# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_d8-1831_a
_database_code_depnum_ccdc_archive 'CCDC 1571227'
_audit_update_record             
;
2017-08-28 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H39.50 Cl2 N2.50 Pd Ti'
_chemical_formula_weight         720.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8432(3)
_cell_length_b                   12.3352(5)
_cell_length_c                   16.4088(7)
_cell_angle_alpha                104.000(2)
_cell_angle_beta                 93.8680(10)
_cell_angle_gamma                96.8550(10)
_cell_volume                     1715.69(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.06

_exptl_crystal_description       column
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             738
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    0.939
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9371
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27680
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         26.065
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6778
_reflns_number_gt                5513
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+2.0045P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6778
_refine_ls_number_parameters     427
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.75033(3) 0.81000(2) 0.39081(2) 0.01947(10) Uani 1 1 d . . . . .
Ti1 Ti 0.65743(7) 0.41258(5) 0.22229(4) 0.01935(15) Uani 1 1 d . . . . .
Cl1 Cl 0.86408(9) 0.78476(7) 0.51436(5) 0.0267(2) Uani 1 1 d . . . . .
Cl2 Cl 0.64282(10) 0.86249(8) 0.27642(6) 0.0322(2) Uani 1 1 d . . . . .
N1 N 0.5443(3) 0.7907(2) 0.43623(17) 0.0194(6) Uani 1 1 d . . . . .
N2 N 0.9559(3) 0.8312(2) 0.34629(18) 0.0223(6) Uani 1 1 d . . . . .
C1 C 0.7363(4) 0.3950(3) 0.3612(2) 0.0253(8) Uani 1 1 d . . . . .
C2 C 0.5877(4) 0.3331(3) 0.3375(2) 0.0290(8) Uani 1 1 d . . . . .
C3 C 0.5965(5) 0.2417(3) 0.2671(2) 0.0333(9) Uani 1 1 d . . . . .
C4 C 0.7507(5) 0.2472(3) 0.2488(2) 0.0352(9) Uani 1 1 d . . . . .
C5 C 0.8362(4) 0.3410(3) 0.3070(2) 0.0298(8) Uani 1 1 d . . . . .
C6 C 0.7853(6) 0.4938(4) 0.4349(2) 0.0432(11) Uani 1 1 d . . . . .
H6A H 0.8499 0.4712 0.4771 0.065 Uiso 1 1 calc R U . . .
H6B H 0.6948 0.5206 0.4599 0.065 Uiso 1 1 calc R U . . .
H6C H 0.8434 0.5545 0.4161 0.065 Uiso 1 1 calc R U . . .
C7 C 0.4494(5) 0.3522(4) 0.3843(3) 0.0479(12) Uani 1 1 d . . . . .
H7A H 0.3592 0.3430 0.3438 0.072 Uiso 1 1 calc R U . . .
H7B H 0.4648 0.4288 0.4213 0.072 Uiso 1 1 calc R U . . .
H7C H 0.4339 0.2974 0.4184 0.072 Uiso 1 1 calc R U . . .
C8 C 0.4708(6) 0.1428(4) 0.2364(3) 0.0624(15) Uani 1 1 d . . . . .
H8A H 0.4882 0.0996 0.1802 0.094 Uiso 1 1 calc R U . . .
H8B H 0.3717 0.1704 0.2336 0.094 Uiso 1 1 calc R U . . .
H8C H 0.4710 0.0941 0.2756 0.094 Uiso 1 1 calc R U . . .
C9 C 0.8203(8) 0.1534(5) 0.1935(3) 0.0681(17) Uani 1 1 d . . . . .
H9A H 0.8924 0.1853 0.1597 0.102 Uiso 1 1 calc R U . . .
H9B H 0.7391 0.1001 0.1558 0.102 Uiso 1 1 calc R U . . .
H9C H 0.8746 0.1140 0.2289 0.102 Uiso 1 1 calc R U . . .
C10 C 1.0086(5) 0.3687(4) 0.3164(3) 0.0536(13) Uani 1 1 d . . . . .
H10A H 1.0383 0.4488 0.3448 0.080 Uiso 1 1 calc R U . . .
H10B H 1.0462 0.3528 0.2605 0.080 Uiso 1 1 calc R U . . .
H10C H 1.0531 0.3226 0.3501 0.080 Uiso 1 1 calc R U . . .
C11 C 0.6596(5) 0.4907(3) 0.1008(2) 0.0336(9) Uani 1 1 d . . . . .
C12 C 0.5066(5) 0.4763(4) 0.1194(2) 0.0358(10) Uani 1 1 d . . . . .
C13 C 0.4586(4) 0.3599(4) 0.1086(2) 0.0347(9) Uani 1 1 d . . . . .
C14 C 0.5797(5) 0.3022(3) 0.0794(2) 0.0334(9) Uani 1 1 d . . . . .
C15 C 0.7058(5) 0.3831(4) 0.0781(2) 0.0343(9) Uani 1 1 d . . . . .
C16 C 0.7426(7) 0.6006(4) 0.0934(3) 0.0585(14) Uani 1 1 d . . . . .
H16A H 0.8525 0.5959 0.0934 0.088 Uiso 1 1 calc R U . . .
