#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/77/7007796.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_7007796
loop_
_publ_author_name
'Clarkson, Guy J.'
'Gibson, Vernon C.'
'Goh, Peter K. Y.'
'Hammond, Max L.'
'Knight, Paul D.'
'Scott, Peter'
'Smit, Theo M.'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 Group 4 catalysts for ethene polymerization containing tetradentate
 salicylaldiminato ligands.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5484
_journal_page_last               5491
_journal_paper_doi               10.1039/b610555f
_journal_year                    2006
_chemical_formula_sum            'C42 H51 Cl2 N3 O2 Ti'
_chemical_formula_weight         748.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                97.867(13)
_cell_angle_beta                 99.001(11)
_cell_angle_gamma                99.407(12)
_cell_formula_units_Z            2
_cell_length_a                   11.989(2)
_cell_length_b                   13.040(2)
_cell_length_c                   13.724(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      11.09
_cell_volume                     2061.4(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6456
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.31
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.233
_exptl_absorpt_correction_T_max  0.3046
_exptl_absorpt_correction_T_min  0.1853
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
SHELXTL, Bruker AXS Ltd.,
Version 5.03 (release 1994)
Semi-empirical absorption correction using psi-scans
implemented in the XPREP program.
;
_exptl_crystal_colour            Ruby
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       needles
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0002(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_obs          0.0474
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0678P)²+0.6851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1308
_refine_ls_wR_factor_obs         0.1195
_reflns_number_observed          4935
_reflns_number_total             6113
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b610555f.txt
_cod_data_source_block           VG0070
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+0.6851P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+0.6851P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2061.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C42 H51 N3 O2 Cl2 Ti'
_cod_database_code               7007796
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ti Ti 0.26521(4) 0.22752(4) 0.02963(4) 0.0388(2) Uani 1 d . .
Cl1 Cl 0.24167(7) 0.26830(6) -0.13163(6) 0.0554(2) Uani 1 d . .
Cl2 Cl 0.08532(7) 0.26461(8) 0.04422(8) 0.0669(3) Uani 1 d . .
O1 O 0.3672(2) 0.34903(15) 0.0888(2) 0.0435(5) Uani 1 d . .
C1 C 0.4688(3) 0.3704(2) 0.1519(2) 0.0414(6) Uani 1 d . .
C2 C 0.5063(3) 0.4691(2) 0.2137(2) 0.0455(7) Uani 1 d . .
C3 C 0.6090(3) 0.4807(2) 0.2808(3) 0.0515(8) Uani 1 d . .
H3A H 0.6347(3) 0.5449(2) 0.3236(3) 0.062 Uiso 1 calc R .
C4 C 0.6767(3) 0.4034(2) 0.2892(2) 0.0491(7) Uani 1 d . .
C5 C 0.6403(3) 0.3097(2) 0.2227(2) 0.0464(7) Uani 1 d . .
H5A H 0.6850(3) 0.2578(2) 0.2242(2) 0.056 Uiso 1 calc R .
C6 C 0.5372(3) 0.2914(2) 0.1529(2) 0.0418(6) Uani 1 d . .
C7 C 0.5139(3) 0.2006(2) 0.0739(2) 0.0417(7) Uani 1 d . .
H7A H 0.5690(3) 0.1579(2) 0.0740(2) 0.050 Uiso 1 calc R .
N7 N 0.4242(2) 0.1726(2) 0.0032(2) 0.0388(5) Uani 1 d . .
C8 C 0.4332(3) 0.1053(2) -0.0869(2) 0.0407(6) Uani 1 d . .
C9 C 0.5384(3) 0.1116(3) -0.1172(3) 0.0494(7) Uani 1 d . .
H9A H 0.6037(3) 0.1514(3) -0.0747(3) 0.059 Uiso 1 calc R .
C10 C 0.5488(3) 0.0590(3) -0.2112(3) 0.0589(9) Uani 1 d . .
H10A H 0.6211(3) 0.0607(3) -0.2283(3) 0.071 Uiso 1 calc R .
