# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 
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data_yq138_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1910420'
loop_
_audit_author_name
_audit_author_address
'Wangyang Ma'
;Southern University of Science and Technology of China
China
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H62 Cl3 N2 Ti'
_chemical_formula_sum            'C40 H62 Cl3 N2 Ti'
_chemical_formula_weight         725.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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                   20.5112(8)
_cell_length_b                   11.5599(4)
_cell_length_c                   17.7631(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.1970(10)
_cell_angle_gamma                90
_cell_volume                     4001.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9430
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48476
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.414
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6876
_reflns_number_total             9184
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         9184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.030
_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)+(0.0314P)²+2.4894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0989
_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:
 C31(H31), C38(H38), C20(H20), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C35(H35), C34(H34), C22(H22), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C33(H33A,
 H33B,H33C), C32(H32A,H32B,H32C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C15(H15A,
 H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.24451(2) 0.60852(3) 0.34384(2) 0.01862(9) Uani 1 1 d . . . . .
Cl1 Cl 0.15955(3) 0.73861(4) 0.35582(3) 0.02640(13) Uani 1 1 d . . . . .
Cl2 Cl 0.30895(3) 0.43912(5) 0.38539(3) 0.02803(13) Uani 1 1 d . . . . .
Cl3 Cl 0.27801(3) 0.67304(5) 0.24320(3) 0.02448(12) Uani 1 1 d . . . . .
N1 N 0.35894(9) 0.78379(15) 0.46156(10) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.13476(9) 0.43341(15) 0.21988(10) 0.0209(4) Uani 1 1 d . . . . .
C1 C 0.31309(11) 0.70135(17) 0.45472(12) 0.0204(4) Uani 1 1 d . . . . .
C3 C 0.31036(12) 0.67691(18) 0.53943(12) 0.0242(5) Uani 1 1 d . . . . .
C4 C 0.23781(12) 0.6634(2) 0.54471(14) 0.0303(5) Uani 1 1 d . . . . .
H4A H 0.211230 0.733425 0.524390 0.046 Uiso 1 1 calc GR . . . .
H4B H 0.240127 0.651407 0.600102 0.046 Uiso 1 1 calc GR . . . .
H4C H 0.215555 0.596614 0.513019 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.34974(14) 0.5643(2) 0.56934(13) 0.0327(6) Uani 1 1 d . . . . .
H5A H 0.326016 0.499390 0.536613 0.049 Uiso 1 1 calc GR . . . .
H5B H 0.351932 0.551013 0.624571 0.049 Uiso 1 1 calc GR . . . .
H5C H 0.396370 0.570562 0.565905 0.049 Uiso 1 1 calc GR . . . .
C6 C 0.34552(12) 0.78236(19) 0.58783(13) 0.0267(5) Uani 1 1 d . . . . .
H6A H 0.310896 0.840517 0.590554 0.032 Uiso 1 1 calc R . . . .
H6B H 0.371855 0.758837 0.642461 0.032 Uiso 1 1 calc R . . . .
C7 C 0.39326(12) 0.83237(19) 0.54583(12) 0.0248(5) Uani 1 1 d . . . . .
C9 C 0.46747(12) 0.7914(2) 0.57946(14) 0.0332(5) Uani 1 1 d . . . . .
H9A H 0.468897 0.706750 0.577655 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.486528 0.817509 0.634483 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.494622 0.823695 0.547838 0.050 Uiso 1 1 calc GR . . . .
C8 C 0.39348(13) 0.96386(19) 0.54698(14) 0.0304(5) Uani 1 1 d . . . . .
H8A H 0.419989 0.992818 0.513612 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.414367 0.991116 0.601460 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.346219 0.992403 0.526610 0.046 Uiso 1 1 calc GR . . . .
C29 C 0.38269(11) 0.82986(18) 0.39789(12) 0.0212(4) Uani 1 1 d . . . . .
C37 C 0.35237(11) 0.93091(18) 0.35773(13) 0.0234(5) Uani 1 1 d . . . . .
C36 C 0.38155(12) 0.9793(2) 0.30408(13) 0.0285(5) Uani 1 1 d . . . . .
H36 H 0.362619 1.048482 0.277183 0.034 Uiso 1 1 calc R . . . .
C35 C 0.43731(12) 0.9294(2) 0.28893(14) 0.0332(6) Uani 1 1 d . . . . .
H35 H 0.456924 0.965029 0.252881 0.040 Uiso 1 1 calc R . . . .
C34 C 0.46434(12) 0.8282(2) 0.32612(14) 0.0300(5) Uani 1 1 d . . . . .
H34 H 0.501897 0.793308 0.314198 0.036 Uiso 1 1 calc R . . . .
C30 C 0.43798(11) 0.77524(19) 0.38097(13) 0.0241(5) Uani 1 1 d . . . . .
C31 C 0.46902(11) 0.6601(2) 0.41577(14) 0.0286(5) Uani 1 1 d . . . . .
H31 H 0.446673 0.634841 0.455657 0.034 Uiso 1 1 calc R . . . .
C33 C 0.45520(12) 0.5683(2) 0.35044(15) 0.0335(6) Uani 1 1 d . . . . .
H33A H 0.405700 0.562673 0.323567 0.050 Uiso 1 1 calc GR . . . .
H33B H 0.472636 0.493318 0.373938 0.050 Uiso 1 1 calc GR . . . .
H33C H 0.478443 0.590233 0.312014 0.050 Uiso 1 1 calc GR . . . .
C32 C 0.54657(13) 0.6692(2) 0.45712(17) 0.0437(7) Uani 1 1 d . . . . .
H32A H 0.570035 0.680382 0.417326 0.066 Uiso 1 1 calc GR . . . .
H32B H 0.563126 0.597951 0.486818 0.066 Uiso 1 1 calc GR . . . .
H32C H 0.556111 0.735134 0.493631 0.066 Uiso 1 1 calc GR . . . .
C38 C 0.28748(11) 0.98708(18) 0.36560(14) 0.0265(5) Uani 1 1 d . . . . .
H38 H 0.274677 0.946583 0.408708 0.032 Uiso 1 1 calc R . . . .
C39 C 0.22861(12) 0.9731(2) 0.28825(14) 0.0320(5) Uani 1 1 d . . . . .
