#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:57:39 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185386 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/86/7038641.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_7038641
loop_
_publ_author_name
'Dunn, Peter L.'
'Carlson, Rebecca K.'
'Gagliardi, Laura'
'Tonks, Ian A.'
_publ_section_title
;
 Structure and bonding of group 4-nickel heterobimetallics supported by
 2-(diphenylphosphino)pyrrolide ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9892
_journal_page_last               9901
_journal_paper_doi               10.1039/c6dt00431h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C68 H60 N4 Na Ni O P4 Ti'
_chemical_formula_weight         1202.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-28 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                98.3400(10)
_cell_angle_beta                 107.4700(10)
_cell_angle_gamma                94.6000(10)
_cell_formula_units_Z            2
_cell_length_a                   14.5006(3)
_cell_length_b                   14.7943(3)
_cell_length_c                   16.1167(3)
_cell_measurement_temperature    123(2)
_cell_volume                     3234.93(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            58095
_diffrn_reflns_theta_full        72.19
_diffrn_reflns_theta_max         72.19
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.749
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_correction_T_min  0.6093
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1250
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         12579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0494P)²+2.3179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                10408
_reflns_number_total             12579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00431h2.cif
_cod_data_source_block           15133_0m
_cod_depositor_comments
'Adding full bibliography for 7038637--7038643.cif.'
_cod_database_code               7038641
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.20393(3) 0.17702(2) 0.23183(2) 0.01327(9) Uani 1 1 d . .
Ti1 Ti 0.25354(3) 0.32916(3) 0.35757(3) 0.01638(9) Uani 1 1 d . .
P2 P 0.26174(4) 0.24827(4) 0.14630(3) 0.01420(11) Uani 1 1 d . .
P3 P 0.29189(4) 0.10349(4) 0.32935(4) 0.01568(12) Uani 1 1 d . .
P4 P 0.05659(4) 0.16374(4) 0.24104(4) 0.01561(12) Uani 1 1 d . .
Na1 Na 0.51535(7) 0.30994(7) 0.35268(7) 0.0282(2) Uani 1 1 d . .
N1 N 0.71444(15) 0.55109(13) 0.54296(13) 0.0195(4) Uani 1 1 d . .
O1 O 0.61822(14) 0.21789(13) 0.30624(14) 0.0317(4) Uani 1 1 d . .
C78 C 0.76663(17) 0.48044(17) 0.56985(15) 0.0204(5) Uani 1 1 d . .
C77 C 0.67106(18) 0.52583(17) 0.45410(15) 0.0212(5) Uani 1 1 d . .
H77A H 0.6307 0.5616 0.4176 0.025 Uiso 1 1 calc R .
C76 C -0.00884(18) 0.20922(18) 0.39521(16) 0.0243(5) Uani 1 1 d . .
H76A H -0.0712 0.1733 0.3751 0.029 Uiso 1 1 calc R .
C75 C 0.69399(17) 0.44068(16) 0.42438(15) 0.0209(5) Uani 1 1 d . .
H75A H 0.6724 0.4082 0.3652 0.025 Uiso 1 1 calc R .
N4 N 0.13925(14) 0.27594(13) 0.39946(12) 0.0178(4) Uani 1 1 d . .
C73 C 0.05690(17) 0.21461(16) 0.34861(15) 0.0186(4) Uani 1 1 d . .
C72 C 0.12323(19) 0.30618(17) 0.47808(15) 0.0234(5) Uani 1 1 d . .
H72A H 0.1678 0.3485 0.5260 0.028 Uiso 1 1 calc R .
C1 C 0.18029(16) 0.30677(15) 0.06509(14) 0.0160(4) Uani 1 1 d . .
C2 C 0.21490(18) 0.35609(16) 0.01067(15) 0.0208(5) Uani 1 1 d . .
H2A H 0.2805 0.3557 0.0111 0.025 Uiso 1 1 calc R .
C3 C 0.1540(2) 0.40566(17) -0.04406(16) 0.0242(5) Uani 1 1 d . .
H3A H 0.1783 0.4395 -0.0806 0.029 Uiso 1 1 calc R .
C4 C 0.0578(2) 0.40629(17) -0.04593(16) 0.0263(5) Uani 1 1 d . .
H4A H 0.0166 0.4411 -0.0829 0.032 Uiso 1 1 calc R .
C5 C 0.02259(19) 0.35600(19) 0.00628(17) 0.0276(5) Uani 1 1 d . .
H5A H -0.0436 0.3549 0.0044 0.033 Uiso 1 1 calc R .
C6 C 0.08399(17) 0.30703(16) 0.06166(16) 0.0206(5) Uani 1 1 d . .
H6A H 0.0593 0.2731 0.0979 0.025 Uiso 1 1 calc R .
C7 C 0.31715(17) 0.18203(15) 0.07202(15) 0.0174(4) Uani 1 1 d . .
C8 C 0.41700(18) 0.17889(18) 0.09151(16) 0.0245(5) Uani 1 1 d . .
H8A H 0.4610 0.2129 0.1453 0.029 Uiso 1 1 calc R .
C9 C 0.45213(19) 0.12599(19) 0.03219(18) 0.0291(6) Uani 1 1 d . .
H9A H 0.5205 0.1263 0.0447 0.035 Uiso 1 1 calc R .
C10 C 0.3896(2) 0.07317(18) -0.04442(17) 0.0280(5) Uani 1 1 d . .
H10A H 0.4145 0.0369 -0.0843 0.034 Uiso 1 1 calc R .
C11 C 0.2897(2) 0.07323(18) -0.06292(17) 0.0284(6) Uani 1 1 d . .
H11A H 0.2459 0.0357 -0.1149 0.034 Uiso 1 1 calc R .
C12 C 0.25382(18) 0.12828(17) -0.00522(16) 0.0221(5) Uani 1 1 d . .
H12A H 0.1855 0.1291 -0.0187 0.027 Uiso 1 1 calc R .
C13 C 0.35432(17) 0.34148(16) 0.20982(15) 0.0185(4) Uani 1 1 d . .
C14 C 0.6311(3) 0.1303(2) 0.3346(3) 0.0496(9) Uani 1 1 d . .
H14A H 0.5677 0.0903 0.3155 0.059 Uiso 1 1 calc R .
H14B H 0.6578 0.1395 0.3999 0.059 Uiso 1 1 calc R .
C15 C 0.7008(2) 0.0862(2) 0.2934(2) 0.0391(7) Uani 1 1 d . .
H15A H 0.7647 0.0866 0.3385 0.047 Uiso 1 1 calc R .
H15B H 0.6743 0.0218 0.2641 0.047 Uiso 1 1 calc R .
C16 C 0.7106(2) 0.14484(19) 0.22699(19) 0.0325(6) Uani 1 1 d . .
H16A H 0.6626 0.1203 0.1681 0.039 Uiso 1 1 calc R .
H16B H 0.7770 0.1485 0.2218 0.039 Uiso 1 1 calc R .
C17 C 0.6902(2) 0.23754(19) 0.2646(2) 0.0344(6) Uani 1 1 d . .
H17A H 0.7502 0.2732 0.3082 0.041 Uiso 1 1 calc R .
H17B H 0.6651 0.2734 0.2171 0.041 Uiso 1 1 calc R .
C18 C 0.38815(17) 0.18096(16) 0.41404(15) 0.0190(4) Uani 1 1 d . .
C19 C 0.36018(17) 0.01750(16) 0.28886(16) 0.0207(5) Uani 1 1 d . .
C20 C 0.41768(18) -0.03501(17) 0.34419(17) 0.0244(5) Uani 1 1 d . .
H20A H 0.4167 -0.0317 0.4032 0.029 Uiso 1 1 calc R .
C21 C 0.4763(2) -0.09200(18) 0.3135(2) 0.0312(6) Uani 1 1 d . .
H21A H 0.5164 -0.1264 0.3519 0.037 Uiso 1 1 calc R .
C22 C 0.4763(2) -0.0988(2) 0.2268(2) 0.0357(6) Uani 1 1 d . .
H22A H 0.5175 -0.1369 0.2062 0.043 Uiso 1 1 calc R .
C23 C 0.4164(2) -0.0503(2) 0.1701(2) 0.0325(6) Uani 1 1 d . .
H23A H 0.4148 -0.0566 0.1102 0.039 Uiso 1 1 calc R .
C24 C 0.35850(18) 0.00791(17) 0.20133(17) 0.0250(5) Uani 1 1 d . .
H24A H 0.3175 0.0413 0.1624 0.030 Uiso 1 1 calc R .
C25 C 0.23275(18) 0.03816(17) 0.39306(16) 0.0225(5) Uani 1 1 d . .
C26 C 0.19858(19) -0.05534(18) 0.36340(18) 0.0283(5) Uani 1 1 d . .
H26A H 0.2110 -0.0871 0.3130 0.034 Uiso 1 1 calc R .
C27 C 0.1463(2) -0.1024(2) 0.4074(2) 0.0401(7) Uani 1 1 d . .
H27A H 0.1248 -0.1665 0.3879 0.048 Uiso 1 1 calc R .
