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#$Date: 2025-01-29 01:56:45 +0200 (Wed, 29 Jan 2025) $
#$Revision: 297507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717909.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_7717909
loop_
_publ_author_name
'Eilers, Marcel'
'Bültena, Saskia'
'Schwitalla, Kevin'
'Schmidtmann, Marc'
'Beckhaus, Rüdiger'
_publ_section_title
;
 Synthesis, characterization and functionalization of titanium
 κ¹N amidinato complexes from carbodiimides.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1972
_journal_page_last               1979
_journal_paper_doi               10.1039/d4dt03261f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_structural     Ti(C22H22ClN)(C22H32N2)
_chemical_formula_sum            'C44 H54 Cl N3 Ti'
_chemical_formula_weight         708.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-14 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.118(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1467(8)
_cell_length_b                   18.2623(17)
_cell_length_c                   21.447(2)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.36
_cell_measurement_theta_min      2.20
_cell_volume                     3580.1(6)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            130934
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.724
_diffrn_reflns_theta_min         1.465
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       rod
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         14286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+1.7500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12596
_reflns_number_total             14286
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03261f2.cif
_cod_data_source_block           9
_cod_original_cell_volume        3580.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717909
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.20984(2) 0.36482(2) 0.38889(2) 0.01015(4) Uani 1 1 d . . . . .
Cl1 Cl 0.89768(4) 0.34757(2) 0.13885(2) 0.02716(7) Uani 1 1 d . . . . .
N1 N 0.33805(10) 0.37509(5) 0.31665(4) 0.01280(15) Uani 1 1 d . . . . .
N2 N 0.34481(10) 0.32024(5) 0.45698(4) 0.01233(15) Uani 1 1 d . . . . .
N3 N 0.24102(10) 0.26595(5) 0.55004(4) 0.01374(16) Uani 1 1 d . . . . .
C1 C 0.21492(11) 0.49127(5) 0.35559(5) 0.01182(16) Uani 1 1 d . . . . .
C2 C 0.29418(12) 0.48781(6) 0.41415(5) 0.01397(18) Uani 1 1 d . . . . .
H2 H 0.395489 0.497873 0.420703 0.017 Uiso 1 1 calc R U . . .
C3 C 0.19746(13) 0.46704(6) 0.46057(5) 0.01656(19) Uani 1 1 d . . . . .
H3 H 0.221767 0.461677 0.503776 0.020 Uiso 1 1 calc R U . . .
C4 C 0.05862(13) 0.45561(6) 0.43185(5) 0.01618(19) Uani 1 1 d . . . . .
H4 H -0.027002 0.440378 0.452004 0.019 Uiso 1 1 calc R U . . .
C5 C 0.06961(12) 0.47103(6) 0.36703(5) 0.01367(17) Uani 1 1 d . . . . .
H5 H -0.008213 0.468143 0.336543 0.016 Uiso 1 1 calc R U . . .
C6 C 0.28636(11) 0.50441(5) 0.29347(4) 0.01090(16) Uani 1 1 d . . . . .
C7 C 0.17085(11) 0.51399(6) 0.23859(5) 0.01205(17) Uani 1 1 d . . . . .
H7 H 0.112022 0.468062 0.233698 0.014 Uiso 1 1 calc R U . . .
C8 C 0.24664(12) 0.53055(6) 0.17703(5) 0.01424(18) Uani 1 1 d . . . . .
H8A H 0.314375 0.490138 0.167444 0.017 Uiso 1 1 calc R U . . .
H8B H 0.172254 0.534104 0.142439 0.017 Uiso 1 1 calc R U . . .
C9 C 0.33217(12) 0.60284(6) 0.18261(5) 0.01549(18) Uani 1 1 d . . . . .
H9 H 0.380794 0.612950 0.142504 0.019 Uiso 1 1 calc R U . . .
C10 C 0.44862(12) 0.59557(6) 0.23542(5) 0.01517(18) Uani 1 1 d . . . . .
H10A H 0.503520 0.642096 0.240000 0.018 Uiso 1 1 calc R U . . .
H10B H 0.518675 0.556467 0.225103 0.018 Uiso 1 1 calc R U . . .
C11 C 0.37649(11) 0.57703(6) 0.29722(5) 0.01264(17) Uani 1 1 d . . . . .
H11 H 0.453712 0.572958 0.331286 0.015 Uiso 1 1 calc R U . . .
C12 C 0.06748(12) 0.57893(6) 0.25088(5) 0.01448(18) Uani 1 1 d . . . . .
H12A H -0.004309 0.584140 0.215468 0.017 Uiso 1 1 calc R U . . .
H12B H 0.012949 0.569357 0.289059 0.017 Uiso 1 1 calc R U . . .
