#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179415 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/12/4331260.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_4331260
loop_
_publ_author_name
'Steven Stevenson'
'Coralie B. Rose'
'Juliya S. Maslenikova'
'Jimmy R. Villarreal'
'Mary A. Mackey'
'Brandon Q. Mercado'
'Kelly Chen'
'Marilyn M. Olmstead'
'Alan L. Balch'
_publ_section_title
;
 Selective Synthesis, Isolation, and Crystallographic Characterization of
 LaSc2N@Ih-C80
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13096
_journal_page_last               13102
_journal_paper_doi               10.1021/ic300888e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C80 La N Sc2, C36 H44 N4 Ni, 2(C6 H6)'
_chemical_formula_sum            'C128 H56 La N5 Ni Sc2'
_chemical_formula_weight         1951.32
_chemical_name_common            LaSc2N@Ih(7)-C80.Ni(OEP).2benzene
_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                 95.385(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3518(8)
_cell_length_b                   14.9702(8)
_cell_length_c                   19.6995(8)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.5
_cell_volume                     7443.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'Apex2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       ω
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47355
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       block
_exptl_crystal_F_000             3944
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.604
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         10382
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0554P)²+15.5628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                8246
_reflns_number_total             10382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300888e_si_001_1.cif
_cod_data_source_block           bqm15
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4331260
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_group
La1 La 0.762636(8) 0.5000 0.146542(11) 0.02251(7) Uani 1 2 d S .
Sc1 Sc 0.64987(5) 0.40995(8) 0.22283(6) 0.0194(2) Uani 0.50 1 d P .
Sc2 Sc 0.66290(5) 0.62876(8) 0.22081(6) 0.0195(2) Uani 0.50 1 d P .
N1 N 0.69007(14) 0.5137(5) 0.19841(19) 0.0149(16) Uani 0.50 1 d P .
C1 C 0.6260(3) 0.3956(4) 0.3420(3) 0.0213(11) Uani 0.50 1 d PU -1
C2 C 0.6129(3) 0.3218(5) 0.2957(4) 0.0264(15) Uani 0.50 1 d PU -1
C3 C 0.5714(2) 0.3542(4) 0.2432(4) 0.0251(12) Uani 0.50 1 d PU -1
C4 C 0.5608(2) 0.4457(4) 0.2600(3) 0.0244(11) Uani 0.50 1 d PU -1
C5 C 0.5932(2) 0.4711(4) 0.3211(3) 0.0192(12) Uani 0.50 1 d PU -1
C6 C 0.6076(3) 0.5618(5) 0.3370(3) 0.0198(11) Uani 0.50 1 d PU -1
C7 C 0.6560(3) 0.5759(6) 0.3762(4) 0.0240(16) Uani 0.50 1 d PU -1
C8 C 0.69074(19) 0.5103(11) 0.3953(2) 0.016(2) Uani 0.50 1 d PU -1
C9 C 0.6777(3) 0.4129(5) 0.3764(4) 0.0223(15) Uani 0.50 1 d PU -1
C10 C 0.7186(4) 0.3548(4) 0.3620(3) 0.0217(12) Uani 0.50 1 d PU -1
C11 C 0.7094(2) 0.2873(3) 0.3098(3) 0.0248(11) Uani 0.50 1 d PU -1
C12 C 0.6586(2) 0.2698(3) 0.2758(3) 0.0257(11) Uani 0.50 1 d PU -1
C13 C 0.6583(3) 0.2456(4) 0.2046(4) 0.0263(12) Uani 0.50 1 d PU -1
C14 C 0.6173(2) 0.2772(3) 0.1544(3) 0.0275(12) Uani 0.50 1 d PU -1
C15 C 0.5753(8) 0.3348(15) 0.1679(8) 0.021(3) Uani 0.50 1 d PU -1
C16 C 0.5590(2) 0.4015(5) 0.1222(3) 0.0258(12) Uani 0.50 1 d PU -1
C17 C 0.54235(17) 0.4884(10) 0.1418(3) 0.022(2) Uani 0.50 1 d PU -1
C18 C 0.54583(17) 0.5143(6) 0.2112(3) 0.023(2) Uani 0.50 1 d PU -1
C19 C 0.5596(2) 0.6042(5) 0.2282(3) 0.0230(11) Uani 0.50 1 d PU -1
C20 C 0.5879(2) 0.6318(4) 0.2910(3) 0.0230(11) Uani 0.50 1 d PU -1
C21 C 0.6160(3) 0.7140(5) 0.2832(4) 0.0251(15) Uani 0.50 1 d PU -1
C22 C 0.6690(2) 0.7224(3) 0.3167(3) 0.0241(11) Uani 0.50 1 d PU -1
C23 C 0.6874(3) 0.6533(4) 0.3637(3) 0.0228(11) Uani 0.50 1 d PU -1
C24 C 0.7418(3) 0.6272(4) 0.3744(3) 0.0210(12) Uani 0.50 1 d PU -1
C25 C 0.7442(2) 0.5339(4) 0.3943(3) 0.0259(11) Uani 0.50 1 d PU -1
C26 C 0.7853(2) 0.4787(3) 0.3751(3) 0.0270(14) Uani 0.50 1 d PU -1
C27 C 0.7719(3) 0.3864(4) 0.3609(3) 0.0228(11) Uani 0.50 1 d PU -1
C28 C 0.7968(3) 0.3397(4) 0.3093(3) 0.0246(13) Uani 0.50 1 d PU -1
C29 C 0.7570(11) 0.272(2) 0.2783(15) 0.029(4) Uani 0.50 1 d PU -1
C30 C 0.7576(3) 0.2575(4) 0.2071(4) 0.0249(12) Uani 0.50 1 d PU -1
C31 C 0.7071(3) 0.2390(3) 0.1725(3) 0.0262(11) Uani 0.50 1 d PU -1
C32 C 0.6962(3) 0.2645(4) 0.1026(4) 0.0258(14) Uani 0.50 1 d PU -1
C33 C 0.6413(4) 0.2887(5) 0.0914(4) 0.0266(17) Uani 0.50 1 d PU -1
