#------------------------------------------------------------------------------
#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/73/4307349.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_4307349
loop_
_publ_author_name
'Timothy J. Boyle'
'Robin M. Sewell'
'Leigh Anna M. Ottley'
'Harry D. Pratt'
'Christopher J. Quintana'
'Scott D. Bunge'
_publ_contact_author_address     '1001 University Blvd, Albuquerque, NM 87106'
_publ_contact_author_email       tjboyle@sandia.gov
_publ_contact_author_fax         '(505) 272-7336'
_publ_contact_author_name        'Timothy J. Boyle et.al.'
_publ_section_title
;
Controlled Synthesis of a Structurally Characterized Family of Sterically
Constrained Heterocyclic Alkoxy-Modified Titanium Alkoxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1825
_journal_page_last               1835
_journal_paper_doi               10.1021/ic0618798
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C40 H38 N2 O4 Ti, C7 H8'
_chemical_formula_sum            'C47 H46 N2 O4 Ti'
_chemical_formula_weight         750.73
_chemical_name_common            '(7) Ti(OPy)2(DPE)2'
_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                 111.4920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9826(10)
_cell_length_b                   17.7669(12)
_cell_length_c                   15.9923(11)
_cell_measurement_reflns_used    7415
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      1.79
_cell_volume                     3961.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      203(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28405
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1584.0
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0559
_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)+(0.0588P)²+1.9399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                5872
_reflns_number_total             7170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0618798si20061106_104430_05.cif
_cod_data_source_block           6ma291s
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4307349
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 0.70110(2) 0.420533(19) 0.62135(2) 0.02109(11) Uani 1 1 d . . .
O1 O 0.61337(10) 0.46157(8) 0.51372(9) 0.0281(3) Uani 1 1 d . . .
O2 O 0.79984(9) 0.42610(8) 0.73817(9) 0.0261(3) Uani 1 1 d . . .
O3 O 0.61149(10) 0.36124(8) 0.64239(9) 0.0274(3) Uani 1 1 d . . .
O4 O 0.76784(10) 0.35440(8) 0.58119(9) 0.0277(3) Uani 1 1 d . . .
N1 N 0.77780(12) 0.51969(10) 0.58767(12) 0.0306(4) Uani 1 1 d . . .
N2 N 0.65537(11) 0.51461(9) 0.69178(11) 0.0236(4) Uani 1 1 d . . .
C1 C 0.62721(16) 0.52339(12) 0.46648(14) 0.0337(5) Uani 1 1 d . . .
H1A H 0.5774 0.5611 0.4603 0.040 Uiso 1 1 calc R . .
H1B H 0.6218 0.5076 0.4061 0.040 Uiso 1 1 calc R . .
C2 C 0.72375(17) 0.55740(13) 0.51415(15) 0.0352(5) Uani 1 1 d . . .
C3 C 0.7569(2) 0.62205(15) 0.48535(19) 0.0537(7) Uani 1 1 d . . .
H3 H 0.7174 0.6487 0.4345 0.064 Uiso 1 1 calc R . .
C4 C 0.8485(2) 0.64564(17) 0.5332(2) 0.0647(9) Uani 1 1 d . . .
H4 H 0.8726 0.6890 0.5151 0.078 Uiso 1 1 calc R . .
C5 C 0.9056(2) 0.60615(17) 0.6079(2) 0.0582(8) Uani 1 1 d . . .
H5 H 0.9689 0.6216 0.6404 0.070 Uiso 1 1 calc R . .
C6 C 0.86766(17) 0.54335(15) 0.63392(17) 0.0424(6) Uani 1 1 d . . .
H6 H 0.9057 0.5165 0.6853 0.051 Uiso 1 1 calc R . .
C7 C 0.57697(15) 0.55808(12) 0.65786(15) 0.0301(5) Uani 1 1 d . . .
H7 H 0.5389 0.5541 0.5965 0.036 Uiso 1 1 calc R . .