C11 C 0.4537(3) 0.0060(3) -0.2767(3) 0.0595(9) Uani 1 d . .
H11A H 0.4613(3) -0.0260(3) -0.3396(3) 0.071 Uiso 1 calc R .
C12 C 0.3434(3) -0.0015(2) -0.2511(2) 0.0490(7) Uani 1 d . .
C13 C 0.2430(3) -0.0537(3) -0.3194(3) 0.0604(9) Uani 1 d . .
H13A H 0.2494(3) -0.0805(3) -0.3843(3) 0.072 Uiso 1 calc R .
C14 C 0.1371(3) -0.0659(3) -0.2936(3) 0.0598(9) Uani 1 d . .
H14A H 0.0724(3) -0.0993(3) -0.3407(3) 0.072 Uiso 1 calc R .
C15 C 0.1261(3) -0.0277(3) -0.1954(2) 0.0499(7) Uani 1 d . .
H15A H 0.0545(3) -0.0385(3) -0.1764(2) 0.060 Uiso 1 calc R .
C16 C 0.2210(3) 0.0252(2) -0.1278(2) 0.0407(6) Uani 1 d . .
C17 C 0.3329(3) 0.0445(2) -0.1524(2) 0.0400(6) Uani 1 d . .
N18 N 0.2119(2) 0.0616(2) -0.0263(2) 0.0391(5) Uani 1 d . .
C18 C 0.1752(2) -0.0110(2) 0.0232(2) 0.0402(6) Uani 1 d . .
H18A H 0.1478(2) -0.0786(2) -0.0129(2) 0.048 Uiso 1 calc R .
C19 C 0.1728(3) 0.0030(2) 0.1283(2) 0.0409(6) Uani 1 d . .
C20 C 0.1328(3) -0.0880(2) 0.1669(2) 0.0446(7) Uani 1 d . .
H20A H 0.1012(3) -0.1508(2) 0.1233(2) 0.054 Uiso 1 calc R .
C21 C 0.1398(3) -0.0853(2) 0.2683(2) 0.0457(7) Uani 1 d . .
C22 C 0.1830(3) 0.0137(3) 0.3303(2) 0.0494(7) Uani 1 d . .
H22A H 0.1835(3) 0.0173(3) 0.3985(2) 0.059 Uiso 1 calc R .
C23 C 0.2248(3) 0.1059(2) 0.2970(2) 0.0458(7) Uani 1 d . .
C24 C 0.2238(3) 0.0992(2) 0.1925(2) 0.0420(6) Uani 1 d . .
O24 O 0.2725(2) 0.17967(15) 0.1535(2) 0.0439(5) Uani 1 d . .
C25 C 0.4395(3) 0.5595(2) 0.2046(3) 0.0526(8) Uani 1 d . .
C26 C 0.4346(4) 0.5868(3) 0.0995(3) 0.0673(10) Uani 1 d . .
H26A H 0.3930(4) 0.6432(3) 0.0931(3) 0.101 Uiso 1 calc R .
H26B H 0.3964(4) 0.5260(3) 0.0511(3) 0.101 Uiso 1 calc R .
H26C H 0.5113(4) 0.6083(3) 0.0881(3) 0.101 Uiso 1 calc R .
C27 C 0.3175(3) 0.5279(3) 0.2262(4) 0.0711(11) Uani 1 d . .
H27A H 0.3223(3) 0.5111(3) 0.2925(4) 0.107 Uiso 1 calc R .
H27B H 0.2767(3) 0.4675(3) 0.1785(4) 0.107 Uiso 1 calc R .
H27C H 0.2774(3) 0.5855(3) 0.2211(4) 0.107 Uiso 1 calc R .
C28 C 0.4993(4) 0.6598(3) 0.2796(3) 0.0719(11) Uani 1 d . .
H28A H 0.5037(4) 0.6451(3) 0.3466(3) 0.108 Uiso 1 calc R .
H28B H 0.4560(4) 0.7148(3) 0.2715(3) 0.108 Uiso 1 calc R .
H28C H 0.5755(4) 0.6820(3) 0.2673(3) 0.108 Uiso 1 calc R .
