#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/61/4066176.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_4066176
loop_
_publ_author_name
'Suzuki, Yasuhiko'
'Kinoshita, Shinsuke'
'Shibahara, Atsushi'
'Ishii, Seiichi'
'Kawamura, Kazumori'
'Inoue, Yoshihisa'
'Fujita, Terunori'
_publ_section_title
;
 Trimerization of Ethylene to 1-Hexene with Titanium Complexes Bearing
 Phenoxy−Imine Ligands with Pendant Donors Combined with MAO
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2394
_journal_paper_doi               10.1021/om1003368
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C33 H37 Cl3 N O3 Ti '
_chemical_formula_sum            'C33 H37 Cl3 N O3 Ti'
_chemical_formula_weight         649.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.563(2)
_cell_angle_beta                 100.670(3)
_cell_angle_gamma                115.578(3)
_cell_formula_units_Z            4
_cell_length_a                   12.581(3)
_cell_length_b                   14.559(3)
_cell_length_c                   18.618(4)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      1.8
_cell_volume                     2935.5(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.11
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.689
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48747
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.38
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1356.00
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.20
_refine_diff_density_min         -2.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     712
_refine_ls_number_reflns         13332
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.0090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1061P)²+8.1380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1928
_reflns_number_gt                11410
_reflns_number_total             13332
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om1003368_si_002.cif
_cod_data_source_block           '__tem09001-2'
_cod_original_cell_volume        2935.2(11)
_cod_original_formula_sum        'C33 H37 Cl3 N O3 Ti '
_cod_database_code               4066176
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Ti(1) Ti 0.28895(5) 0.14641(4) 0.46388(3) 0.01228(15) Uani 1.00 1 d .
Ti(2) Ti 0.53879(5) 0.28279(5) 0.04778(3) 0.01371(16) Uani 1.00 1 d .
Cl(1) Cl 0.36974(8) 0.08701(6) 0.55882(4) 0.0196(2) Uani 1.00 1 d .
Cl(2) Cl 0.45873(8) 0.30061(6) 0.48137(5) 0.0213(2) Uani 1.00 1 d .
Cl(3) Cl 0.19147(8) 0.19867(7) 0.53852(5) 0.0212(2) Uani 1.00 1 d .
Cl(4) Cl 0.52792(8) 0.16697(7) 0.12120(5) 0.0216(2) Uani 1.00 1 d .
Cl(6) Cl 0.42305(8) 0.35077(8) 0.08861(5) 0.0230(2) Uani 1.00 1 d .
Cl(7) Cl 0.37249(8) 0.16600(7) -0.05097(5) 0.0232(2) Uani 1.00 1 d .
O(1) O 0.3692(2) 0.07773(18) 0.39336(13) 0.0158(4) Uani 1.00 1 d .
O(2) O 0.1942(2) 0.15805(17) 0.38212(13) 0.0136(4) Uani 1.00 1 d .
O(3) O 0.6443(2) 0.22201(18) -0.00702(13) 0.0164(4) Uani 1.00 1 d .
O(4) O 0.6748(2) 0.39525(18) 0.11273(12) 0.0138(4) Uani 1.00 1 d .
O(5) O 0.0000 0.0000 0.0000 0.030 Uiso 0.30 2 d R
N(1) N 0.1432(2) -0.0167(2) 0.42334(14) 0.0118(5) Uani 1.00 1 d .
N(2) N 0.5949(2) 0.3840(2) -0.02995(15) 0.0138(5) Uani 1.00 1 d .
C(1) C 0.1660(2) -0.1038(2) 0.43334(18) 0.0129(5) Uani 1.00 1 d .
C(2) C 0.1407(3) -0.1491(2) 0.49334(18) 0.0149(6) Uani 1.00 1 d .
C(3) C 0.1647(3) -0.2323(2) 0.50269(19) 0.0170(6) Uani 1.00 1 d .
C(4) C 0.2144(3) -0.2691(2) 0.4518(2) 0.0176(6) Uani 1.00 1 d .
C(5) C 0.2379(3) -0.2238(2) 0.39130(19) 0.0168(6) Uani 1.00 1 d .
C(6) C 0.2139(3) -0.1409(2) 0.38071(18) 0.0140(5) Uani 1.00 1 d .
C(7) C 0.2334(2) -0.0953(2) 0.31416(18) 0.0133(5) Uani 1.00 1 d .
C(8) C 0.1768(3) -0.1598(2) 0.24079(19) 0.0170(6) Uani 1.00 1 d .
C(9) C 0.1930(3) -0.1171(3) 0.1784(2) 0.0214(7) Uani 1.00 1 d .
C(10) C 0.2659(3) -0.0104(3) 0.1876(2) 0.0239(7) Uani 1.00 1 d .
C(11) C 0.3232(3) 0.0544(2) 0.2596(2) 0.0197(6) Uani 1.00 1 d .
C(12) C 0.3061(3) 0.0113(2) 0.32098(18) 0.0149(6) Uani 1.00 1 d .
C(13) C 0.4921(3) 0.0875(3) 0.4180(2) 0.0234(7) Uani 1.00 1 d .
C(14) C 0.0318(3) -0.0425(2) 0.38799(17) 0.0131(5) Uani 1.00 1 d .
C(15) C -0.0099(3) 0.0263(2) 0.35814(17) 0.0133(5) Uani 1.00 1 d .
C(16) C -0.1364(3) -0.0113(2) 0.32785(19) 0.0156(6) Uani 1.00 1 d .
C(17) C -0.1781(3) 0.0471(2) 0.28890(19) 0.0178(6) Uani 1.00 1 d .
C(18) C -0.0910(3) 0.1416(2) 0.27913(19) 0.0166(6) Uani 1.00 1 d .
C(19) C 0.0356(3) 0.1828(2) 0.30790(18) 0.0136(5) Uani 1.00 1 d .
C(20) C 0.0749(3) 0.1238(2) 0.34957(17) 0.0130(5) Uani 1.00 1 d .
C(21) C -0.3135(3) 0.0093(3) 0.2569(2) 0.0250(8) Uani 1.00 1 d .
C(22) C 0.1260(3) 0.2880(2) 0.29676(18) 0.0133(5) Uani 1.00 1 d .
C(23) C 0.0617(3) 0.3285(2) 0.2404(2) 0.0178(6) Uani 1.00 1 d .
C(24) C 0.1518(3) 0.4349(2) 0.2303(2) 0.0185(6) Uani 1.00 1 d .
C(25) C 0.2536(3) 0.4249(2) 0.2010(2) 0.0182(6) Uani 1.00 1 d .
C(26) C 0.3201(3) 0.3867(2) 0.25784(19) 0.0168(6) Uani 1.00 1 d .
C(27) C 0.2289(3) 0.2795(2) 0.26621(19) 0.0156(6) Uani 1.00 1 d .
C(28) C 0.1841(3) 0.3710(2) 0.37311(19) 0.0159(6) Uani 1.00 1 d .
C(29) C 0.2080(3) 0.5151(2) 0.3061(2) 0.0204(6) Uani 1.00 1 d .
C(30) C 0.3767(3) 0.4659(2) 0.3347(2) 0.0188(6) Uani 1.00 1 d .
C(31) C 0.2750(3) 0.4770(2) 0.3635(2) 0.0179(6) Uani 1.00 1 d .
C(32) C 0.5618(3) 0.3411(2) -0.11045(17) 0.0148(5) Uani 1.00 1 d .
C(33) C 0.4623(3) 0.3400(2) -0.15721(19) 0.0172(6) Uani 1.00 1 d .
C(34) C 0.4343(3) 0.3020(2) -0.23475(19) 0.0187(6) Uani 1.00 1 d .
C(35) C 0.5063(3) 0.2658(2) -0.26431(18) 0.0187(6) Uani 1.00 1 d .
C(36) C 0.6065(3) 0.2673(2) -0.21703(19) 0.0171(6) Uani 1.00 1 d .
C(37) C 0.6373(3) 0.3058(2) -0.13879(18) 0.0145(6) Uani 1.00 1 d .
C(38) C 0.7522(3) 0.3195(2) -0.08871(19) 0.0151(6) Uani 1.00 1 d .
C(39) C 0.8638(3) 0.3723(2) -0.1058(2) 0.0189(6) Uani 1.00 1 d .
C(40) C 0.9727(3) 0.3882(2) -0.0588(2) 0.0243(7) Uani 1.00 1 d .
C(41) C 0.9733(3) 0.3530(3) 0.0071(2) 0.0254(8) Uani 1.00 1 d .
C(42) C 0.8632(3) 0.3000(2) 0.0254(2) 0.0222(7) Uani 1.00 1 d .
C(43) C 0.7554(3) 0.2833(2) -0.02279(19) 0.0163(6) Uani 1.00 1 d .
C(44) C 0.5994(3) 0.1107(2) -0.0397(2) 0.0251(7) Uani 1.00 1 d .
C(45) C 0.6642(3) 0.4844(2) -0.00932(18) 0.0144(5) Uani 1.00 1 d .
C(46) C 0.7220(2) 0.5474(2) 0.06697(17) 0.0133(5) Uani 1.00 1 d .
C(47) C 0.7795(3) 0.6576(2) 0.07877(18) 0.0155(6) Uani 1.00 1 d .
C(48) C 0.8395(3) 0.7202(2) 0.15060(19) 0.0157(6) Uani 1.00 1 d .
C(49) C 0.8423(3) 0.6713(2) 0.21047(18) 0.0152(6) Uani 1.00 1 d .
C(50) C 0.7880(2) 0.5631(2) 0.20269(17) 0.0128(5) Uani 1.00 1 d .
C(51) C 0.7276(2) 0.5006(2) 0.12834(18) 0.0126(5) Uani 1.00 1 d .
C(52) C 0.8943(3) 0.8385(2) 0.1653(2) 0.0201(7) Uani 1.00 1 d .
C(53) C 0.7853(3) 0.5147(2) 0.27113(17) 0.0136(5) Uani 1.00 1 d .
C(54) C 0.8591(3) 0.5998(2) 0.34576(18) 0.0162(6) Uani 1.00 1 d .
C(55) C 0.8514(3) 0.5502(2) 0.41374(18) 0.0177(6) Uani 1.00 1 d .
C(56) C 0.9038(3) 0.4724(2) 0.40758(19) 0.0180(6) Uani 1.00 1 d .
C(57) C 0.8299(3) 0.3867(2) 0.33464(19) 0.0168(6) Uani 1.00 1 d .
C(58) C 0.8382(3) 0.4363(2) 0.26655(18) 0.0148(6) Uani 1.00 1 d .
C(59) C 0.6503(3) 0.4558(2) 0.27455(18) 0.0150(6) Uani 1.00 1 d .
C(60) C 0.7175(3) 0.4926(2) 0.41578(19) 0.0194(6) Uani 1.00 1 d .
C(61) C 0.6946(3) 0.3284(2) 0.33564(19) 0.0183(6) Uani 1.00 1 d .
C(62) C 0.6432(3) 0.4063(2) 0.34305(18) 0.0159(6) Uani 1.00 1 d .