H16B H 0.7253 0.6613 0.1413 0.088 Uiso 1 1 calc R U . . .
H16C H 0.7044 0.6164 0.0406 0.088 Uiso 1 1 calc R U . . .
C17 C 0.4038(7) 0.5672(5) 0.1346(3) 0.0598(16) Uani 1 1 d . . . . .
H17A H 0.4628 0.6382 0.1680 0.090 Uiso 1 1 calc R U . . .
H17B H 0.3190 0.5449 0.1653 0.090 Uiso 1 1 calc R U . . .
H17C H 0.3630 0.5773 0.0803 0.090 Uiso 1 1 calc R U . . .
C18 C 0.3003(5) 0.3080(5) 0.1181(3) 0.0591(14) Uani 1 1 d . . . . .
H18A H 0.2983 0.2267 0.1114 0.089 Uiso 1 1 calc R U . . .
H18B H 0.2275 0.3209 0.0749 0.089 Uiso 1 1 calc R U . . .
H18C H 0.2718 0.3426 0.1742 0.089 Uiso 1 1 calc R U . . .
C19 C 0.5671(7) 0.1786(4) 0.0361(3) 0.0601(14) Uani 1 1 d . . . . .
H19A H 0.4846 0.1364 0.0576 0.090 Uiso 1 1 calc R U . . .
H19B H 0.6640 0.1513 0.0473 0.090 Uiso 1 1 calc R U . . .
H19C H 0.5445 0.1677 -0.0249 0.090 Uiso 1 1 calc R U . . .
C20 C 0.8586(6) 0.3602(5) 0.0483(3) 0.0565(13) Uani 1 1 d . . . . .
H20A H 0.8582 0.3615 -0.0112 0.085 Uiso 1 1 calc R U . . .
H20B H 0.8781 0.2859 0.0544 0.085 Uiso 1 1 calc R U . . .
H20C H 0.9391 0.4182 0.0821 0.085 Uiso 1 1 calc R U . . .
C21 C 0.5324(4) 0.5305(3) 0.2923(2) 0.0223(7) Uani 1 1 d . . . . .
C22 C 0.4865(4) 0.6094(3) 0.3389(2) 0.0207(7) Uani 1 1 d . . . . .
C23 C 0.4404(4) 0.6974(3) 0.4021(2) 0.0191(7) Uani 1 1 d . . . . .
C24 C 0.2969(4) 0.6883(3) 0.4321(2) 0.0226(7) Uani 1 1 d . . . . .
H24 H 0.2232 0.6243 0.4070 0.027 Uiso 1 1 calc R U . . .
C25 C 0.2608(4) 0.7709(3) 0.4975(2) 0.0255(8) Uani 1 1 d . . . . .
H25 H 0.1628 0.7646 0.5177 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3702(4) 0.8639(3) 0.5336(2) 0.0268(8) Uani 1 1 d . . . . .
H26 H 0.3495 0.9218 0.5796 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5104(4) 0.8699(3) 0.5006(2) 0.0243(7) Uani 1 1 d . . . . .
H27 H 0.5855 0.9333 0.5251 0.029 Uiso 1 1 calc R U . . .
C28 C 0.8425(4) 0.5446(3) 0.2526(2) 0.0240(7) Uani 1 1 d . . . . .
C29 C 0.9244(4) 0.6353(3) 0.2765(2) 0.0232(7) Uani 1 1 d . . . . .
C30 C 1.0138(4) 0.7441(3) 0.2968(2) 0.0224(7) Uani 1 1 d . . . . .
C31 C 1.1553(4) 0.7626(3) 0.2663(2) 0.0284(8) Uani 1 1 d . . . . .
H31 H 1.1959 0.7014 0.2321 0.034 Uiso 1 1 calc R U . . .
C32 C 1.2371(4) 0.8706(3) 0.2860(3) 0.0331(9) Uani 1 1 d . . . . .
H32 H 1.3337 0.8841 0.2655 0.040 Uiso 1 1 calc R U . . .
C33 C 1.1749(4) 0.9578(3) 0.3359(2) 0.0310(8) Uani 1 1 d . . . . .
H33 H 1.2279 1.0325 0.3500 0.037 Uiso 1 1 calc R U . . .
C34 C 1.0359(4) 0.9353(3) 0.3651(2) 0.0295(8) Uani 1 1 d . . . . .
H34 H 0.9944 0.9957 0.3999 0.035 Uiso 1 1 calc R U . . .
