# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gahi006_op
_database_code_depnum_ccdc_archive 'CCDC 2356666'
loop_
_audit_author_name
_audit_author_address
'Gabriele Hierlmeier'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2024-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H39 N3 Ti'
_chemical_formula_sum            'C37 H39 N3 Ti'
_chemical_formula_weight         573.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 Ti N3'
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'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.6089(2)
_cell_length_b                   14.6227(2)
_cell_length_c                   24.9167(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6051.44(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14222
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.7980
_cell_measurement_theta_min      3.5540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.614
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2432
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 -16 0.0087
0 -2 16 0.0152
-10 3 4 0.0644
10 -3 -1 0.0853
0 -8 9 0.0344
-7 -2 -12 0.0433
-3 5 -13 0.0403
5 9 0 0.0380

_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9632 1.9926 -15.7443 -0.3750 0.3629 0.8530
0.2812 -2.3631 15.6541 0.2965 -0.2893 -0.9102
-10.0826 2.5627 3.7568 0.6975 -0.6554 0.2899
10.2097 -3.0288 -0.8209 -0.6465 0.6054 -0.4643
-0.3003 -8.0455 8.5607 -0.3621 -0.5838 -0.7266
-6.8243 -2.2799 -11.8961 -0.3072 -0.5161 0.7996
-3.4517 4.8562 -12.8876 0.1083 0.1634 0.9806
4.5078 8.6190 -0.2746 0.5151 0.8432 0.1539

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.077
_diffrn_reflns_theta_min         3.548
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  66.00   0.50    2.00    --   60.24 -97.00 161.00   92
  2  ω    -68.00 -21.00   0.50    2.00    --  -61.82  97.00 -90.00   94
  3  ω    -78.00 -38.00   0.50    2.00    --  -72.04  97.00 -90.00   80
  4  ω     33.00  58.00   0.50    6.00    --   73.62 -97.00 161.00   50
  5  ω     40.00  66.00   0.50    6.00    --   75.00 -97.00 161.00   52
  6  ω    -82.00 -57.00   0.50    6.00    --  -75.84  97.00 -90.00   50
  7  ω     44.00  88.00   0.50    6.00    --   83.27 -97.00 161.00   88
  8  ω     32.00  57.00   0.50    2.00    --   60.24 -95.00-120.00   50
  9  ω    -69.00 -33.00   0.50    2.00    --  -72.04 125.00   0.00   72
 10  ω     89.00 116.00   0.50    6.00    --   73.62  15.00  90.00   54
 11  ω     53.00  78.00   0.50    6.00    --   73.62 -95.00 120.00   50
 12  ω     33.00  58.00   0.50    6.00    --   73.62 -95.00 -90.00   50
 13  ω     59.00 120.00   0.50    6.00    --   73.62  15.00-150.00  122
 14  ω     59.00  84.00   0.50    6.00    --   73.62  15.00  90.00   50
 15  ω    -89.00 -57.00   0.50    6.00    --  -75.84 -15.00-120.00   64
 16  ω   -123.00 -95.00   0.50    6.00    --  -75.84 -15.00-120.00   56
 17  ω     45.00  87.00   0.50    6.00    --   83.27 -95.00  90.00   84
 18  ω     59.00 131.00   0.50    6.00    --   83.27  15.00 -90.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0370011000
_diffrn_orient_matrix_UB_12      0.0801193000
_diffrn_orient_matrix_UB_13      0.0316969000
_diffrn_orient_matrix_UB_21      0.0755945000
_diffrn_orient_matrix_UB_22      0.0579447000
_diffrn_orient_matrix_UB_23      -0.0110911000
_diffrn_orient_matrix_UB_31      -0.0388253000
_diffrn_orient_matrix_UB_32      0.0365024000
_diffrn_orient_matrix_UB_33      -0.0519354000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5071
_reflns_number_total             5919
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.085
_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)+(0.0635P)²+1.6948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1103
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C21(H21A,H21B), C15(H15A,H15B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C19(H19), C24(H24), C17(H17), C34(H34), C26(H26), C18(H18), C14(H14),
 C32(H32), C25(H25), C8(H8), C10(H10), C5(H5), C33(H33), C7(H7), C6(H6),
 C13(H13), C12(H12), C11(H11)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C28(H28A,H28B,H28C), C37(H37A,H37B,
 H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.58564(2) 0.47242(2) 0.35200(2) 0.02468(10) Uani 1 1 d . . . . .
N3 N 0.70497(9) 0.46427(9) 0.35584(5) 0.0275(3) Uani 1 1 d . . . . .
N2 N 0.48805(8) 0.39910(10) 0.33658(6) 0.0284(3) Uani 1 1 d . . . . .
N1 N 0.62131(8) 0.37362(9) 0.29261(5) 0.0267(3) Uani 1 1 d . . . . .
C20 C 0.69893(10) 0.36833(11) 0.27757(7) 0.0285(3) Uani 1 1 d . . . . .
C22 C 0.41947(10) 0.38740(12) 0.37118(7) 0.0283(3) Uani 1 1 d . . . . .
C9 C 0.56892(11) 0.57999(11) 0.24373(7) 0.0309(4) Uani 1 1 d . . . . .
C31 C 0.77120(10) 0.43683(12) 0.44241(7) 0.0302(4) Uani 1 1 d . . . . .
C30 C 0.75678(10) 0.49490(11) 0.39841(6) 0.0275(3) Uani 1 1 d . . . . .
C16 C 0.56417(11) 0.32785(11) 0.26574(7) 0.0297(4) Uani 1 1 d . . . . .
C23 C 0.34884(11) 0.43753(13) 0.36338(7) 0.0324(4) Uani 1 1 d . . . . .
C1 C 0.56540(11) 0.50396(12) 0.43534(7) 0.0300(4) Uani 1 1 d . . . . .
H1A H 0.527149 0.460361 0.451895 0.036 Uiso 1 1 calc R U . . .
H1B H 0.616402 0.503512 0.455904 0.036 Uiso 1 1 calc R U . . .
C35 C 0.79691(11) 0.57971(12) 0.39464(7) 0.0319(4) Uani 1 1 d . . . . .
C27 C 0.42323(10) 0.32101(12) 0.41212(7) 0.0306(4) Uani 1 1 d . . . . .
C3 C 0.53065(11) 0.59749(12) 0.43238(6) 0.0308(4) Uani 1 1 d . . . . .
C21 C 0.75344(10) 0.41716(13) 0.31555(7) 0.0317(4) Uani 1 1 d . . . . .
H21A H 0.789839 0.372830 0.333246 0.038 Uiso 1 1 calc R U . . .
H21B H 0.786800 0.461954 0.295723 0.038 Uiso 1 1 calc R U . . .
C15 C 0.48331(11) 0.33548(13) 0.29112(7) 0.0338(4) Uani 1 1 d . . . . .
H15A H 0.443742 0.358139 0.264538 0.041 Uiso 1 1 calc R U . . .
H15B H 0.465341 0.274639 0.303773 0.041 Uiso 1 1 calc R U . . .
C4 C 0.44702(11) 0.61250(13) 0.43351(7) 0.0346(4) Uani 1 1 d . . . . .
H4 H 0.411624 0.562254 0.438758 0.041 Uiso 1 1 calc R U . . .
C2 C 0.56453(11) 0.59072(12) 0.30289(7) 0.0322(4) Uani 1 1 d . . . . .
H2A H 0.510397 0.614649 0.311816 0.039 Uiso 1 1 calc R U . . .
H2B H 0.604011 0.638157 0.313434 0.039 Uiso 1 1 calc R U . . .
C19 C 0.72151(11) 0.31960(12) 0.23265(7) 0.0341(4) Uani 1 1 d . . . . .
H19 H 0.776413 0.316382 0.222131 0.041 Uiso 1 1 calc R U . . .
C24 C 0.28238(11) 0.42096(14) 0.39657(8) 0.0374(4) Uani 1 1 d . . . . .
H24 H 0.234214 0.454885 0.391438 0.045 Uiso 1 1 calc R U . . .
C17 C 0.58291(11) 0.27840(13) 0.21986(7) 0.0362(4) Uani 1 1 d . . . . .
H17 H 0.542144 0.247288 0.200319 0.043 Uiso 1 1 calc R U . . .
C34 C 0.84901(11) 0.60479(13) 0.43589(8) 0.0389(4) Uani 1 1 d . . . . .
H34 H 0.874871 0.662683 0.434430 0.047 Uiso 1 1 calc R U . . .
C26 C 0.35586(11) 0.30624(13) 0.44407(8) 0.0363(4) Uani 1 1 d . . . . .
H26 H 0.357917 0.261160 0.471494 0.044 Uiso 1 1 calc R U . . .
C18 C 0.66254(12) 0.27549(13) 0.20323(7) 0.0375(4) Uani 1 1 d . . . . .
H18 H 0.676622 0.243114 0.171533 0.045 Uiso 1 1 calc R U . . .
C14 C 0.63509(12) 0.61099(14) 0.21448(8) 0.0390(4) Uani 1 1 d . . . . .
H14 H 0.678926 0.638579 0.232863 0.047 Uiso 1 1 calc R U . . .
C32 C 0.82488(12) 0.46407(13) 0.48216(8) 0.0365(4) Uani 1 1 d . . . . .
H32 H 0.834839 0.425013 0.511896 0.044 Uiso 1 1 calc R U . . .
C29 C 0.49808(11) 0.26642(12) 0.42170(8) 0.0367(4) Uani 1 1 d . . . . .
H29A H 0.512303 0.233010 0.388948 0.055 Uiso 1 1 calc R U . . .
H29B H 0.488712 0.222869 0.450935 0.055 Uiso 1 1 calc R U . . .
H29C H 0.542232 0.307627 0.431487 0.055 Uiso 1 1 calc R U . . .
C36 C 0.72929(11) 0.34580(12) 0.44728(8) 0.0360(4) Uani 1 1 d . . . . .
H36A H 0.672694 0.355599 0.456794 0.054 Uiso 1 1 calc R U . . .
H36B H 0.755484 0.309291 0.475263 0.054 Uiso 1 1 calc R U . . .
H36C H 0.732442 0.313304 0.412943 0.054 Uiso 1 1 calc R U . . .
C25 C 0.28601(11) 0.35588(14) 0.43668(8) 0.0383(4) Uani 1 1 d . . . . .
H25 H 0.240661 0.345327 0.459073 0.046 Uiso 1 1 calc R U . . .
C8 C 0.58026(12) 0.67435(13) 0.42567(7) 0.0375(4) Uani 1 1 d . . . . .
H8 H 0.637070 0.666771 0.425813 0.045 Uiso 1 1 calc R U . . .
C10 C 0.50683(12) 0.53937(14) 0.21435(8) 0.0409(4) Uani 1 1 d . . . . .
H10 H 0.460568 0.517796 0.232851 0.049 Uiso 1 1 calc R U . . .
C5 C 0.41560(13) 0.69949(15) 0.42709(7) 0.0438(5) Uani 1 1 d . . . . .
H5 H 0.358950 0.708252 0.428142 0.053 Uiso 1 1 calc R U . . .
C28 C 0.34279(11) 0.50922(14) 0.32011(8) 0.0394(4) Uani 1 1 d . . . . .
H28A H 0.374388 0.562982 0.330497 0.059 Uiso 1 1 calc R U . . .
H28B H 0.286317 0.526857 0.315353 0.059 Uiso 1 1 calc R U . . .
H28C H 0.363742 0.484437 0.286338 0.059 Uiso 1 1 calc R U . . .
C33 C 0.86403(12) 0.54768(14) 0.47884(8) 0.0408(4) Uani 1 1 d . . . . .
H33 H 0.900986 0.565538 0.505991 0.049 Uiso 1 1 calc R U . . .
C7 C 0.54809(14) 0.76121(14) 0.41883(8) 0.0458(5) Uani 1 1 d . . . . .
H7 H 0.582935 0.812050 0.413918 0.055 Uiso 1 1 calc R U . . .
C37 C 0.78589(13) 0.64138(14) 0.34675(8) 0.0409(4) Uani 1 1 d . . . . .
H37A H 0.791218 0.605490 0.313728 0.061 Uiso 1 1 calc R U . . .
H37B H 0.826996 0.689457 0.347316 0.061 Uiso 1 1 calc R U . . .
H37C H 0.732293 0.669320 0.348067 0.061 Uiso 1 1 calc R U . . .
C6 C 0.46594(15) 0.77410(14) 0.41911(8) 0.0481(5) Uani 1 1 d . . . . .
H6 H 0.443934 0.833405 0.413912 0.058 Uiso 1 1 calc R U . . .
C13 C 0.63820(13) 0.60231(16) 0.15876(8) 0.0473(5) Uani 1 1 d . . . . .
H13 H 0.683520 0.625011 0.139687 0.057 Uiso 1 1 calc R U . . .
C12 C 0.57614(14) 0.56110(16) 0.13111(8) 0.0467(5) Uani 1 1 d . . . . .
H12 H 0.578779 0.554660 0.093210 0.056 Uiso 1 1 calc R U . . .
C11 C 0.51059(15) 0.52952(15) 0.15890(8) 0.0471(5) Uani 1 1 d . . . . .
H11 H 0.467596 0.500810 0.140236 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N3 1.9877(15) . ?
Ti1 N2 1.9809(14) . ?
Ti1 N1 2.1511(14) . ?
Ti1 C1 2.1537(17) . ?
Ti1 C2 2.1478(17) . ?
N3 C30 1.438(2) . ?
N3 C21 1.459(2) . ?
N2 C22 1.439(2) . ?
N2 C15 1.468(2) . ?
N1 C20 1.345(2) . ?
N1 C16 1.340(2) . ?
C20 C21 1.492(2) . ?
C20 C19 1.379(2) . ?
C22 C23 1.397(2) . ?
C22 C27 1.409(2) . ?
C9 C2 1.484(2) . ?
C9 C14 1.395(3) . ?
C9 C10 1.397(3) . ?