C(63) C 0.1205(6) 0.0748(5) 0.0447(9) 0.0300 Uiso 0.20 1 d P
C(64) C 0.1980(8) 0.1927(5) 0.0822(7) 0.0099 Uiso 0.20 1 d P
C(65) C -0.0703(14) 0.0523(12) 0.0141(6) 0.0300 Uiso 0.20 1 d P
C(67) C -0.0065(9) 0.0953(4) 0.0205(11) 0.0300 Uiso 0.20 1 d P
C(68) C -0.0959(15) 0.1346(10) 0.0396(11) 0.0300 Uiso 0.20 1 d P
H(1) H 0.1073 -0.1234 0.5279 0.018 Uiso 1.00 1 c R
H(2) H 0.1473 -0.2639 0.5435 0.020 Uiso 1.00 1 c R
H(3) H 0.2321 -0.3251 0.4584 0.021 Uiso 1.00 1 c R
H(4) H 0.2709 -0.2499 0.3567 0.020 Uiso 1.00 1 c R
H(5) H 0.1271 -0.2331 0.2337 0.020 Uiso 1.00 1 c R
H(6) H 0.1538 -0.1615 0.1292 0.026 Uiso 1.00 1 c R
H(7) H 0.2765 0.0182 0.1449 0.029 Uiso 1.00 1 c R
H(8) H 0.3737 0.1276 0.2665 0.024 Uiso 1.00 1 c R
H(9) H 0.5369 0.1114 0.3807 0.028 Uiso 1.00 1 c R
H(10) H 0.4854 0.0192 0.4230 0.028 Uiso 1.00 1 c R
H(11) H 0.5361 0.1384 0.4666 0.028 Uiso 1.00 1 c R
H(12) H -0.0279 -0.1133 0.3811 0.016 Uiso 1.00 1 c R
H(13) H -0.1933 -0.0767 0.3340 0.019 Uiso 1.00 1 c R
H(14) H -0.1198 0.1802 0.2511 0.020 Uiso 1.00 1 c R
H(15) H -0.3453 -0.0485 0.2123 0.030 Uiso 1.00 1 c R
H(16) H -0.3263 0.0670 0.2429 0.030 Uiso 1.00 1 c R
H(17) H -0.3565 -0.0152 0.2949 0.030 Uiso 1.00 1 c R
H(18) H 0.0236 0.2769 0.1911 0.021 Uiso 1.00 1 c R
H(19) H -0.0042 0.3357 0.2585 0.021 Uiso 1.00 1 c R
H(20) H 0.1070 0.4588 0.1934 0.022 Uiso 1.00 1 c R
H(21) H 0.2180 0.3744 0.1514 0.022 Uiso 1.00 1 c R
H(22) H 0.3121 0.4937 0.1951 0.022 Uiso 1.00 1 c R
H(23) H 0.3866 0.3797 0.2392 0.020 Uiso 1.00 1 c R
H(24) H 0.2726 0.2535 0.3012 0.019 Uiso 1.00 1 c R
H(25) H 0.1924 0.2285 0.2167 0.019 Uiso 1.00 1 c R
H(26) H 0.1190 0.3785 0.3919 0.019 Uiso 1.00 1 c R
H(27) H 0.2270 0.3474 0.4106 0.019 Uiso 1.00 1 c R
H(28) H 0.1429 0.5235 0.3244 0.024 Uiso 1.00 1 c R
H(29) H 0.2665 0.5840 0.3003 0.024 Uiso 1.00 1 c R
H(30) H 0.4203 0.4415 0.3710 0.023 Uiso 1.00 1 c R
H(31) H 0.4365 0.5348 0.3297 0.023 Uiso 1.00 1 c R
H(32) H 0.3120 0.5295 0.4131 0.022 Uiso 1.00 1 c R
H(33) H 0.4131 0.3650 -0.1368 0.021 Uiso 1.00 1 c R
H(34) H 0.3658 0.3008 -0.2673 0.022 Uiso 1.00 1 c R
H(35) H 0.4871 0.2400 -0.3171 0.022 Uiso 1.00 1 c R
H(36) H 0.6549 0.2419 -0.2378 0.021 Uiso 1.00 1 c R
H(37) H 0.8650 0.3976 -0.1502 0.023 Uiso 1.00 1 c R
H(38) H 1.0474 0.4234 -0.0717 0.029 Uiso 1.00 1 c R
H(39) H 1.0482 0.3650 0.0395 0.031 Uiso 1.00 1 c R
H(40) H 0.8624 0.2757 0.0703 0.027 Uiso 1.00 1 c R
H(41) H 0.6574 0.0881 -0.0160 0.030 Uiso 1.00 1 c R
H(42) H 0.5913 0.0995 -0.0939 0.030 Uiso 1.00 1 c R
H(43) H 0.5195 0.0697 -0.0311 0.030 Uiso 1.00 1 c R
H(44) H 0.6785 0.5204 -0.0483 0.017 Uiso 1.00 1 c R
H(45) H 0.7768 0.6886 0.0371 0.019 Uiso 1.00 1 c R
H(46) H 0.8841 0.7150 0.2598 0.018 Uiso 1.00 1 c R
H(47) H 0.9663 0.8709 0.2089 0.024 Uiso 1.00 1 c R
H(48) H 0.8335 0.8598 0.1754 0.024 Uiso 1.00 1 c R
H(49) H 0.9185 0.8612 0.1210 0.024 Uiso 1.00 1 c R
H(50) H 0.9458 0.6386 0.3454 0.019 Uiso 1.00 1 c R
H(51) H 0.8262 0.6505 0.3500 0.019 Uiso 1.00 1 c R
H(52) H 0.9002 0.6065 0.4610 0.021 Uiso 1.00 1 c R
H(53) H 0.9908 0.5098 0.4075 0.022 Uiso 1.00 1 c R
H(54) H 0.8993 0.4403 0.4514 0.022 Uiso 1.00 1 c R
H(55) H 0.8636 0.3359 0.3307 0.020 Uiso 1.00 1 c R
H(56) H 0.7918 0.3806 0.2195 0.018 Uiso 1.00 1 c R
H(57) H 0.9248 0.4733 0.2656 0.018 Uiso 1.00 1 c R
H(58) H 0.6161 0.5055 0.2783 0.018 Uiso 1.00 1 c R
H(59) H 0.6007 0.4003 0.2278 0.018 Uiso 1.00 1 c R
H(60) H 0.6839 0.5426 0.4203 0.023 Uiso 1.00 1 c R
H(61) H 0.7124 0.4612 0.4599 0.023 Uiso 1.00 1 c R
H(62) H 0.6463 0.2731 0.2886 0.022 Uiso 1.00 1 c R
H(63) H 0.6885 0.2945 0.3785 0.022 Uiso 1.00 1 c R
H(64) H 0.5558 0.3683 0.3441 0.019 Uiso 1.00 1 c R
H(65) H 0.1719 0.0626 0.0143 0.036 Uiso 0.20 1 c R
H(66) H 0.1305 0.0430 0.0877 0.036 Uiso 0.20 1 c R
H(67) H 0.2612 0.2246 0.0564 0.012 Uiso 0.20 1 c R
H(68) H 0.2369 0.2020 0.1352 0.012 Uiso 0.20 1 c R
H(69) H 0.1452 0.2264 0.0788 0.012 Uiso 0.20 1 c R
H(70) H -0.1439 0.0142 -0.0294 0.036 Uiso 0.20 1 c R
H(71) H -0.0231 0.1208 0.0028 0.036 Uiso 0.20 1 c R
H(72) H -0.2060 0.0714 0.0532 0.036 Uiso 0.20 1 c R
H(73) H -0.0710 0.1568 0.1017 0.036 Uiso 0.20 1 c R
H(74) H -0.1266 0.0393 0.1123 0.036 Uiso 0.20 1 c R
H(75) H 0.0180 0.1296 -0.0205 0.036 Uiso 0.20 1 c R
H(76) H 0.0655 0.1351 0.0648 0.036 Uiso 0.20 1 c R
H(77) H -0.0551 0.2115 0.0518 0.036 Uiso 0.20 1 c R
H(78) H -0.1218 0.1101 0.0831 0.036 Uiso 0.20 1 c R
H(79) H -0.1678 0.1074 -0.0037 0.036 Uiso 0.20 1 c R
C(66) C -0.1233 0.0827 0.0760 0.030 Uiso 0.20 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ti Ti 0.278 0.446
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O(2) Ti(1) O(1) 91.99(10) yes . .
O(2) Ti(1) N(1) 79.93(10) yes . .
O(1) Ti(1) N(1) 78.65(9) yes . .
O(2) Ti(1) Cl(2) 97.59(8) yes . .
O(1) Ti(1) Cl(2) 86.32(7) yes . .
N(1) Ti(1) Cl(2) 164.63(8) yes . .
O(2) Ti(1) Cl(3) 89.47(8) yes . .
O(1) Ti(1) Cl(3) 173.31(7) yes . .
N(1) Ti(1) Cl(3) 95.19(8) yes . .
Cl(2) Ti(1) Cl(3) 99.97(4) yes . .
O(2) Ti(1) Cl(1) 165.18(8) yes . .
O(1) Ti(1) Cl(1) 85.64(7) yes . .
N(1) Ti(1) Cl(1) 85.27(8) yes . .
Cl(2) Ti(1) Cl(1) 96.86(4) yes . .
Cl(3) Ti(1) Cl(1) 91.29(4) yes . .
O(4) Ti(2) N(2) 80.54(10) yes . .
O(4) Ti(2) O(3) 94.36(10) yes . .
N(2) Ti(2) O(3) 77.39(10) yes . .
O(4) Ti(2) Cl(6) 88.49(8) yes . .
N(2) Ti(2) Cl(6) 95.73(8) yes . .
O(3) Ti(2) Cl(6) 171.98(7) yes . .
O(4) Ti(2) Cl(4) 95.87(8) yes . .
N(2) Ti(2) Cl(4) 162.07(8) yes . .
O(3) Ti(2) Cl(4) 85.43(7) yes . .
Cl(6) Ti(2) Cl(4) 101.76(4) yes . .
O(4) Ti(2) Cl(7) 167.52(8) yes . .
N(2) Ti(2) Cl(7) 87.29(8) yes . .
O(3) Ti(2) Cl(7) 85.59(7) yes . .
Cl(6) Ti(2) Cl(7) 90.01(4) yes . .
Cl(4) Ti(2) Cl(7) 96.57(4) yes . .
C(12) O(1) C(13) 111.3(3) yes . .
C(12) O(1) Ti(1) 124.27(19) yes . .
C(13) O(1) Ti(1) 124.2(2) yes . .
C(20) O(2) Ti(1) 138.4(2) yes . .
C(43) O(3) C(44) 110.7(3) yes . .
C(43) O(3) Ti(2) 125.65(19) yes . .
C(44) O(3) Ti(2) 123.3(2) yes . .
C(51) O(4) Ti(2) 138.5(2) yes . .
C(14) N(1) C(1) 114.8(3) yes . .
C(14) N(1) Ti(1) 123.3(2) yes . .
C(1) N(1) Ti(1) 121.8(2) yes . .
C(45) N(2) C(32) 113.9(3) yes . .
C(45) N(2) Ti(2) 124.4(2) yes . .
C(32) N(2) Ti(2) 121.6(2) yes . .
C(2) C(1) C(6) 121.6(3) yes . .
C(2) C(1) N(1) 120.4(3) yes . .
C(6) C(1) N(1) 118.0(3) yes . .
C(1) C(2) C(3) 119.7(3) yes . .
C(2) C(3) C(4) 119.6(3) yes . .
C(5) C(4) C(3) 120.1(3) yes . .
C(4) C(5) C(6) 121.1(3) yes . .
C(5) C(6) C(1) 117.9(3) yes . .
C(5) C(6) C(7) 121.4(3) yes . .
C(1) C(6) C(7) 120.7(3) yes . .
C(12) C(7) C(8) 117.1(3) yes . .
C(12) C(7) C(6) 122.5(3) yes . .
C(8) C(7) C(6) 120.4(3) yes . .
C(9) C(8) C(7) 120.5(3) yes . .
C(10) C(9) C(8) 120.6(3) yes . .
C(9) C(10) C(11) 119.7(3) yes . .
C(12) C(11) C(10) 119.2(3) yes . .
C(11) C(12) C(7) 122.9(3) yes . .
C(11) C(12) O(1) 118.1(3) yes . .
C(7) C(12) O(1) 118.9(3) yes . .
N(1) C(14) C(15) 125.9(3) yes . .
C(16) C(15) C(20) 120.2(3) yes . .
C(16) C(15) C(14) 118.8(3) yes . .
C(20) C(15) C(14) 120.4(3) yes . .
C(17) C(16) C(15) 120.0(3) yes . .
C(16) C(17) C(18) 118.1(3) yes . .
C(16) C(17) C(21) 121.1(3) yes . .
C(18) C(17) C(21) 120.8(3) yes . .
C(19) C(18) C(17) 124.4(3) yes . .
C(18) C(19) C(20) 116.2(3) yes . .
C(18) C(19) C(22) 121.8(3) yes . .
C(20) C(19) C(22) 122.0(3) yes . .
O(2) C(20) C(19) 121.2(3) yes . .
O(2) C(20) C(15) 117.8(3) yes . .
C(19) C(20) C(15) 121.0(3) yes . .
C(19) C(22) C(23) 111.5(3) yes . .
C(19) C(22) C(27) 111.9(3) yes . .
C(23) C(22) C(27) 107.2(3) yes . .
C(19) C(22) C(28) 109.2(3) yes . .
C(23) C(22) C(28) 107.7(3) yes . .
C(27) C(22) C(28) 109.3(3) yes . .
C(24) C(23) C(22) 111.5(3) yes . .
C(29) C(24) C(23) 109.2(3) yes . .
C(29) C(24) C(25) 109.6(3) yes . .
