#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:35:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014858.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_7014858
loop_
_publ_author_name
'Long, Ying-Yun'
'Ye, Wei-Ping'
'Tao, Ping'
'Li, Yue-Sheng'
_publ_section_title
;
 Novel heteroligated titanium complexes with fluorinated
 salicylaldiminato and β-enaminoketonato ligands: synthesis,
 characterization and catalytic behavior in vinyl addition
 polymerization of norbornene.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1610
_journal_page_last               1618
_journal_paper_doi               10.1039/c0dt01225d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C38 H28 Cl4 F8 N2 O2 Ti'
_chemical_formula_weight         886.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.2350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6015(7)
_cell_length_b                   15.5255(7)
_cell_length_c                   17.1760(8)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.17
_cell_volume                     3862.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21431
_diffrn_reflns_theta_full        26.24
_diffrn_reflns_theta_max         26.24
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.9502
_exptl_absorpt_correction_T_min  0.8793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABS)
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0874P)²+3.8371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                6074
_reflns_number_total             7736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01225D.TXT
_cod_data_source_block           3d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7014858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.18919(3) 0.80351(3) 0.23841(3) 0.02477(15) Uani 1 1 d . . .
C1 C 0.22851(19) 0.69747(18) 0.09900(16) 0.0264(6) Uani 1 1 d . . .
C2 C 0.2553(2) 0.70883(19) 0.02413(17) 0.0295(6) Uani 1 1 d . . .
C3 C 0.2598(2) 0.6339(2) -0.01976(18) 0.0359(7) Uani 1 1 d . . .
H3 H 0.2759 0.6387 -0.0715 0.043 Uiso 1 1 calc R . .
C4 C 0.2419(2) 0.5521(2) 0.00852(19) 0.0397(8) Uani 1 1 d . . .
H4 H 0.2432 0.5032 -0.0246 0.048 Uiso 1 1 calc R . .
C5 C 0.2225(2) 0.5424(2) 0.08395(18) 0.0357(7) Uani 1 1 d . . .
H5 H 0.2138 0.4866 0.1044 0.043 Uiso 1 1 calc R . .
C6 C 0.2157(2) 0.61561(18) 0.13069(17) 0.0283(6) Uani 1 1 d . . .
C7 C 0.2794(2) 0.7973(2) -0.00629(17) 0.0341(7) Uani 1 1 d . . .
C8 C 0.3586(2) 0.8375(2) 0.0506(2) 0.0423(8) Uani 1 1 d . . .
H8A H 0.3382 0.8452 0.1023 0.063 Uiso 1 1 calc R . .
H8B H 0.3754 0.8935 0.0302 0.063 Uiso 1 1 calc R . .
H8C H 0.4124 0.7992 0.0551 0.063 Uiso 1 1 calc R . .
C9 C 0.1955(3) 0.8566(2) -0.0146(2) 0.0423(8) Uani 1 1 d . . .
H9A H 0.1442 0.8286 -0.0473 0.063 Uiso 1 1 calc R . .
H9B H 0.2108 0.9108 -0.0392 0.063 Uiso 1 1 calc R . .
H9C H 0.1775 0.8685 0.0375 0.063 Uiso 1 1 calc R . .
C10 C 0.3141(3) 0.7909(2) -0.08675(19) 0.0460(9) Uani 1 1 d . . .
H10A H 0.3695 0.7546 -0.0825 0.069 Uiso 1 1 calc R . .
H10B H 0.3292 0.8485 -0.1045 0.069 Uiso 1 1 calc R . .
H10C H 0.2659 0.7653 -0.1246 0.069 Uiso 1 1 calc R . .
C11 C 0.20414(19) 0.60374(19) 0.21188(17) 0.0283(6) Uani 1 1 d . . .
H11 H 0.1988 0.5461 0.2294 0.034 Uiso 1 1 calc R . .
C12 C 0.2042(2) 0.63515(18) 0.34349(17) 0.0287(6) Uani 1 1 d . . .
C13 C 0.1255(2) 0.6259(2) 0.38012(19) 0.0337(7) Uani 1 1 d . . .
C14 C 0.1302(2) 0.6003(2) 0.45710(19) 0.0370(7) Uani 1 1 d . . .
C15 C 0.2142(2) 0.5831(2) 0.49942(18) 0.0371(7) Uani 1 1 d . . .