C8 C 0.55055(16) 0.60834(13) 0.71029(16) 0.0374(5) Uani 1 1 d . . .
H8 H 0.4954 0.6382 0.6850 0.045 Uiso 1 1 calc R . .
C9 C 0.60611(17) 0.61412(13) 0.80029(16) 0.0393(6) Uani 1 1 d . . .
H9 H 0.5888 0.6475 0.8374 0.047 Uiso 1 1 calc R . .
C10 C 0.68731(16) 0.57054(12) 0.83534(15) 0.0339(5) Uani 1 1 d . . .
H10 H 0.7268 0.5743 0.8964 0.041 Uiso 1 1 calc R . .
C11 C 0.70996(14) 0.52091(11) 0.77899(13) 0.0256(4) Uani 1 1 d . . .
C12 C 0.79549(15) 0.46965(13) 0.80892(14) 0.0324(5) Uani 1 1 d . . .
H12A H 0.8541 0.4998 0.8337 0.039 Uiso 1 1 calc R . .
H12B H 0.7921 0.4365 0.8567 0.039 Uiso 1 1 calc R . .
C13 C 0.59009(14) 0.28999(11) 0.66867(13) 0.0252(4) Uani 1 1 d . . .
C14 C 0.67987(15) 0.25852(12) 0.74199(14) 0.0315(5) Uani 1 1 d . . .
H14A H 0.7292 0.2498 0.7173 0.047 Uiso 1 1 calc R . .
H14B H 0.6643 0.2114 0.7642 0.047 Uiso 1 1 calc R . .
H14C H 0.7030 0.2943 0.7910 0.047 Uiso 1 1 calc R . .
C15 C 0.51015(14) 0.29947(12) 0.70722(13) 0.0276(4) Uani 1 1 d . . .
C16 C 0.49170(16) 0.36911(13) 0.73649(14) 0.0340(5) Uani 1 1 d . . .
H16 H 0.5277 0.4113 0.7323 0.041 Uiso 1 1 calc R . .
C17 C 0.42004(17) 0.37711(15) 0.77214(16) 0.0417(6) Uani 1 1 d . . .
H17 H 0.4075 0.4248 0.7909 0.050 Uiso 1 1 calc R . .
C18 C 0.36765(17) 0.31575(15) 0.78008(16) 0.0446(6) Uani 1 1 d . . .
H18 H 0.3195 0.3214 0.8043 0.054 Uiso 1 1 calc R . .
C19 C 0.38611(18) 0.24626(15) 0.75249(18) 0.0481(6) Uani 1 1 d . . .
H19 H 0.3511 0.2040 0.7584 0.058 Uiso 1 1 calc R . .
C20 C 0.45650(17) 0.23831(13) 0.71577(17) 0.0401(6) Uani 1 1 d . . .
H20 H 0.4680 0.1906 0.6964 0.048 Uiso 1 1 calc R . .
C21 C 0.55310(14) 0.23964(11) 0.58491(14) 0.0261(4) Uani 1 1 d . . .
C22 C 0.49059(16) 0.27017(13) 0.50480(15) 0.0364(5) Uani 1 1 d . . .
H22 H 0.4724 0.3210 0.5032 0.044 Uiso 1 1 calc R . .
C23 C 0.45466(17) 0.22724(14) 0.42754(16) 0.0418(6) Uani 1 1 d . . .
H23 H 0.4122 0.2489 0.3741 0.050 Uiso 1 1 calc R . .
C24 C 0.48100(17) 0.15243(13) 0.42860(16) 0.0393(6) Uani 1 1 d . . .
H24 H 0.4568 0.1231 0.3761 0.047 Uiso 1 1 calc R . .
C25 C 0.54271(17) 0.12160(13) 0.50706(16) 0.0387(5) Uani 1 1 d . . .
H25 H 0.5613 0.0709 0.5082 0.046 Uiso 1 1 calc R . .
C26 C 0.57814(16) 0.16455(12) 0.58506(15) 0.0324(5) Uani 1 1 d . . .