H39A H 0.238962 1.016810 0.246101 0.048 Uiso 1 1 calc GR . . . .
H39B H 0.186069 1.002428 0.295313 0.048 Uiso 1 1 calc GR . . . .
H39C H 0.223041 0.891054 0.273737 0.048 Uiso 1 1 calc GR . . . .
C40 C 0.29699(14) 1.1165(2) 0.38633(16) 0.0364(6) Uani 1 1 d . . . . .
H40A H 0.335667 1.126598 0.434930 0.055 Uiso 1 1 calc GR . . . .
H40B H 0.255105 1.147010 0.394456 0.055 Uiso 1 1 calc GR . . . .
H40C H 0.306250 1.158454 0.342801 0.055 Uiso 1 1 calc GR . . . .
C2 C 0.15807(11) 0.47675(18) 0.29187(12) 0.0207(4) Uani 1 1 d . . . . .
C10 C 0.11814(12) 0.41559(19) 0.34173(13) 0.0255(5) Uani 1 1 d . . . . .
C11 C 0.16376(13) 0.3743(2) 0.42286(13) 0.0321(5) Uani 1 1 d . . . . .
H11A H 0.199364 0.322647 0.415990 0.048 Uiso 1 1 calc GR . . . .
H11B H 0.135778 0.332581 0.449715 0.048 Uiso 1 1 calc GR . . . .
H11C H 0.185369 0.441187 0.454874 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.06410(13) 0.4996(2) 0.35424(16) 0.0355(6) Uani 1 1 d . . . . .
H12A H 0.087250 0.563164 0.388850 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.034299 0.458265 0.378850 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.036380 0.530941 0.302955 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.08443(12) 0.31081(19) 0.29108(12) 0.0265(5) Uani 1 1 d . . . . .
H13A H 0.112792 0.240678 0.308730 0.032 Uiso 1 1 calc R . . . .
H13B H 0.038335 0.296509 0.295980 0.032 Uiso 1 1 calc R . . . .
C14 C 0.07885(12) 0.33927(19) 0.20588(13) 0.0262(5) Uani 1 1 d . . . . .
C16 C 0.09405(13) 0.2346(2) 0.16228(14) 0.0312(5) Uani 1 1 d . . . . .
H16A H 0.095909 0.258470 0.110048 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.057761 0.176816 0.155806 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.138280 0.201141 0.192889 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.15253(11) 0.47193(18) 0.14994(12) 0.0199(4) Uani 1 1 d . . . . .
C18 C 0.11625(10) 0.56538(18) 0.10502(12) 0.0208(4) Uani 1 1 d . . . . .
C20 C 0.06860(11) 0.64659(19) 0.13084(13) 0.0238(5) Uani 1 1 d . . . . .
H20 H 0.063186 0.616908 0.181433 0.029 Uiso 1 1 calc R . . . .
C19 C -0.00285(11) 0.6546(2) 0.06836(13) 0.0289(5) Uani 1 1 d . . . . .
H19A H 0.000909 0.694431 0.021180 0.043 Uiso 1 1 calc GR . . . .
H19B H -0.033808 0.697964 0.090276 0.043 Uiso 1 1 calc GR . . . .
H19C H -0.021099 0.576563 0.053864 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.09972(12) 0.76832(19) 0.14541(14) 0.0285(5) Uani 1 1 d . . . . .
H21A H 0.146241 0.763983 0.182956 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.071266 0.817693 0.167354 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.101539 0.801094 0.095220 0.043 Uiso 1 1 calc GR . . . .
C22 C 0.12720(11) 0.58914(18) 0.03302(12) 0.0227(4) Uani 1 1 d . . . . .
H22 H 0.103033 0.651345 0.001533 0.027 Uiso 1 1 calc R . . . .
C23 C 0.17219(11) 0.52481(18) 0.00610(13) 0.0235(5) Uani 1 1 d . . . . .
H23 H 0.177424 0.540835 -0.044146 0.028 Uiso 1 1 calc R . . . .
C24 C 0.20931(11) 0.43743(18) 0.05261(12) 0.0227(5) Uani 1 1 d . . . . .
H24 H 0.241102 0.394957 0.034403 0.027 Uiso 1 1 calc R . . . .
C25 C 0.20163(11) 0.40921(17) 0.12599(12) 0.0208(4) Uani 1 1 d . . . . .
C26 C 0.25008(11) 0.31800(18) 0.17550(12) 0.0234(5) Uani 1 1 d . . . . .
H26 H 0.236219 0.301007 0.223572 0.028 Uiso 1 1 calc R . . . .
C27 C 0.24930(13) 0.20455(19) 0.13019(14) 0.0303(5) Uani 1 1 d . . . . .
H27A H 0.202210 0.175125 0.110265 0.045 Uiso 1 1 calc GR . . . .
H27B H 0.278486 0.147323 0.165848 0.045 Uiso 1 1 calc GR . . . .
H27C H 0.266709 0.218835 0.085548 0.045 Uiso 1 1 calc GR . . . .
C28 C 0.32392(11) 0.3647(2) 0.20226(13) 0.0277(5) Uani 1 1 d . . . . .
H28A H 0.340293 0.371881 0.156211 0.042 Uiso 1 1 calc GR . . . .
H28B H 0.353682 0.311177 0.240665 0.042 Uiso 1 1 calc GR . . . .
H28C H 0.324872 0.440718 0.226963 0.042 Uiso 1 1 calc GR . . . .
C15 C 0.00929(12) 0.3888(2) 0.15870(14) 0.0328(5) Uani 1 1 d . . . . .
H15A H -0.001238 0.455620 0.186871 0.049 Uiso 1 1 calc GR . . . .
H15B H -0.026168 0.329581 0.152562 0.049 Uiso 1 1 calc GR . . . .
H15C H 0.010503 0.413210 0.106316 0.049 Uiso 1 1 calc GR . . . .


_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 Cl1 2.3611(6) . ?
Ti1 Cl2 2.3488(6) . ?
Ti1 Cl3 2.2342(6) . ?
Ti1 C1 2.298(2) . ?
Ti1 C2 2.301(2) . ?
N1 C1 1.318(3) . ?
N1 C7 1.547(3) . ?
N1 C29 1.464(3) . ?
N2 C2 1.316(3) . ?
N2 C14 1.544(3) . ?
