#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:37:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179854 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015022.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_7015022
loop_
_publ_author_name
'Hancock, Stuart L.'
'Mahon, Mary F.'
'Jones, Matthew D.'
_publ_section_title
;
 Crystallographic characterisation of Ti(iv) piperazine complexes and
 their exploitation for the ring opening polymerisation of rac-lactide.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2033
_journal_page_last               2037
_journal_paper_doi               10.1039/c0dt01542c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C52 H94 N2 O8 Ti2'
_chemical_formula_weight         971.09
_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                 104.050(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8260(6)
_cell_length_b                   18.8930(9)
_cell_length_c                   14.5330(10)
_cell_measurement_reflns_used    25539
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.51
_cell_volume                     2883.6(3)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo & Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
(1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'nonius kappa ccd'
_diffrn_measurement_method       ccd
_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  0.1040
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42193
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0266P)²+2.2256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                3430
_reflns_number_total             4506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01542C.TXT
_cod_data_source_block           Ti2(3)(OiPr)6
_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      P21/n
_cod_database_code               7015022
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 0.19932(4) 0.15791(2) 1.08768(3) 0.02695(14) Uani 1 1 d . . .
O1 O 0.30224(17) 0.22310(9) 1.15337(13) 0.0372(5) Uani 1 1 d . . .
N1 N 0.07170(18) 0.06831(10) 0.99994(14) 0.0235(5) Uani 1 1 d . . .
C1 C 0.3892(3) 0.27525(15) 1.2008(2) 0.0505(8) Uani 1 1 d . . .
H1 H 0.3631 0.2881 1.2601 0.061 Uiso 1 1 calc R . .
O2 O 0.05082(16) 0.20684(8) 1.06163(12) 0.0331(4) Uani 1 1 d . . .
C2 C 0.5199(3) 0.24536(18) 1.2301(3) 0.0603(10) Uani 1 1 d . . .
H2A H 0.5188 0.2025 1.2679 0.090 Uiso 1 1 calc R . .
H2B H 0.5772 0.2804 1.2681 0.090 Uiso 1 1 calc R . .
H2C H 0.5500 0.2335 1.1736 0.090 Uiso 1 1 calc R . .
O3 O 0.21173(16) 0.09205(9) 1.18198(12) 0.0320(4) Uani 1 1 d . . .
C3 C 0.3782(3) 0.34028(16) 1.1420(3) 0.0705(11) Uani 1 1 d . . .
H3A H 0.4002 0.3293 1.0821 0.106 Uiso 1 1 calc R . .
H3B H 0.4365 0.3764 1.1763 0.106 Uiso 1 1 calc R . .
H3C H 0.2906 0.3580 1.1290 0.106 Uiso 1 1 calc R . .
O4 O 0.28212(15) 0.14853(9) 0.98912(12) 0.0311(4) Uani 1 1 d . . .
C4 C -0.0043(4) 0.32263(18) 1.0035(3) 0.0800(12) Uani 1 1 d . . .
H4A H 0.0770 0.3250 0.9853 0.120 Uiso 1 1 calc R . .
H4B H -0.0279 0.3700 1.0206 0.120 Uiso 1 1 calc R . .
H4C H -0.0704 0.3046 0.9500 0.120 Uiso 1 1 calc R . .
C5 C 0.0085(3) 0.27370(13) 1.0872(2) 0.0385(7) Uani 1 1 d . . .
H5 H 0.0748 0.2932 1.1415 0.046 Uiso 1 1 calc R . .
C6 C -0.1127(3) 0.26436(18) 1.1183(3) 0.0602(9) Uani 1 1 d . . .
H6A H -0.1800 0.2479 1.0646 0.090 Uiso 1 1 calc R . .
H6B H -0.1378 0.3097 1.1410 0.090 Uiso 1 1 calc R . .
H6C H -0.0997 0.2294 1.1696 0.090 Uiso 1 1 calc R . .
C7 C 0.1702(3) 0.14212(17) 1.3233(2) 0.0518(8) Uani 1 1 d . . .
H7A H 0.1734 0.1905 1.2996 0.078 Uiso 1 1 calc R . .
H7B H 0.1987 0.1421 1.3926 0.078 Uiso 1 1 calc R . .
H7C H 0.0826 0.1244 1.3042 0.078 Uiso 1 1 calc R . .
C8 C 0.2561(3) 0.09506(13) 1.28241(18) 0.0321(6) Uani 1 1 d . . .
H8 H 0.3439 0.1155 1.2986 0.038 Uiso 1 1 calc R . .
C9 C 0.2618(3) 0.02076(15) 1.3206(2) 0.0440(7) Uani 1 1 d . . .
H9A H 0.1753 0.0018 1.3104 0.066 Uiso 1 1 calc R . .
