#------------------------------------------------------------------------------
#$Date: 2021-01-01 02:21:51 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135485.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_4135485
loop_
_publ_author_name
'Hao, Yajuan'
'Wang, Yaofeng'
'Dubrovin, Vasilii'
'Avdoshenko, Stanislav M.'
'Popov, Alexey A.'
'Liu, Fupin'
_publ_section_title
;
 Caught in Phase Transition: Snapshot of the Metallofullerene Sc3N@C70
 Rotation in the Crystal
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c10758
_journal_year                    2020
_chemical_formula_moiety         ;Sc3N@C70/NiOEP/C6H6/C7H8;
_chemical_formula_sum            'C116 H55 N5 Ni Sc3'
_chemical_formula_weight         1712.24
_chemical_name_common            ;Sc3N@C2v(7854)-C70/NiOEP/C6H6/C7H8;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 106.31(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.210(3)
_cell_length_b                   16.420(3)
_cell_length_c                   25.760(5)
_cell_measurement_reflns_used    122718
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.674
_cell_measurement_theta_min      1.676
_cell_volume                     6987(2)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  PILATUS
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7999
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            122718
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        28.681
_diffrn_reflns_theta_max         36.674
_diffrn_reflns_theta_min         1.676
_diffrn_source                   'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    0.846
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             3508
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         3.753
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1544
_refine_ls_number_reflns         21856
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1565P)²+9.3406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2244
_refine_ls_wR_factor_ref         0.2380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17902
_reflns_number_total             21856
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c10758_si_002.cif
_cod_data_source_block           sc3n@c70-100k
_cod_original_cell_volume        6987(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4135485
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.920
_shelx_estimated_absorpt_t_max   0.951
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.44971(3) 0.46197(4) 0.84984(3) 0.01655(14) Uani 0.8265(19) 1 d . U P A
1
Sc2 Sc 0.35850(3) 0.44003(3) 0.72462(2) 0.01632(14) Uani 0.8265(19) 1 d . U P A
1
Sc3 Sc 0.22386(3) 0.51804(5) 0.77269(3) 0.01811(15) Uani 0.8265(19) 1 d . U P A
1
N1 N 0.3414(3) 0.47909(19) 0.7932(2) 0.0075(6) Uani 0.8265(19) 1 d . U P A 1
Sc1A Sc 0.4492(3) 0.5123(6) 0.8460(2) 0.077(2) Uani 0.1735(19) 1 d . U P A 2
Sc2A Sc 0.3512(2) 0.5249(4) 0.72039(15) 0.0539(14) Uani 0.1735(19) 1 d . U P A
2
Sc3A Sc 0.2187(2) 0.4743(4) 0.77883(17) 0.0492(14) Uani 0.1735(19) 1 d . U P A
2
N1X N 0.3379(16) 0.5007(11) 0.7941(11) 0.014(4) Uani 0.1735(19) 1 d . U P A 2
Ni1P Ni 0.08633(2) 0.48012(2) 0.54978(2) 0.00856(10) Uani 0.9106(11) 1 d D . P
B 1
N1P N 0.01735(7) 0.56146(6) 0.57080(6) 0.0100(3) Uani 0.9106(11) 1 d D . P B 1
C1P C -0.04615(8) 0.54840(7) 0.59286(7) 0.0117(4) Uani 0.9106(11) 1 d D . P B 1
N2P N 0.15049(7) 0.56735(7) 0.53022(6) 0.0124(4) Uani 0.9106(11) 1 d D . P B 1
C2P C -0.07941(8) 0.62410(8) 0.60545(6) 0.0135(4) Uani 0.9106(11) 1 d D . P B 1
N3P N 0.15738(7) 0.39867(7) 0.53102(6) 0.0117(4) Uani 0.9106(11) 1 d D . P B 1
C3P C -0.03609(9) 0.68414(7) 0.59118(7) 0.0141(4) Uani 0.9106(11) 1 d D . P B 1
N4P N 0.02593(7) 0.39301(7) 0.57330(6) 0.0111(3) Uani 0.9106(11) 1 d D . P B 1
C4P C 0.02334(8) 0.64526(8) 0.56928(6) 0.0123(4) Uani 0.9106(11) 1 d D . P B 1
C5P C 0.07969(8) 0.68656(10) 0.55093(7) 0.0149(4) Uani 0.9106(11) 1 d D . P B 1
H5P H 0.077057 0.744359 0.550174 0.018 Uiso 0.9106(11) 1 calc R U P B 1
C6P C 0.13965(8) 0.64992(8) 0.53359(7) 0.0147(4) Uani 0.9106(11) 1 d D . P B 1
C7P C 0.20215(9) 0.69501(8) 0.51821(8) 0.0198(5) Uani 0.9106(11) 1 d D . P B 1
C8P C 0.25122(8) 0.63874(8) 0.50495(8) 0.0206(5) Uani 0.9106(11) 1 d D . P B 1
C9P C 0.21858(9) 0.56005(7) 0.51184(7) 0.0163(4) Uani 0.9106(11) 1 d D . P B 1
C10P C 0.25124(11) 0.48699(8) 0.50206(9) 0.0173(5) Uani 0.9106(11) 1 d D . P B
1
H10P H 0.296585 0.488926 0.487911 0.021 Uiso 0.9106(11) 1 calc R U P B 1
C11P C 0.22313(8) 0.41141(7) 0.51123(7) 0.0144(4) Uani 0.9106(11) 1 d D . P B 1
C12P C 0.26023(8) 0.33534(8) 0.50306(7) 0.0173(5) Uani 0.9106(11) 1 d D . P B 1
C13P C 0.21701(9) 0.27527(7) 0.51818(7) 0.0158(4) Uani 0.9106(11) 1 d D . P B 1
C14P C 0.15359(8) 0.31527(8) 0.53557(7) 0.0130(4) Uani 0.9106(11) 1 d D . P B 1
C15P C 0.09791(8) 0.27363(10) 0.55439(7) 0.0138(4) Uani 0.9106(11) 1 d D . P B
1
H15P H 0.100305 0.215827 0.554707 0.017 Uiso 0.9106(11) 1 calc R U P B 1
C16P C 0.03886(8) 0.31022(8) 0.57282(7) 0.0121(4) Uani 0.9106(11) 1 d D . P B 1
C17P C -0.01729(9) 0.26563(7) 0.59493(7) 0.0149(4) Uani 0.9106(11) 1 d D . P B
1
C18P C -0.06505(8) 0.32266(8) 0.60881(6) 0.0146(4) Uani 0.9106(11) 1 d D . P B
1
C19P C -0.03826(9) 0.40069(7) 0.59498(7) 0.0118(4) Uani 0.9106(11) 1 d D . P B
1
C20P C -0.07289(10) 0.47320(7) 0.60347(8) 0.0134(4) Uani 0.9106(11) 1 d D . P B
1
H20P H -0.118243 0.471044 0.617595 0.016 Uiso 0.9106(11) 1 calc R U P B 1
C21P C -0.14623(10) 0.63018(14) 0.63234(7) 0.0173(5) Uani 0.9106(11) 1 d D . P
B 1
H21A H -0.186893 0.587274 0.617697 0.021 Uiso 0.9106(11) 1 calc R U P B 1
H21B H -0.173359 0.683638 0.623631 0.021 Uiso 0.9106(11) 1 calc R U P B 1
C22P C -0.11510(15) 0.6209(2) 0.69401(7) 0.0223(5) Uani 0.9106(11) 1 d D . P B
1
H22A H -0.093872 0.565724 0.702942 0.033 Uiso 0.9106(11) 1 calc R U P B 1
H22B H -0.159640 0.630471 0.710041 0.033 Uiso 0.9106(11) 1 calc R U P B 1
H22C H -0.071923 0.660628 0.708428 0.033 Uiso 0.9106(11) 1 calc R U P B 1
C23P C -0.04215(13) 0.77435(9) 0.59849(9) 0.0195(5) Uani 0.9106(11) 1 d D . P B
1
H23A H -0.097434 0.787876 0.600201 0.023 Uiso 0.9106(11) 1 calc R U P B 1
H23B H -0.033079 0.802730 0.566788 0.023 Uiso 0.9106(11) 1 calc R U P B 1
C24P C 0.01958(17) 0.80494(14) 0.65004(10) 0.0267(6) Uani 0.9106(11) 1 d D . P
B 1
H24A H 0.074499 0.793777 0.647829 0.040 Uiso 0.9106(11) 1 calc R U P B 1
H24B H 0.010926 0.776877 0.681528 0.040 Uiso 0.9106(11) 1 calc R U P B 1
H24C H 0.012757 0.863720 0.653696 0.040 Uiso 0.9106(11) 1 calc R U P B 1
C25P C 0.20958(16) 0.78616(9) 0.52019(10) 0.0309(7) Uani 0.9106(11) 1 d D . P B
1
H25A H 0.155791 0.810585 0.503400 0.037 Uiso 0.9106(11) 1 calc R U P B 1
H25B H 0.246418 0.803447 0.498862 0.037 Uiso 0.9106(11) 1 calc R U P B 1
C26P C 0.2423(2) 0.81812(16) 0.57862(11) 0.0422(9) Uani 0.9106(11) 1 d D . P B
1
H26A H 0.252632 0.876736 0.577876 0.063 Uiso 0.9106(11) 1 calc R U P B 1
H26B H 0.292803 0.789819 0.596663 0.063 Uiso 0.9106(11) 1 calc R U P B 1
H26C H 0.202242 0.808086 0.598432 0.063 Uiso 0.9106(11) 1 calc R U P B 1
C27P C 0.32900(10) 0.65237(17) 0.49052(9) 0.0347(8) Uani 0.9106(11) 1 d D . P B
1
H27A H 0.328025 0.707276 0.474466 0.042 Uiso 0.9106(11) 1 calc R U P B 1
H27B H 0.333166 0.611966 0.462901 0.042 Uiso 0.9106(11) 1 calc R U P B 1
C28P C 0.40331(13) 0.6451(4) 0.53932(15) 0.0574(13) Uani 0.9106(11) 1 d D . P B
1
H28A H 0.452392 0.646630 0.527175 0.086 Uiso 0.9106(11) 1 calc R U P B 1
H28B H 0.401144 0.593576 0.558008 0.086 Uiso 0.9106(11) 1 calc R U P B 1
H28C H 0.404128 0.690602 0.564121 0.086 Uiso 0.9106(11) 1 calc R U P B 1
C29P C 0.33451(10) 0.32608(16) 0.48399(8) 0.0252(6) Uani 0.9106(11) 1 d D . P B
1
H29A H 0.339927 0.374629 0.462482 0.030 Uiso 0.9106(11) 1 calc R U P B 1
H29B H 0.327731 0.278010 0.459928 0.030 Uiso 0.9106(11) 1 calc R U P B 1
C30P C 0.41136(13) 0.3161(5) 0.52972(15) 0.075(2) Uani 0.9106(11) 1 d D . P B 1
H30A H 0.456694 0.304637 0.514789 0.113 Uiso 0.9106(11) 1 calc R U P B 1
H30B H 0.404896 0.270737 0.552919 0.113 Uiso 0.9106(11) 1 calc R U P B 1
H30C H 0.422266 0.366287 0.551084 0.113 Uiso 0.9106(11) 1 calc R U P B 1
C31P C 0.23077(14) 0.18489(9) 0.51996(8) 0.0222(5) Uani 0.9106(11) 1 d D . P B