N2 C17 1.469(2) . ?
C1 C3 1.549(3) . ?
C3 C4 1.528(3) . ?
C3 C5 1.537(3) . ?
C3 C6 1.536(3) . ?
C6 C7 1.519(3) . ?
C7 C9 1.526(3) . ?
C7 C8 1.520(3) . ?
C29 C37 1.408(3) . ?
C29 C30 1.410(3) . ?
C37 C36 1.391(3) . ?
C37 C38 1.526(3) . ?
C36 C35 1.380(3) . ?
C35 C34 1.373(3) . ?
C34 C30 1.395(3) . ?
C30 C31 1.521(3) . ?
C31 C33 1.532(3) . ?
C31 C32 1.533(3) . ?
C38 C39 1.528(3) . ?
C38 C40 1.539(3) . ?
C2 C10 1.552(3) . ?
C10 C11 1.529(3) . ?
C10 C12 1.541(3) . ?
C10 C13 1.538(3) . ?
C13 C14 1.518(3) . ?
C14 C16 1.520(3) . ?
C14 C15 1.523(3) . ?
C17 C18 1.409(3) . ?
C17 C25 1.410(3) . ?
C18 C20 1.525(3) . ?
C18 C22 1.393(3) . ?
C20 C19 1.540(3) . ?
C20 C21 1.533(3) . ?
C22 C23 1.382(3) . ?
C23 C24 1.375(3) . ?
C24 C25 1.399(3) . ?
C25 C26 1.525(3) . ?
C26 C27 1.536(3) . ?
C26 C28 1.537(3) . ?

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
Cl2 Ti1 Cl1 149.47(3) . . ?
Cl3 Ti1 Cl1 106.24(2) . . ?
Cl3 Ti1 Cl2 104.25(2) . . ?
Cl3 Ti1 C1 105.72(5) . . ?
Cl3 Ti1 C2 106.92(5) . . ?
C1 Ti1 Cl1 84.08(5) . . ?
C1 Ti1 Cl2 89.21(5) . . ?
C1 Ti1 C2 147.35(7) . . ?
C2 Ti1 Cl1 87.70(5) . . ?
C2 Ti1 Cl2 82.05(5) . . ?
C1 N1 C7 116.60(17) . . ?
C1 N1 C29 126.29(17) . . ?
C29 N1 C7 117.04(16) . . ?
C2 N2 C14 116.81(16) . . ?
C2 N2 C17 126.55(18) . . ?
C17 N2 C14 116.45(16) . . ?
N1 C1 Ti1 130.18(14) . . ?
N1 C1 C3 106.48(18) . . ?
C3 C1 Ti1 123.31(14) . . ?
C4 C3 C1 114.18(19) . . ?
C4 C3 C5 107.99(18) . . ?
C4 C3 C6 110.06(17) . . ?
C5 C3 C1 108.40(16) . . ?
C6 C3 C1 104.23(17) . . ?
C6 C3 C5 112.02(19) . . ?
C7 C6 C3 106.82(17) . . ?
C6 C7 N1 99.71(17) . . ?
C6 C7 C9 114.01(19) . . ?
C6 C7 C8 111.95(18) . . ?
C9 C7 N1 111.28(17) . . ?
C8 C7 N1 111.99(18) . . ?
C8 C7 C9 107.85(19) . . ?
C37 C29 N1 119.47(18) . . ?
C37 C29 C30 121.39(19) . . ?
C30 C29 N1 119.05(19) . . ?
C29 C37 C38 124.50(18) . . ?
C36 C37 C29 117.7(2) . . ?
C36 C37 C38 117.8(2) . . ?
C35 C36 C37 121.7(2) . . ?
C34 C35 C36 119.8(2) . . ?
C35 C34 C30 121.6(2) . . ?
C29 C30 C31 124.59(19) . . ?
C34 C30 C29 117.8(2) . . ?
C34 C30 C31 117.61(19) . . ?
C30 C31 C33 110.07(19) . . ?
C30 C31 C32 112.0(2) . . ?
C33 C31 C32 109.22(19) . . ?
C37 C38 C39 109.84(18) . . ?
C37 C38 C40 112.75(19) . . ?
C39 C38 C40 108.87(19) . . ?
N2 C2 Ti1 129.97(15) . . ?
N2 C2 C10 106.54(18) . . ?
C10 C2 Ti1 123.40(14) . . ?
C11 C10 C2 113.79(18) . . ?
C11 C10 C12 108.48(19) . . ?
C11 C10 C13 109.66(18) . . ?
C12 C10 C2 109.06(18) . . ?
C13 C10 C2 104.23(16) . . ?
C13 C10 C12 111.62(19) . . ?
C14 C13 C10 107.02(17) . . ?
C13 C14 N2 99.86(17) . . ?
C13 C14 C16 111.83(19) . . ?
C13 C14 C15 113.34(18) . . ?
C16 C14 N2 112.51(17) . . ?
C16 C14 C15 108.97(19) . . ?
C15 C14 N2 110.16(18) . . ?
C18 C17 N2 119.00(18) . . ?
C18 C17 C25 121.58(18) . . ?
C25 C17 N2 119.25(18) . . ?
C17 C18 C20 125.16(18) . . ?
C22 C18 C17 117.58(19) . . ?
C22 C18 C20 117.18(18) . . ?
C18 C20 C19 112.03(18) . . ?
C18 C20 C21 110.09(17) . . ?
C21 C20 C19 108.57(18) . . ?
C23 C22 C18 121.9(2) . . ?
C24 C23 C22 119.48(19) . . ?
C23 C24 C25 121.91(19) . . ?
C17 C25 C26 125.41(18) . . ?
C24 C25 C17 117.38(19) . . ?
C24 C25 C26 117.11(18) . . ?
C25 C26 C27 112.93(18) . . ?
C25 C26 C28 109.71(17) . . ?
C27 C26 C28 108.04(18) . . ?

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 C1 C3 C4 -41.9(2) . . . . ?
Ti1 C1 C3 C5 78.5(2) . . . . ?
Ti1 C1 C3 C6 -162.01(14) . . . . ?
Ti1 C2 C10 C11 -42.7(2) . . . . ?
Ti1 C2 C10 C12 78.6(2) . . . . ?