H26 H 0.6196 0.1424 0.6385 0.039 Uiso 1 1 calc R . .
C27 C 0.74462(16) 0.24536(13) 0.49020(16) 0.0371(5) Uani 1 1 d . . .
H27A H 0.7519 0.2120 0.5403 0.056 Uiso 1 1 calc R . .
H27B H 0.7657 0.2198 0.4471 0.056 Uiso 1 1 calc R . .
H27C H 0.6777 0.2595 0.4615 0.056 Uiso 1 1 calc R . .
C28 C 0.80568(14) 0.31629(11) 0.52472(13) 0.0260(4) Uani 1 1 d . . .
C29 C 0.80291(14) 0.37037(12) 0.44893(13) 0.0278(5) Uani 1 1 d . . .
C30 C 0.72729(17) 0.37176(14) 0.36752(15) 0.0415(6) Uani 1 1 d . . .
H30 H 0.6780 0.3360 0.3559 0.050 Uiso 1 1 calc R . .
C31 C 0.7224(2) 0.42487(16) 0.30242(17) 0.0526(7) Uani 1 1 d . . .
H31 H 0.6706 0.4243 0.2470 0.063 Uiso 1 1 calc R . .
C32 C 0.7928(2) 0.47820(16) 0.31867(17) 0.0505(7) Uani 1 1 d . . .
H32 H 0.7889 0.5149 0.2751 0.061 Uiso 1 1 calc R . .
C33 C 0.86911(19) 0.47770(16) 0.39891(19) 0.0517(7) Uani 1 1 d . . .
H33 H 0.9180 0.5138 0.4102 0.062 Uiso 1 1 calc R . .
C34 C 0.87442(17) 0.42409(14) 0.46344(17) 0.0431(6) Uani 1 1 d . . .
H34 H 0.9273 0.4240 0.5180 0.052 Uiso 1 1 calc R . .
C35 C 0.90919(14) 0.29295(11) 0.57995(14) 0.0267(4) Uani 1 1 d . . .
C36 C 0.96069(16) 0.24898(13) 0.54102(16) 0.0361(5) Uani 1 1 d . . .
H36 H 0.9325 0.2346 0.4804 0.043 Uiso 1 1 calc R . .
C37 C 1.05357(18) 0.22638(14) 0.59182(19) 0.0472(7) Uani 1 1 d . . .
H37 H 1.0876 0.1959 0.5657 0.057 Uiso 1 1 calc R . .
C38 C 1.09620(17) 0.24835(16) 0.6802(2) 0.0520(7) Uani 1 1 d . . .
H38 H 1.1595 0.2337 0.7140 0.062 Uiso 1 1 calc R . .
C39 C 1.04589(17) 0.29177(15) 0.71871(18) 0.0465(6) Uani 1 1 d . . .
H39 H 1.0749 0.3067 0.7791 0.056 Uiso 1 1 calc R . .
C40 C 0.95242(16) 0.31379(13) 0.66924(15) 0.0356(5) Uani 1 1 d . . .
H40 H 0.9183 0.3430 0.6965 0.043 Uiso 1 1 calc R . .
C41 C 0.9100(2) 0.4815(2) 0.1522(2) 0.0747(9) Uani 1 1 d . . .
H41A H 0.9179 0.4554 0.2077 0.112 Uiso 1 1 calc R . .
H41B H 0.9252 0.5343 0.1647 0.112 Uiso 1 1 calc R . .
H41C H 0.9526 0.4597 0.1255 0.112 Uiso 1 1 calc R . .
C42 C 0.8101(2) 0.47389(18) 0.08950(18) 0.0576(8) Uani 1 1 d . . .
C43 C 0.7756(3) 0.41234(18) 0.0359(2) 0.0699(9) Uani 1 1 d . . .
H43 H 0.8182 0.3730 0.0376 0.084 Uiso 1 1 calc R . .
C44 C 0.6812(4) 0.4056(3) -0.0204(3) 0.1051(16) Uani 1 1 d . . .