C29 C 0.7850(3) 0.4262(3) 0.3706(3) 0.0641(10) Uani 1 d . .
C30 C 0.8576(4) 0.5331(4) 0.3707(4) 0.098(2) Uani 1 d . .
H30A H 0.8109(4) 0.5862(4) 0.3752(4) 0.146 Uiso 1 calc R .
H30B H 0.8880(4) 0.5319(4) 0.3099(4) 0.146 Uiso 1 calc R .
H30C H 0.9199(4) 0.5489(4) 0.4270(4) 0.146 Uiso 1 calc R .
C31 C 0.7449(5) 0.4320(5) 0.4733(3) 0.100(2) Uani 1 d . .
H31A H 0.6997(5) 0.4861(5) 0.4802(3) 0.150 Uiso 1 calc R .
H31B H 0.8109(5) 0.4482(5) 0.5262(3) 0.150 Uiso 1 calc R .
H31C H 0.6993(5) 0.3654(5) 0.4770(3) 0.150 Uiso 1 calc R .
C32 C 0.8549(5) 0.3410(4) 0.3635(5) 0.116(2) Uani 1 d . .
H32A H 0.8071(5) 0.2743(4) 0.3636(5) 0.173 Uiso 1 calc R .
H32B H 0.9172(5) 0.3555(4) 0.4198(5) 0.173 Uiso 1 calc R .
H32C H 0.8853(5) 0.3385(4) 0.3027(5) 0.173 Uiso 1 calc R .
C33 C 0.1088(3) -0.1829(3) 0.3162(3) 0.0559(8) Uani 1 d . .
C34 C 0.0681(4) -0.2828(3) 0.2377(3) 0.0654(10) Uani 1 d . .
H34A H 0.0494(4) -0.3423(3) 0.2703(3) 0.098 Uiso 1 calc R .
H34B H 0.1281(4) -0.2934(3) 0.2007(3) 0.098 Uiso 1 calc R .
H34C H 0.0011(4) -0.2753(3) 0.1927(3) 0.098 Uiso 1 calc R .
C35 C 0.2192(4) -0.1965(4) 0.3851(3) 0.0859(14) Uani 1 d . .
H35A H 0.2022(4) -0.2573(4) 0.4163(3) 0.129 Uiso 1 calc R .
H35B H 0.2460(4) -0.1350(4) 0.4357(3) 0.129 Uiso 1 calc R .
H35C H 0.2776(4) -0.2055(4) 0.3459(3) 0.129 Uiso 1 calc R .
C36 C 0.0141(5) -0.1688(4) 0.3773(4) 0.090(2) Uani 1 d . .
H36A H -0.0046(5) -0.2304(4) 0.4070(4) 0.136 Uiso 1 calc R .
H36B H -0.0531(5) -0.1589(4) 0.3342(4) 0.136 Uiso 1 calc R .
H36C H 0.0407(5) -0.1083(4) 0.4290(4) 0.136 Uiso 1 calc R .
C37 C 0.2670(4) 0.2108(3) 0.3693(3) 0.0613(9) Uani 1 d . .
C38 C 0.1935(5) 0.2903(3) 0.3355(4) 0.092(2) Uani 1 d . .
H38A H 0.1140(5) 0.2631(3) 0.3351(4) 0.138 Uiso 1 calc R .
H38B H 0.2032(5) 0.3016(3) 0.2694(4) 0.138 Uiso 1 calc R .
H38C H 0.2174(5) 0.3560(3) 0.3810(4) 0.138 Uiso 1 calc R .
C39 C 0.2535(5) 0.1988(4) 0.4774(3) 0.090(2) Uani 1 d . .
H39A H 0.1742(5) 0.1730(4) 0.4789(3) 0.135 Uiso 1 calc R .
H39B H 0.2787(5) 0.2661(4) 0.5201(3) 0.135 Uiso 1 calc R .
H39C H 0.2992(5) 0.1499(4) 0.5004(3) 0.135 Uiso 1 calc R .