1
H31A H 0.267603 0.171451 0.497786 0.027 Uiso 0.9106(11) 1 calc R U P B 1
H31B H 0.178508 0.157229 0.503601 0.027 Uiso 0.9106(11) 1 calc R U P B 1
C32P C 0.2672(2) 0.15175(15) 0.57760(10) 0.0323(7) Uani 0.9106(11) 1 d D . P B
1
H32A H 0.275405 0.092836 0.576026 0.048 Uiso 0.9106(11) 1 calc R U P B 1
H32B H 0.230192 0.162974 0.599485 0.048 Uiso 0.9106(11) 1 calc R U P B 1
H32C H 0.319354 0.178352 0.593968 0.048 Uiso 0.9106(11) 1 calc R U P B 1
C33P C -0.01693(14) 0.17530(9) 0.60244(9) 0.0205(5) Uani 0.9106(11) 1 d D . P B
1
H33A H -0.002460 0.148826 0.571893 0.025 Uiso 0.9106(11) 1 calc R U P B 1
H33B H -0.072141 0.157220 0.601613 0.025 Uiso 0.9106(11) 1 calc R U P B 1
C34P C 0.0423(2) 0.14749(15) 0.65545(11) 0.0343(7) Uani 0.9106(11) 1 d D . P B
1
H34A H 0.097449 0.163287 0.655938 0.051 Uiso 0.9106(11) 1 calc R U P B 1
H34B H 0.039433 0.088147 0.658529 0.051 Uiso 0.9106(11) 1 calc R U P B 1
H34C H 0.028165 0.173176 0.685906 0.051 Uiso 0.9106(11) 1 calc R U P B 1
C35P C -0.13064(10) 0.31169(14) 0.63648(7) 0.0195(5) Uani 0.9106(11) 1 d D . P
B 1
H35A H -0.150345 0.254776 0.631706 0.023 Uiso 0.9106(11) 1 calc R U P B 1
H35B H -0.176703 0.347907 0.619365 0.023 Uiso 0.9106(11) 1 calc R U P B 1
C36P C -0.10013(17) 0.3312(2) 0.69710(7) 0.0253(6) Uani 0.9106(11) 1 d D . P B
1
H36A H -0.081983 0.387939 0.701940 0.038 Uiso 0.9106(11) 1 calc R U P B 1
H36B H -0.054827 0.295063 0.714211 0.038 Uiso 0.9106(11) 1 calc R U P B 1
H36C H -0.144090 0.322907 0.713851 0.038 Uiso 0.9106(11) 1 calc R U P B 1
Ni1A Ni 0.08759(5) 0.51427(3) 0.54926(5) 0.00856(10) Uani 0.0894(11) 1 d D . P
B 2
N1A N 0.02331(8) 0.59819(7) 0.57239(7) 0.0155(19) Uani 0.0894(11) 1 d D U P B 2
C1A C -0.04035(10) 0.58755(7) 0.59463(9) 0.0159(18) Uani 0.0894(11) 1 d D U P B
2
N2A N 0.15524(8) 0.59890(7) 0.53049(8) 0.017(2) Uani 0.0894(11) 1 d D U P B 2
C2A C -0.06942(9) 0.66438(8) 0.60900(7) 0.0174(19) Uani 0.0894(11) 1 d D U P B
2
N3A N 0.15420(8) 0.43010(7) 0.52861(7) 0.017(2) Uani 0.0894(11) 1 d D U P B 2
C3A C -0.02430(10) 0.72275(8) 0.59473(8) 0.0185(19) Uani 0.0894(11) 1 d D U P B
2
N4A N 0.02339(8) 0.42952(7) 0.57163(7) 0.019(2) Uani 0.0894(11) 1 d D U P B 2
C4A C 0.03364(9) 0.68161(8) 0.57258(9) 0.0177(18) Uani 0.0894(11) 1 d D U P B 2
C5A C 0.09195(10) 0.72068(10) 0.55494(9) 0.018(2) Uani 0.0894(11) 1 d D U P B 2
H5A H 0.093357 0.778486 0.556414 0.021 Uiso 0.0894(11) 1 calc R U P B 2
C6A C 0.14844(9) 0.68179(8) 0.53528(9) 0.0181(19) Uani 0.0894(11) 1 d D U P B 2
C7A C 0.21063(10) 0.72447(8) 0.51803(9) 0.019(2) Uani 0.0894(11) 1 d D U P B 2
C8A C 0.25540(8) 0.66641(8) 0.50219(9) 0.019(2) Uani 0.0894(11) 1 d D U P B 2
C9A C 0.22138(10) 0.58898(8) 0.51034(10) 0.0165(19) Uani 0.0894(11) 1 d D U P B
2
C10A C 0.25051(12) 0.51470(8) 0.49937(11) 0.016(2) Uani 0.0894(11) 1 d D U P B
2
H10A H 0.294773 0.514876 0.484127 0.020 Uiso 0.0894(11) 1 calc R U P B 2
C11A C 0.22033(9) 0.44027(7) 0.50884(9) 0.017(2) Uani 0.0894(11) 1 d D U P B 2
C12A C 0.25570(9) 0.36288(8) 0.50141(9) 0.018(2) Uani 0.0894(11) 1 d D U P B 2
C13A C 0.21028(10) 0.30454(8) 0.51617(9) 0.021(2) Uani 0.0894(11) 1 d D U P B 2
C14A C 0.14696(9) 0.34690(8) 0.53230(8) 0.018(2) Uani 0.0894(11) 1 d D U P B 2
C15A C 0.08909(9) 0.30743(10) 0.55019(8) 0.019(2) Uani 0.0894(11) 1 d D U P B 2
H15A H 0.088421 0.249593 0.549224 0.023 Uiso 0.0894(11) 1 calc R U P B 2
C16A C 0.03201(9) 0.34625(8) 0.56942(8) 0.0184(19) Uani 0.0894(11) 1 d D U P B
2
C17A C -0.02546(10) 0.30381(8) 0.59150(9) 0.0199(19) Uani 0.0894(11) 1 d D U P
B 2
C18A C -0.06925(9) 0.36267(8) 0.60747(7) 0.0193(19) Uani 0.0894(11) 1 d D U P B
2
C19A C -0.03984(10) 0.43963(7) 0.59397(9) 0.0181(18) Uani 0.0894(11) 1 d D U P
B 2
C20A C -0.07066(12) 0.51344(8) 0.60400(11) 0.0164(19) Uani 0.0894(11) 1 d D U P
B 2
H20A H -0.115853 0.513048 0.618326 0.020 Uiso 0.0894(11) 1 calc R U P B 2
C21A C -0.13418(11) 0.67283(15) 0.63748(8) 0.019(2) Uani 0.0894(11) 1 d D U P B
2
H21C H -0.178033 0.633361 0.621938 0.023 Uiso 0.0894(11) 1 calc R U P B 2
H21D H -0.157575 0.728255 0.631165 0.023 Uiso 0.0894(11) 1 calc R U P B 2
C22A C -0.1018(3) 0.6581(10) 0.69861(9) 0.020(4) Uani 0.0894(11) 1 d D U P B 2
H22D H -0.092231 0.599695 0.705458 0.029 Uiso 0.0894(11) 1 calc R U P B 2
H22E H -0.141548 0.677251 0.716593 0.029 Uiso 0.0894(11) 1 calc R U P B 2
H22F H -0.050858 0.687822 0.712810 0.029 Uiso 0.0894(11) 1 calc R U P B 2
C23A C -0.02735(16) 0.81318(9) 0.60228(12) 0.020(2) Uani 0.0894(11) 1 d D U P B
2
H23C H -0.081705 0.828492 0.605004 0.024 Uiso 0.0894(11) 1 calc R U P B 2
H23D H -0.018779 0.840937 0.570222 0.024 Uiso 0.0894(11) 1 calc R U P B 2
C24A C 0.0368(4) 0.84230(19) 0.65313(16) 0.026(4) Uani 0.0894(11) 1 d D U P B 2
H24D H 0.077895 0.874465 0.642560 0.040 Uiso 0.0894(11) 1 calc R U P B 2
H24E H 0.062563 0.795048 0.674328 0.040 Uiso 0.0894(11) 1 calc R U P B 2
H24F H 0.011073 0.876001 0.674998 0.040 Uiso 0.0894(11) 1 calc R U P B 2
C25A C 0.22186(18) 0.81522(9) 0.52069(11) 0.022(3) Uani 0.0894(11) 1 d D U P B
2
H25C H 0.168610 0.841929 0.506094 0.026 Uiso 0.0894(11) 1 calc R U P B 2
H25D H 0.256742 0.831257 0.497694 0.026 Uiso 0.0894(11) 1 calc R U P B 2
C26A C 0.2606(8) 0.8453(2) 0.57900(13) 0.026(4) Uani 0.0894(11) 1 d D U P B 2
H26D H 0.218324 0.852784 0.597338 0.040 Uiso 0.0894(11) 1 calc R U P B 2
H26E H 0.288201 0.897198 0.578038 0.040 Uiso 0.0894(11) 1 calc R U P B 2
H26F H 0.299835 0.804869 0.598665 0.040 Uiso 0.0894(11) 1 calc R U P B 2
C27A C 0.33063(10) 0.67716(18) 0.48418(11) 0.019(3) Uani 0.0894(11) 1 d D U P B
2
H27C H 0.322645 0.723242 0.458434 0.023 Uiso 0.0894(11) 1 calc R U P B 2
H27D H 0.339606 0.627434 0.464913 0.023 Uiso 0.0894(11) 1 calc R U P B 2
C28A C 0.40551(15) 0.6934(8) 0.53131(19) 0.024(4) Uani 0.0894(11) 1 d D U P B 2
H28D H 0.450305 0.710554 0.517293 0.037 Uiso 0.0894(11) 1 calc R U P B 2
H28E H 0.420715 0.643506 0.552643 0.037 Uiso 0.0894(11) 1 calc R U P B 2
H28F H 0.393626 0.736490 0.554255 0.037 Uiso 0.0894(11) 1 calc R U P B 2
C29A C 0.32650(11) 0.35056(17) 0.47904(11) 0.018(3) Uani 0.0894(11) 1 d D U P B
2
H29C H 0.320377 0.386811 0.447435 0.022 Uiso 0.0894(11) 1 calc R U P B 2
H29D H 0.326106 0.293661 0.466265 0.022 Uiso 0.0894(11) 1 calc R U P B 2
C30A C 0.40719(13) 0.3676(9) 0.5198(2) 0.017(3) Uani 0.0894(11) 1 d D U P B 2
H30D H 0.451048 0.354883 0.503697 0.026 Uiso 0.0894(11) 1 calc R U P B 2
H30E H 0.412694 0.333721 0.551932 0.026 Uiso 0.0894(11) 1 calc R U P B 2
H30F H 0.410095 0.425203 0.530083 0.026 Uiso 0.0894(11) 1 calc R U P B 2
C31A C 0.21820(15) 0.21356(9) 0.51482(13) 0.023(3) Uani 0.0894(11) 1 d D U P B
2
H31C H 0.235534 0.198181 0.482619 0.027 Uiso 0.0894(11) 1 calc R U P B 2
H31D H 0.164461 0.188721 0.511000 0.027 Uiso 0.0894(11) 1 calc R U P B 2
C32A C 0.2790(4) 0.1785(2) 0.56563(18) 0.028(4) Uani 0.0894(11) 1 d D U P B 2
H32D H 0.293821 0.122965 0.558186 0.041 Uiso 0.0894(11) 1 calc R U P B 2
H32E H 0.254353 0.177565 0.595589 0.041 Uiso 0.0894(11) 1 calc R U P B 2
H32F H 0.327687 0.212656 0.575465 0.041 Uiso 0.0894(11) 1 calc R U P B 2
C33A C -0.02970(17) 0.21339(9) 0.59714(12) 0.021(2) Uani 0.0894(11) 1 d D U P B
2
H33C H -0.014893 0.187090 0.566662 0.026 Uiso 0.0894(11) 1 calc R U P B 2
H33D H -0.086137 0.197743 0.594808 0.026 Uiso 0.0894(11) 1 calc R U P B 2
C34A C 0.0261(5) 0.18171(19) 0.65032(15) 0.026(4) Uani 0.0894(11) 1 d D U P B 2
H34D H 0.060492 0.138258 0.642800 0.039 Uiso 0.0894(11) 1 calc R U P B 2
H34E H -0.006495 0.160243 0.672872 0.039 Uiso 0.0894(11) 1 calc R U P B 2
H34F H 0.060254 0.226289 0.669417 0.039 Uiso 0.0894(11) 1 calc R U P B 2
C35A C -0.13899(11) 0.35394(15) 0.63161(8) 0.020(2) Uani 0.0894(11) 1 d D U P B
2
H35C H -0.162952 0.298989 0.623349 0.024 Uiso 0.0894(11) 1 calc R U P B 2
H35D H -0.181233 0.394444 0.614936 0.024 Uiso 0.0894(11) 1 calc R U P B 2
C36A C -0.1120(3) 0.3664(12) 0.69313(9) 0.021(4) Uani 0.0894(11) 1 d D U P B 2
H36D H -0.090336 0.421571 0.701373 0.031 Uiso 0.0894(11) 1 calc R U P B 2
H36E H -0.070044 0.326538 0.709731 0.031 Uiso 0.0894(11) 1 calc R U P B 2
H36F H -0.158546 0.359094 0.707566 0.031 Uiso 0.0894(11) 1 calc R U P B 2
C1 C 0.1950(2) 0.4766(2) 0.65414(12) 0.0335(7) Uani 1 1 d . . . . .