N35A N 1.0429(16) -0.0753(11) 0.1119(8) 0.034(2) Uani 0.25 1 d D U P A -1
C36A C 1.0325(17) -0.0387(11) 0.0642(9) 0.018(2) Uani 0.25 1 d D U P A -1
C37A C 1.030(3) 0.0316(17) -0.0019(13) 0.024(3) Uani 0.25 1 d D U P A -1
H37A H 1.0301 0.1112 0.0267 0.036 Uiso 0.25 1 calc R U P A -1
H37B H 0.9369 0.0046 -0.0414 0.036 Uiso 0.25 1 calc R U P A -1
H37C H 1.1201 0.0236 -0.0331 0.036 Uiso 0.25 1 calc R U P A -1
N35B N 0.9380(14) -0.1200(9) 0.0956(6) 0.021(2) Uani 0.25 1 d D U P B -2
C36B C 0.9653(18) -0.0683(11) 0.0438(9) 0.023(2) Uani 0.25 1 d D U P B -2
C37B C 1.055(2) 0.0162(17) 0.0021(13) 0.021(3) Uani 0.25 1 d D U P B -2
H37D H 1.0688 0.0920 0.0402 0.032 Uiso 0.25 1 calc R U P B -2
H37E H 0.9984 0.0165 -0.0512 0.032 Uiso 0.25 1 calc R U P B -2
H37F H 1.1560 -0.0067 -0.0091 0.032 Uiso 0.25 1 calc R U P B -2


_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
Pd1 N2 2.016(3) . ?
Pd1 N1 2.024(3) . ?
Pd1 Cl1 2.3074(9) . ?
Pd1 Cl2 2.3108(9) . ?
Ti1 C21 2.099(3) . ?
Ti1 C28 2.107(4) . ?
Ti1 C15 2.381(4) . ?
Ti1 C13 2.386(4) . ?
Ti1 C1 2.406(3) . ?
Ti1 C3 2.409(4) . ?
Ti1 C4 2.411(4) . ?
Ti1 C2 2.413(4) . ?
Ti1 C11 2.415(4) . ?
Ti1 C14 2.416(4) . ?
Ti1 C5 2.416(4) . ?
Ti1 C12 2.417(4) . ?
N1 C27 1.332(4) . ?
N1 C23 1.360(4) . ?
N2 C34 1.344(5) . ?
N2 C30 1.358(4) . ?
C1 C5 1.405(5) . ?
C1 C2 1.417(5) . ?
C1 C6 1.492(5) . ?
C2 C3 1.419(5) . ?
C2 C7 1.500(5) . ?
C3 C4 1.413(6) . ?
C3 C8 1.511(6) . ?
C4 C5 1.408(6) . ?
C4 C9 1.510(6) . ?
C5 C10 1.511(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.407(6) . ?
C11 C12 1.407(6) . ?
C11 C16 1.498(6) . ?
C12 C13 1.413(6) . ?
C12 C17 1.510(6) . ?
C13 C14 1.404(6) . ?
C13 C18 1.502(6) . ?
C14 C15 1.410(6) . ?
C14 C19 1.505(6) . ?
C15 C20 1.503(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.214(5) . ?
C22 C23 1.427(5) . ?
C23 C24 1.393(4) . ?
C24 C25 1.374(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.219(5) . ?
C29 C30 1.425(5) . ?
C30 C31 1.392(5) . ?
C31 C32 1.390(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
N35A C36A 0.998(13) . ?
C36A C37A 1.546(16) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
N35B C36B 1.200(14) . ?
C36B C37B 1.552(16) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 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 Pd1 N1 179.29(11) . . ?
N2 Pd1 Cl1 90.99(8) . . ?
N1 Pd1 Cl1 88.97(8) . . ?
N2 Pd1 Cl2 88.54(8) . . ?
N1 Pd1 Cl2 91.39(8) . . ?
Cl1 Pd1 Cl2 171.81(3) . . ?
C21 Ti1 C28 85.55(13) . . ?
C21 Ti1 C15 128.64(14) . . ?
C28 Ti1 C15 88.39(14) . . ?
C21 Ti1 C13 91.04(13) . . ?
C28 Ti1 C13 131.31(14) . . ?
C15 Ti1 C13 57.05(13) . . ?
C21 Ti1 C1 81.37(12) . . ?
C28 Ti1 C1 82.26(13) . . ?
C15 Ti1 C1 147.86(13) . . ?
C13 Ti1 C1 145.12(14) . . ?
C21 Ti1 C3 105.89(14) . . ?
C28 Ti1 C3 134.05(13) . . ?
C15 Ti1 C3 114.38(14) . . ?
C13 Ti1 C3 93.53(14) . . ?
C1 Ti1 C3 56.87(12) . . ?
C21 Ti1 C4 132.34(13) . . ?
C28 Ti1 C4 107.38(14) . . ?
C15 Ti1 C4 98.04(14) . . ?
C13 Ti1 C4 110.31(15) . . ?
C1 Ti1 C4 56.52(13) . . ?
C3 Ti1 C4 34.10(14) . . ?
C21 Ti1 C2 76.26(13) . . ?
C28 Ti1 C2 115.23(13) . . ?
C15 Ti1 C2 148.57(14) . . ?
C13 Ti1 C2 110.92(14) . . ?
C1 Ti1 C2 34.21(12) . . ?
C3 Ti1 C2 34.22(13) . . ?
C4 Ti1 C2 56.54(13) . . ?
C21 Ti1 C11 95.71(13) . . ?
C28 Ti1 C11 75.14(13) . . ?
C15 Ti1 C11 34.11(14) . . ?
C13 Ti1 C11 56.88(14) . . ?
C1 Ti1 C11 157.37(13) . . ?
C3 Ti1 C11 143.91(13) . . ?
C4 Ti1 C11 131.81(14) . . ?
