#------------------------------------------------------------------------------
#$Date: 2023-07-08 00:54:03 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131858.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_7131858
loop_
_publ_author_name
'Mohar, Jacob S.'
'Reinholdt, Anders'
'Keller, Taylor M.'
'Carroll, Patrick J.'
'Telser, Joshua'
'Mindiola, Daniel J.'
_publ_section_title
;
 A mononuclear, terminal titanium(III) imido.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc01758c
_journal_year                    2023
_chemical_formula_moiety         'C28 H48 B Cl N6 O Ti, B C24 F20, C4 H8 O'
_chemical_formula_sum            'C56 H56 B2 Cl F20 N6 O2 Ti'
_chemical_formula_weight         1330.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-09-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-15 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.961(2)
_cell_angle_beta                 92.699(2)
_cell_angle_gamma                96.031(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6595(6)
_cell_length_b                   16.8693(10)
_cell_length_c                   19.7287(12)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.18
_cell_volume                     3079.4(3)
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX3 v2018.1-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70106
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         1.259
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS v2012/1'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       prism
_exptl_crystal_F_000             1358
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         70106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0308P)²+4.0986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                57456
_reflns_number_total             70106
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01758c2.cif
_cod_data_source_block           9544_3-THF
_cod_database_code               7131858
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.839
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.95690(6) 0.62754(4) 0.26816(3) 0.01147(14) Uani 1 1 d . . . . .
Cl1 Cl 1.17380(9) 0.59814(5) 0.23452(5) 0.0197(2) Uani 1 1 d . . . . .
O1 O 1.0396(2) 0.75275(14) 0.31036(13) 0.0155(5) Uani 1 1 d . . . . .
N1 N 0.8407(3) 0.65926(17) 0.18899(15) 0.0147(6) Uani 1 1 d . . . . .
N2 N 0.7071(3) 0.66598(17) 0.21230(15) 0.0143(6) Uani 1 1 d . . . . .
N3 N 0.8254(3) 0.51110(17) 0.23659(15) 0.0137(6) Uani 1 1 d . . . . .
N4 N 0.6864(3) 0.52635(16) 0.23667(15) 0.0132(6) Uani 1 1 d . . . . .
N5 N 0.8415(3) 0.64591(17) 0.35687(15) 0.0130(6) Uani 1 1 d . . . . .
N6 N 0.7036(3) 0.65219(17) 0.33835(15) 0.0134(6) Uani 1 1 d . . . . .
C1 C 0.6416(4) 0.7142(2) 0.1797(2) 0.0185(8) Uani 1 1 d . . . . .
C2 C 0.7302(4) 0.7379(2) 0.1342(2) 0.0213(9) Uani 1 1 d . . . . .
H2 H 0.710977 0.771772 0.104107 0.026 Uiso 1 1 calc R . . . .
C3 C 0.8529(4) 0.7035(2) 0.14018(19) 0.0154(8) Uani 1 1 d . . . . .
C4 C 0.4968(4) 0.7346(3) 0.1935(2) 0.0307(10) Uani 1 1 d . . . . .
H4a H 0.431295 0.683704 0.180122 0.046 Uiso 1 1 calc GR . . . .
H4b H 0.471229 0.772050 0.165635 0.046 Uiso 1 1 calc GR . . . .
H4c H 0.493026 0.761452 0.243592 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.9778(4) 0.7051(2) 0.09577(19) 0.0186(8) Uani 1 1 d . . . . .
C6 C 1.0028(4) 0.6154(2) 0.0600(2) 0.0275(10) Uani 1 1 d . . . . .
H6a H 1.081129 0.616106 0.030226 0.041 Uiso 1 1 calc GR . . . .
H6b H 0.918543 0.586126 0.030911 0.041 Uiso 1 1 calc GR . . . .
H6c H 1.024571 0.587152 0.096039 0.041 Uiso 1 1 calc GR . . . .
C7 C 1.1097(4) 0.7526(2) 0.1414(2) 0.0241(9) Uani 1 1 d . . . . .
H7a H 1.136443 0.722675 0.175552 0.036 Uiso 1 1 calc GR . . . .
H7b H 1.090276 0.807963 0.166484 0.036 Uiso 1 1 calc GR . . . .
H7c H 1.186193 0.757177 0.111212 0.036 Uiso 1 1 calc GR . . . .