C16 C 0.2936(2) 0.5924(2) 0.46466(18) 0.0336(7) Uani 1 1 d . . .
C17 C 0.2882(2) 0.61933(18) 0.38785(17) 0.0283(6) Uani 1 1 d . . .
C18 C 0.0105(2) 0.7319(2) 0.14349(18) 0.0316(6) Uani 1 1 d . . .
C19 C -0.0123(2) 0.6462(2) 0.1512(2) 0.0379(7) Uani 1 1 d . . .
H19 H -0.0107 0.6213 0.2019 0.046 Uiso 1 1 calc R . .
C20 C -0.0377(2) 0.5965(2) 0.0845(2) 0.0490(9) Uani 1 1 d . . .
H20 H -0.0534 0.5376 0.0897 0.059 Uiso 1 1 calc R . .
C21 C -0.0399(3) 0.6329(3) 0.0110(2) 0.0534(10) Uani 1 1 d . . .
H21 H -0.0571 0.5989 -0.0345 0.064 Uiso 1 1 calc R . .
C22 C -0.0172(3) 0.7182(3) 0.0035(2) 0.0513(10) Uani 1 1 d . . .
H22 H -0.0190 0.7431 -0.0472 0.062 Uiso 1 1 calc R . .
C23 C 0.0084(2) 0.7683(2) 0.06979(19) 0.0397(8) Uani 1 1 d . . .
H23 H 0.0245 0.8271 0.0645 0.048 Uiso 1 1 calc R . .
C24 C -0.0178(2) 0.81831(19) 0.25444(18) 0.0306(6) Uani 1 1 d . . .
C25 C -0.1209(2) 0.8181(3) 0.22347(19) 0.0442(9) Uani 1 1 d . . .
C26 C 0.0031(2) 0.8532(2) 0.32983(18) 0.0315(6) Uani 1 1 d . . .
H26 H -0.0418 0.8875 0.3507 0.038 Uiso 1 1 calc R . .
C27 C 0.0874(2) 0.83929(18) 0.37478(17) 0.0274(6) Uani 1 1 d . . .
C28 C 0.1031(2) 0.85153(18) 0.46073(17) 0.0276(6) Uani 1 1 d . . .
C29 C 0.0344(2) 0.8760(2) 0.50353(18) 0.0333(7) Uani 1 1 d . . .
H29 H -0.0255 0.8877 0.4772 0.040 Uiso 1 1 calc R . .
C30 C 0.0506(2) 0.8842(2) 0.58575(18) 0.0358(7) Uani 1 1 d . . .
C31 C -0.0201(3) 0.9073(3) 0.6309(2) 0.0496(9) Uani 1 1 d . . .
H31 H -0.0807 0.9184 0.6056 0.060 Uiso 1 1 calc R . .
C32 C -0.0020(3) 0.9138(3) 0.7103(2) 0.0625(12) Uani 1 1 d . . .
H32 H -0.0504 0.9278 0.7402 0.075 Uiso 1 1 calc R . .
C33 C 0.0866(3) 0.9001(3) 0.7483(2) 0.0662(13) Uani 1 1 d . . .
H33 H 0.0982 0.9060 0.8037 0.079 Uiso 1 1 calc R . .
C34 C 0.1563(3) 0.8786(3) 0.7074(2) 0.0577(11) Uani 1 1 d . . .
H34 H 0.2167 0.8702 0.7342 0.069 Uiso 1 1 calc R . .
C35 C 0.1400(3) 0.8685(2) 0.62423(18) 0.0387(7) Uani 1 1 d . . .
C36 C 0.2107(2) 0.8435(2) 0.57923(19) 0.0407(8) Uani 1 1 d . . .
H36 H 0.2713 0.8328 0.6047 0.049 Uiso 1 1 calc R . .
C37 C 0.1926(2) 0.8348(2) 0.49998(18) 0.0328(7) Uani 1 1 d . . .
H37 H 0.2404 0.8172 0.4707 0.039 Uiso 1 1 calc R . .
C38 C 0.0578(4) 0.6465(4) 0.7197(3) 0.0735(13) Uani 1 1 d . . .
H38A H 0.0014 0.6819 0.7078 0.088 Uiso 1 1 calc R . .
H38B H 0.1056 0.6700 0.6895 0.088 Uiso 1 1 calc R . .