C2 Ti1 C11 165.80(14) . . ?
C21 Ti1 C14 124.79(14) . . ?
C28 Ti1 C14 122.58(14) . . ?
C15 Ti1 C14 34.19(14) . . ?
C13 Ti1 C14 33.98(13) . . ?
C1 Ti1 C14 142.10(13) . . ?
C3 Ti1 C14 87.51(13) . . ?
C4 Ti1 C14 87.09(14) . . ?
C2 Ti1 C14 118.65(14) . . ?
C11 Ti1 C14 56.40(13) . . ?
C21 Ti1 C5 114.29(13) . . ?
C28 Ti1 C5 77.98(13) . . ?
C15 Ti1 C5 114.07(13) . . ?
C13 Ti1 C5 144.23(15) . . ?
C1 Ti1 C5 33.87(12) . . ?
C3 Ti1 C5 56.56(13) . . ?
C4 Ti1 C5 33.92(14) . . ?
C2 Ti1 C5 56.41(12) . . ?
C11 Ti1 C5 137.59(14) . . ?
C14 Ti1 C5 117.40(14) . . ?
C21 Ti1 C12 74.38(13) . . ?
C28 Ti1 C12 99.46(15) . . ?
C15 Ti1 C12 56.48(13) . . ?
C13 Ti1 C12 34.21(15) . . ?
C1 Ti1 C12 155.43(13) . . ?
C3 Ti1 C12 126.48(14) . . ?
C4 Ti1 C12 142.53(14) . . ?
C2 Ti1 C12 131.96(14) . . ?
C11 Ti1 C12 33.87(14) . . ?
C14 Ti1 C12 56.14(13) . . ?
C5 Ti1 C12 170.47(13) . . ?
C27 N1 C23 119.6(3) . . ?
C27 N1 Pd1 119.7(2) . . ?
C23 N1 Pd1 120.7(2) . . ?
C34 N2 C30 119.4(3) . . ?
C34 N2 Pd1 118.7(2) . . ?
C30 N2 Pd1 121.9(2) . . ?
C5 C1 C2 107.9(3) . . ?
C5 C1 C6 124.5(4) . . ?
C2 C1 C6 127.4(4) . . ?
C5 C1 Ti1 73.5(2) . . ?
C2 C1 Ti1 73.2(2) . . ?
C6 C1 Ti1 123.3(2) . . ?
C1 C2 C3 107.9(3) . . ?
C1 C2 C7 126.1(4) . . ?
C3 C2 C7 125.6(4) . . ?
C1 C2 Ti1 72.6(2) . . ?
C3 C2 Ti1 72.7(2) . . ?
C7 C2 Ti1 125.7(3) . . ?
C4 C3 C2 107.6(3) . . ?
C4 C3 C8 127.4(4) . . ?
C2 C3 C8 123.1(4) . . ?
C4 C3 Ti1 73.0(2) . . ?
C2 C3 Ti1 73.0(2) . . ?
C8 C3 Ti1 132.1(3) . . ?
C5 C4 C3 108.3(3) . . ?
C5 C4 C9 124.1(4) . . ?
C3 C4 C9 125.7(4) . . ?
C5 C4 Ti1 73.2(2) . . ?
C3 C4 Ti1 72.9(2) . . ?
C9 C4 Ti1 132.2(3) . . ?
C1 C5 C4 108.3(3) . . ?
C1 C5 C10 126.0(4) . . ?
C4 C5 C10 125.2(4) . . ?
C1 C5 Ti1 72.7(2) . . ?
C4 C5 Ti1 72.8(2) . . ?
C10 C5 Ti1 126.6(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 107.6(4) . . ?
C15 C11 C16 128.1(4) . . ?
C12 C11 C16 123.6(4) . . ?
C15 C11 Ti1 71.6(2) . . ?
C12 C11 Ti1 73.1(2) . . ?
C16 C11 Ti1 128.6(3) . . ?
C11 C12 C13 108.3(3) . . ?
C11 C12 C17 125.6(4) . . ?
C13 C12 C17 125.4(4) . . ?
C11 C12 Ti1 73.0(2) . . ?
C13 C12 Ti1 71.7(2) . . ?
C17 C12 Ti1 128.4(3) . . ?
C14 C13 C12 107.7(4) . . ?
C14 C13 C18 126.6(4) . . ?
C12 C13 C18 125.4(4) . . ?
C14 C13 Ti1 74.2(2) . . ?
C12 C13 Ti1 74.1(2) . . ?
C18 C13 Ti1 122.4(3) . . ?
C13 C14 C15 108.0(4) . . ?
C13 C14 C19 126.0(4) . . ?
C15 C14 C19 124.3(4) . . ?
C13 C14 Ti1 71.8(2) . . ?
C15 C14 Ti1 71.5(2) . . ?
C19 C14 Ti1 134.0(3) . . ?
C11 C15 C14 108.3(4) . . ?
C11 C15 C20 124.6(4) . . ?
C14 C15 C20 126.7(4) . . ?
C11 C15 Ti1 74.3(2) . . ?
C14 C15 Ti1 74.3(2) . . ?
C20 C15 Ti1 122.8(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Ti1 167.9(3) . . ?
