#------------------------------------------------------------------------------
#$Date: 2016-02-04 08:49:32 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175789 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/47/4124770.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_4124770
loop_
_publ_author_name
'Wei, Tao'
'Wang, Song'
'Lu, Xing'
'Tan, Yuanzhi'
'Huang, Jing'
'Liu, Fupin'
'Li, Qunxiang'
'Xie, Suyuan'
'Yang, Shangfeng'
_publ_section_title
;
 Entrapping a Group-VB Transition Metal, Vanadium, within an Endohedral
 Metallofullerene: VxSc3-xN@Ih-C80 (x = 1, 2).
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              207
_journal_page_last               214
_journal_paper_doi               10.1021/jacs.5b10115
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C126.5 H54.5 Cl N4 Ni Sc2 V'
_chemical_formula_weight         1865.26
_chemical_name_common            VSc2N@Ih(7)-C80/Ni(OEP)/1.67C6H6/0.33CHCl3
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.233(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   25.273(5)
_cell_length_b                   15.103(5)
_cell_length_c                   19.695(5)
_cell_measurement_temperature    121(2)
_cell_measurement_theta_max      69.4467
_cell_measurement_theta_min      3.4110
_cell_volume                     7486(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      121(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15973
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.592
_diffrn_reflns_theta_min         1.572
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             3806
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.834
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.444
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         7195
_refine_ls_number_restraints     2838
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.1194
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+70.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2844
_refine_ls_wR_factor_ref         0.2980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5729
_reflns_number_total             7195
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b10115_si_002.cif
_cod_data_source_block           sc2vnc80
_cod_depositor_comments
'Adding full bibliography for 4124770--4124771.cif.'
_cod_original_formula_sum        'C126.50 H54.50 Cl N4 Ni Sc2 V'
_cod_database_code               4124770
_shelx_shelxl_version_number     2014/7
_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.
;
_exptl_absorpt_special_details
;
?
;
loop_
_space_group_symop_operation_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_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
C1 C 0.3416(6) 0.2455(14) 0.3527(8) 0.044(2) Uani 0.416(2) 1 d D U P A 1
C2 C 0.3411(8) 0.2454(18) 0.2796(8) 0.043(2) Uani 0.416(2) 1 d D U P A 1
C3 C 0.2934(6) 0.2447(13) 0.2368(10) 0.041(2) Uani 0.416(2) 1 d D U P A 1
C4 C 0.2423(6) 0.2460(12) 0.2634(8) 0.045(2) Uani 0.416(2) 1 d D U P A 1
C5 C 0.2376(8) 0.2447(14) 0.3353(8) 0.042(2) Uani 0.416(2) 1 d D U P A 1
C6 C 0.2913(7) 0.2448(12) 0.3810(10) 0.044(2) Uani 0.416(2) 1 d D U P A 1
C7 C 0.2837(8) 0.2954(15) 0.4429(11) 0.043(2) Uani 0.416(2) 1 d D U P A 1
C8 C 0.3245(6) 0.3469(11) 0.4795(9) 0.042(2) Uani 0.416(2) 1 d D U P A 1
C9 C 0.3754(8) 0.3418(17) 0.4530(15) 0.039(2) Uani 0.416(2) 1 d D U P A 1
C10 C 0.3831(7) 0.2914(13) 0.3888(10) 0.041(2) Uani 0.416(2) 1 d . U P A 1
C11 C 0.4240(7) 0.3417(13) 0.3544(8) 0.037(2) Uani 0.416(2) 1 d D U P A 1
C12 C 0.4227(6) 0.3442(10) 0.2816(8) 0.037(2) Uani 0.416(2) 1 d D U P A 1
C13 C 0.3821(6) 0.2915(12) 0.2457(10) 0.039(2) Uani 0.416(2) 1 d D U P A 1
C14 C 0.3580(7) 0.3267(10) 0.1789(8) 0.040(2) Uani 0.416(2) 1 d D U P A 1
C15 C 0.3036(7) 0.2960(14) 0.1733(10) 0.040(2) Uani 0.416(2) 1 d D U P A 1
C16 C 0.2621(6) 0.3480(10) 0.1385(9) 0.039(2) Uani 0.416(2) 1 d D U P A 1
C17 C 0.2112(10) 0.348(2) 0.166(2) 0.039(2) Uani 0.416(2) 1 d D U P A 1
C18 C 0.2032(7) 0.2965(11) 0.2273(9) 0.040(2) Uani 0.416(2) 1 d D U P A 1
C19 C 0.1627(7) 0.3460(13) 0.2626(9) 0.037(2) Uani 0.416(2) 1 d D U P A 1
C20 C 0.1653(6) 0.3433(10) 0.3337(9) 0.040(2) Uani 0.416(2) 1 d D U P A 1
C21 C 0.2045(6) 0.2938(12) 0.3711(10) 0.042(2) Uani 0.416(2) 1 d D U P A 1
C22 C 0.2290(7) 0.3309(11) 0.4379(9) 0.043(2) Uani 0.416(2) 1 d D U P A 1
C23 C 0.2141(8) 0.4111(12) 0.4660(12) 0.042(2) Uani 0.416(2) 1 d D U P A 1
C24 C 0.2551(7) 0.4565(13) 0.5030(9) 0.039(2) Uani 0.416(2) 1 d D U P A 1
C25 C 0.3092(7) 0.4253(10) 0.5093(8) 0.040(2) Uani 0.416(2) 1 d D U P A 1
C26 C 0.3466(9) 0.5000 0.5132(14) 0.038(3) Uani 0.416(2) 2 d DS TU P A 1
C27 C 0.3948(8) 0.5000 0.4840(11) 0.035(3) Uani 0.416(2) 2 d DS TU P A 1
C28 C 0.4091(7) 0.4199(11) 0.4555(10) 0.038(2) Uani 0.416(2) 1 d D U P A 1
C29 C 0.4389(9) 0.4189(11) 0.3965(10) 0.037(2) Uani 0.416(2) 1 d D U P A 1
C30 C 0.4532(16) 0.5000 0.3678(13) 0.038(3) Uani 0.416(2) 2 d DS TU P A 1
C31 C 0.4565(16) 0.5000 0.2967(12) 0.036(3) Uani 0.416(2) 2 d DS TU P A 1
C32 C 0.4396(6) 0.4243(11) 0.2541(9) 0.034(2) Uani 0.416(2) 1 d D U P A 1
C33 C 0.4118(6) 0.4540(12) 0.1900(9) 0.035(2) Uani 0.416(2) 1 d D U P A 1
C34 C 0.3706(8) 0.4090(10) 0.1510(11) 0.038(2) Uani 0.416(2) 1 d D U P A 1
C35 C 0.3300(7) 0.4556(13) 0.1126(8) 0.038(2) Uani 0.416(2) 1 d D U P A 1
C36 C 0.2771(6) 0.4270(10) 0.1076(8) 0.038(2) Uani 0.416(2) 1 d D U P A 1
C37 C 0.2417(9) 0.5000 0.1058(12) 0.034(3) Uani 0.416(2) 2 d DS TU P A 1
C38 C 0.1925(8) 0.5000 0.1339(10) 0.032(3) Uani 0.416(2) 2 d DS TU P A 1
C39 C 0.1762(7) 0.4227(10) 0.1643(9) 0.036(2) Uani 0.416(2) 1 d D U P A 1
C40 C 0.1493(7) 0.4207(11) 0.2200(10) 0.037(2) Uani 0.416(2) 1 d D U P A 1
C41 C 0.1352(14) 0.5000 0.2494(10) 0.037(3) Uani 0.416(2) 2 d DS TU P A 1
C42 C 0.1336(13) 0.5000 0.3202(11) 0.037(3) Uani 0.416(2) 2 d DS TU P A 1
C43 C 0.1486(6) 0.4222(12) 0.3628(8) 0.034(2) Uani 0.416(2) 1 d D U P A 1
C44 C 0.1716(6) 0.4531(12) 0.4284(9) 0.039(2) Uani 0.416(2) 1 d D U P A 1
C45 C 0.2997(7) 0.2273(16) 0.3243(10) 0.042(2) Uani 0.2922(12) 1 d D U P B -2
C46 C 0.3148(9) 0.2498(16) 0.3970(10) 0.041(2) Uani 0.2922(12) 1 d D U P B -2
C47 C 0.3688(10) 0.2882(18) 0.4099(11) 0.039(3) Uani 0.2922(12) 1 d D U P B -2
C48 C 0.3913(8) 0.2829(14) 0.3429(10) 0.039(2) Uani 0.2922(12) 1 d D U P B -2
C49 C 0.3498(9) 0.246(2) 0.2926(10) 0.041(2) Uani 0.2922(12) 1 d D U P B -2
C50 C 0.3486(8) 0.2738(14) 0.2238(9) 0.040(2) Uani 0.2922(12) 1 d D U P B -2
C51 C 0.2970(8) 0.2816(18) 0.1895(12) 0.038(3) Uani 0.2922(12) 1 d D U P B -2
C52 C 0.2470(9) 0.2663(16) 0.2219(11) 0.040(2) Uani 0.2922(12) 1 d D U P B -2
C53 C 0.2482(7) 0.2433(17) 0.2919(10) 0.043(2) Uani 0.2922(12) 1 d D U P B -2
C54 C 0.2089(8) 0.2776(15) 0.3315(10) 0.043(2) Uani 0.2922(12) 1 d D U P B -2
C55 C 0.2204(9) 0.2982(15) 0.4022(11) 0.041(2) Uani 0.2922(12) 1 d D U P B -2
C56 C 0.2733(8) 0.2873(19) 0.4311(13) 0.042(2) Uani 0.2922(12) 1 d D U P B -2
C57 C 0.2820(8) 0.3533(13) 0.4819(11) 0.042(2) Uani 0.2922(12) 1 d D U P B -2
C58 C 0.3355(9) 0.3833(13) 0.4959(12) 0.038(2) Uani 0.2922(12) 1 d D U P B -2
C59 C 0.3783(11) 0.356(2) 0.4591(19) 0.039(3) Uani 0.2922(12) 1 d D U P B -2
C60 C 0.4201(10) 0.4123(16) 0.4426(12) 0.037(3) Uani 0.2922(12) 1 d D U P B -2
C61 C 0.4431(12) 0.4070(16) 0.3792(10) 0.037(3) Uani 0.2922(12) 1 d D U P B -2
C62 C 0.4301(11) 0.3452(16) 0.3264(10) 0.036(2) Uani 0.2922(12) 1 d D U P B -2