C(23) C(24) C(25) 110.1(3) yes . .
C(26) C(25) C(24) 108.5(3) yes . .
C(25) C(26) C(27) 109.6(3) yes . .
C(25) C(26) C(30) 109.9(3) yes . .
C(27) C(26) C(30) 109.5(3) yes . .
C(26) C(27) C(22) 110.7(3) yes . .
C(31) C(28) C(22) 110.3(3) yes . .
C(24) C(29) C(31) 109.3(3) yes . .
C(31) C(30) C(26) 109.5(3) yes . .
C(28) C(31) C(30) 109.8(3) yes . .
C(28) C(31) C(29) 109.8(3) yes . .
C(30) C(31) C(29) 109.0(3) yes . .
C(33) C(32) C(37) 121.8(3) yes . .
C(33) C(32) N(2) 120.2(3) yes . .
C(37) C(32) N(2) 117.9(3) yes . .
C(32) C(33) C(34) 119.4(3) yes . .
C(35) C(34) C(33) 120.1(3) yes . .
C(34) C(35) C(36) 120.2(3) yes . .
C(35) C(36) C(37) 120.9(3) yes . .
C(36) C(37) C(32) 117.5(3) yes . .
C(36) C(37) C(38) 121.3(3) yes . .
C(32) C(37) C(38) 120.9(3) yes . .
C(43) C(38) C(39) 117.2(3) yes . .
C(43) C(38) C(37) 122.7(3) yes . .
C(39) C(38) C(37) 120.1(3) yes . .
C(40) C(39) C(38) 121.1(3) yes . .
C(39) C(40) C(41) 120.4(3) yes . .
C(40) C(41) C(42) 119.7(3) yes . .
C(43) C(42) C(41) 119.1(3) yes . .
C(42) C(43) C(38) 122.5(3) yes . .
C(42) C(43) O(3) 118.4(3) yes . .
C(38) C(43) O(3) 118.9(3) yes . .
N(2) C(45) C(46) 126.7(3) yes . .
C(47) C(46) C(51) 120.3(3) yes . .
C(47) C(46) C(45) 118.5(3) yes . .
C(51) C(46) C(45) 121.1(3) yes . .
C(48) C(47) C(46) 120.2(3) yes . .
C(47) C(48) C(49) 118.2(3) yes . .
C(47) C(48) C(52) 121.1(3) yes . .
C(49) C(48) C(52) 120.6(3) yes . .
C(50) C(49) C(48) 124.6(3) yes . .
C(49) C(50) C(51) 116.1(3) yes . .
C(49) C(50) C(53) 121.9(3) yes . .
C(51) C(50) C(53) 121.8(3) yes . .
O(4) C(51) C(46) 117.2(3) yes . .
O(4) C(51) C(50) 122.2(3) yes . .
C(46) C(51) C(50) 120.7(3) yes . .
C(50) C(53) C(54) 111.6(3) yes . .
C(50) C(53) C(58) 111.9(3) yes . .
C(54) C(53) C(58) 108.1(3) yes . .
C(50) C(53) C(59) 108.7(3) yes . .
C(54) C(53) C(59) 107.5(3) yes . .
C(58) C(53) C(59) 109.0(3) yes . .
C(55) C(54) C(53) 110.8(3) yes . .
C(60) C(55) C(54) 109.7(3) yes . .
C(60) C(55) C(56) 109.7(3) yes . .
C(54) C(55) C(56) 109.5(3) yes . .
C(57) C(56) C(55) 109.3(3) yes . .
C(56) C(57) C(58) 109.9(3) yes . .
C(56) C(57) C(61) 109.4(3) yes . .
C(58) C(57) C(61) 109.4(3) yes . .
C(57) C(58) C(53) 110.3(3) yes . .
C(62) C(59) C(53) 110.5(3) yes . .
C(55) C(60) C(62) 109.0(3) yes . .
C(62) C(61) C(57) 109.6(3) yes . .
C(61) C(62) C(60) 110.2(3) yes . .
C(61) C(62) C(59) 108.8(3) yes . .
C(60) C(62) C(59) 109.6(3) yes . .
C(63) O(5) C(63) 180.0(8) yes 2_555 .
C(63) O(5) C(65) 77.8(8) yes 2_555 .
C(63) O(5) C(65) 102.2(8) yes . .
C(63) O(5) C(65) 102.2(8) yes 2_555 2_555
C(63) O(5) C(65) 77.8(8) yes . 2_555
C(65) O(5) C(65) 180.0(10) yes . 2_555
C(63) O(5) C(67) 105.1(6) yes 2_555 .
C(63) O(5) C(67) 74.9(6) yes . .
C(65) O(5) C(67) 30.4(8) yes . .
C(65) O(5) C(67) 149.6(8) yes 2_555 .
C(63) O(5) C(67) 74.9(6) yes 2_555 2_555
C(63) O(5) C(67) 105.1(6) yes . 2_555
C(65) O(5) C(67) 149.6(8) yes . 2_555
C(65) O(5) C(67) 30.4(8) yes 2_555 2_555
C(67) O(5) C(67) 180.0(9) yes . 2_555
O(5) C(63) C(64) 141.0(2) yes . .
O(5) C(65) C(66) 140.8(2) yes . .
O(5) C(67) C(68) 140.8(2) yes . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ti(1) O(2) 1.827(2) yes .
Ti(1) O(1) 2.182(2) yes .
Ti(1) N(1) 2.197(3) yes .
Ti(1) Cl(2) 2.2623(11) yes .
Ti(1) Cl(3) 2.2743(10) yes .
Ti(1) Cl(1) 2.3240(10) yes .
Ti(2) O(4) 1.834(2) yes .
Ti(2) N(2) 2.192(3) yes .
Ti(2) O(3) 2.206(2) yes .
Ti(2) Cl(6) 2.2659(10) yes .
Ti(2) Cl(4) 2.2820(10) yes .
Ti(2) Cl(7) 2.3085(11) yes .
O(1) C(12) 1.407(4) yes .
O(1) C(13) 1.467(4) yes .
O(2) C(20) 1.344(4) yes .
O(3) C(43) 1.407(4) yes .
O(3) C(44) 1.463(4) yes .
O(4) C(51) 1.345(4) yes .
N(1) C(14) 1.295(4) yes .
N(1) C(1) 1.443(4) yes .
N(2) C(45) 1.293(4) yes .
N(2) C(32) 1.452(4) yes .
C(1) C(2) 1.389(4) yes .
C(1) C(6) 1.405(4) yes .
C(2) C(3) 1.394(5) yes .
C(3) C(4) 1.397(5) yes .
C(4) C(5) 1.393(5) yes .
C(5) C(6) 1.395(4) yes .
C(6) C(7) 1.491(4) yes .
C(7) C(12) 1.392(5) yes .
C(7) C(8) 1.407(5) yes .
C(8) C(9) 1.395(5) yes .
C(9) C(10) 1.388(5) yes .
C(10) C(11) 1.389(5) yes .
C(11) C(12) 1.383(5) yes .
C(14) C(15) 1.444(4) yes .
C(15) C(16) 1.409(5) yes .
C(15) C(20) 1.412(5) yes .
C(16) C(17) 1.390(5) yes .
C(17) C(18) 1.402(5) yes .
C(17) C(21) 1.512(5) yes .
C(18) C(19) 1.399(5) yes .
C(19) C(20) 1.409(4) yes .
C(19) C(22) 1.533(4) yes .
C(22) C(23) 1.538(4) yes .
C(22) C(27) 1.552(4) yes .
C(22) C(28) 1.554(5) yes .
C(23) C(24) 1.536(5) yes .
C(24) C(29) 1.529(5) yes .
C(24) C(25) 1.536(5) yes .
C(25) C(26) 1.535(5) yes .
C(26) C(27) 1.536(5) yes .
C(26) C(30) 1.537(5) yes .
C(28) C(31) 1.532(5) yes .
C(29) C(31) 1.544(5) yes .
C(30) C(31) 1.537(5) yes .
C(32) C(33) 1.379(5) yes .
C(32) C(37) 1.407(5) yes .
C(33) C(34) 1.396(5) yes .
C(34) C(35) 1.386(5) yes .
C(35) C(36) 1.387(5) yes .
C(36) C(37) 1.405(4) yes .
C(37) C(38) 1.484(5) yes .
C(38) C(43) 1.398(5) yes .
C(38) C(39) 1.400(5) yes .
C(39) C(40) 1.387(5) yes .
C(40) C(41) 1.390(6) yes .
C(41) C(42) 1.396(5) yes .
C(42) C(43) 1.382(5) yes .
C(45) C(46) 1.444(4) yes .
C(46) C(47) 1.411(5) yes .
C(46) C(51) 1.411(4) yes .
C(47) C(48) 1.379(5) yes .
C(48) C(49) 1.402(5) yes .
C(48) C(52) 1.515(5) yes .
C(49) C(50) 1.394(5) yes .
C(50) C(51) 1.416(4) yes .
C(50) C(53) 1.534(4) yes .
C(53) C(54) 1.551(4) yes .
C(53) C(58) 1.551(4) yes .
C(53) C(59) 1.556(4) yes .
C(54) C(55) 1.536(4) yes .
C(55) C(60) 1.534(5) yes .
C(55) C(56) 1.540(5) yes .
C(56) C(57) 1.532(5) yes .
C(57) C(58) 1.537(4) yes .
C(57) C(61) 1.545(5) yes .
C(59) C(62) 1.544(4) yes .
C(60) C(62) 1.535(5) yes .
C(61) C(62) 1.533(5) yes .
O(5) C(63) 1.4298(11) yes 2_555
O(5) C(63) 1.4298(11) yes .
O(5) C(65) 1.4300(10) yes .
O(5) C(65) 1.4300(10) yes 2_555
O(5) C(67) 1.4311(11) yes .
O(5) C(67) 1.4311(11) yes 2_555
C(63) C(64) 1.5398(11) yes .
C(65) C(66) 1.5406(10) yes .
C(67) C(68) 1.5404(11) yes .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cl(1) C(35) 3.516(3) 1_556
Cl(3) C(14) 3.414(3) 2_556
Cl(6) C(45) 3.428(4) 2_665
Cl(6) C(47) 3.593(3) 2_665
Cl(6) C(64) 2.740(8) .
Cl(7) C(52) 3.595(4) 2_665
Cl(7) C(66) 3.517 2_555
C(8) C(39) 3.501(5) 2_655
C(8) C(52) 3.560(6) 1_445
C(9) C(38) 3.582(6) 2_655
C(9) C(39) 3.488(5) 2_655
C(9) C(52) 3.482(6) 1_445
C(14) Cl(3) 3.414(3) 2_556
C(25) C(64) 3.497(10) .
C(27) C(64) 3.381(13) .
C(33) C(48) 3.539(5) 2_665
C(35) Cl(1) 3.516(3) 1_554
C(38) C(9) 3.582(6) 2_655
C(39) C(8) 3.501(5) 2_655
C(39) C(9) 3.488(5) 2_655
C(40) C(40) 3.390(5) 2_765
C(40) C(41) 3.489(6) 2_765
C(40) C(46) 3.577(5) 2_765
C(40) C(47) 3.530(6) 2_765
C(41) C(40) 3.489(6) 2_765
C(41) C(68) 3.090(17) 1_655
C(42) C(68) 2.705(19) 1_655
C(42) C(66) 3.480 1_655
C(43) C(68) 3.59(2) 1_655
C(45) Cl(6) 3.428(4) 2_665
C(46) C(40) 3.577(5) 2_765
C(47) Cl(6) 3.593(3) 2_665
C(47) C(40) 3.530(6) 2_765
C(48) C(33) 3.539(5) 2_665
C(52) Cl(7) 3.595(4) 2_665
C(52) C(8) 3.560(6) 1_665
C(52) C(9) 3.482(6) 1_665
C(56) C(56) 3.585(4) 2_766
C(64) Cl(6) 2.740(8) .
C(64) C(25) 3.497(10) .
C(64) C(27) 3.381(13) .
C(68) C(41) 3.090(17) 1_455
C(68) C(42) 2.705(19) 1_455
C(68) C(43) 3.59(2) 1_455
C(66) Cl(7) 3.517 2_555
C(66) C(42) 3.480 1_455
Ti(2) H(67) 3.260 .
Cl(1) H(10) 2.858 2_656
Cl(1) H(13) 3.219 2_556
Cl(1) H(17) 3.051 2_556
Cl(1) H(35) 2.649 1_556
Cl(2) H(32) 2.960 2_666
Cl(2) H(61) 3.176 .