C21 C22 C23 172.9(4) . . ?
N1 C23 C24 119.6(3) . . ?
N1 C23 C22 117.9(3) . . ?
C24 C23 C22 122.4(3) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 118.8(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 118.3(3) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
N1 C27 C26 122.9(3) . . ?
N1 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C29 C28 Ti1 165.4(3) . . ?
C28 C29 C30 174.1(4) . . ?
N2 C30 C31 120.1(3) . . ?
N2 C30 C29 117.9(3) . . ?
C31 C30 C29 121.9(3) . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 118.5(3) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C34 C33 C32 119.3(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
N2 C34 C33 122.6(4) . . ?
N2 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
N35A C36A C37A 172.5(19) . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
N35B C36B C37B 157.8(17) . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?

_refine_diff_density_max         0.993
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_d8-1836_a
_database_code_depnum_ccdc_archive 'CCDC 1571228'
_audit_update_record             
;
2017-08-28 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H38 N2 Ti'
_chemical_formula_weight         522.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.3807(12)
_cell_length_b                   16.385(2)
_cell_length_c                   16.9043(19)
_cell_angle_alpha                90
_cell_angle_beta                 101.544(4)
_cell_angle_gamma                90
_cell_volume                     2817.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9835
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.57

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.191
_exptl_absorpt_coefficient_mu    0.329
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9619
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48697
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.357
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5104
_reflns_number_gt                3907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0939P)²+3.7725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5104
_refine_ls_number_parameters     440
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1922
_refine_ls_wR_factor_gt          0.1756
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.35935(6) 0.58953(4) 0.20253(3) 0.0362(2) Uani 1 1 d . . . . .
N1 N 0.8264(3) 0.7222(2) 0.3660(2) 0.0565(9) Uani 1 1 d . . . . .
N2 N 0.0878(3) 0.8807(2) 0.1726(2) 0.0585(9) Uani 1 1 d . . . . .
C1A C 0.4769(9) 0.6185(6) 0.1003(6) 0.0461(19) Uani 0.617(5) 1 d . U P A 1
C2A C 0.5466(8) 0.5540(8) 0.1474(5) 0.0499(19) Uani 0.617(5) 1 d . U P A 1
C3A C 0.4707(9) 0.4846(5) 0.1391(5) 0.0487(16) Uani 0.617(5) 1 d . U P A 1
C4A C 0.3518(8) 0.5015(6) 0.0843(5) 0.0431(17) Uani 0.617(5) 1 d . U P A 1
C5A C 0.351(2) 0.5857(7) 0.0599(12) 0.042(2) Uani 0.617(5) 1 d . U P A 1
C6A C 0.5147(12) 0.7063(11) 0.0822(9) 0.100(5) Uani 0.617(5) 1 d . U P A 1
H6A1 H 0.5737 0.7289 0.1297 0.149 Uiso 0.617(5) 1 calc R U P A 1
H6A2 H 0.4352 0.7399 0.0691 0.149 Uiso 0.617(5) 1 calc R U P A 1
H6A3 H 0.5593 0.7061 0.0363 0.149 Uiso 0.617(5) 1 calc R U P A 1
C7A C 0.6891(8) 0.5622(9) 0.1880(6) 0.099(3) Uani 0.617(5) 1 d . U P A 1
H7A1 H 0.7028 0.5376 0.2419 0.148 Uiso 0.617(5) 1 calc R U P A 1
H7A2 H 0.7131 0.6201 0.1928 0.148 Uiso 0.617(5) 1 calc R U P A 1
H7A3 H 0.7442 0.5341 0.1557 0.148 Uiso 0.617(5) 1 calc R U P A 1
C8A C 0.5269(10) 0.4037(7) 0.1726(6) 0.096(3) Uani 0.617(5) 1 d . U P A 1