H44 H 0.6595 0.3634 -0.0578 0.126 Uiso 1 1 calc R . .
C45 C 0.6193(3) 0.4635(3) -0.0198(3) 0.1023(15) Uani 1 1 d . . .
H45 H 0.5540 0.4595 -0.0563 0.123 Uiso 1 1 calc R . .
C46 C 0.6507(3) 0.5263(3) 0.0326(3) 0.0854(12) Uani 1 1 d . . .
H46 H 0.6073 0.5650 0.0311 0.102 Uiso 1 1 calc R . .
C47 C 0.7440(2) 0.53274(19) 0.08621(19) 0.0622(8) Uani 1 1 d . . .
H47 H 0.7655 0.5761 0.1215 0.075 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'
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'
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
O4 Ti1 O3 103.28(6) . . ?
O4 Ti1 O1 102.61(6) . . ?
O3 Ti1 O1 94.43(6) . . ?
O4 Ti1 O2 92.87(6) . . ?
O3 Ti1 O2 101.94(6) . . ?
O1 Ti1 O2 154.28(6) . . ?
O4 Ti1 N2 165.36(6) . . ?
O3 Ti1 N2 87.55(6) . . ?
O1 Ti1 N2 86.09(6) . . ?
O2 Ti1 N2 75.05(6) . . ?
O4 Ti1 N1 91.50(6) . . ?
O3 Ti1 N1 163.17(6) . . ?
O1 Ti1 N1 74.23(6) . . ?
O2 Ti1 N1 85.07(6) . . ?
N2 Ti1 N1 79.43(6) . . ?
C1 O1 Ti1 127.42(13) . . ?
C12 O2 Ti1 124.93(12) . . ?
C13 O3 Ti1 146.57(12) . . ?
C28 O4 Ti1 161.63(13) . . ?
C2 N1 C6 119.3(2) . . ?
C2 N1 Ti1 113.62(14) . . ?
C6 N1 Ti1 127.11(16) . . ?
C11 N2 C7 118.89(17) . . ?
C11 N2 Ti1 113.61(13) . . ?
C7 N2 Ti1 127.20(14) . . ?
O1 C1 C2 110.58(17) . . ?
N1 C2 C3 121.9(2) . . ?
N1 C2 C1 114.03(19) . . ?
C3 C2 C1 124.0(2) . . ?
C4 C3 C2 118.2(3) . . ?
C3 C4 C5 120.3(3) . . ?
C4 C5 C6 118.6(3) . . ?
N1 C6 C5 121.7(2) . . ?
N2 C7 C8 122.0(2) . . ?
C9 C8 C7 119.1(2) . . ?
C10 C9 C8 119.3(2) . . ?
C9 C10 C11 118.8(2) . . ?
N2 C11 C10 121.87(19) . . ?
N2 C11 C12 113.97(17) . . ?
C10 C11 C12 124.16(19) . . ?
O2 C12 C11 111.53(17) . . ?
O3 C13 C14 108.97(16) . . ?
O3 C13 C21 108.21(15) . . ?
C14 C13 C21 112.99(17) . . ?
O3 C13 C15 108.43(16) . . ?
C14 C13 C15 109.06(16) . . ?
C21 C13 C15 109.09(16) . . ?
C16 C15 C20 118.1(2) . . ?
C16 C15 C13 120.80(18) . . ?
C20 C15 C13 121.06(19) . . ?
C15 C16 C17 120.5(2) . . ?
C18 C17 C16 120.5(2) . . ?
C19 C18 C17 119.6(2) . . ?
C18 C19 C20 120.1(2) . . ?
C15 C20 C19 121.2(2) . . ?
C26 C21 C22 117.9(2) . . ?
C26 C21 C13 123.26(19) . . ?
C22 C21 C13 118.84(18) . . ?
C23 C22 C21 121.2(2) . . ?
C22 C23 C24 120.2(2) . . ?
C25 C24 C23 119.2(2) . . ?
C24 C25 C26 120.6(2) . . ?