C63 C 0.4312(9) 0.3714(14) 0.2575(10) 0.035(2) Uani 0.2922(12) 1 d D U P B -2
C64 C 0.3911(7) 0.3306(14) 0.2109(9) 0.035(2) Uani 0.2922(12) 1 d D U P B -2
C65 C 0.3773(11) 0.3990(14) 0.1611(16) 0.038(2) Uani 0.2922(12) 1 d D U P B -2
C66 C 0.3270(8) 0.4108(15) 0.1220(12) 0.036(2) Uani 0.2922(12) 1 d D U P B -2
C67 C 0.2869(9) 0.3497(14) 0.1394(11) 0.036(2) Uani 0.2922(12) 1 d D U P B -2
C68 C 0.2330(9) 0.3797(11) 0.1358(11) 0.036(2) Uani 0.2922(12) 1 d D U P B -2
C69 C 0.2070(9) 0.3269(16) 0.1870(12) 0.038(2) Uani 0.2922(12) 1 d D U P B -2
C70 C 0.1671(8) 0.3671(12) 0.2244(10) 0.040(2) Uani 0.2922(12) 1 d D U P B -2
C71 C 0.1700(11) 0.3277(17) 0.2909(12) 0.041(3) Uani 0.2922(12) 1 d D U P B -2
C72 C 0.1524(10) 0.3856(13) 0.3419(11) 0.040(2) Uani 0.2922(12) 1 d D U P B -2
C73 C 0.1824(9) 0.3677(14) 0.4055(10) 0.041(2) Uiso 0.2922(12) 1 d D U P B -2
C74 C 0.1966(9) 0.4327(11) 0.4557(12) 0.042(3) Uiso 0.2922(12) 1 d D U P B -2
C75 C 0.2464(9) 0.4237(14) 0.4941(13) 0.039(3) Uiso 0.2922(12) 1 d D U P B -2
C76 C 0.2790(6) 0.4978(16) 0.5150(9) 0.043(3) Uiso 0.301(5) 1 d D U P B -2
C77 C 0.3337(6) 0.4741(12) 0.5151(14) 0.037(3) Uiso 0.2922(12) 1 d D U P B -2
C78 C 0.3747(7) 0.5333(10) 0.4998(11) 0.039(3) Uiso 0.301(5) 1 d D U P B -2
C79 C 0.4179(7) 0.5036(17) 0.4647(8) 0.041(3) Uiso 0.301(5) 1 d D U P B -2
C80 C 0.4420(10) 0.5478(14) 0.4113(10) 0.042(3) Uiso 0.2922(12) 1 d D U P B -2
C81 C 0.4571(13) 0.4931(15) 0.3570(10) 0.038(3) Uiso 0.2922(12) 1 d D U P B -2
C82 C 0.4550(14) 0.5227(10) 0.2896(9) 0.034(3) Uiso 0.2922(12) 1 d D U P B -2
C83 C 0.4393(9) 0.4622(13) 0.2383(9) 0.037(3) Uiso 0.2922(12) 1 d D U P B -2
C84 C 0.4064(8) 0.4806(10) 0.1759(10) 0.034(3) Uiso 0.2922(12) 1 d D U P B -2
C85 C 0.3928(8) 0.5693(10) 0.1658(11) 0.034(4) Uiso 0.2922(12) 1 d D U P B -2
C86 C 0.3447(9) 0.5776(15) 0.1253(13) 0.030(4) Uiso 0.2922(12) 1 d D U P B -2
C87 C 0.3128(6) 0.5008(19) 0.1059(9) 0.036(2) Uiso 0.2922(12) 1 d D U P B -2
C88 C 0.2579(6) 0.5273(11) 0.1065(12) 0.032(3) Uiso 0.2922(12) 1 d D U P B -2
C89 C 0.2174(7) 0.4700(10) 0.1224(10) 0.035(3) Uiso 0.301(5) 1 d D U P B -2
C90 C 0.1749(7) 0.5083(15) 0.1580(8) 0.037(3) Uiso 0.2922(12) 1 d D U P B -2
C91 C 0.1506(10) 0.4565(14) 0.2092(10) 0.040(3) Uiso 0.2922(12) 1 d D U P B -2
C92 C 0.1348(12) 0.5121(12) 0.2642(9) 0.038(3) Uiso 0.2922(12) 1 d D U P B -2
C93 C 0.1364(12) 0.4761(12) 0.3330(8) 0.037(3) Uiso 0.2922(12) 1 d D U P B -2
C94 C 0.1525(9) 0.5410(13) 0.3852(10) 0.039(3) Uiso 0.2922(12) 1 d D U P B -2
C95 C 0.1851(9) 0.5241(10) 0.4483(10) 0.038(3) Uiso 0.2922(12) 1 d D U P B -2
C96 C 0.2159(12) 0.6044(15) 0.4634(19) 0.043(5) Uiso 0.2922(12) 1 d D U P B -2
C97 C 0.2672(8) 0.5882(15) 0.5013(11) 0.032(4) Uiso 0.2922(12) 1 d D U P B -2
C98 C 0.3048(8) 0.6546(16) 0.4822(14) 0.039(5) Uiso 0.2922(12) 1 d D U P B -2
C99 C 0.3589(8) 0.6220(13) 0.4847(12) 0.037(4) Uiso 0.2922(12) 1 d D U P B -2
C100 C 0.3862(9) 0.6719(18) 0.4356(13) 0.041(5) Uiso 0.2922(12) 1 d D U P B -2
C101 C 0.4262(9) 0.6358(14) 0.3946(12) 0.046(5) Uiso 0.2922(12) 1 d D U P B -2
C102 C 0.4235(15) 0.671(2) 0.3258(12) 0.045(5) Uiso 0.2922(12) 1 d D U P B -2
C103 C 0.4402(10) 0.6102(14) 0.2767(10) 0.037(4) Uiso 0.2922(12) 1 d D U P B -2
C104 C 0.4093(9) 0.6326(14) 0.2147(10) 0.039(4) Uiso 0.2922(12) 1 d D U P B -2
C105 C 0.3742(10) 0.7054(19) 0.2207(12) 0.046(5) Uiso 0.2922(12) 1 d D U P B -2
C106 C 0.3235(8) 0.7146(16) 0.1896(11) 0.038(5) Uiso 0.2922(12) 1 d D U P B -2
C107 C 0.3106(7) 0.6509(14) 0.1410(11) 0.036(4) Uiso 0.2922(12) 1 d D U P B -2
C108 C 0.2566(8) 0.6190(12) 0.1279(12) 0.030(4) Uiso 0.2922(12) 1 d D U P B -2
C109 C 0.2161(14) 0.655(3) 0.161(3) 0.037(5) Uiso 0.2922(12) 1 d D U P B -2
C110 C 0.1752(10) 0.6005(15) 0.1777(12) 0.036(4) Uiso 0.2922(12) 1 d D U P B -2
C111 C 0.1503(11) 0.5985(15) 0.2414(10) 0.038(4) Uiso 0.2922(12) 1 d D U P B -2
C112 C 0.1648(12) 0.6530(18) 0.2959(11) 0.039(5) Uiso 0.2922(12) 1 d D U P B -2
C113 C 0.1634(9) 0.6300(14) 0.3634(11) 0.037(5) Uiso 0.2922(12) 1 d D U P B -2
C114 C 0.2030(9) 0.6701(16) 0.4112(10) 0.036(4) Uiso 0.2922(12) 1 d D U P B -2
C115 C 0.2462(8) 0.7287(17) 0.4003(11) 0.050(5) Uiso 0.2922(12) 1 d D U P B -2
C116 C 0.2996(8) 0.7239(18) 0.4325(12) 0.045(5) Uiso 0.2922(12) 1 d D U P B -2
C117 C 0.3486(9) 0.7322(17) 0.4021(11) 0.038(4) Uiso 0.2922(12) 1 d D U P B -2
C118 C 0.3459(9) 0.759(2) 0.3316(10) 0.052(5) Uiso 0.2922(12) 1 d D U P B -2
C119 C 0.3862(10) 0.7262(18) 0.2912(12) 0.051(5) Uiso 0.301(5) 1 d D U P B -2
C120 C 0.2807(10) 0.746(2) 0.2208(14) 0.040(5) Uiso 0.2922(12) 1 d D U P B -2
C121 C 0.2283(11) 0.7180(18) 0.2145(13) 0.034(4) Uiso 0.2922(12) 1 d . U P B -2
C122 C 0.2034(8) 0.7170(15) 0.2772(12) 0.037(4) Uiso 0.2922(12) 1 d D U P B -2
C123 C 0.2537(12) 0.764(2) 0.3340(13) 0.048(6) Uiso 0.2922(12) 1 d D U P B -2
C124 C 0.2948(9) 0.7702(19) 0.2941(13) 0.045(5) Uiso 0.2922(12) 1 d D U P B -2
N1 N 0.3013(3) 0.5000 0.3065(4) 0.0336(17) Uani 1 2 d S TU P . .
Sc1 Sc 0.2739(4) 0.3757(3) 0.3227(2) 0.125(3) Uani 0.603(10) 1 d . U P B 3
V1 V 0.37214(19) 0.5000 0.2877(3) 0.059(2) Uani 0.386(7) 2 d S TU P B 4
Sc2 Sc 0.3022(3) 0.3854(5) 0.3596(6) 0.111(3) Uani 0.397(10) 1 d . U P B 5
V2 V 0.3146(2) 0.5000 0.2107(2) 0.156(4) Uani 0.614(7) 2 d S TU P B 6
Ni1 Ni 0.48141(4) 0.5000 0.08248(6) 0.0312(3) Uani 1 2 d S TU P . .
N2 N 0.4241(2) 0.5000 0.0086(3) 0.0158(12) Uani 1 2 d S TU P . .
N4 N 0.5363(2) 0.5000 0.1589(3) 0.0164(12) Uani 1 2 d S TU P . .
C125 C 0.39821(18) 0.4279(3) -0.0219(2) 0.0165(10) Uani 1 1 d . U . . .
C126 C 0.40989(19) 0.3409(4) -0.0069(3) 0.0180(10) Uani 1 1 d . U . . .
H126 H 0.3910 0.2975 -0.0323 0.022 Uiso 1 1 calc R U . . .
C127 C 0.44804(19) 0.3137(3) 0.0436(3) 0.0175(10) Uani 1 1 d . U . . .
C128 C 0.4577(2) 0.2222(4) 0.0611(3) 0.0219(11) Uani 1 1 d . U . . .
C129 C 0.4964(2) 0.2223(4) 0.1139(3) 0.0218(11) Uani 1 1 d . U . . .
C130 C 0.51004(19) 0.6859(3) 0.1268(3) 0.0178(10) Uani 1 1 d . U . . .
C131 C 0.54769(19) 0.6590(4) 0.1778(3) 0.0190(10) Uani 1 1 d . U . . .
H131 H 0.5668 0.7024 0.2029 0.023 Uiso 1 1 calc R U . . .
C132 C 0.55866(19) 0.5720(4) 0.1937(3) 0.0180(10) Uani 1 1 d . U . . .
C133 C 0.5946(2) 0.5450(4) 0.2517(3) 0.0218(11) Uani 1 1 d . U . . .
C134 C 0.35556(19) 0.4551(4) -0.0712(3) 0.0192(10) Uani 1 1 d . U . . .
C135 C 0.3169(2) 0.3931(4) -0.1089(3) 0.0240(11) Uani 1 1 d . U . . .
H13A H 0.3358 0.3412 -0.1230 0.029 Uiso 1 1 calc R U . . .
H13B H 0.3009 0.4221 -0.1497 0.029 Uiso 1 1 calc R U . . .
C136 C 0.2730(2) 0.3640(5) -0.0649(3) 0.0365(15) Uani 1 1 d . U . . .
H13C H 0.2882 0.3283 -0.0278 0.055 Uiso 1 1 calc R U . . .
H13D H 0.2469 0.3301 -0.0922 0.055 Uiso 1 1 calc R U . . .
H13E H 0.2565 0.4153 -0.0473 0.055 Uiso 1 1 calc R U . . .
C137 C 0.4278(2) 0.1457(4) 0.0280(3) 0.0286(12) Uani 1 1 d . U . . .
H13F H 0.4483 0.0921 0.0369 0.034 Uiso 1 1 calc R U . . .
H13G H 0.4239 0.1549 -0.0210 0.034 Uiso 1 1 calc R U . . .
C138 C 0.3726(2) 0.1328(5) 0.0529(4) 0.0394(15) Uani 1 1 d . U . . .
H13H H 0.3762 0.1181 0.1005 0.059 Uiso 1 1 calc R U . . .
H13I H 0.3544 0.0857 0.0277 0.059 Uiso 1 1 calc R U . . .
H13J H 0.3525 0.1865 0.0462 0.059 Uiso 1 1 calc R U . . .
C139 C 0.5199(2) 0.1452(4) 0.1542(3) 0.0308(13) Uani 1 1 d . U . . .
H13K H 0.5581 0.1529 0.1615 0.037 Uiso 1 1 calc R U . . .
H13L H 0.5132 0.0914 0.1279 0.037 Uiso 1 1 calc R U . . .
C140 C 0.4977(3) 0.1342(5) 0.2233(4) 0.0433(17) Uani 1 1 d . U . . .