C28 C 0.1258(2) -0.0564(2) 0.4788(2) 0.0465(8) Uani 1 1 d . .
H28A H 0.0890 -0.0884 0.5079 0.056 Uiso 1 1 calc R .
C29 C 0.1588(3) 0.0361(3) 0.5081(2) 0.0461(8) Uani 1 1 d . .
H29A H 0.1448 0.0678 0.5576 0.055 Uiso 1 1 calc R .
C30 C 0.2125(2) 0.0835(2) 0.46538(19) 0.0345(6) Uani 1 1 d . .
H30A H 0.2352 0.1472 0.4862 0.041 Uiso 1 1 calc R .
C31 C 0.47961(18) 0.16939(18) 0.46681(17) 0.0260(5) Uani 1 1 d . .
H31A H 0.5073 0.1099 0.4714 0.031 Uiso 1 1 calc R .
C32 C 0.52361(18) 0.25688(19) 0.51729(16) 0.0263(5) Uani 1 1 d . .
H32A H 0.5822 0.2686 0.5714 0.032 Uiso 1 1 calc R .
C33 C 0.45700(18) 0.31706(18) 0.49370(16) 0.0239(5) Uani 1 1 d . .
H33A H 0.4583 0.3763 0.5330 0.029 Uiso 1 1 calc R .
N3 N 0.37350(14) 0.27226(14) 0.43012(13) 0.0199(4) Uani 1 1 d . .
C35 C 0.75537(19) 0.41144(17) 0.49841(17) 0.0248(5) Uani 1 1 d . .
H35A H 0.7834 0.3556 0.4992 0.030 Uiso 1 1 calc R .
C36 C 0.41471(18) 0.45889(17) 0.32037(16) 0.0252(5) Uani 1 1 d . .
H36A H 0.4143 0.5107 0.3675 0.030 Uiso 1 1 calc R .
N2 N 0.34497(14) 0.38314(13) 0.28914(12) 0.0178(4) Uani 1 1 d . .
C38 C 0.43001(18) 0.39101(18) 0.19259(16) 0.0247(5) Uani 1 1 d . .
H38A H 0.4473 0.3812 0.1367 0.030 Uiso 1 1 calc R .
C39 C 0.46828(19) 0.46505(19) 0.26346(17) 0.0277(5) Uani 1 1 d . .
H39A H 0.5154 0.5191 0.2656 0.033 Uiso 1 1 calc R .
C40 C -0.05527(16) 0.19780(17) 0.16870(15) 0.0192(5) Uani 1 1 d . .
C41 C -0.11239(18) 0.14166(19) 0.08993(16) 0.0258(5) Uani 1 1 d . .
H41A H -0.0954 0.0827 0.0729 0.031 Uiso 1 1 calc R .
C42 C -0.1944(2) 0.1717(2) 0.03595(18) 0.0334(6) Uani 1 1 d . .
H42A H -0.2331 0.1329 -0.0176 0.040 Uiso 1 1 calc R .
C43 C -0.2199(2) 0.2574(2) 0.05958(19) 0.0357(6) Uani 1 1 d . .
H43A H -0.2766 0.2770 0.0232 0.043 Uiso 1 1 calc R .
C44 C -0.1620(2) 0.3147(2) 0.13695(19) 0.0327(6) Uani 1 1 d . .
H44A H -0.1784 0.3742 0.1531 0.039 Uiso 1 1 calc R .
C45 C -0.08013(19) 0.28508(18) 0.19077(17) 0.0259(5) Uani 1 1 d . .
H45A H -0.0406 0.3248 0.2433 0.031 Uiso 1 1 calc R .
C46 C 0.02189(16) 0.03852(16) 0.22064(16) 0.0207(5) Uani 1 1 d . .
C47 C 0.05385(19) -0.01306(18) 0.15742(17) 0.0272(5) Uani 1 1 d . .
H47A H 0.0926 0.0174 0.1290 0.033 Uiso 1 1 calc R .
C48 C 0.0299(2) -0.10848(19) 0.1352(2) 0.0356(6) Uani 1 1 d . .
H48A H 0.0516 -0.1426 0.0917 0.043 Uiso 1 1 calc R .
C49 C -0.0257(2) -0.15311(19) 0.1771(2) 0.0367(7) Uani 1 1 d . .
H49A H -0.0430 -0.2181 0.1620 0.044 Uiso 1 1 calc R .
C50 C -0.0560(2) -0.10297(19) 0.2408(2) 0.0365(7) Uani 1 1 d . .
H50A H -0.0929 -0.1340 0.2704 0.044 Uiso 1 1 calc R .
C51 C -0.03320(19) -0.00772(18) 0.26243(18) 0.0274(5) Uani 1 1 d . .
H51A H -0.0554 0.0259 0.3059 0.033 Uiso 1 1 calc R .
C52 C 0.03398(19) 0.26690(18) 0.47799(16) 0.0257(5) Uani 1 1 d . .
H52A H 0.0066 0.2768 0.5247 0.031 Uiso 1 1 calc R .
C54 C 0.79586(17) 0.42492(17) 0.74086(16) 0.0217(5) Uani 1 1 d . .
C55 C 0.7634(2) 0.3330(2) 0.70115(19) 0.0337(6) Uani 1 1 d . .
H55A H 0.7649 0.3121 0.6431 0.040 Uiso 1 1 calc R .
C56 C 0.7290(2) 0.27245(19) 0.7456(2) 0.0366(7) Uani 1 1 d . .
H56A H 0.7062 0.2101 0.7178 0.044 Uiso 1 1 calc R .
C57 C 0.7277(2) 0.30186(18) 0.83065(19) 0.0299(6) Uani 1 1 d . .
H57A H 0.7048 0.2597 0.8616 0.036 Uiso 1 1 calc R .
C58 C 0.7596(2) 0.39271(19) 0.87026(18) 0.0339(6) Uani 1 1 d . .
H58A H 0.7588 0.4132 0.9287 0.041 Uiso 1 1 calc R .
C59 C 0.7929(2) 0.45425(17) 0.82511(17) 0.0265(5) Uani 1 1 d . .
H59A H 0.8139 0.5170 0.8524 0.032 Uiso 1 1 calc R .
C60 C 0.95797(18) 0.47431(18) 0.68169(15) 0.0238(5) Uani 1 1 d . .
C61 C 1.00278(19) 0.4084(2) 0.72654(17) 0.0297(6) Uani 1 1 d . .
H61A H 0.9702 0.3752 0.7581 0.036 Uiso 1 1 calc R .
C62 C 1.0952(2) 0.3907(2) 0.72553(18) 0.0335(6) Uani 1 1 d . .
H62A H 1.1255 0.3452 0.7562 0.040 Uiso 1 1 calc R .
C63 C 1.1433(2) 0.4392(2) 0.67978(17) 0.0320(6) Uani 1 1 d . .
H63A H 1.2071 0.4282 0.6803 0.038 Uiso 1 1 calc R .
C64 C 1.0979(2) 0.5032(2) 0.63373(19) 0.0315(6) Uani 1 1 d . .
H64A H 1.1303 0.5355 0.6014 0.038 Uiso 1 1 calc R .
C65 C 1.0058(2) 0.52115(19) 0.63391(17) 0.0278(5) Uani 1 1 d . .
H65A H 0.9750 0.5653 0.6016 0.033 Uiso 1 1 calc R .
P1 P 0.8393(4) 0.5124(4) 0.6851(4) 0.0169(8) Uani 0.731(7) 1 d P 1
O2 O 0.8463(4) 0.5895(4) 0.7174(4) 0.016(2) Uani 0.269(7) 1 d P 2
P1A P 0.8417(13) 0.4908(9) 0.6782(12) 0.019(2) Uani 0.269(7) 1 d P 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
P2 Ni1 P4 129.33(3) . .
P2 Ni1 P3 123.31(3) . .
P4 Ni1 P3 107.36(3) . .
P2 Ni1 Ti1 91.00(2) . .
P4 Ni1 Ti1 90.05(2) . .
P3 Ni1 Ti1 88.27(2) . .
N3 Ti1 N4 102.91(8) . .
N3 Ti1 N1 91.67(8) . 2_666
N4 Ti1 N1 91.33(8) . 2_666
N3 Ti1 N2 87.92(8) . .
N4 Ti1 N2 167.64(8) . .
N1 Ti1 N2 94.32(7) 2_666 .
N3 Ti1 O2 167.68(17) . 2_666
N4 Ti1 O2 88.24(17) . 2_666
N1 Ti1 O2 82.73(17) 2_666 2_666
N2 Ti1 O2 81.60(17) . 2_666
N3 Ti1 Ni1 90.16(6) . .
N4 Ti1 Ni1 86.17(5) . .
N1 Ti1 Ni1 177.18(6) 2_666 .
N2 Ti1 Ni1 87.89(5) . .
O2 Ti1 Ni1 95.87(16) 2_666 .
N3 Ti1 P1 149.71(14) . 2_666
N4 Ti1 P1 92.18(13) . 2_666
N1 Ti1 P1 61.49(14) 2_666 2_666
N2 Ti1 P1 80.93(13) . 2_666
O2 Ti1 P1 21.5(2) 2_666 2_666
Ni1 Ti1 P1 117.25(13) . 2_666
C13 P2 C7 105.08(11) . .