C13 C 0.23051(13) 0.66666(6) 0.19763(5) 0.01710(19) Uani 1 1 d . . . . .
H13A H 0.155943 0.673068 0.163428 0.021 Uiso 1 1 calc R U . . .
H13B H 0.287627 0.712553 0.201852 0.021 Uiso 1 1 calc R U . . .
C14 C 0.27183(12) 0.64048(6) 0.31208(5) 0.01485(18) Uani 1 1 d . . . . .
H14A H 0.223092 0.630102 0.351577 0.018 Uiso 1 1 calc R U . . .
H14B H 0.328347 0.686414 0.317519 0.018 Uiso 1 1 calc R U . . .
C15 C 0.15565(13) 0.64994(6) 0.25888(5) 0.01540(18) Uani 1 1 d . . . . .
H15 H 0.088467 0.691088 0.269079 0.018 Uiso 1 1 calc R U . . .
C16 C 0.37468(11) 0.43142(6) 0.28613(4) 0.01141(16) Uani 1 1 d . . . . .
C17 C 0.50433(11) 0.41927(6) 0.24570(5) 0.01224(17) Uani 1 1 d . . . . .
C18 C 0.48795(12) 0.37275(6) 0.19404(5) 0.01601(19) Uani 1 1 d . . . . .
H18 H 0.393209 0.355419 0.181874 0.019 Uiso 1 1 calc R U . . .
C19 C 0.60727(14) 0.35141(6) 0.16018(6) 0.0188(2) Uani 1 1 d . . . . .
H19 H 0.594470 0.320592 0.124710 0.023 Uiso 1 1 calc R U . . .
C20 C 0.74589(13) 0.37596(6) 0.17915(5) 0.0173(2) Uani 1 1 d . . . . .
C21 C 0.76519(12) 0.42270(7) 0.22962(6) 0.0186(2) Uani 1 1 d . . . . .
H21 H 0.860129 0.439989 0.241518 0.022 Uiso 1 1 calc R U . . .
C22 C 0.64431(12) 0.44419(6) 0.26285(5) 0.01612(19) Uani 1 1 d . . . . .
H22 H 0.657364 0.476155 0.297558 0.019 Uiso 1 1 calc R U . . .
C23 C 0.13954(11) 0.23959(5) 0.40079(5) 0.01151(16) Uani 1 1 d . . . . .
C24 C 0.17496(12) 0.25089(6) 0.33771(5) 0.01349(17) Uani 1 1 d . . . . .
H24 H 0.254707 0.229187 0.317394 0.016 Uiso 1 1 calc R U . . .
C25 C 0.07159(12) 0.29992(6) 0.31004(5) 0.01557(18) Uani 1 1 d . . . . .
H25 H 0.069992 0.316835 0.268127 0.019 Uiso 1 1 calc R U . . .
C26 C -0.02841(12) 0.31916(6) 0.35567(5) 0.01584(19) Uani 1 1 d . . . . .
H26 H -0.110458 0.350608 0.349684 0.019 Uiso 1 1 calc R U . . .
C27 C 0.01447(11) 0.28359(6) 0.41184(5) 0.01367(17) Uani 1 1 d . . . . .
H27 H -0.032183 0.288198 0.450491 0.016 Uiso 1 1 calc R U . . .
C28 C 0.22490(11) 0.19963(5) 0.45228(4) 0.01082(16) Uani 1 1 d . . . . .
C29 C 0.12270(11) 0.14640(6) 0.48692(5) 0.01277(17) Uani 1 1 d . . . . .
H29 H 0.040277 0.174686 0.504599 0.015 Uiso 1 1 calc R U . . .
C30 C 0.20468(12) 0.10420(6) 0.53971(5) 0.01523(18) Uani 1 1 d . . . . .
H30A H 0.243147 0.139095 0.571607 0.018 Uiso 1 1 calc R U . . .
H30B H 0.136404 0.070397 0.559970 0.018 Uiso 1 1 calc R U . . .
C31 C 0.33127(12) 0.06062(6) 0.51321(5) 0.01556(18) Uani 1 1 d . . . . .
H31 H 0.386347 0.034929 0.547907 0.019 Uiso 1 1 calc R U . . .
C32 C 0.43385(12) 0.11439(6) 0.48099(5) 0.01472(18) Uani 1 1 d . . . . .
H32A H 0.518410 0.087349 0.464947 0.018 Uiso 1 1 calc R U . . .
H32B H 0.471450 0.150966 0.511653 0.018 Uiso 1 1 calc R U . . .
C33 C 0.35180(11) 0.15379(6) 0.42664(5) 0.01244(17) Uani 1 1 d . . . . .
H33 H 0.420793 0.186623 0.404759 0.015 Uiso 1 1 calc R U . . .