C2 C 0.2113(2) 0.3884(2) 0.66436(13) 0.0369(7) Uani 1 1 d . . . . .
C3 C 0.2841(2) 0.3558(2) 0.65593(13) 0.0399(8) Uani 1 1 d . . . . .
C4 C 0.3377(3) 0.4078(3) 0.63693(14) 0.0431(8) Uani 1 1 d . . . . .
C5 C 0.3290(3) 0.4941(3) 0.63753(13) 0.0408(8) Uani 1 1 d . . . . .
C6 C 0.2575(2) 0.5299(2) 0.64551(13) 0.0394(8) Uani 1 1 d . . . . .
C7 C 0.2659(2) 0.6104(2) 0.66754(13) 0.0416(8) Uani 1 1 d . . . . .
C8 C 0.3449(2) 0.6452(2) 0.69519(14) 0.0396(7) Uani 1 1 d . . . . .
C9 C 0.4168(2) 0.6014(2) 0.69680(14) 0.0403(7) Uani 1 1 d . . . . .
C10 C 0.4091(3) 0.5281(3) 0.66535(15) 0.0447(9) Uani 1 1 d . . . . .
C11 C 0.4641(3) 0.4603(3) 0.68487(17) 0.0477(9) Uani 1 1 d . . . . .
C12 C 0.5211(2) 0.4636(3) 0.73785(16) 0.0439(8) Uani 1 1 d . . . . .
C13 C 0.5353(2) 0.5402(3) 0.76255(17) 0.0433(8) Uani 1 1 d . . . . .
C14 C 0.4832(2) 0.6083(2) 0.74482(16) 0.0427(8) Uani 1 1 d . . . . .
C15 C 0.4750(2) 0.6524(2) 0.79049(16) 0.0414(8) Uani 1 1 d . . . . .
C16 C 0.5270(2) 0.6145(2) 0.83882(15) 0.0389(7) Uani 1 1 d . . . . .
C17 C 0.56679(18) 0.5487(2) 0.82139(16) 0.0406(8) Uani 1 1 d . . . . .
C18 C 0.59092(18) 0.4804(2) 0.85252(17) 0.0406(8) Uani 1 1 d . . . . .
C19 C 0.58159(18) 0.4807(2) 0.90590(16) 0.0377(7) Uani 1 1 d . . . . .
C20 C 0.5298(2) 0.5388(2) 0.92211(13) 0.0366(7) Uani 1 1 d . . . . .
C21 C 0.50246(19) 0.6093(2) 0.88771(14) 0.0371(7) Uani 1 1 d . . . . .
C22 C 0.4268(2) 0.64402(19) 0.88793(14) 0.0368(7) Uani 1 1 d . . . . .
C23 C 0.3736(2) 0.6050(2) 0.91522(13) 0.0370(7) Uani 1 1 d . . . . .
C24 C 0.3923(2) 0.5261(2) 0.93837(13) 0.0370(7) Uani 1 1 d . . . . .
C25 C 0.4733(2) 0.4948(2) 0.94342(12) 0.0309(6) Uani 1 1 d . . . . .
C26 C 0.4868(2) 0.4090(2) 0.93799(13) 0.0358(7) Uani 1 1 d . . . . .
C27 C 0.4178(2) 0.3550(2) 0.92053(13) 0.0390(7) Uani 1 1 d . . . . .
C28 C 0.3430(2) 0.3841(2) 0.92077(13) 0.0396(8) Uani 1 1 d . . . . .
C29 C 0.3293(2) 0.4696(3) 0.93247(13) 0.0390(7) Uani 1 1 d . . . . .
C30 C 0.2483(2) 0.4909(3) 0.90477(14) 0.0399(8) Uani 1 1 d . . . . .
C31 C 0.2110(2) 0.4191(3) 0.87613(15) 0.0437(8) Uani 1 1 d . . . . .
C32 C 0.2697(2) 0.3564(2) 0.88470(13) 0.0386(7) Uani 1 1 d . . . . .
C33 C 0.2706(2) 0.2997(2) 0.84205(14) 0.0414(8) Uani 1 1 d . . . . .
C34 C 0.2096(2) 0.3055(2) 0.79249(15) 0.0433(8) Uani 1 1 d . . . . .
C35 C 0.1484(2) 0.3647(3) 0.78536(16) 0.0444(9) Uani 1 1 d . . . . .
C36 C 0.1470(2) 0.4243(3) 0.82622(17) 0.0446(9) Uani 1 1 d . . . . .
C37 C 0.1146(2) 0.5033(3) 0.80957(18) 0.0459(9) Uani 1 1 d . . . . .
C38 C 0.08217(19) 0.5207(3) 0.7526(2) 0.0510(10) Uani 1 1 d . . . . .
C39 C 0.09769(18) 0.4666(3) 0.71210(15) 0.0431(8) Uani 1 1 d . . . . .
C40 C 0.1266(2) 0.3888(2) 0.72830(17) 0.0453(9) Uani 1 1 d . . . . .
C41 C 0.1794(2) 0.3482(2) 0.70224(14) 0.0412(8) Uani 1 1 d . . . . .
C42 C 0.1348(2) 0.5111(2) 0.67792(14) 0.0394(8) Uani 1 1 d . . . . .
C43 C 0.1412(2) 0.5960(2) 0.69598(14) 0.0420(8) Uani 1 1 d . . . . .
C44 C 0.1100(2) 0.6008(3) 0.74100(16) 0.0453(9) Uani 1 1 d . . . . .
C45 C 0.1584(2) 0.6347(2) 0.79141(16) 0.0427(8) Uani 1 1 d . . . . .
C46 C 0.2307(2) 0.6786(2) 0.79248(15) 0.0404(8) Uani 1 1 d . . . . .
C47 C 0.2539(2) 0.68597(18) 0.74245(14) 0.0389(8) Uani 1 1 d . . . . .
C48 C 0.2098(2) 0.6404(2) 0.69597(15) 0.0415(8) Uani 1 1 d . . . . .
C49 C 0.3370(2) 0.68886(18) 0.74186(14) 0.0393(8) Uani 1 1 d . . . . .
C50 C 0.4002(2) 0.68850(18) 0.79147(15) 0.0408(8) Uani 1 1 d . . . . .
C51 C 0.3773(2) 0.68560(17) 0.84143(14) 0.0381(7) Uani 1 1 d . . . . .
C52 C 0.2947(2) 0.67806(19) 0.84144(14) 0.0396(8) Uani 1 1 d . . . . .
C53 C 0.2913(2) 0.6260(2) 0.88671(13) 0.0379(7) Uani 1 1 d . . . . .
C54 C 0.2284(2) 0.5695(2) 0.88156(13) 0.0397(8) Uani 1 1 d . . . . .
C55 C 0.1582(2) 0.5753(3) 0.83394(15) 0.0439(9) Uani 1 1 d . . . . .
C56 C 0.2290(2) 0.29212(19) 0.74132(14) 0.0411(8) Uani 1 1 d . . . . .
C57 C 0.3070(2) 0.27173(18) 0.74028(15) 0.0410(8) Uani 1 1 d . . . . .
C58 C 0.3665(2) 0.25701(18) 0.78994(15) 0.0416(8) Uani 1 1 d . . . . .
C59 C 0.3468(3) 0.26998(19) 0.84052(15) 0.0421(8) Uani 1 1 d . . . . .
C60 C 0.4197(2) 0.29569(19) 0.87984(14) 0.0392(8) Uani 1 1 d . . . . .
C61 C 0.4825(2) 0.29792(19) 0.85320(15) 0.0410(8) Uani 1 1 d . . . . .
C62 C 0.4498(2) 0.27934(19) 0.79732(15) 0.0394(7) Uani 1 1 d . U . . .
C63 C 0.4748(2) 0.3220(2) 0.75631(16) 0.0428(8) Uani 1 1 d . U . . .
C64 C 0.5309(2) 0.3895(3) 0.77204(16) 0.0443(8) Uani 1 1 d . . . . .
C65 C 0.56945(18) 0.4005(2) 0.82852(15) 0.0385(7) Uani 1 1 d . . . . .
C66 C 0.5480(2) 0.3513(2) 0.86965(16) 0.0420(8) Uani 1 1 d . . . . .
C67 C 0.5543(2) 0.3998(2) 0.91708(14) 0.0384(7) Uani 1 1 d . . . . .
C68 C 0.4181(2) 0.3212(2) 0.70285(15) 0.0445(9) Uani 1 1 d . . . . .
C69 C 0.3342(2) 0.3010(2) 0.69568(14) 0.0412(8) Uani 1 1 d . . . . .
C70 C 0.4198(3) 0.3864(3) 0.66519(15) 0.0486(9) Uani 1 1 d . . . . .
C4S C 0.7048(3) 0.4724(2) 0.7155(2) 0.0499(10) Uani 1 1 d . . . . .
C5S C 0.6770(2) 0.5472(2) 0.6923(2) 0.0483(10) Uani 1 1 d . . . . .
H5S H 0.695731 0.596124 0.711507 0.058 Uiso 1 1 calc R U . . .
C6S C 0.6214(3) 0.5509(2) 0.6407(2) 0.0483(10) Uani 1 1 d . . . . .
H6S H 0.602351 0.602091 0.625122 0.058 Uiso 1 1 calc R U . . .
C7S C 0.5946(3) 0.4801(2) 0.6127(2) 0.0493(10) Uani 1 1 d . . . . .
H7S H 0.557130 0.482492 0.577697 0.059 Uiso 1 1 calc R U . . .
C8S C 0.6223(3) 0.4050(2) 0.63566(19) 0.0490(10) Uani 1 1 d . . . . .
H8S H 0.603714 0.356096 0.616534 0.059 Uiso 1 1 calc R U . . .
C9S C 0.6771(2) 0.4021(2) 0.6865(2) 0.0481(10) Uani 1 1 d . . . . .
H9S H 0.696176 0.350753 0.701811 0.058 Uiso 1 1 calc R U . . .
C10S C 0.7629(4) 0.4693(4) 0.7731(3) 0.0740(15) Uani 1 1 d . . . . .
H10B H 0.777819 0.524914 0.785997 0.111 Uiso 1 1 calc R U . . .
H10C H 0.811777 0.438976 0.772755 0.111 Uiso 1 1 calc R U . . .
H10D H 0.736131 0.442222 0.797325 0.111 Uiso 1 1 calc R U . . .
C1S C 0.9168(4) 0.0036(2) 0.4923(3) 0.0759(18) Uani 1 1 d . . . . .
H1S H 0.859836 0.006029 0.486256 0.091 Uiso 1 1 calc R U . . .
C2S C 0.9655(5) -0.0218(3) 0.5404(3) 0.0756(17) Uani 1 1 d . . . . .
H2S H 0.942474 -0.036412 0.568609 0.091 Uiso 1 1 calc R U . . .
C3S C 0.9524(5) 0.0266(3) 0.4510(3) 0.0809(19) Uani 1 1 d . . . . .
H3S H 0.919026 0.045537 0.417215 0.097 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0048 0.0021 '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 0.0087 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3285 1.3900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3094 0.4822 '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
_geom_angle_publ_flag
N1 Sc1 C19 162.88(15) . . ?
N1 Sc1 C26 133.59(17) . . ?
C19 Sc1 C26 59.96(13) . . ?
N1 Sc1 C20 135.12(14) . . ?
C19 Sc1 C20 35.87(13) . . ?
C26 Sc1 C20 59.52(13) . . ?
N1 Sc1 C67 160.74(14) . . ?
C19 Sc1 C67 36.35(13) . . ?
C26 Sc1 C67 35.19(13) . . ?
C20 Sc1 C67 59.47(13) . . ?
N1 Sc1 C25 123.58(16) . . ?
C19 Sc1 C25 59.24(13) . . ?
C26 Sc1 C25 35.40(11) . . ?
C20 Sc1 C25 35.34(12) . . ?
C67 Sc1 C25 58.50(12) . . ?
N1 Sc1 C18 135.14(18) . . ?
C19 Sc1 C18 34.76(14) . . ?
C26 Sc1 C18 91.19(14) . . ?
C20 Sc1 C18 63.32(14) . . ?
C67 Sc1 C18 58.71(14) . . ?
C25 Sc1 C18 93.34(13) . . ?
N1 Sc1 C66 133.95(14) . . ?
C19 Sc1 C66 58.25(13) . . ?
C26 Sc1 C66 62.41(13) . . ?
C20 Sc1 C66 90.93(13) . . ?
C67 Sc1 C66 34.85(13) . . ?
C25 Sc1 C66 92.62(12) . . ?
C18 Sc1 C66 57.13(14) . . ?