H14A H 0.5055 0.1862 0.2505 0.065 Uiso 1 1 calc R U . . .
H14B H 0.5137 0.0835 0.2463 0.065 Uiso 1 1 calc R U . . .
H14C H 0.4599 0.1261 0.2166 0.065 Uiso 1 1 calc R U . . .
C141 C 0.6216(2) 0.6076(4) 0.3025(3) 0.0291(13) Uani 1 1 d . U . . .
H14D H 0.6371 0.6558 0.2784 0.035 Uiso 1 1 calc R U . . .
H14E H 0.6504 0.5767 0.3286 0.035 Uiso 1 1 calc R U . . .
C142 C 0.5841(3) 0.6461(5) 0.3517(3) 0.0361(15) Uani 1 1 d . U . . .
H14F H 0.5561 0.6782 0.3263 0.054 Uiso 1 1 calc R U . . .
H14G H 0.6035 0.6853 0.3832 0.054 Uiso 1 1 calc R U . . .
H14H H 0.5692 0.5988 0.3764 0.054 Uiso 1 1 calc R U . . .
C8Z C 0.0291(7) 0.3671(12) 0.5655(9) 0.078(3) Uani 0.665(3) 1 d D U P C 1
H149 H 0.0480 0.3720 0.6081 0.094 Uiso 0.665(3) 1 calc R U P C 1
C9Z C 0.0545(8) 0.365(3) 0.5058(9) 0.082(4) Uani 0.665(3) 1 d D U P C 1
H150 H 0.0914 0.3671 0.5088 0.098 Uiso 0.665(3) 1 calc R U P C 1
C7Z C 0.0266(7) 0.3611(12) 0.4419(9) 0.078(4) Uani 0.665(3) 1 d D U P C 1
H151 H 0.0450 0.3541 0.4034 0.093 Uiso 0.665(3) 1 calc R U P C 1
Cl1 Cl 0.0013(8) 0.3711(12) 0.5980(8) 0.079(4) Uani 0.1674(14) 1 d . U P D -2
Cl2 Cl 0.0598(10) 0.3694(19) 0.4818(12) 0.083(4) Uani 0.1674(14) 1 d . U P D -2
Cl3 Cl -0.0579(11) 0.378(2) 0.4691(15) 0.099(7) Uani 0.1674(14) 1 d . U P D -2
C2L C -0.001(5) 0.406(4) 0.509(5) 0.079(4) Uani 0.1674(14) 1 d . U P D -2
H2L H 0.0000 0.4708 0.5088 0.095 Uiso 0.1674(14) 1 calc R U P D -2
C4Z C 0.3079(6) 0.009(2) 0.2169(6) 0.036(3) Uani 0.438(2) 1 d . U P E -1
H143 H 0.2964 0.0115 0.1707 0.044 Uiso 0.438(2) 1 calc R U P E -1
C6Z C 0.3609(5) 0.008(2) 0.2382(7) 0.038(3) Uani 0.438(2) 1 d . U P E -1
H144 H 0.3855 0.0063 0.2060 0.046 Uiso 0.438(2) 1 calc R U P E -1
C5Z C 0.3787(6) 0.0107(18) 0.3076(8) 0.044(3) Uani 0.438(2) 1 d . U P E -1
H145 H 0.4137 0.0260 0.3212 0.053 Uiso 0.438(2) 1 calc R U P E -1
C1Z C 0.3425(6) -0.0110(19) 0.3585(8) 0.042(3) Uani 0.438(2) 1 d . U P E -1
H146 H 0.3535 -0.0321 0.4019 0.050 Uiso 0.438(2) 1 calc R U P E -1
C2Z C 0.2882(5) 0.004(5) 0.3341(6) 0.042(3) Uani 0.438(2) 1 d . U P E -1
H147 H 0.2636 0.0116 0.3659 0.051 Uiso 0.438(2) 1 calc R U P E -1
C3Z C 0.2709(5) 0.007(3) 0.2669(6) 0.039(3) Uani 0.438(2) 1 d . U P E -1
H148 H 0.2346 0.0078 0.2535 0.047 Uiso 0.438(2) 1 calc R U P E -1
Cl4 Cl 0.2511(9) -0.010(3) 0.2989(12) 0.040(5) Uiso 0.062(2) 1 d . U P F -2
Cl5 Cl 0.3365(15) 0.027(2) 0.2174(17) 0.049(6) Uiso 0.062(2) 1 d . U P F -2
Cl6 Cl 0.3607(12) 0.016(3) 0.3452(17) 0.046(6) Uiso 0.062(2) 1 d . U P F -2
C1L C 0.320(4) -0.017(7) 0.286(5) 0.041(3) Uiso 0.062(2) 1 d . U P F -2
H1L H 0.3271 -0.0804 0.2808 0.049 Uiso 0.062(2) 1 calc R U P F -2
N3 N 0.48022(16) 0.6302(3) 0.0839(2) 0.0158(8) Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
V V 0.3005 0.5294 '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
C6 C1 C2 117.5(17) . .
C6 C1 C10 117.2(16) . .
C2 C1 C10 116.6(17) . .
C3 C2 C1 121.9(18) . .
C3 C2 C13 109.6(15) . .
C1 C2 C13 120.9(17) . .
C2 C3 C4 122.1(17) . .
C2 C3 C15 106.9(14) . .
C4 C3 C15 121.3(17) . .
C18 C4 C5 113.1(16) . .
C18 C4 C3 116.2(16) . .
C5 C4 C3 121.3(17) . .
C4 C5 C21 128.0(19) . .
C4 C5 C6 115.0(16) . .
C21 C5 C6 104.1(14) . .
C1 C6 C7 120.6(17) . .
C1 C6 C5 122.1(16) . .
C7 C6 C5 107.8(14) . .
C8 C7 C6 123.9(18) . .
C8 C7 C22 117.6(18) . .
C6 C7 C22 109.2(15) . .
C25 C8 C9 119.5(16) . .
C25 C8 C7 117.2(17) . .
C9 C8 C7 114.6(17) . .
C8 C9 C10 121.5(18) . .
C8 C9 C28 119.1(18) . .
C10 C9 C28 108.6(17) . .
C11 C10 C1 122.7(16) . .
C11 C10 C9 105.8(16) . .
C1 C10 C9 122.1(17) . .
C12 C11 C10 120.9(16) . .
C12 C11 C29 121.9(16) . .
C10 C11 C29 107.5(15) . .
C11 C12 C13 115.4(16) . .
C11 C12 C32 115.4(14) . .
C13 C12 C32 121.0(15) . .
C12 C13 C2 123.2(17) . .
C12 C13 C14 116.9(16) . .
C2 C13 C14 108.8(13) . .
C15 C14 C34 120.1(16) . .
C15 C14 C13 105.1(14) . .
C34 C14 C13 124.6(15) . .
C16 C15 C14 120.6(17) . .
C16 C15 C3 120.3(16) . .
C14 C15 C3 109.5(14) . .
C15 C16 C17 118(2) . .
C15 C16 C36 117.3(15) . .
C17 C16 C36 116.3(18) . .
C16 C17 C18 120(3) . .
C16 C17 C39 125(2) . .
C18 C17 C39 107.5(17) . .
C4 C18 C17 124.6(18) . .
C4 C18 C19 121.5(16) . .
C17 C18 C19 105.6(16) . .
C20 C19 C40 126.8(16) . .
C20 C19 C18 118.8(17) . .
C40 C19 C18 105.0(14) . .
C19 C20 C21 120.6(18) . .
C19 C20 C43 113.4(14) . .
C21 C20 C43 117.7(16) . .
C20 C21 C5 117.4(18) . .
C20 C21 C22 118.4(16) . .
C5 C21 C22 115.6(14) . .
C23 C22 C21 124.3(16) . .
C23 C22 C7 124.9(16) . .
C21 C22 C7 103.2(14) . .
C22 C23 C24 114.8(17) . .
C22 C23 C44 113.9(16) . .
C24 C23 C44 123.5(17) . .
C23 C24 C24 119.5(11) . 6_565
C23 C24 C25 122.6(17) . .
C24 C24 C25 109.1(10) 6_565 .
C8 C25 C26 118.2(15) . .
C8 C25 C24 122.7(16) . .
C26 C25 C24 110.8(14) . .
C27 C26 C25 124.1(11) . 6_565
C27 C26 C25 124.1(11) . .
C25 C26 C25 100.3(18) 6_565 .
C26 C27 C28 115.8(12) . 6_565
C26 C27 C28 115.8(12) . .
C28 C27 C28 120(2) 6_565 .
C27 C28 C29 120.5(17) . .
C27 C28 C9 123.0(16) . .
C29 C28 C9 108.2(15) . .
C28 C29 C30 119.1(19) . .
C28 C29 C11 109.9(14) . .
C30 C29 C11 121.9(16) . .
C29 C30 C29 121(2) 6_565 .
C29 C30 C31 116.0(15) 6_565 .
C29 C30 C31 116.0(15) . .
C32 C31 C32 103(2) 6_565 .
C32 C31 C30 122.0(17) 6_565 .
C32 C31 C30 122.0(17) . .
C31 C32 C33 110.4(15) . .
C31 C32 C12 122.3(15) . .
C33 C32 C12 117.4(15) . .
C32 C33 C33 108.0(9) . 6_565
C32 C33 C34 126.6(16) . .
C33 C33 C34 118.8(10) 6_565 .
C14 C34 C35 118.1(17) . .
C14 C34 C33 113.3(15) . .
C35 C34 C33 121.2(15) . .
C35 C35 C36 108.0(10) 6_565 .
C35 C35 C34 120.0(11) 6_565 .
C36 C35 C34 121.9(17) . .
C35 C36 C37 111.0(15) . .
C35 C36 C16 121.6(15) . .
C37 C36 C16 118.4(14) . .
C36 C37 C36 102.1(18) 6_565 .
C36 C37 C38 124.7(10) 6_565 .
C36 C37 C38 124.7(10) . .
C37 C38 C39 118.4(12) . 6_565
C37 C38 C39 118.4(12) . .
C39 C38 C39 114(2) 6_565 .
C40 C39 C17 109.1(17) . .
C40 C39 C38 124.2(17) . .
C17 C39 C38 117.4(17) . .
C39 C40 C19 112.8(14) . .
C39 C40 C41 119.3(18) . .
C19 C40 C41 119.4(16) . .
C42 C41 C40 116.6(14) . 6_565
C42 C41 C40 116.6(13) . .
C40 C41 C40 119(2) 6_565 .
C43 C42 C43 105.7(19) . 6_565
C43 C42 C41 122.6(13) . .
C43 C42 C41 122.6(13) 6_565 .
C42 C43 C20 121.0(14) . .
C42 C43 C44 108.3(14) . .
C20 C43 C44 121.9(16) . .
C44 C44 C23 117.0(11) 6_565 .
C44 C44 C43 108.9(10) 6_565 .
C23 C44 C43 123.5(16) . .
C53 C45 C46 122.5(19) . .
C53 C45 C49 124.1(19) . .
C46 C45 C49 102.0(15) . .
C56 C46 C47 118.3(19) . .
C56 C46 C45 114.4(19) . .
C47 C46 C45 113.8(17) . .
C59 C47 C46 119.7(19) . .
C59 C47 C48 126(2) . .
C46 C47 C48 104.3(17) . .
C62 C48 C49 123.9(19) . .
C62 C48 C47 119.8(19) . .
C49 C48 C47 108.0(16) . .
C50 C49 C48 118.6(19) . .
C50 C49 C45 120.8(18) . .
C48 C49 C45 111.5(16) . .
C51 C50 C64 123.0(18) . .
C51 C50 C49 114.8(18) . .
C64 C50 C49 113.7(18) . .
C67 C51 C50 119(2) . .
C67 C51 C52 107.5(16) . .
C50 C51 C52 124.4(19) . .
C53 C52 C51 121(2) . .
C53 C52 C69 124(2) . .