Cl1 Cl 0.33921(5) 0.82841(6) 0.29117(5) 0.0384(2) Uani 1 1 d . . .
Cl2 Cl 0.15714(6) 0.94187(5) 0.20184(5) 0.0368(2) Uani 1 1 d . . .
Cl3 Cl 0.09722(10) 0.65284(11) 0.82078(8) 0.0925(5) Uani 1 1 d . . .
Cl4 Cl 0.03357(13) 0.54065(10) 0.69109(9) 0.0987(5) Uani 1 1 d . . .
F1 F 0.04253(13) 0.64324(13) 0.34097(12) 0.0442(5) Uani 1 1 d . . .
F2 F 0.05302(15) 0.59271(15) 0.49058(12) 0.0544(6) Uani 1 1 d . . .
F3 F 0.21879(16) 0.55711(14) 0.57411(11) 0.0495(5) Uani 1 1 d . . .
F4 F 0.37552(14) 0.57324(13) 0.50456(11) 0.0445(5) Uani 1 1 d . . .
F5 F 0.36637(12) 0.62886(11) 0.35619(10) 0.0347(4) Uani 1 1 d . . .
F6 F -0.15702(14) 0.74023(17) 0.23055(13) 0.0608(6) Uani 1 1 d . . .
F7 F -0.13760(16) 0.8390(2) 0.14871(13) 0.0830(10) Uani 1 1 d . . .
F8 F -0.16849(14) 0.87224(16) 0.26364(13) 0.0584(6) Uani 1 1 d . . .
N1 N 0.20038(16) 0.66430(15) 0.26359(14) 0.0268(5) Uani 1 1 d . . .
N2 N 0.04201(16) 0.78225(15) 0.21247(14) 0.0272(5) Uani 1 1 d . . .
O1 O 0.21500(13) 0.76561(12) 0.14370(11) 0.0265(4) Uani 1 1 d . . .
O2 O 0.15686(14) 0.80929(13) 0.34390(12) 0.0291(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 163.67(9) . . ?
O1 Ti1 N2 94.53(9) . . ?
O2 Ti1 N2 81.17(9) . . ?
O1 Ti1 N1 80.76(9) . . ?
O2 Ti1 N1 83.25(9) . . ?
N2 Ti1 N1 86.45(9) . . ?
O1 Ti1 Cl2 96.75(7) . . ?
O2 Ti1 Cl2 98.59(7) . . ?
N2 Ti1 Cl2 85.56(7) . . ?
N1 Ti1 Cl2 171.42(7) . . ?
O1 Ti1 Cl1 96.48(7) . . ?
O2 Ti1 Cl1 87.46(6) . . ?
N2 Ti1 Cl1 168.63(7) . . ?
N1 Ti1 Cl1 92.53(7) . . ?
Cl2 Ti1 Cl1 95.92(4) . . ?
O1 C1 C2 120.4(3) . . ?
O1 C1 C6 117.2(3) . . ?
C2 C1 C6 122.4(3) . . ?
C3 C2 C1 115.4(3) . . ?
C3 C2 C7 122.5(3) . . ?
C1 C2 C7 122.0(3) . . ?
C2 C3 C4 123.2(3) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C11 118.5(3) . . ?
C1 C6 C11 122.0(3) . . ?
C9 C7 C2 110.9(3) . . ?
C9 C7 C10 108.0(3) . . ?
C2 C7 C10 111.5(3) . . ?
C9 C7 C8 110.1(3) . . ?
C2 C7 C8 109.5(3) . . ?
C10 C7 C8 106.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C6 126.2(3) . . ?
N1 C11 H11 116.9 . . ?
C6 C11 H11 116.9 . . ?
C17 C12 C13 117.4(3) . . ?
C17 C12 N1 120.5(3) . . ?
C13 C12 N1 122.0(3) . . ?
F1 C13 C14 118.3(3) . . ?
F1 C13 C12 120.1(3) . . ?
C14 C13 C12 121.5(3) . . ?
F2 C14 C15 120.2(3) . . ?
F2 C14 C13 119.9(3) . . ?
C15 C14 C13 120.0(3) . . ?
F3 C15 C14 120.0(3) . . ?
F3 C15 C16 120.3(3) . . ?
C14 C15 C16 119.7(3) . . ?