N1 Sc1 C65 122.99(16) . . ?
C19 Sc1 C65 58.06(13) . . ?
C26 Sc1 C65 92.66(13) . . ?
C20 Sc1 C65 93.14(13) . . ?
C67 Sc1 C65 58.45(13) . . ?
C25 Sc1 C65 113.41(12) . . ?
C18 Sc1 C65 34.33(13) . . ?
C66 Sc1 C65 34.44(13) . . ?
N1 Sc1 C21 106.59(12) . . ?
C19 Sc1 C21 58.97(12) . . ?
C26 Sc1 C21 90.57(12) . . ?
C20 Sc1 C21 32.86(12) . . ?
C67 Sc1 C21 90.72(12) . . ?
C25 Sc1 C21 58.90(12) . . ?
C18 Sc1 C21 69.03(12) . . ?
C66 Sc1 C21 117.01(12) . . ?
C65 Sc1 C21 103.32(12) . . ?
N1 Sc1 C27 104.78(16) . . ?
C19 Sc1 C27 90.87(13) . . ?
C26 Sc1 C27 32.46(11) . . ?
C20 Sc1 C27 90.03(12) . . ?
C67 Sc1 C27 58.57(13) . . ?
C25 Sc1 C27 58.33(11) . . ?
C18 Sc1 C27 116.97(13) . . ?
C66 Sc1 C27 68.50(13) . . ?
C65 Sc1 C27 102.87(13) . . ?
C21 Sc1 C27 117.16(12) . . ?
N1 Sc1 C17 109.32(16) . . ?
C19 Sc1 C17 55.72(13) . . ?
C26 Sc1 C17 115.63(12) . . ?
C20 Sc1 C17 67.62(13) . . ?
C67 Sc1 C17 87.37(13) . . ?
C25 Sc1 C17 102.95(12) . . ?
C18 Sc1 C17 30.17(13) . . ?
C66 Sc1 C17 85.65(13) . . ?
C65 Sc1 C17 55.51(13) . . ?
C21 Sc1 C17 54.87(12) . . ?
C27 Sc1 C17 145.79(12) . . ?
N1 Sc2 C4 162.19(17) . . ?
N1 Sc2 C70 160.63(18) . . ?
C4 Sc2 C70 37.18(15) . . ?
N1 Sc2 C3 133.20(17) . . ?
C4 Sc2 C3 36.63(15) . . ?
C70 Sc2 C3 61.08(15) . . ?
N1 Sc2 C5 133.56(15) . . ?
C4 Sc2 C5 36.20(14) . . ?
C70 Sc2 C5 60.99(15) . . ?
C3 Sc2 C5 64.53(14) . . ?
N1 Sc2 C68 131.96(15) . . ?
C4 Sc2 C68 61.36(14) . . ?
C70 Sc2 C68 36.60(16) . . ?
C3 Sc2 C68 60.49(13) . . ?
C5 Sc2 C68 94.48(14) . . ?
N1 Sc2 C11 132.17(18) . . ?
C4 Sc2 C11 61.27(16) . . ?
C70 Sc2 C11 36.50(16) . . ?
C3 Sc2 C11 94.61(15) . . ?
C5 Sc2 C11 60.79(16) . . ?
C68 Sc2 C11 64.48(16) . . ?
N1 Sc2 C69 121.95(15) . . ?
C4 Sc2 C69 59.98(14) . . ?
C70 Sc2 C69 59.64(16) . . ?
C3 Sc2 C69 35.71(12) . . ?
C5 Sc2 C69 95.24(14) . . ?
C68 Sc2 C69 35.36(14) . . ?
C11 Sc2 C69 95.05(15) . . ?
N1 Sc2 C10 122.45(15) . . ?
C4 Sc2 C10 59.59(15) . . ?
C70 Sc2 C10 59.40(16) . . ?
C3 Sc2 C10 95.36(14) . . ?
C5 Sc2 C10 35.92(15) . . ?
C68 Sc2 C10 94.97(15) . . ?
C11 Sc2 C10 35.40(15) . . ?
C69 Sc2 C10 115.58(14) . . ?
N1 Sc2 C2 105.28(16) . . ?
C4 Sc2 C2 59.43(14) . . ?
C70 Sc2 C2 91.69(14) . . ?
C3 Sc2 C2 31.98(12) . . ?
C5 Sc2 C2 69.65(14) . . ?
C68 Sc2 C2 90.25(12) . . ?
C11 Sc2 C2 120.58(14) . . ?
C69 Sc2 C2 58.09(12) . . ?
C10 Sc2 C2 105.57(13) . . ?
N1 Sc2 C6 105.65(15) . . ?
C4 Sc2 C6 59.06(13) . . ?
C70 Sc2 C6 91.47(14) . . ?
C3 Sc2 C6 69.67(12) . . ?
C5 Sc2 C6 31.80(13) . . ?
C68 Sc2 C6 120.27(12) . . ?
C11 Sc2 C6 90.35(15) . . ?
C69 Sc2 C6 105.37(12) . . ?
C10 Sc2 C6 58.15(14) . . ?
C2 Sc2 C6 56.03(12) . . ?
N1 Sc2 C63 104.05(15) . . ?
C4 Sc2 C63 91.70(13) . . ?
C70 Sc2 C63 59.13(14) . . ?
C3 Sc2 C63 90.34(12) . . ?
C5 Sc2 C63 119.93(13) . . ?
C68 Sc2 C63 31.87(12) . . ?
C11 Sc2 C63 68.90(15) . . ?
C69 Sc2 C63 57.94(12) . . ?
C10 Sc2 C63 104.29(14) . . ?
C2 Sc2 C63 115.90(11) . . ?
C6 Sc2 C63 150.29(12) . . ?
N1 Sc3 C44 160.81(17) . . ?
N1 Sc3 C45 134.56(15) . . ?
C44 Sc3 C45 35.95(13) . . ?
N1 Sc3 C37 135.32(18) . . ?
C44 Sc3 C37 60.79(16) . . ?
C45 Sc3 C37 60.90(16) . . ?
N1 Sc3 C38 162.62(16) . . ?
C44 Sc3 C38 36.30(16) . . ?
C45 Sc3 C38 59.96(15) . . ?
C37 Sc3 C38 35.87(16) . . ?
N1 Sc3 C55 124.95(17) . . ?
C44 Sc3 C55 59.55(14) . . ?
C45 Sc3 C55 36.23(15) . . ?
C37 Sc3 C55 35.64(15) . . ?
C38 Sc3 C55 58.72(15) . . ?
N1 Sc3 C39 134.00(15) . . ?
C44 Sc3 C39 57.97(14) . . ?
C45 Sc3 C39 91.24(14) . . ?
C37 Sc3 C39 63.45(15) . . ?
C38 Sc3 C39 35.22(15) . . ?
C55 Sc3 C39 93.32(14) . . ?
N1 Sc3 C43 132.89(18) . . ?
C44 Sc3 C43 34.21(14) . . ?
C45 Sc3 C43 62.22(13) . . ?
C37 Sc3 C43 91.75(15) . . ?
C38 Sc3 C43 58.64(16) . . ?
C55 Sc3 C43 92.98(13) . . ?
C39 Sc3 C43 56.89(14) . . ?
N1 Sc3 C42 121.96(18) . . ?
C44 Sc3 C42 57.33(13) . . ?
C45 Sc3 C42 92.32(13) . . ?
C37 Sc3 C42 92.86(15) . . ?
C38 Sc3 C42 58.02(16) . . ?
C55 Sc3 C42 113.08(13) . . ?
C39 Sc3 C42 33.57(14) . . ?
C43 Sc3 C42 34.46(12) . . ?
N1 Sc3 C36 106.63(16) . . ?
C44 Sc3 C36 91.55(15) . . ?
C45 Sc3 C36 91.62(14) . . ?
C37 Sc3 C36 32.47(14) . . ?
C38 Sc3 C36 59.11(15) . . ?
C55 Sc3 C36 59.02(15) . . ?
C39 Sc3 C36 69.39(14) . . ?
C43 Sc3 C36 117.46(14) . . ?
C42 Sc3 C36 102.89(14) . . ?
N1 Sc3 C46 105.72(13) . . ?
C44 Sc3 C46 58.81(13) . . ?
C45 Sc3 C46 32.23(13) . . ?
C37 Sc3 C46 91.25(15) . . ?
C38 Sc3 C46 90.63(14) . . ?
C55 Sc3 C46 59.24(14) . . ?
C39 Sc3 C46 116.45(13) . . ?
C43 Sc3 C46 67.91(12) . . ?
C42 Sc3 C46 102.32(11) . . ?
C36 Sc3 C46 118.22(13) . . ?
N1 Sc3 C40 107.99(14) . . ?
C44 Sc3 C40 87.18(14) . . ?
C45 Sc3 C40 116.50(14) . . ?
C37 Sc3 C40 67.97(15) . . ?
C38 Sc3 C40 56.54(14) . . ?
C55 Sc3 C40 103.56(15) . . ?
C39 Sc3 C40 30.42(13) . . ?
C43 Sc3 C40 85.40(13) . . ?
C42 Sc3 C40 54.67(13) . . ?
C36 Sc3 C40 55.51(14) . . ?
C46 Sc3 C40 145.93(12) . . ?
Sc2 N1 Sc1 105.1(2) . . ?
Sc2 N1 Sc3 104.8(2) . . ?
Sc1 N1 Sc3 150.1(3) . . ?
C21 Sc1A N1X 129.9(7) . . ?
C21 Sc1A C20 41.4(2) . . ?
N1X Sc1A C20 153.3(9) . . ?
C21 Sc1A C16 39.9(2) . . ?
N1X Sc1A C16 120.5(8) . . ?
C20 Sc1A C16 70.2(3) . . ?
C21 Sc1A C17 69.1(3) . . ?
N1X Sc1A C17 125.0(9) . . ?
C20 Sc1A C17 78.9(2) . . ?
C16 Sc1A C17 36.08(17) . . ?
C21 Sc1A C19 67.6(2) . . ?
N1X Sc1A C19 162.2(7) . . ?
C20 Sc1A C19 36.37(15) . . ?
C16 Sc1A C19 74.3(2) . . ?
C17 Sc1A C19 60.10(18) . . ?
C21 Sc1A C25 67.7(2) . . ?
N1X Sc1A C25 121.7(9) . . ?
C20 Sc1A C25 35.92(16) . . ?
C16 Sc1A C25 104.2(3) . . ?
C17 Sc1A C25 113.2(2) . . ?
C19 Sc1A C25 57.48(17) . . ?
C21 Sc1A C18 80.6(2) . . ?
N1X Sc1A C18 140.1(9) . . ?
C20 Sc1A C18 66.29(18) . . ?
C16 Sc1A C18 63.2(2) . . ?
C17 Sc1A C18 33.10(16) . . ?
C19 Sc1A C18 34.06(15) . . ?
C25 Sc1A C18 91.5(2) . . ?
C21 Sc1A C22 34.8(2) . . ?
N1X Sc1A C22 97.8(6) . . ?
C20 Sc1A C22 63.8(3) . . ?
C16 Sc1A C22 62.9(3) . . ?
C17 Sc1A C22 98.4(4) . . ?
C19 Sc1A C22 98.1(3) . . ?
C25 Sc1A C22 70.1(2) . . ?
C18 Sc1A C22 115.3(3) . . ?
C21 Sc1A C15 60.4(3) . . ?
N1X Sc1A C15 89.8(7) . . ?
C20 Sc1A C15 98.5(3) . . ?
C16 Sc1A C15 30.75(16) . . ?
C17 Sc1A C15 52.1(2) . . ?
C19 Sc1A C15 104.2(3) . . ?
C25 Sc1A C15 127.9(4) . . ?
C18 Sc1A C15 85.1(2) . . ?
C22 Sc1A C15 65.0(3) . . ?
C21 Sc1A C24 72.4(3) . . ?
N1X Sc1A C24 94.4(9) . . ?
C20 Sc1A C24 59.5(2) . . ?
C16 Sc1A C24 112.0(4) . . ?
C17 Sc1A C24 137.0(3) . . ?
C19 Sc1A C24 88.1(2) . . ?
C25 Sc1A C24 31.01(14) . . ?
C18 Sc1A C24 122.1(2) . . ?
C22 Sc1A C24 55.5(2) . . ?
C15 Sc1A C24 120.3(4) . . ?
C21 Sc1A C26 93.7(2) . . ?
N1X Sc1A C26 116.7(8) . . ?
C20 Sc1A C26 53.81(19) . . ?