C34 C 0.6250(3) 0.3565(5) 0.0425(4) 0.0242(15) Uani 0.50 1 d PU -1
C35 C 0.5823(2) 0.4115(4) 0.0591(3) 0.0266(11) Uani 0.50 1 d PU -1
C36 C 0.57992(19) 0.508(2) 0.0397(2) 0.023(3) Uani 0.50 1 d PU -1
C37 C 0.5553(2) 0.5519(4) 0.0914(3) 0.0246(11) Uani 0.50 1 d PU -1
C38 C 0.5710(2) 0.6410(4) 0.1086(3) 0.0237(11) Uani 0.50 1 d PU -1
C39 C 0.5700(7) 0.6702(15) 0.1807(8) 0.015(2) Uani 0.50 1 d PU -1
C40 C 0.6042(2) 0.7388(3) 0.2099(3) 0.0253(11) Uani 0.50 1 d PU -1
C41 C 0.7973(2) 0.2960(4) 0.1698(3) 0.0265(11) Uani 0.50 1 d PU -1
C42 C 0.7902(9) 0.3190(15) 0.1016(8) 0.026(3) Uani 0.50 1 d PU -1
C43 C 0.7354(2) 0.3056(4) 0.0665(3) 0.0279(12) Uani 0.50 1 d PU -1
C44 C 0.7179(4) 0.3696(6) 0.0148(4) 0.0241(17) Uani 0.50 1 d PU -1
C45 C 0.6642(3) 0.3936(4) 0.0043(3) 0.0269(12) Uani 0.50 1 d PU -1
C46 C 0.6617(2) 0.4860(6) -0.0149(2) 0.026(2) Uani 0.50 1 d PU -1
C47 C 0.6203(2) 0.5423(4) 0.0049(3) 0.0271(11) Uani 0.50 1 d PU -1
C48 C 0.6344(3) 0.6321(6) 0.0184(4) 0.0252(16) Uani 0.50 1 d PU -1
C49 C 0.6097(3) 0.6811(4) 0.0698(3) 0.0253(11) Uani 0.50 1 d PU -1
C50 C 0.6470(4) 0.7439(5) 0.1021(4) 0.0241(16) Uani 0.50 1 d PU -1
C51 C 0.6460(2) 0.7720(4) 0.1713(3) 0.0235(11) Uani 0.50 1 d PU -1
C52 C 0.6972(2) 0.7847(3) 0.2068(3) 0.0234(11) Uani 0.50 1 d PU -1
C53 C 0.7086(2) 0.7597(4) 0.2784(3) 0.0260(11) Uani 0.50 1 d PU -1
C54 C 0.7643(10) 0.725(2) 0.2865(14) 0.025(3) Uani 0.50 1 d PU -1
C55 C 0.7806(3) 0.6638(4) 0.3359(4) 0.0239(12) Uani 0.50 1 d PU -1
C56 C 0.8241(2) 0.6093(4) 0.3201(3) 0.0266(11) Uani 0.50 1 d PU -1
C57 C 0.8263(2) 0.5173(4) 0.3396(3) 0.0282(18) Uani 0.50 1 d PU -1
C58 C 0.8503(2) 0.4693(4) 0.2871(3) 0.0298(13) Uani 0.50 1 d PU -1
C59 C 0.8351(4) 0.3820(8) 0.2720(5) 0.024(2) Uani 0.50 1 d PU -1
C60 C 0.8368(3) 0.3560(5) 0.2010(4) 0.0258(15) Uani 0.50 1 d PU -1
C61 C 0.8535(3) 0.4151(5) 0.1480(4) 0.0281(14) Uani 0.50 1 d PU -1
C62 C 0.8231(2) 0.3918(4) 0.0842(3) 0.0301(13) Uani 0.50 1 d PU -1
C63 C 0.8041(4) 0.4600(8) 0.0342(5) 0.030(2) Uani 0.50 1 d PU -1
C64 C 0.7509(3) 0.4455(4) 0.0021(3) 0.0270(12) Uani 0.50 1 d PU -1
C65 C 0.7148(2) 0.5180(3) -0.0158(2) 0.0265(16) Uani 0.50 1 d PU -1
C66 C 0.7294(4) 0.6058(6) 0.0030(4) 0.0261(18) Uani 0.50 1 d PU -1
C67 C 0.6866(3) 0.6646(4) 0.0176(3) 0.0256(11) Uani 0.50 1 d PU -1
C68 C 0.6958(3) 0.7322(4) 0.0700(4) 0.0249(13) Uani 0.50 1 d PU -1
C69 C 0.7450(2) 0.7425(3) 0.1058(3) 0.0272(12) Uani 0.50 1 d PU -1
C70 C 0.7456(2) 0.7701(4) 0.1749(4) 0.0239(11) Uani 0.50 1 d PU -1
C71 C 0.7859(3) 0.7392(4) 0.2248(4) 0.0281(13) Uani 0.50 1 d PU -1
C72 C 0.8268(3) 0.6806(5) 0.2068(4) 0.0269(14) Uani 0.50 1 d PU -1
C73 C 0.8460(4) 0.6196(8) 0.2550(5) 0.0231(19) Uani 0.50 1 d PU -1
C74 C 0.86432(19) 0.5309(4) 0.2358(3) 0.0274(12) Uani 0.50 1 d PU -1
C75 C 0.86614(17) 0.5115(9) 0.1651(3) 0.022(2) Uani 0.50 1 d PU -1
C76 C 0.8499(3) 0.5737(5) 0.1148(4) 0.0288(14) Uani 0.50 1 d PU -1
C77 C 0.8187(4) 0.5519(8) 0.0508(5) 0.031(2) Uani 0.50 1 d PU -1
C78 C 0.7805(2) 0.6206(4) 0.0357(3) 0.0295(12) Uani 0.50 1 d PU -1
C79 C 0.7856(9) 0.6876(14) 0.0867(8) 0.022(2) Uani 0.50 1 d PU -1
C80 C 0.8287(2) 0.6576(4) 0.1373(3) 0.0305(12) Uani 0.50 1 d PU -1
Ni1 Ni 0.518316(15) 0.5000 0.417892(19) 0.00927(9) Uani 1 2 d S .
N2 N 0.46365(10) 0.5000 0.34086(14) 0.0141(5) Uani 1 2 d S .
N3 N 0.51922(7) 0.36878(12) 0.41667(10) 0.0127(4) Uani 1 1 d . .
N4 N 0.57599(10) 0.5000 0.49089(13) 0.0104(5) Uani 1 2 d S .
C81 C 0.40523(10) 0.45501(19) 0.24876(13) 0.0242(5) Uani 1 1 d . .
C82 C 0.44094(9) 0.42735(17) 0.30664(12) 0.0174(5) Uani 1 1 d . .
C83 C 0.45148(9) 0.33959(17) 0.32321(13) 0.0203(5) Uani 1 1 d . .
H83 H 0.4317 0.2949 0.2978 0.024 Uiso 1 1 calc R .
C84 C 0.48872(9) 0.31229(16) 0.37403(13) 0.0177(5) Uani 1 1 d . .
C85 C 0.50256(10) 0.21995(16) 0.38766(16) 0.0253(6) Uani 1 1 d . .
C86 C 0.54175(10) 0.21995(15) 0.43889(15) 0.0226(5) Uani 1 1 d . .
C87 C 0.55181(9) 0.31260(14) 0.45668(12) 0.0141(4) Uani 1 1 d . .
C88 C 0.59006(9) 0.33977(14) 0.50606(12) 0.0136(4) Uani 1 1 d . .
H88 H 0.6096 0.2950 0.5316 0.016 Uiso 1 1 calc R .
C89 C 0.60202(8) 0.42730(14) 0.52110(11) 0.0117(4) Uani 1 1 d . .
C90 C 0.64510(9) 0.45474(15) 0.57012(11) 0.0130(4) Uani 1 1 d . .
C91 C 0.37802(11) 0.3918(2) 0.19786(15) 0.0357(7) Uani 1 1 d . .
H91A H 0.3492 0.4238 0.1706 0.043 Uiso 1 1 calc R .
H91B H 0.3618 0.3427 0.2225 0.043 Uiso 1 1 calc R .
C92 C 0.41594(13) 0.3519(3) 0.14980(16) 0.0470(9) Uani 1 1 d . .
H92A H 0.3966 0.3098 0.1185 0.070 Uiso 1 1 calc R .
H92B H 0.4447 0.3204 0.1766 0.070 Uiso 1 1 calc R .