C8 C 0.9452(4) 0.7491(2) 0.03895(19) 0.0235(9) Uani 1 1 d . . . . .
H8a H 0.926088 0.805424 0.061362 0.035 Uiso 1 1 calc GR . . . .
H8b H 0.863178 0.718690 0.008590 0.035 Uiso 1 1 calc GR . . . .
H8c H 1.025414 0.751242 0.010599 0.035 Uiso 1 1 calc GR . . . .
C9 C 0.6009(4) 0.4546(2) 0.21820(19) 0.0156(8) Uani 1 1 d . . . . .
C10 C 0.6827(4) 0.3913(2) 0.20535(19) 0.0182(8) Uani 1 1 d . . . . .
H10 H 0.650594 0.333855 0.191287 0.022 Uiso 1 1 calc R . . . .
C11 C 0.8216(4) 0.4268(2) 0.21670(18) 0.0143(7) Uani 1 1 d . . . . .
C12 C 0.4443(4) 0.4509(2) 0.2134(2) 0.0236(9) Uani 1 1 d . . . . .
H12a H 0.412619 0.469804 0.260745 0.035 Uiso 1 1 calc GR . . . .
H12b H 0.402571 0.393825 0.191863 0.035 Uiso 1 1 calc GR . . . .
H12c H 0.415688 0.486577 0.184576 0.035 Uiso 1 1 calc GR . . . .
C13 C 0.9503(4) 0.3816(2) 0.2060(2) 0.0174(8) Uani 1 1 d . . . . .
C14 C 1.0177(4) 0.3962(2) 0.1405(2) 0.0251(9) Uani 1 1 d . . . . .
H14a H 0.949337 0.377337 0.099682 0.038 Uiso 1 1 calc GR . . . .
H14b H 1.098321 0.365225 0.131965 0.038 Uiso 1 1 calc GR . . . .
H14c H 1.048356 0.455288 0.148254 0.038 Uiso 1 1 calc GR . . . .
C15 C 1.0540(4) 0.4070(2) 0.2709(2) 0.0206(8) Uani 1 1 d . . . . .
H15a H 1.087998 0.465910 0.280456 0.031 Uiso 1 1 calc GR . . . .
H15b H 1.132845 0.374552 0.262404 0.031 Uiso 1 1 calc GR . . . .
H15c H 1.007596 0.396796 0.311507 0.031 Uiso 1 1 calc GR . . . .
C16 C 0.9040(4) 0.2876(2) 0.1917(2) 0.0265(10) Uani 1 1 d . . . . .
H16a H 0.855218 0.276854 0.231444 0.040 Uiso 1 1 calc GR . . . .
H16b H 0.986271 0.257804 0.185773 0.040 Uiso 1 1 calc GR . . . .
H16c H 0.841094 0.268623 0.148695 0.040 Uiso 1 1 calc GR . . . .
C17 C 0.6401(4) 0.6812(2) 0.39774(19) 0.0164(8) Uani 1 1 d . . . . .
C18 C 0.7357(4) 0.6938(2) 0.45477(19) 0.0163(8) Uani 1 1 d . . . . .
H18 H 0.720013 0.714799 0.502938 0.020 Uiso 1 1 calc R . . . .
C19 C 0.8601(4) 0.6697(2) 0.42772(18) 0.0129(7) Uani 1 1 d . . . . .
C20 C 0.4877(4) 0.6917(3) 0.3961(2) 0.0287(10) Uani 1 1 d . . . . .
H20a H 0.470407 0.732862 0.370540 0.043 Uiso 1 1 calc GR . . . .
H20b H 0.460516 0.710421 0.444318 0.043 Uiso 1 1 calc GR . . . .
H20c H 0.432811 0.638768 0.372296 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.9941(4) 0.6621(2) 0.46691(18) 0.0171(8) Uani 1 1 d . . . . .
C22 C 1.0898(4) 0.6144(2) 0.4161(2) 0.0244(9) Uani 1 1 d . . . . .
H22a H 1.040776 0.560004 0.391368 0.037 Uiso 1 1 calc GR . . . .
H22b H 1.174107 0.607464 0.442492 0.037 Uiso 1 1 calc GR . . . .
H22c H 1.115817 0.645218 0.381817 0.037 Uiso 1 1 calc GR . . . .