C34 C 0.06106(12) 0.08985(6) 0.43975(5) 0.01551(18) Uani 1 1 d . . . . .
H34A H -0.008498 0.057173 0.460509 0.019 Uiso 1 1 calc R U . . .
H34B H 0.007331 0.115406 0.405241 0.019 Uiso 1 1 calc R U . . .
C35 C 0.27015(13) 0.00401(6) 0.46611(5) 0.0176(2) Uani 1 1 d . . . . .
H35A H 0.351335 -0.024434 0.448762 0.021 Uiso 1 1 calc R U . . .
H35B H 0.204446 -0.030431 0.487129 0.021 Uiso 1 1 calc R U . . .
C36 C 0.29225(12) 0.09453(6) 0.38103(5) 0.01489(18) Uani 1 1 d . . . . .
H36A H 0.241973 0.118253 0.344688 0.018 Uiso 1 1 calc R U . . .
H36B H 0.374587 0.065267 0.365633 0.018 Uiso 1 1 calc R U . . .
C37 C 0.18530(12) 0.04419(6) 0.41342(5) 0.01566(18) Uani 1 1 d . . . . .
H37 H 0.143808 0.007766 0.382775 0.019 Uiso 1 1 calc R U . . .
C38 C 0.27720(11) 0.26539(6) 0.49291(5) 0.01174(16) Uani 1 1 d . . . . .
C39 C 0.48304(12) 0.35376(6) 0.48214(5) 0.01528(18) Uani 1 1 d . . . . .
H39 H 0.459435 0.401809 0.501740 0.018 Uiso 1 1 calc R U . . .
C40 C 0.58655(13) 0.36744(7) 0.42884(6) 0.0211(2) Uani 1 1 d . . . . .
H40A H 0.612073 0.320635 0.409725 0.032 Uiso 1 1 calc R U . . .
H40B H 0.675678 0.391472 0.445291 0.032 Uiso 1 1 calc R U . . .
H40C H 0.538129 0.398978 0.397401 0.032 Uiso 1 1 calc R U . . .
C41 C 0.56739(14) 0.30672(7) 0.53036(6) 0.0215(2) Uani 1 1 d . . . . .
H41A H 0.505892 0.297552 0.566000 0.032 Uiso 1 1 calc R U . . .
H41B H 0.656445 0.332517 0.544614 0.032 Uiso 1 1 calc R U . . .
H41C H 0.593824 0.259996 0.511343 0.032 Uiso 1 1 calc R U . . .
C42 C 0.24083(13) 0.33147(6) 0.58876(5) 0.01660(19) Uani 1 1 d . . . . .
H42 H 0.308171 0.369381 0.572262 0.020 Uiso 1 1 calc R U . . .
C43 C 0.28646(16) 0.31082(7) 0.65588(5) 0.0232(2) Uani 1 1 d . . . . .
H43A H 0.221745 0.272244 0.670617 0.035 Uiso 1 1 calc R U . . .
H43B H 0.279216 0.353957 0.682776 0.035 Uiso 1 1 calc R U . . .
H43C H 0.387620 0.293048 0.657218 0.035 Uiso 1 1 calc R U . . .
C44 C 0.08318(15) 0.35928(7) 0.58680(6) 0.0233(2) Uani 1 1 d . . . . .
H44A H 0.051631 0.369405 0.543493 0.035 Uiso 1 1 calc R U . . .
H44B H 0.077433 0.404299 0.611459 0.035 Uiso 1 1 calc R U . . .
H44C H 0.019352 0.321967 0.604198 0.035 Uiso 1 1 calc R U . . .
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'
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
N1 Ti1 N2 103.67(4) . . ?
N1 Ti1 C5 95.71(4) . . ?
N2 Ti1 C5 140.99(4) . . ?
N1 Ti1 C4 127.42(4) . . ?
N2 Ti1 C4 110.28(4) . . ?
C5 Ti1 C4 35.08(4) . . ?
N1 Ti1 C24 78.16(4) . . ?
N2 Ti1 C24 92.78(4) . . ?
C5 Ti1 C24 124.50(4) . . ?
C4 Ti1 C24 136.46(4) . . ?
N1 Ti1 C27 133.43(4) . . ?
N2 Ti1 C27 92.41(4) . . ?
C5 Ti1 C27 98.40(4) . . ?
C4 Ti1 C27 84.40(4) . . ?
C24 Ti1 C27 57.36(4) . . ?
N1 Ti1 C25 78.87(4) . . ?
N2 Ti1 C25 126.70(4) . . ?
C5 Ti1 C25 89.86(4) . . ?
C4 Ti1 C25 108.75(4) . . ?
C24 Ti1 C25 34.65(4) . . ?
C27 Ti1 C25 57.11(4) . . ?