C13 P2 C1 101.66(10) . .
C7 P2 C1 98.82(10) . .
C13 P2 Ni1 110.79(8) . .
C7 P2 Ni1 118.56(7) . .
C1 P2 Ni1 119.66(8) . .
C18 P3 C19 101.94(11) . .
C18 P3 C25 103.41(11) . .
C19 P3 C25 101.49(11) . .
C18 P3 Ni1 111.58(8) . .
C19 P3 Ni1 116.71(8) . .
C25 P3 Ni1 119.48(8) . .
C73 P4 C46 110.95(11) . .
C73 P4 C40 102.35(11) . .
C46 P4 C40 99.86(11) . .
C73 P4 Ni1 110.66(8) . .
C46 P4 Ni1 103.10(8) . .
C40 P4 Ni1 129.00(7) . .
O1 Na1 C33 130.39(9) . .
O1 Na1 N2 141.54(8) . .
C33 Na1 N2 81.65(7) . .
O1 Na1 C36 143.98(8) . .
C33 Na1 C36 85.37(8) . .
N2 Na1 C36 28.80(6) . .
O1 Na1 N3 131.49(8) . .
C33 Na1 N3 29.28(6) . .
N2 Na1 N3 64.44(6) . .
C36 Na1 N3 80.94(7) . .
O1 Na1 C32 101.88(8) . .
C33 Na1 C32 28.67(8) . .
N2 Na1 C32 109.08(7) . .
C36 Na1 C32 113.40(8) . .
N3 Na1 C32 47.42(7) . .
O1 Na1 C13 113.13(8) . .
C33 Na1 C13 107.39(8) . .
N2 Na1 C13 28.47(6) . .
C36 Na1 C13 46.12(7) . .
N3 Na1 C13 84.04(7) . .
C32 Na1 C13 131.46(8) . .
O1 Na1 C39 116.20(8) . .
C33 Na1 C39 112.38(9) . .
N2 Na1 C39 46.92(7) . .
C36 Na1 C39 27.97(8) . .
N3 Na1 C39 108.03(7) . .
C32 Na1 C39 138.82(9) . .
C13 Na1 C39 45.69(7) . .
O1 Na1 C38 101.15(8) . .
C33 Na1 C38 127.30(8) . .
N2 Na1 C38 46.45(6) . .
C36 Na1 C38 45.72(7) . .
N3 Na1 C38 109.56(7) . .
C32 Na1 C38 155.50(8) . .
C13 Na1 C38 27.44(7) . .
C39 Na1 C38 27.61(7) . .
O1 Na1 C18 104.42(8) . .
C33 Na1 C18 45.24(7) . .
N2 Na1 C18 83.16(7) . .
C36 Na1 C18 105.58(8) . .
N3 Na1 C18 27.25(6) . .
C32 Na1 C18 44.87(7) . .
C13 Na1 C18 92.88(7) . .
C39 Na1 C18 130.01(8) . .
C38 Na1 C18 120.23(7) . .
O1 Na1 C31 89.43(8) . .
C33 Na1 C31 45.17(8) . .
N2 Na1 C31 107.99(7) . .
C36 Na1 C31 125.58(8) . .
N3 Na1 C31 45.16(7) . .
C32 Na1 C31 27.21(7) . .
C13 Na1 C31 118.78(7) . .
C39 Na1 C31 153.17(8) . .
C38 Na1 C31 145.75(8) . .
C18 Na1 C31 26.20(6) . .
C77 N1 C78 106.11(19) . .
C77 N1 Ti1 139.16(17) . 2_666
C78 N1 Ti1 113.37(15) . 2_666
C17 O1 C14 107.9(2) . .
C17 O1 Na1 131.11(16) . .
C14 O1 Na1 119.89(17) . .
C35 C78 N1 110.3(2) . .
C35 C78 P1A 128.9(4) . .
N1 C78 P1A 120.5(4) . .
C35 C78 P1 139.1(3) . .
N1 C78 P1 110.1(2) . .
P1A C78 P1 10.5(5) . .
N1 C77 C75 110.5(2) . .
N1 C77 H77A 124.8 . .
C75 C77 H77A 124.8 . .
C73 C76 C52 107.2(2) . .
C73 C76 H76A 126.4 . .
C52 C76 H76A 126.4 . .
C77 C75 C35 107.0(2) . .
C77 C75 H75A 126.5 . .
C35 C75 H75A 126.5 . .
C72 N4 C73 105.86(19) . .
C72 N4 Ti1 126.23(16) . .
C73 N4 Ti1 127.15(15) . .
C76 C73 N4 109.5(2) . .
C76 C73 P4 134.40(18) . .
N4 C73 P4 116.12(16) . .
N4 C72 C52 110.9(2) . .
N4 C72 H72A 124.6 . .
C52 C72 H72A 124.6 . .
C6 C1 C2 118.6(2) . .
C6 C1 P2 119.60(17) . .
C2 C1 P2 121.71(18) . .
C3 C2 C1 120.3(2) . .
C3 C2 H2A 119.9 . .
C1 C2 H2A 119.9 . .
C2 C3 C4 120.5(2) . .
C2 C3 H3A 119.7 . .
C4 C3 H3A 119.7 . .
C5 C4 C3 119.5(2) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
C4 C5 C6 119.9(2) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C1 C6 C5 121.2(2) . .
C1 C6 H6A 119.4 . .
C5 C6 H6A 119.4 . .
C12 C7 C8 119.0(2) . .
C12 C7 P2 117.04(18) . .
C8 C7 P2 123.85(18) . .
C9 C8 C7 119.9(2) . .
C9 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
C10 C9 C8 121.1(2) . .
C10 C9 H9A 119.5 . .
C8 C9 H9A 119.5 . .
C9 C10 C11 119.4(2) . .
C9 C10 H10A 120.3 . .
C11 C10 H10A 120.3 . .
C10 C11 C12 120.0(2) . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C7 C12 C11 120.5(2) . .
C7 C12 H12A 119.7 . .
C11 C12 H12A 119.7 . .
N2 C13 C38 109.5(2) . .
N2 C13 P2 116.36(17) . .
C38 C13 P2 133.63(18) . .
N2 C13 Na1 70.97(12) . .
C38 C13 Na1 80.50(14) . .
P2 C13 Na1 120.38(11) . .
O1 C14 C15 107.7(2) . .
O1 C14 H14A 110.2 . .
C15 C14 H14A 110.2 . .
O1 C14 H14B 110.2 . .
C15 C14 H14B 110.2 . .
H14A C14 H14B 108.5 . .
C16 C15 C14 104.3(2) . .
C16 C15 H15A 110.9 . .
C14 C15 H15A 110.9 . .
C16 C15 H15B 110.9 . .
C14 C15 H15B 110.9 . .
H15A C15 H15B 108.9 . .
C15 C16 C17 103.3(2) . .
C15 C16 H16A 111.1 . .
C17 C16 H16A 111.1 . .
C15 C16 H16B 111.1 . .
C17 C16 H16B 111.1 . .
H16A C16 H16B 109.1 . .
O1 C17 C16 105.2(2) . .
O1 C17 H17A 110.7 . .
C16 C17 H17A 110.7 . .
O1 C17 H17B 110.7 . .
C16 C17 H17B 110.7 . .
H17A C17 H17B 108.8 . .
C31 C18 N3 109.8(2) . .
C31 C18 P3 133.0(2) . .
N3 C18 P3 117.14(17) . .
C31 C18 Na1 79.45(14) . .
N3 C18 Na1 66.30(12) . .
P3 C18 Na1 116.97(10) . .
C24 C19 C20 119.0(2) . .
C24 C19 P3 118.71(18) . .
C20 C19 P3 122.22(19) . .
C21 C20 C19 120.4(2) . .
C21 C20 H20A 119.8 . .
C19 C20 H20A 119.8 . .
C22 C21 C20 120.0(3) . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C23 C22 C21 120.1(3) . .
C23 C22 H22A 119.9 . .
C21 C22 H22A 119.9 . .
C22 C23 C24 119.8(3) . .
C22 C23 H23A 120.1 . .
C24 C23 H23A 120.1 . .
C19 C24 C23 120.5(2) . .
C19 C24 H24A 119.7 . .
C23 C24 H24A 119.7 . .
C30 C25 C26 119.0(2) . .
C30 C25 P3 120.1(2) . .
C26 C25 P3 120.5(2) . .
C27 C26 C25 120.2(3) . .
C27 C26 H26A 119.9 . .
C25 C26 H26A 119.9 . .
C28 C27 C26 120.3(3) . .
C28 C27 H27A 119.9 . .
C26 C27 H27A 119.9 . .
C27 C28 C29 119.8(3) . .
C27 C28 H28A 120.1 . .
C29 C28 H28A 120.1 . .
C28 C29 C30 120.3(3) . .
C28 C29 H29A 119.8 . .
C30 C29 H29A 119.8 . .
C25 C30 C29 120.3(3) . .
C25 C30 H30A 119.8 . .
C29 C30 H30A 119.8 . .
C18 C31 C32 106.7(2) . .