C31 C30 1.407(2) . ?
C31 C32 1.391(2) . ?
C31 C36 1.507(2) . ?
C30 C35 1.411(2) . ?
C16 C15 1.489(2) . ?
C16 C17 1.388(2) . ?
C23 C24 1.400(2) . ?
C23 C28 1.507(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C3 1.486(2) . ?
C35 C34 1.393(3) . ?
C35 C37 1.507(3) . ?
C27 C26 1.390(2) . ?
C27 C29 1.497(2) . ?
C3 C4 1.406(3) . ?
C3 C8 1.404(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C18 1.383(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.380(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.381(3) . ?
C18 H18 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.395(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C25 H25 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 H33 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.377(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C6 H6 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.378(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.370(3) . ?
C11 H11 0.9500 . ?

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
N3 Ti1 N1 73.64(5) . . ?
N3 Ti1 C1 97.01(6) . . ?
N3 Ti1 C2 103.80(7) . . ?
N2 Ti1 N3 142.44(6) . . ?
N2 Ti1 N1 74.24(6) . . ?
N2 Ti1 C1 100.09(6) . . ?
N2 Ti1 C2 101.06(7) . . ?
N1 Ti1 C1 148.22(6) . . ?
C2 Ti1 N1 101.19(6) . . ?
C2 Ti1 C1 110.57(7) . . ?
C30 N3 Ti1 127.86(11) . . ?
C30 N3 C21 108.92(13) . . ?
C21 N3 Ti1 123.04(11) . . ?
C22 N2 Ti1 126.58(11) . . ?
C22 N2 C15 110.15(13) . . ?
C15 N2 Ti1 122.45(11) . . ?
C20 N1 Ti1 119.62(11) . . ?
C16 N1 Ti1 118.95(11) . . ?
C16 N1 C20 120.71(15) . . ?
N1 C20 C21 112.18(14) . . ?
N1 C20 C19 121.11(16) . . ?
C19 C20 C21 126.68(16) . . ?
C23 C22 N2 121.26(16) . . ?
C23 C22 C27 119.95(16) . . ?
C27 C22 N2 118.72(15) . . ?
C14 C9 C2 121.56(17) . . ?
C14 C9 C10 116.49(17) . . ?
C10 C9 C2 121.94(17) . . ?
C30 C31 C36 121.13(15) . . ?
C32 C31 C30 119.41(16) . . ?
C32 C31 C36 119.46(16) . . ?
C31 C30 N3 119.26(15) . . ?
C31 C30 C35 120.12(16) . . ?
C35 C30 N3 120.49(15) . . ?
N1 C16 C15 112.90(14) . . ?
N1 C16 C17 120.85(16) . . ?
C17 C16 C15 126.24(16) . . ?
C22 C23 C24 119.27(17) . . ?
C22 C23 C28 121.37(16) . . ?
C24 C23 C28 119.36(16) . . ?
Ti1 C1 H1A 111.3 . . ?
Ti1 C1 H1B 111.3 . . ?
H1A C1 H1B 109.2 . . ?
C3 C1 Ti1 102.11(11) . . ?
C3 C1 H1A 111.3 . . ?
C3 C1 H1B 111.3 . . ?
C30 C35 C37 121.43(16) . . ?
C34 C35 C30 118.40(17) . . ?
C34 C35 C37 120.15(16) . . ?
C22 C27 C29 121.30(16) . . ?
C26 C27 C22 119.07(16) . . ?
C26 C27 C29 119.62(17) . . ?
C4 C3 C1 121.74(16) . . ?
C8 C3 C1 120.98(17) . . ?
C8 C3 C4 117.21(17) . . ?
N3 C21 C20 109.12(14) . . ?
N3 C21 H21A 109.9 . . ?
N3 C21 H21B 109.9 . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N2 C15 C16 109.08(14) . . ?
N2 C15 H15A 109.9 . . ?
N2 C15 H15B 109.9 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.89(19) . . ?
C5 C4 H4 119.6 . . ?
Ti1 C2 H2A 107.8 . . ?
Ti1 C2 H2B 107.8 . . ?
C9 C2 Ti1 118.20(12) . . ?
C9 C2 H2A 107.8 . . ?
C9 C2 H2B 107.8 . . ?
H2A C2 H2B 107.1 . . ?
C20 C19 H19 120.7 . . ?
C20 C19 C18 118.60(17) . . ?
C18 C19 H19 120.7 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.81(17) . . ?
C25 C24 H24 119.6 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.42(16) . . ?
C18 C17 H17 120.8 . . ?
C35 C34 H34 119.2 . . ?
C33 C34 C35 121.69(17) . . ?
C33 C34 H34 119.2 . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.20(18) . . ?
C25 C26 H26 119.4 . . ?
C19 C18 C17 120.18(17) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C9 C14 H14 119.3 . . ?
C9 C14 C13 121.31(19) . . ?
C13 C14 H14 119.3 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.69(18) . . ?
C33 C32 H32 119.7 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.69(17) . . ?
C26 C25 H25 120.2 . . ?
C3 C8 H8 119.3 . . ?
C7 C8 C3 121.41(19) . . ?
C7 C8 H8 119.3 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.11(19) . . ?
C11 C10 H10 118.9 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C33 C32 119.65(17) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.32(19) . . ?
C7 C6 H6 120.3 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.63(19) . . ?
C12 C13 H13 119.7 . . ?
C13 C12 H12 120.4 . . ?
C11 C12 C13 119.26(19) . . ?
C11 C12 H12 120.4 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?

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
Ti1 N3 C30 C31 85.28(18) . . . . ?
Ti1 N3 C30 C35 -98.77(18) . . . . ?
Ti1 N3 C21 C20 -7.4(2) . . . . ?
Ti1 N2 C22 C23 100.14(18) . . . . ?
Ti1 N2 C22 C27 -82.65(18) . . . . ?
Ti1 N2 C15 C16 7.5(2) . . . . ?
Ti1 N1 C20 C21 15.05(19) . . . . ?
Ti1 N1 C20 C19 -166.92(13) . . . . ?
Ti1 N1 C16 C15 -14.82(19) . . . . ?
Ti1 N1 C16 C17 166.32(13) . . . . ?
Ti1 C1 C3 C4 96.67(16) . . . . ?
Ti1 C1 C3 C8 -80.17(17) . . . . ?
N3 C30 C35 C34 -177.44(16) . . . . ?
N3 C30 C35 C37 1.1(3) . . . . ?
N2 C22 C23 C24 177.18(16) . . . . ?
N2 C22 C23 C28 -3.0(3) . . . . ?
N2 C22 C27 C26 -176.95(15) . . . . ?
N2 C22 C27 C29 3.0(2) . . . . ?
N1 C20 C21 N3 -5.3(2) . . . . ?
N1 C20 C19 C18 -0.3(3) . . . . ?
N1 C16 C15 N2 5.1(2) . . . . ?
N1 C16 C17 C18 1.6(3) . . . . ?
C20 N1 C16 C15 174.91(15) . . . . ?
C20 N1 C16 C17 -4.0(2) . . . . ?
C20 C19 C18 C17 -1.9(3) . . . . ?
C22 N2 C15 C16 -162.74(14) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C22 C27 C26 C25 -0.6(3) . . . . ?
C9 C14 C13 C12 -1.2(3) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C31 C30 C35 C34 -1.5(3) . . . . ?
C31 C30 C35 C37 176.99(16) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C30 N3 C21 C20 168.05(14) . . . . ?
C30 C31 C32 C33 0.1(3) . . . . ?
C30 C35 C34 C33 2.2(3) . . . . ?
C16 N1 C20 C21 -174.74(15) . . . . ?
C16 N1 C20 C19 3.3(2) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
C23 C22 C27 C26 0.3(3) . . . . ?
C23 C22 C27 C29 -179.73(17) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C1 C3 C4 C5 -175.61(16) . . . . ?
C1 C3 C8 C7 175.10(17) . . . . ?
C35 C34 C33 C32 -1.8(3) . . . . ?
C27 C22 C23 C24 0.0(3) . . . . ?
C27 C22 C23 C28 179.82(17) . . . . ?
C27 C26 C25 C24 0.6(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C3 C8 C7 C6 0.8(3) . . . . ?
C21 N3 C30 C31 -89.90(18) . . . . ?
C21 N3 C30 C35 86.06(19) . . . . ?
C21 C20 C19 C18 177.40(18) . . . . ?
C15 N2 C22 C23 -90.08(19) . . . . ?
C15 N2 C22 C27 87.13(19) . . . . ?
C15 C16 C17 C18 -177.05(18) . . . . ?
C4 C3 C8 C7 -1.9(3) . . . . ?
C4 C5 C6 C7 -1.4(3) . . . . ?
C2 C9 C14 C13 -178.74(18) . . . . ?
C2 C9 C10 C11 179.74(18) . . . . ?
C19 C20 C21 N3 176.81(16) . . . . ?
C17 C16 C15 N2 -176.07(17) . . . . ?
C14 C9 C2 Ti1 -104.15(18) . . . . ?
C14 C9 C10 C11 0.5(3) . . . . ?
C14 C13 C12 C11 0.8(3) . . . . ?
C32 C31 C30 N3 176.35(16) . . . . ?
C32 C31 C30 C35 0.4(3) . . . . ?
C29 C27 C26 C25 179.44(18) . . . . ?
C36 C31 C30 N3 -3.8(2) . . . . ?
C36 C31 C30 C35 -179.82(16) . . . . ?
C36 C31 C32 C33 -179.71(17) . . . . ?
C8 C3 C4 C5 1.3(3) . . . . ?
C8 C7 C6 C5 0.9(3) . . . . ?
C10 C9 C2 Ti1 76.6(2) . . . . ?
C10 C9 C14 C13 0.6(3) . . . . ?
C28 C23 C24 C25 -179.85(18) . . . . ?
C37 C35 C34 C33 -176.27(18) . . . . ?
C13 C12 C11 C10 0.2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.510
_oxdiff_exptl_absorpt_empirical_full_min 0.765
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gahi017_mp
_database_code_depnum_ccdc_archive 'CCDC 2368342'
loop_
_audit_author_name
_audit_author_address
'Gabriele Hierlmeier'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2024-07-05 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2024-07-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H31 N3 Ti'
_chemical_formula_sum            'C30 H31 N3 Ti'
_chemical_formula_weight         481.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H31N3Ti
_chemical_oxdiff_usercomment     'orange plates'
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'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   11.5575(2)
_cell_length_b                   17.8865(3)
_cell_length_c                   11.9883(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.6090(10)
_cell_angle_gamma                90
_cell_volume                     2408.68(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12822
_cell_measurement_temperature    100.4(9)
_cell_measurement_theta_max      73.9700
_cell_measurement_theta_min      3.9180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.178
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 0 0.0253
2 1 0 0.0227
0 -3 7 0.0822
0 3 -7 0.0796
0 -12 0 0.0070
-6 -2 6 0.0689
6 -5 -5 0.0499
0 12 0 0.0082

_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.018
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0000 -1.0000 0.0000 0.0032 -0.2001 0.2063
2.0000 1.0000 -0.0000 -0.0032 0.2001 -0.2063
-0.4764 -2.8285 7.4337 0.0231 0.7746 0.6320
0.4509 2.8159 -7.4312 -0.0231 -0.7769 -0.6292
-0.1542 -11.6056 0.1213 0.9153 -0.0244 0.4020
-6.2472 -1.6156 5.5804 -0.2481 -0.0010 0.9687
5.7649 -4.7018 -5.1584 0.7223 -0.0121 -0.6915
0.3805 11.5853 -0.3794 -0.8987 0.0181 -0.4383

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25101
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.170
_diffrn_reflns_theta_min         3.935
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.4(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  77.00   0.50    0.50    --   59.77-125.00 150.00   94
  2  ω     20.00  51.00   0.50    0.50    --   59.77 -95.00-150.00   62
  3  ω    -71.00 -21.00   0.50    0.50    --  -61.73 125.00 120.00  100
  4  ω   -121.00 -88.00   0.50    2.00    --  -76.34 -15.00 120.00   66
  5  ω    -68.00 -34.00   0.50    2.00    --  -76.34 112.00-120.00   68
  6  ω   -112.00 -56.00   0.50    2.00    --  -76.34 -15.00-120.00  112
  7  ω   -114.00 -63.00   0.50    2.00    --  -76.34 -15.00 -30.00  102
  8  ω    -91.00 -65.00   0.50    2.00    --  -79.50 130.00 115.20   52
  9  ω    -98.00 -72.00   0.50    2.00    --  -79.50 120.00 158.45   52
 10  ω     49.00  75.00   0.50    2.00    --   80.34 -95.00 150.00   52
 11  ω     54.00  98.00   0.50    2.00    --   80.34  15.00 -90.00   88
 12  ω     88.00 125.00   0.50    2.00    --   80.34  15.00 -60.00   74
 13  ω     44.00  82.00   0.50    2.00    --   80.34 -95.00  90.00   76
 14  ω     40.00  65.00   0.50    2.00    --   80.34 -95.00-120.00   50
 15  ω     41.00  75.00   0.50    2.00    --   80.34-112.00  30.00   68
 16  ω     58.00  94.00   0.50    2.00    --   80.34  15.00  60.00   72
 17  ω     42.00  82.00   0.50    2.00    --   80.34 -95.00  60.00   80
 18  ω     37.00  62.00   0.50    2.00    --   80.34-112.00  90.00   50
 19  ω     86.00 127.00   0.50    2.00    --   80.34  15.00 150.00   82
 20  ω     41.00  66.00   0.50    2.00    --   80.34-112.00 -60.00   50
 21  ω     44.00  69.00   0.50    2.00    --   80.34 -95.00 -30.00   50
 22  ω     59.00  85.00   0.50    2.00    --   80.34  15.00 150.00   52
 23  ω     42.00  81.00   0.50    2.00    --   80.34 -95.00-180.00   78
 24  ω     39.00  91.00   0.50    2.00    --   80.34-112.00 -90.00  104
 25  ω     38.00  92.00   0.50    2.00    --   80.34-112.00 -30.00  108
 26  ω     44.00  69.00   0.50    2.00    --   80.34 -95.00   0.00   50
 27  ω     57.00  82.00   0.50    2.00    --   80.34 -95.00  30.00   50
 28  ω     41.00  66.00   0.50    2.00    --   80.34 -95.00 120.00   50
 29  ω     55.00  92.00   0.50    2.00    --   80.34-112.00-180.00   74
 30  ω     54.00  89.00   0.50    2.00    --   80.34-112.00-120.00   70
 31  ω     40.00  65.00   0.50    2.00    --   80.34 -95.00-150.00   50
 32  ω     99.00 127.00   0.50    2.00    --   80.34  15.00  60.00   56
 33  ω     37.00  62.00   0.50    2.00    --   80.34-112.00-150.00   50
 34  ω     37.00  62.00   0.50    2.00    --   80.34-112.00   0.00   50
 35  ω     81.00 110.00   0.50    2.00    --   80.34  15.00-150.00   58
 36  ω    101.00 126.00   0.50    2.00    --   80.34  15.00  90.00   50
 37  ω     46.00  75.00   0.50    2.00    --   83.50 -76.00  70.91   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0381940000
_diffrn_orient_matrix_UB_12      -0.0796342000
_diffrn_orient_matrix_UB_13      -0.0247496000
_diffrn_orient_matrix_UB_21      0.0990741000
_diffrn_orient_matrix_UB_22      0.0019494000
_diffrn_orient_matrix_UB_23      0.1112981000
_diffrn_orient_matrix_UB_31      -0.0867571000
_diffrn_orient_matrix_UB_32      -0.0327865000
_diffrn_orient_matrix_UB_33      0.0669804000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4230
_reflns_number_total             4851
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4851
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.135
_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)+(0.0685P)²+0.7734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1208
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C7(H7A,H7B), C24(H24A,H24B), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C26(H26), C5(H5), C3(H3), C30(H30), C20(H20), C11(H11),
 C18(H18), C4(H4), C29(H29), C19(H19), C28(H28), C27(H27)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.38968(3) 0.63887(2) 0.48294(3) 0.02080(12) Uani 1 1 d . . . . .