C16 Sc1A C26 121.9(2) . . ?
C17 Sc1A C26 111.3(2) . . ?
C19 Sc1A C26 52.18(17) . . ?
C25 Sc1A C26 30.51(13) . . ?
C18 Sc1A C26 80.0(2) . . ?
C22 Sc1A C26 100.5(3) . . ?
C15 Sc1A C26 152.0(3) . . ?
C24 Sc1A C26 52.81(16) . . ?
C9 Sc2A C10 43.80(19) . . ?
C9 Sc2A N1X 131.8(7) . . ?
C10 Sc2A N1X 155.1(8) . . ?
C9 Sc2A C8 41.6(2) . . ?
C10 Sc2A C8 74.9(2) . . ?
N1X Sc2A C8 118.2(6) . . ?
C9 Sc2A C5 77.9(2) . . ?
C10 Sc2A C5 42.17(19) . . ?
N1X Sc2A C5 149.9(7) . . ?
C8 Sc2A C5 86.2(2) . . ?
C9 Sc2A C6 92.9(2) . . ?
C10 Sc2A C6 75.7(2) . . ?
N1X Sc2A C6 127.0(8) . . ?
C8 Sc2A C6 73.78(19) . . ?
C5 Sc2A C6 39.22(17) . . ?
C9 Sc2A C7 74.5(2) . . ?
C10 Sc2A C7 85.5(2) . . ?
N1X Sc2A C7 118.4(7) . . ?
C8 Sc2A C7 39.83(17) . . ?
C5 Sc2A C7 68.28(18) . . ?
C6 Sc2A C7 38.37(15) . . ?
C9 Sc2A C14 33.23(16) . . ?
C10 Sc2A C14 64.3(2) . . ?
N1X Sc2A C14 101.6(8) . . ?
C8 Sc2A C14 62.3(2) . . ?
C5 Sc2A C14 105.6(2) . . ?
C6 Sc2A C14 126.1(2) . . ?
C7 Sc2A C14 101.6(3) . . ?
C9 Sc2A C11 65.59(19) . . ?
C10 Sc2A C11 33.73(18) . . ?
N1X Sc2A C11 123.1(7) . . ?
C8 Sc2A C11 104.9(2) . . ?
C5 Sc2A C11 59.25(19) . . ?
C6 Sc2A C11 98.5(2) . . ?
C7 Sc2A C11 118.5(2) . . ?
C14 Sc2A C11 66.86(17) . . ?
C9 Sc2A C49 61.0(2) . . ?
C10 Sc2A C49 102.1(3) . . ?
N1X Sc2A C49 87.9(6) . . ?
C8 Sc2A C49 30.38(16) . . ?
C5 Sc2A C49 115.5(2) . . ?
C6 Sc2A C49 93.2(2) . . ?
C7 Sc2A C49 54.81(18) . . ?
C14 Sc2A C49 63.65(19) . . ?
C11 Sc2A C49 125.7(2) . . ?
C9 Sc2A C4 97.8(2) . . ?
C10 Sc2A C4 54.4(2) . . ?
N1X Sc2A C4 124.9(6) . . ?
C8 Sc2A C4 114.92(19) . . ?
C5 Sc2A C4 28.95(16) . . ?
C6 Sc2A C4 57.59(18) . . ?
C7 Sc2A C4 93.72(19) . . ?
C14 Sc2A C4 115.04(19) . . ?
C11 Sc2A C4 50.78(16) . . ?
C49 Sc2A C4 144.46(18) . . ?
C9 Sc2A C1 122.4(2) . . ?
C10 Sc2A C1 99.2(2) . . ?
N1X Sc2A C1 99.9(8) . . ?
C8 Sc2A C1 96.84(18) . . ?
C5 Sc2A C1 57.36(18) . . ?
C6 Sc2A C1 29.50(14) . . ?
C7 Sc2A C1 57.10(15) . . ?
C14 Sc2A C1 155.4(2) . . ?
C11 Sc2A C1 110.3(2) . . ?
C49 Sc2A C1 105.47(17) . . ?
C4 Sc2A C1 59.91(15) . . ?
N1X Sc3A C36 133.7(8) . . ?
N1X Sc3A C35 135.2(6) . . ?
C36 Sc3A C35 38.87(18) . . ?
N1X Sc3A C37 139.9(8) . . ?
C36 Sc3A C37 38.45(18) . . ?
C35 Sc3A C37 68.3(2) . . ?
N1X Sc3A C40 139.5(8) . . ?
C36 Sc3A C40 70.2(2) . . ?
C35 Sc3A C40 38.52(18) . . ?
C37 Sc3A C40 80.2(2) . . ?
N1X Sc3A C39 144.3(9) . . ?
C36 Sc3A C39 81.8(2) . . ?
C35 Sc3A C39 67.1(2) . . ?
C37 Sc3A C39 67.89(19) . . ?
C40 Sc3A C39 35.66(16) . . ?
N1X Sc3A C38 148.4(7) . . ?
C36 Sc3A C38 66.5(2) . . ?
C35 Sc3A C38 76.3(2) . . ?
C37 Sc3A C38 36.46(18) . . ?
C40 Sc3A C38 63.57(18) . . ?
C39 Sc3A C38 36.05(16) . . ?
N1X Sc3A C55 107.4(7) . . ?
C36 Sc3A C55 62.9(2) . . ?
C35 Sc3A C55 99.6(2) . . ?
C37 Sc3A C55 33.96(18) . . ?
C40 Sc3A C55 113.1(2) . . ?
C39 Sc3A C55 91.4(2) . . ?
C38 Sc3A C55 55.4(2) . . ?
N1X Sc3A C42 112.5(8) . . ?
C36 Sc3A C42 113.8(2) . . ?
C35 Sc3A C42 95.8(2) . . ?
C37 Sc3A C42 91.7(2) . . ?
C40 Sc3A C42 58.27(16) . . ?
C39 Sc3A C42 32.33(15) . . ?
C38 Sc3A C42 55.20(17) . . ?
C55 Sc3A C42 101.5(2) . . ?
N1X Sc3A C31 101.7(8) . . ?
C36 Sc3A C31 31.99(15) . . ?
C35 Sc3A C31 58.92(17) . . ?
C37 Sc3A C31 58.85(18) . . ?
C40 Sc3A C31 96.7(2) . . ?
C39 Sc3A C31 113.8(2) . . ?
C38 Sc3A C31 93.9(2) . . ?
C55 Sc3A C31 64.75(18) . . ?
C42 Sc3A C31 145.7(2) . . ?
N1X Sc3A C44 116.9(6) . . ?
C36 Sc3A C44 92.7(2) . . ?
C35 Sc3A C44 107.9(2) . . ?
C37 Sc3A C44 55.2(2) . . ?
C40 Sc3A C44 88.15(18) . . ?
C39 Sc3A C44 53.19(17) . . ?
C38 Sc3A C44 31.61(16) . . ?
C55 Sc3A C44 51.54(18) . . ?
C42 Sc3A C44 50.38(14) . . ?
C31 Sc3A C44 111.8(2) . . ?
N1X Sc3A C34 106.1(6) . . ?
C36 Sc3A C34 59.0(2) . . ?
C35 Sc3A C34 29.67(16) . . ?
C37 Sc3A C34 95.1(2) . . ?
C40 Sc3A C34 52.99(19) . . ?
C39 Sc3A C34 88.2(2) . . ?
C38 Sc3A C34 105.5(2) . . ?
C55 Sc3A C34 121.3(2) . . ?
C42 Sc3A C34 108.2(2) . . ?
C31 Sc3A C34 62.18(17) . . ?
C44 Sc3A C34 136.55(19) . . ?
Sc1A N1X Sc2A 105.6(14) . . ?
Sc1A N1X Sc3A 150.7(17) . . ?
Sc2A N1X Sc3A 103.7(12) . . ?
N2P Ni1P N1P 90.10(5) . . ?
N2P Ni1P N4P 176.95(6) . . ?
N1P Ni1P N4P 89.82(5) . . ?
N2P Ni1P N3P 89.99(5) . . ?
N1P Ni1P N3P 178.28(6) . . ?
N4P Ni1P N3P 90.00(5) . . ?
C4P N1P C1P 103.89(11) . . ?
C4P N1P Ni1P 127.94(10) . . ?
C1P N1P Ni1P 128.12(8) . . ?
C20P C1P N1P 124.72(13) . . ?
C20P C1P C2P 123.65(14) . . ?
N1P C1P C2P 111.59(11) . . ?
C6P N2P C9P 104.45(11) . . ?
C6P N2P Ni1P 127.49(10) . . ?
C9P N2P Ni1P 128.03(9) . . ?
C3P C2P C1P 106.50(12) . . ?
C3P C2P C21P 129.08(14) . . ?
C1P C2P C21P 124.32(14) . . ?
C14P N3P C11P 104.19(11) . . ?
C14P N3P Ni1P 127.53(10) . . ?
C11P N3P Ni1P 128.28(9) . . ?
C2P C3P C4P 106.80(11) . . ?
C2P C3P C23P 128.65(15) . . ?
C4P C3P C23P 124.46(14) . . ?
C19P N4P C16P 104.12(11) . . ?
C19P N4P Ni1P 127.88(8) . . ?
C16P N4P Ni1P 128.00(10) . . ?
C5P C4P N1P 124.61(13) . . ?
C5P C4P C3P 124.15(12) . . ?
N1P C4P C3P 111.21(12) . . ?
C4P C5P C6P 124.34(14) . . ?
C5P C6P N2P 125.48(13) . . ?
C5P C6P C7P 123.24(13) . . ?
N2P C6P C7P 111.24(12) . . ?
C8P C7P C6P 106.42(11) . . ?
C8P C7P C25P 129.29(16) . . ?
C6P C7P C25P 124.22(16) . . ?
C7P C8P C9P 106.72(13) . . ?
C7P C8P C27P 128.36(15) . . ?
C9P C8P C27P 124.72(15) . . ?
C10P C9P N2P 124.39(13) . . ?
C10P C9P C8P 124.45(14) . . ?
N2P C9P C8P 111.16(11) . . ?
C11P C10P C9P 124.94(16) . . ?
C10P C11P N3P 124.31(13) . . ?
C10P C11P C12P 124.31(14) . . ?
N3P C11P C12P 111.35(11) . . ?
C13P C12P C11P 106.65(12) . . ?
C13P C12P C29P 127.33(15) . . ?
C11P C12P C29P 125.96(15) . . ?
C12P C13P C14P 106.29(11) . . ?
C12P C13P C31P 129.26(15) . . ?
C14P C13P C31P 124.39(14) . . ?
C15P C14P N3P 125.45(13) . . ?
C15P C14P C13P 123.04(12) . . ?
N3P C14P C13P 111.51(12) . . ?
C14P C15P C16P 124.18(14) . . ?
C15P C16P N4P 124.82(13) . . ?
C15P C16P C17P 123.62(12) . . ?
N4P C16P C17P 111.56(12) . . ?
C18P C17P C16P 105.92(11) . . ?
C18P C17P C33P 129.09(15) . . ?
C16P C17P C33P 124.92(14) . . ?
C17P C18P C19P 106.80(12) . . ?
C17P C18P C35P 129.17(14) . . ?
C19P C18P C35P 123.94(14) . . ?
C20P C19P N4P 125.19(13) . . ?
C20P C19P C18P 123.20(14) . . ?
N4P C19P C18P 111.60(11) . . ?
C1P C20P C19P 124.24(16) . . ?
C2P C21P C22P 112.37(14) . . ?
C3P C23P C24P 112.11(15) . . ?
C7P C25P C26P 112.10(17) . . ?
C8P C27P C28P 112.54(19) . . ?
C12P C29P C30P 113.26(18) . . ?
C13P C31P C32P 113.38(15) . . ?
C17P C33P C34P 112.94(16) . . ?
C18P C35P C36P 111.65(14) . . ?
N2A Ni1A N4A 177.22(10) . . ?
N2A Ni1A N1A 90.10(5) . . ?
N4A Ni1A N1A 89.82(5) . . ?
N2A Ni1A N3A 89.99(5) . . ?
N4A Ni1A N3A 90.00(5) . . ?
N1A Ni1A N3A 178.09(9) . . ?
C4A N1A C1A 103.89(11) . . ?
C4A N1A Ni1A 127.93(10) . . ?
C1A N1A Ni1A 128.11(8) . . ?
C20A C1A N1A 124.72(13) . . ?
C20A C1A C2A 123.65(14) . . ?
N1A C1A C2A 111.58(11) . . ?