C18 C31 Na1 74.35(14) . .
C32 C31 Na1 67.12(14) . .
C18 C31 H31A 126.6 . .
C32 C31 H31A 126.6 . .
Na1 C31 H31A 126.6 . .
C33 C32 C31 106.7(2) . .
C33 C32 Na1 67.49(14) . .
C31 C32 Na1 85.67(15) . .
C33 C32 H32A 125.5 . .
C31 C32 H32A 125.5 . .
Na1 C32 H32A 125.5 . .
N3 C33 C32 110.6(2) . .
N3 C33 Na1 80.34(14) . .
C32 C33 Na1 83.83(15) . .
N3 C33 H33A 122.6 . .
C32 C33 H33A 122.6 . .
Na1 C33 H33A 122.6 . .
C33 N3 C18 106.2(2) . .
C33 N3 Ti1 128.39(17) . .
C18 N3 Ti1 124.99(15) . .
C33 N3 Na1 70.38(13) . .
C18 N3 Na1 86.45(13) . .
Ti1 N3 Na1 103.89(8) . .
C78 C35 C75 106.1(2) . .
C78 C35 H35A 126.9 . .
C75 C35 H35A 126.9 . .
N2 C36 C39 110.2(2) . .
N2 C36 Na1 74.93(14) . .
C39 C36 Na1 81.51(17) . .
N2 C36 H36A 123.9 . .
C39 C36 H36A 123.9 . .
Na1 C36 H36A 123.9 . .
C36 N2 C13 106.46(19) . .
C36 N2 Ti1 126.68(16) . .
C13 N2 Ti1 126.35(15) . .
C36 N2 Na1 76.27(14) . .
C13 N2 Na1 80.57(13) . .
Ti1 N2 Na1 103.34(8) . .
C13 C38 C39 106.6(2) . .
C13 C38 Na1 72.06(14) . .
C39 C38 Na1 73.31(15) . .
C13 C38 H38A 126.4 . .
C39 C38 H38A 126.4 . .
Na1 C38 H38A 126.4 . .
C36 C39 C38 107.2(2) . .
C36 C39 Na1 70.52(16) . .
C38 C39 Na1 79.07(16) . .
C36 C39 H39A 125.8 . .
C38 C39 H39A 125.8 . .
Na1 C39 H39A 125.8 . .
C41 C40 C45 118.7(2) . .
C41 C40 P4 122.31(19) . .
C45 C40 P4 118.87(18) . .
C40 C41 C42 120.2(3) . .
C40 C41 H41A 119.9 . .
C42 C41 H41A 119.9 . .
C43 C42 C41 120.6(3) . .
C43 C42 H42A 119.7 . .
C41 C42 H42A 119.7 . .
C42 C43 C44 119.5(3) . .
C42 C43 H43A 120.2 . .
C44 C43 H43A 120.2 . .
C45 C44 C43 120.0(3) . .
C45 C44 H44A 120.0 . .
C43 C44 H44A 120.0 . .
C44 C45 C40 120.9(2) . .
C44 C45 H45A 119.6 . .
C40 C45 H45A 119.6 . .
C51 C46 C47 118.4(2) . .
C51 C46 P4 125.3(2) . .
C47 C46 P4 116.30(19) . .
C48 C47 C46 121.2(3) . .
C48 C47 H47A 119.4 . .
C46 C47 H47A 119.4 . .
C49 C48 C47 119.5(3) . .
C49 C48 H48A 120.2 . .
C47 C48 H48A 120.2 . .
C50 C49 C48 119.7(3) . .
C50 C49 H49A 120.1 . .
C48 C49 H49A 120.1 . .
C49 C50 C51 121.0(3) . .
C49 C50 H50A 119.5 . .
C51 C50 H50A 119.5 . .
C46 C51 C50 120.2(3) . .
C46 C51 H51A 119.9 . .
C50 C51 H51A 119.9 . .
C72 C52 C76 106.6(2) . .
C72 C52 H52A 126.7 . .
C76 C52 H52A 126.7 . .
C59 C54 C55 119.1(2) . .
C59 C54 P1A 126.2(5) . .
C55 C54 P1A 114.6(5) . .
C59 C54 P1 117.3(3) . .
C55 C54 P1 123.6(3) . .
P1A C54 P1 9.9(5) . .
C56 C55 C54 120.4(3) . .
C56 C55 H55A 119.8 . .
C54 C55 H55A 119.8 . .
C55 C56 C57 120.3(2) . .
C55 C56 H56A 119.8 . .
C57 C56 H56A 119.8 . .
C58 C57 C56 119.6(2) . .
C58 C57 H57A 120.2 . .
C56 C57 H57A 120.2 . .
C57 C58 C59 120.2(3) . .
C57 C58 H58A 119.9 . .
C59 C58 H58A 119.9 . .
C54 C59 C58 120.4(2) . .
C54 C59 H59A 119.8 . .
C58 C59 H59A 119.8 . .
C61 C60 C65 119.2(2) . .
C61 C60 P1A 119.8(6) . .
C65 C60 P1A 120.8(6) . .
C61 C60 P1 124.9(3) . .
C65 C60 P1 115.7(3) . .
P1A C60 P1 9.3(6) . .
C60 C61 C62 120.3(3) . .
C60 C61 H61A 119.9 . .
C62 C61 H61A 119.9 . .
C63 C62 C61 120.2(3) . .
C63 C62 H62A 119.9 . .
C61 C62 H62A 119.9 . .
C64 C63 C62 119.6(3) . .
C64 C63 H63A 120.2 . .
C62 C63 H63A 120.2 . .
C63 C64 C65 120.8(3) . .
C63 C64 H64A 119.6 . .
C65 C64 H64A 119.6 . .
C64 C65 C60 120.0(3) . .
C64 C65 H65A 120.0 . .
C60 C65 H65A 120.0 . .
C78 P1 C54 105.3(3) . .
C78 P1 C60 100.9(3) . .
C54 P1 C60 101.1(3) . .
C78 P1 Ti1 74.9(2) . 2_666
C54 P1 Ti1 124.8(3) . 2_666
C60 P1 Ti1 133.6(3) . 2_666
P1A O2 Ti1 117.9(7) . 2_666
O2 P1A C60 106.3(11) . .
O2 P1A C54 107.1(9) . .
C60 P1A C54 113.2(9) . .
O2 P1A C78 104.4(9) . .
C60 P1A C78 110.9(9) . .
C54 P1A C78 114.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 P2 2.1651(6) .
Ni1 P4 2.1810(7) .
Ni1 P3 2.1898(7) .
Ni1 Ti1 2.6892(5) .
Ti1 N3 2.098(2) .
Ti1 N4 2.1068(19) .
Ti1 N1 2.1263(19) 2_666
Ti1 N2 2.1390(19) .
Ti1 O2 2.158(6) 2_666
Ti1 P1 2.863(5) 2_666
P2 C13 1.794(2) .
P2 C7 1.845(2) .
P2 C1 1.850(2) .
P3 C18 1.808(2) .
P3 C19 1.837(2) .
P3 C25 1.846(2) .
P4 C73 1.786(2) .
P4 C46 1.835(2) .
P4 C40 1.847(2) .
Na1 O1 2.311(2) .
Na1 C33 2.644(3) .
Na1 N2 2.749(2) .
Na1 C36 2.766(3) .
Na1 N3 2.767(2) .
Na1 C32 2.846(3) .
Na1 C13 2.869(3) .
Na1 C39 2.901(3) .
Na1 C38 2.974(3) .
Na1 C18 3.016(2) .
Na1 C31 3.080(3) .
N1 C77 1.361(3) .
N1 C78 1.384(3) .
N1 Ti1 2.1264(19) 2_666
O1 C17 1.433(3) .
O1 C14 1.443(4) .
C78 C35 1.383(3) .
C78 P1A 1.735(18) .
C78 P1 1.809(7) .
C77 C75 1.384(3) .
C77 H77A 0.9500 .
C76 C73 1.383(3) .
C76 C52 1.408(3) .
C76 H76A 0.9500 .
C75 C35 1.406(4) .
C75 H75A 0.9500 .
N4 C72 1.374(3) .
N4 C73 1.394(3) .
C72 C52 1.375(4) .
C72 H72A 0.9500 .
C1 C6 1.381(3) .
C1 C2 1.395(3) .
C2 C3 1.386(3) .
C2 H2A 0.9500 .
C3 C4 1.386(4) .
C3 H3A 0.9500 .
C4 C5 1.379(4) .
C4 H4A 0.9500 .
C5 C6 1.389(3) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C12 1.391(3) .
C7 C8 1.393(3) .
C8 C9 1.387(3) .
C8 H8A 0.9500 .
C9 C10 1.375(4) .
C9 H9A 0.9500 .
C10 C11 1.388(4) .
C10 H10A 0.9500 .
C11 C12 1.392(3) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 N2 1.386(3) .
C13 C38 1.390(3) .
C14 C15 1.508(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.502(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.505(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C31 1.383(3) .
C18 N3 1.384(3) .
C19 C24 1.390(4) .
C19 C20 1.397(3) .
C20 C21 1.387(4) .