N1 N 0.36666(14) 0.60100(9) 0.64735(13) 0.0232(3) Uani 1 1 d . . . . .
N3 N 0.23151(14) 0.59441(10) 0.45700(13) 0.0236(3) Uani 1 1 d . . . . .
N2 N 0.54017(14) 0.66105(10) 0.59425(13) 0.0233(3) Uani 1 1 d . . . . .
C21 C 0.28817(17) 0.55668(11) 0.28809(16) 0.0241(4) Uani 1 1 d . . . . .
C8 C 0.62209(16) 0.71304(12) 0.56464(16) 0.0229(4) Uani 1 1 d . . . . .
C16 C 0.19374(17) 0.57439(11) 0.34051(16) 0.0236(4) Uani 1 1 d . . . . .
C9 C 0.62082(17) 0.78880(12) 0.59750(16) 0.0254(4) Uani 1 1 d . . . . .
C6 C 0.26074(17) 0.57200(11) 0.65509(17) 0.0248(4) Uani 1 1 d . . . . .
C23 C 0.41137(17) 0.55693(12) 0.36220(16) 0.0245(4) Uani 1 1 d . . . . .
H23A H 0.470864 0.572213 0.319194 0.029 Uiso 1 1 calc R U . . .
H23B H 0.433641 0.507711 0.398740 0.029 Uiso 1 1 calc R U . . .
C13 C 0.70182(16) 0.68926(12) 0.49922(16) 0.0241(4) Uani 1 1 d . . . . .
C25 C 0.23071(17) 0.76541(11) 0.34251(16) 0.0239(4) Uani 1 1 d . . . . .
C2 C 0.45869(18) 0.60399(11) 0.73932(16) 0.0246(4) Uani 1 1 d . . . . .
C7 C 0.16966(17) 0.57236(12) 0.54331(16) 0.0255(4) Uani 1 1 d . . . . .
H7A H 0.134370 0.522004 0.526252 0.031 Uiso 1 1 calc R U . . .
H7B H 0.105164 0.608249 0.546013 0.031 Uiso 1 1 calc R U . . .
C24 C 0.35434(17) 0.74385(12) 0.39937(16) 0.0256(4) Uani 1 1 d . . . . .
H24A H 0.386102 0.782905 0.456961 0.031 Uiso 1 1 calc R U . . .
H24B H 0.401716 0.746205 0.340572 0.031 Uiso 1 1 calc R U . . .
C17 C 0.07556(17) 0.57828(12) 0.27504(17) 0.0274(4) Uani 1 1 d . . . . .
C1 C 0.56769(18) 0.63888(12) 0.71508(17) 0.0268(4) Uani 1 1 d . . . . .
H1A H 0.591393 0.683163 0.764746 0.032 Uiso 1 1 calc R U . . .
H1B H 0.634347 0.602677 0.730777 0.032 Uiso 1 1 calc R U . . .
C10 C 0.69686(17) 0.83908(12) 0.56202(18) 0.0289(4) Uani 1 1 d . . . . .
H10 H 0.697605 0.889858 0.585422 0.035 Uiso 1 1 calc R U . . .
C12 C 0.77381(17) 0.74222(13) 0.46256(18) 0.0291(4) Uani 1 1 d . . . . .
H12 H 0.825267 0.726821 0.415693 0.035 Uiso 1 1 calc R U . . .
C26 C 0.15977(18) 0.80556(12) 0.40153(17) 0.0283(4) Uani 1 1 d . . . . .
H26 H 0.191401 0.818980 0.479414 0.034 Uiso 1 1 calc R U . . .
C5 C 0.2438(2) 0.54632(12) 0.75916(17) 0.0295(4) Uani 1 1 d . . . . .
H5 H 0.168693 0.527386 0.765106 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4475(2) 0.57733(12) 0.84521(17) 0.0297(4) Uani 1 1 d . . . . .
H3 H 0.513150 0.578630 0.910017 0.036 Uiso 1 1 calc R U . . .
C30 C 0.17977(18) 0.74621(12) 0.22812(17) 0.0285(4) Uani 1 1 d . . . . .
H30 H 0.225705 0.719096 0.185712 0.034 Uiso 1 1 calc R U . . .
C20 C 0.26152(19) 0.54311(12) 0.16983(17) 0.0289(4) Uani 1 1 d . . . . .
H20 H 0.324173 0.533538 0.132768 0.035 Uiso 1 1 calc R U . . .
C11 C 0.77145(17) 0.81658(13) 0.49328(18) 0.0303(5) Uani 1 1 d . . . . .
H11 H 0.820609 0.851987 0.467457 0.036 Uiso 1 1 calc R U . . .
C18 C 0.05322(19) 0.56089(13) 0.15915(18) 0.0325(5) Uani 1 1 d . . . . .
H18 H -0.026587 0.560868 0.114819 0.039 Uiso 1 1 calc R U . . .
C15 C 0.53928(19) 0.81677(13) 0.66929(18) 0.0314(5) Uani 1 1 d . . . . .
H15A H 0.467009 0.786100 0.654582 0.047 Uiso 1 1 calc R U . . .
H15B H 0.517881 0.868914 0.649359 0.047 Uiso 1 1 calc R U . . .
H15C H 0.579807 0.813517 0.750709 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3387(2) 0.54884(12) 0.85428(18) 0.0315(5) Uani 1 1 d . . . . .
H4 H 0.329161 0.530917 0.926166 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0634(2) 0.76601(13) 0.17544(19) 0.0347(5) Uani 1 1 d . . . . .
H29 H 0.030721 0.752079 0.097957 0.042 Uiso 1 1 calc R U . . .
C19 C 0.1448(2) 0.54349(13) 0.10629(18) 0.0329(5) Uani 1 1 d . . . . .
H19 H 0.127331 0.531896 0.026746 0.040 Uiso 1 1 calc R U . . .
C14 C 0.71604(18) 0.60787(13) 0.47399(19) 0.0306(5) Uani 1 1 d . . . . .
H14A H 0.765949 0.583582 0.541732 0.046 Uiso 1 1 calc R U . . .
H14B H 0.753805 0.603122 0.409206 0.046 Uiso 1 1 calc R U . . .
H14C H 0.637646 0.583852 0.454601 0.046 Uiso 1 1 calc R U . . .
C22 C -0.02250(18) 0.60902(13) 0.32516(19) 0.0317(5) Uani 1 1 d . . . . .
H22A H -0.039949 0.573536 0.381300 0.047 Uiso 1 1 calc R U . . .
H22B H -0.094142 0.616715 0.263692 0.047 Uiso 1 1 calc R U . . .
H22C H 0.002787 0.656813 0.363088 0.047 Uiso 1 1 calc R U . . .
C28 C -0.00521(19) 0.80599(14) 0.2353(2) 0.0370(5) Uani 1 1 d . . . . .
H28 H -0.084816 0.819427 0.199548 0.044 Uiso 1 1 calc R U . . .
C27 C 0.04426(19) 0.82610(14) 0.3485(2) 0.0350(5) Uani 1 1 d . . . . .
H27 H -0.001526 0.854197 0.389863 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.1590(16) . ?
Ti1 N3 1.9502(16) . ?
Ti1 N2 1.9674(16) . ?
Ti1 C23 2.1159(19) . ?
Ti1 C24 2.122(2) . ?
N1 C6 1.353(2) . ?
N1 C2 1.341(2) . ?
N3 C16 1.408(2) . ?
N3 C7 1.444(2) . ?
N2 C8 1.430(2) . ?
N2 C1 1.463(2) . ?
C21 C16 1.417(3) . ?
C21 C23 1.491(3) . ?
C21 C20 1.399(3) . ?
C8 C9 1.412(3) . ?
C8 C13 1.409(3) . ?
C16 C17 1.408(3) . ?
C9 C10 1.392(3) . ?
C9 C15 1.504(3) . ?
C6 C7 1.497(3) . ?
C6 C5 1.386(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C13 C12 1.398(3) . ?
C13 C14 1.504(3) . ?
C25 C24 1.482(3) . ?
C25 C26 1.401(3) . ?
C25 C30 1.402(3) . ?
C2 C1 1.494(3) . ?
C2 C3 1.390(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C17 C18 1.387(3) . ?
C17 C22 1.506(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.390(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.384(3) . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.391(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C4 H4 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.387(3) . ?
C19 H19 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.390(3) . ?
C27 H27 0.9500 . ?

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
N3 Ti1 N1 72.86(6) . . ?
N3 Ti1 N2 146.74(7) . . ?
N3 Ti1 C23 82.30(7) . . ?
N3 Ti1 C24 102.50(7) . . ?
N2 Ti1 N1 73.93(6) . . ?
N2 Ti1 C23 112.06(7) . . ?
N2 Ti1 C24 100.55(7) . . ?
C23 Ti1 N1 117.85(7) . . ?
C23 Ti1 C24 109.30(8) . . ?
C24 Ti1 N1 131.08(7) . . ?
C6 N1 Ti1 119.40(13) . . ?
C2 N1 Ti1 119.59(13) . . ?
C2 N1 C6 120.96(17) . . ?
C16 N3 Ti1 108.79(12) . . ?
C16 N3 C7 123.44(16) . . ?
C7 N3 Ti1 126.92(13) . . ?
C8 N2 Ti1 119.60(12) . . ?
C8 N2 C1 114.81(15) . . ?
C1 N2 Ti1 124.65(13) . . ?
C16 C21 C23 117.54(17) . . ?
C20 C21 C16 118.62(18) . . ?
C20 C21 C23 123.78(18) . . ?
C9 C8 N2 120.25(17) . . ?
C13 C8 N2 119.98(18) . . ?
C13 C8 C9 119.73(18) . . ?
N3 C16 C21 113.90(17) . . ?
C17 C16 N3 125.04(18) . . ?
C17 C16 C21 120.74(18) . . ?
C8 C9 C15 121.86(19) . . ?
C10 C9 C8 119.07(18) . . ?
C10 C9 C15 119.06(19) . . ?
N1 C6 C7 113.21(16) . . ?
N1 C6 C5 120.71(19) . . ?
C5 C6 C7 126.08(18) . . ?
Ti1 C23 H23A 111.9 . . ?
Ti1 C23 H23B 111.9 . . ?
C21 C23 Ti1 99.18(12) . . ?
C21 C23 H23A 111.9 . . ?
C21 C23 H23B 111.9 . . ?
H23A C23 H23B 109.6 . . ?
C8 C13 C14 121.39(18) . . ?
C12 C13 C8 119.08(19) . . ?
C12 C13 C14 119.44(18) . . ?
C26 C25 C24 121.11(18) . . ?
C26 C25 C30 117.31(18) . . ?
C30 C25 C24 121.58(18) . . ?
N1 C2 C1 113.49(16) . . ?
N1 C2 C3 120.72(19) . . ?
C3 C2 C1 125.78(18) . . ?
N3 C7 C6 106.27(15) . . ?
N3 C7 H7A 110.5 . . ?
N3 C7 H7B 110.5 . . ?
C6 C7 H7A 110.5 . . ?
C6 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
Ti1 C24 H24A 107.2 . . ?
Ti1 C24 H24B 107.2 . . ?
C25 C24 Ti1 120.33(13) . . ?
C25 C24 H24A 107.2 . . ?
C25 C24 H24B 107.2 . . ?
H24A C24 H24B 106.9 . . ?
C16 C17 C22 121.20(18) . . ?
C18 C17 C16 118.35(19) . . ?
C18 C17 C22 120.07(19) . . ?
N2 C1 C2 108.00(16) . . ?
N2 C1 H1A 110.1 . . ?
N2 C1 H1B 110.1 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H10 119.3 . . ?
C13 C12 H12 119.4 . . ?
C11 C12 C13 121.18(19) . . ?