H92C H 0.4308 0.3999 0.1236 0.070 Uiso 1 1 calc R .
C93 C 0.47831(12) 0.14228(19) 0.3474(2) 0.0438(9) Uani 1 1 d . .
H93A H 0.4394 0.1503 0.3410 0.053 Uiso 1 1 calc R .
H93B H 0.4857 0.0867 0.3738 0.053 Uiso 1 1 calc R .
C94 C 0.49927(14) 0.1322(3) 0.2776(2) 0.0628(13) Uani 1 1 d . .
H94A H 0.4832 0.0795 0.2546 0.094 Uiso 1 1 calc R .
H94B H 0.5379 0.1251 0.2835 0.094 Uiso 1 1 calc R .
H94C H 0.4902 0.1855 0.2501 0.094 Uiso 1 1 calc R .
C95 C 0.57195(11) 0.14302(16) 0.4717(2) 0.0370(8) Uani 1 1 d . .
H95A H 0.5514 0.0875 0.4622 0.044 Uiso 1 1 calc R .
H95B H 0.5759 0.1520 0.5218 0.044 Uiso 1 1 calc R .
C96 C 0.62718(12) 0.1317(2) 0.4466(2) 0.0460(9) Uani 1 1 d . .
H96A H 0.6453 0.0811 0.4702 0.069 Uiso 1 1 calc R .
H96B H 0.6479 0.1863 0.4563 0.069 Uiso 1 1 calc R .
H96C H 0.6235 0.1205 0.3974 0.069 Uiso 1 1 calc R .
C97 C 0.68369(9) 0.39212(16) 0.60724(12) 0.0181(5) Uani 1 1 d . .
H97A H 0.6646 0.3388 0.6218 0.022 Uiso 1 1 calc R .
H97B H 0.7004 0.4219 0.6487 0.022 Uiso 1 1 calc R .
C98 C 0.72669(10) 0.36284(19) 0.56245(14) 0.0255(6) Uani 1 1 d . .
H98A H 0.7522 0.3242 0.5889 0.038 Uiso 1 1 calc R .
H98B H 0.7450 0.4156 0.5469 0.038 Uiso 1 1 calc R .
H98C H 0.7104 0.3299 0.5229 0.038 Uiso 1 1 calc R .
C99 C 0.47462(14) -0.1331(3) 0.0590(2) 0.0528(10) Uani 1 1 d . .
H99 H 0.4571 -0.1340 0.0995 0.063 Uiso 1 1 calc R .
C100 C 0.52916(14) -0.1318(3) 0.0624(2) 0.0497(9) Uani 1 1 d . .
H100 H 0.5494 -0.1302 0.1054 0.060 Uiso 1 1 calc R .
C101 C 0.55413(14) -0.1330(3) 0.0037(2) 0.0601(12) Uani 1 1 d . .
H101 H 0.5917 -0.1337 0.0064 0.072 Uiso 1 1 calc R .
C102 C 0.72619(18) 0.0000 0.2317(2) 0.0410(11) Uani 1 2 d S .
H102 H 0.7634 0.0000 0.2430 0.049 Uiso 1 2 calc SR .
C103 C 0.7060(2) 0.0000 0.1643(2) 0.0454(12) Uani 1 2 d S .
H103 H 0.7293 0.0000 0.1292 0.054 Uiso 1 2 calc SR .
C104 C 0.6524(2) 0.0000 0.1478(2) 0.0416(11) Uani 1 2 d S .
H104 H 0.6385 0.0000 0.1013 0.050 Uiso 1 2 calc SR .
C105 C 0.61824(18) 0.0000 0.1986(2) 0.0356(10) Uani 1 2 d S .
H105 H 0.5810 0.0000 0.1870 0.043 Uiso 1 2 calc SR .
C106 C 0.63836(16) 0.0000 0.2661(2) 0.0288(8) Uani 1 2 d S .
H106 H 0.6150 0.0000 0.3012 0.035 Uiso 1 2 calc SR .
C107 C 0.69258(17) 0.0000 0.2827(2) 0.0327(9) Uani 1 2 d S .
H107 H 0.7066 0.0000 0.3291 0.039 Uiso 1 2 calc SR .
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'
La La -0.2871 2.4523 '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
N1 La1 C77 148.5(3) 6_565 6_565
N1 La1 C77 155.4(3) . 6_565
N1 La1 C77 155.4(3) 6_565 .
N1 La1 C77 148.5(3) . .
C77 La1 C77 34.9(5) 6_565 .
N1 La1 C76 147.2(2) 6_565 6_565
N1 La1 C76 157.0(2) . 6_565
C77 La1 C76 32.7(3) 6_565 6_565
C77 La1 C76 54.1(3) . 6_565
N1 La1 C76 157.0(2) 6_565 .
N1 La1 C76 147.2(2) . .
C77 La1 C76 54.1(3) 6_565 .
C77 La1 C76 32.7(3) . .
C76 La1 C76 50.2(3) 6_565 .
N1 La1 C63 147.0(3) 6_565 6_565
N1 La1 C63 142.7(3) . 6_565
C77 La1 C63 32.5(2) 6_565 6_565
C77 La1 C63 11.1(3) . 6_565
C76 La1 C63 58.2(3) 6_565 6_565
C76 La1 C63 43.8(3) . 6_565
N1 La1 C63 142.7(3) 6_565 .
N1 La1 C63 147.0(3) . .
C77 La1 C63 11.1(3) 6_565 .
C77 La1 C63 32.5(2) . .
C76 La1 C63 43.8(3) 6_565 .
C76 La1 C63 58.2(3) . .
C63 La1 C63 26.6(5) 6_565 .
N1 La1 C62 146.1(2) 6_565 6_565
N1 La1 C62 135.6(2) . 6_565
C77 La1 C62 57.1(3) 6_565 6_565
C77 La1 C62 23.7(3) . 6_565
C76 La1 C62 66.5(2) 6_565 6_565
C76 La1 C62 22.3(2) . 6_565
C63 La1 C62 32.7(2) 6_565 6_565
C63 La1 C62 56.1(3) . 6_565
N1 La1 C62 135.6(2) 6_565 .
N1 La1 C62 146.1(2) . .
C77 La1 C62 23.7(3) 6_565 .
C77 La1 C62 57.1(3) . .
C76 La1 C62 22.3(2) 6_565 .
C76 La1 C62 66.5(2) . .
C63 La1 C62 56.2(3) 6_565 .
C63 La1 C62 32.7(2) . .
C62 La1 C62 76.6(3) 6_565 .
N1 La1 C75 143.16(17) 6_565 6_565
N1 La1 C75 144.35(15) . 6_565
C77 La1 C75 58.0(3) 6_565 6_565
C77 La1 C75 60.7(3) . 6_565
C76 La1 C75 31.0(3) 6_565 6_565
C76 La1 C75 36.7(3) . 6_565
C63 La1 C75 69.9(3) 6_565 6_565
C63 La1 C75 68.0(3) . 6_565
C62 La1 C75 58.9(3) 6_565 6_565
C62 La1 C75 53.2(3) . 6_565
N1 La1 C75 144.35(15) 6_565 .
N1 La1 C75 143.16(17) . .
C77 La1 C75 60.7(3) 6_565 .