C20 H20A 0.9500 .
C21 C22 1.386(4) .
C21 H21A 0.9500 .
C22 C23 1.385(4) .
C22 H22A 0.9500 .
C23 C24 1.393(4) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C30 1.380(4) .
C25 C26 1.394(4) .
C26 C27 1.394(4) .
C26 H26A 0.9500 .
C27 C28 1.373(5) .
C27 H27A 0.9500 .
C28 C29 1.378(5) .
C28 H28A 0.9500 .
C29 C30 1.394(4) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C32 1.412(4) .
C31 H31A 1.0000 .
C32 C33 1.373(4) .
C32 H32A 1.0000 .
C33 N3 1.373(3) .
C33 H33A 1.0000 .
C35 H35A 0.9500 .
C36 N2 1.371(3) .
C36 C39 1.376(4) .
C36 H36A 1.0000 .
C38 C39 1.404(4) .
C38 H38A 1.0000 .
C39 H39A 1.0000 .
C40 C41 1.393(3) .
C40 C45 1.394(4) .
C41 C42 1.394(4) .
C41 H41A 0.9500 .
C42 C43 1.382(4) .
C42 H42A 0.9500 .
C43 C44 1.389(4) .
C43 H43A 0.9500 .
C44 C45 1.389(4) .
C44 H44A 0.9500 .
C45 H45A 0.9500 .
C46 C51 1.389(4) .
C46 C47 1.396(4) .
C47 C48 1.393(4) .
C47 H47A 0.9500 .
C48 C49 1.383(4) .
C48 H48A 0.9500 .
C49 C50 1.378(5) .
C49 H49A 0.9500 .
C50 C51 1.389(4) .
C50 H50A 0.9500 .
C51 H51A 0.9500 .
C52 H52A 0.9500 .
C54 C59 1.378(3) .
C54 C55 1.394(4) .
C54 P1A 1.731(18) .
C54 P1 1.851(6) .
C55 C56 1.376(4) .
C55 H55A 0.9500 .
C56 C57 1.383(4) .
C56 H56A 0.9500 .
C57 C58 1.379(4) .
C57 H57A 0.9500 .
C58 C59 1.387(4) .
C58 H58A 0.9500 .
C59 H59A 0.9500 .
C60 C61 1.386(4) .
C60 C65 1.397(4) .
C60 P1A 1.707(17) .
C60 P1 1.867(6) .
C61 C62 1.390(4) .
C61 H61A 0.9500 .
C62 C63 1.388(4) .
C62 H62A 0.9500 .
C63 C64 1.376(4) .
C63 H63A 0.9500 .
C64 C65 1.384(4) .
C64 H64A 0.9500 .
C65 H65A 0.9500 .
P1 Ti1 2.863(5) 2_666
O2 P1A 1.493(12) .
O2 Ti1 2.158(6) 2_666
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
P2 Ni1 Ti1 N3 -103.40(6) . .
P4 Ni1 Ti1 N3 127.27(6) . .
P3 Ni1 Ti1 N3 19.90(6) . .
P2 Ni1 Ti1 N4 153.67(6) . .
P4 Ni1 Ti1 N4 24.33(6) . .
P3 Ni1 Ti1 N4 -83.03(6) . .
P2 Ni1 Ti1 N1 126.0(12) . 2_666
P4 Ni1 Ti1 N1 -3.3(12) . 2_666
P3 Ni1 Ti1 N1 -110.7(12) . 2_666
P2 Ni1 Ti1 N2 -15.49(6) . .
P4 Ni1 Ti1 N2 -144.82(6) . .
P3 Ni1 Ti1 N2 107.81(6) . .
P2 Ni1 Ti1 O2 65.84(16) . 2_666
P4 Ni1 Ti1 O2 -63.49(16) . 2_666
P3 Ni1 Ti1 O2 -170.86(16) . 2_666
P2 Ni1 Ti1 P1 63.18(14) . 2_666
P4 Ni1 Ti1 P1 -66.15(14) . 2_666
P3 Ni1 Ti1 P1 -173.52(14) . 2_666
P4 Ni1 P2 C13 116.28(9) . .
P3 Ni1 P2 C13 -63.19(9) . .
Ti1 Ni1 P2 C13 25.40(8) . .
P4 Ni1 P2 C7 -122.15(9) . .
P3 Ni1 P2 C7 58.38(9) . .
Ti1 Ni1 P2 C7 146.97(9) . .
P4 Ni1 P2 C1 -1.43(9) . .
P3 Ni1 P2 C1 179.10(8) . .
Ti1 Ni1 P2 C1 -92.31(8) . .
P2 Ni1 P3 C18 63.72(9) . .
P4 Ni1 P3 C18 -115.85(8) . .
Ti1 Ni1 P3 C18 -26.34(8) . .
P2 Ni1 P3 C19 -52.89(9) . .
P4 Ni1 P3 C19 127.54(9) . .
Ti1 Ni1 P3 C19 -142.95(9) . .
P2 Ni1 P3 C25 -175.61(10) . .
P4 Ni1 P3 C25 4.82(10) . .
Ti1 Ni1 P3 C25 94.33(10) . .
P2 Ni1 P4 C73 -118.34(9) . .
P3 Ni1 P4 C73 61.19(9) . .
Ti1 Ni1 P4 C73 -27.01(8) . .
P2 Ni1 P4 C46 122.97(8) . .
P3 Ni1 P4 C46 -57.49(8) . .
Ti1 Ni1 P4 C46 -145.69(8) . .
P2 Ni1 P4 C40 8.49(11) . .
P3 Ni1 P4 C40 -171.98(10) . .
Ti1 Ni1 P4 C40 99.82(10) . .
C33 Na1 O1 C17 -142.3(2) . .
N2 Na1 O1 C17 77.8(3) . .
C36 Na1 O1 C17 29.5(3) . .
N3 Na1 O1 C17 178.6(2) . .
C32 Na1 O1 C17 -138.9(2) . .
C13 Na1 O1 C17 75.5(2) . .
C39 Na1 O1 C17 25.0(3) . .
C38 Na1 O1 C17 49.6(2) . .
C18 Na1 O1 C17 175.1(2) . .
C31 Na1 O1 C17 -163.2(2) . .
C33 Na1 O1 C14 24.3(3) . .
N2 Na1 O1 C14 -115.6(2) . .
C36 Na1 O1 C14 -164.0(2) . .
N3 Na1 O1 C14 -14.8(3) . .
C32 Na1 O1 C14 27.7(2) . .
C13 Na1 O1 C14 -117.9(2) . .
C39 Na1 O1 C14 -168.4(2) . .
C38 Na1 O1 C14 -143.9(2) . .
C18 Na1 O1 C14 -18.4(2) . .
C31 Na1 O1 C14 3.3(2) . .
C77 N1 C78 C35 -0.4(3) . .
Ti1 N1 C78 C35 -169.68(16) 2_666 .
C77 N1 C78 P1A 174.3(7) . .
Ti1 N1 C78 P1A 4.9(7) 2_666 .
C77 N1 C78 P1 173.3(3) . .
Ti1 N1 C78 P1 4.0(3) 2_666 .
C78 N1 C77 C75 0.4(3) . .
Ti1 N1 C77 C75 165.36(19) 2_666 .
N1 C77 C75 C35 -0.4(3) . .
N3 Ti1 N4 C72 77.2(2) . .
N1 Ti1 N4 C72 -14.8(2) 2_666 .
N2 Ti1 N4 C72 -132.1(3) . .
O2 Ti1 N4 C72 -97.5(2) 2_666 .
Ni1 Ti1 N4 C72 166.5(2) . .
P1 Ti1 N4 C72 -76.3(2) 2_666 .
N3 Ti1 N4 C73 -114.16(19) . .
N1 Ti1 N4 C73 153.82(19) 2_666 .
N2 Ti1 N4 C73 36.6(5) . .
O2 Ti1 N4 C73 71.1(2) 2_666 .
Ni1 Ti1 N4 C73 -24.88(19) . .
P1 Ti1 N4 C73 92.3(2) 2_666 .
C52 C76 C73 N4 -1.3(3) . .
C52 C76 C73 P4 -179.6(2) . .
C72 N4 C73 C76 1.1(3) . .
Ti1 N4 C73 C76 -169.35(17) . .
C72 N4 C73 P4 179.76(17) . .
Ti1 N4 C73 P4 9.3(3) . .
C46 P4 C73 C76 -50.0(3) . .
C40 P4 C73 C76 55.7(3) . .
Ni1 P4 C73 C76 -163.8(2) . .
C46 P4 C73 N4 131.78(17) . .
C40 P4 C73 N4 -122.47(18) . .
Ni1 P4 C73 N4 18.0(2) . .
C73 N4 C72 C52 -0.6(3) . .
Ti1 N4 C72 C52 170.05(17) . .
C13 P2 C1 C6 -120.23(19) . .
C7 P2 C1 C6 132.27(19) . .
Ni1 P2 C1 C6 2.1(2) . .
C13 P2 C1 C2 55.5(2) . .
C7 P2 C1 C2 -52.0(2) . .
Ni1 P2 C1 C2 177.83(15) . .