C11 C12 H12 119.4 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.27(19) . . ?
C27 C26 H26 119.4 . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.57(19) . . ?
C4 C5 H5 120.7 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.64(19) . . ?
C4 C3 H3 120.7 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.4(2) . . ?
C29 C30 H30 119.3 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.7(2) . . ?
C19 C20 H20 119.7 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.3 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.61(19) . . ?
C19 C18 H18 119.2 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.37(19) . . ?
C3 C4 H4 119.8 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.4(2) . . ?
C28 C29 H29 119.8 . . ?
C20 C19 C18 119.86(19) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 C28 H28 120.5 . . ?
C29 C28 C27 119.0(2) . . ?
C27 C28 H28 120.5 . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?

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
Ti1 N1 C6 C7 -1.6(2) . . . . ?
Ti1 N1 C6 C5 179.13(15) . . . . ?
Ti1 N1 C2 C1 3.4(2) . . . . ?
Ti1 N1 C2 C3 -177.53(15) . . . . ?
Ti1 N3 C16 C21 28.7(2) . . . . ?
Ti1 N3 C16 C17 -144.86(17) . . . . ?
Ti1 N3 C7 C6 -14.0(2) . . . . ?
Ti1 N2 C8 C9 95.22(18) . . . . ?
Ti1 N2 C8 C13 -82.7(2) . . . . ?
Ti1 N2 C1 C2 -5.3(2) . . . . ?
N1 C6 C7 N3 8.3(2) . . . . ?
N1 C6 C5 C4 -2.0(3) . . . . ?
N1 C2 C1 N2 0.7(2) . . . . ?
N1 C2 C3 C4 -1.1(3) . . . . ?
N3 C16 C17 C18 176.14(19) . . . . ?
N3 C16 C17 C22 3.2(3) . . . . ?
N2 C8 C9 C10 -176.39(17) . . . . ?
N2 C8 C9 C15 3.3(3) . . . . ?
N2 C8 C13 C12 174.38(17) . . . . ?
N2 C8 C13 C14 -9.2(3) . . . . ?
C21 C16 C17 C18 3.0(3) . . . . ?
C21 C16 C17 C22 -169.93(19) . . . . ?
C21 C20 C19 C18 3.0(3) . . . . ?
C8 N2 C1 C2 163.50(16) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C8 C13 C12 C11 2.7(3) . . . . ?
C16 N3 C7 C6 154.21(18) . . . . ?
C16 C21 C23 Ti1 -29.8(2) . . . . ?
C16 C21 C20 C19 -3.0(3) . . . . ?
C16 C17 C18 C19 -3.1(3) . . . . ?
C9 C8 C13 C12 -3.5(3) . . . . ?
C9 C8 C13 C14 172.87(18) . . . . ?
C9 C10 C11 C12 -2.4(3) . . . . ?
C6 N1 C2 C1 -179.07(17) . . . . ?
C6 N1 C2 C3 0.0(3) . . . . ?
C6 C5 C4 C3 0.8(3) . . . . ?
C23 C21 C16 N3 3.5(3) . . . . ?
C23 C21 C16 C17 177.38(19) . . . . ?
C23 C21 C20 C19 179.8(2) . . . . ?
C13 C8 C9 C10 1.5(3) . . . . ?
C13 C8 C9 C15 -178.74(17) . . . . ?
C13 C12 C11 C10 0.3(3) . . . . ?
C25 C26 C27 C28 1.3(3) . . . . ?
C25 C30 C29 C28 0.4(3) . . . . ?
C2 N1 C6 C7 -179.09(17) . . . . ?
C2 N1 C6 C5 1.6(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C7 N3 C16 C21 -141.37(19) . . . . ?
C7 N3 C16 C17 45.1(3) . . . . ?
C7 C6 C5 C4 178.8(2) . . . . ?
C24 C25 C26 C27 179.7(2) . . . . ?
C24 C25 C30 C29 179.45(19) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C1 N2 C8 C9 -74.2(2) . . . . ?
C1 N2 C8 C13 107.9(2) . . . . ?
C1 C2 C3 C4 177.76(19) . . . . ?
C26 C25 C24 Ti1 91.9(2) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
C5 C6 C7 N3 -172.4(2) . . . . ?
C3 C2 C1 N2 -178.25(19) . . . . ?
C30 C25 C24 Ti1 -87.7(2) . . . . ?
C30 C25 C26 C27 -0.6(3) . . . . ?
C30 C29 C28 C27 0.2(3) . . . . ?
C20 C21 C16 N3 -173.86(18) . . . . ?
C20 C21 C16 C17 0.0(3) . . . . ?
C20 C21 C23 Ti1 147.41(18) . . . . ?
C15 C9 C10 C11 -178.28(18) . . . . ?
C29 C28 C27 C26 -1.0(3) . . . . ?
C14 C13 C12 C11 -173.82(19) . . . . ?
C22 C17 C18 C19 169.9(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.638
_oxdiff_exptl_absorpt_empirical_full_min 0.662
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gahi001_ap
_database_code_depnum_ccdc_archive 'CCDC 2356668'
loop_
_audit_author_name
_audit_author_address
'Gabriele Hierlmeier'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2023-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H55 N3 Ti'
_chemical_formula_sum            'C45 H55 N3 Ti'
_chemical_formula_weight         685.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C45 H55 N3 Ti'
_chemical_oxdiff_usercomment     PF012
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'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.13950(10)
_cell_length_b                   12.81710(10)
_cell_length_c                   16.65920(10)
_cell_angle_alpha                71.4210(10)
_cell_angle_beta                 85.3130(10)
_cell_angle_gamma                66.8060(10)
_cell_volume                     1883.94(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21159
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      73.8920
_cell_measurement_theta_min      2.7930
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0410
0 0 -1 0.0338
0 1 -1 0.0481
-1 -1 -1 0.0534
1 1 1 0.0705
0 1 0 0.0467
0 -1 0 0.0243
0 1 1 0.0315
0 -1 -1 0.0010
1 0 1 0.0658
-1 0 -1 0.0592
-1 1 1 0.0582
2 1 1 0.0702
-2 -1 -1 0.0607

_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.033
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0009 -0.0032 0.9984 -0.0333 0.0672 -0.0626
0.0009 0.0032 -0.9984 0.0333 -0.0672 0.0626
0.0011 1.0038 -0.9976 -0.0737 -0.1409 0.1081
-1.0005 -1.0008 -0.9984 0.0642 0.0771 0.1459
1.0005 1.0008 0.9984 -0.0642 -0.0771 -0.1459
0.0002 1.0005 0.0008 -0.1070 -0.0737 0.0456
-0.0002 -1.0005 -0.0008 0.1070 0.0737 -0.0456
-0.0007 0.9973 0.9993 -0.1403 -0.0065 -0.0170
0.0007 -0.9973 -0.9993 0.1403 0.0065 0.0170
1.0003 0.0003 0.9976 0.0428 -0.0034 -0.1915
-1.0003 -0.0003 -0.9976 -0.0428 0.0034 0.1915
-1.0020 0.9937 1.0001 -0.2164 0.0641 0.1119
2.0017 1.0044 0.9976 0.0119 -0.1477 -0.2749
-2.0017 -1.0044 -0.9976 -0.0119 0.1477 0.2749

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34556
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.581
_diffrn_reflns_theta_min         2.802
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  87.00   0.50    0.25    --   58.75-126.00-180.00  134
  2  ω     29.00  79.00   0.50    0.25    --   71.46 -95.00-120.00  100
  3  ω     16.00  66.00   0.50    0.25    --   58.75 -95.00  30.00  100
  4  ω     31.00  93.00   0.50    0.25    --   76.32-112.00 120.00  124
  5  ω     31.00  93.00   0.50    0.25    --   76.32-112.00  30.00  124
  6  ω     34.00  84.00   0.50    0.25    --   76.32 -95.00 -30.00  100
  7  ω     42.00  92.00   0.50    0.25    --   84.34 -95.00 -60.00  100
  8  ω     42.00  92.00   0.50    0.25    --   84.34 -95.00-120.00  100
  9  ω     42.00  92.00   0.50    0.25    --   84.34 -95.00-180.00  100
 10  ω     42.00  92.00   0.50    0.25    --   84.34 -95.00-150.00  100
 11  ω     42.00  92.00   0.50    0.25    --   84.34 -95.00 -90.00  100
 12  ω     42.00  92.00   0.50    0.25    --   84.34 -95.00   0.00  100
 13  ω     42.00  92.00   0.50    0.25    --   84.34 -95.00  60.00  100
 14  ω     42.00  92.00   0.50    0.25    --   84.34 -95.00  90.00  100
 15  ω     42.00  92.00   0.50    0.25    --   84.34 -95.00 150.00  100
 16  ω     42.00  92.00   0.50    0.25    --   84.34 -95.00 120.00  100
 17  ω    -82.00 -35.00   0.50    0.25    --  -30.00 -26.00-134.07   94
 18  ω   -102.00 -51.00   0.50    0.25    --  -50.00 -24.00-172.79  102
 19  ω    -94.00 -47.00   0.50    0.25    --  -42.00 -26.00  36.67   94
 20  ω   -102.00 -54.00   0.50    0.25    --  -50.00 -25.00 122.78   96
 21  ω    -98.00 -50.00   0.50    0.25    --  -46.00 -25.00  72.69   96
 22  ω   -132.00 -85.00   0.50    0.25    --  -79.50 -26.00 -29.90   94
 23  ω   -106.00 -58.00   0.50    0.25    --  -54.00 -25.00 -40.42   96
 24  ω   -122.00 -68.00   0.50    0.25    --  -70.00 -23.00   5.07  108
 25  ω   -132.00 -85.00   0.50    0.25    --  -79.50 -26.00  83.06   94
 26  ω   -132.00 -85.00   0.50    0.25    --  -79.50 -26.00 116.38   94
 27  ω   -132.00 -85.00   0.50    0.25    --  -79.50 -26.00 173.88   94
 28  ω   -131.00 -73.00   0.50    0.25    --  -79.50 -22.00  36.59  116
 29  ω   -114.00 -50.00   0.50    0.25    --  -62.00 -21.00 -90.14  128
 30  ω   -122.00 -68.00   0.50    0.25    --  -70.00 -23.00-121.16  108
 31  ω   -131.00 -73.00   0.50    0.25    --  -79.50 -22.00-161.62  116
 32  ω   -131.00 -65.00   0.50    0.25    --  -79.50 -19.00-100.99  132
 33  ω   -113.00 -49.00   0.50    0.25    --  -62.00 -20.00 130.00  128
 34  ω   -102.00 -32.00   0.50    0.25    --  -79.50 129.00 127.55  140
 35  ω    -98.00 -22.00   0.50    0.25    --  -69.85 126.00 150.00  152
 36  ω    -98.00 -22.00   0.50    0.25    --  -69.85 126.00  30.00  152
 37  ω    -98.00 -22.00   0.50    0.25    --  -69.85 126.00 -90.00  152
 38  ω    -92.00 -31.00   0.50    0.25    --  -76.37 112.00-120.00  122
 39  ω    -98.00 -22.00   0.50    0.25    --  -69.85 126.00-150.00  152
 40  ω    -92.00 -31.00   0.50    0.25    --  -76.37 112.00   0.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0763333000
_diffrn_orient_matrix_UB_12      -0.1069360000
_diffrn_orient_matrix_UB_13      -0.0335981000
_diffrn_orient_matrix_UB_21      -0.0701906000
_diffrn_orient_matrix_UB_22      -0.0737321000
_diffrn_orient_matrix_UB_23      0.0670025000
_diffrn_orient_matrix_UB_31      -0.1289905000
_diffrn_orient_matrix_UB_32      0.0456124000
_diffrn_orient_matrix_UB_33      -0.0626398000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7029
_reflns_number_total             7378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.094
_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)+(0.0472P)²+0.7273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0949
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C43(H43), C28(H28), C31(H31), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C1(H1A,H1B), C21(H21A,H21B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C25(H25), C24(H24), C38(H38), C26(H26), C4(H4), C36(H36),
 C18(H18), C10(H10), C8(H8), C14(H14), C37(H37), C11(H11), C13(H13), C5(H5),
 C7(H7), C12(H12), C6(H6)
2.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C32(H32A,H32B,H32C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C45(H45A,H45B,H45C), C42(H42A,H42B,H42C), C33(H33A,H33B,H33C), C41(H41A,
 H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.61896(2) 0.28226(2) 0.25329(2) 0.01870(8) Uani 1 1 d . . . . .
N2 N 0.56342(12) 0.40281(10) 0.31589(7) 0.0199(2) Uani 1 1 d . . . . .
N1 N 0.40801(12) 0.29962(10) 0.29704(7) 0.0193(2) Uani 1 1 d . . . . .
N3 N 0.59638(12) 0.13632(11) 0.25019(8) 0.0228(2) Uani 1 1 d . . . . .
C16 C 0.33010(14) 0.39080(12) 0.32613(8) 0.0209(3) Uani 1 1 d . . . . .
C20 C 0.34995(15) 0.22787(13) 0.28472(9) 0.0218(3) Uani 1 1 d . . . . .
C15 C 0.41480(15) 0.45734(13) 0.33827(9) 0.0233(3) Uani 1 1 d . . . . .
H15A H 0.371313 0.541753 0.302120 0.028 Uiso 1 1 calc R U . . .
H15B H 0.413070 0.455806 0.398128 0.028 Uiso 1 1 calc R U . . .
C22 C 0.65400(14) 0.44112(12) 0.35211(9) 0.0211(3) Uani 1 1 d . . . . .
C34 C 0.70950(15) 0.02295(12) 0.25315(9) 0.0230(3) Uani 1 1 d . . . . .
C27 C 0.70537(15) 0.38233(12) 0.43774(9) 0.0237(3) Uani 1 1 d . . . . .
C17 C 0.18648(15) 0.41503(13) 0.34265(9) 0.0253(3) Uani 1 1 d . . . . .