Ti1 C2 C10 C13 -162.09(14) . . . . ?
N1 C1 C3 C4 136.34(19) . . . . ?
N1 C1 C3 C5 -103.2(2) . . . . ?
N1 C1 C3 C6 16.2(2) . . . . ?
N1 C29 C37 C36 172.77(19) . . . . ?
N1 C29 C37 C38 -10.8(3) . . . . ?
N1 C29 C30 C34 -173.16(19) . . . . ?
N1 C29 C30 C31 9.5(3) . . . . ?
N2 C2 C10 C11 134.20(19) . . . . ?
N2 C2 C10 C12 -104.5(2) . . . . ?
N2 C2 C10 C13 14.8(2) . . . . ?
N2 C17 C18 C20 12.4(3) . . . . ?
N2 C17 C18 C22 -170.91(18) . . . . ?
N2 C17 C25 C24 170.27(18) . . . . ?
N2 C17 C25 C26 -13.6(3) . . . . ?
C1 N1 C7 C6 -13.5(2) . . . . ?
C1 N1 C7 C9 107.1(2) . . . . ?
C1 N1 C7 C8 -132.1(2) . . . . ?
C1 N1 C29 C37 95.9(3) . . . . ?
C1 N1 C29 C30 -87.3(3) . . . . ?
C1 C3 C6 C7 -24.8(2) . . . . ?
C3 C6 C7 N1 22.6(2) . . . . ?
C3 C6 C7 C9 -96.0(2) . . . . ?
C3 C6 C7 C8 141.21(19) . . . . ?
C4 C3 C6 C7 -147.65(19) . . . . ?
C5 C3 C6 C7 92.2(2) . . . . ?
C7 N1 C1 Ti1 176.41(14) . . . . ?
C7 N1 C1 C3 -1.7(2) . . . . ?
C7 N1 C29 C37 -87.1(2) . . . . ?
C7 N1 C29 C30 89.6(2) . . . . ?
C29 N1 C1 Ti1 -6.6(3) . . . . ?
C29 N1 C1 C3 175.32(18) . . . . ?
C29 N1 C7 C6 169.20(17) . . . . ?
C29 N1 C7 C9 -70.2(2) . . . . ?
C29 N1 C7 C8 50.6(2) . . . . ?
C29 C37 C36 C35 1.4(3) . . . . ?
C29 C37 C38 C39 -110.8(2) . . . . ?
C29 C37 C38 C40 127.6(2) . . . . ?
C29 C30 C31 C33 113.3(2) . . . . ?
C29 C30 C31 C32 -125.0(2) . . . . ?
C37 C29 C30 C34 3.5(3) . . . . ?
C37 C29 C30 C31 -173.9(2) . . . . ?
C37 C36 C35 C34 1.3(4) . . . . ?
C36 C37 C38 C39 65.7(3) . . . . ?
C36 C37 C38 C40 -56.0(3) . . . . ?
C36 C35 C34 C30 -1.8(4) . . . . ?
C35 C34 C30 C29 -0.6(3) . . . . ?
C35 C34 C30 C31 176.9(2) . . . . ?
C34 C30 C31 C33 -64.1(3) . . . . ?
C34 C30 C31 C32 57.6(3) . . . . ?
C30 C29 C37 C36 -3.9(3) . . . . ?
C30 C29 C37 C38 172.6(2) . . . . ?
C38 C37 C36 C35 -175.3(2) . . . . ?
C2 N2 C14 C13 -13.6(2) . . . . ?
C2 N2 C14 C16 -132.3(2) . . . . ?
C2 N2 C14 C15 105.9(2) . . . . ?
C2 N2 C17 C18 -84.9(3) . . . . ?
C2 N2 C17 C25 99.9(3) . . . . ?
C2 C10 C13 C14 -23.3(2) . . . . ?
C10 C13 C14 N2 21.7(2) . . . . ?
C10 C13 C14 C16 140.96(19) . . . . ?
C10 C13 C14 C15 -95.4(2) . . . . ?
C11 C10 C13 C14 -145.53(19) . . . . ?
C12 C10 C13 C14 94.2(2) . . . . ?
C14 N2 C2 Ti1 175.85(14) . . . . ?
C14 N2 C2 C10 -0.7(2) . . . . ?
C14 N2 C17 C18 89.9(2) . . . . ?
C14 N2 C17 C25 -85.3(2) . . . . ?
C17 N2 C2 Ti1 -9.4(3) . . . . ?
C17 N2 C2 C10 174.02(18) . . . . ?
C17 N2 C14 C13 171.12(17) . . . . ?
C17 N2 C14 C16 52.4(2) . . . . ?
C17 N2 C14 C15 -69.4(2) . . . . ?
C17 C18 C20 C19 -126.7(2) . . . . ?
C17 C18 C20 C21 112.3(2) . . . . ?
C17 C18 C22 C23 -0.5(3) . . . . ?
C17 C25 C26 C27 129.7(2) . . . . ?
C17 C25 C26 C28 -109.7(2) . . . . ?
C18 C17 C25 C24 -4.8(3) . . . . ?
C18 C17 C25 C26 171.36(19) . . . . ?
C18 C22 C23 C24 -2.4(3) . . . . ?
C20 C18 C22 C23 176.5(2) . . . . ?
C22 C18 C20 C19 56.5(3) . . . . ?
C22 C18 C20 C21 -64.4(2) . . . . ?
C22 C23 C24 C25 1.8(3) . . . . ?
C23 C24 C25 C17 1.8(3) . . . . ?
C23 C24 C25 C26 -174.7(2) . . . . ?
C24 C25 C26 C27 -54.1(3) . . . . ?
C24 C25 C26 C28 66.5(2) . . . . ?
C25 C17 C18 C20 -172.5(2) . . . . ?
C25 C17 C18 C22 4.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 1910434'
loop_
_audit_author_name
_audit_author_address
'Wangyang Ma'
;Southern University of Science and Technology of China
China
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H62 Cl2 N2 Ti'
_chemical_formula_sum            'C40 H62 Cl2 N2 Ti'
_chemical_formula_weight         689.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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                   13.2202(18)
_cell_length_b                   17.655(2)
_cell_length_c                   17.168(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.957(5)
_cell_angle_gamma                90
_cell_volume                     3789.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.7303
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1123 before and 0.0926 after correction.