C6 C1 C2 C3 1.3(3) . .
P2 C1 C2 C3 -174.45(18) . .
C1 C2 C3 C4 -0.5(4) . .
C2 C3 C4 C5 -0.9(4) . .
C3 C4 C5 C6 1.5(4) . .
C2 C1 C6 C5 -0.8(3) . .
P2 C1 C6 C5 175.10(19) . .
C4 C5 C6 C1 -0.6(4) . .
C13 P2 C7 C12 -156.62(19) . .
C1 P2 C7 C12 -51.9(2) . .
Ni1 P2 C7 C12 78.97(19) . .
C13 P2 C7 C8 27.3(2) . .
C1 P2 C7 C8 132.0(2) . .
Ni1 P2 C7 C8 -97.1(2) . .
C12 C7 C8 C9 3.0(4) . .
P2 C7 C8 C9 179.0(2) . .
C7 C8 C9 C10 -2.7(4) . .
C8 C9 C10 C11 0.4(4) . .
C9 C10 C11 C12 1.6(4) . .
C8 C7 C12 C11 -1.0(4) . .
P2 C7 C12 C11 -177.3(2) . .
C10 C11 C12 C7 -1.3(4) . .
C7 P2 C13 N2 -159.11(17) . .
C1 P2 C13 N2 98.31(19) . .
Ni1 P2 C13 N2 -29.9(2) . .
C7 P2 C13 C38 30.5(3) . .
C1 P2 C13 C38 -72.1(3) . .
Ni1 P2 C13 C38 159.7(2) . .
C7 P2 C13 Na1 -76.66(13) . .
C1 P2 C13 Na1 -179.24(11) . .
Ni1 P2 C13 Na1 52.53(12) . .
O1 Na1 C13 N2 176.95(13) . .
C33 Na1 C13 N2 26.25(14) . .
C36 Na1 C13 N2 -39.01(12) . .
N3 Na1 C13 N2 44.14(13) . .
C32 Na1 C13 N2 44.42(17) . .
C39 Na1 C13 N2 -78.33(14) . .
C38 Na1 C13 N2 -114.5(2) . .
C18 Na1 C13 N2 69.94(13) . .
C31 Na1 C13 N2 74.12(14) . .
O1 Na1 C13 C38 -68.52(16) . .
C33 Na1 C13 C38 140.78(15) . .
N2 Na1 C13 C38 114.5(2) . .
C36 Na1 C13 C38 75.52(16) . .
N3 Na1 C13 C38 158.67(15) . .
C32 Na1 C13 C38 158.95(15) . .
C39 Na1 C13 C38 36.20(15) . .
C18 Na1 C13 C38 -175.53(15) . .
C31 Na1 C13 C38 -171.35(14) . .
O1 Na1 C13 P2 66.95(14) . .
C33 Na1 C13 P2 -83.75(13) . .
N2 Na1 C13 P2 -110.01(18) . .
C36 Na1 C13 P2 -149.01(17) . .
N3 Na1 C13 P2 -65.87(12) . .
C32 Na1 C13 P2 -65.59(16) . .
C39 Na1 C13 P2 171.66(17) . .
C38 Na1 C13 P2 135.5(2) . .
C18 Na1 C13 P2 -40.06(13) . .
C31 Na1 C13 P2 -35.89(15) . .
C17 O1 C14 C15 -11.1(4) . .
Na1 O1 C14 C15 179.5(2) . .
O1 C14 C15 C16 -10.7(4) . .
C14 C15 C16 C17 27.2(3) . .
C14 O1 C17 C16 28.6(3) . .
Na1 O1 C17 C16 -163.62(18) . .
C15 C16 C17 O1 -34.6(3) . .
C19 P3 C18 C31 -26.2(3) . .
C25 P3 C18 C31 78.9(3) . .
Ni1 P3 C18 C31 -151.5(2) . .
C19 P3 C18 N3 150.72(18) . .
C25 P3 C18 N3 -104.22(19) . .
Ni1 P3 C18 N3 25.4(2) . .
C19 P3 C18 Na1 74.96(13) . .
C25 P3 C18 Na1 -179.98(11) . .
Ni1 P3 C18 Na1 -50.32(12) . .
O1 Na1 C18 C31 56.92(16) . .
C33 Na1 C18 C31 -76.50(17) . .
N2 Na1 C18 C31 -161.50(16) . .
C36 Na1 C18 C31 -143.26(15) . .
N3 Na1 C18 C31 -117.3(2) . .
C32 Na1 C18 C31 -35.55(15) . .
C13 Na1 C18 C31 171.69(15) . .
C39 Na1 C18 C31 -158.89(15) . .
C38 Na1 C18 C31 169.30(15) . .
O1 Na1 C18 N3 174.18(13) . .
C33 Na1 C18 N3 40.76(13) . .
N2 Na1 C18 N3 -44.24(13) . .
C36 Na1 C18 N3 -26.00(14) . .
C32 Na1 C18 N3 81.71(15) . .
C13 Na1 C18 N3 -71.05(13) . .
C39 Na1 C18 N3 -41.63(16) . .
C38 Na1 C18 N3 -73.43(15) . .
C31 Na1 C18 N3 117.3(2) . .
O1 Na1 C18 P3 -76.21(13) . .
C33 Na1 C18 P3 150.38(17) . .
N2 Na1 C18 P3 65.37(12) . .
C36 Na1 C18 P3 83.62(13) . .
N3 Na1 C18 P3 109.61(18) . .
C32 Na1 C18 P3 -168.67(18) . .
C13 Na1 C18 P3 38.56(13) . .
C39 Na1 C18 P3 67.99(15) . .
C38 Na1 C18 P3 36.18(15) . .
C31 Na1 C18 P3 -133.1(2) . .
C18 P3 C19 C24 -117.3(2) . .
C25 P3 C19 C24 136.1(2) . .
Ni1 P3 C19 C24 4.5(2) . .
C18 P3 C19 C20 59.2(2) . .
C25 P3 C19 C20 -47.3(2) . .
Ni1 P3 C19 C20 -178.95(17) . .
C24 C19 C20 C21 3.5(4) . .
P3 C19 C20 C21 -173.1(2) . .
C19 C20 C21 C22 -1.5(4) . .
C20 C21 C22 C23 -1.3(4) . .
C21 C22 C23 C24 2.2(4) . .
C20 C19 C24 C23 -2.7(4) . .
P3 C19 C24 C23 174.0(2) . .
C22 C23 C24 C19 -0.1(4) . .
C18 P3 C25 C30 44.5(2) . .
C19 P3 C25 C30 149.9(2) . .
Ni1 P3 C25 C30 -80.1(2) . .
C18 P3 C25 C26 -142.5(2) . .
C19 P3 C25 C26 -37.1(2) . .
Ni1 P3 C25 C26 92.9(2) . .
C30 C25 C26 C27 -1.2(4) . .
P3 C25 C26 C27 -174.2(2) . .
C25 C26 C27 C28 1.8(4) . .
C26 C27 C28 C29 -1.3(5) . .
C27 C28 C29 C30 0.3(5) . .
C26 C25 C30 C29 0.2(4) . .
P3 C25 C30 C29 173.3(2) . .
C28 C29 C30 C25 0.3(5) . .
N3 C18 C31 C32 -0.3(3) . .
P3 C18 C31 C32 176.83(19) . .
Na1 C18 C31 C32 59.63(18) . .
N3 C18 C31 Na1 -59.90(16) . .
P3 C18 C31 Na1 117.2(2) . .
O1 Na1 C31 C18 -125.75(16) . .
C33 Na1 C31 C18 76.78(16) . .
N2 Na1 C31 C18 19.34(16) . .
C36 Na1 C31 C18 45.11(18) . .
N3 Na1 C31 C18 35.02(14) . .
C32 Na1 C31 C18 116.2(2) . .
C13 Na1 C31 C18 -9.48(18) . .
C39 Na1 C31 C18 37.7(3) . .
C38 Na1 C31 C18 -16.6(2) . .
O1 Na1 C31 C32 118.01(16) . .
C33 Na1 C31 C32 -39.46(15) . .
N2 Na1 C31 C32 -96.90(16) . .
C36 Na1 C31 C32 -71.13(18) . .
N3 Na1 C31 C32 -81.21(17) . .
C13 Na1 C31 C32 -125.72(16) . .
C39 Na1 C31 C32 -78.6(2) . .
C38 Na1 C31 C32 -132.79(17) . .
C18 Na1 C31 C32 -116.2(2) . .
C18 C31 C32 C33 0.6(3) . .
Na1 C31 C32 C33 64.95(17) . .
C18 C31 C32 Na1 -64.39(19) . .
O1 Na1 C32 C33 -174.50(15) . .
N2 Na1 C32 C33 -17.65(16) . .
C36 Na1 C32 C33 12.95(17) . .
N3 Na1 C32 C33 -37.94(14) . .
C13 Na1 C32 C33 -38.33(19) . .
C39 Na1 C32 C33 27.7(2) . .
C38 Na1 C32 C33 -14.8(3) . .
C18 Na1 C32 C33 -75.91(16) . .
C31 Na1 C32 C33 -110.1(2) . .