N1 Ti1 C23 110.02(4) . . ?
N2 Ti1 C23 72.59(4) . . ?
C5 Ti1 C23 131.30(4) . . ?
C4 Ti1 C23 117.70(4) . . ?
C24 Ti1 C23 34.65(3) . . ?
C27 Ti1 C23 34.69(3) . . ?
C25 Ti1 C23 57.57(4) . . ?
N1 Ti1 C26 110.78(4) . . ?
N2 Ti1 C26 125.94(4) . . ?
C5 Ti1 C26 75.39(4) . . ?
C4 Ti1 C26 79.80(4) . . ?
C24 Ti1 C26 57.01(4) . . ?
C27 Ti1 C26 34.17(4) . . ?
C25 Ti1 C26 34.09(4) . . ?
C23 Ti1 C26 57.20(4) . . ?
N1 Ti1 C1 70.19(4) . . ?
N2 Ti1 C1 124.97(4) . . ?
C5 Ti1 C1 34.27(4) . . ?
C4 Ti1 C1 57.59(4) . . ?
C24 Ti1 C1 134.90(4) . . ?
C27 Ti1 C1 132.60(4) . . ?
C25 Ti1 C1 106.28(4) . . ?
C23 Ti1 C1 162.33(4) . . ?
C26 Ti1 C1 105.64(4) . . ?
N1 Ti1 C3 117.70(4) . . ?
N2 Ti1 C3 83.96(4) . . ?
C5 Ti1 C3 57.03(4) . . ?
C4 Ti1 C3 34.11(4) . . ?
C24 Ti1 C3 164.14(4) . . ?
C27 Ti1 C3 107.15(4) . . ?
C25 Ti1 C3 142.69(4) . . ?
C23 Ti1 C3 130.52(4) . . ?
C26 Ti1 C3 112.96(4) . . ?
C1 Ti1 C3 56.88(4) . . ?
N1 Ti1 C2 83.96(4) . . ?
N2 Ti1 C2 91.74(4) . . ?
C5 Ti1 C2 56.69(4) . . ?
C4 Ti1 C2 56.70(4) . . ?
C24 Ti1 C2 162.12(4) . . ?
C27 Ti1 C2 139.67(4) . . ?
C25 Ti1 C2 140.54(4) . . ?
C23 Ti1 C2 160.83(3) . . ?
C26 Ti1 C2 131.33(4) . . ?
C1 Ti1 C2 34.27(3) . . ?
C3 Ti1 C2 33.73(4) . . ?
C16 N1 Ti1 130.75(8) . . ?
C38 N2 C39 118.35(8) . . ?
C38 N2 Ti1 113.88(7) . . ?
C39 N2 Ti1 125.26(7) . . ?
C38 N3 C42 123.90(9) . . ?
C5 C1 C2 106.66(9) . . ?
C5 C1 C6 129.09(9) . . ?
C2 C1 C6 123.74(9) . . ?
C5 C1 Ti1 70.71(6) . . ?
C2 C1 Ti1 73.31(6) . . ?
C6 C1 Ti1 114.95(6) . . ?
C3 C2 C1 108.77(10) . . ?
C3 C2 Ti1 72.90(6) . . ?
C1 C2 Ti1 72.43(6) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Ti1 C2 H2 120.8 . . ?
C4 C3 C2 108.13(9) . . ?
C4 C3 Ti1 70.76(6) . . ?
C2 C3 Ti1 73.36(6) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Ti1 C3 H3 121.6 . . ?
C3 C4 C5 107.62(10) . . ?
C3 C4 Ti1 75.13(6) . . ?
C5 C4 Ti1 72.27(6) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
Ti1 C4 H4 118.4 . . ?
C1 C5 C4 108.80(10) . . ?
C1 C5 Ti1 75.01(6) . . ?
C4 C5 Ti1 72.64(6) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 H5 125.6 . . ?
Ti1 C5 H5 118.6 . . ?
C1 C6 C7 112.10(8) . . ?
C1 C6 C11 109.33(8) . . ?
C7 C6 C11 106.54(8) . . ?
C1 C6 C16 101.12(8) . . ?
C7 C6 C16 110.85(8) . . ?
C11 C6 C16 116.97(8) . . ?
C8 C7 C12 107.01(8) . . ?
C8 C7 C6 110.72(8) . . ?
C12 C7 C6 111.02(8) . . ?
C8 C7 H7 109.4 . . ?
C12 C7 H7 109.4 . . ?
C6 C7 H7 109.4 . . ?
C9 C8 C7 110.18(8) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C13 108.73(9) . . ?
C10 C9 C8 108.74(9) . . ?
C13 C9 C8 111.01(9) . . ?
C10 C9 H9 109.4 . . ?
C13 C9 H9 109.4 . . ?