H8A1 H 0.6106 0.3939 0.1557 0.145 Uiso 0.617(5) 1 calc R U P A 1
H8A2 H 0.4650 0.3599 0.1520 0.145 Uiso 0.617(5) 1 calc R U P A 1
H8A3 H 0.5416 0.4050 0.2317 0.145 Uiso 0.617(5) 1 calc R U P A 1
C9A C 0.2609(11) 0.4339(6) 0.0430(5) 0.071(2) Uani 0.617(5) 1 d . U P A 1
H9A1 H 0.2961 0.4115 -0.0020 0.107 Uiso 0.617(5) 1 calc R U P A 1
H9A2 H 0.1731 0.4564 0.0226 0.107 Uiso 0.617(5) 1 calc R U P A 1
H9A3 H 0.2552 0.3905 0.0821 0.107 Uiso 0.617(5) 1 calc R U P A 1
C10A C 0.239(2) 0.6230(8) -0.0045(11) 0.059(3) Uani 0.617(5) 1 d . U P A 1
H10A H 0.2484 0.6049 -0.0583 0.088 Uiso 0.617(5) 1 calc R U P A 1
H10B H 0.2440 0.6827 -0.0016 0.088 Uiso 0.617(5) 1 calc R U P A 1
H10C H 0.1539 0.6049 0.0057 0.088 Uiso 0.617(5) 1 calc R U P A 1
C1B C 0.4440(14) 0.6346(11) 0.0815(8) 0.042(2) Uani 0.383(5) 1 d . U P A 2
C2B C 0.5532(11) 0.6004(8) 0.1365(6) 0.034(2) Uani 0.383(5) 1 d . U P A 2
C3B C 0.5277(17) 0.5174(10) 0.1471(8) 0.039(2) Uani 0.383(5) 1 d . U P A 2
C4B C 0.4045(14) 0.4984(10) 0.0977(9) 0.041(2) Uani 0.383(5) 1 d . U P A 2
C5B C 0.353(4) 0.5669(15) 0.062(2) 0.042(3) Uani 0.383(5) 1 d . U P A 2
C6B C 0.449(2) 0.717(2) 0.0506(18) 0.109(6) Uani 0.383(5) 1 d . U P A 2
H6B1 H 0.4742 0.7549 0.0958 0.163 Uiso 0.383(5) 1 calc R U P A 2
H6B2 H 0.3626 0.7320 0.0192 0.163 Uiso 0.383(5) 1 calc R U P A 2
H6B3 H 0.5142 0.7193 0.0159 0.163 Uiso 0.383(5) 1 calc R U P A 2
C7B C 0.6900(12) 0.6367(13) 0.1695(9) 0.090(3) Uani 0.383(5) 1 d . U P A 2
H7B1 H 0.7208 0.6187 0.2254 0.135 Uiso 0.383(5) 1 calc R U P A 2
H7B2 H 0.6846 0.6964 0.1679 0.135 Uiso 0.383(5) 1 calc R U P A 2
H7B3 H 0.7516 0.6181 0.1363 0.135 Uiso 0.383(5) 1 calc R U P A 2
C8B C 0.6278(16) 0.4621(13) 0.1965(9) 0.099(3) Uani 0.383(5) 1 d . U P A 2
H8B1 H 0.5961 0.4057 0.1908 0.149 Uiso 0.383(5) 1 calc R U P A 2
H8B2 H 0.6416 0.4783 0.2534 0.149 Uiso 0.383(5) 1 calc R U P A 2
H8B3 H 0.7109 0.4664 0.1777 0.149 Uiso 0.383(5) 1 calc R U P A 2
C9B C 0.352(2) 0.4225(11) 0.0693(10) 0.087(3) Uani 0.383(5) 1 d . U P A 2
H9B1 H 0.2575 0.4217 0.0688 0.130 Uiso 0.383(5) 1 calc R U P A 2
H9B2 H 0.3955 0.3791 0.1048 0.130 Uiso 0.383(5) 1 calc R U P A 2
H9B3 H 0.3667 0.4136 0.0144 0.130 Uiso 0.383(5) 1 calc R U P A 2
C10B C 0.241(4) 0.5948(17) 0.005(2) 0.070(4) Uani 0.383(5) 1 d . U P A 2
H10D H 0.2701 0.6196 -0.0416 0.105 Uiso 0.383(5) 1 calc R U P A 2
H10E H 0.1937 0.6354 0.0303 0.105 Uiso 0.383(5) 1 calc R U P A 2
H10F H 0.1831 0.5485 -0.0138 0.105 Uiso 0.383(5) 1 calc R U P A 2
C11 C 0.1491(3) 0.5948(2) 0.2445(2) 0.0402(8) Uani 1 1 d . . . . .
C12 C 0.2479(3) 0.6041(2) 0.3145(2) 0.0398(8) Uani 1 1 d . . . . .
C13 C 0.3197(3) 0.5309(3) 0.3267(2) 0.0458(9) Uani 1 1 d . . . . .
C14 C 0.2677(5) 0.4766(2) 0.2644(2) 0.0540(10) Uani 1 1 d . . . . .
C15 C 0.1612(4) 0.5173(3) 0.2121(2) 0.0494(10) Uani 1 1 d . . . . .
C16 C 0.0361(4) 0.6518(3) 0.2163(3) 0.0751(15) Uani 1 1 d . . . . .
H16A H 0.0106 0.6494 0.1573 0.113 Uiso 1 1 calc R U . . .
H16B H 0.0626 0.7076 0.2329 0.113 Uiso 1 1 calc R U . . .
H16C H -0.0386 0.6357 0.2402 0.113 Uiso 1 1 calc R U . . .
C17 C 0.2649(5) 0.6773(3) 0.3686(3) 0.0655(13) Uani 1 1 d . . . . .
H17A H 0.2386 0.7265 0.3363 0.098 Uiso 1 1 calc R U . . .
H17B H 0.3574 0.6820 0.3957 0.098 Uiso 1 1 calc R U . . .
H17C H 0.2100 0.6714 0.4091 0.098 Uiso 1 1 calc R U . . .
C18 C 0.4216(4) 0.5097(4) 0.3995(3) 0.0777(16) Uani 1 1 d . . . . .
H18A H 0.3842 0.4717 0.4336 0.117 Uiso 1 1 calc R U . . .
H18B H 0.4504 0.5595 0.4301 0.117 Uiso 1 1 calc R U . . .
H18C H 0.4970 0.4842 0.3825 0.117 Uiso 1 1 calc R U . . .