H17 H 0.131447 0.479954 0.363032 0.030 Uiso 1 1 calc R U . . .
C9 C 0.43332(16) 0.44356(13) 0.10251(9) 0.0253(3) Uani 1 1 d . . . . .
C3 C 0.95307(15) 0.16538(13) 0.23139(9) 0.0243(3) Uani 1 1 d . . . . .
C23 C 0.68745(15) 0.53976(13) 0.30466(9) 0.0234(3) Uani 1 1 d . . . . .
C19 C 0.20701(15) 0.24717(13) 0.29976(9) 0.0251(3) Uani 1 1 d . . . . .
H19 H 0.166314 0.196470 0.290448 0.030 Uiso 1 1 calc R U . . .
C1 C 0.84126(15) 0.22545(14) 0.28284(10) 0.0263(3) Uani 1 1 d . . . . .
H1A H 0.857044 0.296886 0.282906 0.032 Uiso 1 1 calc R U . . .
H1B H 0.860712 0.170847 0.341867 0.032 Uiso 1 1 calc R U . . .
C39 C 0.76383(15) -0.00228(13) 0.17775(9) 0.0249(3) Uani 1 1 d . . . . .
C35 C 0.76253(16) -0.06569(13) 0.33228(10) 0.0265(3) Uani 1 1 d . . . . .
C25 C 0.82133(16) 0.51944(14) 0.42647(11) 0.0301(3) Uani 1 1 d . . . . .
H25 H 0.877456 0.546113 0.451763 0.036 Uiso 1 1 calc R U . . .
C24 C 0.77070(16) 0.57724(14) 0.34299(10) 0.0283(3) Uani 1 1 d . . . . .
H24 H 0.792864 0.643729 0.311006 0.034 Uiso 1 1 calc R U . . .
C38 C 0.87623(17) -0.11142(14) 0.18298(10) 0.0296(3) Uani 1 1 d . . . . .
H38 H 0.914674 -0.127742 0.132318 0.036 Uiso 1 1 calc R U . . .
C26 C 0.78949(16) 0.42227(14) 0.47293(10) 0.0285(3) Uani 1 1 d . . . . .
H26 H 0.825702 0.381821 0.530078 0.034 Uiso 1 1 calc R U . . .
C4 C 0.98298(17) 0.22617(14) 0.15071(10) 0.0296(3) Uani 1 1 d . . . . .
H4 H 0.925795 0.308599 0.125690 0.035 Uiso 1 1 calc R U . . .
C21 C 0.45437(16) 0.12962(14) 0.25439(10) 0.0274(3) Uani 1 1 d . . . . .
H21A H 0.460410 0.051290 0.293729 0.033 Uiso 1 1 calc R U . . .
H21B H 0.421667 0.137512 0.197566 0.033 Uiso 1 1 calc R U . . .
C36 C 0.87421(18) -0.17361(14) 0.33396(10) 0.0311(3) Uani 1 1 d . . . . .
H36 H 0.911110 -0.233159 0.386992 0.037 Uiso 1 1 calc R U . . .
C43 C 0.69505(17) 0.08295(14) 0.09193(10) 0.0287(3) Uani 1 1 d . . . . .
H43 H 0.632568 0.161528 0.099734 0.034 Uiso 1 1 calc R U . . .
C28 C 0.63219(17) 0.60908(14) 0.21345(10) 0.0282(3) Uani 1 1 d . . . . .
H28 H 0.580753 0.567122 0.195470 0.034 Uiso 1 1 calc R U . . .
C2 C 0.59111(16) 0.38866(13) 0.12282(9) 0.0252(3) Uani 1 1 d . . . . .
H2A H 0.629644 0.451283 0.113818 0.030 Uiso 1 1 calc R U . . .
H2B H 0.641408 0.338383 0.086522 0.030 Uiso 1 1 calc R U . . .
C31 C 0.66849(18) 0.27929(13) 0.49444(10) 0.0296(3) Uani 1 1 d . . . . .
H31 H 0.614505 0.257411 0.459250 0.036 Uiso 1 1 calc R U . . .
C18 C 0.12485(15) 0.34243(14) 0.32877(10) 0.0268(3) Uani 1 1 d . . . . .
H18 H 0.026438 0.357965 0.339134 0.032 Uiso 1 1 calc R U . . .
C10 C 0.34649(17) 0.55329(14) 0.11383(10) 0.0319(3) Uani 1 1 d . . . . .
H10 H 0.390049 0.597089 0.130522 0.038 Uiso 1 1 calc R U . . .
C8 C 1.03801(17) 0.04370(14) 0.26387(11) 0.0318(3) Uani 1 1 d . . . . .
H8 H 1.018279 -0.000933 0.317581 0.038 Uiso 1 1 calc R U . . .
C14 C 0.36417(18) 0.38442(15) 0.07541(10) 0.0335(4) Uani 1 1 d . . . . .
H14 H 0.420048 0.310911 0.065280 0.040 Uiso 1 1 calc R U . . .
C40 C 0.6989(2) -0.04830(15) 0.41529(10) 0.0345(4) Uani 1 1 d . . . . .
H40 H 0.631240 0.037089 0.403273 0.041 Uiso 1 1 calc R U . . .
C37 C 0.93263(17) -0.19606(14) 0.26017(11) 0.0322(3) Uani 1 1 d . . . . .
H37 H 1.010834 -0.269105 0.262716 0.039 Uiso 1 1 calc R U . . .
C11 C 0.19794(19) 0.59983(16) 0.10123(11) 0.0393(4) Uani 1 1 d . . . . .
H11 H 0.141402 0.674289 0.109810 0.047 Uiso 1 1 calc R U . . .
C13 C 0.21563(19) 0.43075(17) 0.06298(11) 0.0391(4) Uani 1 1 d . . . . .
H13 H 0.171369 0.388237 0.045239 0.047 Uiso 1 1 calc R U . . .
C44 C 0.59831(19) 0.03700(17) 0.05922(11) 0.0357(4) Uani 1 1 d . . . . .
H44A H 0.657294 -0.038869 0.049183 0.054 Uiso 1 1 calc R U . . .
H44B H 0.547526 0.095794 0.006084 0.054 Uiso 1 1 calc R U . . .
H44C H 0.528301 0.024713 0.101498 0.054 Uiso 1 1 calc R U . . .
C5 C 1.09524(18) 0.16786(17) 0.10642(11) 0.0362(4) Uani 1 1 d . . . . .
H5 H 1.113698 0.210781 0.051697 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5741(2) 0.31499(16) 0.56531(11) 0.0373(4) Uani 1 1 d . . . . .
H32A H 0.627142 0.333786 0.601601 0.056 Uiso 1 1 calc R U . . .
H32B H 0.547801 0.248711 0.599249 0.056 Uiso 1 1 calc R U . . .
H32C H 0.486882 0.385381 0.540556 0.056 Uiso 1 1 calc R U . . .
C7 C 1.15006(18) -0.01379(15) 0.22013(12) 0.0374(4) Uani 1 1 d . . . . .
H7 H 1.206894 -0.096468 0.244378 0.045 Uiso 1 1 calc R U . . .
C12 C 0.13202(18) 0.53809(17) 0.07623(11) 0.0399(4) Uani 1 1 d . . . . .
H12 H 0.030429 0.569276 0.068300 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5244(2) 0.73604(15) 0.20493(11) 0.0422(4) Uani 1 1 d . . . . .
H29A H 0.445556 0.732622 0.242432 0.063 Uiso 1 1 calc R U . . .
H29B H 0.486103 0.776758 0.146106 0.063 Uiso 1 1 calc R U . . .
H29C H 0.572616 0.780069 0.220802 0.063 Uiso 1 1 calc R U . . .
C30 C 0.7548(2) 0.61171(19) 0.15414(12) 0.0438(4) Uani 1 1 d . . . . .
H30A H 0.804963 0.655188 0.168893 0.066 Uiso 1 1 calc R U . . .
H30B H 0.715807 0.651890 0.095420 0.066 Uiso 1 1 calc R U . . .
H30C H 0.822308 0.529747 0.160075 0.066 Uiso 1 1 calc R U . . .
C45 C 0.8036(2) 0.10462(17) 0.02606(11) 0.0384(4) Uani 1 1 d . . . . .
H45A H 0.866276 0.132069 0.048207 0.058 Uiso 1 1 calc R U . . .
H45B H 0.752305 0.165616 -0.026230 0.058 Uiso 1 1 calc R U . . .
H45C H 0.861835 0.030060 0.014015 0.058 Uiso 1 1 calc R U . . .
C42 C 0.6136(2) -0.12730(17) 0.45266(12) 0.0433(4) Uani 1 1 d . . . . .
H42A H 0.677312 -0.211445 0.463217 0.065 Uiso 1 1 calc R U . . .
H42B H 0.534785 -0.106100 0.412497 0.065 Uiso 1 1 calc R U . . .
H42C H 0.574241 -0.114730 0.506101 0.065 Uiso 1 1 calc R U . . .
C33 C 0.8040(2) 0.16983(15) 0.53408(11) 0.0437(4) Uani 1 1 d . . . . .
H33A H 0.866882 0.147788 0.489195 0.066 Uiso 1 1 calc R U . . .
H33B H 0.777462 0.103050 0.566603 0.066 Uiso 1 1 calc R U . . .
H33C H 0.854549 0.188393 0.571875 0.066 Uiso 1 1 calc R U . . .
C6 C 1.17961(18) 0.04837(17) 0.14150(12) 0.0378(4) Uani 1 1 d . . . . .
H6 H 1.257427 0.009196 0.111770 0.045 Uiso 1 1 calc R U . . .
C41 C 0.8139(2) -0.07470(19) 0.48064(11) 0.0476(5) Uani 1 1 d . . . . .
H41A H 0.768152 -0.056727 0.531437 0.071 Uiso 1 1 calc R U . . .
H41B H 0.869222 -0.025074 0.456729 0.071 Uiso 1 1 calc R U . . .
H41C H 0.878391 -0.159267 0.495789 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 2.0093(12) . ?
Ti1 N1 2.1516(11) . ?
Ti1 N3 1.9886(12) . ?
Ti1 C1 2.1245(14) . ?
Ti1 C2 2.1382(14) . ?
N2 C15 1.4639(17) . ?
N2 C22 1.4435(17) . ?
N1 C16 1.3401(18) . ?
N1 C20 1.3420(18) . ?
N3 C34 1.4422(18) . ?
N3 C21 1.4706(18) . ?
C16 C15 1.4903(19) . ?
C16 C17 1.3875(19) . ?
C20 C19 1.386(2) . ?
C20 C21 1.493(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C22 C27 1.415(2) . ?
C22 C23 1.413(2) . ?
C34 C39 1.411(2) . ?
C34 C35 1.414(2) . ?
C27 C26 1.396(2) . ?
C27 C31 1.521(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(2) . ?
C9 C2 1.490(2) . ?
C9 C10 1.398(2) . ?
C9 C14 1.399(2) . ?
C3 C1 1.479(2) . ?
C3 C4 1.399(2) . ?
C3 C8 1.395(2) . ?
C23 C24 1.398(2) . ?
C23 C28 1.516(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C39 C38 1.395(2) . ?
C39 C43 1.514(2) . ?
C35 C36 1.394(2) . ?
C35 C40 1.522(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.381(2) . ?
C25 C26 1.384(2) . ?
C24 H24 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.378(2) . ?
C26 H26 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.394(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C36 H36 0.9500 . ?
C36 C37 1.385(2) . ?
C43 H43 1.0000 . ?
C43 C44 1.534(2) . ?
C43 C45 1.531(2) . ?
C28 H28 1.0000 . ?
C28 C29 1.530(2) . ?
C28 C30 1.528(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C31 H31 1.0000 . ?
C31 C32 1.528(2) . ?
C31 C33 1.527(2) . ?
C18 H18 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.390(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.383(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(2) . ?
C40 H40 1.0000 . ?
C40 C42 1.537(2) . ?
C40 C41 1.524(3) . ?
C37 H37 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.380(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.378(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.378(3) . ?
C12 H12 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C6 H6 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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
N2 Ti1 N1 74.24(4) . . ?
N2 Ti1 C1 92.39(5) . . ?
N2 Ti1 C2 103.67(5) . . ?
N3 Ti1 N2 143.30(5) . . ?
N3 Ti1 N1 74.43(5) . . ?
N3 Ti1 C1 104.73(5) . . ?
N3 Ti1 C2 103.25(6) . . ?
C1 Ti1 N1 148.55(5) . . ?
C1 Ti1 C2 104.03(6) . . ?
C2 Ti1 N1 106.74(5) . . ?
C15 N2 Ti1 121.02(9) . . ?
C22 N2 Ti1 129.16(9) . . ?
C22 N2 C15 109.58(11) . . ?
C16 N1 Ti1 119.58(9) . . ?
C16 N1 C20 120.86(12) . . ?
C20 N1 Ti1 119.02(9) . . ?
C34 N3 Ti1 127.04(9) . . ?
C34 N3 C21 111.32(11) . . ?
C21 N3 Ti1 121.31(9) . . ?
N1 C16 C15 112.80(12) . . ?
N1 C16 C17 120.89(13) . . ?
C17 C16 C15 126.30(13) . . ?
N1 C20 C19 121.23(13) . . ?
N1 C20 C21 113.03(12) . . ?
C19 C20 C21 125.74(13) . . ?
N2 C15 C16 109.97(11) . . ?
N2 C15 H15A 109.7 . . ?
N2 C15 H15B 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C27 C22 N2 119.59(12) . . ?
C23 C22 N2 121.16(12) . . ?
C23 C22 C27 119.19(13) . . ?
C39 C34 N3 120.71(13) . . ?
C39 C34 C35 119.56(13) . . ?
C35 C34 N3 119.67(13) . . ?
C22 C27 C31 122.55(13) . . ?
C26 C27 C22 119.17(14) . . ?
C26 C27 C31 118.25(13) . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.64(14) . . ?
C18 C17 H17 120.7 . . ?