C6A N2A C9A 104.45(11) . . ?
C6A N2A Ni1A 127.50(10) . . ?
C9A N2A Ni1A 128.04(9) . . ?
C3A C2A C1A 106.50(12) . . ?
C3A C2A C21A 129.08(14) . . ?
C1A C2A C21A 124.32(14) . . ?
C14A N3A C11A 104.18(11) . . ?
C14A N3A Ni1A 127.52(10) . . ?
C11A N3A Ni1A 128.27(9) . . ?
C2A C3A C4A 106.80(11) . . ?
C2A C3A C23A 128.65(15) . . ?
C4A C3A C23A 124.46(14) . . ?
C19A N4A C16A 104.11(11) . . ?
C19A N4A Ni1A 127.88(8) . . ?
C16A N4A Ni1A 128.00(10) . . ?
C5A C4A N1A 124.62(13) . . ?
C5A C4A C3A 124.16(12) . . ?
N1A C4A C3A 111.21(12) . . ?
C4A C5A C6A 124.35(14) . . ?
C5A C6A N2A 125.49(13) . . ?
C5A C6A C7A 123.25(13) . . ?
N2A C6A C7A 111.24(12) . . ?
C8A C7A C6A 106.42(11) . . ?
C8A C7A C25A 129.29(16) . . ?
C6A C7A C25A 124.23(16) . . ?
C7A C8A C9A 106.72(13) . . ?
C7A C8A C27A 128.36(15) . . ?
C9A C8A C27A 124.72(15) . . ?
C10A C9A N2A 124.39(13) . . ?
C10A C9A C8A 124.44(14) . . ?
N2A C9A C8A 111.16(11) . . ?
C11A C10A C9A 124.94(16) . . ?
C10A C11A N3A 124.31(13) . . ?
C10A C11A C12A 124.30(14) . . ?
N3A C11A C12A 111.35(11) . . ?
C13A C12A C11A 106.65(12) . . ?
C13A C12A C29A 127.33(15) . . ?
C11A C12A C29A 125.96(15) . . ?
C12A C13A C14A 106.29(11) . . ?
C12A C13A C31A 129.26(15) . . ?
C14A C13A C31A 124.40(14) . . ?
C15A C14A N3A 125.44(13) . . ?
C15A C14A C13A 123.03(12) . . ?
N3A C14A C13A 111.51(12) . . ?
C14A C15A C16A 124.17(14) . . ?
C15A C16A N4A 124.82(13) . . ?
C15A C16A C17A 123.61(12) . . ?
N4A C16A C17A 111.55(12) . . ?
C18A C17A C16A 105.92(11) . . ?
C18A C17A C33A 129.09(16) . . ?
C16A C17A C33A 124.92(14) . . ?
C17A C18A C19A 106.79(13) . . ?
C17A C18A C35A 129.17(14) . . ?
C19A C18A C35A 123.94(14) . . ?
C20A C19A N4A 125.19(13) . . ?
C20A C19A C18A 123.20(14) . . ?
N4A C19A C18A 111.59(11) . . ?
C1A C20A C19A 124.24(16) . . ?
C2A C21A C22A 112.37(14) . . ?
C3A C23A C24A 112.11(15) . . ?
C7A C25A C26A 112.10(17) . . ?
C8A C27A C28A 112.54(19) . . ?
C12A C29A C30A 113.26(18) . . ?
C13A C31A C32A 113.38(15) . . ?
C17A C33A C34A 112.94(16) . . ?
C18A C35A C36A 111.66(15) . . ?
C6 C1 C42 118.4(3) . . ?
C6 C1 C2 120.3(3) . . ?
C42 C1 C2 115.1(3) . . ?
C6 C1 Sc2A 46.53(17) . . ?
C42 C1 Sc2A 107.5(2) . . ?
C2 C1 Sc2A 93.8(2) . . ?
C41 C2 C3 117.1(3) . . ?
C41 C2 C1 119.3(3) . . ?
C3 C2 C1 117.8(3) . . ?
C41 C2 Sc2 103.5(2) . . ?
C3 C2 Sc2 59.12(17) . . ?
C1 C2 Sc2 84.01(18) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 C69 119.7(3) . . ?
C4 C3 C69 107.3(3) . . ?
C2 C3 Sc2 88.90(18) . . ?
C4 C3 Sc2 68.78(19) . . ?
C69 C3 Sc2 75.01(18) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 C70 109.2(4) . . ?
C3 C4 C70 108.3(3) . . ?
C5 C4 Sc2 75.1(2) . . ?
C3 C4 Sc2 74.59(18) . . ?
C70 C4 Sc2 72.1(2) . . ?
C5 C4 Sc2A 46.10(19) . . ?
C3 C4 Sc2A 93.9(2) . . ?
C70 C4 Sc2A 85.6(2) . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 C10 107.2(4) . . ?
C6 C5 C10 120.0(3) . . ?
C4 C5 Sc2A 105.0(3) . . ?
C6 C5 Sc2A 71.1(2) . . ?
C10 C5 Sc2A 62.7(2) . . ?
C4 C5 Sc2 68.7(2) . . ?
C6 C5 Sc2 89.0(2) . . ?
C10 C5 Sc2 75.8(2) . . ?
C7 C6 C5 116.3(4) . . ?
C7 C6 C1 119.5(4) . . ?
C5 C6 C1 118.6(3) . . ?
C7 C6 Sc2A 73.2(3) . . ?
C5 C6 Sc2A 69.7(2) . . ?
C1 C6 Sc2A 104.0(2) . . ?
C7 C6 Sc2 103.5(2) . . ?
C5 C6 Sc2 59.25(18) . . ?
C1 C6 Sc2 84.42(18) . . ?
C6 C7 C48 120.4(4) . . ?
C6 C7 C8 122.1(4) . . ?
C48 C7 C8 106.3(3) . . ?
C6 C7 Sc2A 68.4(2) . . ?
C48 C7 Sc2A 109.0(2) . . ?
C8 C7 Sc2A 65.3(2) . . ?
C9 C8 C49 120.9(3) . . ?
C9 C8 C7 119.9(3) . . ?
C49 C8 C7 108.0(3) . . ?
C9 C8 Sc2A 62.6(2) . . ?
C49 C8 Sc2A 102.8(2) . . ?
C7 C8 Sc2A 74.9(2) . . ?
C8 C9 C14 117.5(4) . . ?
C8 C9 C10 117.8(4) . . ?
C14 C9 C10 118.5(4) . . ?
C8 C9 Sc2A 75.7(3) . . ?
C14 C9 Sc2A 100.2(2) . . ?
C10 C9 Sc2A 69.9(3) . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 C5 121.1(4) . . ?
C11 C10 C5 107.8(4) . . ?
C9 C10 Sc2A 66.3(3) . . ?
C11 C10 Sc2A 98.2(3) . . ?
C5 C10 Sc2A 75.2(3) . . ?
C9 C10 Sc2 97.8(2) . . ?
C11 C10 Sc2 69.0(2) . . ?
C5 C10 Sc2 68.2(2) . . ?
C12 C11 C70 121.0(4) . . ?
C12 C11 C10 120.2(4) . . ?
C70 C11 C10 107.1(4) . . ?
C12 C11 Sc2 89.8(2) . . ?
C70 C11 Sc2 68.8(2) . . ?
C10 C11 Sc2 75.6(2) . . ?
C12 C11 Sc2A 91.7(2) . . ?
C70 C11 Sc2A 95.4(3) . . ?
C10 C11 Sc2A 48.03(19) . . ?
C13 C12 C11 116.7(4) . . ?
C13 C12 C64 119.4(4) . . ?
C11 C12 C64 117.8(4) . . ?
C13 C12 Sc2 103.0(2) . . ?
C11 C12 Sc2 58.57(18) . . ?
C64 C12 Sc2 84.3(2) . . ?
C12 C13 C14 123.1(4) . . ?
C12 C13 C17 121.5(4) . . ?
C14 C13 C17 105.8(4) . . ?
C15 C14 C13 109.5(3) . . ?
C15 C14 C9 120.9(4) . . ?
C13 C14 C9 119.5(4) . . ?
C15 C14 Sc2A 100.8(2) . . ?
C13 C14 Sc2A 95.3(2) . . ?
C9 C14 Sc2A 46.54(18) . . ?
C14 C15 C50 121.8(3) . . ?
C14 C15 C16 108.1(3) . . ?
C50 C15 C16 120.3(4) . . ?
C14 C15 Sc1A 94.1(3) . . ?
C50 C15 Sc1A 93.4(2) . . ?
C16 C15 Sc1A 50.29(17) . . ?
C17 C16 C21 121.2(3) . . ?
C17 C16 C15 106.9(3) . . ?
C21 C16 C15 120.9(3) . . ?
C17 C16 Sc1A 78.7(3) . . ?
C21 C16 Sc1A 62.8(3) . . ?
C15 C16 Sc1A 99.0(2) . . ?
C18 C17 C16 122.1(3) . . ?
C18 C17 C13 119.2(4) . . ?
C16 C17 C13 109.2(3) . . ?
C18 C17 Sc1A 77.2(3) . . ?
C16 C17 Sc1A 65.3(3) . . ?
C13 C17 Sc1A 99.1(2) . . ?
C18 C17 Sc1 62.75(17) . . ?
C16 C17 Sc1 81.63(18) . . ?
C13 C17 Sc1 98.14(19) . . ?
C17 C18 C19 117.5(3) . . ?
C17 C18 C65 119.3(4) . . ?
C19 C18 C65 109.2(3) . . ?
C17 C18 Sc1 87.08(19) . . ?
C19 C18 Sc1 69.27(17) . . ?
C65 C18 Sc1 75.10(17) . . ?
C17 C18 Sc1A 69.7(3) . . ?
C19 C18 Sc1A 71.8(2) . . ?
C65 C18 Sc1A 92.0(3) . . ?
C18 C19 C20 121.7(3) . . ?
C18 C19 C67 108.3(3) . . ?
C20 C19 C67 106.5(3) . . ?
C18 C19 Sc1 75.97(18) . . ?
C20 C19 Sc1 72.28(16) . . ?
C67 C19 Sc1 72.15(17) . . ?
C18 C19 Sc1A 74.2(2) . . ?
C20 C19 Sc1A 59.8(3) . . ?
C67 C19 Sc1A 91.4(3) . . ?
C25 C20 C19 108.4(3) . . ?
C25 C20 C21 119.6(3) . . ?
C19 C20 C21 118.0(3) . . ?
C25 C20 Sc1A 85.0(3) . . ?
C19 C20 Sc1A 83.8(3) . . ?
C21 C20 Sc1A 65.2(3) . . ?
C25 C20 Sc1 73.92(17) . . ?
C19 C20 Sc1 71.85(17) . . ?
C21 C20 Sc1 85.80(17) . . ?
C22 C21 C16 118.2(3) . . ?
C22 C21 C20 117.2(3) . . ?
C16 C21 C20 117.2(3) . . ?
C22 C21 Sc1A 92.3(3) . . ?
C16 C21 Sc1A 77.3(3) . . ?
C20 C21 Sc1A 73.4(3) . . ?
C22 C21 Sc1 98.45(18) . . ?
C16 C21 Sc1 83.58(18) . . ?
C20 C21 Sc1 61.35(16) . . ?
C21 C22 C51 121.1(3) . . ?
C21 C22 C23 121.8(3) . . ?
C51 C22 C23 108.0(3) . . ?
C21 C22 Sc1A 52.97(19) . . ?
C51 C22 Sc1A 100.3(2) . . ?
C23 C22 Sc1A 91.3(2) . . ?
C24 C23 C53 120.2(3) . . ?
C24 C23 C22 120.4(3) . . ?
C53 C23 C22 108.1(3) . . ?
C29 C24 C23 118.7(3) . . ?
C29 C24 C25 117.9(3) . . ?
C23 C24 C25 117.1(3) . . ?
C29 C24 Sc1A 107.2(3) . . ?
C23 C24 Sc1A 79.1(3) . . ?
C25 C24 Sc1A 59.9(2) . . ?
C20 C25 C26 108.0(3) . . ?
C20 C25 C24 121.4(3) . . ?
C26 C25 C24 120.8(3) . . ?
C20 C25 Sc1 70.73(17) . . ?
C26 C25 Sc1 70.61(17) . . ?
C24 C25 Sc1 95.88(18) . . ?
C20 C25 Sc1A 59.1(2) . . ?
C26 C25 Sc1A 90.0(3) . . ?
C24 C25 Sc1A 89.1(2) . . ?
C67 C26 C25 108.2(3) . . ?