C19 C 0.2980(9) 0.3864(3) 0.2650(4) 0.114(3) Uani 1 1 d . . . . .
H19A H 0.3901 0.3774 0.2910 0.170 Uiso 1 1 calc R U . . .
H19B H 0.2829 0.3660 0.2095 0.170 Uiso 1 1 calc R U . . .
H19C H 0.2407 0.3573 0.2951 0.170 Uiso 1 1 calc R U . . .
C20 C 0.0577(6) 0.4789(4) 0.1469(3) 0.0878(18) Uani 1 1 d . . . . .
H20A H -0.0236 0.4714 0.1671 0.132 Uiso 1 1 calc R U . . .
H20B H 0.0891 0.4258 0.1319 0.132 Uiso 1 1 calc R U . . .
H20C H 0.0406 0.5146 0.0995 0.132 Uiso 1 1 calc R U . . .
C21 C 0.5158(3) 0.6366(2) 0.2885(2) 0.0399(8) Uani 1 1 d . . . . .
C22 C 0.6085(3) 0.6632(2) 0.3381(2) 0.0400(8) Uani 1 1 d . . . . .
C23 C 0.7222(3) 0.6911(2) 0.3953(2) 0.0413(8) Uani 1 1 d . . . . .
C24 C 0.7259(3) 0.6852(2) 0.4755(2) 0.0391(8) Uani 1 1 d . . . . .
H24 H 0.6528 0.6641 0.4949 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8362(4) 0.7100(3) 0.5277(3) 0.0590(11) Uani 1 1 d . . . . .
H25 H 0.8393 0.7059 0.5842 0.071 Uiso 1 1 calc R U . . .
C26 C 0.9420(4) 0.7405(3) 0.5014(3) 0.0555(11) Uani 1 1 d . . . . .
H26 H 1.0187 0.7570 0.5386 0.067 Uiso 1 1 calc R U . . .
C27 C 0.9350(4) 0.7468(3) 0.4202(3) 0.0564(11) Uani 1 1 d . . . . .
H27 H 1.0075 0.7688 0.4009 0.068 Uiso 1 1 calc R U . . .
C28 C 0.2880(3) 0.7083(2) 0.1744(2) 0.0415(8) Uani 1 1 d . . . . .
C29 C 0.2455(3) 0.7769(2) 0.1602(2) 0.0431(9) Uani 1 1 d . . . . .
C30 C 0.1913(3) 0.8574(2) 0.1401(2) 0.0428(8) Uani 1 1 d . . . . .
C31 C 0.2441(4) 0.9068(2) 0.0884(3) 0.0521(10) Uani 1 1 d . . . . .
H31 H 0.3170 0.8888 0.0668 0.062 Uiso 1 1 calc R U . . .
C32 C 0.1900(5) 0.9814(3) 0.0690(3) 0.0717(13) Uani 1 1 d . . . . .
H32 H 0.2263 1.0163 0.0343 0.086 Uiso 1 1 calc R U . . .
C33 C 0.0847(5) 1.0066(3) 0.0986(3) 0.0695(13) Uani 1 1 d . . . . .
H33 H 0.0458 1.0583 0.0843 0.083 Uiso 1 1 calc R U . . .
C34 C 0.0360(4) 0.9557(3) 0.1496(3) 0.0646(12) Uani 1 1 d . . . . .
H34 H -0.0380 0.9735 0.1702 0.078 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 C21 2.097(4) . ?
Ti1 C28 2.103(4) . ?
Ti1 C1A 2.354(9) . ?
Ti1 C2A 2.390(9) . ?
Ti1 C5A 2.40(2) . ?
Ti1 C5B 2.40(3) . ?
Ti1 C15 2.407(4) . ?
Ti1 C14 2.412(4) . ?
Ti1 C13 2.418(3) . ?
Ti1 C12 2.419(3) . ?
Ti1 C11 2.428(3) . ?
Ti1 C4B 2.433(13) . ?
N1 C27 1.363(5) . ?
N1 C23 1.374(5) . ?
N2 C30 1.356(5) . ?
N2 C34 1.366(6) . ?
C1A C2A 1.429(14) . ?
C1A C5A 1.45(2) . ?
C1A C6A 1.54(2) . ?
C2A C3A 1.373(13) . ?
C2A C7A 1.508(12) . ?
C3A C4A 1.415(10) . ?
C3A C8A 1.512(11) . ?
C4A C5A 1.440(16) . ?
C4A C9A 1.529(13) . ?
C5A C10A 1.55(2) . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C1B C2B 1.429(15) . ?
C1B C6B 1.45(4) . ?
C1B C5B 1.45(4) . ?
C2B C3B 1.404(18) . ?
C2B C7B 1.537(18) . ?
C3B C4B 1.41(2) . ?
C3B C8B 1.50(2) . ?
C4B C5B 1.33(3) . ?
C4B C9B 1.40(2) . ?
C5B C10B 1.43(5) . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 C15 1.398(5) . ?
C11 C12 1.410(5) . ?
C11 C16 1.501(5) . ?
C12 C13 1.406(5) . ?
C12 C17 1.498(5) . ?