The Ratio of minimum to maximum transmission is 0.9222.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blackish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            112043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6016
_reflns_number_total             7473
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.059
_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)+(0.0435P)²+6.3968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1249
_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:
 C38(H38), C31(H31), C19(H19), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C35(H35), C36(H36), C17(H17), C16(H16), C15(H15)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C40(H40A,H40B,H40C), C39(H39A,H39B,
 H39C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C24(H24A,H24B,H24C), C23(H23A,
 H23B,H23C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C4(H4A,
 H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.74248(3) 0.38100(2) 0.32869(3) 0.01593(12) Uani 1 1 d . . . . .
Cl1 Cl 0.86051(5) 0.34775(3) 0.45226(4) 0.02128(14) Uani 1 1 d . . . . .
Cl2 Cl 0.64663(5) 0.48945(3) 0.32501(4) 0.02730(16) Uani 1 1 d . . . . .
N2 N 0.52248(15) 0.28992(11) 0.27732(12) 0.0154(4) Uani 1 1 d . . . . .
N1 N 0.92966(16) 0.36557(11) 0.25274(12) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.62957(18) 0.29158(13) 0.29274(14) 0.0151(5) Uani 1 1 d . . . . .
C22 C 0.66499(18) 0.20789(13) 0.29322(14) 0.0158(5) Uani 1 1 d . . . . .
C25 C 0.56080(19) 0.16647(13) 0.24562(16) 0.0190(5) Uani 1 1 d . . . . .
H25A H 0.552737 0.163686 0.186311 0.023 Uiso 1 1 calc R . . . .
H25B H 0.561293 0.114316 0.266915 0.023 Uiso 1 1 calc R . . . .
C26 C 0.46966(18) 0.21202(13) 0.25840(15) 0.0183(5) Uani 1 1 d . . . . .
C27 C 0.4331(2) 0.18210(15) 0.32894(17) 0.0244(5) Uani 1 1 d . . . . .
H27A H 0.494902 0.178436 0.379326 0.037 Uiso 1 1 calc GR . . . .
H27B H 0.400876 0.131895 0.314461 0.037 Uiso 1 1 calc GR . . . .
H27C H 0.380290 0.216881 0.338051 0.037 Uiso 1 1 calc GR . . . .
C28 C 0.3711(2) 0.21331(14) 0.18201(16) 0.0235(5) Uani 1 1 d . . . . .
H28A H 0.316167 0.245457 0.192069 0.035 Uiso 1 1 calc GR . . . .
H28B H 0.343336 0.161714 0.169188 0.035 Uiso 1 1 calc GR . . . .
H28C H 0.390147 0.233600 0.135492 0.035 Uiso 1 1 calc GR . . . .
C29 C 0.45989(18) 0.35333(13) 0.29090(15) 0.0167(5) Uani 1 1 d . . . . .
C30 C 0.39713(18) 0.39784(13) 0.22423(15) 0.0180(5) Uani 1 1 d . . . . .
C34 C 0.3335(2) 0.45485(14) 0.24082(16) 0.0228(5) Uani 1 1 d . . . . .
H34 H 0.289823 0.484744 0.196663 0.027 Uiso 1 1 calc R . . . .
C35 C 0.3326(2) 0.46871(15) 0.31938(17) 0.0265(6) Uani 1 1 d . . . . .
H35 H 0.288455 0.507589 0.329033 0.032 Uiso 1 1 calc R . . . .
C36 C 0.3958(2) 0.42617(15) 0.38389(16) 0.0238(5) Uani 1 1 d . . . . .
H36 H 0.395020 0.436453 0.438005 0.029 Uiso 1 1 calc R . . . .
C37 C 0.46106(19) 0.36832(13) 0.37201(15) 0.0181(5) Uani 1 1 d . . . . .
C38 C 0.5326(2) 0.32827(15) 0.44875(15) 0.0218(5) Uani 1 1 d . . . . .
H38 H 0.572872 0.287353 0.431188 0.026 Uiso 1 1 calc R . . . .
C40 C 0.4678(2) 0.29206(17) 0.49881(17) 0.0293(6) Uani 1 1 d . . . . .
H40A H 0.433183 0.331896 0.520922 0.044 Uiso 1 1 calc GR . . . .
H40B H 0.515647 0.262628 0.544342 0.044 Uiso 1 1 calc GR . . . .
H40C H 0.413067 0.258569 0.463088 0.044 Uiso 1 1 calc GR . . . .
C39 C 0.6138(2) 0.38343(16) 0.50505(16) 0.0286(6) Uani 1 1 d . . . . .
H39A H 0.651014 0.410827 0.472763 0.043 Uiso 1 1 calc GR . . . .
H39B H 0.665928 0.355000 0.549124 0.043 Uiso 1 1 calc GR . . . .
H39C H 0.576266 0.419640 0.529188 0.043 Uiso 1 1 calc GR . . . .
C31 C 0.39915(19) 0.39162(14) 0.13628(15) 0.0209(5) Uani 1 1 d . . . . .
H31 H 0.449253 0.349894 0.133985 0.025 Uiso 1 1 calc R . . . .
C33 C 0.2891(2) 0.37462(15) 0.07348(16) 0.0259(6) Uani 1 1 d . . . . .
H33A H 0.259411 0.329000 0.090300 0.039 Uiso 1 1 calc GR . . . .
H33B H 0.296516 0.366464 0.019118 0.039 Uiso 1 1 calc GR . . . .
H33C H 0.241122 0.417539 0.070856 0.039 Uiso 1 1 calc GR . . . .
C32 C 0.4402(2) 0.46576(16) 0.11082(17) 0.0295(6) Uani 1 1 d . . . . .
H32A H 0.384906 0.504860 0.101515 0.044 Uiso 1 1 calc GR . . . .
H32B H 0.457241 0.457616 0.059999 0.044 Uiso 1 1 calc GR . . . .
H32C H 0.504665 0.482183 0.154675 0.044 Uiso 1 1 calc GR . . . .
C24 C 0.7108(2) 0.17894(14) 0.38265(15) 0.0205(5) Uani 1 1 d . . . . .
H24A H 0.775039 0.207946 0.412039 0.031 Uiso 1 1 calc GR . . . .
H24B H 0.729166 0.125198 0.382355 0.031 Uiso 1 1 calc GR . . . .