C77 La1 C75 58.0(3) . .
C76 La1 C75 36.7(3) 6_565 .
C76 La1 C75 31.0(3) . .
C63 La1 C75 68.0(3) 6_565 .
C63 La1 C75 69.9(3) . .
C62 La1 C75 53.2(3) 6_565 .
C62 La1 C75 58.9(3) . .
C75 La1 C75 7.5(6) 6_565 .
N1 Sc1 N1 8.7(3) 6_565 .
N1 Sc1 C2 156.8(3) 6_565 .
N1 Sc1 C2 153.9(3) . .
N1 Sc1 C3 155.2(3) 6_565 .
N1 Sc1 C3 147.4(3) . .
C2 Sc1 C3 39.0(3) . .
N1 Sc1 C20 149.4(2) 6_565 6_565
N1 Sc1 C20 141.5(2) . 6_565
C2 Sc1 C20 24.3(2) . 6_565
C3 Sc1 C20 26.2(2) . 6_565
N1 Sc1 C19 136.5(3) 6_565 6_565
N1 Sc1 C19 129.0(2) . 6_565
C2 Sc1 C19 55.7(3) . 6_565
C3 Sc1 C19 18.66(17) . 6_565
C20 Sc1 C19 36.5(2) 6_565 6_565
N1 Sc1 C12 136.2(2) 6_565 .
N1 Sc1 C12 142.8(2) . .
C2 Sc1 C12 37.6(2) . .
C3 Sc1 C12 68.4(2) . .
C20 Sc1 C12 61.8(2) 6_565 .
C19 Sc1 C12 87.1(2) 6_565 .
N1 Sc1 C15 133.6(4) 6_565 .
N1 Sc1 C15 132.9(4) . .
C2 Sc1 C15 69.3(4) . .
C3 Sc1 C15 38.5(4) . .
C20 Sc1 C15 64.5(4) 6_565 .
C19 Sc1 C15 39.4(5) 6_565 .
C12 Sc1 C15 79.4(5) . .
N1 Sc1 C21 161.2(3) 6_565 6_565
N1 Sc1 C21 163.5(2) . 6_565
C2 Sc1 C21 14.1(2) . 6_565
C3 Sc1 C21 41.9(3) . 6_565
C20 Sc1 C21 35.8(2) 6_565 6_565
C19 Sc1 C21 60.3(3) 6_565 6_565
C12 Sc1 C21 27.5(2) . 6_565
C15 Sc1 C21 63.5(5) . 6_565
N1 Sc1 C39 140.1(4) 6_565 6_565
N1 Sc1 C39 138.5(4) . 6_565
C2 Sc1 C39 62.5(4) . 6_565
C3 Sc1 C39 31.5(4) . 6_565
C20 Sc1 C39 57.3(4) 6_565 6_565
C19 Sc1 C39 34.3(5) 6_565 6_565
C12 Sc1 C39 75.6(5) . 6_565
C15 Sc1 C39 7.2(7) . 6_565
C21 Sc1 C39 57.5(4) 6_565 6_565
N1 Sc1 C1 123.5(2) 6_565 .
N1 Sc1 C1 118.84(19) . .
C2 Sc1 C1 35.3(3) . .
C3 Sc1 C1 59.8(2) . .
C20 Sc1 C1 33.6(2) 6_565 .
C19 Sc1 C1 67.6(2) 6_565 .
C12 Sc1 C1 61.6(2) . .
C15 Sc1 C1 97.8(4) . .
C21 Sc1 C1 48.5(2) 6_565 .
C39 Sc1 C1 90.6(4) 6_565 .
C12 Sc2 C13 45.0(3) 6_565 6_565
C12 Sc2 N1 154.2(2) 6_565 .
C13 Sc2 N1 149.5(2) 6_565 .
C12 Sc2 C2 42.2(3) 6_565 6_565
C13 Sc2 C2 75.3(3) 6_565 6_565
N1 Sc2 C2 135.1(3) . 6_565
C12 Sc2 C14 76.5(3) 6_565 6_565
C13 Sc2 C14 40.8(2) 6_565 6_565
N1 Sc2 C14 128.5(2) . 6_565
C2 Sc2 C14 82.9(3) 6_565 6_565
C12 Sc2 C21 30.9(3) 6_565 .
C13 Sc2 C21 59.6(3) 6_565 .
N1 Sc2 C21 150.9(2) . .
C2 Sc2 C21 15.73(18) 6_565 .
C14 Sc2 C21 71.1(2) 6_565 .
C12 Sc2 C40 51.6(3) 6_565 .
C13 Sc2 C40 39.0(2) 6_565 .
N1 Sc2 C40 153.6(2) . .
C2 Sc2 C40 51.8(3) 6_565 .
C14 Sc2 C40 31.6(2) 6_565 .
C21 Sc2 C40 39.5(2) . .
C12 Sc2 N1 153.9(2) 6_565 6_565
C13 Sc2 N1 153.8(2) 6_565 6_565
N1 Sc2 N1 4.55(16) . 6_565
C2 Sc2 N1 130.9(2) 6_565 6_565
C14 Sc2 N1 129.52(19) 6_565 6_565
C21 Sc2 N1 146.6(2) . 6_565
C40 Sc2 N1 151.89(19) . 6_565
C12 Sc2 C22 18.8(2) 6_565 .
C13 Sc2 C22 62.9(3) 6_565 .
N1 Sc2 C22 136.3(2) . .
C2 Sc2 C22 40.9(2) 6_565 .
C14 Sc2 C22 95.1(2) 6_565 .
C21 Sc2 C22 36.9(3) . .
C40 Sc2 C22 68.1(2) . .
N1 Sc2 C22 135.34(19) 6_565 .
C12 Sc2 C51 59.2(2) 6_565 .
C13 Sc2 C51 15.7(2) 6_565 .
N1 Sc2 C51 140.2(2) . .
C2 Sc2 C51 82.9(3) 6_565 .
C14 Sc2 C51 26.7(2) 6_565 .
C21 Sc2 C51 67.6(2) . .
C40 Sc2 C51 36.6(2) . .
N1 Sc2 C51 143.55(18) 6_565 .
C22 Sc2 C51 77.7(2) . .
C12 Sc2 C11 36.7(2) 6_565 6_565
C13 Sc2 C11 67.7(3) 6_565 6_565
N1 Sc2 C11 118.63(19) . 6_565
C2 Sc2 C11 66.3(2) 6_565 6_565
C14 Sc2 C11 107.5(2) 6_565 6_565
C21 Sc2 C11 62.5(3) . 6_565
C40 Sc2 C11 87.8(2) . 6_565
N1 Sc2 C11 119.69(17) 6_565 6_565
C22 Sc2 C11 25.86(19) . 6_565
C51 Sc2 C11 83.3(2) . 6_565
Sc2 N1 Sc1 116.88(19) . .
Sc2 N1 La1 121.6(3) . .
Sc1 N1 La1 121.5(3) . .
C5 C1 C9 117.9(6) . .
C5 C1 C2 109.1(6) . .
C9 C1 C2 125.2(6) . .
C5 C1 Sc1 81.3(3) . .
C9 C1 Sc1 97.9(4) . .
C2 C1 Sc1 62.2(3) . .