C8 C9 H9 109.4 . . ?
C9 C10 C11 110.32(9) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C14 107.54(8) . . ?
C10 C11 C6 112.61(8) . . ?
C14 C11 C6 108.53(8) . . ?
C10 C11 H11 109.4 . . ?
C14 C11 H11 109.4 . . ?
C6 C11 H11 109.4 . . ?
C15 C12 C7 110.21(9) . . ?
C15 C12 H12A 109.6 . . ?
C7 C12 H12A 109.6 . . ?
C15 C12 H12B 109.6 . . ?
C7 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C9 C13 C15 108.79(9) . . ?
C9 C13 H13A 109.9 . . ?
C15 C13 H13A 109.9 . . ?
C9 C13 H13B 109.9 . . ?
C15 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C11 110.34(8) . . ?
C15 C14 H14A 109.6 . . ?
C11 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C11 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C12 C15 C13 108.78(9) . . ?
C12 C15 C14 109.49(9) . . ?
C13 C15 C14 109.82(9) . . ?
C12 C15 H15 109.6 . . ?
C13 C15 H15 109.6 . . ?
C14 C15 H15 109.6 . . ?
N1 C16 C17 113.84(9) . . ?
N1 C16 C6 119.29(9) . . ?
C17 C16 C6 126.87(9) . . ?
C22 C17 C18 118.48(10) . . ?
C22 C17 C16 122.19(9) . . ?
C18 C17 C16 118.69(9) . . ?
C19 C18 C17 121.40(11) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 118.81(11) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 121.04(10) . . ?
C21 C20 Cl1 119.38(9) . . ?
C19 C20 Cl1 119.58(9) . . ?
C20 C21 C22 119.52(11) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C17 120.72(10) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C24 C23 C27 106.85(9) . . ?
C24 C23 C28 129.45(9) . . ?
C27 C23 C28 123.06(9) . . ?
C24 C23 Ti1 71.77(6) . . ?
C27 C23 Ti1 72.50(6) . . ?
C28 C23 Ti1 113.88(6) . . ?
C25 C24 C23 108.62(9) . . ?
C25 C24 Ti1 73.45(6) . . ?
C23 C24 Ti1 73.58(6) . . ?
C25 C24 H24 125.7 . . ?
C23 C24 H24 125.7 . . ?
Ti1 C24 H24 119.1 . . ?
C26 C25 C24 107.88(9) . . ?
C26 C25 Ti1 74.02(6) . . ?
C24 C25 Ti1 71.90(6) . . ?
C26 C25 H25 126.1 . . ?
C24 C25 H25 126.1 . . ?
Ti1 C25 H25 119.8 . . ?
C25 C26 C27 108.13(10) . . ?
C25 C26 Ti1 71.89(6) . . ?
C27 C26 Ti1 71.82(6) . . ?
C25 C26 H26 125.9 . . ?
C27 C26 H26 125.9 . . ?
Ti1 C26 H26 122.0 . . ?
C26 C27 C23 108.49(9) . . ?
C26 C27 Ti1 74.01(6) . . ?
C23 C27 Ti1 72.81(6) . . ?
C26 C27 H27 125.8 . . ?
C23 C27 H27 125.8 . . ?
Ti1 C27 H27 119.2 . . ?
C23 C28 C33 111.99(8) . . ?
C23 C28 C38 100.17(8) . . ?
C33 C28 C38 113.51(8) . . ?
C23 C28 C29 110.25(8) . . ?
C33 C28 C29 107.65(8) . . ?
C38 C28 C29 113.21(8) . . ?
C34 C29 C30 107.70(9) . . ?
C34 C29 C28 108.50(8) . . ?
C30 C29 C28 112.24(9) . . ?
C34 C29 H29 109.4 . . ?
C30 C29 H29 109.4 . . ?
C28 C29 H29 109.4 . . ?
C31 C30 C29 109.96(8) . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C30 C31 C35 109.39(9) . . ?
C30 C31 C32 108.47(9) . . ?
C35 C31 C32 110.31(9) . . ?
C30 C31 H31 109.6 . . ?
C35 C31 H31 109.6 . . ?
C32 C31 H31 109.6 . . ?
C31 C32 C33 110.45(9) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C36 107.60(9) . . ?
C32 C33 C28 109.54(8) . . ?
C36 C33 C28 110.63(8) . . ?
C32 C33 H33 109.7 . . ?
C36 C33 H33 109.7 . . ?
C28 C33 H33 109.7 . . ?
C37 C34 C29 110.40(9) . . ?
C37 C34 H34A 109.6 . . ?
C29 C34 H34A 109.6 . . ?
C37 C34 H34B 109.6 . . ?
C29 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C37 C35 C31 108.93(9) . . ?