C40 C 0.3944(4) 0.2519(4) 0.3709(3) 0.091(2) Uani 1 d . .
H40A H 0.4193(4) 0.3174(4) 0.4164(3) 0.136 Uiso 1 calc R .
H40B H 0.4051(4) 0.2628(4) 0.3049(3) 0.136 Uiso 1 calc R .
H40C H 0.4386(4) 0.2013(4) 0.3922(3) 0.136 Uiso 1 calc R .
N50 N 0.7897(3) 0.2726(4) 0.0289(4) 0.1033(15) Uani 1 d . .
C51 C 0.8237(4) 0.3593(4) 0.0455(4) 0.0806(12) Uani 1 d . .
C52 C 0.8653(7) 0.4716(5) 0.0673(6) 0.144(3) Uani 1 d . .
H52A H 0.8727(7) 0.4979(5) 0.0062(6) 0.216 Uiso 1 d R .
H52B H 0.9389(7) 0.4864(5) 0.1109(6) 0.216 Uiso 1 d R .
H52C H 0.8119(7) 0.5052(5) 0.0994(6) 0.216 Uiso 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Ti O24 90.57(9) . . ?
O1 Ti N18 155.88(9) . . ?
O24 Ti N18 81.86(9) . . ?
O1 Ti N7 82.39(9) . . ?
O24 Ti N7 92.27(9) . . ?
N18 Ti N7 75.11(9) . . ?
O1 Ti Cl2 105.08(7) . . ?
O24 Ti Cl2 88.71(7) . . ?
N18 Ti Cl2 97.65(7) . . ?
N7 Ti Cl2 172.46(7) . . ?
O1 Ti Cl1 96.08(7) . . ?
O24 Ti Cl1 173.35(7) . . ?
N18 Ti Cl1 91.95(7) . . ?
N7 Ti Cl1 88.45(7) . . ?
Cl2 Ti Cl1 89.72(4) . . ?
C1 O1 Ti 134.3(2) . . ?
O1 C1 C2 120.4(3) . . ?
O1 C1 C6 118.2(3) . . ?
C2 C1 C6 121.3(3) . . ?
C3 C2 C1 115.8(3) . . ?
C3 C2 C25 122.5(3) . . ?
C1 C2 C25 121.7(3) . . ?
C2 C3 C4 125.2(3) . . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 C29 123.9(3) . . ?
C3 C4 C29 119.0(3) . . ?
C4 C5 C6 121.3(3) . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C7 118.6(3) . . ?
C1 C6 C7 121.6(3) . . ?
N7 C7 C6 126.7(3) . . ?
C7 N7 C8 118.3(3) . . ?
C7 N7 Ti 117.8(2) . . ?
C8 N7 Ti 123.9(2) . . ?
C9 C8 C17 119.3(3) . . ?
C9 C8 N7 119.2(3) . . ?
C17 C8 N7 120.9(3) . . ?
C8 C9 C10 121.5(3) . . ?
C11 C10 C9 120.1(3) . . ?
C10 C11 C12 121.1(3) . . ?
C11 C12 C13 121.9(3) . . ?
C11 C12 C17 119.2(3) . . ?
C13 C12 C17 118.9(3) . . ?
C14 C13 C12 122.2(3) . . ?
C13 C14 C15 119.7(3) . . ?
C16 C15 C14 119.8(3) . . ?
C15 C16 C17 122.8(3) . . ?
C15 C16 N18 120.4(3) . . ?
C17 C16 N18 116.8(3) . . ?
C16 C17 C8 125.0(3) . . ?
C16 C17 C12 116.5(3) . . ?
C8 C17 C12 118.5(3) . . ?
C18 N18 C16 115.7(2) . . ?
C18 N18 Ti 126.8(2) . . ?
C16 N18 Ti 117.5(2) . . ?
N18 C18 C19 126.3(3) . . ?
C20 C19 C24 121.2(3) . . ?
C20 C19 C18 116.5(3) . . ?
C24 C19 C18 121.7(3) . . ?
C21 C20 C19 120.9(3) . . ?