C21 C26 C25 120.8(2) . . ?
O4 C28 C35 108.74(16) . . ?
O4 C28 C29 107.78(16) . . ?
C35 C28 C29 110.66(16) . . ?
O4 C28 C27 107.41(16) . . ?
C35 C28 C27 109.18(17) . . ?
C29 C28 C27 112.92(17) . . ?
C30 C29 C34 117.5(2) . . ?
C30 C29 C28 122.1(2) . . ?
C34 C29 C28 120.13(19) . . ?
C29 C30 C31 121.4(2) . . ?
C32 C31 C30 120.2(2) . . ?
C33 C32 C31 119.6(2) . . ?
C32 C33 C34 120.2(3) . . ?
C33 C34 C29 121.2(2) . . ?
C40 C35 C36 118.9(2) . . ?
C40 C35 C28 120.91(18) . . ?
C36 C35 C28 120.15(19) . . ?
C37 C36 C35 120.0(2) . . ?
C38 C37 C36 120.5(2) . . ?
C39 C38 C37 119.7(2) . . ?
C38 C39 C40 120.5(2) . . ?
C35 C40 C39 120.3(2) . . ?
C43 C42 C47 117.7(3) . . ?
C43 C42 C41 123.8(3) . . ?
C47 C42 C41 118.5(3) . . ?
C42 C43 C44 122.8(4) . . ?
C43 C44 C45 117.4(4) . . ?
C46 C45 C44 121.8(4) . . ?
C47 C46 C45 120.0(4) . . ?
C46 C47 C42 120.3(4) . . ?
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 O4 1.8065(13) . ?
Ti1 O3 1.8321(14) . ?
Ti1 O1 1.8879(14) . ?
Ti1 O2 1.9140(14) . ?
Ti1 N2 2.2578(16) . ?
Ti1 N1 2.2733(17) . ?
O1 C1 1.391(2) . ?
O2 C12 1.392(2) . ?
O3 C13 1.407(2) . ?
O4 C28 1.404(2) . ?
N1 C2 1.338(3) . ?
N1 C6 1.344(3) . ?
N2 C11 1.338(3) . ?
N2 C7 1.343(3) . ?
C1 C2 1.493(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.370(4) . ?
C4 C5 1.379(4) . ?
C5 C6 1.384(4) . ?
C7 C8 1.378(3) . ?
C8 C9 1.377(3) . ?
C9 C10 1.376(3) . ?
C10 C11 1.389(3) . ?
C11 C12 1.500(3) . ?
C13 C14 1.530(3) . ?
C13 C21 1.536(3) . ?
C13 C15 1.544(3) . ?
C15 C16 1.386(3) . ?
C15 C20 1.388(3) . ?
C16 C17 1.395(3) . ?
C17 C18 1.376(4) . ?
C18 C19 1.373(4) . ?
C19 C20 1.390(3) . ?
C21 C26 1.386(3) . ?
C21 C22 1.391(3) . ?
C22 C23 1.382(3) . ?
C23 C24 1.385(3) . ?
C24 C25 1.371(3) . ?
C25 C26 1.391(3) . ?
C27 C28 1.536(3) . ?
C28 C35 1.534(3) . ?
C28 C29 1.535(3) . ?
C29 C30 1.378(3) . ?
C29 C34 1.389(3) . ?
C30 C31 1.387(4) . ?
C31 C32 1.371(4) . ?
C32 C33 1.370(4) . ?
C33 C34 1.385(3) . ?
C35 C40 1.385(3) . ?
C35 C36 1.395(3) . ?
C36 C37 1.389(3) . ?
C37 C38 1.377(4) . ?
C38 C39 1.372(4) . ?
C39 C40 1.389(3) . ?
C41 C42 1.471(4) . ?
C42 C43 1.369(4) . ?
C42 C47 1.428(4) . ?
C43 C44 1.375(6) . ?
C44 C45 1.387(6) . ?
C45 C46 1.372(6) . ?
C46 C47 1.350(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139128837