C51 C52 C69 106.0(16) . .
C45 C53 C52 114.6(19) . .
C45 C53 C54 118.5(18) . .
C52 C53 C54 119.4(18) . .
C71 C54 C55 119.9(18) . .
C71 C54 C53 111.6(19) . .
C55 C54 C53 121.7(19) . .
C73 C55 C54 97.2(16) . .
C73 C55 C56 133(2) . .
C54 C55 C56 118(2) . .
C55 C56 C46 125(2) . .
C55 C56 C57 106.5(19) . .
C46 C56 C57 122.8(19) . .
C75 C57 C58 109.4(17) . .
C75 C57 C56 126(2) . .
C58 C57 C56 116.4(19) . .
C77 C58 C57 107.6(17) . .
C77 C58 C59 117(2) . .
C57 C58 C59 124.2(19) . .
C47 C59 C60 111(2) . .
C47 C59 C58 118.1(19) . .
C60 C59 C58 124(2) . .
C61 C60 C59 123(2) . .
C61 C60 C79 110.2(17) . .
C59 C60 C79 116.9(19) . .
C81 C61 C60 110.5(17) . .
C81 C61 C62 115.1(18) . .
C60 C61 C62 126(2) . .
C63 C62 C48 118.7(19) . .
C63 C62 C61 119.8(18) . .
C48 C62 C61 112.9(19) . .
C62 C63 C64 114.5(18) . .
C62 C63 C83 122.2(18) . .
C64 C63 C83 110.4(16) . .
C50 C64 C63 130.2(18) . .
C50 C64 C65 114.6(17) . .
C63 C64 C65 103.7(17) . .
C66 C65 C64 126.8(19) . .
C66 C65 C84 114.2(17) . .
C64 C65 C84 112.7(16) . .
C67 C66 C87 119.6(19) . .
C67 C66 C65 114(2) . .
C87 C66 C65 115.3(16) . .
C66 C67 C68 118.3(19) . .
C66 C67 C51 123(2) . .
C68 C67 C51 111.8(17) . .
C67 C68 C89 124(2) . .
C67 C68 C69 105.9(15) . .
C89 C68 C69 120(2) . .
C70 C69 C68 120(2) . .
C70 C69 C52 120.2(19) . .
C68 C69 C52 108.7(15) . .
C71 C70 C69 108.3(18) . .
C71 C70 C91 124.8(18) . .
C69 C70 C91 119.5(18) . .
C70 C71 C54 135(2) . .
C70 C71 C72 113.2(19) . .
C54 C71 C72 100.0(17) . .
C93 C72 C73 114.1(19) . .
C93 C72 C71 126.9(19) . .
C73 C72 C71 109.0(17) . .
C55 C73 C72 113.9(16) . .
C55 C73 C74 114.3(18) . .
C72 C73 C74 124(2) . .
C95 C74 C75 108.2(18) . .
C95 C74 C73 124.6(19) . .
C75 C74 C73 117.6(17) . .
C57 C75 C76 106.0(17) . .
C57 C75 C74 121.6(18) . .
C76 C75 C74 122.7(18) . .
C75 C76 C77 109.7(17) . .
C75 C76 C97 126.5(17) . .
C77 C76 C97 115.4(18) . .
C58 C77 C76 107.2(17) . .
C58 C77 C78 120.5(16) . .
C76 C77 C78 124.5(17) . .
C79 C78 C99 114.3(18) . .
C79 C78 C77 120.9(16) . .
C99 C78 C77 116.1(17) . .
C80 C79 C78 128(2) . .
C80 C79 C60 101.1(16) . .
C78 C79 C60 120.0(17) . .
C81 C80 C79 116.2(17) . .
C81 C80 C101 117.3(19) . .
C79 C80 C101 119(2) . .
C61 C81 C80 102.0(16) . .
C61 C81 C82 126.5(19) . .
C80 C81 C82 122(2) . .
C103 C82 C83 115.8(19) . .
C103 C82 C81 117.7(19) . .
C83 C82 C81 117.6(18) . .
C82 C83 C63 118.1(16) . .
C82 C83 C84 126.5(18) . .
C63 C83 C84 108.7(14) . .
C85 C84 C83 114.9(17) . .
C85 C84 C65 132.3(18) . .
C83 C84 C65 104.4(14) . .
C104 C85 C84 120.4(19) . .
C104 C85 C86 121.6(18) . .
C84 C85 C86 111.1(16) . .
C85 C86 C107 117(2) . .
C85 C86 C87 121.0(16) . .
C107 C86 C87 109.8(18) . .
C66 C87 C86 125.4(15) . .
C66 C87 C88 118.8(19) . .
C86 C87 C88 106.8(19) . .
C89 C88 C108 119.4(16) . .
C89 C88 C87 123.6(18) . .
C108 C88 C87 108.3(18) . .
C88 C89 C68 115.8(18) . .
C88 C89 C90 116.8(14) . .
C68 C89 C90 119.3(18) . .
C91 C90 C110 109.0(16) . .
C91 C90 C89 119.8(19) . .
C110 C90 C89 121.6(16) . .
C90 C91 C92 111.5(17) . .
C90 C91 C70 121.1(18) . .
C92 C91 C70 118.7(18) . .
C111 C92 C91 100.9(16) . .
C111 C92 C93 129.8(18) . .
C91 C92 C93 119.4(18) . .
C72 C93 C94 120.0(19) . .
C72 C93 C92 116.9(17) . .
C94 C93 C92 113.0(17) . .
C113 C94 C95 107.9(16) . .
C113 C94 C93 117.8(17) . .
C95 C94 C93 126.1(18) . .
C94 C95 C74 110.8(16) . .
C94 C95 C96 106.3(16) . .
C74 C95 C96 134(2) . .
C114 C96 C95 110.1(18) . .
C114 C96 C97 128(2) . .
C95 C96 C97 113.6(19) . .
C76 C97 C98 125.5(19) . .
C76 C97 C96 114.9(17) . .
C98 C97 C96 108.9(19) . .
C99 C98 C116 107.4(16) . .
C99 C98 C97 113.2(19) . .
C116 C98 C97 131(2) . .
C98 C99 C100 107.8(17) . .
C98 C99 C78 125.0(19) . .
C100 C99 C78 119(2) . .
C99 C100 C117 107.6(16) . .
C99 C100 C101 125(2) . .
C117 C100 C101 117(2) . .
C80 C101 C100 114.7(19) . .
C80 C101 C102 123(2) . .
C100 C101 C102 114(2) . .
C119 C102 C103 106(2) . .
C119 C102 C101 131(2) . .
C103 C102 C101 114(2) . .
C82 C103 C104 120(2) . .
C82 C103 C102 126(2) . .
C104 C103 C102 104.7(18) . .
C85 C104 C105 115.9(17) . .
C85 C104 C103 122.3(19) . .
C105 C104 C103 114.1(16) . .
C106 C105 C104 127(2) . .
C106 C105 C119 121(2) . .
C104 C105 C119 99.9(18) . .
C105 C106 C107 113.1(19) . .
C105 C106 C120 125(2) . .
C107 C106 C120 114(2) . .
C108 C107 C86 106.1(16) . .
C108 C107 C106 121.2(17) . .
C86 C107 C106 124.9(19) . .
C107 C108 C88 109.0(16) . .
C107 C108 C109 121(2) . .
C88 C108 C109 123(2) . .
C110 C109 C108 119(3) . .
C110 C109 C121 110(3) . .
C108 C109 C121 119(3) . .
C111 C110 C109 127(3) . .
C111 C110 C90 102.6(16) . .
C109 C110 C90 120(2) . .
C92 C111 C110 116.0(18) . .
C92 C111 C112 110.9(17) . .
C110 C111 C112 124(2) . .
C122 C112 C111 109.8(19) . .
C122 C112 C113 120(2) . .
C111 C112 C113 125.0(19) . .
C112 C113 C94 122.9(19) . .
C112 C113 C114 116(2) . .
C94 C113 C114 109.7(17) . .
C115 C114 C113 131(2) . .
C115 C114 C96 113.8(18) . .
C113 C114 C96 105.9(18) . .
C114 C115 C123 122(2) . .
C114 C115 C116 126.7(19) . .
C123 C115 C116 102.8(19) . .
C115 C116 C117 129(2) . .
C115 C116 C98 111.3(19) . .
C117 C116 C98 108.7(17) . .
C118 C117 C116 117.3(19) . .
C118 C117 C100 126(2) . .
C116 C117 C100 108.4(16) . .
C119 C118 C124 114(2) . .
C119 C118 C117 117(2) . .
C124 C118 C117 119(2) . .
C102 C119 C118 115(2) . .
C102 C119 C105 115(2) . .
C118 C119 C105 121(2) . .
C121 C120 C106 130(3) . .
C121 C120 C124 108(2) . .
C106 C120 C124 113(2) . .
C120 C121 C122 115(2) . .
C120 C121 C109 114(2) . .
C122 C121 C109 123(3) . .
C112 C122 C121 126(2) . .
C112 C122 C123 124.8(19) . .
C121 C122 C123 101.2(17) . .
C115 C123 C124 136(3) . .
C115 C123 C122 106(2) . .
C124 C123 C122 102(2) . .
C118 C124 C123 113(2) . .
C118 C124 C120 126(2) . .
C123 C124 C120 114(2) . .
Sc2 N1 Sc2 117.7(8) . 6_565
Sc1 N1 Sc1 134.4(6) . 6_565
N1 Sc2 Sc2 31.1(4) . 6_565
N4 Ni1 N2 177.6(2) . .
N4 Ni1 N3 89.97(12) . 6_565
N2 Ni1 N3 89.98(12) . 6_565
N4 Ni1 N3 89.96(12) . .
N2 Ni1 N3 89.98(12) . .
N3 Ni1 N3 177.5(2) 6_565 .
C125 N2 C125 104.4(6) . 6_565
C125 N2 Ni1 127.8(3) . .
C125 N2 Ni1 127.8(3) 6_565 .
C132 N4 C132 104.1(6) . 6_565
C132 N4 Ni1 127.9(3) . .
C132 N4 Ni1 127.9(3) 6_565 .
C126 C125 N2 125.4(5) . .
C126 C125 C134 123.4(5) . .
N2 C125 C134 111.3(5) . .
C125 C126 C127 124.1(5) . .
N3 C127 C126 124.7(5) 6_565 .
N3 C127 C128 112.0(4) 6_565 .
C126 C127 C128 123.3(5) . .
C129 C128 C127 106.0(5) . .
C129 C128 C137 129.3(5) . .
C127 C128 C137 124.6(5) . .
C128 C129 C130 106.3(5) . 6_565
C128 C129 C139 128.7(5) . .
C130 C129 C139 125.0(5) 6_565 .
N3 C130 C131 124.9(5) . .
N3 C130 C129 111.8(4) . 6_565
C131 C130 C129 123.3(5) . 6_565
C132 C131 C130 124.1(5) . .
C131 C132 N4 125.1(5) . .
C131 C132 C133 123.3(5) . .
N4 C132 C133 111.6(5) . .
C133 C133 C132 106.4(3) 6_565 .
C133 C133 C141 129.2(3) 6_565 .
C132 C133 C141 124.3(5) . .
C134 C134 C125 106.5(3) 6_565 .
C134 C134 C135 128.7(3) 6_565 .
C125 C134 C135 124.6(5) . .
C134 C135 C136 111.8(4) . .
C128 C137 C138 113.4(5) . .
C129 C139 C140 113.3(5) . .
C133 C141 C142 113.0(5) . .
C9Z C8Z C7Z 116.5(15) . 2_556
C8Z C9Z C7Z 122.2(18) . .
C9Z C7Z C8Z 120.8(15) . 2_556
Cl3 C2L Cl1 110(6) . .
Cl3 C2L Cl2 122(5) . .
Cl1 C2L Cl2 104(5) . .
C6Z C4Z C3Z 118.4(11) . .