C23 C 1.0676(4) 0.7480(2) 0.5061(2) 0.0282(10) Uani 1 1 d . . . . .
H23a H 1.088678 0.780274 0.472330 0.042 Uiso 1 1 calc GR . . . .
H23b H 1.154578 0.742115 0.531006 0.042 Uiso 1 1 calc GR . . . .
H23c H 1.006385 0.776420 0.540159 0.042 Uiso 1 1 calc GR . . . .
C24 C 0.9551(4) 0.6125(2) 0.5201(2) 0.0281(10) Uani 1 1 d . . . . .
H24a H 0.897700 0.643547 0.554703 0.042 Uiso 1 1 calc GR . . . .
H24b H 1.040410 0.603062 0.544272 0.042 Uiso 1 1 calc GR . . . .
H24c H 0.902457 0.559165 0.495245 0.042 Uiso 1 1 calc GR . . . .
C25 C 1.1839(4) 0.7934(2) 0.3312(2) 0.0186(8) Uani 1 1 d . . . . .
H25a H 1.238917 0.788415 0.289580 0.022 Uiso 1 1 calc R . . . .
H25b H 1.230650 0.768276 0.364828 0.022 Uiso 1 1 calc R . . . .
C26 C 1.1696(4) 0.8834(2) 0.3656(2) 0.0194(8) Uani 1 1 d . . . . .
H26a H 1.249340 0.920403 0.356853 0.023 Uiso 1 1 calc R . . . .
H26b H 1.163465 0.893270 0.417035 0.023 Uiso 1 1 calc R . . . .
C27 C 1.0332(4) 0.8967(2) 0.3297(2) 0.0192(8) Uani 1 1 d . . . . .
H27a H 0.992297 0.944331 0.358716 0.023 Uiso 1 1 calc R . . . .
H27b H 1.047502 0.905334 0.282696 0.023 Uiso 1 1 calc R . . . .
C28 C 0.9425(4) 0.8162(2) 0.3243(2) 0.0204(8) Uani 1 1 d . . . . .
H28a H 0.898007 0.817553 0.368707 0.024 Uiso 1 1 calc R . . . .
H28b H 0.868662 0.805063 0.285336 0.024 Uiso 1 1 calc R . . . .
B1 B 0.6445(4) 0.6144(2) 0.2614(2) 0.0138(8) Uani 1 1 d . . . . .
H1 H 0.540473 0.612018 0.258255 0.017 Uiso 1 1 calc R . . . .
B2 B 0.4274(4) 0.1514(2) 0.3132(2) 0.0143(9) Uani 1 1 d . . . . .
C29 C 0.5509(4) 0.0954(2) 0.28014(18) 0.0143(7) Uani 1 1 d . . . . .
C30 C 0.6260(4) 0.1147(2) 0.22678(19) 0.0171(8) Uani 1 1 d . . . . .
C31 C 0.7229(4) 0.0690(2) 0.1919(2) 0.0230(9) Uani 1 1 d . . . . .
C32 C 0.7506(4) -0.0022(2) 0.2086(2) 0.0255(9) Uani 1 1 d . . . . .
C33 C 0.6780(4) -0.0259(2) 0.2598(2) 0.0205(8) Uani 1 1 d . . . . .
C34 C 0.5815(4) 0.0216(2) 0.29348(19) 0.0171(8) Uani 1 1 d . . . . .
C35 C 0.3127(3) 0.1309(2) 0.24378(18) 0.0129(7) Uani 1 1 d . . . . .
C36 C 0.2885(4) 0.1833(2) 0.20138(19) 0.0154(8) Uani 1 1 d . . . . .
C37 C 0.2062(4) 0.1597(2) 0.13892(19) 0.0173(8) Uani 1 1 d . . . . .
C38 C 0.1418(4) 0.0796(2) 0.1146(2) 0.0226(9) Uani 1 1 d . . . . .
C39 C 0.1637(4) 0.0247(2) 0.1536(2) 0.0194(8) Uani 1 1 d . . . . .
C40 C 0.2465(4) 0.0511(2) 0.21572(19) 0.0159(8) Uani 1 1 d . . . . .
C41 C 0.3664(4) 0.1266(2) 0.38293(18) 0.0140(7) Uani 1 1 d . . . . .
C42 C 0.2276(4) 0.1069(2) 0.39538(18) 0.0146(8) Uani 1 1 d . . . . .