H24C H 0.657136 0.185294 0.410356 0.031 Uiso 1 1 calc GR . . . .
C23 C 0.7496(2) 0.19599(15) 0.25169(17) 0.0233(5) Uani 1 1 d . . . . .
H23A H 0.721857 0.213410 0.194461 0.035 Uiso 1 1 calc GR . . . .
H23B H 0.767394 0.142036 0.252774 0.035 Uiso 1 1 calc GR . . . .
H23C H 0.813972 0.224884 0.281140 0.035 Uiso 1 1 calc GR . . . .
C1 C 0.82437(19) 0.38071(13) 0.24270(15) 0.0187(5) Uani 1 1 d . . . . .
C3 C 0.7715(2) 0.40673(17) 0.15181(16) 0.0263(6) Uani 1 1 d . . . . .
C5 C 0.7252(2) 0.48757(17) 0.14941(19) 0.0365(7) Uani 1 1 d . . . . .
H5A H 0.665079 0.486441 0.170936 0.055 Uiso 1 1 calc GR . . . .
H5B H 0.700427 0.505963 0.092466 0.055 Uiso 1 1 calc GR . . . .
H5C H 0.780904 0.521475 0.183305 0.055 Uiso 1 1 calc GR . . . .
C6 C 0.8652(2) 0.41203(19) 0.11797(19) 0.0352(7) Uani 1 1 d . . . . .
H6A H 0.889263 0.465233 0.118948 0.042 Uiso 1 1 calc R . . . .
H6B H 0.843162 0.393616 0.060405 0.042 Uiso 1 1 calc R . . . .
C7 C 0.9561(2) 0.36264(15) 0.17300(16) 0.0233(5) Uani 1 1 d . . . . .
C9 C 1.0635(3) 0.3948(2) 0.1821(2) 0.0415(8) Uani 1 1 d . . . . .
H9A H 1.064417 0.448765 0.195643 0.062 Uiso 1 1 calc GR . . . .
H9B H 1.078833 0.388607 0.130318 0.062 Uiso 1 1 calc GR . . . .
H9C H 1.117934 0.368164 0.226333 0.062 Uiso 1 1 calc GR . . . .
C10 C 1.01516(19) 0.37182(14) 0.33161(15) 0.0180(5) Uani 1 1 d . . . . .
C18 C 1.07008(19) 0.30817(14) 0.37362(16) 0.0209(5) Uani 1 1 d . . . . .
C19 C 1.0468(2) 0.22717(14) 0.34334(16) 0.0223(5) Uani 1 1 d . . . . .
H19 H 0.985084 0.227849 0.290846 0.027 Uiso 1 1 calc R . . . .
C20 C 1.1437(2) 0.19353(17) 0.32520(19) 0.0334(7) Uani 1 1 d . . . . .
H20A H 1.162095 0.225547 0.285124 0.050 Uiso 1 1 calc GR . . . .
H20B H 1.126367 0.142392 0.302627 0.050 Uiso 1 1 calc GR . . . .
H20C H 1.204666 0.191171 0.376261 0.050 Uiso 1 1 calc GR . . . .
C21 C 1.0163(2) 0.17747(15) 0.40558(18) 0.0284(6) Uani 1 1 d . . . . .
H21A H 1.078434 0.171458 0.455349 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.992972 0.127630 0.381209 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.957923 0.201566 0.419943 0.043 Uiso 1 1 calc GR . . . .
C17 C 1.1526(2) 0.31903(15) 0.44803(16) 0.0239(5) Uani 1 1 d . . . . .
H17 H 1.190666 0.276290 0.476573 0.029 Uiso 1 1 calc R . . . .
C16 C 1.1801(2) 0.39017(15) 0.48098(16) 0.0252(6) Uani 1 1 d . . . . .
H16 H 1.235528 0.396294 0.532163 0.030 Uiso 1 1 calc R . . . .
C15 C 1.1265(2) 0.45227(15) 0.43906(16) 0.0228(5) Uani 1 1 d . . . . .
H15 H 1.145925 0.501304 0.461778 0.027 Uiso 1 1 calc R . . . .
C11 C 1.04440(19) 0.44517(14) 0.36415(15) 0.0194(5) Uani 1 1 d . . . . .
C12 C 0.99144(19) 0.51763(14) 0.32289(16) 0.0200(5) Uani 1 1 d . . . . .
H12 H 0.941142 0.504438 0.267101 0.024 Uiso 1 1 calc R . . . .
C13 C 1.0746(2) 0.57379(15) 0.31197(17) 0.0257(6) Uani 1 1 d . . . . .
H13A H 1.124098 0.587981 0.366118 0.039 Uiso 1 1 calc GR . . . .
H13B H 1.038090 0.619174 0.283475 0.039 Uiso 1 1 calc GR . . . .
H13C H 1.114496 0.550056 0.279341 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.9272(2) 0.55479(15) 0.37194(17) 0.0265(6) Uani 1 1 d . . . . .
H14A H 0.876206 0.518140 0.380569 0.040 Uiso 1 1 calc GR . . . .
H14B H 0.888287 0.598514 0.341404 0.040 Uiso 1 1 calc GR . . . .
H14C H 0.975896 0.571603 0.425387 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.9462(3) 0.28164(17) 0.14026(19) 0.0371(7) Uani 1 1 d . . . . .
H8A H 1.009404 0.252511 0.171640 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.940883 0.282334 0.081985 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.881953 0.258082 0.146143 0.056 Uiso 1 1 calc GR . . . .
C4 C 0.6804(2) 0.35455(16) 0.10304(16) 0.0276(6) Uani 1 1 d . . . . .
H4A H 0.709273 0.304469 0.097521 0.041 Uiso 1 1 calc GR . . . .
H4B H 0.645471 0.376047 0.048221 0.041 Uiso 1 1 calc GR . . . .
H4C H 0.628046 0.349755 0.132163 0.041 Uiso 1 1 calc GR . . . .


_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 Cl1 2.2647(8) . ?
Ti1 Cl2 2.2854(8) . ?
Ti1 C2 2.122(2) . ?
Ti1 C1 2.095(3) . ?
N2 C2 1.353(3) . ?
N2 C26 1.529(3) . ?
N2 C29 1.455(3) . ?