F4 C16 C17 120.0(3) . . ?
F4 C16 C15 120.2(3) . . ?
C17 C16 C15 119.8(3) . . ?
F5 C17 C16 118.4(3) . . ?
F5 C17 C12 120.1(3) . . ?
C16 C17 C12 121.5(3) . . ?
C19 C18 C23 120.2(3) . . ?
C19 C18 N2 119.9(3) . . ?
C23 C18 N2 119.8(3) . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 119.6(3) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
N2 C24 C26 125.7(3) . . ?
N2 C24 C25 119.8(3) . . ?
C26 C24 C25 114.3(3) . . ?
F7 C25 F6 106.6(3) . . ?
F7 C25 F8 107.7(3) . . ?
F6 C25 F8 106.7(3) . . ?
F7 C25 C24 113.0(3) . . ?
F6 C25 C24 110.7(3) . . ?
F8 C25 C24 111.8(3) . . ?
C27 C26 C24 122.0(3) . . ?
C27 C26 H26 119.0 . . ?
C24 C26 H26 119.0 . . ?
O2 C27 C26 121.1(3) . . ?
O2 C27 C28 115.2(3) . . ?
C26 C27 C28 123.5(3) . . ?
C29 C28 C37 119.3(3) . . ?
C29 C28 C27 122.7(3) . . ?
C37 C28 C27 118.0(3) . . ?
C28 C29 C30 121.4(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C35 119.0(3) . . ?
C29 C30 C31 122.0(3) . . ?
C35 C30 C31 119.0(3) . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C36 119.1(3) . . ?
C30 C35 C34 118.6(3) . . ?
C36 C35 C34 122.3(3) . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C28 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
C28 C37 H37 119.7 . . ?
Cl4 C38 Cl3 111.2(3) . . ?
Cl4 C38 H38A 109.4 . . ?
Cl3 C38 H38A 109.4 . . ?
Cl4 C38 H38B 109.4 . . ?
Cl3 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C11 N1 C12 115.1(2) . . ?
C11 N1 Ti1 125.7(2) . . ?
C12 N1 Ti1 119.20(18) . . ?
C24 N2 C18 120.7(2) . . ?
C24 N2 Ti1 122.0(2) . . ?
C18 N2 Ti1 117.18(19) . . ?
C1 O1 Ti1 146.57(19) . . ?
C27 O2 Ti1 134.48(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.814(2) . ?
Ti1 O2 1.931(2) . ?
Ti1 N2 2.164(2) . ?
Ti1 N1 2.206(2) . ?
Ti1 Cl2 2.2702(9) . ?
Ti1 Cl1 2.2955(9) . ?
C1 O1 1.336(3) . ?
C1 C2 1.402(4) . ?
C1 C6 1.405(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.527(4) . ?
C3 C4 1.396(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.437(4) . ?
C7 C9 1.525(5) . ?
C7 C10 1.534(4) . ?
C7 C8 1.547(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.299(4) . ?
C11 H11 0.9500 . ?
C12 C17 1.381(4) . ?
C12 C13 1.386(4) . ?
C12 N1 1.439(4) . ?
C13 F1 1.337(4) . ?
C13 C14 1.374(4) . ?
C14 F2 1.333(4) . ?
C14 C15 1.371(5) . ?
C15 F3 1.338(4) . ?
C15 C16 1.377(5) . ?
C16 F4 1.335(4) . ?
C16 C17 1.377(4) . ?
C17 F5 1.334(3) . ?
C18 C19 1.382(5) . ?
C18 C23 1.383(4) . ?
C18 N2 1.445(4) . ?
C19 C20 1.392(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 N2 1.325(4) . ?
C24 C26 1.402(4) . ?
C24 C25 1.532(4) . ?
C25 F7 1.317(4) . ?
C25 F6 1.331(5) . ?
C25 F8 1.336(4) . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 O2 1.289(4) . ?
C27 C28 1.477(4) . ?
C28 C29 1.370(4) . ?
C28 C37 1.417(4) . ?
C29 C30 1.408(4) . ?
C29 H29 0.9500 . ?
C30 C35 1.408(5) . ?
C30 C31 1.414(5) . ?
C31 C32 1.360(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.350(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.427(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.419(5) . ?
C36 C37 1.360(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 Cl4 1.739(6) . ?
C38 Cl3 1.761(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