Cl(2) H(64) 3.127 .
Cl(3) H(1) 3.350 2_556
Cl(3) H(12) 2.728 2_556
Cl(3) H(13) 3.148 2_556
Cl(3) H(34) 3.595 1_556
Cl(3) H(51) 2.928 2_666
Cl(3) H(52) 3.493 2_666
Cl(3) H(60) 3.306 2_666
Cl(4) H(7) 3.121 .
Cl(4) H(8) 3.579 .
Cl(4) H(16) 3.499 1_655
Cl(4) H(41) 3.462 2_655
Cl(4) H(42) 3.426 2_655
Cl(4) H(43) 3.373 2_655
Cl(6) H(21) 3.148 .
Cl(6) H(22) 3.558 .
Cl(6) H(23) 2.930 .
Cl(6) H(44) 2.792 2_665
Cl(6) H(45) 2.890 2_665
Cl(6) H(67) 1.977 .
Cl(6) H(68) 2.792 .
Cl(6) H(69) 3.122 .
Cl(7) H(15) 3.135 2_555
Cl(7) H(45) 3.397 2_665
Cl(7) H(48) 2.989 2_665
Cl(7) H(49) 3.479 2_665
Cl(7) H(65) 2.906 .
Cl(7) H(67) 2.882 .
Cl(7) H(72) 3.164 2_555
Cl(7) H(74) 3.101 2_555
O(3) H(79) 3.429 1_655
O(5) H(49) 3.235 1_445
O(5) H(49) 3.235 2_665
C(1) H(50) 3.486 1_445
C(2) H(50) 3.445 1_445
C(2) H(52) 3.413 1_445
C(3) H(9) 3.489 2_656
C(3) H(11) 3.305 2_656
C(3) H(50) 3.284 1_445
C(3) H(52) 3.001 1_445
C(3) H(53) 3.427 1_445
C(3) H(54) 3.063 2_656
C(3) H(63) 3.095 2_656
C(4) H(11) 2.846 2_656
C(4) H(28) 3.245 1_545
C(4) H(50) 3.169 1_445
C(4) H(53) 3.095 1_445
C(4) H(54) 3.251 2_656
C(4) H(63) 3.299 2_656
C(5) H(11) 3.150 2_656
C(5) H(28) 3.310 1_545
C(5) H(29) 3.267 1_545
C(5) H(36) 3.403 2_655
C(5) H(50) 3.206 1_445
C(6) H(50) 3.375 1_445
C(7) H(36) 3.328 2_655
C(7) H(47) 3.355 1_445
C(8) H(36) 2.850 2_655
C(8) H(37) 3.415 2_655
C(8) H(46) 3.444 1_445
C(8) H(47) 2.842 1_445
C(9) H(36) 3.306 2_655
C(9) H(42) 3.315 2_655
C(9) H(47) 2.946 1_445
C(9) H(49) 3.282 1_445
C(9) H(66) 3.322 .
C(9) H(70) 3.404 2_555
C(9) H(75) 3.504 2_555
C(9) H(79) 3.238 2_555
C(10) H(42) 3.245 2_655
C(10) H(47) 3.529 1_445
C(10) H(66) 2.705 .
C(10) H(68) 3.505 .
C(10) H(70) 3.041 2_555
C(10) H(79) 3.302 2_555
C(11) H(66) 3.576 .
C(13) H(10) 3.541 2_656
C(13) H(63) 3.248 .
C(14) H(46) 3.476 1_445
C(14) H(47) 3.220 1_445
C(15) H(1) 3.109 2_556
C(15) H(47) 3.223 1_445
C(15) H(48) 3.543 1_445
C(16) H(1) 2.971 2_556
C(16) H(47) 3.390 1_445
C(16) H(48) 3.050 1_445
C(17) H(1) 3.269 2_556
C(17) H(48) 3.296 1_445
C(17) H(74) 3.463 .
C(18) H(55) 3.184 1_455
C(18) H(73) 3.387 .
C(18) H(74) 3.123 .
C(18) H(78) 3.545 .
C(20) H(1) 3.520 2_556
C(23) H(40) 3.415 1_455
C(23) H(55) 3.284 1_455
C(23) H(57) 3.287 1_455
C(23) H(73) 2.967 .
C(23) H(77) 3.427 .
C(23) H(78) 3.567 .
C(24) H(37) 3.082 2_665
C(24) H(39) 3.397 1_455
C(24) H(57) 3.298 1_455
C(25) H(39) 3.312 1_455
C(25) H(44) 3.217 2_665
C(25) H(68) 3.216 .
C(25) H(69) 3.018 .
C(26) H(58) 3.277 .
C(26) H(64) 3.237 .
C(26) H(68) 2.934 .
C(26) H(69) 3.493 .
C(27) H(68) 2.587 .
C(27) H(69) 3.332 .
C(28) H(52) 3.466 2_666
C(28) H(61) 3.330 2_666
C(29) H(3) 3.299 1_565
C(29) H(4) 3.123 1_565
C(29) H(37) 3.445 2_665
C(29) H(53) 3.578 1_455
C(29) H(57) 3.263 1_455
C(30) H(58) 3.215 .
C(30) H(60) 3.500 .
C(30) H(64) 3.132 .
C(31) H(3) 3.474 1_565
C(31) H(61) 3.248 2_666
C(32) H(22) 3.067 2_665
C(33) H(22) 3.110 2_665
C(33) H(48) 3.514 2_665
C(34) H(13) 3.333 2_555
C(34) H(15) 3.472 2_555
C(34) H(22) 3.150 2_665
C(34) H(31) 3.201 2_665
C(34) H(58) 3.295 2_665
C(35) H(13) 3.547 2_555
C(35) H(15) 3.324 2_555
C(35) H(17) 3.211 2_555
C(35) H(22) 3.154 2_665
C(35) H(29) 3.015 2_665
C(35) H(31) 3.143 2_665
C(36) H(4) 3.294 2_655
C(36) H(15) 3.477 2_555
C(36) H(17) 3.523 2_555
C(36) H(22) 3.117 2_665
C(36) H(29) 2.908 2_665
C(37) H(22) 3.077 2_665
C(38) H(6) 3.079 2_655
C(39) H(5) 2.970 2_655
C(39) H(6) 2.947 2_655
C(39) H(20) 3.057 2_665
C(39) H(39) 3.460 2_765
C(40) H(5) 3.373 2_655
C(40) H(6) 2.950 2_655
C(40) H(38) 3.544 2_765
C(40) H(77) 3.444 1_655
C(41) H(6) 3.091 2_655
C(41) H(20) 3.381 1_655
C(41) H(21) 3.561 1_655
C(41) H(38) 3.453 2_765
C(41) H(69) 3.589 1_655
C(41) H(71) 3.391 1_655
C(41) H(73) 3.448 1_655
C(41) H(75) 3.523 1_655
C(41) H(77) 2.234 1_655
C(41) H(79) 3.191 1_655
C(42) H(6) 3.204 2_655
C(42) H(18) 3.502 1_655
C(42) H(20) 3.600 1_655
C(42) H(71) 3.490 1_655
C(42) H(72) 3.197 1_655
C(42) H(73) 2.981 1_655
C(42) H(77) 2.020 1_655
C(42) H(78) 3.161 1_655
C(42) H(79) 2.624 1_655
C(43) H(6) 3.168 2_655
C(43) H(77) 3.164 1_655
C(43) H(79) 3.142 1_655
C(44) H(7) 3.533 2_655
C(44) H(43) 3.019 2_655
C(44) H(72) 3.034 1_655
C(44) H(79) 2.904 1_655
C(45) H(22) 3.569 2_665
C(45) H(38) 3.237 2_765
C(45) H(39) 3.528 2_765
C(46) H(33) 2.909 2_665
C(46) H(38) 2.727 2_765
C(47) H(33) 2.743 2_665
C(47) H(38) 2.904 2_765
C(47) H(39) 3.443 2_765
C(47) H(67) 3.309 2_665
C(47) H(75) 3.516 2_665
C(48) H(5) 3.387 1_665
C(48) H(33) 2.814 2_665
C(48) H(38) 3.331 2_765
C(49) H(5) 3.150 1_665
C(49) H(33) 3.033 2_665
C(49) H(34) 3.158 2_665
C(49) H(38) 3.542 2_765
C(50) H(33) 3.237 2_665
C(50) H(34) 3.558 2_665
C(50) H(38) 3.453 2_765
C(51) H(33) 3.163 2_665
C(51) H(38) 3.010 2_765
C(52) H(5) 3.590 1_665
C(52) H(6) 3.453 1_665
C(52) H(33) 3.599 2_665
C(52) H(74) 3.303 1_665
C(52) H(75) 3.112 2_665
C(55) H(26) 3.533 2_666
C(55) H(54) 3.575 2_766
C(56) H(2) 3.117 2_656
C(56) H(26) 3.558 1_655
C(56) H(28) 3.478 1_655
C(56) H(53) 3.384 2_766
C(56) H(54) 2.940 2_766
C(57) H(2) 3.114 2_656
C(57) H(14) 3.555 1_655
C(57) H(19) 3.012 1_655
C(58) H(19) 2.942 1_655
C(58) H(28) 3.372 1_655
C(59) H(23) 2.914 .
C(60) H(26) 3.569 2_666
C(60) H(27) 3.484 2_666
C(60) H(30) 3.393 .
C(60) H(32) 3.317 2_666
C(61) H(2) 3.227 2_656
C(61) H(9) 3.243 .
C(62) H(23) 3.274 .
C(62) H(30) 3.179 .
C(63) H(7) 2.908 .
C(63) H(25) 3.373 .
C(63) H(49) 3.348 2_665
C(64) H(7) 3.364 .
C(64) H(21) 2.670 .
C(64) H(23) 3.369 .
C(64) H(25) 2.510 .
C(64) H(45) 2.970 2_665
C(65) H(6) 3.502 2_555
C(65) H(7) 3.255 2_555
C(65) H(49) 3.598 1_445
C(65) H(49) 3.476 2_665
C(67) H(6) 3.530 2_555
C(67) H(49) 3.077 2_665
C(68) H(6) 3.207 2_555
C(68) H(7) 3.556 2_555
C(68) H(18) 2.951 .
C(68) H(39) 3.048 1_455
C(68) H(40) 2.355 1_455
C(68) H(41) 2.823 1_455
H(1) Cl(3) 3.350 2_556
H(1) C(15) 3.109 2_556
H(1) C(16) 2.971 2_556
H(1) C(17) 3.269 2_556
H(1) C(20) 3.520 2_556
H(1) H(13) 3.247 2_556
H(1) H(52) 3.531 1_445
H(2) C(56) 3.117 2_656
H(2) C(57) 3.114 2_656
H(2) C(61) 3.227 2_656
H(2) H(9) 3.491 2_656
H(2) H(26) 3.556 2_556
H(2) H(52) 2.826 1_445
H(2) H(53) 3.391 1_445
H(2) H(53) 3.569 2_656
H(2) H(54) 2.394 2_656
H(2) H(55) 2.692 2_656
H(2) H(63) 2.535 2_656
H(3) C(29) 3.299 1_545
H(3) C(31) 3.474 1_545
H(3) H(11) 2.913 2_656
H(3) H(28) 2.779 1_545
H(3) H(29) 3.248 1_545
H(3) H(32) 2.809 1_545
H(3) H(50) 3.596 1_445
H(3) H(53) 2.816 1_445
H(3) H(54) 2.783 2_656
H(3) H(61) 2.885 2_656
H(3) H(63) 2.925 2_656
H(4) C(29) 3.123 1_545
H(4) C(36) 3.294 2_655
H(4) H(11) 3.404 2_656
H(4) H(28) 2.892 1_545
H(4) H(29) 2.479 1_545
H(4) H(35) 3.212 2_655
H(4) H(36) 2.553 2_655
H(5) C(39) 2.970 2_655
H(5) C(40) 3.373 2_655
H(5) C(48) 3.387 1_445
H(5) C(49) 3.150 1_445
H(5) C(52) 3.590 1_445
H(5) H(36) 2.787 2_655
H(5) H(37) 2.728 2_655
H(5) H(38) 3.418 2_655
H(5) H(46) 2.967 1_445
H(5) H(47) 3.014 1_445
H(5) H(50) 3.482 1_445
H(6) C(38) 3.079 2_655
H(6) C(39) 2.947 2_655
H(6) C(40) 2.950 2_655
H(6) C(41) 3.091 2_655
H(6) C(42) 3.204 2_655
H(6) C(43) 3.168 2_655
H(6) C(52) 3.453 1_445
H(6) C(65) 3.502 2_555
H(6) C(67) 3.530 2_555
H(6) C(68) 3.207 2_555
H(6) H(36) 3.536 2_655
H(6) H(37) 3.423 2_655
H(6) H(38) 3.418 2_655
H(6) H(41) 3.388 2_655
H(6) H(42) 3.157 2_655
H(6) H(47) 3.172 1_445
H(6) H(49) 3.096 1_445
H(6) H(66) 3.290 .