O1 Na1 C32 C31 -64.44(16) . .
C33 Na1 C32 C31 110.1(2) . .
N2 Na1 C32 C31 92.40(16) . .
C36 Na1 C32 C31 123.01(16) . .
N3 Na1 C32 C31 72.12(15) . .
C13 Na1 C32 C31 71.73(19) . .
C39 Na1 C32 C31 137.79(16) . .
C38 Na1 C32 C31 95.3(2) . .
C18 Na1 C32 C31 34.15(14) . .
C31 C32 C33 N3 -0.7(3) . .
Na1 C32 C33 N3 77.23(18) . .
C31 C32 C33 Na1 -77.90(19) . .
O1 Na1 C33 N3 -105.14(16) . .
N2 Na1 C33 N3 50.95(14) . .
C36 Na1 C33 N3 79.70(15) . .
C32 Na1 C33 N3 -112.2(2) . .
C13 Na1 C33 N3 38.64(16) . .
C39 Na1 C33 N3 87.14(15) . .
C38 Na1 C33 N3 60.13(17) . .
C18 Na1 C33 N3 -37.68(12) . .
C31 Na1 C33 N3 -74.93(15) . .
O1 Na1 C33 C32 7.07(19) . .
N2 Na1 C33 C32 163.16(15) . .
C36 Na1 C33 C32 -168.09(16) . .
N3 Na1 C33 C32 112.2(2) . .
C13 Na1 C33 C32 150.86(15) . .
C39 Na1 C33 C32 -160.65(15) . .
C38 Na1 C33 C32 172.34(14) . .
C18 Na1 C33 C32 74.53(16) . .
C31 Na1 C33 C32 37.28(14) . .
C32 C33 N3 C18 0.5(3) . .
Na1 C33 N3 C18 80.11(16) . .
C32 C33 N3 Ti1 -172.05(17) . .
Na1 C33 N3 Ti1 -92.45(16) . .
C32 C33 N3 Na1 -79.60(19) . .
C31 C18 N3 C33 -0.1(3) . .
P3 C18 N3 C33 -177.75(16) . .
Na1 C18 N3 C33 -68.39(15) . .
C31 C18 N3 Ti1 172.74(16) . .
P3 C18 N3 Ti1 -4.9(3) . .
Na1 C18 N3 Ti1 104.49(16) . .
C31 C18 N3 Na1 68.25(19) . .
P3 C18 N3 Na1 -109.36(14) . .
N4 Ti1 N3 C33 -115.6(2) . .
N1 Ti1 N3 C33 -23.8(2) 2_666 .
N2 Ti1 N3 C33 70.4(2) . .
O2 Ti1 N3 C33 38.8(8) 2_666 .
Ni1 Ti1 N3 C33 158.3(2) . .
P1 Ti1 N3 C33 2.4(4) 2_666 .
N4 Ti1 N3 C18 73.15(19) . .
N1 Ti1 N3 C18 164.90(19) 2_666 .
N2 Ti1 N3 C18 -100.84(19) . .
O2 Ti1 N3 C18 -132.5(8) 2_666 .
Ni1 Ti1 N3 C18 -12.96(18) . .
P1 Ti1 N3 C18 -168.8(3) 2_666 .
N4 Ti1 N3 Na1 168.62(7) . .
N1 Ti1 N3 Na1 -99.63(8) 2_666 .
N2 Ti1 N3 Na1 -5.37(8) . .
O2 Ti1 N3 Na1 -37.0(8) 2_666 .
Ni1 Ti1 N3 Na1 82.51(6) . .
P1 Ti1 N3 Na1 -73.3(3) 2_666 .
O1 Na1 N3 C33 101.03(17) . .
N2 Na1 N3 C33 -121.60(16) . .
C36 Na1 N3 C33 -96.75(15) . .
C32 Na1 N3 C33 37.10(15) . .
C13 Na1 N3 C33 -143.19(15) . .
C39 Na1 N3 C33 -103.78(15) . .
C38 Na1 N3 C33 -132.94(15) . .
C18 Na1 N3 C33 108.6(2) . .
C31 Na1 N3 C33 74.96(16) . .
O1 Na1 N3 C18 -7.54(17) . .
C33 Na1 N3 C18 -108.6(2) . .
N2 Na1 N3 C18 129.83(14) . .
C36 Na1 N3 C18 154.69(14) . .
C32 Na1 N3 C18 -71.47(14) . .
C13 Na1 N3 C18 108.24(13) . .
C39 Na1 N3 C18 147.65(13) . .
C38 Na1 N3 C18 118.49(13) . .
C31 Na1 N3 C18 -33.61(13) . .
O1 Na1 N3 Ti1 -132.74(10) . .
C33 Na1 N3 Ti1 126.22(17) . .
N2 Na1 N3 Ti1 4.63(7) . .
C36 Na1 N3 Ti1 29.48(8) . .
C32 Na1 N3 Ti1 163.33(13) . .
C13 Na1 N3 Ti1 -16.96(8) . .
C39 Na1 N3 Ti1 22.45(10) . .
C38 Na1 N3 Ti1 -6.71(10) . .
C18 Na1 N3 Ti1 -125.21(16) . .
C31 Na1 N3 Ti1 -158.81(12) . .
N1 C78 C35 C75 0.1(3) . .
P1A C78 C35 C75 -173.9(8) . .
P1 C78 C35 C75 -170.7(4) . .
C77 C75 C35 C78 0.1(3) . .
O1 Na1 C36 N2 105.20(17) . .
C33 Na1 C36 N2 -81.07(14) . .
N3 Na1 C36 N2 -51.91(13) . .
C32 Na1 C36 N2 -87.27(14) . .
C13 Na1 C36 N2 38.52(12) . .
C39 Na1 C36 N2 113.7(2) . .
C38 Na1 C36 N2 77.08(14) . .
C18 Na1 C36 N2 -40.19(14) . .
C31 Na1 C36 N2 -59.13(16) . .
O1 Na1 C36 C39 -8.5(2) . .
C33 Na1 C36 C39 165.21(15) . .
N2 Na1 C36 C39 -113.7(2) . .
N3 Na1 C36 C39 -165.63(15) . .
C32 Na1 C36 C39 159.02(14) . .
C13 Na1 C36 C39 -75.19(15) . .
C38 Na1 C36 C39 -36.63(14) . .
C18 Na1 C36 C39 -153.90(14) . .
C31 Na1 C36 C39 -172.85(14) . .
C39 C36 N2 C13 -0.8(3) . .
Na1 C36 N2 C13 -75.63(16) . .
C39 C36 N2 Ti1 171.35(18) . .
Na1 C36 N2 Ti1 96.55(16) . .
C39 C36 N2 Na1 74.8(2) . .
C38 C13 N2 C36 0.4(3) . .
P2 C13 N2 C36 -172.24(17) . .
Na1 C13 N2 C36 72.55(17) . .
C38 C13 N2 Ti1 -171.79(17) . .
P2 C13 N2 Ti1 15.5(3) . .
Na1 C13 N2 Ti1 -99.67(15) . .
C38 C13 N2 Na1 -72.11(18) . .
P2 C13 N2 Na1 115.22(15) . .
N3 Ti1 N2 C36 -77.3(2) . .
N4 Ti1 N2 C36 131.2(3) . .
N1 Ti1 N2 C36 14.2(2) 2_666 .
O2 Ti1 N2 C36 96.2(3) 2_666 .
Ni1 Ti1 N2 C36 -167.5(2) . .
P1 Ti1 N2 C36 74.5(2) 2_666 .
N3 Ti1 N2 C13 93.41(19) . .
N4 Ti1 N2 C13 -58.1(4) . .
N1 Ti1 N2 C13 -175.08(19) 2_666 .
O2 Ti1 N2 C13 -93.1(2) 2_666 .
Ni1 Ti1 N2 C13 3.17(19) . .
P1 Ti1 N2 C13 -114.9(2) 2_666 .
N3 Ti1 N2 Na1 5.39(8) . .
N4 Ti1 N2 Na1 -146.1(3) . .
N1 Ti1 N2 Na1 96.91(8) 2_666 .
O2 Ti1 N2 Na1 178.90(17) 2_666 .
Ni1 Ti1 N2 Na1 -84.85(6) . .
P1 Ti1 N2 Na1 157.13(14) 2_666 .
O1 Na1 N2 C36 -114.15(17) . .
C33 Na1 N2 C36 95.61(14) . .
N3 Na1 N2 C36 120.51(15) . .
C32 Na1 N2 C36 104.07(15) . .
C13 Na1 N2 C36 -109.65(19) . .
C39 Na1 N2 C36 -36.01(14) . .
C38 Na1 N2 C36 -74.30(15) . .
C18 Na1 N2 C36 141.24(14) . .
C31 Na1 N2 C36 132.78(14) . .
O1 Na1 N2 C13 -4.51(19) . .
C33 Na1 N2 C13 -154.74(14) . .
C36 Na1 N2 C13 109.65(19) . .
N3 Na1 N2 C13 -129.85(14) . .
C32 Na1 N2 C13 -146.29(13) . .
C39 Na1 N2 C13 73.63(14) . .