C4Z C6Z C5Z 121.3(12) . .
C1Z C5Z C6Z 120.1(13) . .
C2Z C1Z C5Z 112.1(18) . .
C3Z C2Z C1Z 123.3(14) . .
C4Z C3Z C2Z 120.1(12) . .
Cl4 C1L Cl5 116(6) . .
Cl4 C1L Cl6 117(6) . .
Cl5 C1L Cl6 107(6) . .
C130 N3 C127 104.0(4) . 6_565
C130 N3 Ni1 128.0(3) . .
C127 N3 Ni1 128.0(3) 6_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.435(10) .
C1 C2 1.439(10) .
C1 C10 1.40(3) .
C2 C3 1.41(3) .
C2 C13 1.46(3) .
C3 C4 1.436(10) .
C3 C15 1.51(3) .
C4 C18 1.391(11) .
C4 C5 1.433(10) .
C5 C21 1.36(3) .
C5 C6 1.56(3) .
C6 C7 1.47(3) .
C7 C8 1.433(11) .
C7 C22 1.48(3) .
C8 C25 1.393(11) .
C8 C9 1.434(11) .
C9 C10 1.50(3) .
C9 C28 1.45(3) .
C10 C11 1.49(3) .
C11 C12 1.432(10) .
C11 C29 1.46(3) .
C12 C13 1.433(10) .
C12 C32 1.408(11) .
C13 C14 1.50(2) .
C14 C15 1.45(3) .
C14 C34 1.408(11) .
C15 C16 1.433(10) .
C16 C17 1.437(10) .
C16 C36 1.406(11) .
C17 C18 1.47(4) .
C17 C39 1.43(3) .
C18 C19 1.49(3) .
C19 C20 1.397(11) .
C19 C40 1.43(3) .
C20 C21 1.397(11) .
C20 C43 1.403(12) .
C21 C22 1.51(2) .
C22 C23 1.396(11) .
C23 C24 1.392(11) .
C23 C44 1.400(12) .
C24 C24 1.31(4) 6_565
C24 C25 1.44(2) .
C25 C26 1.47(2) .
C26 C27 1.393(11) .
C26 C25 1.47(2) 6_565
C27 C28 1.395(11) 6_565
C27 C28 1.395(11) .
C28 C29 1.44(2) .
C29 C30 1.409(11) .
C30 C29 1.409(11) 6_565
C30 C31 1.411(11) .
C31 C32 1.46(2) 6_565
C31 C32 1.46(2) .
C32 C33 1.46(2) .
C33 C33 1.39(4) 6_565
C33 C34 1.412(10) .
C34 C35 1.406(10) .
C35 C35 1.34(4) 6_565
C35 C36 1.40(2) .
C36 C37 1.42(2) .
C37 C36 1.42(2) 6_565
C37 C38 1.406(11) .
C38 C39 1.392(12) 6_565
C38 C39 1.392(12) .
C39 C40 1.34(3) .
C40 C41 1.392(12) .
C41 C42 1.398(13) .
C41 C40 1.392(12) 6_565
C42 C43 1.47(2) .
C42 C43 1.47(2) 6_565
C43 C44 1.44(2) .
C44 C44 1.42(4) 6_565
C45 C53 1.418(10) .
C45 C46 1.487(13) .
C45 C49 1.488(13) .
C46 C56 1.414(10) .
C46 C47 1.484(13) .
C47 C59 1.416(11) .
C47 C48 1.486(13) .
C48 C62 1.418(10) .
C48 C49 1.485(13) .
C49 C50 1.416(10) .
C50 C51 1.417(10) .
C50 C64 1.415(10) .
C51 C67 1.433(13) .
C51 C52 1.485(13) .
C52 C53 1.420(10) .
C52 C69 1.485(13) .
C53 C54 1.415(10) .
C54 C71 1.427(13) .
C54 C55 1.430(13) .
C55 C73 1.428(13) .
C55 C56 1.413(10) .
C56 C57 1.415(10) .
C57 C75 1.427(13) .
C57 C58 1.429(13) .
C58 C77 1.425(13) .
C58 C59 1.417(10) .
C59 C60 1.416(11) .
C60 C61 1.427(13) .
C60 C79 1.449(13) .
C61 C81 1.425(13) .
C61 C62 1.414(10) .
C62 C63 1.416(10) .
C63 C64 1.443(13) .
C63 C83 1.443(13) .
C64 C65 1.445(13) .
C65 C66 1.437(13) .
C65 C84 1.452(12) .
C66 C67 1.436(13) .
C66 C87 1.434(13) .
C67 C68 1.432(13) .
C68 C89 1.437(12) .
C68 C69 1.485(13) .
C69 C70 1.436(13) .
C70 C71 1.434(12) .
C70 C91 1.438(12) .
C71 C72 1.432(13) .
C72 C93 1.432(13) .
C72 C73 1.430(13) .
C73 C74 1.417(11) .
C74 C95 1.416(11) .
C74 C75 1.415(11) .
C75 C76 1.427(13) .
C76 C77 1.427(13) .
C76 C97 1.419(12) .
C77 C78 1.421(11) .
C78 C79 1.418(11) .
C78 C99 1.421(11) .
C79 C80 1.428(13) .
C80 C81 1.430(13) .
C80 C101 1.418(12) .
C81 C82 1.398(12) .
C82 C103 1.391(12) .
C82 C83 1.393(12) .
C83 C84 1.446(12) .
C84 C85 1.393(12) .
C85 C104 1.394(12) .
C85 C86 1.396(12) .
C86 C107 1.454(14) .
C86 C87 1.445(13) .
C87 C88 1.446(12) .
C88 C89 1.397(12) .
C88 C108 1.448(13) .
C89 C90 1.456(14) .
C90 C91 1.454(13) .
C90 C110 1.446(13) .
C91 C92 1.455(13) .
C92 C111 1.446(13) .
C92 C93 1.457(14) .
C93 C94 1.451(14) .
C94 C113 1.445(13) .
C94 C95 1.450(13) .
C95 C96 1.456(13) .
C96 C114 1.446(13) .
C96 C97 1.455(14) .
C97 C98 1.455(14) .
C98 C99 1.449(13) .
C98 C116 1.431(14) .
C99 C100 1.450(13) .
C100 C117 1.431(14) .
C100 C101 1.455(14) .
C101 C102 1.453(14) .
C102 C119 1.39(4) .
C102 C103 1.429(14) .
C103 C104 1.428(14) .
C104 C105 1.426(14) .
C105 C106 1.375(14) .
C105 C119 1.429(14) .
C106 C107 1.375(14) .
C106 C120 1.377(14) .
C107 C108 1.447(13) .
C108 C109 1.378(15) .
C109 C110 1.378(15) .
C109 C121 1.43(6) .
C110 C111 1.454(13) .
C111 C112 1.376(14) .
C112 C122 1.444(13) .
C112 C113 1.378(14) .
C113 C114 1.443(13) .
C114 C115 1.436(13) .
C115 C123 1.438(13) .
C115 C116 1.439(13) .
C116 C117 1.430(14) .
C117 C118 1.442(13) .
C118 C119 1.437(13) .
C118 C124 1.437(13) .
C120 C121 1.38(4) .
C120 C124 1.50(4) .
C121 C122 1.44(3) .
C122 C123 1.76(4) .
C123 C124 1.36(4) .
N1 V1 1.862(9) .
N1 V2 1.946(9) .
N1 Sc2 2.022(7) .
N1 Sc2 2.022(7) 6_565
N1 Sc1 2.036(5) .
N1 Sc1 2.036(5) 6_565
Sc2 Sc2 3.462(16) 6_565
Ni1 N4 1.951(6) .
Ni1 N2 1.958(6) .
Ni1 N3 1.967(4) 6_565
Ni1 N3 1.967(4) .
N2 C125 1.379(6) .
N2 C125 1.379(6) 6_565
N4 C132 1.380(6) .
N4 C132 1.380(6) 6_565
C125 C126 1.373(7) .
C125 C134 1.444(7) .
C126 C127 1.383(7) .
C127 N3 1.376(6) 6_565
C127 C128 1.440(7) .
C128 C129 1.359(7) .
C128 C137 1.498(8) .
C129 C130 1.445(7) 6_565
C129 C139 1.503(8) .
C130 N3 1.369(6) .
C130 C131 1.380(7) .
C130 C129 1.445(7) 6_565
C131 C132 1.373(8) .
C132 C133 1.450(7) .
C133 C133 1.359(11) 6_565
C133 C141 1.497(7) .
C134 C134 1.355(11) 6_565
C134 C135 1.501(7) .
C135 C136 1.533(8) .
C137 C138 1.534(8) .
C139 C140 1.528(10) .
C141 C142 1.530(9) .
C8Z C9Z 1.390(8) .
C8Z C7Z 1.40(2) 2_556
C9Z C7Z 1.386(9) .
C7Z C8Z 1.40(2) 2_556
Cl1 C2L 1.83(9) .
Cl2 C2L 1.76(11) .
Cl3 C2L 1.62(13) .
C4Z C6Z 1.365(18) .
C4Z C3Z 1.421(19) .
C6Z C5Z 1.400(19) .
C5Z C1Z 1.45(2) .
C1Z C2Z 1.43(2) .
C2Z C3Z 1.357(17) .
Cl4 C1L 1.79(10) .
Cl5 C1L 1.59(10) .
Cl6 C1L 1.57(10) .
N3 C127 1.376(6) 6_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 0(4) . .
C10 C1 C2 C3 -147(2) . .
C6 C1 C2 C13 147(2) . .
C10 C1 C2 C13 0(3) . .
C1 C2 C3 C4 1(4) . .
C13 C2 C3 C4 -148.6(18) . .
C1 C2 C3 C15 148(2) . .
C13 C2 C3 C15 -2(2) . .
C2 C3 C4 C18 142(2) . .
C15 C3 C4 C18 0(3) . .
C2 C3 C4 C5 -2(3) . .
C15 C3 C4 C5 -144(2) . .
C18 C4 C5 C21 -8(3) . .
C3 C4 C5 C21 137(2) . .
C18 C4 C5 C6 -143.4(17) . .
C3 C4 C5 C6 2(3) . .
C2 C1 C6 C7 -143(2) . .
C10 C1 C6 C7 4(3) . .
C2 C1 C6 C5 -1(3) . .
C10 C1 C6 C5 146.1(18) . .
C4 C5 C6 C1 0(3) . .
C21 C5 C6 C1 -145.3(18) . .
C4 C5 C6 C7 145.9(19) . .
C21 C5 C6 C7 1(2) . .
C1 C6 C7 C8 -1(3) . .
C5 C6 C7 C8 -148(2) . .
C1 C6 C7 C22 144.4(17) . .
C5 C6 C7 C22 -3(2) . .
C6 C7 C8 C25 145(2) . .
C22 C7 C8 C25 2(3) . .
C6 C7 C8 C9 -3(3) . .
C22 C7 C8 C9 -146(2) . .
C25 C8 C9 C10 -143(2) . .
C7 C8 C9 C10 4(4) . .
C25 C8 C9 C28 -2(4) . .
C7 C8 C9 C28 145(2) . .
C6 C1 C10 C11 -144.3(18) . .
C2 C1 C10 C11 3(3) . .
C6 C1 C10 C9 -3(3) . .
C2 C1 C10 C9 144(2) . .
C8 C9 C10 C11 146(2) . .
C28 C9 C10 C11 2(3) . .
C8 C9 C10 C1 -2(4) . .
C28 C9 C10 C1 -145.5(19) . .
C1 C10 C11 C12 -1(3) . .
C9 C10 C11 C12 -147.5(19) . .
C1 C10 C11 C29 146.0(18) . .
C9 C10 C11 C29 -1(2) . .
C10 C11 C12 C13 -4(2) . .
C29 C11 C12 C13 -145.5(17) . .
C10 C11 C12 C32 145.3(17) . .
C29 C11 C12 C32 3(2) . .