C10 C9 C2 121.70(14) . . ?
C10 C9 C14 116.91(14) . . ?
C14 C9 C2 121.31(14) . . ?
C4 C3 C1 122.87(14) . . ?
C8 C3 C1 120.22(14) . . ?
C8 C3 C4 116.87(14) . . ?
C22 C23 C28 121.92(13) . . ?
C24 C23 C22 119.51(14) . . ?
C24 C23 C28 118.55(13) . . ?
C20 C19 H19 120.8 . . ?
C20 C19 C18 118.33(13) . . ?
C18 C19 H19 120.8 . . ?
Ti1 C1 H1A 106.9 . . ?
Ti1 C1 H1B 106.9 . . ?
C3 C1 Ti1 121.71(10) . . ?
C3 C1 H1A 106.9 . . ?
C3 C1 H1B 106.9 . . ?
H1A C1 H1B 106.7 . . ?
C34 C39 C43 121.04(13) . . ?
C38 C39 C34 119.19(14) . . ?
C38 C39 C43 119.61(13) . . ?
C34 C35 C40 122.10(14) . . ?
C36 C35 C34 118.82(14) . . ?
C36 C35 C40 119.06(14) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.35(14) . . ?
C26 C25 H25 120.3 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.24(14) . . ?
C25 C24 H24 119.4 . . ?
C39 C38 H38 119.3 . . ?
C37 C38 C39 121.33(15) . . ?
C37 C38 H38 119.3 . . ?
C27 C26 H26 119.2 . . ?
C25 C26 C27 121.51(14) . . ?
C25 C26 H26 119.2 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.13(15) . . ?
C5 C4 H4 119.4 . . ?
N3 C21 C20 109.20(11) . . ?
N3 C21 H21A 109.8 . . ?
N3 C21 H21B 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.57(15) . . ?
C37 C36 H36 119.2 . . ?
C39 C43 H43 107.7 . . ?
C39 C43 C44 109.73(13) . . ?
C39 C43 C45 113.60(13) . . ?
C44 C43 H43 107.7 . . ?
C45 C43 H43 107.7 . . ?
C45 C43 C44 110.22(13) . . ?
C23 C28 H28 107.7 . . ?
C23 C28 C29 111.40(13) . . ?
C23 C28 C30 111.72(14) . . ?
C29 C28 H28 107.7 . . ?
C30 C28 H28 107.6 . . ?
C30 C28 C29 110.57(14) . . ?
Ti1 C2 H2A 110.6 . . ?
Ti1 C2 H2B 110.6 . . ?
C9 C2 Ti1 105.79(9) . . ?
C9 C2 H2A 110.6 . . ?
C9 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
C27 C31 H31 108.6 . . ?
C27 C31 C32 110.93(12) . . ?
C27 C31 C33 111.23(14) . . ?
C32 C31 H31 108.6 . . ?
C33 C31 H31 108.6 . . ?
C33 C31 C32 108.78(14) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.02(13) . . ?
C19 C18 H18 120.0 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.58(16) . . ?
C11 C10 H10 119.2 . . ?
C3 C8 H8 119.1 . . ?
C7 C8 C3 121.89(16) . . ?
C7 C8 H8 119.1 . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.53(16) . . ?
C13 C14 H14 119.2 . . ?
C35 C40 H40 108.1 . . ?
C35 C40 C42 111.10(14) . . ?
C35 C40 C41 112.01(15) . . ?
C42 C40 H40 108.1 . . ?
C41 C40 H40 108.1 . . ?
C41 C40 C42 109.31(15) . . ?
C38 C37 C36 119.37(14) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.28(17) . . ?
C12 C11 H11 119.9 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.44(17) . . ?
C12 C13 H13 119.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.43(16) . . ?
C6 C5 H5 119.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.27(16) . . ?
C6 C7 H7 119.9 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.23(16) . . ?
C13 C12 H12 120.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C5 C6 C7 119.37(16) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

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
Ti1 N2 C15 C16 12.83(15) . . . . ?
Ti1 N2 C22 C27 -91.74(15) . . . . ?
Ti1 N2 C22 C23 91.00(15) . . . . ?
Ti1 N1 C16 C15 -10.42(15) . . . . ?
Ti1 N1 C16 C17 170.15(10) . . . . ?
Ti1 N1 C20 C19 -170.05(10) . . . . ?
Ti1 N1 C20 C21 10.03(15) . . . . ?
Ti1 N3 C34 C39 -92.35(15) . . . . ?
Ti1 N3 C34 C35 90.24(15) . . . . ?
Ti1 N3 C21 C20 -15.67(16) . . . . ?
N2 C22 C27 C26 -178.16(12) . . . . ?
N2 C22 C27 C31 -0.3(2) . . . . ?
N2 C22 C23 C24 177.40(12) . . . . ?
N2 C22 C23 C28 -0.9(2) . . . . ?
N1 C16 C15 N2 -0.86(16) . . . . ?
N1 C16 C17 C18 0.3(2) . . . . ?
N1 C20 C19 C18 -0.5(2) . . . . ?
N1 C20 C21 N3 2.58(17) . . . . ?
N3 C34 C39 C38 178.07(13) . . . . ?
N3 C34 C39 C43 -6.5(2) . . . . ?
N3 C34 C35 C36 -178.49(13) . . . . ?
N3 C34 C35 C40 3.2(2) . . . . ?
C16 N1 C20 C19 1.5(2) . . . . ?
C16 N1 C20 C21 -178.44(12) . . . . ?
C16 C17 C18 C19 0.6(2) . . . . ?
C20 N1 C16 C15 178.10(12) . . . . ?
C20 N1 C16 C17 -1.3(2) . . . . ?
C20 C19 C18 C17 -0.5(2) . . . . ?
C15 N2 C22 C27 82.48(15) . . . . ?
C15 N2 C22 C23 -94.78(15) . . . . ?
C15 C16 C17 C18 -179.07(14) . . . . ?
C22 N2 C15 C16 -161.95(11) . . . . ?
C22 C27 C26 C25 1.3(2) . . . . ?
C22 C27 C31 C32 -113.07(16) . . . . ?
C22 C27 C31 C33 125.70(15) . . . . ?
C22 C23 C24 C25 0.2(2) . . . . ?
C22 C23 C28 C29 112.56(16) . . . . ?
C22 C23 C28 C30 -123.23(15) . . . . ?
C34 N3 C21 C20 158.10(12) . . . . ?
C34 C39 C38 C37 1.7(2) . . . . ?
C34 C39 C43 C44 -100.66(16) . . . . ?
C34 C39 C43 C45 135.46(15) . . . . ?
C34 C35 C36 C37 -0.8(2) . . . . ?
C34 C35 C40 C42 108.56(17) . . . . ?
C34 C35 C40 C41 -128.87(16) . . . . ?
C27 C22 C23 C24 0.1(2) . . . . ?
C27 C22 C23 C28 -178.15(13) . . . . ?
C17 C16 C15 N2 178.53(13) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C9 C14 C13 C12 0.8(3) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C3 C8 C7 C6 -1.0(3) . . . . ?
C23 C22 C27 C26 -0.8(2) . . . . ?
C23 C22 C27 C31 177.05(13) . . . . ?
C19 C20 C21 N3 -177.33(13) . . . . ?
C1 C3 C4 C5 175.92(14) . . . . ?
C1 C3 C8 C7 -175.45(15) . . . . ?
C39 C34 C35 C36 4.1(2) . . . . ?
C39 C34 C35 C40 -174.24(13) . . . . ?
C39 C38 C37 C36 1.7(2) . . . . ?
C35 C34 C39 C38 -4.5(2) . . . . ?
C35 C34 C39 C43 170.93(13) . . . . ?
C35 C36 C37 C38 -2.1(2) . . . . ?
C24 C23 C28 C29 -65.74(18) . . . . ?
C24 C23 C28 C30 58.47(18) . . . . ?
C24 C25 C26 C27 -1.0(2) . . . . ?
C38 C39 C43 C44 74.76(18) . . . . ?
C38 C39 C43 C45 -49.11(19) . . . . ?
C26 C27 C31 C32 64.84(18) . . . . ?
C26 C27 C31 C33 -56.39(18) . . . . ?
C26 C25 C24 C23 0.3(2) . . . . ?
C4 C3 C1 Ti1 73.87(18) . . . . ?
C4 C3 C8 C7 2.3(2) . . . . ?
C4 C5 C6 C7 1.4(3) . . . . ?
C21 N3 C34 C39 94.32(15) . . . . ?
C21 N3 C34 C35 -83.09(16) . . . . ?
C21 C20 C19 C18 179.36(14) . . . . ?
C36 C35 C40 C42 -69.7(2) . . . . ?
C36 C35 C40 C41 52.82(19) . . . . ?
C43 C39 C38 C37 -173.85(14) . . . . ?
C28 C23 C24 C25 178.50(14) . . . . ?
C2 C9 C10 C11 -174.84(15) . . . . ?
C2 C9 C14 C13 174.71(15) . . . . ?
C31 C27 C26 C25 -176.69(14) . . . . ?
C10 C9 C2 Ti1 89.06(14) . . . . ?
C10 C9 C14 C13 -2.0(2) . . . . ?
C10 C11 C12 C13 -0.8(3) . . . . ?
C8 C3 C1 Ti1 -108.50(15) . . . . ?
C8 C3 C4 C5 -1.8(2) . . . . ?
C8 C7 C6 C5 -0.9(3) . . . . ?
C14 C9 C2 Ti1 -87.52(15) . . . . ?
C14 C9 C10 C11 1.9(2) . . . . ?
C14 C13 C12 C11 0.7(3) . . . . ?
C40 C35 C36 C37 177.59(15) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.811
_oxdiff_exptl_absorpt_empirical_full_min 0.776
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gahi007_ap
_database_code_depnum_ccdc_archive 'CCDC 2356667'
loop_
_audit_author_name
_audit_author_address
'Gabriele Hierlmeier'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H53 N3 Ti'
_chemical_formula_sum            'C39 H53 N3 Ti'
_chemical_formula_weight         611.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         C39H53N3Ti
_chemical_oxdiff_usercomment     n-hexane
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'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0602(2)
_cell_length_b                   12.0620(2)
_cell_length_c                   14.3315(3)
_cell_angle_alpha                77.339(2)
_cell_angle_beta                 77.207(2)
_cell_angle_gamma                70.6190(10)
_cell_volume                     1736.62(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29914
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      73.0610
_cell_measurement_theta_min      3.1920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.299
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 6 -2 0.0551
7 0 0 0.0439
-6 2 -1 0.0597
0 0 -9 0.0275
3 8 4 0.0607
1 3 9 0.0380
-3 -6 3 0.1390
-1 -2 8 0.0759
-3 -8 -3 0.1549
-2 3 7 0.0378
-3 -1 7 0.0736

_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.091
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.3508 5.7674 -2.0723 0.1576 0.6873 0.7091
6.6592 -0.0517 -0.0816 -0.2282 -0.9535 0.1968
-6.1057 1.6546 -0.5126 0.2308 0.9723 0.0372
0.1593 0.0325 -8.9143 0.8113 -0.2892 0.5081
3.2124 7.6733 3.5395 -0.5932 0.2024 0.7792
1.0584 2.8330 9.1267 -0.9317 0.3287 -0.1544
-2.7725 -6.3817 3.2301 -0.0694 0.0322 -0.9971
-1.0277 -2.1058 7.9799 -0.6531 0.2352 -0.7198
-3.2540 -7.7429 -2.8093 0.5291 -0.1795 -0.8294
-2.1267 3.2826 7.1811 -0.6491 0.7555 -0.0884
-3.1626 -0.7058 7.2017 -0.5340 0.6163 -0.5789

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41332
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.971
_diffrn_reflns_theta_min         3.203
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00 -10.00   0.50    0.10    --  -14.00 121.00-178.49   52
  2  ω    -97.00 -36.00   0.50    0.40    --  -79.50 115.00 -83.14  122
  3  ω    -85.00 -17.00   0.50    0.10    --  -61.62 125.00 -60.00  136
  4  ω   -106.00 -35.00   0.50    0.40    --  -79.50 136.00 -31.64  142
  5  ω    -97.00 -36.00   0.50    0.40    --  -79.50 114.00   7.80  122
  6  ω    -97.00 -36.00   0.50    0.40    --  -79.50 114.00  56.29  122
  7  ω    -97.00 -36.00   0.50    0.40    --  -79.50 115.00 118.64  122
  8  ω    -97.00 -36.00   0.50    0.40    --  -79.50 114.00 171.89  122
  9  ω    -97.00 -36.00   0.50    0.40    --  -79.50 114.00  89.83  122
 10  ω    -97.00 -36.00   0.50    0.40    --  -79.50 114.00  56.29  122
 11  ω    -97.00 -36.00   0.50    0.40    --  -79.50 114.00  27.35  122
 12  ω    -97.00 -36.00   0.50    0.40    --  -79.50 114.00  27.35  122
 13  ω    -97.00 -36.00   0.50    0.40    --  -79.50 114.00 -61.46  122
 14  ω    -92.00 -33.00   0.50    0.40    --  -76.29 112.00-120.00  118
 15  ω    -97.00 -36.00   0.50    0.40    --  -79.50 114.00-158.58  122
 16  ω    -92.00 -33.00   0.50    0.40    --  -76.29 112.00-180.00  118
 17  ω    -92.00 -33.00   0.50    0.40    --  -76.29 112.00   0.00  118
 18  ω    -92.00 -33.00   0.50    0.40    --  -76.29 112.00 150.00  118
 19  ω     54.00  85.00   0.50    0.10    --   38.00  49.00 178.09   62