N1 C1 1.372(3) . ?
N1 C7 1.520(3) . ?
N1 C10 1.459(3) . ?
C2 C22 1.549(3) . ?
C22 C25 1.539(3) . ?
C22 C24 1.543(3) . ?
C22 C23 1.524(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.523(3) . ?
C26 C27 1.536(3) . ?
C26 C28 1.519(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.414(3) . ?
C29 C37 1.413(3) . ?
C30 C34 1.399(3) . ?
C30 C31 1.523(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(3) . ?
C37 C38 1.524(3) . ?
C38 H38 1.0000 . ?
C38 C40 1.537(4) . ?
C38 C39 1.536(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C33 1.533(3) . ?
C31 C32 1.534(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C1 C3 1.558(3) . ?
C3 C5 1.548(4) . ?
C3 C6 1.533(4) . ?
C3 C4 1.532(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.536(4) . ?
C7 C9 1.489(4) . ?
C7 C8 1.527(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C18 1.404(3) . ?
C10 C11 1.414(3) . ?
C18 C19 1.519(3) . ?
C18 C17 1.398(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.533(4) . ?
C19 C21 1.535(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.377(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.375(4) . ?
C15 H15 0.9500 . ?
C15 C11 1.393(3) . ?
C11 C12 1.519(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.536(3) . ?
C12 C14 1.525(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 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
Cl1 Ti1 Cl2 116.75(3) . . ?
C2 Ti1 Cl1 106.57(7) . . ?
C2 Ti1 Cl2 106.49(7) . . ?
C1 Ti1 Cl1 107.63(7) . . ?
C1 Ti1 Cl2 113.04(7) . . ?
C1 Ti1 C2 105.60(9) . . ?
C2 N2 C26 115.96(18) . . ?
C2 N2 C29 124.40(19) . . ?
C29 N2 C26 118.81(18) . . ?
C1 N1 C7 114.5(2) . . ?
C1 N1 C10 123.4(2) . . ?
C10 N1 C7 120.18(19) . . ?
N2 C2 Ti1 131.71(17) . . ?
N2 C2 C22 105.99(18) . . ?
C22 C2 Ti1 121.68(15) . . ?
C25 C22 C2 103.51(18) . . ?
C25 C22 C24 111.41(19) . . ?
C24 C22 C2 109.96(19) . . ?
C23 C22 C2 113.30(19) . . ?
C23 C22 C25 110.6(2) . . ?
C23 C22 C24 108.0(2) . . ?
C22 C25 H25A 110.4 . . ?
C22 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
C26 C25 C22 106.63(19) . . ?
C26 C25 H25A 110.4 . . ?
C26 C25 H25B 110.4 . . ?
N2 C26 C27 112.38(19) . . ?
C25 C26 N2 100.22(17) . . ?
C25 C26 C27 113.5(2) . . ?
C28 C26 N2 111.99(19) . . ?
C28 C26 C25 112.4(2) . . ?
C28 C26 C27 106.5(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 120.8(2) . . ?
C37 C29 N2 118.5(2) . . ?
C37 C29 C30 120.6(2) . . ?
C29 C30 C31 124.6(2) . . ?
C34 C30 C29 117.9(2) . . ?
C34 C30 C31 117.3(2) . . ?
C30 C34 H34 119.2 . . ?
C35 C34 C30 121.7(2) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(2) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.7(2) . . ?
C37 C36 H36 119.1 . . ?
C29 C37 C38 124.8(2) . . ?
C36 C37 C29 118.2(2) . . ?
C36 C37 C38 117.0(2) . . ?
C37 C38 H38 108.4 . . ?
C37 C38 C40 112.0(2) . . ?
C37 C38 C39 111.1(2) . . ?
C40 C38 H38 108.4 . . ?
C39 C38 H38 108.4 . . ?
C39 C38 C40 108.3(2) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C31 H31 108.5 . . ?
C30 C31 C33 113.2(2) . . ?
C30 C31 C32 110.0(2) . . ?
C33 C31 H31 108.5 . . ?
C33 C31 C32 108.0(2) . . ?
C32 C31 H31 108.5 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
N1 C1 Ti1 130.34(17) . . ?
N1 C1 C3 106.9(2) . . ?
C3 C1 Ti1 122.60(17) . . ?
C5 C3 C1 110.1(2) . . ?
C6 C3 C1 104.1(2) . . ?
C6 C3 C5 107.1(2) . . ?
C4 C3 C1 112.8(2) . . ?
C4 C3 C5 107.8(2) . . ?
C4 C3 C6 114.8(2) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 110.2 . . ?
C3 C6 H6B 110.2 . . ?
C3 C6 C7 107.4(2) . . ?
H6A C6 H6B 108.5 . . ?
C7 C6 H6A 110.2 . . ?
C7 C6 H6B 110.2 . . ?
N1 C7 C6 99.9(2) . . ?
N1 C7 C8 110.3(2) . . ?
C9 C7 N1 112.5(2) . . ?
C9 C7 C6 112.1(2) . . ?
C9 C7 C8 111.1(2) . . ?
C8 C7 C6 110.4(2) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C18 C10 N1 122.1(2) . . ?
C18 C10 C11 120.1(2) . . ?
C11 C10 N1 117.8(2) . . ?
C10 C18 C19 124.4(2) . . ?
C17 C18 C10 118.7(2) . . ?
C17 C18 C19 117.0(2) . . ?
C18 C19 H19 108.2 . . ?
C18 C19 C20 110.1(2) . . ?
C18 C19 C21 111.7(2) . . ?
C20 C19 H19 108.2 . . ?
C20 C19 C21 110.2(2) . . ?
C21 C19 H19 108.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C17 H17 119.2 . . ?
C16 C17 C18 121.6(2) . . ?
C16 C17 H17 119.2 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.3(2) . . ?
C15 C16 H16 120.3 . . ?
C16 C15 H15 119.1 . . ?
C16 C15 C11 121.7(2) . . ?
C11 C15 H15 119.1 . . ?
C10 C11 C12 124.2(2) . . ?
C15 C11 C10 118.6(2) . . ?
C15 C11 C12 117.2(2) . . ?
C11 C12 H12 108.2 . . ?
C11 C12 C13 111.2(2) . . ?
C11 C12 C14 111.1(2) . . ?