H(6) H(70) 3.043 2_555
H(6) H(71) 2.970 2_555
H(6) H(75) 2.911 2_555
H(6) H(77) 3.232 2_555
H(6) H(79) 2.575 2_555
H(7) Cl(4) 3.121 .
H(7) C(44) 3.533 2_655
H(7) C(63) 2.908 .
H(7) C(64) 3.364 .
H(7) C(65) 3.255 2_555
H(7) C(68) 3.556 2_555
H(7) H(41) 3.117 2_655
H(7) H(42) 3.036 2_655
H(7) H(65) 2.832 .
H(7) H(66) 2.142 .
H(7) H(68) 2.948 .
H(7) H(70) 2.314 2_555
H(7) H(71) 3.396 2_555
H(7) H(72) 3.550 2_555
H(7) H(75) 3.513 2_555
H(7) H(79) 2.714 2_555
H(8) Cl(4) 3.579 .
H(8) H(62) 3.066 .
H(8) H(64) 3.183 .
H(8) H(68) 3.297 .
H(9) C(3) 3.489 2_656
H(9) C(61) 3.243 .
H(9) H(2) 3.491 2_656
H(9) H(16) 3.480 1_655
H(9) H(17) 3.145 1_655
H(9) H(62) 3.085 .
H(9) H(63) 2.532 .
H(10) Cl(1) 2.858 2_656
H(10) C(13) 3.541 2_656
H(10) H(10) 2.978 2_656
H(10) H(11) 3.236 2_656
H(10) H(17) 3.492 1_655
H(11) C(3) 3.305 2_656
H(11) C(4) 2.846 2_656
H(11) C(5) 3.150 2_656
H(11) H(3) 2.913 2_656
H(11) H(4) 3.404 2_656
H(11) H(10) 3.236 2_656
H(11) H(63) 3.149 .
H(12) Cl(3) 2.728 2_556
H(12) H(46) 2.788 1_445
H(12) H(47) 3.169 1_445
H(12) H(50) 3.443 1_445
H(12) H(51) 3.027 1_445
H(13) Cl(1) 3.219 2_556
H(13) Cl(3) 3.148 2_556
H(13) C(34) 3.333 2_555
H(13) C(35) 3.547 2_555
H(13) H(1) 3.247 2_556
H(13) H(34) 2.953 2_555
H(13) H(35) 3.346 2_555
H(13) H(47) 3.554 1_445
H(13) H(48) 3.099 1_445
H(14) C(57) 3.555 1_455
H(14) H(55) 2.650 1_455
H(14) H(72) 3.573 .
H(14) H(73) 2.965 .
H(14) H(74) 3.043 .
H(14) H(78) 3.152 .
H(14) C(66) 3.365 .
H(15) Cl(7) 3.135 2_555
H(15) C(34) 3.472 2_555
H(15) C(35) 3.324 2_555
H(15) C(36) 3.477 2_555
H(15) H(42) 3.169 2_555
H(15) H(43) 3.562 2_555
H(15) H(48) 3.200 1_445
H(15) H(74) 3.487 .
H(16) Cl(4) 3.499 1_455
H(16) H(9) 3.480 1_455
H(16) H(42) 3.537 2_555
H(16) H(55) 3.535 1_455
H(16) H(62) 3.189 1_455
H(17) Cl(1) 3.051 2_556
H(17) C(35) 3.211 2_555
H(17) C(36) 3.523 2_555
H(17) H(9) 3.145 1_455
H(17) H(10) 3.492 1_455
H(17) H(35) 3.090 2_555
H(18) C(42) 3.502 1_455
H(18) C(68) 2.951 .
H(18) H(39) 3.263 1_455
H(18) H(40) 2.728 1_455
H(18) H(68) 3.568 .
H(18) H(69) 3.001 .
H(18) H(72) 3.415 .
H(18) H(73) 1.987 .
H(18) H(74) 3.111 .
H(18) H(76) 3.193 .
H(18) H(77) 2.491 .
H(18) H(78) 2.609 .
H(18) C(66) 2.903 .
H(19) C(57) 3.012 1_455
H(19) C(58) 2.942 1_455
H(19) H(40) 3.407 1_455
H(19) H(53) 3.532 1_455
H(19) H(55) 2.325 1_455
H(19) H(56) 2.902 1_455
H(19) H(57) 2.520 1_455
H(19) H(73) 3.348 .
H(20) C(39) 3.057 2_665
H(20) C(41) 3.381 1_455
H(20) C(42) 3.600 1_455
H(20) H(37) 2.248 2_665
H(20) H(39) 2.817 1_455
H(20) H(40) 3.244 1_455
H(20) H(57) 2.930 1_455
H(21) Cl(6) 3.148 .
H(21) C(41) 3.561 1_455
H(21) C(64) 2.670 .
H(21) H(39) 2.636 1_455
H(21) H(44) 2.774 2_665
H(21) H(45) 3.528 2_665
H(21) H(67) 2.922 .
H(21) H(68) 2.604 .
H(21) H(69) 2.092 .
H(21) H(73) 3.486 .
H(21) H(76) 3.166 .
H(21) H(77) 3.212 .
H(22) Cl(6) 3.558 .
H(22) C(32) 3.067 2_665
H(22) C(33) 3.110 2_665
H(22) C(34) 3.150 2_665
H(22) C(35) 3.154 2_665
H(22) C(36) 3.117 2_665
H(22) C(37) 3.077 2_665
H(22) C(45) 3.569 2_665
H(22) H(37) 3.296 2_665
H(22) H(39) 3.544 1_455
H(22) H(44) 2.741 2_665
H(23) Cl(6) 2.930 .
H(23) C(59) 2.914 .
H(23) C(62) 3.274 .
H(23) C(64) 3.369 .
H(23) H(58) 2.555 .
H(23) H(59) 2.631 .
H(23) H(64) 2.687 .
H(23) H(67) 3.477 .
H(23) H(68) 2.667 .
H(23) H(69) 3.487 .
H(24) H(64) 3.095 .
H(24) H(68) 2.983 .
H(25) C(63) 3.373 .
H(25) C(64) 2.510 .
H(25) H(66) 3.075 .
H(25) H(67) 3.258 .
H(25) H(68) 1.764 .
H(25) H(69) 2.518 .
H(25) H(73) 3.232 .
H(25) H(76) 2.800 .
H(26) C(55) 3.533 2_666
H(26) C(56) 3.558 1_455
H(26) C(60) 3.569 2_666
H(26) H(2) 3.556 2_556
H(26) H(52) 2.781 2_666
H(26) H(53) 3.004 1_455
H(26) H(54) 3.562 1_455
H(26) H(55) 2.957 1_455
H(26) H(61) 3.069 2_666
H(27) C(60) 3.484 2_666
H(27) H(52) 3.262 2_666
H(27) H(60) 3.090 2_666
H(27) H(61) 3.143 2_666
H(28) C(4) 3.245 1_565
H(28) C(5) 3.310 1_565
H(28) C(56) 3.478 1_455
H(28) C(58) 3.372 1_455
H(28) H(3) 2.779 1_565
H(28) H(4) 2.892 1_565
H(28) H(37) 3.577 2_665
H(28) H(50) 3.590 1_455
H(28) H(53) 2.636 1_455
H(28) H(55) 3.431 1_455
H(28) H(57) 2.492 1_455
H(29) C(5) 3.267 1_565
H(29) C(35) 3.015 2_665
H(29) C(36) 2.908 2_665
H(29) H(3) 3.248 1_565
H(29) H(4) 2.479 1_565
H(29) H(35) 2.974 2_665
H(29) H(36) 2.791 2_665
H(29) H(37) 3.078 2_665
H(30) C(60) 3.393 .
H(30) C(62) 3.179 .
H(30) H(58) 3.151 .
H(30) H(60) 2.882 .
H(30) H(64) 2.457 .
H(31) C(34) 3.201 2_665
H(31) C(35) 3.143 2_665
H(31) H(34) 3.150 2_665
H(31) H(35) 3.049 2_665
H(31) H(58) 2.779 .
H(31) H(60) 3.200 .
H(31) H(64) 3.370 .
H(32) Cl(2) 2.960 2_666
H(32) C(60) 3.317 2_666
H(32) H(3) 2.809 1_565
H(32) H(60) 3.401 2_666
H(32) H(61) 2.435 2_666
H(33) C(46) 2.909 2_665
H(33) C(47) 2.743 2_665
H(33) C(48) 2.814 2_665
H(33) C(49) 3.033 2_665
H(33) C(50) 3.237 2_665
H(33) C(51) 3.163 2_665
H(33) C(52) 3.599 2_665
H(33) H(45) 3.191 2_665
H(33) H(46) 3.599 2_665
H(33) H(48) 3.262 2_665
H(33) H(58) 3.490 2_665
H(34) Cl(3) 3.595 1_554
H(34) C(49) 3.158 2_665
H(34) C(50) 3.558 2_665
H(34) H(13) 2.953 2_555
H(34) H(31) 3.150 2_665
H(34) H(46) 3.083 2_665
H(34) H(48) 3.501 2_665
H(34) H(51) 3.017 2_665
H(34) H(58) 2.767 2_665
H(35) Cl(1) 2.649 1_554
H(35) H(4) 3.212 2_655
H(35) H(13) 3.346 2_555
H(35) H(17) 3.090 2_555
H(35) H(29) 2.974 2_665
H(35) H(31) 3.049 2_665
H(36) C(5) 3.403 2_655
H(36) C(7) 3.328 2_655
H(36) C(8) 2.850 2_655
H(36) C(9) 3.306 2_655
H(36) H(4) 2.553 2_655
H(36) H(5) 2.787 2_655
H(36) H(6) 3.536 2_655
H(36) H(29) 2.791 2_665
H(37) C(8) 3.415 2_655
H(37) C(24) 3.082 2_665
H(37) C(29) 3.445 2_665
H(37) H(5) 2.728 2_655
H(37) H(6) 3.423 2_655
H(37) H(20) 2.248 2_665
H(37) H(22) 3.296 2_665
H(37) H(28) 3.577 2_665
H(37) H(29) 3.078 2_665
H(37) H(39) 3.379 2_765
H(38) C(40) 3.544 2_765
H(38) C(41) 3.453 2_765
H(38) C(45) 3.237 2_765
H(38) C(46) 2.727 2_765
H(38) C(47) 2.904 2_765
H(38) C(48) 3.331 2_765
H(38) C(49) 3.542 2_765
H(38) C(50) 3.453 2_765
H(38) C(51) 3.010 2_765
H(38) H(5) 3.418 2_655
H(38) H(6) 3.418 2_655
H(38) H(44) 3.434 2_765
H(38) H(45) 3.291 2_765
H(39) C(24) 3.397 1_655
H(39) C(25) 3.312 1_655
H(39) C(39) 3.460 2_765
H(39) C(45) 3.528 2_765
H(39) C(47) 3.443 2_765
H(39) C(68) 3.048 1_655
H(39) H(18) 3.263 1_655
H(39) H(20) 2.817 1_655
H(39) H(21) 2.636 1_655
H(39) H(22) 3.544 1_655
H(39) H(37) 3.379 2_765
H(39) H(44) 3.066 2_765
H(39) H(45) 3.138 2_765
H(39) H(69) 2.878 1_655
H(39) H(71) 3.208 1_655
H(39) H(73) 3.228 1_655
H(39) H(75) 3.295 1_655
H(39) H(76) 3.533 1_655
H(39) H(77) 2.115 1_655
H(39) H(79) 3.420 1_655
H(40) C(23) 3.415 1_655
H(40) C(68) 2.355 1_655
H(40) H(18) 2.728 1_655
H(40) H(19) 3.407 1_655
H(40) H(20) 3.244 1_655
H(40) H(71) 3.385 1_655
H(40) H(72) 2.670 1_655
H(40) H(73) 2.319 1_655
H(40) H(77) 1.719 1_655
H(40) H(78) 2.541 1_655
H(40) H(79) 2.482 1_655
H(40) C(66) 2.906 1_655
H(41) Cl(4) 3.462 2_655
H(41) C(68) 2.823 1_655
H(41) H(6) 3.388 2_655
H(41) H(7) 3.117 2_655