C11 C12 C13 C2 6(3) . .
C32 C12 C13 C2 -141(2) . .
C11 C12 C13 C14 145.8(15) . .
C32 C12 C13 C14 -1(2) . .
C3 C2 C13 C12 145.7(18) . .
C1 C2 C13 C12 -5(3) . .
C3 C2 C13 C14 3(2) . .
C1 C2 C13 C14 -147(2) . .
C12 C13 C14 C15 -148.1(15) . .
C2 C13 C14 C15 -3.0(19) . .
C12 C13 C14 C34 -3(2) . .
C2 C13 C14 C34 142(2) . .
C34 C14 C15 C16 1(3) . .
C13 C14 C15 C16 147.8(17) . .
C34 C14 C15 C3 -145.1(18) . .
C13 C14 C15 C3 1.7(19) . .
C2 C3 C15 C16 -146(2) . .
C4 C3 C15 C16 1(3) . .
C2 C3 C15 C14 0(2) . .
C4 C3 C15 C14 147.0(17) . .
C14 C15 C16 C17 -143(2) . .
C3 C15 C16 C17 -1(3) . .
C14 C15 C16 C36 3(3) . .
C3 C15 C16 C36 145.6(18) . .
C15 C16 C17 C18 0(4) . .
C36 C16 C17 C18 -147(2) . .
C15 C16 C17 C39 146(3) . .
C36 C16 C17 C39 -1(5) . .
C5 C4 C18 C17 146(2) . .
C3 C4 C18 C17 -1(3) . .
C5 C4 C18 C19 2(2) . .
C3 C4 C18 C19 -144.7(17) . .
C16 C17 C18 C4 1(4) . .
C39 C17 C18 C4 -150(2) . .
C16 C17 C18 C19 149(3) . .
C39 C17 C18 C19 -1(3) . .
C4 C18 C19 C20 2(2) . .
C17 C18 C19 C20 -148(2) . .
C4 C18 C19 C40 150.7(16) . .
C17 C18 C19 C40 1(2) . .
C40 C19 C20 C21 -142.4(18) . .
C18 C19 C20 C21 -1(2) . .
C40 C19 C20 C43 5(2) . .
C18 C19 C20 C43 146.4(16) . .
C19 C20 C21 C5 -4(3) . .
C43 C20 C21 C5 -150.1(17) . .
C19 C20 C21 C22 142.3(17) . .
C43 C20 C21 C22 -4(2) . .
C4 C5 C21 C20 9(3) . .
C6 C5 C21 C20 148.1(15) . .
C4 C5 C21 C22 -137.8(19) . .
C6 C5 C21 C22 1(2) . .
C20 C21 C22 C23 1(3) . .
C5 C21 C22 C23 148(2) . .
C20 C21 C22 C7 -149.2(17) . .
C5 C21 C22 C7 -2(2) . .
C8 C7 C22 C23 0(3) . .
C6 C7 C22 C23 -148(2) . .
C8 C7 C22 C21 150.7(19) . .
C6 C7 C22 C21 3(2) . .
C21 C22 C23 C24 -147.0(19) . .
C7 C22 C23 C24 -3(3) . .
C21 C22 C23 C44 4(3) . .
C7 C22 C23 C44 148(2) . .
C22 C23 C24 C24 146.7(15) . 6_565
C44 C23 C24 C24 -1(3) . 6_565
C22 C23 C24 C25 3(3) . .
C44 C23 C24 C25 -145(2) . .
C9 C8 C25 C26 -1(3) . .
C7 C8 C25 C26 -147(2) . .
C9 C8 C25 C24 144(2) . .
C7 C8 C25 C24 -2(3) . .
C23 C24 C25 C8 -1(3) . .
C24 C24 C25 C8 -147.9(14) 6_565 .
C23 C24 C25 C26 147(2) . .
C24 C24 C25 C26 -0.4(16) 6_565 .
C8 C25 C26 C27 6(3) . .
C24 C25 C26 C27 -144(2) . .
C8 C25 C26 C25 149.7(12) . 6_565
C24 C25 C26 C25 1(2) . 6_565
C25 C26 C27 C28 6(3) 6_565 6_565
C25 C26 C27 C28 142(2) . 6_565
C25 C26 C27 C28 -142(2) 6_565 .
C25 C26 C27 C28 -6(3) . .
C26 C27 C28 C29 147(2) . .
C28 C27 C28 C29 0(4) 6_565 .
C26 C27 C28 C9 3(3) . .
C28 C27 C28 C9 -144(2) 6_565 .
C8 C9 C28 C27 1(4) . .
C10 C9 C28 C27 146(2) . .
C8 C9 C28 C29 -147(2) . .
C10 C9 C28 C29 -2(3) . .
C27 C28 C29 C30 0(3) . .
C9 C28 C29 C30 149(3) . .
C27 C28 C29 C11 -147.8(18) . .
C9 C28 C29 C11 1(2) . .
C12 C11 C29 C28 146.0(16) . .
C10 C11 C29 C28 0(2) . .
C12 C11 C29 C30 0(3) . .
C10 C11 C29 C30 -147(2) . .
C28 C29 C30 C29 0(5) . 6_565
C11 C29 C30 C29 144(2) . 6_565
C28 C29 C30 C31 -149(3) . .
C11 C29 C30 C31 -5(4) . .
C29 C30 C31 C32 -8(5) 6_565 6_565
C29 C30 C31 C32 143(3) . 6_565
C29 C30 C31 C32 -143(3) 6_565 .
C29 C30 C31 C32 8(5) . .
C32 C31 C32 C33 -2(3) 6_565 .
C30 C31 C32 C33 140(3) . .
C32 C31 C32 C12 -147.0(15) 6_565 .
C30 C31 C32 C12 -5(4) . .
C11 C12 C32 C31 -1(3) . .
C13 C12 C32 C31 146(2) . .
C11 C12 C32 C33 -143.3(15) . .
C13 C12 C32 C33 4(2) . .
C31 C32 C33 C33 1.5(19) . 6_565
C12 C32 C33 C33 148.2(12) . 6_565
C31 C32 C33 C34 -149(2) . .
C12 C32 C33 C34 -2(3) . .
C15 C14 C34 C35 -6(3) . .
C13 C14 C34 C35 -145.9(18) . .
C15 C14 C34 C33 144.4(18) . .
C13 C14 C34 C33 4(3) . .
C32 C33 C34 C14 -2(3) . .
C33 C33 C34 C14 -149.4(12) 6_565 .
C32 C33 C34 C35 147.7(18) . .
C33 C33 C34 C35 0(3) 6_565 .
C14 C34 C35 C35 148.0(14) . 6_565
C33 C34 C35 C35 0(3) . 6_565
C14 C34 C35 C36 7(3) . .
C33 C34 C35 C36 -141.2(19) . .
C35 C35 C36 C37 -1.3(15) 6_565 .
C34 C35 C36 C37 144(2) . .
C35 C35 C36 C16 -147.9(13) 6_565 .
C34 C35 C36 C16 -3(3) . .
C15 C16 C36 C35 -2(2) . .
C17 C16 C36 C35 145(2) . .
C15 C16 C36 C37 -146.5(18) . .
C17 C16 C36 C37 0(3) . .
C35 C36 C37 C36 2(2) . 6_565
C16 C36 C37 C36 149.7(12) . 6_565
C35 C36 C37 C38 -147(2) . .
C16 C36 C37 C38 1(3) . .
C36 C37 C38 C39 2(3) 6_565 6_565
C36 C37 C38 C39 143.5(18) . 6_565
C36 C37 C38 C39 -143.6(18) 6_565 .
C36 C37 C38 C39 -2(3) . .
C16 C17 C39 C40 -147(3) . .
C18 C17 C39 C40 1(3) . .
C16 C17 C39 C38 1(5) . .
C18 C17 C39 C38 149.5(19) . .
C37 C38 C39 C40 144(2) . .
C39 C38 C39 C40 -3(3) 6_565 .
C37 C38 C39 C17 1(3) . .
C39 C38 C39 C17 -146(2) 6_565 .
C17 C39 C40 C19 -1(2) . .
C38 C39 C40 C19 -146.2(18) . .
C17 C39 C40 C41 147(3) . .
C38 C39 C40 C41 2(3) . .
C20 C19 C40 C39 145.4(17) . .
C18 C19 C40 C39 -0.1(18) . .
C20 C19 C40 C41 -2(3) . .
C18 C19 C40 C41 -148(2) . .
C39 C40 C41 C42 -148(2) . .
C19 C40 C41 C42 -2(4) . .
C39 C40 C41 C40 0(4) . 6_565
C19 C40 C41 C40 145.9(19) . 6_565
C40 C41 C42 C43 -145(2) 6_565 .
C40 C41 C42 C43 3(4) . .
C40 C41 C42 C43 -3(4) 6_565 6_565
C40 C41 C42 C43 145(2) . 6_565
C43 C42 C43 C20 -147.9(14) 6_565 .
C41 C42 C43 C20 0(4) . .
C43 C42 C43 C44 0(3) 6_565 .
C41 C42 C43 C44 148(3) . .
C19 C20 C43 C42 -4(2) . .
C21 C20 C43 C42 145(2) . .
C19 C20 C43 C44 -147.3(15) . .
C21 C20 C43 C44 1(2) . .
C22 C23 C44 C44 -147.0(15) . 6_565
C24 C23 C44 C44 1(3) . 6_565
C22 C23 C44 C43 -6(3) . .
C24 C23 C44 C43 141(2) . .
C42 C43 C44 C44 -0.1(16) . 6_565
C20 C43 C44 C44 147.6(13) . 6_565
C42 C43 C44 C23 -143(2) . .
C20 C43 C44 C23 4(3) . .
C53 C45 C46 C56 1(4) . .
C49 C45 C46 C56 145(3) . .
C53 C45 C46 C47 -139(2) . .
C49 C45 C46 C47 5(3) . .
C56 C46 C47 C59 5(4) . .
C45 C46 C47 C59 143(3) . .
C56 C46 C47 C48 -144(2) . .
C45 C46 C47 C48 -5(3) . .
C59 C47 C48 C62 7(4) . .
C46 C47 C48 C62 152(2) . .
C59 C47 C48 C49 -143(3) . .
C46 C47 C48 C49 2(3) . .
C62 C48 C49 C50 0(4) . .
C47 C48 C49 C50 148(3) . .
C62 C48 C49 C45 -147(2) . .
C47 C48 C49 C45 1(3) . .
C53 C45 C49 C50 -6(5) . .
C46 C45 C49 C50 -150(3) . .
C53 C45 C49 C48 140(2) . .
C46 C45 C49 C48 -3(3) . .
C48 C49 C50 C51 -145(3) . .
C45 C49 C50 C51 0(4) . .
C48 C49 C50 C64 5(4) . .
C45 C49 C50 C64 149(3) . .
C64 C50 C51 C67 0(4) . .
C49 C50 C51 C67 146(3) . .
C64 C50 C51 C52 -143(2) . .
C49 C50 C51 C52 3(4) . .
C67 C51 C52 C53 -146(2) . .
C50 C51 C52 C53 1(4) . .
C67 C51 C52 C69 1(3) . .
C50 C51 C52 C69 148(2) . .
C46 C45 C53 C52 146(2) . .
C49 C45 C53 C52 9(4) . .
C46 C45 C53 C54 -4(4) . .
C49 C45 C53 C54 -140(3) . .
C51 C52 C53 C45 -7(4) . .
C69 C52 C53 C45 -148(2) . .
C51 C52 C53 C54 143(2) . .
C69 C52 C53 C54 1(4) . .
C45 C53 C54 C71 153(2) . .
C52 C53 C54 C71 4(3) . .
C45 C53 C54 C55 2(4) . .
C52 C53 C54 C55 -146(2) . .
C71 C54 C55 C73 2(3) . .
C53 C54 C55 C73 151(2) . .
C71 C54 C55 C56 -146(3) . .