C43 C 0.1870(4) 0.0875(2) 0.4561(2) 0.0176(8) Uani 1 1 d . . . . .
C44 C 0.2854(4) 0.0864(2) 0.50812(19) 0.0200(8) Uani 1 1 d . . . . .
C45 C 0.4243(4) 0.1066(2) 0.4996(2) 0.0210(8) Uani 1 1 d . . . . .
C46 C 0.4602(4) 0.1278(2) 0.43920(19) 0.0189(8) Uani 1 1 d . . . . .
C47 C 0.4792(4) 0.2519(2) 0.34296(17) 0.0140(7) Uani 1 1 d . . . . .
C48 C 0.3791(4) 0.3055(2) 0.36188(18) 0.0153(8) Uani 1 1 d . . . . .
C49 C 0.4063(4) 0.3907(2) 0.38562(19) 0.0193(8) Uani 1 1 d . . . . .
C50 C 0.5428(4) 0.4267(2) 0.3930(2) 0.0224(9) Uani 1 1 d . . . . .
C51 C 0.6469(4) 0.3776(2) 0.3765(2) 0.0215(9) Uani 1 1 d . . . . .
C52 C 0.6148(4) 0.2921(2) 0.35366(19) 0.0175(8) Uani 1 1 d . . . . .
F1 F 0.6011(2) 0.18305(12) 0.20587(11) 0.0199(5) Uani 1 1 d . . . . .
F2 F 0.7914(2) 0.09250(14) 0.14026(12) 0.0313(6) Uani 1 1 d . . . . .
F3 F 0.8444(2) -0.04840(14) 0.17523(13) 0.0376(6) Uani 1 1 d . . . . .
F4 F 0.7003(2) -0.09714(13) 0.27618(12) 0.0314(6) Uani 1 1 d . . . . .
F5 F 0.5124(2) -0.01019(12) 0.34119(11) 0.0241(5) Uani 1 1 d . . . . .
F6 F 0.3488(2) 0.26297(11) 0.21861(10) 0.0206(5) Uani 1 1 d . . . . .
F7 F 0.1899(2) 0.21459(13) 0.10079(11) 0.0279(5) Uani 1 1 d . . . . .
F8 F 0.0626(3) 0.05628(14) 0.05349(12) 0.0359(6) Uani 1 1 d . . . . .
F9 F 0.1073(2) -0.05473(13) 0.12937(12) 0.0290(6) Uani 1 1 d . . . . .
F10 F 0.2666(2) -0.00779(12) 0.25011(11) 0.0206(5) Uani 1 1 d . . . . .
F11 F 0.1226(2) 0.10557(12) 0.34681(10) 0.0193(5) Uani 1 1 d . . . . .
F12 F 0.0506(2) 0.06890(13) 0.46453(11) 0.0259(5) Uani 1 1 d . . . . .
F13 F 0.2474(3) 0.06618(14) 0.56697(11) 0.0318(6) Uani 1 1 d . . . . .
F14 F 0.5235(2) 0.10629(14) 0.55019(11) 0.0312(6) Uani 1 1 d . . . . .
F15 F 0.5987(2) 0.14892(13) 0.43511(11) 0.0229(5) Uani 1 1 d . . . . .
F16 F 0.2419(2) 0.27407(12) 0.35423(11) 0.0194(5) Uani 1 1 d . . . . .
F17 F 0.3033(2) 0.43897(12) 0.40042(12) 0.0290(6) Uani 1 1 d . . . . .
F18 F 0.5727(3) 0.50972(13) 0.41547(13) 0.0365(6) Uani 1 1 d . . . . .
F19 F 0.7804(2) 0.41283(14) 0.38172(12) 0.0331(6) Uani 1 1 d . . . . .
F20 F 0.7258(2) 0.24900(13) 0.34037(11) 0.0229(5) Uani 1 1 d . . . . .
O2 O 0.5507(4) 0.8745(2) 0.08479(18) 0.0583(10) Uani 1 1 d . . . . .
C53 C 0.6034(6) 0.8810(4) 0.0192(3) 0.0683(18) Uani 1 1 d . . . . .
H53a H 0.666496 0.838535 0.002651 0.082 Uiso 1 1 calc R . . . .
H53b H 0.655628 0.936287 0.024684 0.082 Uiso 1 1 calc R . . . .