C37 C35 H35A 109.9 . . ?
C31 C35 H35A 109.9 . . ?
C37 C35 H35B 109.9 . . ?
C31 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C37 C36 C33 110.50(8) . . ?
C37 C36 H36A 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C35 107.92(9) . . ?
C36 C37 C34 109.62(9) . . ?
C35 C37 C34 110.51(9) . . ?
C36 C37 H37 109.6 . . ?
C35 C37 H37 109.6 . . ?
C34 C37 H37 109.6 . . ?
N3 C38 N2 130.30(10) . . ?
N3 C38 C28 117.32(9) . . ?
N2 C38 C28 111.93(8) . . ?
N2 C39 C41 114.48(9) . . ?
N2 C39 C40 109.69(9) . . ?
C41 C39 C40 106.61(10) . . ?
N2 C39 H39 108.6 . . ?
C41 C39 H39 108.6 . . ?
C40 C39 H39 108.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 C44 106.16(10) . . ?
N3 C42 C43 109.13(9) . . ?
C44 C42 C43 109.39(10) . . ?
N3 C42 H42 110.7 . . ?
C44 C42 H42 110.7 . . ?
C43 C42 H42 110.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 N1 1.9861(9) . ?
Ti1 N2 2.0461(9) . ?
Ti1 C5 2.3628(11) . ?
Ti1 C4 2.3677(11) . ?
Ti1 C24 2.3685(11) . ?
Ti1 C27 2.3878(11) . ?
Ti1 C25 2.3886(11) . ?
Ti1 C23 2.3919(10) . ?
Ti1 C26 2.4160(11) . ?
Ti1 C1 2.4181(10) . ?
Ti1 C3 2.4236(11) . ?
Ti1 C2 2.4296(11) . ?
Cl1 C20 1.7412(11) . ?
N1 C16 1.2709(13) . ?
N2 C38 1.4194(13) . ?
N2 C39 1.4880(14) . ?
N3 C38 1.2809(13) . ?
N3 C42 1.4566(14) . ?
C1 C5 1.4098(15) . ?
C1 C2 1.4281(15) . ?
C1 C6 1.5245(14) . ?
C2 C3 1.4082(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.4063(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.4257(15) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.5621(14) . ?
C6 C11 1.5622(14) . ?
C6 C16 1.5695(14) . ?
C7 C8 1.5437(14) . ?
C7 C12 1.5453(15) . ?
C7 H7 1.0000 . ?
C8 C9 1.5369(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.5316(15) . ?
C9 C13 1.5327(16) . ?
C9 H9 1.0000 . ?
C10 C11 1.5398(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.5437(15) . ?
C11 H11 1.0000 . ?
C12 C15 1.5335(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.5343(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5399(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C16 C17 1.5110(14) . ?
C17 C22 1.3954(15) . ?
C17 C18 1.3998(15) . ?
C18 C19 1.3888(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.3915(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.3847(17) . ?
C21 C22 1.3938(15) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.4178(14) . ?
C23 C27 1.4249(14) . ?
C23 C28 1.5158(14) . ?
C24 C25 1.4166(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.4086(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.4114(15) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.5483(14) . ?
C28 C38 1.5491(14) . ?
C28 C29 1.5563(14) . ?
C29 C34 1.5381(15) . ?
C29 C30 1.5411(15) . ?
C29 H29 1.0000 . ?
C30 C31 1.5316(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C35 1.5363(16) . ?
C31 C32 1.5394(16) . ?
C31 H31 1.0000 . ?
C32 C33 1.5412(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C36 1.5446(15) . ?
C33 H33 1.0000 . ?
C34 C37 1.5340(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C37 1.5339(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.5279(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 1.0000 . ?
C39 C41 1.5309(16) . ?
C39 C40 1.5315(16) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.5279(18) . ?
C42 C43 1.5311(16) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -1.04(12) . . . . ?
C6 C1 C2 C3 -173.54(9) . . . . ?
Ti1 C1 C2 C3 -64.32(8) . . . . ?
C5 C1 C2 Ti1 63.28(7) . . . . ?
C6 C1 C2 Ti1 -109.23(9) . . . . ?
C1 C2 C3 C4 1.37(12) . . . . ?
Ti1 C2 C3 C4 -62.64(8) . . . . ?
C1 C2 C3 Ti1 64.01(7) . . . . ?
C2 C3 C4 C5 -1.16(12) . . . . ?
Ti1 C3 C4 C5 -65.49(7) . . . . ?
C2 C3 C4 Ti1 64.32(8) . . . . ?
C2 C1 C5 C4 0.31(12) . . . . ?
C6 C1 C5 C4 172.28(10) . . . . ?
Ti1 C1 C5 C4 65.33(7) . . . . ?