C53 C54 C55 C56 3(4) . .
C73 C55 C56 C46 -140(3) . .
C54 C55 C56 C46 -6(4) . .
C73 C55 C56 C57 14(4) . .
C54 C55 C56 C57 147(2) . .
C47 C46 C56 C55 143(3) . .
C45 C46 C56 C55 4(4) . .
C47 C46 C56 C57 -7(4) . .
C45 C46 C56 C57 -145(3) . .
C55 C56 C57 C75 -8(4) . .
C46 C56 C57 C75 146(3) . .
C55 C56 C57 C58 -152(2) . .
C46 C56 C57 C58 2(4) . .
C75 C57 C58 C77 -2(3) . .
C56 C57 C58 C77 148(2) . .
C75 C57 C58 C59 -145(3) . .
C56 C57 C58 C59 5(4) . .
C46 C47 C59 C60 -151(3) . .
C48 C47 C59 C60 -11(5) . .
C46 C47 C59 C58 2(5) . .
C48 C47 C59 C58 142(3) . .
C77 C58 C59 C47 -147(3) . .
C57 C58 C59 C47 -7(5) . .
C77 C58 C59 C60 3(5) . .
C57 C58 C59 C60 142(3) . .
C47 C59 C60 C61 9(5) . .
C58 C59 C60 C61 -142(3) . .
C47 C59 C60 C79 150(3) . .
C58 C59 C60 C79 -1(5) . .
C59 C60 C61 C81 144(3) . .
C79 C60 C61 C81 0(3) . .
C59 C60 C61 C62 -3(5) . .
C79 C60 C61 C62 -147(3) . .
C49 C48 C62 C63 -3(4) . .
C47 C48 C62 C63 -147(2) . .
C49 C48 C62 C61 145(3) . .
C47 C48 C62 C61 0(4) . .
C81 C61 C62 C63 0(4) . .
C60 C61 C62 C63 145(3) . .
C81 C61 C62 C48 -148(2) . .
C60 C61 C62 C48 -2(4) . .
C48 C62 C63 C64 0(4) . .
C61 C62 C63 C64 -145(2) . .
C48 C62 C63 C83 138(2) . .
C61 C62 C63 C83 -7(4) . .
C51 C50 C64 C63 138(2) . .
C49 C50 C64 C63 -8(3) . .
C51 C50 C64 C65 2(3) . .
C49 C50 C64 C65 -145(3) . .
C62 C63 C64 C50 5(3) . .
C83 C63 C64 C50 -137(2) . .
C62 C63 C64 C65 145(2) . .
C83 C63 C64 C65 3(3) . .
C50 C64 C65 C66 -4(4) . .
C63 C64 C65 C66 -151(3) . .
C50 C64 C65 C84 146(2) . .
C63 C64 C65 C84 -1(3) . .
C64 C65 C66 C67 4(4) . .
C84 C65 C66 C67 -146(3) . .
C64 C65 C66 C87 148(3) . .
C84 C65 C66 C87 -2(4) . .
C87 C66 C67 C68 4(3) . .
C65 C66 C67 C68 146(2) . .
C87 C66 C67 C51 -144(2) . .
C65 C66 C67 C51 -2(4) . .
C50 C51 C67 C66 0(4) . .
C52 C51 C67 C66 149(2) . .
C50 C51 C67 C68 -149(2) . .
C52 C51 C67 C68 -1(3) . .
C66 C67 C68 C89 -6(3) . .
C51 C67 C68 C89 145(2) . .
C66 C67 C68 C69 -151(2) . .
C51 C67 C68 C69 0(3) . .
C67 C68 C69 C70 145(2) . .
C89 C68 C69 C70 -2(3) . .
C67 C68 C69 C52 1(3) . .
C89 C68 C69 C52 -145(2) . .
C53 C52 C69 C70 1(4) . .
C51 C52 C69 C70 -145(2) . .
C53 C52 C69 C68 144(2) . .
C51 C52 C69 C68 -2(3) . .
C68 C69 C70 C71 -148(2) . .
C52 C69 C70 C71 -8(3) . .
C68 C69 C70 C91 4(3) . .
C52 C69 C70 C91 143(2) . .
C69 C70 C71 C54 18(4) . .
C91 C70 C71 C54 -131(3) . .
C69 C70 C71 C72 152(2) . .
C91 C70 C71 C72 3(4) . .
C55 C54 C71 C70 135(3) . .
C53 C54 C71 C70 -16(4) . .
C55 C54 C71 C72 -3(3) . .
C53 C54 C71 C72 -154(2) . .
C70 C71 C72 C93 -4(4) . .
C54 C71 C72 C93 145(3) . .
C70 C71 C72 C73 -147(2) . .
C54 C71 C72 C73 2(3) . .
C54 C55 C73 C72 -1(3) . .
C56 C55 C73 C72 139(3) . .
C54 C55 C73 C74 -152(2) . .
C56 C55 C73 C74 -12(4) . .
C93 C72 C73 C55 -149(2) . .
C71 C72 C73 C55 -1(3) . .
C93 C72 C73 C74 -1(4) . .
C71 C72 C73 C74 147(3) . .
C55 C73 C74 C95 144(3) . .
C72 C73 C74 C95 -3(4) . .
C55 C73 C74 C75 2(3) . .
C72 C73 C74 C75 -145(2) . .
C58 C57 C75 C76 1(3) . .
C56 C57 C75 C76 -146(2) . .
C58 C57 C75 C74 148(2) . .
C56 C57 C75 C74 1(4) . .
C95 C74 C75 C57 -146(2) . .
C73 C74 C75 C57 2(4) . .
C95 C74 C75 C76 -5(4) . .
C73 C74 C75 C76 143(2) . .
C57 C75 C76 C77 1(3) . .
C74 C75 C76 C77 -146(2) . .
C57 C75 C76 C97 147(2) . .
C74 C75 C76 C97 0(4) . .
C57 C58 C77 C76 2(3) . .
C59 C58 C77 C76 148(3) . .
C57 C58 C77 C78 -148(2) . .
C59 C58 C77 C78 -3(4) . .
C75 C76 C77 C58 -2(3) . .
C97 C76 C77 C58 -152.0(19) . .
C75 C76 C77 C78 147(2) . .
C97 C76 C77 C78 -3(3) . .
C58 C77 C78 C79 1(3) . .
C76 C77 C78 C79 -145(2) . .
C58 C77 C78 C99 146(2) . .
C76 C77 C78 C99 1(4) . .
C99 C78 C79 C80 -8(3) . .
C77 C78 C79 C80 138(2) . .
C99 C78 C79 C60 -145(2) . .
C77 C78 C79 C60 1(3) . .
C61 C60 C79 C80 -1(3) . .
C59 C60 C79 C80 -148(3) . .
C61 C60 C79 C78 145(2) . .
C59 C60 C79 C78 -1(4) . .
C78 C79 C80 C81 -140(2) . .
C60 C79 C80 C81 2(3) . .
C78 C79 C80 C101 8(4) . .
C60 C79 C80 C101 150(2) . .
C60 C61 C81 C80 1(3) . .
C62 C61 C81 C80 152(3) . .
C60 C61 C81 C82 -146(3) . .
C62 C61 C81 C82 5(5) . .
C79 C80 C81 C61 -2(3) . .
C101 C80 C81 C61 -151(2) . .
C79 C80 C81 C82 147(3) . .
C101 C80 C81 C82 -2(4) . .
C61 C81 C82 C103 144(3) . .
C80 C81 C82 C103 3(5) . .
C61 C81 C82 C83 -2(5) . .
C80 C81 C82 C83 -143(3) . .
C103 C82 C83 C63 -152(2) . .
C81 C82 C83 C63 -6(4) . .
C103 C82 C83 C84 -5(4) . .
C81 C82 C83 C84 142(3) . .
C62 C63 C83 C82 11(4) . .
C64 C63 C83 C82 150(2) . .
C62 C63 C83 C84 -143(2) . .
C64 C63 C83 C84 -3(3) . .
C82 C83 C84 C85 4(4) . .
C63 C83 C84 C85 155(2) . .
C82 C83 C84 C65 -148(3) . .
C63 C83 C84 C65 2(3) . .
C66 C65 C84 C85 8(5) . .
C64 C65 C84 C85 -146(3) . .
C66 C65 C84 C83 153(3) . .
C64 C65 C84 C83 -1(3) . .
C83 C84 C85 C104 -2(3) . .
C65 C84 C85 C104 141(3) . .
C83 C84 C85 C86 -153(2) . .
C65 C84 C85 C86 -10(4) . .
C104 C85 C86 C107 -6(4) . .
C84 C85 C86 C107 145(2) . .
C104 C85 C86 C87 -144(2) . .
C84 C85 C86 C87 7(3) . .
C67 C66 C87 C86 142(2) . .
C65 C66 C87 C86 0(3) . .
C67 C66 C87 C88 -1(3) . .
C65 C66 C87 C88 -142(2) . .
C85 C86 C87 C66 -3(3) . .
C107 C86 C87 C66 -144(2) . .
C85 C86 C87 C88 143(2) . .
C107 C86 C87 C88 3(3) . .
C66 C87 C88 C89 0(3) . .
C86 C87 C88 C89 -149(2) . .
C66 C87 C88 C108 148(2) . .
C86 C87 C88 C108 -1(2) . .
C108 C88 C89 C68 -146.3(19) . .
C87 C88 C89 C68 -3(3) . .
C108 C88 C89 C90 2(3) . .
C87 C88 C89 C90 146.0(19) . .
C67 C68 C89 C88 6(3) . .
C69 C68 C89 C88 146(2) . .
C67 C68 C89 C90 -142(2) . .
C69 C68 C89 C90 -2(3) . .
C88 C89 C90 C91 -144(2) . .
C68 C89 C90 C91 3(3) . .
C88 C89 C90 C110 -2(3) . .
C68 C89 C90 C110 146(2) . .
C110 C90 C91 C92 -1(3) . .
C89 C90 C91 C92 146(2) . .
C110 C90 C91 C70 -148(2) . .
C89 C90 C91 C70 -1(3) . .
C71 C70 C91 C90 144(2) . .
C69 C70 C91 C90 -2(3) . .
C71 C70 C91 C92 -1(4) . .
C69 C70 C91 C92 -147(2) . .
C90 C91 C92 C111 1(3) . .
C70 C91 C92 C111 149(2) . .
C90 C91 C92 C93 -148(2) . .
C70 C91 C92 C93 0(4) . .
C73 C72 C93 C94 2(4) . .
C71 C72 C93 C94 -139(3) . .
C73 C72 C93 C92 145(2) . .
C71 C72 C93 C92 4(4) . .
C111 C92 C93 C72 -140(3) . .
C91 C92 C93 C72 -2(4) . .
C111 C92 C93 C94 5(4) . .
C91 C92 C93 C94 144(2) . .
C72 C93 C94 C113 146(2) . .
C92 C93 C94 C113 1(4) . .
C72 C93 C94 C95 1(4) . .
C92 C93 C94 C95 -143(2) . .
C113 C94 C95 C74 -152(2) . .
C93 C94 C95 C74 -5(4) . .
C113 C94 C95 C96 0(3) . .
C93 C94 C95 C96 147(3) . .
C75 C74 C95 C94 151(2) . .
C73 C74 C95 C94 6(4) . .
C75 C74 C95 C96 10(5) . .
C73 C74 C95 C96 -135(3) . .
C94 C95 C96 C114 0(4) . .
C74 C95 C96 C114 142(3) . .
C94 C95 C96 C97 -151(3) . .
C74 C95 C96 C97 -9(6) . .
C75 C76 C97 C98 -139(3) . .
C77 C76 C97 C98 6(3) . .
C75 C76 C97 C96 1(3) . .
C77 C76 C97 C96 146(3) . .
C114 C96 C97 C76 -142(3) . .
C95 C96 C97 C76 2(4) . .
C114 C96 C97 C98 4(5) . .