C5 C1 Sc2 95.4(4) . 6_565
C9 C1 Sc2 93.8(4) . 6_565
C2 C1 Sc2 54.0(3) . 6_565
C1 C2 C12 115.5(6) . .
C1 C2 C3 107.1(6) . .
C12 C2 C3 120.6(7) . .
C1 C2 Sc2 93.1(4) . 6_565
C12 C2 Sc2 58.4(3) . 6_565
C3 C2 Sc2 80.6(4) . 6_565
C1 C2 Sc1 82.4(4) . .
C12 C2 Sc1 75.8(3) . .
C3 C2 Sc1 70.8(3) . .
C4 C3 C2 106.7(6) . .
C4 C3 C15 115.8(10) . .
C2 C3 C15 120.6(10) . .
C4 C3 Sc1 82.8(3) . .
C2 C3 Sc1 70.2(4) . .
C15 C3 Sc1 75.8(8) . .
C4 C3 Sc2 98.4(3) . 6_565
C2 C3 Sc2 62.1(3) . 6_565
C15 C3 Sc2 72.0(8) . 6_565
C18 C4 C3 124.9(6) . .
C18 C4 C5 117.7(5) . .
C3 C4 C5 109.7(5) . .
C18 C4 Sc1 98.4(3) . .
C3 C4 Sc1 62.3(3) . .
C5 C4 Sc1 80.8(3) . .
C6 C5 C1 123.6(6) . .
C6 C5 C4 123.0(5) . .
C1 C5 C4 107.4(5) . .
C6 C5 Sc1 109.8(4) . .
C1 C5 Sc1 66.7(3) . .
C4 C5 Sc1 67.0(3) . .
C7 C6 C5 117.0(6) . .
C7 C6 C20 118.1(7) . .
C5 C6 C20 118.9(6) . .
C7 C6 Sc1 92.4(4) . 6_565
C5 C6 Sc1 94.7(4) . 6_565
C20 C6 Sc1 59.2(3) . 6_565
C8 C7 C6 124.0(8) . .
C8 C7 C23 106.1(7) . .
C6 C7 C23 119.7(7) . .
C7 C8 C25 114.8(11) . .
C7 C8 C9 120.3(7) . .
C25 C8 C9 115.0(9) . .
C10 C9 C1 116.8(7) . .
C10 C9 C8 119.5(7) . .
C1 C9 C8 116.8(6) . .
C9 C10 C27 121.0(7) . .
C9 C10 C11 120.3(8) . .
C27 C10 C11 108.0(6) . .
C12 C11 C29 122.3(13) . .
C12 C11 C10 122.9(6) . .
C29 C11 C10 109.4(13) . .
C12 C11 Sc2 52.0(3) . 6_565
C29 C11 Sc2 98.3(12) . 6_565
C10 C11 Sc2 101.0(4) . 6_565
C12 C11 Sc1 55.2(3) . .
C29 C11 Sc1 105.2(13) . .
C10 C11 Sc1 91.1(3) . .
C11 C12 C13 115.1(5) . .
C11 C12 C2 118.4(6) . .
C13 C12 C2 117.2(6) . .
C11 C12 Sc2 91.3(3) . 6_565
C13 C12 Sc2 68.8(3) . 6_565
C2 C12 Sc2 79.4(4) . 6_565
C11 C12 Sc1 95.0(3) . .
C13 C12 Sc1 78.5(3) . .
C2 C12 Sc1 66.6(3) . .
C31 C13 C14 108.2(6) . .
C31 C13 C12 121.1(6) . .
C14 C13 C12 121.2(6) . .
C31 C13 Sc2 95.7(4) . 6_565
C14 C13 Sc2 79.6(3) . 6_565
C12 C13 Sc2 66.3(3) . 6_565
C31 C13 Sc1 102.6(3) . .
C14 C13 Sc1 73.1(3) . .
C12 C13 Sc1 66.9(3) . .
C15 C14 C33 118.3(8) . .
C15 C14 C13 125.2(9) . .
C33 C14 C13 107.0(6) . .
C15 C14 Sc2 81.9(9) . 6_565
C33 C14 Sc2 101.3(4) . 6_565
C13 C14 Sc2 59.6(3) . 6_565
C15 C14 Sc1 68.3(9) . .
C33 C14 Sc1 103.0(4) . .
C13 C14 Sc1 73.2(3) . .
C16 C15 C14 120.2(11) . .
C16 C15 C3 117.0(16) . .
C14 C15 C3 114.7(14) . .
C16 C15 Sc1 97.6(11) . .
C14 C15 Sc1 78.1(9) . .
C3 C15 Sc1 65.6(8) . .
C16 C15 Sc2 108.9(11) . 6_565
C14 C15 Sc2 62.8(8) . 6_565
C3 C15 Sc2 71.3(8) . 6_565
C15 C16 C17 124.0(10) . .
C15 C16 C35 121.2(9) . .
C17 C16 C35 107.1(6) . .
C18 C17 C16 121.0(8) . .
C18 C17 C37 119.2(10) . .
C16 C17 C37 109.0(6) . .
C17 C18 C19 118.6(8) . .
C17 C18 C4 116.1(8) . .
C19 C18 C4 118.5(5) . .
C17 C18 Sc1 99.2(4) . 6_565
C19 C18 Sc1 53.3(3) . 6_565
C4 C18 Sc1 92.7(3) . 6_565
C39 C19 C18 124.5(9) . .
C39 C19 C20 105.2(9) . .
C18 C19 C20 124.6(6) . .
C39 C19 Sc1 77.6(8) . 6_565
C18 C19 Sc1 97.1(3) . 6_565
C20 C19 Sc1 69.4(3) . 6_565
C39 C19 Sc2 67.6(8) . .
C18 C19 Sc2 109.7(3) . .
C20 C19 Sc2 65.9(3) . .
C19 C20 C21 111.6(6) . .
C19 C20 C6 116.7(6) . .
C21 C20 C6 122.8(6) . .
C19 C20 Sc1 74.1(3) . 6_565
C21 C20 Sc1 78.1(4) . 6_565
C6 C20 Sc1 87.3(3) . 6_565
C19 C20 Sc2 82.0(3) . .
C21 C20 Sc2 62.5(3) . .
C6 C20 Sc2 95.7(3) . .
C20 C21 C22 118.3(6) . .
C20 C21 C40 105.0(6) . .
C22 C21 C40 120.9(6) . .
C20 C21 Sc2 82.1(4) . .
C22 C21 Sc2 77.2(4) . .
C40 C21 Sc2 70.9(3) . .
C20 C21 Sc1 66.2(3) . 6_565
C22 C21 Sc1 86.2(4) . 6_565
C40 C21 Sc1 76.3(3) . 6_565
C53 C22 C23 114.9(6) . .
C53 C22 C21 117.5(6) . .
C23 C22 C21 117.6(6) . .
C53 C22 Sc2 78.7(3) . .
C23 C22 Sc2 94.7(3) . .
C21 C22 Sc2 65.9(3) . .
C53 C22 Sc1 90.8(3) . 6_565
C23 C22 Sc1 86.6(3) . 6_565
C21 C22 Sc1 61.8(3) . 6_565
C24 C23 C22 122.8(6) . .
C24 C23 C7 107.2(6) . .
C22 C23 C7 122.6(6) . .
C24 C23 Sc2 103.1(4) . .