H(41) H(43) 2.799 2_655
H(41) H(70) 3.154 1_655
H(41) H(72) 2.072 1_655
H(41) H(73) 3.343 1_655
H(41) H(77) 3.162 1_655
H(41) H(78) 2.898 1_655
H(41) H(79) 2.057 1_655
H(41) C(66) 3.003 1_655
H(42) Cl(4) 3.426 2_655
H(42) C(9) 3.315 2_655
H(42) C(10) 3.245 2_655
H(42) H(6) 3.157 2_655
H(42) H(7) 3.036 2_655
H(42) H(15) 3.169 2_555
H(42) H(16) 3.537 2_555
H(42) H(72) 3.575 1_655
H(42) H(79) 3.129 1_655
H(43) Cl(4) 3.373 2_655
H(43) C(44) 3.019 2_655
H(43) H(15) 3.562 2_555
H(43) H(41) 2.799 2_655
H(43) H(43) 2.380 2_655
H(43) H(72) 3.507 1_655
H(43) H(72) 3.481 2_555
H(44) Cl(6) 2.792 2_665
H(44) C(25) 3.217 2_665
H(44) H(21) 2.774 2_665
H(44) H(22) 2.741 2_665
H(44) H(38) 3.434 2_765
H(44) H(39) 3.066 2_765
H(44) H(67) 3.484 2_665
H(44) H(69) 3.576 2_665
H(45) Cl(6) 2.890 2_665
H(45) Cl(7) 3.397 2_665
H(45) C(64) 2.970 2_665
H(45) H(21) 3.528 2_665
H(45) H(33) 3.191 2_665
H(45) H(38) 3.291 2_765
H(45) H(39) 3.138 2_765
H(45) H(67) 2.376 2_665
H(45) H(69) 2.755 2_665
H(45) H(71) 3.439 2_665
H(45) H(75) 2.894 2_665
H(45) H(76) 3.521 2_665
H(46) C(8) 3.444 1_665
H(46) C(14) 3.476 1_665
H(46) H(5) 2.967 1_665
H(46) H(12) 2.788 1_665
H(46) H(33) 3.599 2_665
H(46) H(34) 3.083 2_665
H(47) C(7) 3.355 1_665
H(47) C(8) 2.842 1_665
H(47) C(9) 2.946 1_665
H(47) C(10) 3.529 1_665
H(47) C(14) 3.220 1_665
H(47) C(15) 3.223 1_665
H(47) C(16) 3.390 1_665
H(47) H(5) 3.014 1_665
H(47) H(6) 3.172 1_665
H(47) H(12) 3.169 1_665
H(47) H(13) 3.554 1_665
H(47) H(75) 3.548 2_665
H(48) Cl(7) 2.989 2_665
H(48) C(15) 3.543 1_665
H(48) C(16) 3.050 1_665
H(48) C(17) 3.296 1_665
H(48) C(33) 3.514 2_665
H(48) H(13) 3.099 1_665
H(48) H(15) 3.200 1_665
H(48) H(33) 3.262 2_665
H(48) H(34) 3.501 2_665
H(48) H(74) 2.891 1_665
H(49) Cl(7) 3.479 2_665
H(49) O(5) 3.235 1_665
H(49) C(9) 3.282 1_665
H(49) C(63) 3.348 2_665
H(49) C(65) 3.598 1_665
H(49) C(65) 3.476 2_665
H(49) C(67) 3.077 2_665
H(49) H(6) 3.096 1_665
H(49) H(65) 3.103 2_665
H(49) H(66) 3.074 1_665
H(49) H(67) 3.359 2_665
H(49) H(69) 3.587 2_665
H(49) H(70) 3.521 2_665
H(49) H(71) 2.846 2_665
H(49) H(74) 2.901 1_665
H(49) H(75) 2.163 2_665
H(49) H(76) 3.507 2_665
H(50) C(1) 3.486 1_665
H(50) C(2) 3.445 1_665
H(50) C(3) 3.284 1_665
H(50) C(4) 3.169 1_665
H(50) C(5) 3.206 1_665
H(50) C(6) 3.375 1_665
H(50) H(3) 3.596 1_665
H(50) H(5) 3.482 1_665
H(50) H(12) 3.443 1_665
H(50) H(28) 3.590 1_655
H(51) Cl(3) 2.928 2_666
H(51) H(12) 3.027 1_665
H(51) H(34) 3.017 2_665
H(52) Cl(3) 3.493 2_666
H(52) C(2) 3.413 1_665
H(52) C(3) 3.001 1_665
H(52) C(28) 3.466 2_666
H(52) H(1) 3.531 1_665
H(52) H(2) 2.826 1_665
H(52) H(26) 2.781 2_666
H(52) H(27) 3.262 2_666
H(52) H(53) 3.548 2_766
H(52) H(54) 3.121 2_766
H(53) C(3) 3.427 1_665
H(53) C(4) 3.095 1_665
H(53) C(29) 3.578 1_655
H(53) C(56) 3.384 2_766
H(53) H(2) 3.391 1_665
H(53) H(2) 3.569 2_656
H(53) H(3) 2.816 1_665
H(53) H(19) 3.532 1_655
H(53) H(26) 3.004 1_655
H(53) H(28) 2.636 1_655
H(53) H(52) 3.548 2_766
H(53) H(53) 3.466 2_766
H(53) H(54) 2.574 2_766
H(54) C(3) 3.063 2_656
H(54) C(4) 3.251 2_656
H(54) C(55) 3.575 2_766
H(54) C(56) 2.940 2_766
H(54) H(2) 2.394 2_656
H(54) H(3) 2.783 2_656
H(54) H(26) 3.562 1_655
H(54) H(52) 3.121 2_766
H(54) H(53) 2.574 2_766
H(54) H(54) 2.528 2_766
H(55) C(18) 3.184 1_655
H(55) C(23) 3.284 1_655
H(55) H(2) 2.692 2_656
H(55) H(14) 2.650 1_655
H(55) H(16) 3.535 1_655
H(55) H(19) 2.325 1_655
H(55) H(26) 2.957 1_655
H(55) H(28) 3.431 1_655
H(56) H(19) 2.902 1_655
H(57) C(23) 3.287 1_655
H(57) C(24) 3.298 1_655
H(57) C(29) 3.263 1_655
H(57) H(19) 2.520 1_655
H(57) H(20) 2.930 1_655
H(57) H(28) 2.492 1_655
H(58) C(26) 3.277 .
H(58) C(30) 3.215 .
H(58) C(34) 3.295 2_665
H(58) H(23) 2.555 .
H(58) H(30) 3.151 .
H(58) H(31) 2.779 .
H(58) H(33) 3.490 2_665
H(58) H(34) 2.767 2_665
H(59) H(23) 2.631 .
H(60) Cl(3) 3.306 2_666
H(60) C(30) 3.500 .
H(60) H(27) 3.090 2_666
H(60) H(30) 2.882 .
H(60) H(31) 3.200 .
H(60) H(32) 3.401 2_666
H(61) Cl(2) 3.176 .
H(61) C(28) 3.330 2_666
H(61) C(31) 3.248 2_666
H(61) H(3) 2.885 2_656
H(61) H(26) 3.069 2_666
H(61) H(27) 3.143 2_666
H(61) H(32) 2.435 2_666
H(62) H(8) 3.066 .
H(62) H(9) 3.085 .
H(62) H(16) 3.189 1_655
H(63) C(3) 3.095 2_656
H(63) C(4) 3.299 2_656
H(63) C(13) 3.248 .
H(63) H(2) 2.535 2_656
H(63) H(3) 2.925 2_656
H(63) H(9) 2.532 .
H(63) H(11) 3.149 .
H(64) Cl(2) 3.127 .
H(64) C(26) 3.237 .
H(64) C(30) 3.132 .
H(64) H(8) 3.183 .
H(64) H(23) 2.687 .
H(64) H(24) 3.095 .
H(64) H(30) 2.457 .
H(64) H(31) 3.370 .
H(65) Cl(7) 2.906 .
H(65) H(7) 2.832 .
H(65) H(49) 3.103 2_665
H(66) C(9) 3.322 .
H(66) C(10) 2.705 .
H(66) C(11) 3.576 .
H(66) H(6) 3.290 .
H(66) H(7) 2.142 .
H(66) H(25) 3.075 .
H(66) H(49) 3.074 1_445
H(67) Ti(2) 3.260 .
H(67) Cl(6) 1.977 .
H(67) Cl(7) 2.882 .
H(67) C(47) 3.309 2_665
H(67) H(21) 2.922 .
H(67) H(23) 3.477 .
H(67) H(25) 3.258 .
H(67) H(44) 3.484 2_665
H(67) H(45) 2.376 2_665
H(67) H(49) 3.359 2_665
H(68) Cl(6) 2.792 .
H(68) C(10) 3.505 .
H(68) C(25) 3.216 .
H(68) C(26) 2.934 .
H(68) C(27) 2.587 .
H(68) H(7) 2.948 .
H(68) H(8) 3.297 .
H(68) H(18) 3.568 .
H(68) H(21) 2.604 .
H(68) H(23) 2.667 .
H(68) H(24) 2.983 .
H(68) H(25) 1.764 .
H(69) Cl(6) 3.122 .
H(69) C(25) 3.018 .
H(69) C(26) 3.493 .
H(69) C(27) 3.332 .
H(69) C(41) 3.589 1_455
H(69) H(18) 3.001 .
H(69) H(21) 2.092 .
H(69) H(23) 3.487 .
H(69) H(25) 2.518 .
H(69) H(39) 2.878 1_455
H(69) H(44) 3.576 2_665
H(69) H(45) 2.755 2_665
H(69) H(49) 3.587 2_665
H(70) C(9) 3.404 2_555
H(70) C(10) 3.041 2_555
H(70) H(6) 3.043 2_555
H(70) H(7) 2.314 2_555
H(70) H(41) 3.154 1_455
H(70) H(49) 3.521 2_665
H(71) C(41) 3.391 1_455
H(71) C(42) 3.490 1_455
H(71) H(6) 2.970 2_555
H(71) H(7) 3.396 2_555
H(71) H(39) 3.208 1_455
H(71) H(40) 3.385 1_455
H(71) H(45) 3.439 2_665
H(71) H(49) 2.846 2_665
H(72) Cl(7) 3.164 2_555
H(72) C(42) 3.197 1_455
H(72) C(44) 3.034 1_455
H(72) H(7) 3.550 2_555
H(72) H(14) 3.573 .
H(72) H(18) 3.415 .
H(72) H(40) 2.670 1_455
H(72) H(41) 2.072 1_455
H(72) H(42) 3.575 1_455
H(72) H(43) 3.507 1_455
H(72) H(43) 3.481 2_555
H(73) C(18) 3.387 .
H(73) C(23) 2.967 .
H(73) C(41) 3.448 1_455
H(73) C(42) 2.981 1_455
H(73) H(14) 2.965 .
H(73) H(18) 1.987 .
H(73) H(19) 3.348 .
H(73) H(21) 3.486 .
H(73) H(25) 3.232 .
H(73) H(39) 3.228 1_455
H(73) H(40) 2.319 1_455
H(73) H(41) 3.343 1_455
H(74) Cl(7) 3.101 2_555
H(74) C(17) 3.463 .
H(74) C(18) 3.123 .
H(74) C(52) 3.303 1_445
H(74) H(14) 3.043 .
H(74) H(15) 3.487 .
H(74) H(18) 3.111 .
H(74) H(48) 2.891 1_445
H(74) H(49) 2.901 1_445
H(75) C(9) 3.504 2_555
H(75) C(41) 3.523 1_455
H(75) C(47) 3.516 2_665
H(75) C(52) 3.112 2_665
H(75) H(6) 2.911 2_555
H(75) H(7) 3.513 2_555
H(75) H(39) 3.295 1_455
H(75) H(45) 2.894 2_665
H(75) H(47) 3.548 2_665
H(75) H(49) 2.163 2_665
H(76) H(18) 3.193 .
H(76) H(21) 3.166 .
H(76) H(25) 2.800 .
H(76) H(39) 3.533 1_455
H(76) H(45) 3.521 2_665
H(76) H(49) 3.507 2_665
H(77) C(23) 3.427 .