C95 C96 C97 C98 149(3) . .
C76 C97 C98 C99 -6(4) . .
C96 C97 C98 C99 -148(3) . .
C76 C97 C98 C116 138(3) . .
C96 C97 C98 C116 -4(4) . .
C116 C98 C99 C100 0(3) . .
C97 C98 C99 C100 152(2) . .
C116 C98 C99 C78 -149(2) . .
C97 C98 C99 C78 4(4) . .
C79 C78 C99 C98 146(2) . .
C77 C78 C99 C98 -2(4) . .
C79 C78 C99 C100 1(3) . .
C77 C78 C99 C100 -147(2) . .
C98 C99 C100 C117 -2(3) . .
C78 C99 C100 C117 149(2) . .
C98 C99 C100 C101 -144(3) . .
C78 C99 C100 C101 6(4) . .
C81 C80 C101 C100 148(3) . .
C79 C80 C101 C100 0(4) . .
C81 C80 C101 C102 2(4) . .
C79 C80 C101 C102 -146(3) . .
C99 C100 C101 C80 -7(4) . .
C117 C100 C101 C80 -146(3) . .
C99 C100 C101 C102 143(3) . .
C117 C100 C101 C102 3(4) . .
C80 C101 C102 C119 139(3) . .
C100 C101 C102 C119 -8(5) . .
C80 C101 C102 C103 -2(5) . .
C100 C101 C102 C103 -149(3) . .
C83 C82 C103 C104 2(4) . .
C81 C82 C103 C104 -145(3) . .
C83 C82 C103 C102 142(3) . .
C81 C82 C103 C102 -4(5) . .
C119 C102 C103 C82 -147(3) . .
C101 C102 C103 C82 4(5) . .
C119 C102 C103 C104 -2(4) . .
C101 C102 C103 C104 149(3) . .
C84 C85 C104 C105 -148(2) . .
C86 C85 C104 C105 0(4) . .
C84 C85 C104 C103 0(4) . .
C86 C85 C104 C103 148(2) . .
C82 C103 C104 C85 0(4) . .
C102 C103 C104 C85 -147(3) . .
C82 C103 C104 C105 148(3) . .
C102 C103 C104 C105 1(3) . .
C85 C104 C105 C106 8(4) . .
C103 C104 C105 C106 -142(3) . .
C85 C104 C105 C119 150(2) . .
C103 C104 C105 C119 0(3) . .
C104 C105 C106 C107 -10(4) . .
C119 C105 C106 C107 -145(3) . .
C104 C105 C106 C120 137(3) . .
C119 C105 C106 C120 2(5) . .
C85 C86 C107 C108 -145(2) . .
C87 C86 C107 C108 -3(3) . .
C85 C86 C107 C106 4(4) . .
C87 C86 C107 C106 147(2) . .
C105 C106 C107 C108 148(2) . .
C120 C106 C107 C108 -2(4) . .
C105 C106 C107 C86 3(4) . .
C120 C106 C107 C86 -147(3) . .
C86 C107 C108 C88 2(3) . .
C106 C107 C108 C88 -149(2) . .
C86 C107 C108 C109 154(3) . .
C106 C107 C108 C109 3(4) . .
C89 C88 C108 C107 149(2) . .
C87 C88 C108 C107 0(3) . .
C89 C88 C108 C109 -3(5) . .
C87 C88 C108 C109 -151(4) . .
C107 C108 C109 C110 -146(4) . .
C88 C108 C109 C110 2(7) . .
C107 C108 C109 C121 -6(6) . .
C88 C108 C109 C121 142(3) . .
C108 C109 C110 C111 137(4) . .
C121 C109 C110 C111 -6(6) . .
C108 C109 C110 C90 -2(7) . .
C121 C109 C110 C90 -145(3) . .
C91 C90 C110 C111 0(3) . .
C89 C90 C110 C111 -146(2) . .
C91 C90 C110 C109 147(4) . .
C89 C90 C110 C109 1(4) . .
C91 C92 C111 C110 -1(3) . .
C93 C92 C111 C110 143(3) . .
C91 C92 C111 C112 -149(2) . .
C93 C92 C111 C112 -5(4) . .
C109 C110 C111 C92 -143(4) . .
C90 C110 C111 C92 1(3) . .
C109 C110 C111 C112 0(5) . .
C90 C110 C111 C112 144(3) . .
C92 C111 C112 C122 151(2) . .
C110 C111 C112 C122 6(4) . .
C92 C111 C112 C113 -2(4) . .
C110 C111 C112 C113 -147(3) . .
C122 C112 C113 C94 -143(3) . .
C111 C112 C113 C94 8(5) . .
C122 C112 C113 C114 -2(4) . .
C111 C112 C113 C114 148(3) . .
C95 C94 C113 C112 143(3) . .
C93 C94 C113 C112 -7(4) . .
C95 C94 C113 C114 1(3) . .
C93 C94 C113 C114 -150(2) . .
C112 C113 C114 C115 -3(4) . .
C94 C113 C114 C115 142(3) . .
C112 C113 C114 C96 -146(3) . .
C94 C113 C114 C96 -1(3) . .
C95 C96 C114 C115 -150(3) . .
C97 C96 C114 C115 -4(5) . .
C95 C96 C114 C113 0(4) . .
C97 C96 C114 C113 146(3) . .
C113 C114 C115 C123 5(4) . .
C96 C114 C115 C123 146(3) . .
C113 C114 C115 C116 -137(3) . .
C96 C114 C115 C116 4(4) . .
C114 C115 C116 C117 135(3) . .
C123 C115 C116 C117 -13(4) . .
C114 C115 C116 C98 -4(4) . .
C123 C115 C116 C98 -151(3) . .
C99 C98 C116 C115 150(2) . .
C97 C98 C116 C115 4(4) . .
C99 C98 C116 C117 2(3) . .
C97 C98 C116 C117 -143(3) . .
C115 C116 C117 C118 8(4) . .
C98 C116 C117 C118 148(3) . .
C115 C116 C117 C100 -143(3) . .
C98 C116 C117 C100 -4(3) . .
C99 C100 C117 C118 -145(3) . .
C101 C100 C117 C118 1(4) . .
C99 C100 C117 C116 3(3) . .
C101 C100 C117 C116 149(2) . .
C116 C117 C118 C119 -149(3) . .
C100 C117 C118 C119 -3(5) . .
C116 C117 C118 C124 -4(4) . .
C100 C117 C118 C124 141(3) . .
C103 C102 C119 C118 149(3) . .
C101 C102 C119 C118 6(5) . .
C103 C102 C119 C105 2(4) . .
C101 C102 C119 C105 -141(3) . .
C124 C118 C119 C102 -146(3) . .
C117 C118 C119 C102 0(4) . .
C124 C118 C119 C105 -1(4) . .
C117 C118 C119 C105 145(3) . .
C106 C105 C119 C102 144(3) . .
C104 C105 C119 C102 -1(4) . .
C106 C105 C119 C118 -1(5) . .
C104 C105 C119 C118 -146(3) . .
C105 C106 C120 C121 -141(3) . .
C107 C106 C120 C121 6(5) . .
C105 C106 C120 C124 0(4) . .
C107 C106 C120 C124 147(2) . .
C106 C120 C121 C122 140(3) . .
C124 C120 C121 C122 -2(3) . .
C106 C120 C121 C109 -8(5) . .
C124 C120 C121 C109 -151(3) . .
C110 C109 C121 C120 151(3) . .
C108 C109 C121 C120 8(6) . .
C110 C109 C121 C122 5(6) . .
C108 C109 C121 C122 -138(3) . .
C111 C112 C122 C121 -7(4) . .
C113 C112 C122 C121 148(3) . .
C111 C112 C122 C123 -150(3) . .
C113 C112 C122 C123 5(4) . .
C120 C121 C122 C112 -144(3) . .
C109 C121 C122 C112 2(5) . .
C120 C121 C122 C123 5(3) . .
C109 C121 C122 C123 151(3) . .
C114 C115 C123 C124 -130(4) . .
C116 C115 C123 C124 19(5) . .
C114 C115 C123 C122 -2(4) . .
C116 C115 C123 C122 148(2) . .
C112 C122 C123 C115 -3(4) . .
C121 C122 C123 C115 -153(2) . .
C112 C122 C123 C124 143(3) . .
C121 C122 C123 C124 -6(3) . .
C119 C118 C124 C123 153(3) . .
C117 C118 C124 C123 8(5) . .
C119 C118 C124 C120 4(5) . .
C117 C118 C124 C120 -142(3) . .
C115 C123 C124 C118 -18(6) . .
C122 C123 C124 C118 -148(3) . .
C115 C123 C124 C120 135(4) . .
C122 C123 C124 C120 6(3) . .
C121 C120 C124 C118 146(3) . .
C106 C120 C124 C118 -3(5) . .
C121 C120 C124 C123 -3(4) . .
C106 C120 C124 C123 -153(3) . .
C125 N2 C125 C126 -179.1(3) 6_565 .
Ni1 N2 C125 C126 -2.6(8) . .
C125 N2 C125 C134 -0.5(7) 6_565 .
Ni1 N2 C125 C134 175.9(4) . .
N2 C125 C126 C127 3.2(8) . .
C134 C125 C126 C127 -175.2(5) . .
C125 C126 C127 N3 -2.0(8) . 6_565
C125 C126 C127 C128 176.4(5) . .
N3 C127 C128 C129 0.5(6) 6_565 .
C126 C127 C128 C129 -178.0(5) . .
N3 C127 C128 C137 177.9(5) 6_565 .
C126 C127 C128 C137 -0.7(8) . .
C127 C128 C129 C130 -0.7(6) . 6_565
C137 C128 C129 C130 -177.9(5) . 6_565
C127 C128 C129 C139 176.8(5) . .
C137 C128 C129 C139 -0.4(10) . .
N3 C130 C131 C132 -2.6(8) . .
C129 C130 C131 C132 175.5(5) 6_565 .
C130 C131 C132 N4 4.2(9) . .
C130 C131 C132 C133 -173.7(5) . .
C132 N4 C132 C131 -179.2(3) 6_565 .
Ni1 N4 C132 C131 -3.7(8) . .
C132 N4 C132 C133 -1.1(7) 6_565 .
Ni1 N4 C132 C133 174.5(4) . .
C131 C132 C133 C133 178.9(4) . 6_565
N4 C132 C133 C133 0.7(5) . 6_565
C131 C132 C133 C141 3.1(8) . .
N4 C132 C133 C141 -175.0(5) . .
C126 C125 C134 C134 178.9(4) . 6_565
N2 C125 C134 C134 0.3(4) . 6_565
C126 C125 C134 C135 3.9(8) . .
N2 C125 C134 C135 -174.6(5) . .
C134 C134 C135 C136 -94.3(5) 6_565 .
C125 C134 C135 C136 79.5(7) . .
C129 C128 C137 C138 99.4(7) . .
C127 C128 C137 C138 -77.3(7) . .
C128 C129 C139 C140 -100.9(7) . .
C130 C129 C139 C140 76.2(7) 6_565 .
C133 C133 C141 C142 -100.7(5) 6_565 .
C132 C133 C141 C142 74.0(7) . .
C7Z C8Z C9Z C7Z 2(4) 2_556 .
C8Z C9Z C7Z C8Z 6(4) . 2_556
C3Z C4Z C6Z C5Z -4(4) . .
C4Z C6Z C5Z C1Z 17(4) . .
C6Z C5Z C1Z C2Z -25(5) . .
C5Z C1Z C2Z C3Z 22(8) . .
C6Z C4Z C3Z C2Z 0(5) . .
C1Z C2Z C3Z C4Z -10(8) . .
C131 C130 N3 C127 178.7(5) . 6_565
C129 C130 N3 C127 0.4(5) 6_565 6_565
C131 C130 N3 Ni1 0.6(7) . .
C129 C130 N3 Ni1 -177.7(3) 6_565 .