C54 C 0.4813(7) 0.8680(5) -0.0302(3) 0.099(3) Uani 1 1 d . . . . .
H54a H 0.470154 0.811323 -0.061854 0.119 Uiso 1 1 calc R . . . .
H54b H 0.489533 0.908113 -0.059041 0.119 Uiso 1 1 calc R . . . .
C55 C 0.3564(6) 0.8813(5) 0.0160(3) 0.089(2) Uani 1 1 d . . . . .
H55a H 0.303848 0.924799 0.005989 0.106 Uiso 1 1 calc R . . . .
H55b H 0.292126 0.829473 0.008262 0.106 Uiso 1 1 calc R . . . .
C56 C 0.4230(5) 0.9069(3) 0.0880(3) 0.0531(14) Uani 1 1 d . . . . .
H56a H 0.438093 0.967952 0.105210 0.064 Uiso 1 1 calc R . . . .
H56b H 0.363676 0.884957 0.120236 0.064 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
O1 Ti1 Cl1 89.27(7) . . ?
O1 Ti1 N3 165.37(10) . . ?
N1 Ti1 Cl1 111.35(9) . . ?
N1 Ti1 O1 90.30(10) . . ?
N1 Ti1 N3 85.47(11) . . ?
N1 Ti1 N5 107.60(11) . . ?
N3 Ti1 Cl1 105.32(8) . . ?
N5 Ti1 Cl1 140.62(8) . . ?
N5 Ti1 O1 84.82(10) . . ?
N5 Ti1 N3 83.13(11) . . ?
C25 O1 Ti1 132.18(19) . . ?
C28 O1 Ti1 118.8(2) . . ?
C28 O1 C25 109.0(2) . . ?
N2 N1 Ti1 105.7(2) . . ?
C3 N1 Ti1 141.8(2) . . ?
C3 N1 N2 106.2(3) . . ?
N1 N2 B1 122.2(3) . . ?
C1 N2 N1 109.5(3) . . ?
C1 N2 B1 127.8(3) . . ?
N4 N3 Ti1 108.67(19) . . ?
C11 N3 Ti1 145.7(2) . . ?
C11 N3 N4 105.7(3) . . ?
N3 N4 B1 122.2(3) . . ?
C9 N4 N3 110.3(3) . . ?
C9 N4 B1 127.3(3) . . ?
N6 N5 Ti1 110.3(2) . . ?
C19 N5 Ti1 140.5(2) . . ?
C19 N5 N6 107.5(3) . . ?
N5 N6 B1 119.1(3) . . ?
C17 N6 N5 108.5(3) . . ?
C17 N6 B1 131.5(3) . . ?
N2 C1 C2 107.9(3) . . ?
N2 C1 C4 123.1(3) . . ?
C2 C1 C4 129.0(3) . . ?
C1 C2 C3 107.7(3) . . ?
N1 C3 C2 108.7(3) . . ?
N1 C3 C5 123.4(3) . . ?
C2 C3 C5 127.6(3) . . ?
C3 C5 C6 109.1(3) . . ?
C3 C5 C7 110.9(3) . . ?
C3 C5 C8 108.8(3) . . ?
C6 C5 C7 110.3(3) . . ?
C8 C5 C6 109.1(3) . . ?
C8 C5 C7 108.5(3) . . ?
N4 C9 C10 107.7(3) . . ?
N4 C9 C12 122.8(3) . . ?
C10 C9 C12 129.5(3) . . ?
C9 C10 C11 107.5(3) . . ?
N3 C11 C10 108.9(3) . . ?
N3 C11 C13 124.2(3) . . ?
C10 C11 C13 126.8(3) . . ?
C11 C13 C14 108.8(3) . . ?
C11 C13 C15 112.4(3) . . ?
C11 C13 C16 108.6(3) . . ?
C14 C13 C16 107.7(3) . . ?
C15 C13 C14 111.7(3) . . ?
C15 C13 C16 107.4(3) . . ?
N6 C17 C18 108.7(3) . . ?
N6 C17 C20 121.9(3) . . ?
C18 C17 C20 129.4(3) . . ?
C17 C18 C19 106.4(3) . . ?
N5 C19 C18 108.9(3) . . ?
N5 C19 C21 122.1(3) . . ?
C18 C19 C21 128.8(3) . . ?
C19 C21 C22 110.3(3) . . ?