C2 C1 C5 Ti1 -65.02(7) . . . . ?
C6 C1 C5 Ti1 106.95(10) . . . . ?
C3 C4 C5 C1 0.52(12) . . . . ?
Ti1 C4 C5 C1 -66.88(7) . . . . ?
C3 C4 C5 Ti1 67.40(8) . . . . ?
C5 C1 C6 C7 15.59(15) . . . . ?
C2 C1 C6 C7 -173.67(9) . . . . ?
Ti1 C1 C6 C7 100.35(8) . . . . ?
C5 C1 C6 C11 133.50(11) . . . . ?
C2 C1 C6 C11 -55.77(12) . . . . ?
Ti1 C1 C6 C11 -141.74(7) . . . . ?
C5 C1 C6 C16 -102.53(12) . . . . ?
C2 C1 C6 C16 68.20(11) . . . . ?
Ti1 C1 C6 C16 -17.77(9) . . . . ?
C1 C6 C7 C8 177.51(8) . . . . ?
C11 C6 C7 C8 57.96(10) . . . . ?
C16 C6 C7 C8 -70.31(10) . . . . ?
C1 C6 C7 C12 58.81(11) . . . . ?
C11 C6 C7 C12 -60.74(10) . . . . ?
C16 C6 C7 C12 170.98(8) . . . . ?
C12 C7 C8 C9 59.14(11) . . . . ?
C6 C7 C8 C9 -61.97(11) . . . . ?
C7 C8 C9 C10 60.45(11) . . . . ?
C7 C8 C9 C13 -59.12(11) . . . . ?
C13 C9 C10 C11 62.67(11) . . . . ?
C8 C9 C10 C11 -58.32(11) . . . . ?
C9 C10 C11 C14 -60.78(11) . . . . ?
C9 C10 C11 C6 58.73(12) . . . . ?
C1 C6 C11 C10 -178.25(8) . . . . ?
C7 C6 C11 C10 -56.91(11) . . . . ?
C16 C6 C11 C10 67.68(11) . . . . ?
C1 C6 C11 C14 -59.32(10) . . . . ?
C7 C6 C11 C14 62.02(10) . . . . ?
C16 C6 C11 C14 -173.38(8) . . . . ?
C8 C7 C12 C15 -61.96(11) . . . . ?
C6 C7 C12 C15 58.96(11) . . . . ?
C10 C9 C13 C15 -61.07(12) . . . . ?
C8 C9 C13 C15 58.51(11) . . . . ?
C10 C11 C14 C15 58.94(11) . . . . ?
C6 C11 C14 C15 -63.13(11) . . . . ?
C7 C12 C15 C13 63.26(11) . . . . ?
C7 C12 C15 C14 -56.76(11) . . . . ?
C9 C13 C15 C12 -59.88(12) . . . . ?
C9 C13 C15 C14 59.93(12) . . . . ?
C11 C14 C15 C12 59.68(11) . . . . ?
C11 C14 C15 C13 -59.70(11) . . . . ?
Ti1 N1 C16 C17 164.71(7) . . . . ?
Ti1 N1 C16 C6 -14.97(15) . . . . ?
C1 C6 C16 N1 20.50(12) . . . . ?
C7 C6 C16 N1 -98.53(11) . . . . ?
C11 C6 C16 N1 139.09(10) . . . . ?
C1 C6 C16 C17 -159.14(9) . . . . ?
C7 C6 C16 C17 81.83(12) . . . . ?
C11 C6 C16 C17 -40.55(13) . . . . ?
N1 C16 C17 C22 -102.66(12) . . . . ?
C6 C16 C17 C22 77.00(14) . . . . ?
N1 C16 C17 C18 68.04(13) . . . . ?
C6 C16 C17 C18 -112.30(12) . . . . ?
C22 C17 C18 C19 0.02(17) . . . . ?
C16 C17 C18 C19 -171.04(10) . . . . ?
C17 C18 C19 C20 1.25(17) . . . . ?
C18 C19 C20 C21 -2.01(18) . . . . ?
C18 C19 C20 Cl1 178.01(9) . . . . ?
C19 C20 C21 C22 1.47(18) . . . . ?
Cl1 C20 C21 C22 -178.55(9) . . . . ?
C20 C21 C22 C17 -0.16(17) . . . . ?
C18 C17 C22 C21 -0.57(16) . . . . ?
C16 C17 C22 C21 170.15(10) . . . . ?
C27 C23 C24 C25 -1.13(12) . . . . ?
C28 C23 C24 C25 -171.95(10) . . . . ?
Ti1 C23 C24 C25 -65.63(7) . . . . ?
C27 C23 C24 Ti1 64.50(7) . . . . ?
C28 C23 C24 Ti1 -106.32(10) . . . . ?