H9B H 0.3024 0.0211 1.3887 0.066 Uiso 1 1 calc R . .
H9C H 0.3114 -0.0090 1.2876 0.066 Uiso 1 1 calc R . .
C10 C 0.2792(2) 0.11236(12) 0.90792(18) 0.0271(6) Uani 1 1 d . . .
C11 C 0.3890(2) 0.10594(12) 0.87296(18) 0.0276(6) Uani 1 1 d . . .
C12 C 0.3782(2) 0.06493(13) 0.79126(18) 0.0307(6) Uani 1 1 d . . .
H12 H 0.4515 0.0599 0.7668 0.037 Uiso 1 1 calc R . .
C13 C 0.2671(2) 0.03113(13) 0.74363(18) 0.0309(6) Uani 1 1 d . . .
C14 C 0.1602(2) 0.04069(13) 0.77972(18) 0.0278(6) Uani 1 1 d . . .
H14 H 0.0822 0.0190 0.7483 0.033 Uiso 1 1 calc R . .
C15 C 0.1645(2) 0.08107(12) 0.86024(17) 0.0258(6) Uani 1 1 d . . .
C16 C 0.5146(2) 0.14207(14) 0.92324(19) 0.0335(6) Uani 1 1 d . . .
C17 C 0.4933(3) 0.22216(14) 0.9310(2) 0.0423(7) Uani 1 1 d . . .
H17A H 0.4633 0.2423 0.8673 0.063 Uiso 1 1 calc R . .
H17B H 0.5736 0.2448 0.9631 0.063 Uiso 1 1 calc R . .
H17C H 0.4295 0.2304 0.9674 0.063 Uiso 1 1 calc R . .
C18 C 0.5643(3) 0.10965(15) 1.02243(19) 0.0403(7) Uani 1 1 d . . .
H18A H 0.5016 0.1171 1.0600 0.060 Uiso 1 1 calc R . .
H18B H 0.6448 0.1324 1.0540 0.060 Uiso 1 1 calc R . .
H18C H 0.5784 0.0588 1.0164 0.060 Uiso 1 1 calc R . .
C19 C 0.6187(2) 0.13217(16) 0.8686(2) 0.0413(7) Uani 1 1 d . . .
H19A H 0.6369 0.0816 0.8644 0.062 Uiso 1 1 calc R . .
H19B H 0.6962 0.1569 0.9019 0.062 Uiso 1 1 calc R . .
H19C H 0.5891 0.1517 0.8045 0.062 Uiso 1 1 calc R . .
C20 C 0.2588(3) -0.01534(15) 0.6559(2) 0.0410(7) Uani 1 1 d . . .
C21 C 0.1611(4) 0.0163(3) 0.5725(2) 0.0870(15) Uani 1 1 d . . .
H21A H 0.0780 0.0187 0.5880 0.130 Uiso 1 1 calc R . .
H21B H 0.1545 -0.0135 0.5163 0.130 Uiso 1 1 calc R . .
H21C H 0.1879 0.0641 0.5596 0.130 Uiso 1 1 calc R . .
C22 C 0.3846(3) -0.02045(19) 0.6274(2) 0.0573(9) Uani 1 1 d . . .
H22A H 0.4118 0.0270 0.6133 0.086 Uiso 1 1 calc R . .
H22B H 0.3739 -0.0504 0.5709 0.086 Uiso 1 1 calc R . .
H22C H 0.4492 -0.0412 0.6795 0.086 Uiso 1 1 calc R . .
C23 C 0.2197(4) -0.09034(19) 0.6768(3) 0.0840(14) Uani 1 1 d . . .
H23A H 0.2837 -0.1100 0.7303 0.126 Uiso 1 1 calc R . .
H23B H 0.2136 -0.1202 0.6208 0.126 Uiso 1 1 calc R . .
H23C H 0.1369 -0.0888 0.6929 0.126 Uiso 1 1 calc R . .
C24 C 0.0481(2) 0.09001(12) 0.89798(17) 0.0254(5) Uani 1 1 d . . .
H24A H 0.0211 0.1402 0.8917 0.031 Uiso 1 1 calc R . .
H24B H -0.0220 0.0611 0.8596 0.031 Uiso 1 1 calc R . .
C25 C 0.1349(2) -0.00264(12) 1.01715(17) 0.0242(5) Uani 1 1 d . . .
H25A H 0.1616 -0.0110 1.0864 0.029 Uiso 1 1 calc R . .
H25B H 0.2126 -0.0020 0.9926 0.029 Uiso 1 1 calc R . .
C26 C 0.0508(2) -0.06347(12) 0.97118(17) 0.0238(5) Uani 1 1 d . . .
H26A H 0.0323 -0.0580 0.9014 0.029 Uiso 1 1 calc R . .