C19 C21 C23 110.4(3) . . ?
C19 C21 C24 107.3(3) . . ?
C22 C21 C23 110.7(3) . . ?
C22 C21 C24 108.3(3) . . ?
C23 C21 C24 109.7(3) . . ?
O1 C25 C26 105.3(3) . . ?
C25 C26 C27 103.2(3) . . ?
C28 C27 C26 102.0(3) . . ?
O1 C28 C27 104.6(3) . . ?
N4 B1 N2 108.1(3) . . ?
N4 B1 N6 108.3(3) . . ?
N6 B1 N2 111.0(3) . . ?
C29 B2 C35 100.9(3) . . ?
C29 B2 C41 112.4(3) . . ?
C29 B2 C47 114.6(3) . . ?
C41 B2 C35 114.7(3) . . ?
C47 B2 C35 111.6(3) . . ?
C47 B2 C41 103.1(3) . . ?
C30 C29 B2 120.1(3) . . ?
C30 C29 C34 112.3(3) . . ?
C34 C29 B2 127.1(3) . . ?
C31 C30 C29 125.1(3) . . ?
F1 C30 C29 118.6(3) . . ?
F1 C30 C31 116.4(3) . . ?
C30 C31 C32 119.8(4) . . ?
F2 C31 C30 121.1(4) . . ?
F2 C31 C32 119.1(3) . . ?
C31 C32 C33 118.2(3) . . ?
F3 C32 C31 121.2(4) . . ?
F3 C32 C33 120.6(4) . . ?
C32 C33 C34 120.2(3) . . ?
F4 C33 C32 119.6(3) . . ?
F4 C33 C34 120.2(3) . . ?
C33 C34 C29 124.4(3) . . ?
F5 C34 C29 121.1(3) . . ?
F5 C34 C33 114.5(3) . . ?
C36 C35 B2 126.4(3) . . ?
C40 C35 B2 120.1(3) . . ?
C40 C35 C36 112.7(3) . . ?
C37 C36 C35 124.2(3) . . ?
F6 C36 C35 121.4(3) . . ?
F6 C36 C37 114.4(3) . . ?
C36 C37 C38 120.1(3) . . ?
F7 C37 C36 120.1(3) . . ?
F7 C37 C38 119.8(3) . . ?
C39 C38 C37 118.3(3) . . ?
F8 C38 C37 120.2(3) . . ?
F8 C38 C39 121.4(3) . . ?
C40 C39 C38 119.5(3) . . ?
F9 C39 C38 119.5(3) . . ?
F9 C39 C40 121.0(3) . . ?
C39 C40 C35 125.1(3) . . ?
F10 C40 C35 119.0(3) . . ?
F10 C40 C39 115.9(3) . . ?
C42 C41 B2 128.1(3) . . ?
C46 C41 B2 118.8(3) . . ?
C46 C41 C42 113.0(3) . . ?
C43 C42 C41 123.7(3) . . ?
F11 C42 C41 120.6(3) . . ?
F11 C42 C43 115.7(3) . . ?
C44 C43 C42 120.1(3) . . ?
F12 C43 C42 120.5(3) . . ?
F12 C43 C44 119.4(3) . . ?
C43 C44 C45 119.0(3) . . ?
F13 C44 C43 120.7(4) . . ?
F13 C44 C45 120.3(3) . . ?
C44 C45 C46 119.1(4) . . ?
F14 C45 C44 120.2(3) . . ?
F14 C45 C46 120.7(3) . . ?
C45 C46 C41 124.9(3) . . ?
F15 C46 C41 119.2(3) . . ?
F15 C46 C45 115.8(3) . . ?
C48 C47 B2 118.8(3) . . ?
C52 C47 B2 128.1(3) . . ?
C52 C47 C48 113.1(3) . . ?
C49 C48 C47 125.2(3) . . ?
F16 C48 C47 119.1(3) . . ?
F16 C48 C49 115.6(3) . . ?
C50 C49 C48 118.6(3) . . ?
F17 C49 C48 121.9(3) . . ?
F17 C49 C50 119.5(3) . . ?
C51 C50 C49 119.3(3) . . ?
F18 C50 C49 120.0(4) . . ?
F18 C50 C51 120.6(3) . . ?
C50 C51 C52 120.1(3) . . ?
F19 C51 C50 119.5(3) . . ?