C20 C21 C22 116.8(3) . . ?
C20 C21 C33 123.8(3) . . ?
C22 C21 C33 119.3(3) . . ?
C23 C22 C21 125.0(3) . . ?
C22 C23 C24 116.9(3) . . ?
C22 C23 C37 121.5(3) . . ?
C24 C23 C37 121.6(3) . . ?
O24 C24 C19 119.0(3) . . ?
O24 C24 C23 122.1(3) . . ?
C19 C24 C23 118.9(3) . . ?
C24 O24 Ti 139.3(2) . . ?
C26 C25 C2 108.9(3) . . ?
C26 C25 C27 110.7(3) . . ?
C2 C25 C27 110.6(3) . . ?
C26 C25 C28 107.6(3) . . ?
C2 C25 C28 111.5(3) . . ?
C27 C25 C28 107.5(3) . . ?
C32 C29 C30 111.1(4) . . ?
C32 C29 C4 112.8(3) . . ?
C30 C29 C4 111.2(3) . . ?
C32 C29 C31 107.4(4) . . ?
C30 C29 C31 106.6(4) . . ?
C4 C29 C31 107.3(4) . . ?
C21 C33 C34 111.7(3) . . ?
C21 C33 C36 110.2(3) . . ?
C34 C33 C36 109.0(3) . . ?
C21 C33 C35 107.7(3) . . ?
C34 C33 C35 107.9(3) . . ?
C36 C33 C35 110.3(4) . . ?
C40 C37 C23 110.6(3) . . ?
C40 C37 C38 110.8(4) . . ?
C23 C37 C38 108.3(3) . . ?
C40 C37 C39 107.5(4) . . ?
C23 C37 C39 111.8(3) . . ?
C38 C37 C39 107.9(4) . . ?
N50 C51 C52 178.8(6) . . ?
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
Ti O1 1.835(2) . ?
Ti O24 1.884(2) . ?
Ti N18 2.150(2) . ?
Ti N7 2.207(2) . ?
Ti Cl2 2.3184(11) . ?
Ti Cl1 2.3315(10) . ?
O1 C1 1.344(4) . ?
C1 C2 1.404(4) . ?
C1 C6 1.418(4) . ?
C2 C3 1.390(5) . ?
C2 C25 1.538(4) . ?
C3 C4 1.399(5) . ?
C4 C5 1.382(4) . ?
C4 C29 1.533(5) . ?
C5 C6 1.404(4) . ?
C6 C7 1.450(4) . ?
C7 N7 1.296(4) . ?
N7 C8 1.444(4) . ?
C8 C9 1.381(4) . ?
C8 C17 1.428(4) . ?
C9 C10 1.409(5) . ?
C10 C11 1.356(5) . ?
C11 C12 1.412(5) . ?
C12 C13 1.413(5) . ?
C12 C17 1.438(4) . ?
C13 C14 1.361(5) . ?
C14 C15 1.406(5) . ?
C15 C16 1.367(4) . ?
C16 C17 1.424(4) . ?
C16 N18 1.435(4) . ?
N18 C18 1.298(4) . ?
C18 C19 1.434(4) . ?
C19 C20 1.409(4) . ?
C19 C24 1.415(4) . ?
C20 C21 1.375(4) . ?
C21 C22 1.415(4) . ?
C21 C33 1.530(4) . ?
C22 C23 1.389(5) . ?
C23 C24 1.424(4) . ?
C23 C37 1.535(4) . ?
C24 O24 1.333(4) . ?
C25 C26 1.528(5) . ?
C25 C27 1.539(5) . ?
C25 C28 1.542(5) . ?
C29 C32 1.499(6) . ?
C29 C30 1.518(6) . ?
C29 C31 1.556(7) . ?
C33 C34 1.530(5) . ?
C33 C36 1.533(6) . ?
C33 C35 1.551(6) . ?
C37 C40 1.529(6) . ?
C37 C38 1.540(6) . ?
C37 C39 1.543(5) . ?
N50 C51 1.116(6) . ?
C51 C52 1.442(7) . ?