C22 C23 Sc2 55.2(3) . .
C7 C23 Sc2 89.5(4) . .
C55 C24 C23 121.8(6) . .
C55 C24 C25 120.4(7) . .
C23 C24 C25 108.6(6) . .
C8 C25 C26 126.6(8) . .
C8 C25 C24 103.2(8) . .
C26 C25 C24 120.4(6) . .
C25 C26 C57 119.0(5) . .
C25 C26 C27 116.5(5) . .
C57 C26 C27 117.4(5) . .
C28 C27 C10 109.2(6) . .
C28 C27 C26 119.7(6) . .
C10 C27 C26 121.2(6) . .
C59 C28 C27 121.2(7) . .
C59 C28 C29 123.4(14) . .
C27 C28 C29 106.9(13) . .
C30 C29 C11 123(2) . .
C30 C29 C28 116(2) . .
C11 C29 C28 106(2) . .
C31 C30 C41 118.7(6) . .
C31 C30 C29 114.3(12) . .
C41 C30 C29 121.3(14) . .
C30 C31 C32 119.7(6) . .
C30 C31 C13 123.1(6) . .
C32 C31 C13 107.9(6) . .
C30 C31 Sc2 94.5(4) . 6_565
C32 C31 Sc2 95.9(4) . 6_565
C13 C31 Sc2 49.3(3) . 6_565
C43 C32 C31 121.1(6) . .
C43 C32 C33 122.0(7) . .
C31 C32 C33 108.2(7) . .
C34 C33 C32 119.7(8) . .
C34 C33 C14 123.0(8) . .
C32 C33 C14 108.6(7) . .
C34 C33 Sc2 108.3(5) . 6_565
C32 C33 Sc2 82.5(5) . 6_565
C14 C33 Sc2 48.8(3) . 6_565
C45 C34 C35 118.8(7) . .
C45 C34 C33 117.6(7) . .
C35 C34 C33 115.6(8) . .
C34 C35 C16 121.5(6) . .
C34 C35 C36 121.0(6) . .
C16 C35 C36 108.2(6) . .
C47 C36 C37 125(2) . .
C47 C36 C35 118.3(15) . .
C37 C36 C35 106.3(11) . .
C36 C37 C38 118.6(12) . .
C36 C37 C17 109.4(14) . .
C38 C37 C17 122.3(7) . .
C37 C38 C49 117.2(6) . .
C37 C38 C39 118.2(10) . .
C49 C38 C39 117.5(9) . .
C19 C39 C40 112.5(12) . .
C19 C39 C38 116.8(15) . .
C40 C39 C38 122.0(13) . .
C19 C39 Sc1 68.2(8) . 6_565
C40 C39 Sc1 76.3(8) . 6_565
C38 C39 Sc1 95.3(9) . 6_565
C19 C39 Sc2 81.1(9) . .
C40 C39 Sc2 62.1(7) . .
C38 C39 Sc2 97.4(8) . .
C39 C40 C51 118.8(7) . .
C39 C40 C21 105.6(9) . .
C51 C40 C21 120.1(6) . .
C39 C40 Sc2 83.2(8) . .
C51 C40 Sc2 77.7(3) . .
C21 C40 Sc2 69.5(3) . .
C39 C40 Sc1 70.1(8) . 6_565
C51 C40 Sc1 90.2(3) . 6_565
C21 C40 Sc1 68.5(3) . 6_565
C42 C41 C30 124.7(11) . .
C42 C41 C60 106.4(10) . .
C30 C41 C60 122.0(6) . .
C41 C42 C62 113.3(13) . .
C41 C42 C43 116.3(16) . .
C62 C42 C43 121.6(15) . .
C41 C42 La1 87.1(8) . .
C62 C42 La1 62.2(8) . .
C43 C42 La1 91.5(10) . .
C32 C43 C44 117.4(6) . .
C32 C43 C42 119.3(9) . .
C44 C43 C42 116.5(10) . .
C45 C44 C43 120.4(7) . .
C45 C44 C64 110.0(7) . .
C43 C44 C64 120.0(7) . .
C44 C45 C34 122.7(7) . .
C44 C45 C46 107.8(6) . .
C34 C45 C46 120.2(6) . .
C47 C46 C65 121.5(7) . .
C47 C46 C45 120.9(6) . .
C65 C46 C45 107.9(6) . .
C36 C47 C48 116.8(14) . .
C36 C47 C46 120.7(14) . .
C48 C47 C46 115.7(6) . .
C47 C48 C67 123.3(7) . .
C47 C48 C49 119.9(7) . .
C67 C48 C49 107.6(7) . .
C38 C49 C48 121.8(6) . .
C38 C49 C50 119.5(7) . .
C48 C49 C50 109.4(7) . .
C51 C50 C49 123.0(7) . .
C51 C50 C68 123.0(7) . .
C49 C50 C68 106.2(7) . .
C52 C51 C50 114.2(6) . .
C52 C51 C40 117.7(6) . .
C50 C51 C40 118.6(6) . .
C52 C51 Sc2 78.4(3) . .
C50 C51 Sc2 96.2(4) . .
C40 C51 Sc2 65.7(3) . .
C51 C52 C70 122.5(6) . .
C51 C52 C53 121.8(5) . .
C70 C52 C53 106.3(5) . .
C51 C52 Sc2 67.8(3) . .
C70 C52 Sc2 102.9(3) . .
C53 C52 Sc2 72.3(3) . .
C22 C53 C52 121.7(5) . .
C22 C53 C54 120.8(12) . .
C52 C53 C54 106.8(12) . .
C22 C53 Sc2 67.3(3) . .
C52 C53 Sc2 73.8(3) . .
C54 C53 Sc2 99.7(13) . .
C55 C54 C71 127(2) . .
C55 C54 C53 121.6(19) . .
C71 C54 C53 107.4(19) . .
C54 C55 C24 117.6(12) . .
C54 C55 C56 114.4(13) . .
C24 C55 C56 119.2(7) . .
C57 C56 C55 120.3(6) . .
C57 C56 C73 109.3(7) . .
C55 C56 C73 119.9(7) . .
C26 C57 C56 120.6(5) . .
C26 C57 C58 121.7(5) . .
C56 C57 C58 107.3(5) . .
C59 C58 C74 122.5(6) . .
C59 C58 C57 119.8(6) . .
C74 C58 C57 109.5(5) . .
C58 C59 C28 120.0(7) . .
C58 C59 C60 115.1(8) . .
C28 C59 C60 117.4(9) . .
C41 C60 C59 119.6(7) . .
C41 C60 C61 108.0(6) . .
C59 C60 C61 124.2(8) . .
C41 C60 La1 84.7(3) . .
C59 C60 La1 94.4(5) . .
C61 C60 La1 61.4(3) . .
C62 C61 C60 107.9(6) . .
C62 C61 C75 120.4(6) . .
C60 C61 C75 119.3(6) . .
C62 C61 La1 73.3(3) . .
C60 C61 La1 89.3(4) . .
C75 C61 La1 73.0(3) . .
C42 C62 C61 104.5(8) . .
C42 C62 C63 121.8(11) . .
C61 C62 C63 121.9(7) . .
C42 C62 La1 88.8(9) . .
C61 C62 La1 74.5(3) . .