C38 Na1 N2 C13 35.34(13) . .
C18 Na1 N2 C13 -109.11(13) . .
C31 Na1 N2 C13 -117.58(13) . .
O1 Na1 N2 Ti1 120.81(12) . .
C33 Na1 N2 Ti1 -29.42(8) . .
C36 Na1 N2 Ti1 -125.03(16) . .
N3 Na1 N2 Ti1 -4.53(6) . .
C32 Na1 N2 Ti1 -20.97(10) . .
C13 Na1 N2 Ti1 125.32(15) . .
C39 Na1 N2 Ti1 -161.05(12) . .
C38 Na1 N2 Ti1 160.66(12) . .
C18 Na1 N2 Ti1 16.21(7) . .
C31 Na1 N2 Ti1 7.74(10) . .
N2 C13 C38 C39 0.1(3) . .
P2 C13 C38 C39 171.0(2) . .
Na1 C13 C38 C39 -65.69(19) . .
N2 C13 C38 Na1 65.80(16) . .
P2 C13 C38 Na1 -123.3(2) . .
O1 Na1 C38 C13 119.29(15) . .
C33 Na1 C38 C13 -49.33(18) . .
N2 Na1 C38 C13 -36.75(13) . .
C36 Na1 C38 C13 -77.12(16) . .
N3 Na1 C38 C13 -22.58(16) . .
C32 Na1 C38 C13 -40.5(3) . .
C39 Na1 C38 C13 -114.3(2) . .
C18 Na1 C38 C13 5.17(17) . .
C31 Na1 C38 C13 13.5(2) . .
O1 Na1 C38 C39 -126.45(15) . .
C33 Na1 C38 C39 64.93(18) . .
N2 Na1 C38 C39 77.52(16) . .
C36 Na1 C38 C39 37.14(15) . .
N3 Na1 C38 C39 91.68(16) . .
C32 Na1 C38 C39 73.8(2) . .
C13 Na1 C38 C39 114.3(2) . .
C18 Na1 C38 C39 119.44(15) . .
C31 Na1 C38 C39 127.81(18) . .
N2 C36 C39 C38 0.9(3) . .
Na1 C36 C39 C38 71.3(2) . .
N2 C36 C39 Na1 -70.42(19) . .
C13 C38 C39 C36 -0.6(3) . .
Na1 C38 C39 C36 -65.5(2) . .
C13 C38 C39 Na1 64.84(18) . .
O1 Na1 C39 C36 174.43(15) . .
C33 Na1 C39 C36 -15.97(16) . .
N2 Na1 C39 C36 37.15(13) . .
N3 Na1 C39 C36 14.94(16) . .
C32 Na1 C39 C36 -29.9(2) . .
C13 Na1 C39 C36 76.88(15) . .
C38 Na1 C39 C36 112.8(2) . .
C18 Na1 C39 C36 33.59(18) . .
C31 Na1 C39 C36 13.0(3) . .
O1 Na1 C39 C38 61.59(17) . .
C33 Na1 C39 C38 -128.81(15) . .
N2 Na1 C39 C38 -75.69(15) . .
C36 Na1 C39 C38 -112.8(2) . .
N3 Na1 C39 C38 -97.90(15) . .
C32 Na1 C39 C38 -142.78(16) . .
C13 Na1 C39 C38 -35.96(14) . .
C18 Na1 C39 C38 -79.25(17) . .
C31 Na1 C39 C38 -99.9(2) . .
C73 P4 C40 C41 -146.6(2) . .
C46 P4 C40 C41 -32.5(2) . .
Ni1 P4 C40 C41 83.4(2) . .
C73 P4 C40 C45 37.5(2) . .
C46 P4 C40 C45 151.7(2) . .
Ni1 P4 C40 C45 -92.4(2) . .
C45 C40 C41 C42 -1.9(4) . .
P4 C40 C41 C42 -177.8(2) . .
C40 C41 C42 C43 0.2(4) . .
C41 C42 C43 C44 1.3(4) . .
C42 C43 C44 C45 -1.2(4) . .
C43 C44 C45 C40 -0.5(4) . .
C41 C40 C45 C44 2.1(4) . .
P4 C40 C45 C44 178.1(2) . .
C73 P4 C46 C51 24.3(3) . .
C40 P4 C46 C51 -83.1(2) . .
Ni1 P4 C46 C51 142.7(2) . .
C73 P4 C46 C47 -156.07(19) . .
C40 P4 C46 C47 96.5(2) . .
Ni1 P4 C46 C47 -37.6(2) . .
C51 C46 C47 C48 1.1(4) . .
P4 C46 C47 C48 -178.6(2) . .
C46 C47 C48 C49 -0.6(4) . .
C47 C48 C49 C50 -0.7(4) . .
C48 C49 C50 C51 1.4(5) . .
C47 C46 C51 C50 -0.4(4) . .
P4 C46 C51 C50 179.3(2) . .
C49 C50 C51 C46 -0.9(4) . .
N4 C72 C52 C76 -0.2(3) . .
C73 C76 C52 C72 0.9(3) . .
C59 C54 C55 C56 -0.1(4) . .
P1A C54 C55 C56 177.3(7) . .
P1 C54 C55 C56 -177.8(3) . .
C54 C55 C56 C57 -0.9(5) . .
C55 C56 C57 C58 0.9(5) . .
C56 C57 C58 C59 0.0(5) . .
C55 C54 C59 C58 1.1(4) . .
P1A C54 C59 C58 -176.0(7) . .
P1 C54 C59 C58 178.9(3) . .
C57 C58 C59 C54 -1.0(5) . .
C65 C60 C61 C62 1.4(4) . .
P1A C60 C61 C62 176.2(6) . .
P1 C60 C61 C62 -174.5(3) . .
C60 C61 C62 C63 0.2(4) . .
C61 C62 C63 C64 -1.6(4) . .
C62 C63 C64 C65 1.3(4) . .
C63 C64 C65 C60 0.4(4) . .
C61 C60 C65 C64 -1.7(4) . .
P1A C60 C65 C64 -176.5(6) . .
P1 C60 C65 C64 174.6(3) . .
C35 C78 P1 C54 -69.3(5) . .
N1 C78 P1 C54 119.9(2) . .
P1A C78 P1 C54 -55(4) . .
C35 C78 P1 C60 35.6(5) . .
N1 C78 P1 C60 -135.3(2) . .
P1A C78 P1 C60 49(4) . .
C35 C78 P1 Ti1 168.1(3) . 2_666
N1 C78 P1 Ti1 -2.8(2) . 2_666
P1A C78 P1 Ti1 -178(4) . 2_666
C59 C54 P1 C78 -144.0(3) . .
C55 C54 P1 C78 33.7(4) . .
P1A C54 P1 C78 61(5) . .
C59 C54 P1 C60 111.3(3) . .
C55 C54 P1 C60 -71.0(4) . .
P1A C54 P1 C60 -44(5) . .
C59 C54 P1 Ti1 -62.0(4) . 2_666
C55 C54 P1 Ti1 115.7(3) . 2_666
P1A C54 P1 Ti1 143(5) . 2_666
C61 C60 P1 C78 -118.8(3) . .
C65 C60 P1 C78 65.1(3) . .
P1A C60 P1 C78 -60(5) . .
C61 C60 P1 C54 -10.7(4) . .
C65 C60 P1 C54 173.2(2) . .
P1A C60 P1 C54 48(5) . .
C61 C60 P1 Ti1 161.7(3) . 2_666
C65 C60 P1 Ti1 -14.4(5) . 2_666
P1A C60 P1 Ti1 -139(5) . 2_666
Ti1 O2 P1A C60 128.0(7) 2_666 .
Ti1 O2 P1A C54 -110.7(8) 2_666 .
Ti1 O2 P1A C78 10.7(12) 2_666 .
C61 C60 P1A O2 121.8(8) . .
C65 C60 P1A O2 -63.5(11) . .
P1 C60 P1A O2 -4(4) . .
C61 C60 P1A C54 4.4(11) . .
C65 C60 P1A C54 179.2(5) . .
P1 C60 P1A C54 -121(5) . .
C61 C60 P1A C78 -125.3(7) . .
C65 C60 P1A C78 49.5(9) . .
P1 C60 P1A C78 109(5) . .
C59 C54 P1A O2 -18.5(13) . .
C55 C54 P1A O2 164.3(7) . .
P1 C54 P1A O2 9(4) . .
C59 C54 P1A C60 98.3(7) . .
C55 C54 P1A C60 -78.8(10) . .
P1 C54 P1A C60 126(5) . .
C59 C54 P1A C78 -133.6(5) . .
C55 C54 P1A C78 49.3(8) . .
P1 C54 P1A C78 -106(5) . .
C35 C78 P1A O2 163.2(5) . .
N1 C78 P1A O2 -10.3(12) . .
P1 C78 P1A O2 -5(3) . .
C35 C78 P1A C60 49.1(12) . .
N1 C78 P1A C60 -124.4(5) . .
P1 C78 P1A C60 -119(5) . .
C35 C78 P1A C54 -80.1(9) . .
N1 C78 P1A C54 106.4(6) . .
P1 C78 P1A C54 111(5) . .