C13 C12 H12 108.2 . . ?
C14 C12 H12 108.2 . . ?
C14 C12 C13 109.8(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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 C2 C22 C25 -167.87(15) . . . . ?
Ti1 C2 C22 C24 73.0(2) . . . . ?
Ti1 C2 C22 C23 -48.0(3) . . . . ?
Ti1 C1 C3 C5 54.6(3) . . . . ?
Ti1 C1 C3 C6 169.09(18) . . . . ?
Ti1 C1 C3 C4 -65.9(3) . . . . ?
N2 C2 C22 C25 20.2(2) . . . . ?
N2 C2 C22 C24 -98.9(2) . . . . ?
N2 C2 C22 C23 140.0(2) . . . . ?
N2 C29 C30 C34 175.9(2) . . . . ?
N2 C29 C30 C31 -8.2(3) . . . . ?
N2 C29 C37 C36 -176.1(2) . . . . ?
N2 C29 C37 C38 6.9(3) . . . . ?
N1 C1 C3 C5 -120.7(2) . . . . ?
N1 C1 C3 C6 -6.2(3) . . . . ?
N1 C1 C3 C4 118.8(2) . . . . ?
N1 C10 C18 C19 -0.8(4) . . . . ?
N1 C10 C18 C17 178.6(2) . . . . ?
N1 C10 C11 C15 -179.5(2) . . . . ?
N1 C10 C11 C12 0.9(4) . . . . ?
C2 N2 C26 C25 -12.3(3) . . . . ?
C2 N2 C26 C27 108.5(2) . . . . ?
C2 N2 C26 C28 -131.6(2) . . . . ?
C2 N2 C29 C30 102.9(3) . . . . ?
C2 N2 C29 C37 -78.7(3) . . . . ?
C2 C22 C25 C26 -28.1(2) . . . . ?
C22 C25 C26 N2 24.3(2) . . . . ?
C22 C25 C26 C27 -95.7(2) . . . . ?
C22 C25 C26 C28 143.4(2) . . . . ?
C26 N2 C2 Ti1 -175.85(17) . . . . ?
C26 N2 C2 C22 -5.0(3) . . . . ?
C26 N2 C29 C30 -88.0(3) . . . . ?
C26 N2 C29 C37 90.4(3) . . . . ?
C29 N2 C2 Ti1 -6.4(3) . . . . ?
C29 N2 C2 C22 164.4(2) . . . . ?
C29 N2 C26 C25 177.66(19) . . . . ?
C29 N2 C26 C27 -61.5(3) . . . . ?
C29 N2 C26 C28 58.3(3) . . . . ?
C29 C30 C34 C35 1.1(4) . . . . ?
C29 C30 C31 C33 122.9(3) . . . . ?
C29 C30 C31 C32 -116.2(3) . . . . ?
C29 C37 C38 C40 -124.4(3) . . . . ?
C29 C37 C38 C39 114.3(3) . . . . ?
C30 C29 C37 C36 2.3(3) . . . . ?
C30 C29 C37 C38 -174.6(2) . . . . ?
C30 C34 C35 C36 0.3(4) . . . . ?
C34 C30 C31 C33 -61.3(3) . . . . ?
C34 C30 C31 C32 59.7(3) . . . . ?
C34 C35 C36 C37 -0.5(4) . . . . ?
C35 C36 C37 C29 -0.8(4) . . . . ?
C35 C36 C37 C38 176.4(2) . . . . ?
C36 C37 C38 C40 58.6(3) . . . . ?
C36 C37 C38 C39 -62.7(3) . . . . ?
C37 C29 C30 C34 -2.4(3) . . . . ?
C37 C29 C30 C31 173.4(2) . . . . ?
C31 C30 C34 C35 -175.0(2) . . . . ?
C24 C22 C25 C26 90.0(2) . . . . ?
C23 C22 C25 C26 -149.8(2) . . . . ?
C1 N1 C7 C6 24.2(3) . . . . ?
C1 N1 C7 C9 143.3(2) . . . . ?
C1 N1 C7 C8 -92.0(3) . . . . ?
C1 N1 C10 C18 111.8(3) . . . . ?
C1 N1 C10 C11 -70.3(3) . . . . ?
C1 C3 C6 C7 21.2(3) . . . . ?
C3 C6 C7 N1 -26.4(3) . . . . ?
C3 C6 C7 C9 -145.8(2) . . . . ?
C3 C6 C7 C8 89.7(3) . . . . ?
C5 C3 C6 C7 137.7(2) . . . . ?
C7 N1 C1 Ti1 173.48(17) . . . . ?
C7 N1 C1 C3 -11.7(3) . . . . ?
C7 N1 C10 C18 -85.0(3) . . . . ?
C7 N1 C10 C11 93.0(3) . . . . ?
C10 N1 C1 Ti1 -22.4(3) . . . . ?
C10 N1 C1 C3 152.4(2) . . . . ?
C10 N1 C7 C6 -140.5(2) . . . . ?
C10 N1 C7 C9 -21.4(3) . . . . ?
C10 N1 C7 C8 103.3(3) . . . . ?
C10 C18 C19 C20 115.9(3) . . . . ?
C10 C18 C19 C21 -121.2(3) . . . . ?
C10 C18 C17 C16 0.6(4) . . . . ?
C10 C11 C12 C13 -126.1(3) . . . . ?
C10 C11 C12 C14 111.3(3) . . . . ?
C18 C10 C11 C15 -1.5(4) . . . . ?
C18 C10 C11 C12 178.9(2) . . . . ?
C18 C17 C16 C15 -1.2(4) . . . . ?
C19 C18 C17 C16 -179.9(2) . . . . ?
C17 C18 C19 C20 -63.5(3) . . . . ?
C17 C18 C19 C21 59.3(3) . . . . ?
C17 C16 C15 C11 0.4(4) . . . . ?
C16 C15 C11 C10 0.9(4) . . . . ?
C16 C15 C11 C12 -179.5(2) . . . . ?
C15 C11 C12 C13 54.3(3) . . . . ?
C15 C11 C12 C14 -68.3(3) . . . . ?
C11 C10 C18 C19 -178.7(2) . . . . ?
C11 C10 C18 C17 0.7(4) . . . . ?
C4 C3 C6 C7 -102.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