F19 C51 C52 120.5(3) . . ?
C47 C52 C51 123.6(3) . . ?
F20 C52 C47 121.0(3) . . ?
F20 C52 C51 115.4(3) . . ?
C56 O2 C53 106.2(4) . . ?
O2 C53 C54 105.7(5) . . ?
C53 C54 C55 105.2(5) . . ?
C56 C55 C54 103.3(5) . . ?
O2 C56 C55 106.2(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 Cl1 2.2925(10) . ?
Ti1 O1 2.114(2) . ?
Ti1 N1 2.092(3) . ?
Ti1 N3 2.152(3) . ?
Ti1 N5 2.092(3) . ?
O1 C25 1.477(4) . ?
O1 C28 1.477(4) . ?
N1 N2 1.396(4) . ?
N1 C3 1.364(4) . ?
N2 C1 1.346(4) . ?
N2 B1 1.561(5) . ?
N3 N4 1.393(4) . ?
N3 C11 1.371(4) . ?
N4 C9 1.348(4) . ?
N4 B1 1.542(4) . ?
N5 N6 1.387(4) . ?
N5 C19 1.349(4) . ?
N6 C17 1.350(4) . ?
N6 B1 1.543(5) . ?
C1 C2 1.373(5) . ?
C1 C4 1.496(5) . ?
C2 C3 1.386(5) . ?
C3 C5 1.526(5) . ?
C5 C6 1.545(5) . ?
C5 C7 1.543(5) . ?
C5 C8 1.534(5) . ?
C9 C10 1.373(5) . ?
C9 C12 1.505(5) . ?
C10 C11 1.393(5) . ?
C11 C13 1.520(5) . ?
C13 C14 1.537(5) . ?
C13 C15 1.527(5) . ?
C13 C16 1.550(5) . ?
C17 C18 1.379(5) . ?
C17 C20 1.500(5) . ?
C18 C19 1.394(5) . ?
C19 C21 1.510(5) . ?
C21 C22 1.527(5) . ?
C21 C23 1.535(5) . ?
C21 C24 1.539(5) . ?
C25 C26 1.519(5) . ?
C26 C27 1.530(5) . ?
C27 C28 1.513(5) . ?
B2 C29 1.653(5) . ?
B2 C35 1.660(5) . ?
B2 C41 1.655(5) . ?
B2 C47 1.658(5) . ?
C29 C30 1.392(5) . ?
C29 C34 1.395(5) . ?
C30 C31 1.371(5) . ?
C30 F1 1.361(4) . ?
C31 C32 1.374(5) . ?
C31 F2 1.360(4) . ?
C32 C33 1.375(5) . ?
C32 F3 1.341(4) . ?
C33 C34 1.376(5) . ?
C33 F4 1.358(4) . ?
C34 F5 1.365(4) . ?
C35 C36 1.394(5) . ?
C35 C40 1.389(5) . ?
C36 C37 1.377(5) . ?
C36 F6 1.357(4) . ?
C37 C38 1.379(5) . ?
C37 F7 1.352(4) . ?
C38 C39 1.375(5) . ?
C38 F8 1.340(4) . ?
C39 C40 1.375(5) . ?
C39 F9 1.346(4) . ?
C40 F10 1.364(4) . ?
C41 C42 1.395(5) . ?
C41 C46 1.394(5) . ?
C42 C43 1.385(5) . ?
C42 F11 1.356(4) . ?
C43 C44 1.371(5) . ?
C43 F12 1.350(4) . ?
C44 C45 1.378(5) . ?
C44 F13 1.348(4) . ?
C45 C46 1.379(5) . ?
C45 F14 1.352(4) . ?
C46 F15 1.359(4) . ?
C47 C48 1.391(5) . ?
C47 C52 1.390(5) . ?
C48 C49 1.384(5) . ?
C48 F16 1.361(4) . ?
C49 C50 1.377(5) . ?
C49 F17 1.346(4) . ?
C50 C51 1.367(5) . ?
C50 F18 1.351(4) . ?
C51 C52 1.392(5) . ?
C51 F19 1.350(4) . ?
C52 F20 1.355(4) . ?
O2 C53 1.438(6) . ?
O2 C56 1.399(5) . ?
C53 C54 1.455(8) . ?
C54 C55 1.546(8) . ?
C55 C56 1.469(7) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4896(7)
2 0.5104(7)