C67 C26 C27 120.2(3) . . ?
C25 C26 C27 119.3(3) . . ?
C67 C26 Sc1 72.62(19) . . ?
C25 C26 Sc1 73.99(18) . . ?
C27 C26 Sc1 87.15(18) . . ?
C67 C26 Sc1A 76.4(2) . . ?
C25 C26 Sc1A 59.4(3) . . ?
C27 C26 Sc1A 97.6(2) . . ?
C28 C27 C60 116.8(3) . . ?
C28 C27 C26 118.1(3) . . ?
C60 C27 C26 117.2(3) . . ?
C28 C27 Sc1 98.3(2) . . ?
C60 C27 Sc1 84.2(2) . . ?
C26 C27 Sc1 60.39(17) . . ?
C27 C28 C32 123.2(4) . . ?
C27 C28 C29 122.6(3) . . ?
C32 C28 C29 106.1(3) . . ?
C24 C29 C30 120.8(4) . . ?
C24 C29 C28 119.4(3) . . ?
C30 C29 C28 108.9(3) . . ?
C29 C30 C54 121.4(4) . . ?
C29 C30 C31 106.8(4) . . ?
C54 C30 C31 120.4(3) . . ?
C32 C31 C36 121.0(4) . . ?
C32 C31 C30 108.6(3) . . ?
C36 C31 C30 121.8(4) . . ?
C32 C31 Sc3A 99.7(2) . . ?
C36 C31 Sc3A 51.50(18) . . ?
C30 C31 Sc3A 94.0(3) . . ?
C28 C32 C31 109.5(4) . . ?
C28 C32 C33 120.6(4) . . ?
C31 C32 C33 120.7(3) . . ?
C34 C33 C59 117.4(4) . . ?
C34 C33 C32 118.8(4) . . ?
C59 C33 C32 117.0(3) . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 C56 109.7(3) . . ?
C33 C34 C56 120.3(4) . . ?
C35 C34 Sc3A 50.70(18) . . ?
C33 C34 Sc3A 97.3(2) . . ?
C56 C34 Sc3A 90.0(2) . . ?
C34 C35 C36 122.6(4) . . ?
C34 C35 C40 106.8(4) . . ?
C36 C35 C40 119.8(4) . . ?
C34 C35 Sc3A 99.6(3) . . ?
C36 C35 Sc3A 67.9(2) . . ?
C40 C35 Sc3A 72.2(2) . . ?
C37 C36 C31 117.2(4) . . ?
C37 C36 C35 118.8(4) . . ?
C31 C36 C35 116.4(4) . . ?
C37 C36 Sc3A 73.6(3) . . ?
C31 C36 Sc3A 96.5(2) . . ?
C35 C36 Sc3A 73.2(3) . . ?
C37 C36 Sc3 61.75(18) . . ?
C31 C36 Sc3 97.5(2) . . ?
C35 C36 Sc3 84.3(2) . . ?
C36 C37 C38 119.4(4) . . ?
C36 C37 C55 120.1(3) . . ?
C38 C37 C55 106.6(4) . . ?
C36 C37 Sc3A 67.9(2) . . ?
C38 C37 Sc3A 78.4(2) . . ?
C55 C37 Sc3A 87.6(3) . . ?
C36 C37 Sc3 85.77(19) . . ?
C38 C37 Sc3 72.2(2) . . ?
C55 C37 Sc3 73.43(19) . . ?
C37 C38 C39 120.8(4) . . ?
C37 C38 C44 109.3(4) . . ?
C39 C38 C44 105.5(4) . . ?
C37 C38 Sc3 71.98(18) . . ?
C39 C38 Sc3 75.95(19) . . ?
C44 C38 Sc3 71.45(19) . . ?
C37 C38 Sc3A 65.1(2) . . ?
C39 C38 Sc3A 69.0(2) . . ?
C44 C38 Sc3A 89.6(3) . . ?
C40 C39 C42 118.0(4) . . ?
C40 C39 C38 118.0(4) . . ?
C42 C39 C38 109.6(4) . . ?
C40 C39 Sc3A 69.8(3) . . ?
C42 C39 Sc3A 88.0(2) . . ?
C38 C39 Sc3A 75.0(3) . . ?
C40 C39 Sc3 86.95(18) . . ?
C42 C39 Sc3 75.23(18) . . ?
C38 C39 Sc3 68.83(18) . . ?
C39 C40 C41 120.4(4) . . ?
C39 C40 C35 121.1(4) . . ?
C41 C40 C35 109.1(3) . . ?
C39 C40 Sc3A 74.6(2) . . ?
C41 C40 Sc3A 97.2(3) . . ?
C35 C40 Sc3A 69.3(2) . . ?
C39 C40 Sc3 62.62(18) . . ?
C41 C40 Sc3 99.3(2) . . ?
C35 C40 Sc3 80.59(19) . . ?
C2 C41 C40 121.7(3) . . ?
C2 C41 C56 120.6(4) . . ?
C40 C41 C56 107.2(3) . . ?
C2 C41 Sc3A 94.4(2) . . ?
C40 C41 Sc3A 52.33(18) . . ?
C56 C41 Sc3A 90.1(2) . . ?
C39 C42 C1 123.8(3) . . ?
C39 C42 C43 107.3(4) . . ?
C1 C42 C43 120.3(4) . . ?
C39 C42 Sc3 71.20(18) . . ?
C1 C42 Sc3 96.64(18) . . ?
C43 C42 Sc3 71.02(17) . . ?
C39 C42 Sc3A 59.71(19) . . ?
C1 C42 Sc3A 93.9(2) . . ?
C43 C42 Sc3A 86.2(2) . . ?
C48 C43 C44 119.4(3) . . ?
C48 C43 C42 119.2(3) . . ?
C44 C43 C42 107.6(4) . . ?
C48 C43 Sc3 88.45(19) . . ?
C44 C43 Sc3 68.59(19) . . ?
C42 C43 Sc3 74.51(18) . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 C38 109.9(4) . . ?
C45 C44 C38 107.6(4) . . ?
C43 C44 Sc3 77.20(18) . . ?
C45 C44 Sc3 72.17(17) . . ?
C38 C44 Sc3 72.24(19) . . ?
C43 C44 Sc3A 82.6(2) . . ?
C45 C44 Sc3A 79.1(2) . . ?
C38 C44 Sc3A 58.8(2) . . ?
C46 C45 C44 119.4(4) . . ?
C46 C45 C55 120.3(3) . . ?
C44 C45 C55 107.1(4) . . ?
C46 C45 Sc3 87.15(18) . . ?
C44 C45 Sc3 71.88(18) . . ?
C55 C45 Sc3 73.28(18) . . ?
C52 C46 C45 117.8(4) . . ?
C52 C46 C47 116.7(4) . . ?
C45 C46 C47 118.5(3) . . ?
C52 C46 Sc3 98.28(19) . . ?
C45 C46 Sc3 60.62(17) . . ?
C47 C46 Sc3 85.50(18) . . ?
C48 C47 C49 107.6(3) . . ?
C48 C47 C46 118.9(4) . . ?
C49 C47 C46 122.2(3) . . ?
C43 C48 C47 121.6(4) . . ?
C43 C48 C7 120.6(3) . . ?
C47 C48 C7 109.1(3) . . ?
C43 C48 Sc3 61.62(18) . . ?
C47 C48 Sc3 82.18(19) . . ?
C7 C48 Sc3 100.15(19) . . ?
C50 C49 C47 120.2(3) . . ?
C50 C49 C8 121.3(3) . . ?
C47 C49 C8 108.7(3) . . ?
C50 C49 Sc2A 95.0(2) . . ?
C47 C49 Sc2A 96.6(2) . . ?
C8 C49 Sc2A 46.80(17) . . ?
C15 C50 C49 116.9(4) . . ?
C15 C50 C51 118.4(3) . . ?
C49 C50 C51 117.8(4) . . ?
C52 C51 C22 108.4(3) . . ?
C52 C51 C50 121.5(3) . . ?
C22 C51 C50 120.8(3) . . ?
C46 C52 C51 121.5(4) . . ?
C46 C52 C53 121.1(4) . . ?
C51 C52 C53 108.3(3) . . ?
C54 C53 C23 120.8(3) . . ?
C54 C53 C52 121.0(3) . . ?
C23 C53 C52 107.0(3) . . ?
C53 C54 C30 118.2(3) . . ?
C53 C54 C55 118.0(4) . . ?
C30 C54 C55 117.1(4) . . ?
C37 C55 C54 121.1(4) . . ?
C37 C55 C45 109.2(3) . . ?
C54 C55 C45 119.7(4) . . ?
C37 C55 Sc3 70.93(19) . . ?
C54 C55 Sc3 95.51(18) . . ?
C45 C55 Sc3 70.49(17) . . ?
C37 C55 Sc3A 58.4(2) . . ?
C54 C55 Sc3A 93.0(2) . . ?
C45 C55 Sc3A 86.0(2) . . ?
C57 C56 C41 121.5(4) . . ?
C57 C56 C34 121.3(3) . . ?
C41 C56 C34 106.9(3) . . ?
C56 C57 C58 118.7(4) . . ?
C56 C57 C69 117.8(3) . . ?
C58 C57 C69 117.6(4) . . ?
C57 C58 C62 121.1(4) . . ?
C57 C58 C59 119.6(4) . . ?
C62 C58 C59 108.6(3) . . ?
C33 C59 C60 120.9(3) . . ?
C33 C59 C58 121.9(3) . . ?
C60 C59 C58 107.4(4) . . ?
C61 C60 C59 107.2(3) . . ?
C61 C60 C27 120.4(3) . . ?
C59 C60 C27 121.3(4) . . ?
C66 C61 C62 119.9(4) . . ?
C66 C61 C60 121.5(3) . . ?
C62 C61 C60 109.9(3) . . ?
C66 C61 Sc1 62.29(17) . . ?
C62 C61 Sc1 99.13(19) . . ?
C60 C61 Sc1 82.21(19) . . ?
C61 C62 C63 121.7(3) . . ?
C61 C62 C58 106.6(3) . . ?
C63 C62 C58 121.5(3) . . ?
C62 C63 C68 115.9(4) . . ?
C62 C63 C64 118.8(3) . . ?
C68 C63 C64 119.4(4) . . ?
C62 C63 Sc2 102.7(2) . . ?
C68 C63 Sc2 58.85(17) . . ?
C64 C63 Sc2 85.2(2) . . ?
C65 C64 C63 117.5(4) . . ?
C65 C64 C12 116.4(4) . . ?
C63 C64 C12 120.3(4) . . ?
C64 C65 C18 122.4(4) . . ?
C64 C65 C66 121.9(3) . . ?
C18 C65 C66 106.0(3) . . ?
C64 C65 Sc1 95.68(19) . . ?
C18 C65 Sc1 70.57(17) . . ?
C66 C65 Sc1 70.73(18) . . ?
C61 C66 C67 117.9(4) . . ?
C61 C66 C65 118.3(3) . . ?
C67 C66 C65 109.7(3) . . ?
C61 C66 Sc1 87.22(19) . . ?
C67 C66 Sc1 69.37(18) . . ?
C65 C66 Sc1 74.83(18) . . ?
C26 C67 C66 120.4(3) . . ?
C26 C67 C19 108.6(3) . . ?
C66 C67 C19 106.7(3) . . ?
C26 C67 Sc1 72.19(18) . . ?
C66 C67 Sc1 75.78(18) . . ?
C19 C67 Sc1 71.50(17) . . ?
C26 C67 Sc1A 74.7(2) . . ?
C66 C67 Sc1A 86.0(3) . . ?
C19 C67 Sc1A 57.8(2) . . ?
C69 C68 C63 120.5(4) . . ?
C69 C68 C70 107.0(3) . . ?
C63 C68 C70 119.7(4) . . ?
C69 C68 Sc2 74.48(18) . . ?
C63 C68 Sc2 89.28(19) . . ?
C70 C68 Sc2 68.80(19) . . ?
C57 C69 C68 120.9(3) . . ?
C57 C69 C3 120.5(3) . . ?
C68 C69 C3 108.8(4) . . ?
C57 C69 Sc2 97.86(19) . . ?
C68 C69 Sc2 70.17(19) . . ?
C3 C69 Sc2 69.28(18) . . ?
C4 C70 C11 108.5(4) . . ?
C4 C70 C68 108.5(4) . . ?
C11 C70 C68 119.5(4) . . ?
C4 C70 Sc2 70.7(2) . . ?
C11 C70 Sc2 74.7(2) . . ?