 20  ω     54.00  84.00   0.50    0.10    --   38.00  52.00 136.46   60
 21  ω     28.00  54.00   0.50    0.10    --   14.00  61.00  20.21   52
 22  ω     32.00  60.00   0.50    0.10    --   18.00  58.00-105.76   56
 23  ω     54.00 128.00   0.50    0.40    --   80.32  15.00 -60.00  148
 24  ω     54.00 128.00   0.50    0.40    --   80.32  15.00-120.00  148
 25  ω     54.00 128.00   0.50    0.40    --   80.32  15.00  30.00  148
 26  ω     41.00  92.00   0.50    0.40    --   83.50-103.00  11.76  102
 27  ω     43.00  90.00   0.50    0.40    --   83.50 -98.00 -41.64   94
 28  ω     40.00  86.00   0.50    0.40    --   80.32 -95.00-180.00   92
 29  ω     33.00  79.00   0.50    0.10    --   73.43 -95.00-180.00   92
 30  ω     40.00  86.00   0.50    0.40    --   80.32 -95.00 -90.00   92
 31  ω     43.00  89.00   0.50    0.40    --   83.50 -95.00  82.59   92
 32  ω    -54.00 -28.00   0.50    0.10    --  -14.00 -58.00 102.55   52
 33  ω    -54.00 -28.00   0.50    0.10    --  -14.00 -57.00  65.40   52
 34  ω    -98.00 -65.00   0.50    0.10    --  -50.00 -42.00 -48.98   66
 35  ω    -95.00 -60.00   0.50    0.10    --  -46.00 -38.00 -93.79   70
 36  ω   -124.00 -56.00   0.50    0.40    --  -76.29 -15.00 -30.00  136
 37  ω   -123.00 -93.00   0.50    0.40    --  -79.50 -61.00-170.45   60
 38  ω   -123.00 -93.00   0.50    0.40    --  -79.50 -63.00 -39.81   60
 39  ω   -119.00 -89.00   0.50    0.10    --  -74.00 -56.00-149.20   60
 40  ω   -119.00 -88.00   0.50    0.10    --  -74.00 -58.00 -27.25   62
 41  ω   -119.00 -89.00   0.50    0.10    --  -74.00 -56.00  17.37   60
 42  ω   -125.00 -94.00   0.50    0.40    --  -79.50 -56.00   6.13   62
 43  ω   -118.00 -88.00   0.50    0.10    --  -74.00 -59.00  63.14   60
 44  ω   -118.00 -88.00   0.50    0.10    --  -74.00 -60.00 167.97   60
 45  ω   -114.00 -85.00   0.50    0.10    --  -70.00 -59.00 109.30   58
 46  ω   -119.00 -89.00   0.50    0.10    --  -74.00 -55.00  33.39   60
 47  ω   -104.00 -74.00   0.50    0.10    --  -58.00 -51.00  59.19   60
 48  ω   -125.00 -94.00   0.50    0.40    --  -79.50 -53.00 123.34   62
 49  ω   -114.00 -82.00   0.50    0.10    --  -66.00 -46.00 121.45   64
 50  ω   -116.00 -85.00   0.50    0.10    --  -70.00 -54.00 -85.93   62
 51  ω   -122.00 -89.00   0.50    0.10    --  -74.00 -44.00-123.14   66
 52  ω   -126.00 -95.00   0.50    0.40    --  -79.50 -51.00-101.75   62
 53  ω   -125.00 -95.00   0.50    0.40    --  -79.50 -54.00-127.61   60
 54  ω   -119.00 -89.00   0.50    0.10    --  -74.00 -55.00-164.13   60
 55  ω   -110.00 -77.00   0.50    0.10    --  -62.00 -44.00-151.40   66
 56  ω   -124.00 -56.00   0.50    0.40    --  -76.29 -15.00   0.00  136
 57  ω   -102.00 -69.00   0.50    0.10    --  -54.00 -43.00  21.13   66
 58  ω   -123.00 -88.00   0.50    0.10    --  -74.00 -40.00  76.55   70
 59  ω   -128.00 -94.00   0.50    0.40    --  -79.50 -43.00 137.44   68
 60  ω   -125.00 -90.00   0.50    0.40    --  -79.50-126.00   2.82   70
 61  ω   -124.00 -91.00   0.50    0.40    --  -79.50-124.00 -17.22   66
 62  ω   -125.00 -90.00   0.50    0.40    --  -79.50-126.00 147.81   70
 63  ω   -125.00 -90.00   0.50    0.40    --  -79.50-126.00 165.41   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0355439000
_diffrn_orient_matrix_UB_12      -0.0201125000
_diffrn_orient_matrix_UB_13      -0.0917228000
_diffrn_orient_matrix_UB_21      -0.1422586000
_diffrn_orient_matrix_UB_22      0.0720206000
_diffrn_orient_matrix_UB_23      0.0301601000
_diffrn_orient_matrix_UB_31      0.0297657000
_diffrn_orient_matrix_UB_32      0.1149410000
_diffrn_orient_matrix_UB_33      -0.0560431000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6764
_reflns_number_total             6859
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.097
_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)+(0.0398P)²+0.6290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0805
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C34(H34), C37(H37), C25(H25), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C31(H31), C30(H30), C11(H11), C12(H12), C13(H13), C18(H18),
 C20(H20), C19(H19)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C26(H26A,H26B,H26C), C35(H35A,H35B,H35C), C27(H27A,H27B,H27C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C6(H6A,H6B,
 H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.68517(2) 0.75620(2) 0.71390(2) 0.01478(7) Uani 1 1 d . . . . .
N1 N 0.79529(9) 0.80700(9) 0.57309(7) 0.0168(2) Uani 1 1 d . . . . .
N2 N 0.79115(9) 0.60673(8) 0.66387(7) 0.0170(2) Uani 1 1 d . . . . .
N3 N 0.69018(9) 0.91986(8) 0.71062(7) 0.0169(2) Uani 1 1 d . . . . .
C10 C 0.85755(11) 0.72421(11) 0.51560(8) 0.0182(2) Uani 1 1 d . . . . .
C14 C 0.80374(11) 0.91827(10) 0.54716(8) 0.0179(2) Uani 1 1 d . . . . .
C16 C 0.82064(11) 0.48991(10) 0.71976(8) 0.0184(2) Uani 1 1 d . . . . .
C21 C 0.92658(12) 0.45154(11) 0.77122(9) 0.0206(2) Uani 1 1 d . . . . .
C28 C 0.64191(11) 0.98362(10) 0.79128(8) 0.0167(2) Uani 1 1 d . . . . .
C29 C 0.72221(11) 0.96340(10) 0.86162(8) 0.0180(2) Uani 1 1 d . . . . .
C4 C 0.63119(12) 0.68526(10) 0.85604(9) 0.0208(2) Uani 1 1 d . . . . .
C17 C 0.74719(12) 0.41318(11) 0.72219(9) 0.0216(2) Uani 1 1 d . . . . .
C33 C 0.51742(11) 1.06740(10) 0.79975(8) 0.0187(2) Uani 1 1 d . . . . .
C32 C 0.47792(12) 1.13361(11) 0.87564(9) 0.0214(2) Uani 1 1 d . . . . .
H32 H 0.394876 1.191362 0.881116 0.026 Uiso 1 1 calc R U . . .
C15 C 0.72885(12) 0.99568(10) 0.62219(8) 0.0190(2) Uani 1 1 d . . . . .
H15A H 0.783458 1.039124 0.635452 0.023 Uiso 1 1 calc R U . . .
H15B H 0.650962 1.054735 0.598588 0.023 Uiso 1 1 calc R U . . .
C34 C 0.85194(12) 0.86601(11) 0.85725(9) 0.0203(2) Uani 1 1 d . . . . .
H34 H 0.837966 0.796278 0.839028 0.024 Uiso 1 1 calc R U . . .
C31 C 0.55717(13) 1.11684(11) 0.94294(9) 0.0225(3) Uani 1 1 d . . . . .
H31 H 0.529194 1.163432 0.993596 0.027 Uiso 1 1 calc R U . . .
C3 C 0.50451(13) 0.69568(11) 0.85511(9) 0.0232(3) Uani 1 1 d . . . . .
C30 C 0.67776(12) 1.03155(11) 0.93603(9) 0.0213(2) Uani 1 1 d . . . . .
H30 H 0.731246 1.019349 0.983117 0.026 Uiso 1 1 calc R U . . .
C11 C 0.93192(12) 0.75096(11) 0.42736(9) 0.0215(2) Uani 1 1 d . . . . .
H11 H 0.974714 0.692464 0.386441 0.026 Uiso 1 1 calc R U . . .
C1 C 0.50821(12) 0.78211(11) 0.67913(9) 0.0219(2) Uani 1 1 d . . . . .
C37 C 0.42271(12) 1.08322(11) 0.73190(9) 0.0212(2) Uani 1 1 d . . . . .
H37 H 0.466639 1.027718 0.683686 0.025 Uiso 1 1 calc R U . . .
C12 C 0.94222(12) 0.86591(12) 0.40030(9) 0.0236(3) Uani 1 1 d . . . . .
H12 H 0.993773 0.886226 0.340578 0.028 Uiso 1 1 calc R U . . .
C13 C 0.87759(12) 0.95114(11) 0.46008(9) 0.0220(2) Uani 1 1 d . . . . .
H13 H 0.883747 1.029937 0.441850 0.026 Uiso 1 1 calc R U . . .
C8 C 0.69691(14) 0.62734(12) 0.94359(9) 0.0274(3) Uani 1 1 d . . . . .
H8A H 0.730509 0.541089 0.944456 0.041 Uiso 1 1 calc R U . . .
H8B H 0.634076 0.644312 1.002562 0.041 Uiso 1 1 calc R U . . .
H8C H 0.768864 0.658973 0.940671 0.041 Uiso 1 1 calc R U . . .
C25 C 1.00632(12) 0.53349(11) 0.77050(9) 0.0233(3) Uani 1 1 d . . . . .
H25 H 0.944196 0.615018 0.774098 0.028 Uiso 1 1 calc R U . . .
C9 C 0.83741(12) 0.60595(11) 0.56028(8) 0.0206(2) Uani 1 1 d . . . . .
H9A H 0.772765 0.591763 0.529999 0.025 Uiso 1 1 calc R U . . .
H9B H 0.920079 0.541565 0.549962 0.025 Uiso 1 1 calc R U . . .
C39 C 0.30116(12) 1.05002(12) 0.78799(10) 0.0270(3) Uani 1 1 d . . . . .
H39A H 0.251495 1.108277 0.831068 0.041 Uiso 1 1 calc R U . . .
H39B H 0.327063 0.970641 0.826560 0.041 Uiso 1 1 calc R U . . .
H39C H 0.247246 1.049926 0.742201 0.041 Uiso 1 1 calc R U . . .
C2 C 0.44160(12) 0.74583(11) 0.76481(10) 0.0238(3) Uani 1 1 d . . . . .
C22 C 0.63242(13) 0.45212(11) 0.66863(10) 0.0255(3) Uani 1 1 d . . . . .
H22 H 0.617973 0.538102 0.640318 0.031 Uiso 1 1 calc R U . . .
C18 C 0.78092(14) 0.29855(11) 0.77565(10) 0.0267(3) Uani 1 1 d . . . . .
H18 H 0.732026 0.246292 0.777557 0.032 Uiso 1 1 calc R U . . .
C20 C 0.95646(13) 0.33606(12) 0.82343(9) 0.0263(3) Uani 1 1 d . . . . .
H20 H 1.027550 0.308825 0.858066 0.032 Uiso 1 1 calc R U . . .
C19 C 0.88451(14) 0.26052(11) 0.82569(10) 0.0290(3) Uani 1 1 d . . . . .
H19 H 0.906471 0.182465 0.861704 0.035 Uiso 1 1 calc R U . . .
C36 C 0.90207(13) 0.82272(12) 0.95407(10) 0.0279(3) Uani 1 1 d . . . . .
H36A H 0.977608 0.751879 0.948820 0.042 Uiso 1 1 calc R U . . .
H36B H 0.833475 0.802863 1.004723 0.042 Uiso 1 1 calc R U . . .
H36C H 0.927253 0.885664 0.970732 0.042 Uiso 1 1 calc R U . . .
C38 C 0.38365(13) 1.21008(12) 0.67592(10) 0.0277(3) Uani 1 1 d . . . . .
H38A H 0.325708 1.215266 0.631318 0.041 Uiso 1 1 calc R U . . .
H38B H 0.461589 1.229984 0.638993 0.041 Uiso 1 1 calc R U . . .
H38C H 0.338671 1.266124 0.721639 0.041 Uiso 1 1 calc R U . . .
C26 C 1.10349(13) 0.54206(13) 0.67662(10) 0.0296(3) Uani 1 1 d . . . . .
H26A H 1.161996 0.462445 0.667979 0.044 Uiso 1 1 calc R U . . .
H26B H 1.154227 0.593461 0.680275 0.044 Uiso 1 1 calc R U . . .
H26C H 1.056371 0.575741 0.621553 0.044 Uiso 1 1 calc R U . . .
C35 C 0.95750(13) 0.90120(13) 0.77943(10) 0.0304(3) Uani 1 1 d . . . . .
H35A H 0.975495 0.968588 0.795296 0.046 Uiso 1 1 calc R U . . .
H35B H 0.927942 0.924016 0.716414 0.046 Uiso 1 1 calc R U . . .
H35C H 1.036823 0.833573 0.776645 0.046 Uiso 1 1 calc R U . . .
C27 C 1.07838(15) 0.49948(14) 0.85714(11) 0.0340(3) Uani 1 1 d . . . . .
H27A H 1.017937 0.488132 0.917182 0.051 Uiso 1 1 calc R U . . .
H27B H 1.114085 0.563140 0.858896 0.051 Uiso 1 1 calc R U . . .
H27C H 1.149247 0.425387 0.850812 0.051 Uiso 1 1 calc R U . . .
C23 C 0.66074(15) 0.38195(13) 0.58476(11) 0.0333(3) Uani 1 1 d . . . . .
H23A H 0.737844 0.393990 0.539883 0.050 Uiso 1 1 calc R U . . .
H23B H 0.586133 0.410063 0.550334 0.050 Uiso 1 1 calc R U . . .