H(77) C(40) 3.444 1_455
H(77) C(41) 2.234 1_455
H(77) C(42) 2.020 1_455
H(77) C(43) 3.164 1_455
H(77) H(6) 3.232 2_555
H(77) H(18) 2.491 .
H(77) H(21) 3.212 .
H(77) H(39) 2.115 1_455
H(77) H(40) 1.719 1_455
H(77) H(41) 3.162 1_455
H(78) C(18) 3.545 .
H(78) C(23) 3.567 .
H(78) C(42) 3.161 1_455
H(78) H(14) 3.152 .
H(78) H(18) 2.609 .
H(78) H(40) 2.541 1_455
H(78) H(41) 2.898 1_455
H(79) O(3) 3.429 1_455
H(79) C(9) 3.238 2_555
H(79) C(10) 3.302 2_555
H(79) C(41) 3.191 1_455
H(79) C(42) 2.624 1_455
H(79) C(43) 3.142 1_455
H(79) C(44) 2.904 1_455
H(79) H(6) 2.575 2_555
H(79) H(7) 2.714 2_555
H(79) H(39) 3.420 1_455
H(79) H(40) 2.482 1_455
H(79) H(41) 2.057 1_455
H(79) H(42) 3.129 1_455
C(66) H(14) 3.365 .
C(66) H(18) 2.903 .
C(66) H(40) 2.906 1_455
C(66) H(41) 3.003 1_455
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_3
_geom_torsion_site_symmetry_4
Cl(1) Ti(1) O(1) C(12) 131.3(2) . . .
Cl(1) Ti(1) O(1) C(13) -43.1(2) . . .
Cl(1) Ti(1) O(2) C(20) 40.3(6) . . .
Cl(1) Ti(1) N(1) C(1) -31.5(2) . . .
Cl(1) Ti(1) N(1) C(14) 149.6(2) . . .
Cl(2) Ti(1) O(1) C(12) -131.5(2) . . .
Cl(2) Ti(1) O(1) C(13) 54.1(2) . . .
Cl(2) Ti(1) O(2) C(20) -152.7(3) . . .
Cl(2) Ti(1) N(1) C(1) 67.2(4) . . .
Cl(2) Ti(1) N(1) C(14) -111.7(4) . . .
Cl(3) Ti(1) O(1) C(12) 68.5(7) . . .
Cl(3) Ti(1) O(1) C(13) -105.9(5) . . .
Cl(3) Ti(1) O(2) C(20) -52.7(3) . . .
Cl(3) Ti(1) N(1) C(1) -122.3(2) . . .
Cl(3) Ti(1) N(1) C(14) 58.8(2) . . .
O(1) Ti(1) O(2) C(20) 120.8(3) . . .
O(2) Ti(1) O(1) C(12) -34.0(2) . . .
O(2) Ti(1) O(1) C(13) 151.6(2) . . .
O(1) Ti(1) N(1) C(1) 55.0(2) . . .
O(1) Ti(1) N(1) C(14) -123.9(2) . . .
N(1) Ti(1) O(1) C(12) 45.3(2) . . .
N(1) Ti(1) O(1) C(13) -129.1(2) . . .
O(2) Ti(1) N(1) C(1) 149.1(2) . . .
O(2) Ti(1) N(1) C(14) -29.8(2) . . .
N(1) Ti(1) O(2) C(20) 42.7(3) . . .
Cl(4) Ti(2) O(3) C(43) -132.7(2) . . .
Cl(4) Ti(2) O(3) C(44) 54.6(2) . . .
Cl(4) Ti(2) O(4) C(51) -155.7(3) . . .
Cl(4) Ti(2) N(2) C(32) 75.4(3) . . .
Cl(4) Ti(2) N(2) C(45) -100.9(4) . . .
Cl(6) Ti(2) O(3) C(43) 73.5(4) . . .
Cl(6) Ti(2) O(3) C(44) -99.2(5) . . .
Cl(6) Ti(2) O(4) C(51) -54.0(3) . . .
Cl(6) Ti(2) N(2) C(32) -117.3(2) . . .
Cl(6) Ti(2) N(2) C(45) 66.3(3) . . .
Cl(7) Ti(2) O(3) C(43) 130.3(2) . . .
Cl(7) Ti(2) O(3) C(44) -42.4(2) . . .
Cl(7) Ti(2) O(4) C(51) 29.2(7) . . .
Cl(7) Ti(2) N(2) C(32) -27.6(2) . . .
Cl(7) Ti(2) N(2) C(45) 156.0(3) . . .
O(3) Ti(2) O(4) C(51) 118.5(3) . . .
O(4) Ti(2) O(3) C(43) -37.2(2) . . .
O(4) Ti(2) O(3) C(44) 150.2(2) . . .
O(3) Ti(2) N(2) C(32) 58.5(2) . . .
O(3) Ti(2) N(2) C(45) -117.9(3) . . .
N(2) Ti(2) O(3) C(43) 42.1(2) . . .
N(2) Ti(2) O(3) C(44) -130.6(2) . . .
O(4) Ti(2) N(2) C(32) 155.2(3) . . .
O(4) Ti(2) N(2) C(45) -21.2(3) . . .
N(2) Ti(2) O(4) C(51) 42.1(3) . . .
Ti(1) O(1) C(12) C(7) -83.9(4) . . .
Ti(1) O(1) C(12) C(11) 98.7(3) . . .
C(13) O(1) C(12) C(7) 91.1(4) . . .
C(13) O(1) C(12) C(11) -86.3(4) . . .
Ti(1) O(2) C(20) C(15) -29.5(5) . . .
Ti(1) O(2) C(20) C(19) 150.8(2) . . .
Ti(2) O(3) C(43) C(38) -83.9(3) . . .
Ti(2) O(3) C(43) C(42) 100.0(4) . . .
C(44) O(3) C(43) C(38) 89.5(4) . . .
C(44) O(3) C(43) C(42) -86.5(4) . . .
Ti(2) O(4) C(51) C(46) -37.5(5) . . .
Ti(2) O(4) C(51) C(50) 143.3(3) . . .
C(63) O(5) C(65) C(67) 26.0 . . .
C(63) O(5) C(65) C(68) 11.5 . . .
C(63) O(5) C(65) C(66) -73.7 . . .
C(63) O(5) C(65) C(63) 180.0 . . 2_555
C(65) O(5) C(63) C(64) -21.0 . . .
C(65) O(5) C(63) C(67) -13.2 . . .
C(65) O(5) C(63) C(65) -180.0 . . 2_555
C(63) O(5) C(65) C(67) 154.0 . 2_555 2_555
C(63) O(5) C(65) C(68) 168.5 . 2_555 2_555
C(63) O(5) C(65) C(66) -106.3 . 2_555 2_555
C(65) O(5) C(63) C(64) 159.0 2_555 . .
C(65) O(5) C(63) C(67) 166.8 2_555 . .
C(63) O(5) C(67) C(65) -153.6 . . .
C(63) O(5) C(67) C(68) -146.1 . . .
C(67) O(5) C(63) C(64) -7.7 . . .
C(67) O(5) C(63) C(65) -166.7 . . 2_555
C(63) O(5) C(67) C(63) 180.0 . 2_555 2_555
C(63) O(5) C(67) C(65) -26.4 . 2_555 2_555
C(63) O(5) C(67) C(68) -33.9 . 2_555 2_555
C(67) O(5) C(63) C(64) 172.3 2_555 . .
C(67) O(5) C(63) C(67) -179.9 2_555 . .
C(67) O(5) C(63) C(65) 13.3 2_555 . 2_555
C(63) O(5) C(65) C(67) -154.0 2_555 . .
C(63) O(5) C(65) C(68) -168.5 2_555 . .
C(63) O(5) C(65) C(66) 106.3 2_555 . .
C(65) O(5) C(63) C(64) -158.9 . 2_555 2_555
C(65) O(5) C(63) C(67) -166.7 . 2_555 2_555
C(63) O(5) C(65) C(67) -26.0 2_555 2_555 2_555
C(63) O(5) C(65) C(68) -11.5 2_555 2_555 2_555
C(63) O(5) C(65) C(66) 73.7 2_555 2_555 2_555
C(63) O(5) C(65) C(63) -180.0 2_555 2_555 .
C(65) O(5) C(63) C(64) 21.1 2_555 2_555 2_555
C(65) O(5) C(63) C(67) 13.3 2_555 2_555 2_555
C(65) O(5) C(63) C(65) 180.0 2_555 2_555 .
C(63) O(5) C(67) C(63) -180.0 2_555 . .
C(63) O(5) C(67) C(65) 26.4 2_555 . .
C(63) O(5) C(67) C(68) 33.9 2_555 . .
C(67) O(5) C(63) C(64) -172.2 . 2_555 2_555
C(67) O(5) C(63) C(67) 180.0 . 2_555 2_555
C(67) O(5) C(63) C(65) -13.3 . 2_555 .
C(63) O(5) C(67) C(65) 153.6 2_555 2_555 2_555
C(63) O(5) C(67) C(68) 146.1 2_555 2_555 2_555
C(67) O(5) C(63) C(64) 7.8 2_555 2_555 2_555
C(67) O(5) C(63) C(65) 166.7 2_555 2_555 .
C(65) O(5) C(67) C(63) 153.6 . . .
C(65) O(5) C(67) C(68) 7.5 . . .
C(67) O(5) C(65) C(68) -14.4 . . .
C(67) O(5) C(65) C(66) -99.7 . . .
C(67) O(5) C(65) C(63) 154.0 . . 2_555
C(65) O(5) C(67) C(63) 26.4 . 2_555 2_555
C(65) O(5) C(67) C(65) 180.0 . 2_555 2_555
C(65) O(5) C(67) C(68) 172.5 . 2_555 2_555
C(67) O(5) C(65) C(67) -179.9 2_555 . .
C(67) O(5) C(65) C(68) 165.6 2_555 . .
C(67) O(5) C(65) C(66) 80.3 2_555 . .
C(67) O(5) C(65) C(63) -26.0 2_555 . 2_555
C(65) O(5) C(67) C(63) -26.4 2_555 . .
C(65) O(5) C(67) C(65) -180.0 2_555 . .
C(65) O(5) C(67) C(68) -172.5 2_555 . .
C(67) O(5) C(65) C(67) 180.0 . 2_555 2_555
C(67) O(5) C(65) C(68) -165.5 . 2_555 2_555
C(67) O(5) C(65) C(66) -80.2 . 2_555 2_555
C(67) O(5) C(65) C(63) 26.0 . 2_555 .
C(65) O(5) C(67) C(63) -153.6 2_555 2_555 2_555
C(65) O(5) C(67) C(68) -7.5 2_555 2_555 2_555
C(67) O(5) C(65) C(68) 14.5 2_555 2_555 2_555
C(67) O(5) C(65) C(66) 99.8 2_555 2_555 2_555
C(67) O(5) C(65) C(63) -154.0 2_555 2_555 .
Ti(1) N(1) C(1) C(2) 96.7(3) . . .
Ti(1) N(1) C(1) C(6) -83.4(2) . . .
Ti(1) N(1) C(14) C(15) 11.5(5) . . .
C(1) N(1) C(14) C(15) -167.5(3) . . .
C(14) N(1) C(1) C(2) -84.3(3) . . .
C(14) N(1) C(1) C(6) 95.6(3) . . .
Ti(2) N(2) C(32) C(33) 97.8(3) . . .
Ti(2) N(2) C(32) C(37) -85.1(3) . . .
Ti(2) N(2) C(45) C(46) 3.5(6) . . .
C(32) N(2) C(45) C(46) -173.2(4) . . .
C(45) N(2) C(32) C(33) -85.5(4) . . .
C(45) N(2) C(32) C(37) 91.6(4) . . .
N(1) C(1) C(2) C(3) -179.2(2) . . .
N(1) C(1) C(6) C(5) 178.9(2) . . .
N(1) C(1) C(6) C(7) -3.5(3) . . .
C(2) C(1) C(6) C(5) -1.3(4) . . .
C(2) C(1) C(6) C(7) 176.3(2) . . .
C(6) C(1) C(2) C(3) 0.9(4) . . .
C(1) C(2) C(3) C(4) 0.3(4) . . .
C(2) C(3) C(4) C(5) -1.1(4) . . .
C(3) C(4) C(5) C(6) 0.7(4) . . .
C(4) C(5) C(6) C(1) 0.5(4) . . .