C68 C70 Sc2 74.59(19) . . ?
C9S C4S C5S 118.6(5) . . ?
C9S C4S C10S 121.8(4) . . ?
C5S C4S C10S 119.6(4) . . ?
C4S C5S C6S 120.3(4) . . ?
C7S C6S C5S 120.0(4) . . ?
C6S C7S C8S 119.9(5) . . ?
C9S C8S C7S 119.6(4) . . ?
C8S C9S C4S 121.5(4) . . ?
C2S C1S C3S 118.9(7) . . ?
C1S C2S C3S 120.7(7) . 3_756 ?
C2S C3S C1S 120.4(7) 3_756 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 N1 2.039(5) . ?
Sc1 C19 2.343(3) . ?
Sc1 C26 2.346(3) . ?
Sc1 C20 2.349(3) . ?
Sc1 C67 2.352(3) . ?
Sc1 C25 2.391(3) . ?
Sc1 C18 2.431(3) . ?
Sc1 C66 2.436(3) . ?
Sc1 C65 2.491(3) . ?
Sc1 C21 2.670(3) . ?
Sc1 C27 2.696(3) . ?
Sc1 C17 2.731(3) . ?
Sc2 N1 1.976(5) . ?
Sc2 C4 2.249(3) . ?
Sc2 C70 2.268(4) . ?
Sc2 C3 2.326(3) . ?
Sc2 C5 2.332(3) . ?
Sc2 C68 2.345(3) . ?
Sc2 C11 2.347(4) . ?
Sc2 C69 2.402(3) . ?
Sc2 C10 2.435(4) . ?
Sc2 C2 2.709(3) . ?
Sc2 C6 2.714(3) . ?
Sc2 C63 2.740(3) . ?
Sc3 N1 2.045(5) . ?
Sc3 C44 2.336(3) . ?
Sc3 C45 2.340(3) . ?
Sc3 C37 2.344(3) . ?
Sc3 C38 2.347(3) . ?
Sc3 C55 2.378(3) . ?
Sc3 C39 2.441(3) . ?
Sc3 C43 2.447(3) . ?
Sc3 C42 2.494(3) . ?
Sc3 C36 2.654(3) . ?
Sc3 C46 2.682(3) . ?
Sc3 C40 2.745(3) . ?
Sc1A C21 1.994(9) . ?
Sc1A N1X 2.01(3) . ?
Sc1A C20 2.106(6) . ?
Sc1A C16 2.187(9) . ?
Sc1A C17 2.360(7) . ?
Sc1A C19 2.423(5) . ?
Sc1A C25 2.444(7) . ?
Sc1A C18 2.454(6) . ?
Sc1A C22 2.495(10) . ?
Sc1A C15 2.808(9) . ?
Sc1A C24 2.826(8) . ?
Sc1A C26 2.839(8) . ?
Sc2A C9 1.900(6) . ?
Sc2A C10 1.950(5) . ?
Sc2A N1X 2.01(3) . ?
Sc2A C8 2.073(7) . ?
Sc2A C5 2.121(5) . ?
Sc2A C6 2.140(5) . ?
Sc2A C7 2.204(5) . ?
Sc2A C14 2.576(6) . ?
Sc2A C11 2.595(6) . ?
Sc2A C49 2.773(7) . ?
Sc2A C4 2.845(7) . ?
Sc2A C1 2.862(5) . ?
Sc3A N1X 2.02(3) . ?
Sc3A C36 2.130(5) . ?
Sc3A C35 2.201(7) . ?
Sc3A C37 2.205(6) . ?
Sc3A C40 2.240(6) . ?
Sc3A C39 2.302(5) . ?
Sc3A C38 2.381(6) . ?
Sc3A C55 2.586(8) . ?
Sc3A C42 2.664(5) . ?
Sc3A C31 2.704(5) . ?
Sc3A C44 2.784(7) . ?
Sc3A C34 2.804(8) . ?
Ni1P N2P 1.9588(13) . ?
Ni1P N1P 1.9615(12) . ?
Ni1P N4P 1.9615(13) . ?
Ni1P N3P 1.9619(12) . ?
N1P C4P 1.3811(16) . ?
N1P C1P 1.383(2) . ?
C1P C20P 1.3717(18) . ?
C1P C2P 1.4430(18) . ?
N2P C6P 1.3746(17) . ?
N2P C9P 1.387(2) . ?
C2P C3P 1.3478(19) . ?
C2P C21P 1.503(2) . ?
N3P C14P 1.3775(17) . ?
N3P C11P 1.3814(19) . ?
C3P C4P 1.448(2) . ?
C3P C23P 1.5004(19) . ?
N4P C19P 1.376(2) . ?
N4P C16P 1.3781(16) . ?
C4P C5P 1.372(2) . ?
C5P C6P 1.373(2) . ?
C6P C7P 1.450(2) . ?
C7P C8P 1.359(2) . ?
C7P C25P 1.5018(19) . ?
C8P C9P 1.4396(18) . ?
C8P C27P 1.503(2) . ?
C9P C10P 1.3777(19) . ?
C10P C11P 1.3763(19) . ?
C11P C12P 1.4446(18) . ?
C12P C13P 1.357(2) . ?
C12P C29P 1.501(2) . ?
C13P C14P 1.448(2) . ?
C13P C31P 1.5015(19) . ?
C14P C15P 1.372(2) . ?
C15P C16P 1.375(2) . ?
C16P C17P 1.450(2) . ?
C17P C18P 1.3584(19) . ?
C17P C33P 1.4956(19) . ?
C18P C19P 1.4397(18) . ?
C18P C35P 1.506(2) . ?
C19P C20P 1.3762(18) . ?
C21P C22P 1.535(2) . ?
C23P C24P 1.534(3) . ?
C25P C26P 1.543(3) . ?
C27P C28P 1.525(3) . ?
C29P C30P 1.513(3) . ?
C31P C32P 1.540(3) . ?
C33P C34P 1.527(3) . ?
C35P C36P 1.535(2) . ?
Ni1A N2A 1.9587(13) . ?
Ni1A N4A 1.9615(13) . ?
Ni1A N1A 1.9616(12) . ?
Ni1A N3A 1.9620(12) . ?
N1A C4A 1.3810(16) . ?
N1A C1A 1.383(2) . ?
C1A C20A 1.3717(18) . ?
C1A C2A 1.4430(18) . ?
N2A C6A 1.3745(17) . ?
N2A C9A 1.387(2) . ?
C2A C3A 1.348(2) . ?
C2A C21A 1.503(2) . ?
N3A C14A 1.3776(17) . ?
N3A C11A 1.3815(19) . ?
C3A C4A 1.448(2) . ?
C3A C23A 1.5004(19) . ?
N4A C19A 1.377(2) . ?
N4A C16A 1.3782(16) . ?
C4A C5A 1.372(2) . ?
C5A C6A 1.373(2) . ?
C6A C7A 1.450(2) . ?
C7A C8A 1.359(2) . ?
C7A C25A 1.5017(19) . ?
C8A C9A 1.4396(18) . ?
C8A C27A 1.503(2) . ?
C9A C10A 1.3778(19) . ?
C10A C11A 1.3763(19) . ?
C11A C12A 1.4447(18) . ?
C12A C13A 1.357(2) . ?
C12A C29A 1.501(2) . ?
C13A C14A 1.448(2) . ?
C13A C31A 1.5015(19) . ?
C14A C15A 1.372(2) . ?
C15A C16A 1.375(2) . ?
C16A C17A 1.450(2) . ?
C17A C18A 1.358(2) . ?
C17A C33A 1.4956(19) . ?
C18A C19A 1.4398(18) . ?
C18A C35A 1.506(2) . ?
C19A C20A 1.3762(18) . ?
C21A C22A 1.535(2) . ?
C23A C24A 1.534(3) . ?
C25A C26A 1.543(3) . ?
C27A C28A 1.525(3) . ?
C29A C30A 1.513(3) . ?
C31A C32A 1.540(3) . ?
C33A C34A 1.527(3) . ?
C35A C36A 1.535(2) . ?
C1 C6 1.452(6) . ?
C1 C42 1.457(6) . ?
C1 C2 1.485(5) . ?
C2 C41 1.410(5) . ?
C2 C3 1.435(5) . ?
C3 C4 1.439(6) . ?
C3 C69 1.451(5) . ?
C4 C5 1.425(6) . ?
C4 C70 1.440(6) . ?
C5 C6 1.430(6) . ?
C5 C10 1.473(6) . ?
C6 C7 1.429(5) . ?
C7 C48 1.452(6) . ?
C7 C8 1.462(5) . ?
C8 C9 1.422(6) . ?
C8 C49 1.438(5) . ?
C9 C14 1.434(5) . ?
C9 C10 1.436(6) . ?
C10 C11 1.456(6) . ?
C11 C12 1.441(6) . ?
C11 C70 1.447(7) . ?
C12 C13 1.400(6) . ?
C12 C64 1.483(6) . ?
C13 C14 1.426(6) . ?
C13 C17 1.466(6) . ?
C14 C15 1.422(6) . ?
C15 C50 1.424(6) . ?
C15 C16 1.453(5) . ?
C16 C17 1.418(6) . ?
C16 C21 1.439(5) . ?
C17 C18 1.374(6) . ?
C18 C19 1.428(6) . ?
C18 C65 1.454(5) . ?
C19 C20 1.445(5) . ?
C19 C67 1.465(5) . ?
C20 C25 1.440(5) . ?
C20 C21 1.452(5) . ?
C21 C22 1.424(5) . ?
C22 C51 1.433(5) . ?
C22 C23 1.450(5) . ?
C23 C24 1.425(5) . ?
C23 C53 1.443(5) . ?
C24 C29 1.403(6) . ?
C24 C25 1.456(5) . ?
C25 C26 1.441(5) . ?
C26 C67 1.420(5) . ?
C26 C27 1.448(5) . ?
C27 C28 1.376(6) . ?
C27 C60 1.437(5) . ?
C28 C32 1.415(5) . ?
C28 C29 1.468(6) . ?
C29 C30 1.420(5) . ?
C30 C54 1.423(6) . ?
C30 C31 1.442(6) . ?
C31 C32 1.416(6) . ?
C31 C36 1.441(6) . ?
C32 C33 1.444(6) . ?
C33 C34 1.410(5) . ?
C33 C59 1.411(6) . ?
C34 C35 1.408(6) . ?
C34 C56 1.464(6) . ?
C35 C36 1.443(6) . ?
C35 C40 1.465(6) . ?
C36 C37 1.429(6) . ?
C37 C38 1.444(6) . ?
C37 C55 1.445(6) . ?
C38 C39 1.451(6) . ?
C38 C44 1.459(7) . ?
C39 C40 1.392(6) . ?
C39 C42 1.426(6) . ?
C40 C41 1.436(6) . ?
C41 C56 1.452(5) . ?
C42 C43 1.464(5) . ?
C43 C48 1.388(6) . ?
C43 C44 1.411(6) . ?
C44 C45 1.443(5) . ?
C45 C46 1.432(6) . ?
C45 C55 1.467(6) . ?
C46 C52 1.422(5) . ?
C46 C47 1.457(5) . ?
C47 C48 1.435(5) . ?
C47 C49 1.435(6) . ?
C49 C50 1.427(5) . ?
C50 C51 1.449(6) . ?
C51 C52 1.427(5) . ?
C52 C53 1.461(5) . ?
C53 C54 1.403(6) . ?
C54 C55 1.463(5) . ?
C56 C57 1.390(6) . ?
C57 C58 1.417(5) . ?
C57 C69 1.440(6) . ?
C58 C62 1.440(6) . ?
C58 C59 1.451(6) . ?
C59 C60 1.436(5) . ?
C60 C61 1.435(6) . ?
C61 C66 1.396(5) . ?
C61 C62 1.424(5) . ?
C62 C63 1.431(6) . ?
C63 C68 1.447(5) . ?
C63 C64 1.451(6) . ?
C64 C65 1.431(5) . ?
C65 C66 1.460(6) . ?
C66 C67 1.436(5) . ?
C68 C69 1.442(6) . ?
C68 C70 1.450(6) . ?
C4S C9S 1.385(6) . ?
C4S C5S 1.392(6) . ?
C4S C10S 1.539(9) . ?
C5S C6S 1.405(7) . ?
C6S C7S 1.378(6) . ?
C7S C8S 1.392(6) . ?
C8S C9S 1.383(7) . ?
C1S C2S 1.352(10) . ?
C1S C3S 1.420(10) . ?
C2S C3S 1.370(10) 3_756 ?