H23C H 0.676280 0.297047 0.610578 0.050 Uiso 1 1 calc R U . . .
C24 C 0.50803(14) 0.44016(13) 0.73754(12) 0.0340(3) Uani 1 1 d . . . . .
H24A H 0.517799 0.355958 0.763383 0.051 Uiso 1 1 calc R U . . .
H24B H 0.434281 0.472723 0.702136 0.051 Uiso 1 1 calc R U . . .
H24C H 0.492608 0.484165 0.791095 0.051 Uiso 1 1 calc R U . . .
C5 C 0.45452(14) 0.83237(13) 0.58617(11) 0.0320(3) Uani 1 1 d . . . . .
H5A H 0.379356 0.902611 0.595639 0.048 Uiso 1 1 calc R U . . .
H5B H 0.427700 0.772220 0.566705 0.048 Uiso 1 1 calc R U . . .
H5C H 0.521458 0.855089 0.535459 0.048 Uiso 1 1 calc R U . . .
C7 C 0.41597(15) 0.65562(14) 0.94400(11) 0.0353(3) Uani 1 1 d . . . . .
H7A H 0.341543 0.723838 0.960539 0.053 Uiso 1 1 calc R U . . .
H7B H 0.464154 0.622726 0.998528 0.053 Uiso 1 1 calc R U . . .
H7C H 0.385083 0.594454 0.930271 0.053 Uiso 1 1 calc R U . . .
C6 C 0.30015(13) 0.75218(14) 0.77471(12) 0.0364(3) Uani 1 1 d . . . . .
H6A H 0.291687 0.671554 0.791722 0.055 Uiso 1 1 calc R U . . .
H6B H 0.269056 0.790219 0.713102 0.055 Uiso 1 1 calc R U . . .
H6C H 0.248305 0.798879 0.825688 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.1899(10) . ?
Ti1 N2 1.9825(10) . ?
Ti1 N3 1.9831(10) . ?
Ti1 C4 2.0676(12) . ?
Ti1 C1 2.0333(12) . ?
N1 C10 1.3429(15) . ?
N1 C14 1.3407(16) . ?
N2 C16 1.4315(15) . ?
N2 C9 1.4603(15) . ?
N3 C28 1.4341(15) . ?
N3 C15 1.4619(15) . ?
C10 C11 1.3844(17) . ?
C10 C9 1.4973(17) . ?
C14 C15 1.4988(16) . ?
C14 C13 1.3887(17) . ?
C16 C21 1.4156(17) . ?
C16 C17 1.4107(17) . ?
C21 C25 1.5249(18) . ?
C21 C20 1.3987(17) . ?
C28 C29 1.4176(16) . ?
C28 C33 1.4100(16) . ?
C29 C34 1.5219(16) . ?
C29 C30 1.3923(17) . ?
C4 C3 1.3674(18) . ?
C4 C8 1.5078(17) . ?
C17 C22 1.5162(18) . ?
C17 C18 1.3993(18) . ?
C33 C32 1.3965(17) . ?
C33 C37 1.5219(16) . ?
C32 H32 0.9500 . ?
C32 C31 1.3823(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C34 H34 1.0000 . ?
C34 C36 1.5284(17) . ?
C34 C35 1.5271(17) . ?
C31 H31 0.9500 . ?
C31 C30 1.3865(18) . ?
C3 C2 1.5170(18) . ?
C3 C7 1.5188(18) . ?
C30 H30 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.3912(18) . ?
C1 C2 1.3490(19) . ?
C1 C5 1.5008(18) . ?
C37 H37 1.0000 . ?
C37 C39 1.5334(18) . ?
C37 C38 1.5325(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3888(18) . ?
C13 H13 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.5325(18) . ?
C25 C27 1.5307(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C2 C6 1.5168(18) . ?
C22 H22 1.0000 . ?
C22 C23 1.5372(19) . ?
C22 C24 1.5351(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.386(2) . ?
C19 H19 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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
N2 Ti1 N1 73.08(4) . . ?
N2 Ti1 N3 140.61(4) . . ?
N2 Ti1 C4 98.98(4) . . ?
N2 Ti1 C1 102.59(5) . . ?
N3 Ti1 N1 73.08(4) . . ?
N3 Ti1 C4 108.53(4) . . ?
N3 Ti1 C1 103.61(5) . . ?
C4 Ti1 N1 164.41(5) . . ?
C1 Ti1 N1 101.97(5) . . ?
C1 Ti1 C4 92.78(5) . . ?
C10 N1 Ti1 119.03(8) . . ?
C14 N1 Ti1 119.87(8) . . ?
C14 N1 C10 121.05(10) . . ?
C16 N2 Ti1 125.96(7) . . ?
C16 N2 C9 112.76(9) . . ?
C9 N2 Ti1 121.04(7) . . ?
C28 N3 Ti1 124.50(7) . . ?
C28 N3 C15 111.42(9) . . ?
C15 N3 Ti1 123.68(8) . . ?
N1 C10 C11 121.20(11) . . ?
N1 C10 C9 111.81(10) . . ?
C11 C10 C9 126.97(11) . . ?
N1 C14 C15 112.43(10) . . ?
N1 C14 C13 120.89(11) . . ?
C13 C14 C15 126.67(11) . . ?
C21 C16 N2 118.89(11) . . ?
C17 C16 N2 120.73(11) . . ?
C17 C16 C21 120.37(11) . . ?
C16 C21 C25 121.23(11) . . ?
C20 C21 C16 118.29(12) . . ?
C20 C21 C25 120.47(11) . . ?
C29 C28 N3 119.13(10) . . ?
C33 C28 N3 120.69(10) . . ?
C33 C28 C29 120.16(11) . . ?
C28 C29 C34 120.26(10) . . ?
C30 C29 C28 118.59(11) . . ?
C30 C29 C34 121.12(11) . . ?
C3 C4 Ti1 100.25(9) . . ?
C3 C4 C8 122.99(11) . . ?
C8 C4 Ti1 136.65(9) . . ?
C16 C17 C22 121.60(11) . . ?
C18 C17 C16 119.12(12) . . ?
C18 C17 C22 119.28(12) . . ?
C28 C33 C37 121.98(10) . . ?
C32 C33 C28 118.78(11) . . ?
C32 C33 C37 119.16(11) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.36(11) . . ?
C31 C32 H32 119.3 . . ?
N3 C15 C14 108.40(9) . . ?
N3 C15 H15A 110.0 . . ?
N3 C15 H15B 110.0 . . ?
C14 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C29 C34 H34 106.8 . . ?
C29 C34 C36 113.84(10) . . ?
C29 C34 C35 112.89(10) . . ?
C36 C34 H34 106.8 . . ?
C35 C34 H34 106.8 . . ?
C35 C34 C36 109.20(11) . . ?
C32 C31 H31 120.2 . . ?
C32 C31 C30 119.55(11) . . ?
C30 C31 H31 120.2 . . ?
C4 C3 C2 122.81(11) . . ?
C4 C3 C7 122.71(12) . . ?
C2 C3 C7 114.47(12) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.48(11) . . ?
C31 C30 H30 119.3 . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.12(11) . . ?
C12 C11 H11 120.9 . . ?
C2 C1 Ti1 102.25(9) . . ?
C2 C1 C5 125.61(12) . . ?
C5 C1 Ti1 132.09(10) . . ?
C33 C37 H37 107.9 . . ?
C33 C37 C39 110.74(10) . . ?
C33 C37 C38 112.29(10) . . ?
C39 C37 H37 107.9 . . ?
C38 C37 H37 107.9 . . ?
C38 C37 C39 109.91(10) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.40(11) . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 118.33(11) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C21 C25 H25 107.1 . . ?
C21 C25 C26 112.38(10) . . ?
C21 C25 C27 113.66(11) . . ?
C26 C25 H25 107.1 . . ?
C27 C25 H25 107.1 . . ?
C27 C25 C26 109.12(11) . . ?
N2 C9 C10 108.23(9) . . ?
N2 C9 H9A 110.1 . . ?
N2 C9 H9B 110.1 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C1 C2 C3 121.83(11) . . ?
C1 C2 C6 121.21(13) . . ?
C6 C2 C3 116.96(12) . . ?
C17 C22 H22 107.8 . . ?
C17 C22 C23 111.03(11) . . ?
C17 C22 C24 111.40(12) . . ?
C23 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C24 C22 C23 110.72(11) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.73(13) . . ?
C19 C18 H18 119.6 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.38(12) . . ?
C19 C20 H20 119.3 . . ?
C18 C19 C20 120.11(12) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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
Ti1 N1 C10 C11 -177.85(9) . . . . ?
Ti1 N1 C10 C9 0.92(13) . . . . ?
Ti1 N1 C14 C15 -1.66(13) . . . . ?
Ti1 N1 C14 C13 177.22(9) . . . . ?
Ti1 N2 C16 C21 -83.90(12) . . . . ?
Ti1 N2 C16 C17 97.33(12) . . . . ?
Ti1 N2 C9 C10 30.48(13) . . . . ?
Ti1 N3 C28 C29 83.32(12) . . . . ?
Ti1 N3 C28 C33 -98.10(12) . . . . ?
Ti1 N3 C15 C14 -19.01(13) . . . . ?
Ti1 C4 C3 C2 1.29(13) . . . . ?
Ti1 C4 C3 C7 180.00(10) . . . . ?
Ti1 C1 C2 C3 -2.32(13) . . . . ?
Ti1 C1 C2 C6 178.40(10) . . . . ?
N1 C10 C11 C12 0.99(18) . . . . ?
N1 C10 C9 N2 -17.61(14) . . . . ?
N1 C14 C15 N3 11.48(13) . . . . ?
N1 C14 C13 C12 0.20(18) . . . . ?
N2 C16 C21 C25 1.91(16) . . . . ?
N2 C16 C21 C20 -178.32(10) . . . . ?
N2 C16 C17 C22 -1.84(17) . . . . ?
N2 C16 C17 C18 178.40(11) . . . . ?
N3 C28 C29 C34 -6.41(16) . . . . ?
N3 C28 C29 C30 175.75(10) . . . . ?
N3 C28 C33 C32 -175.48(10) . . . . ?
N3 C28 C33 C37 7.67(17) . . . . ?
C10 N1 C14 C15 -179.08(10) . . . . ?
C10 N1 C14 C13 -0.20(17) . . . . ?
C10 C11 C12 C13 -0.99(19) . . . . ?
C14 N1 C10 C11 -0.41(17) . . . . ?
C14 N1 C10 C9 178.36(10) . . . . ?
C16 N2 C9 C10 -154.84(10) . . . . ?
C16 C21 C25 C26 -78.07(14) . . . . ?
C16 C21 C25 C27 157.38(11) . . . . ?
C16 C21 C20 C19 -0.33(18) . . . . ?
C16 C17 C22 C23 112.78(13) . . . . ?
C16 C17 C22 C24 -123.32(13) . . . . ?
C16 C17 C18 C19 0.11(19) . . . . ?
C21 C16 C17 C22 179.40(11) . . . . ?
C21 C16 C17 C18 -0.36(17) . . . . ?
C21 C20 C19 C18 0.1(2) . . . . ?
C28 N3 C15 C14 168.02(9) . . . . ?
C28 C29 C34 C36 -157.85(11) . . . . ?
C28 C29 C34 C35 76.92(14) . . . . ?
C28 C29 C30 C31 0.72(18) . . . . ?
C28 C33 C32 C31 -1.24(18) . . . . ?
C28 C33 C37 C39 116.18(12) . . . . ?
C28 C33 C37 C38 -120.54(12) . . . . ?
C29 C28 C33 C32 3.09(17) . . . . ?
C29 C28 C33 C37 -173.77(11) . . . . ?
C4 C3 C2 C1 0.78(19) . . . . ?
C4 C3 C2 C6 -179.91(12) . . . . ?
C17 C16 C21 C25 -179.31(11) . . . . ?
C17 C16 C21 C20 0.46(17) . . . . ?
C17 C18 C19 C20 0.0(2) . . . . ?
C33 C28 C29 C34 175.00(10) . . . . ?
C33 C28 C29 C30 -2.84(17) . . . . ?
C33 C32 C31 C30 -0.86(19) . . . . ?
C32 C33 C37 C39 -60.66(14) . . . . ?
C32 C33 C37 C38 62.62(15) . . . . ?
C32 C31 C30 C29 1.12(19) . . . . ?
C15 N3 C28 C29 -103.78(12) . . . . ?
C15 N3 C28 C33 74.80(13) . . . . ?
C15 C14 C13 C12 178.90(11) . . . . ?
C34 C29 C30 C31 -177.10(11) . . . . ?
C30 C29 C34 C36 19.93(16) . . . . ?
C30 C29 C34 C35 -105.30(13) . . . . ?
C11 C10 C9 N2 161.07(11) . . . . ?
C11 C12 C13 C14 0.41(19) . . . . ?
C37 C33 C32 C31 175.71(11) . . . . ?
C13 C14 C15 N3 -167.32(11) . . . . ?
C8 C4 C3 C2 -175.41(11) . . . . ?
C8 C4 C3 C7 3.31(19) . . . . ?
C25 C21 C20 C19 179.45(12) . . . . ?
C9 N2 C16 C21 101.73(12) . . . . ?
C9 N2 C16 C17 -77.05(14) . . . . ?
C9 C10 C11 C12 -177.58(12) . . . . ?
C22 C17 C18 C19 -179.65(12) . . . . ?
C18 C17 C22 C23 -67.46(15) . . . . ?
C18 C17 C22 C24 56.44(15) . . . . ?
C20 C21 C25 C26 102.16(13) . . . . ?
C20 C21 C25 C27 -22.39(16) . . . . ?
C5 C1 C2 C3 179.80(12) . . . . ?
C5 C1 C2 C6 0.5(2) . . . . ?
C7 C3 C2 C1 -178.03(12) . . . . ?
C7 C3 C2 C6 1.28(16) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.910
_oxdiff_exptl_absorpt_empirical_full_min 0.791