C23 C24 C25 C26 -0.10(12) . . . . ?
Ti1 C24 C25 C26 -65.81(8) . . . . ?
C23 C24 C25 Ti1 65.71(7) . . . . ?
C24 C25 C26 C27 1.31(12) . . . . ?
Ti1 C25 C26 C27 -63.10(8) . . . . ?
C24 C25 C26 Ti1 64.41(7) . . . . ?
C25 C26 C27 C23 -2.03(12) . . . . ?
Ti1 C26 C27 C23 -65.17(7) . . . . ?
C25 C26 C27 Ti1 63.14(8) . . . . ?
C24 C23 C27 C26 1.94(12) . . . . ?
C28 C23 C27 C26 173.49(9) . . . . ?
Ti1 C23 C27 C26 65.96(8) . . . . ?
C24 C23 C27 Ti1 -64.02(7) . . . . ?
C28 C23 C27 Ti1 107.53(9) . . . . ?
C24 C23 C28 C33 -12.61(15) . . . . ?
C27 C23 C28 C33 177.88(9) . . . . ?
Ti1 C23 C28 C33 -98.10(8) . . . . ?
C24 C23 C28 C38 108.02(11) . . . . ?
C27 C23 C28 C38 -61.48(12) . . . . ?
Ti1 C23 C28 C38 22.53(9) . . . . ?
C24 C23 C28 C29 -132.45(11) . . . . ?
C27 C23 C28 C29 58.05(12) . . . . ?
Ti1 C23 C28 C29 142.07(7) . . . . ?
C23 C28 C29 C34 60.94(10) . . . . ?
C33 C28 C29 C34 -61.49(10) . . . . ?
C38 C28 C29 C34 172.22(8) . . . . ?
C23 C28 C29 C30 179.83(8) . . . . ?
C33 C28 C29 C30 57.41(11) . . . . ?
C38 C28 C29 C30 -68.88(11) . . . . ?
C34 C29 C30 C31 61.09(11) . . . . ?
C28 C29 C30 C31 -58.28(11) . . . . ?
C29 C30 C31 C35 -62.08(11) . . . . ?
C29 C30 C31 C32 58.28(12) . . . . ?
C30 C31 C32 C33 -61.33(11) . . . . ?
C35 C31 C32 C33 58.46(11) . . . . ?
C31 C32 C33 C36 -57.88(11) . . . . ?
C31 C32 C33 C28 62.44(11) . . . . ?
C23 C28 C33 C32 -179.81(8) . . . . ?
C38 C28 C33 C32 67.65(11) . . . . ?
C29 C28 C33 C32 -58.46(10) . . . . ?
C23 C28 C33 C36 -61.35(11) . . . . ?
C38 C28 C33 C36 -173.89(8) . . . . ?
C29 C28 C33 C36 59.99(10) . . . . ?
C30 C29 C34 C37 -59.42(11) . . . . ?
C28 C29 C34 C37 62.30(11) . . . . ?
C30 C31 C35 C37 59.58(11) . . . . ?
C32 C31 C35 C37 -59.65(11) . . . . ?
C32 C33 C36 C37 61.31(11) . . . . ?
C28 C33 C36 C37 -58.31(11) . . . . ?
C33 C36 C37 C35 -63.61(11) . . . . ?
C33 C36 C37 C34 56.81(12) . . . . ?
C31 C35 C37 C36 61.51(11) . . . . ?
C31 C35 C37 C34 -58.34(12) . . . . ?
C29 C34 C37 C36 -59.56(11) . . . . ?
C29 C34 C37 C35 59.26(11) . . . . ?
C42 N3 C38 N2 11.10(18) . . . . ?
C42 N3 C38 C28 -160.42(10) . . . . ?
C39 N2 C38 N3 52.23(16) . . . . ?
Ti1 N2 C38 N3 -110.77(11) . . . . ?
C39 N2 C38 C28 -135.89(9) . . . . ?
Ti1 N2 C38 C28 61.11(9) . . . . ?
C23 C28 C38 N3 122.32(10) . . . . ?
C33 C28 C38 N3 -118.15(10) . . . . ?
C29 C28 C38 N3 4.96(13) . . . . ?
C23 C28 C38 N2 -50.72(10) . . . . ?
C33 C28 C38 N2 68.81(11) . . . . ?
C29 C28 C38 N2 -168.08(8) . . . . ?
C38 N2 C39 C41 22.36(14) . . . . ?
Ti1 N2 C39 C41 -176.75(8) . . . . ?
C38 N2 C39 C40 142.13(10) . . . . ?
Ti1 N2 C39 C40 -56.99(12) . . . . ?
C38 N3 C42 C44 97.07(12) . . . . ?
C38 N3 C42 C43 -145.14(11) . . . . ?