C63 C62 La1 73.4(5) . .
C64 C63 C77 116.5(7) . .
C64 C63 C62 115.0(9) . .
C77 C63 C62 116.5(10) . .
C64 C63 La1 88.5(5) . .
C77 C63 La1 72.9(8) . .
C62 C63 La1 73.9(4) . .
C65 C64 C44 105.6(6) . .
C65 C64 C63 122.5(7) . .
C44 C64 C63 124.8(7) . .
C65 C64 La1 91.8(3) . .
C44 C64 La1 93.3(4) . .
C63 C64 La1 62.1(5) . .
C66 C65 C46 122.4(6) . .
C66 C65 C64 119.5(7) . .
C46 C65 C64 108.7(6) . .
C65 C66 C78 118.5(7) . .
C65 C66 C67 115.9(7) . .
C78 C66 C67 119.2(7) . .
C48 C67 C66 120.9(7) . .
C48 C67 C68 108.7(6) . .
C66 C67 C68 119.6(6) . .
C69 C68 C67 121.2(6) . .
C69 C68 C50 121.9(7) . .
C67 C68 C50 108.0(6) . .
C68 C69 C79 116.7(10) . .
C68 C69 C70 116.7(6) . .
C79 C69 C70 119.2(8) . .
C69 C70 C71 120.6(5) . .
C69 C70 C52 121.7(6) . .
C71 C70 C52 109.4(6) . .
C54 C71 C70 109.6(12) . .
C54 C71 C72 118.4(14) . .
C70 C71 C72 121.2(6) . .
C73 C72 C80 117.7(8) . .
C73 C72 C71 117.1(7) . .
C80 C72 C71 118.8(7) . .
C72 C73 C56 122.7(9) . .
C72 C73 C74 121.5(9) . .
C56 C73 C74 106.7(8) . .
C75 C74 C58 126.0(7) . .
C75 C74 C73 118.4(8) . .
C58 C74 C73 107.1(6) . .
C75 C74 La1 60.3(3) . .
C58 C74 La1 93.3(3) . .
C73 C74 La1 90.9(5) . .
C76 C75 C74 121.6(10) . .
C76 C75 C61 115.9(7) . .
C74 C75 C61 112.8(8) . .
C76 C75 La1 73.7(3) . .
C74 C75 La1 91.5(3) . .
C61 C75 La1 73.6(3) . .
C75 C76 C80 117.0(7) . .
C75 C76 C77 124.4(8) . .
C80 C76 C77 105.8(7) . .
C75 C76 La1 75.4(4) . .
C80 C76 La1 87.0(3) . .
C77 C76 La1 73.1(5) . .
C78 C77 C63 118.9(8) . .
C78 C77 C76 108.7(8) . .
C63 C77 C76 120.7(10) . .
C78 C77 La1 87.7(5) . .
C63 C77 La1 74.6(8) . .
C76 C77 La1 74.2(5) . .
C66 C78 C79 117.1(11) . .
C66 C78 C77 124.0(7) . .
C79 C78 C77 110.4(10) . .
C66 C78 La1 92.5(4) . .
C79 C78 La1 85.2(7) . .
C77 C78 La1 62.9(5) . .
C69 C79 C78 125.9(16) . .
C69 C79 C80 120.9(13) . .
C78 C79 C80 106.0(14) . .
C69 C79 La1 105.0(10) . .
C78 C79 La1 67.9(8) . .
C80 C79 La1 68.0(7) . .
C72 C80 C76 123.5(6) . .
C72 C80 C79 119.2(10) . .
C76 C80 C79 109.1(10) . .
C72 C80 La1 93.6(4) . .
C76 C80 La1 63.1(3) . .
C79 C80 La1 83.9(8) . .
N4 Ni1 N2 176.62(11) . .
N4 Ni1 N3 90.01(6) . 6_565
N2 Ni1 N3 89.93(6) . 6_565
N4 Ni1 N3 90.01(6) . .
N2 Ni1 N3 89.93(6) . .
N3 Ni1 N3 177.97(11) 6_565 .
C82 N2 C82 104.3(3) 6_565 .
C82 N2 Ni1 127.80(14) 6_565 .
C82 N2 Ni1 127.80(14) . .
C87 N3 C84 104.30(18) . .
C87 N3 Ni1 127.72(15) . .
C84 N3 Ni1 127.95(16) . .
C89 N4 C89 104.3(2) 6_565 .
C89 N4 Ni1 127.81(13) 6_565 .
C89 N4 Ni1 127.81(13) . .
C81 C81 C82 106.61(15) 6_565 .
C81 C81 C91 129.17(17) 6_565 .
C82 C81 C91 124.1(3) . .
C83 C82 N2 125.2(2) . .
C83 C82 C81 123.6(2) . .
N2 C82 C81 111.2(2) . .
C84 C83 C82 124.3(2) . .
C84 C83 H83 117.9 . .
C82 C83 H83 117.9 . .
C83 C84 N3 124.8(2) . .
C83 C84 C85 124.0(2) . .
N3 C84 C85 111.2(2) . .
C86 C85 C84 106.8(2) . .
C86 C85 C93 129.1(2) . .
C84 C85 C93 124.1(3) . .
C85 C86 C87 106.4(2) . .
C85 C86 C95 129.4(2) . .
C87 C86 C95 124.2(2) . .
C88 C87 N3 125.0(2) . .
C88 C87 C86 123.6(2) . .
N3 C87 C86 111.4(2) . .
C87 C88 C89 124.4(2) . .
C87 C88 H88 117.8 . .
C89 C88 H88 117.8 . .
C88 C89 N4 125.0(2) . .
C88 C89 C90 123.6(2) . .
N4 C89 C90 111.38(19) . .
C90 C90 C89 106.48(12) 6_565 .
C90 C90 C97 128.82(13) 6_565 .
C89 C90 C97 124.5(2) . .
C81 C91 C92 112.5(2) . .
C81 C91 H91A 109.1 . .
C92 C91 H91A 109.1 . .
C81 C91 H91B 109.1 . .
C92 C91 H91B 109.1 . .
H91A C91 H91B 107.8 . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C85 C93 C94 113.0(3) . .
C85 C93 H93A 109.0 . .
C94 C93 H93A 109.0 . .
C85 C93 H93B 109.0 . .
C94 C93 H93B 109.0 . .
H93A C93 H93B 107.8 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C86 C95 C96 113.0(3) . .
C86 C95 H95A 109.0 . .
C96 C95 H95A 109.0 . .
C86 C95 H95B 109.0 . .
C96 C95 H95B 109.0 . .
H95A C95 H95B 107.8 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C90 C97 C98 111.50(19) . .
C90 C97 H97A 109.3 . .
C98 C97 H97A 109.3 . .
C90 C97 H97B 109.3 . .
C98 C97 H97B 109.3 . .
H97A C97 H97B 108.0 . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C101 C99 C100 119.3(4) 2_655 .
C101 C99 H99 120.4 2_655 .
C100 C99 H99 120.4 . .
C101 C100 C99 120.0(4) . .
C101 C100 H100 120.0 . .
C99 C100 H100 120.0 . .
C100 C101 C99 120.7(3) . 2_655
C100 C101 H101 119.6 . .
C99 C101 H101 119.6 2_655 .
C107 C102 C103 120.3(4) . .