C(4) C(5) C(6) C(7) -177.1(2) . . .
C(1) C(6) C(7) C(8) -122.5(3) . . .
C(1) C(6) C(7) C(12) 56.8(4) . . .
C(5) C(6) C(7) C(8) 55.0(4) . . .
C(5) C(6) C(7) C(12) -125.7(4) . . .
C(6) C(7) C(8) C(9) 178.8(4) . . .
C(6) C(7) C(12) O(1) 3.7(6) . . .
C(6) C(7) C(12) C(11) -179.0(4) . . .
C(8) C(7) C(12) O(1) -176.9(3) . . .
C(8) C(7) C(12) C(11) 0.4(6) . . .
C(12) C(7) C(8) C(9) -0.6(6) . . .
C(7) C(8) C(9) C(10) 0.4(7) . . .
C(8) C(9) C(10) C(11) 0.0(6) . . .
C(9) C(10) C(11) C(12) -0.3(6) . . .
C(10) C(11) C(12) O(1) 177.4(4) . . .
C(10) C(11) C(12) C(7) 0.1(5) . . .
N(1) C(14) C(15) C(16) -173.6(3) . . .
N(1) C(14) C(15) C(20) 15.4(5) . . .
C(14) C(15) C(16) C(17) -170.5(3) . . .
C(14) C(15) C(20) O(2) -11.7(4) . . .
C(14) C(15) C(20) C(19) 167.9(3) . . .
C(16) C(15) C(20) O(2) 177.4(3) . . .
C(16) C(15) C(20) C(19) -3.0(5) . . .
C(20) C(15) C(16) C(17) 0.5(5) . . .
C(15) C(16) C(17) C(18) 1.9(5) . . .
C(15) C(16) C(17) C(21) -179.0(3) . . .
C(16) C(17) C(18) C(19) -2.0(5) . . .
C(21) C(17) C(18) C(19) 178.9(3) . . .
C(17) C(18) C(19) C(20) -0.4(5) . . .
C(17) C(18) C(19) C(22) -178.5(3) . . .
C(18) C(19) C(20) O(2) -177.5(3) . . .
C(18) C(19) C(20) C(15) 2.9(5) . . .
C(18) C(19) C(22) C(23) -10.0(4) . . .
C(18) C(19) C(22) C(27) -129.9(3) . . .
C(18) C(19) C(22) C(28) 108.9(3) . . .
C(20) C(19) C(22) C(23) 172.0(3) . . .
C(20) C(19) C(22) C(27) 52.1(4) . . .
C(20) C(19) C(22) C(28) -69.1(4) . . .
C(22) C(19) C(20) O(2) 0.6(5) . . .
C(22) C(19) C(20) C(15) -179.0(3) . . .
C(19) C(22) C(23) C(24) 178.9(3) . . .
C(19) C(22) C(27) C(26) -178.3(2) . . .
C(19) C(22) C(28) C(31) -180.0(3) . . .
C(23) C(22) C(27) C(26) 59.2(2) . . .
C(27) C(22) C(23) C(24) -58.4(3) . . .
C(23) C(22) C(28) C(31) -58.8(4) . . .
C(28) C(22) C(23) C(24) 59.2(4) . . .
C(27) C(22) C(28) C(31) 57.3(4) . . .
C(28) C(22) C(27) C(26) -57.2(3) . . .
C(22) C(23) C(24) C(25) 59.9(3) . . .
C(22) C(23) C(24) C(29) -60.4(4) . . .
C(23) C(24) C(25) C(26) -59.1(3) . . .
C(23) C(24) C(29) C(31) 59.3(4) . . .
C(25) C(24) C(29) C(31) -61.4(4) . . .
C(29) C(24) C(25) C(26) 61.0(3) . . .
C(24) C(25) C(26) C(27) 60.1(3) . . .
C(24) C(25) C(26) C(30) -60.3(3) . . .
C(25) C(26) C(27) C(22) -61.6(3) . . .
C(25) C(26) C(30) C(31) 60.1(3) . . .
C(27) C(26) C(30) C(31) -60.4(4) . . .
C(30) C(26) C(27) C(22) 59.0(4) . . .
C(22) C(28) C(31) C(29) 60.3(4) . . .
C(22) C(28) C(31) C(30) -59.5(4) . . .
C(24) C(29) C(31) C(28) -60.1(4) . . .
C(24) C(29) C(31) C(30) 60.2(3) . . .
C(26) C(30) C(31) C(28) 60.9(3) . . .
C(26) C(30) C(31) C(29) -59.4(3) . . .
N(2) C(32) C(33) C(34) 177.7(3) . . .
N(2) C(32) C(37) C(36) -178.2(2) . . .
N(2) C(32) C(37) C(38) -4.5(4) . . .
C(33) C(32) C(37) C(36) -1.1(4) . . .
C(33) C(32) C(37) C(38) 172.5(3) . . .
C(37) C(32) C(33) C(34) 0.7(5) . . .
C(32) C(33) C(34) C(35) -0.1(4) . . .
C(33) C(34) C(35) C(36) 0.0(5) . . .
C(34) C(35) C(36) C(37) -0.4(5) . . .
C(35) C(36) C(37) C(32) 1.0(4) . . .
C(35) C(36) C(37) C(38) -172.7(3) . . .
C(32) C(37) C(38) C(39) -124.1(3) . . .
C(32) C(37) C(38) C(43) 54.5(4) . . .
C(36) C(37) C(38) C(39) 49.3(4) . . .
C(36) C(37) C(38) C(43) -132.1(3) . . .
C(37) C(38) C(39) C(40) 178.4(3) . . .
C(37) C(38) C(43) O(3) 6.8(5) . . .
C(37) C(38) C(43) C(42) -177.2(3) . . .
C(39) C(38) C(43) O(3) -174.5(3) . . .
C(39) C(38) C(43) C(42) 1.4(5) . . .
C(43) C(38) C(39) C(40) -0.3(5) . . .
C(38) C(39) C(40) C(41) -0.9(6) . . .
C(39) C(40) C(41) C(42) 0.9(6) . . .
C(40) C(41) C(42) C(43) 0.1(5) . . .
C(41) C(42) C(43) O(3) 174.6(3) . . .
C(41) C(42) C(43) C(38) -1.3(6) . . .
N(2) C(45) C(46) C(47) -170.7(4) . . .
N(2) C(45) C(46) C(51) 13.0(6) . . .
C(45) C(46) C(47) C(48) -177.6(3) . . .
C(45) C(46) C(51) O(4) -1.3(5) . . .
C(45) C(46) C(51) C(50) 177.9(3) . . .
C(47) C(46) C(51) O(4) -177.5(3) . . .
C(47) C(46) C(51) C(50) 1.7(6) . . .
C(51) C(46) C(47) C(48) -1.3(6) . . .
C(46) C(47) C(48) C(49) 0.6(6) . . .
C(46) C(47) C(48) C(52) -175.7(3) . . .
C(47) C(48) C(49) C(50) -0.3(5) . . .
C(52) C(48) C(49) C(50) 176.0(3) . . .
C(48) C(49) C(50) C(51) 0.6(6) . . .
C(48) C(49) C(50) C(53) -174.8(3) . . .
C(49) C(50) C(51) O(4) 177.8(3) . . .
C(49) C(50) C(51) C(46) -1.3(5) . . .
C(49) C(50) C(53) C(54) -5.2(5) . . .
C(49) C(50) C(53) C(58) -126.5(3) . . .
C(49) C(50) C(53) C(59) 113.1(3) . . .
C(51) C(50) C(53) C(54) 179.6(3) . . .
C(51) C(50) C(53) C(58) 58.3(4) . . .
C(51) C(50) C(53) C(59) -62.0(4) . . .
C(53) C(50) C(51) O(4) -6.7(6) . . .
C(53) C(50) C(51) C(46) 174.1(3) . . .
C(50) C(53) C(54) C(55) 177.9(3) . . .
C(50) C(53) C(58) C(57) -178.1(2) . . .
C(50) C(53) C(59) C(62) -179.6(3) . . .
C(54) C(53) C(58) C(57) 58.6(3) . . .
C(58) C(53) C(54) C(55) -58.6(4) . . .
C(54) C(53) C(59) C(62) -58.7(4) . . .
C(59) C(53) C(54) C(55) 58.9(4) . . .
C(58) C(53) C(59) C(62) 58.3(3) . . .
C(59) C(53) C(58) C(57) -57.9(2) . . .
C(53) C(54) C(55) C(56) 59.8(3) . . .
C(53) C(54) C(55) C(60) -60.7(4) . . .
C(54) C(55) C(56) C(57) -59.7(3) . . .
C(54) C(55) C(60) C(62) 60.2(4) . . .
C(56) C(55) C(60) C(62) -60.2(3) . . .
C(60) C(55) C(56) C(57) 60.8(3) . . .
C(55) C(56) C(57) C(58) 60.2(4) . . .
C(55) C(56) C(57) C(61) -59.9(4) . . .
C(56) C(57) C(58) C(53) -60.4(3) . . .
C(56) C(57) C(61) C(62) 59.2(4) . . .
C(58) C(57) C(61) C(62) -61.2(3) . . .
C(61) C(57) C(58) C(53) 59.6(3) . . .
C(53) C(59) C(62) C(60) 60.6(4) . . .
C(53) C(59) C(62) C(61) -60.1(3) . . .
C(55) C(60) C(62) C(59) -60.2(4) . . .
C(55) C(60) C(62) C(61) 59.6(4) . . .
C(57) C(61) C(62) C(59) 61.0(3) . . .
C(57) C(61) C(62) C(60) -59.3(3) . . .
O(5) C(63) C(65) C(67) -29.6 . 2_555 2_555
O(5) C(63) C(65) C(68) -171.9 . 2_555 2_555
O(5) C(63) C(65) C(66) 129.0 . 2_555 2_555
O(5) C(63) C(67) C(65) 30.3 . . .
O(5) C(63) C(67) C(68) 129.9 . . .
C(64) C(63) C(65) O(5) -136.4 . 2_555 .
C(64) C(63) C(65) C(67) -165.9 . 2_555 2_555
C(64) C(63) C(65) C(68) 51.7 . 2_555 2_555
C(64) C(63) C(65) C(66) -7.3 . 2_555 2_555
C(64) C(63) C(67) O(5) 175.1 . . .
C(64) C(63) C(67) C(65) -154.6 . . .
C(64) C(63) C(67) C(68) -54.9 . . .
C(65) C(63) C(67) O(5) 10.6 2_555 . .
C(65) C(63) C(67) C(65) 40.8 2_555 . .
C(65) C(63) C(67) C(68) 140.5 2_555 . .
C(67) C(63) C(65) O(5) -10.8 . 2_555 .
C(67) C(63) C(65) C(67) -40.3 . 2_555 2_555
C(67) C(63) C(65) C(68) 177.3 . 2_555 2_555
C(67) C(63) C(65) C(66) 118.3 . 2_555 2_555
O(5) C(65) C(67) C(63) -24.5 . . .
O(5) C(65) C(67) C(68) -174.8 . . .
O(5) C(65) C(68) C(67) 14.1 . . .
O(5) C(65) C(68) C(66) -110.0 . . .
O(5) C(65) C(66) C(68) 147.8 . . .
C(63) C(65) C(67) O(5) -23.4 2_555 . .
C(63) C(65) C(67) C(63) -47.9 2_555 . .
C(63) C(65) C(67) C(68) 161.7 2_555 . .
C(63) C(65) C(68) C(67) -148(3) 2_555 . .
C(63) C(65) C(68) C(66) 87.7 2_555 . .
C(63) C(65) C(66) C(68) -139.2 2_555 . .
C(67) C(65) C(68) C(66) -124.1 . . .
C(68) C(65) C(67) O(5) 174.8 . . .
C(68) C(65) C(67) C(63) 150.3 . . .
C(67) C(65) C(66) C(68) 60.0 . . .
C(66) C(65) C(67) O(5) 139.1 . . .
C(66) C(65) C(67) C(63) 114.7 . . .
C(66) C(65) C(67) C(68) -35.6 . . .
C(66) C(65) C(68) C(67) 124.1 . . .
O(5) C(67) C(68) C(65) -7.9 . . .
O(5) C(67) C(68) C(66) 45.3 . . .
C(63) C(67) C(68) C(65) -114(3) . . .
C(63) C(67) C(68) C(66) -60.5 . . .
C(65) C(67) C(68) C(66) 53.2 . . .
C(67) C(68) C(66) C(65) -23.7 . . .