H26B H 0.0981 -0.1084 0.9878 0.029 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
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 99.64(8) . . ?
O1 Ti1 O3 98.42(8) . . ?
O2 Ti1 O3 113.76(8) . . ?
O1 Ti1 O4 97.03(8) . . ?
O2 Ti1 O4 116.95(8) . . ?
O3 Ti1 O4 123.09(8) . . ?
O1 Ti1 N1 177.20(8) . . ?
O2 Ti1 N1 83.08(7) . . ?
O3 Ti1 N1 81.00(7) . . ?
O4 Ti1 N1 81.07(7) . . ?
C1 O1 Ti1 176.0(2) . . ?
C26 N1 C24 110.25(18) 3_557 . ?
C26 N1 C25 107.47(17) 3_557 . ?
C24 N1 C25 111.79(18) . . ?
C26 N1 Ti1 109.72(13) 3_557 . ?
C24 N1 Ti1 105.99(13) . . ?
C25 N1 Ti1 111.64(13) . . ?
O1 C1 C3 110.1(3) . . ?
O1 C1 C2 110.4(2) . . ?
C3 C1 C2 114.6(3) . . ?
O1 C1 H1 107.1 . . ?
C3 C1 H1 107.1 . . ?
C2 C1 H1 107.1 . . ?
C5 O2 Ti1 136.34(16) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 O3 Ti1 133.29(15) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C10 O4 Ti1 142.92(15) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 109.6(2) . . ?
O2 C5 C4 107.8(2) . . ?
C6 C5 C4 113.6(3) . . ?
O2 C5 H5 108.6 . . ?
C6 C5 H5 108.6 . . ?
C4 C5 H5 108.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C9 108.3(2) . . ?
O3 C8 C7 109.9(2) . . ?
C9 C8 C7 112.2(2) . . ?
O3 C8 H8 108.8 . . ?
C9 C8 H8 108.8 . . ?
C7 C8 H8 108.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 C15 118.3(2) . . ?
O4 C10 C11 120.9(2) . . ?
C15 C10 C11 120.7(2) . . ?
C12 C11 C10 116.8(2) . . ?
C12 C11 C16 122.1(2) . . ?
C10 C11 C16 121.1(2) . . ?
C13 C12 C11 124.2(2) . . ?
C13 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
C12 C13 C14 116.8(2) . . ?
C12 C13 C20 123.2(2) . . ?
C14 C13 C20 120.1(2) . . ?
C15 C14 C13 121.9(2) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C10 119.6(2) . . ?
C14 C15 C24 120.7(2) . . ?
C10 C15 C24 119.6(2) . . ?
C11 C16 C17 109.9(2) . . ?
C11 C16 C19 112.0(2) . . ?
C17 C16 C19 107.4(2) . . ?
C11 C16 C18 109.7(2) . . ?
C17 C16 C18 110.3(2) . . ?
C19 C16 C18 107.6(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 107.7(3) . . ?
C22 C20 C23 107.7(3) . . ?
C21 C20 C23 110.5(3) . . ?
C22 C20 C13 112.8(2) . . ?
C21 C20 C13 109.0(2) . . ?
C23 C20 C13 109.1(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 C15 111.96(19) . . ?
N1 C24 H24A 109.2 . . ?
C15 C24 H24A 109.2 . . ?
N1 C24 H24B 109.2 . . ?
C15 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N1 C25 C26 113.81(19) . . ?
N1 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
N1 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N1 C26 C25 113.76(19) 3_557 . ?
N1 C26 H26A 108.8 3_557 . ?
C25 C26 H26A 108.8 . . ?
N1 C26 H26B 108.8 3_557 . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
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 1.7758(17) . ?
Ti1 O2 1.8131(17) . ?
Ti1 O3 1.8317(17) . ?
Ti1 O4 1.8735(17) . ?
Ti1 N1 2.3547(19) . ?
O1 C1 1.420(3) . ?
N1 C26 1.488(3) 3_557 ?
N1 C24 1.498(3) . ?
N1 C25 1.498(3) . ?
C1 C3 1.485(5) . ?
C1 C2 1.487(4) . ?
C1 H1 1.0000 . ?
O2 C5 1.423(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C8 1.423(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C10 1.357(3) . ?
C4 C5 1.507(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.499(4) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.509(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.505(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.398(3) . ?
C10 C11 1.406(3) . ?
C11 C12 1.399(4) . ?
C11 C16 1.539(3) . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(4) . ?
C13 C20 1.533(4) . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C24 1.501(3) . ?
C16 C17 1.539(4) . ?
C16 C19 1.540(4) . ?
C16 C18 1.538(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.520(4) . ?
C20 C21 1.524(5) . ?
C20 C23 1.530(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.517(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N1 1.488(3) 3_557 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