C107 C102 H102 119.9 . .
C103 C102 H102 119.9 . .
C104 C103 C102 120.0(4) . .
C104 C103 H103 120.0 . .
C102 C103 H103 120.0 . .
C103 C104 C105 120.2(4) . .
C103 C104 H104 119.9 . .
C105 C104 H104 119.9 . .
C106 C105 C104 119.9(4) . .
C106 C105 H105 120.1 . .
C104 C105 H105 120.1 . .
C105 C106 C107 119.8(4) . .
C105 C106 H106 120.1 . .
C107 C106 H106 120.1 . .
C102 C107 C106 119.8(4) . .
C102 C107 H107 120.1 . .
C106 C107 H107 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 N1 2.196(4) .
La1 C77 2.585(11) .
La1 C76 2.599(6) .
La1 C63 2.607(10) .
La1 C62 2.613(5) .
La1 C75 2.621(5) .
Sc1 N1 1.943(6) .
Sc1 C2 2.220(7) .
Sc1 C3 2.228(5) .
Sc1 C12 2.345(5) .
Sc1 C15 2.37(2) .
Sc1 C1 2.487(5) .
Sc2 N1 1.921(7) .
Sc2 C21 2.197(7) .
Sc2 C40 2.217(5) .
Sc2 C22 2.347(6) .
Sc2 C51 2.377(6) .
C1 C5 1.439(8) .
C1 C9 1.442(9) .
C1 C2 1.451(10) .
C2 C12 1.477(9) .
C2 C3 1.485(11) .
C3 C4 1.441(8) .
C3 C15 1.524(18) .
C4 C18 1.432(9) .
C4 C5 1.445(9) .
C5 C6 1.434(11) .
C6 C7 1.402(11) .
C6 C20 1.445(8) .
C7 C8 1.348(15) .
C7 C23 1.440(9) .
C8 C25 1.403(8) .
C8 C9 1.533(17) .
C9 C10 1.403(10) .
C10 C27 1.434(10) .
C10 C11 1.445(9) .
C11 C12 1.421(9) .
C11 C29 1.42(3) .
C12 C13 1.447(10) .
C13 C31 1.445(9) .
C13 C14 1.447(8) .
C14 C15 1.41(2) .
C14 C33 1.442(11) .
C15 C16 1.38(2) .
C16 C17 1.432(15) .
C16 C35 1.435(9) .
C17 C18 1.417(8) .
C17 C37 1.434(12) .
C18 C19 1.423(11) .
C19 C39 1.40(2) .
C19 C20 1.431(9) .
C20 C21 1.437(9) .
C21 C22 1.446(10) .
C21 C40 1.494(9) .
C22 C53 1.425(8) .
C22 C23 1.436(8) .
C23 C24 1.430(9) .
C24 C55 1.408(10) .
C24 C25 1.451(8) .
C25 C26 1.409(7) .
C26 C57 1.429(8) .
C26 C27 1.445(8) .
C27 C28 1.428(8) .
C28 C59 1.420(12) .
C28 C29 1.51(3) .
C29 C30 1.42(3) .
C30 C31 1.420(10) .
C30 C41 1.422(9) .
C31 C32 1.431(10) .
C32 C43 1.416(9) .
C32 C33 1.436(12) .
C33 C34 1.433(11) .
C34 C45 1.416(10) .
C34 C35 1.422(10) .
C35 C36 1.49(3) .
C36 C47 1.385(15) .
C36 C37 1.410(18) .
C37 C38 1.423(8) .
C38 C49 1.431(9) .
C38 C39 1.489(16) .
C39 C40 1.43(2) .
C40 C51 1.450(8) .
C41 C42 1.383(18) .
C41 C60 1.440(9) .
C42 C62 1.43(2) .
C42 C43 1.50(2) .
C43 C44 1.438(10) .
C44 C45 1.403(11) .
C44 C64 1.448(9) .
C45 C46 1.434(11) .
C46 C47 1.428(9) .
C46 C65 1.431(8) .
C47 C48 1.411(10) .
C48 C67 1.412(10) .
C48 C49 1.440(9) .
C49 C50 1.440(9) .
C50 C51 1.428(10) .
C50 C68 1.451(11) .
C51 C52 1.426(8) .
C52 C70 1.448(8) .
C52 C53 1.463(9) .
C53 C54 1.50(3) .
C54 C55 1.37(3) .
C54 C71 1.39(3) .
C55 C56 1.431(8) .
C56 C57 1.429(8) .
C56 C73 1.453(9) .
C57 C58 1.439(8) .
C58 C59 1.387(14) .
C58 C74 1.437(8) .
C59 C60 1.457(12) .
C60 C61 1.461(10) .
C61 C62 1.453(10) .
C61 C75 1.510(15) .
C62 C63 1.468(10) .
C63 C64 1.450(12) .
C63 C77 1.453(10) .
C64 C65 1.443(8) .
C65 C66 1.405(10) .
C66 C78 1.408(11) .
C66 C67 1.447(9) .
C67 C68 1.449(9) .
C68 C69 1.383(9) .
C69 C79 1.40(2) .
C69 C70 1.422(9) .
C70 C71 1.426(9) .
C71 C72 1.428(10) .
C72 C73 1.373(14) .
C72 C80 1.417(10) .
C73 C74 1.467(13) .
C74 C75 1.428(8) .
C75 C76 1.394(13) .
C76 C80 1.451(9) .
C76 C77 1.461(12) .
C77 C78 1.425(13) .
C78 C79 1.42(2) .
C79 C80 1.478(19) .
Ni1 N4 1.952(3) .
Ni1 N2 1.957(3) .
Ni1 N3 1.9647(18) 6_565
Ni1 N3 1.9647(18) .
N2 C82 1.377(3) 6_565
N2 C82 1.377(3) .
N3 C87 1.375(3) .
N3 C84 1.377(3) .
N4 C89 1.379(3) 6_565
N4 C89 1.379(3) .
C81 C81 1.347(6) 6_565
C81 C82 1.448(3) .
C81 C91 1.499(4) .
C82 C83 1.374(4) .
C83 C84 1.372(4) .
C83 H83 0.9500 .
C84 C85 1.445(3) .
C85 C86 1.348(4) .
C85 C93 1.506(4) .
C86 C87 1.447(3) .
C86 C95 1.496(4) .
C87 C88 1.369(3) .
C88 C89 1.371(3) .
C88 H88 0.9500 .
C89 C90 1.448(3) .
C90 C90 1.355(4) 6_565
C90 C97 1.495(3) .
C91 C92 1.532(4) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 C94 1.527(6) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 C96 1.538(4) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 C98 1.530(3) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 C101 1.374(6) 2_655
C99 C100 1.378(5) .
C99 H99 0.9500 .
C100 C101 1.369(6) .
C100 H100 0.9500 .
C101 C99 1.374(6) 2_655
C101 H101 0.9500 .
C102 C107 1.377(6) .
C102 C103 1.378(6) .
C102 H102 0.9500 .
C103 C104 1.368(7) .
C103 H103 0.9500 .
C104 C105 1.383(6) .
C104 H104 0.9500 .
C105 C106 1.379(6) .
C105 H105 0.9500 .
C106 C107 1.383(6) .
C106 H106 0.9500 .
C107 H107 0.9500 .