C13 C14 1.401(6) . ?
C13 C18 1.494(5) . ?
C14 C15 1.434(6) . ?
C14 C19 1.511(6) . ?
C15 C20 1.514(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.224(5) . ?
C22 C23 1.443(5) . ?
C23 C24 1.352(5) . ?
C24 C25 1.361(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.360(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.364(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.214(5) . ?
C29 C30 1.447(5) . ?
C30 C31 1.383(5) . ?
C31 C32 1.358(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.354(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.367(7) . ?
C33 H33 0.9500 . ?
C34 H34 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
C21 Ti1 C28 90.30(14) . . ?
C21 Ti1 C1A 89.5(3) . . ?
C28 Ti1 C1A 81.8(3) . . ?
C21 Ti1 C2A 77.4(2) . . ?
C28 Ti1 C2A 114.5(3) . . ?
C1A Ti1 C2A 35.1(3) . . ?
C21 Ti1 C5A 125.0(5) . . ?
C28 Ti1 C5A 81.7(3) . . ?
C1A Ti1 C5A 35.5(6) . . ?
C2A Ti1 C5A 58.0(5) . . ?
C21 Ti1 C5B 127.4(8) . . ?
C28 Ti1 C5B 88.9(6) . . ?
C21 Ti1 C15 133.46(13) . . ?
C28 Ti1 C15 101.73(14) . . ?
C1A Ti1 C15 136.4(3) . . ?
C2A Ti1 C15 132.8(3) . . ?
C5A Ti1 C15 101.3(5) . . ?
C5B Ti1 C15 97.9(8) . . ?
C21 Ti1 C14 107.44(14) . . ?
C28 Ti1 C14 131.02(14) . . ?
C1A Ti1 C14 141.3(3) . . ?
C2A Ti1 C14 113.8(3) . . ?
C5A Ti1 C14 118.6(4) . . ?
C5B Ti1 C14 112.2(7) . . ?
C15 Ti1 C14 34.61(14) . . ?
C21 Ti1 C13 77.73(13) . . ?
C28 Ti1 C13 116.81(13) . . ?
C1A Ti1 C13 157.0(3) . . ?
C2A Ti1 C13 122.3(3) . . ?
C5A Ti1 C13 152.3(4) . . ?
C5B Ti1 C13 145.6(6) . . ?
C15 Ti1 C13 56.60(12) . . ?
C14 Ti1 C13 33.73(13) . . ?
C21 Ti1 C12 81.22(12) . . ?
C28 Ti1 C12 83.34(13) . . ?
C1A Ti1 C12 162.5(3) . . ?
C2A Ti1 C12 152.0(2) . . ?
C5A Ti1 C12 149.7(5) . . ?
C5B Ti1 C12 150.5(9) . . ?
C15 Ti1 C12 56.38(12) . . ?
C14 Ti1 C12 56.25(13) . . ?
C13 Ti1 C12 33.79(12) . . ?
C21 Ti1 C11 113.66(13) . . ?
C28 Ti1 C11 74.74(13) . . ?
C1A Ti1 C11 146.7(2) . . ?
C2A Ti1 C11 166.3(3) . . ?
C5A Ti1 C11 116.2(5) . . ?
C5B Ti1 C11 116.7(9) . . ?
C15 Ti1 C11 33.62(13) . . ?
C14 Ti1 C11 56.28(13) . . ?
C13 Ti1 C11 56.03(12) . . ?
C12 Ti1 C11 33.81(11) . . ?
C21 Ti1 C4B 119.6(4) . . ?
C28 Ti1 C4B 120.9(4) . . ?
C5B Ti1 C4B 32.1(7) . . ?
C15 Ti1 C4B 92.3(3) . . ?
C14 Ti1 C4B 89.7(4) . . ?
C13 Ti1 C4B 118.6(4) . . ?
C12 Ti1 C4B 145.3(4) . . ?
C11 Ti1 C4B 123.4(3) . . ?
C27 N1 C23 118.1(4) . . ?
C30 N2 C34 116.0(4) . . ?
C2A C1A C5A 107.2(11) . . ?
C2A C1A C6A 133.0(10) . . ?
C5A C1A C6A 119.6(10) . . ?
C2A C1A Ti1 73.8(5) . . ?
C5A C1A Ti1 73.8(10) . . ?
C6A C1A Ti1 121.7(7) . . ?
C3A C2A C1A 109.8(7) . . ?
C3A C2A C7A 127.6(11) . . ?
C1A C2A C7A 121.9(12) . . ?
C3A C2A Ti1 75.4(4) . . ?
C1A C2A Ti1 71.1(5) . . ?
C7A C2A Ti1 127.0(6) . . ?
C2A C3A C4A 108.2(8) . . ?
C2A C3A C8A 121.1(10) . . ?
C4A C3A C8A 129.6(9) . . ?
C2A C3A Ti1 71.6(5) . . ?
C4A C3A Ti1 73.8(4) . . ?
C8A C3A Ti1 129.4(5) . . ?
C3A C4A C5A 109.2(12) . . ?
C3A C4A C9A 122.4(9) . . ?
C5A C4A C9A 126.6(10) . . ?
C3A C4A Ti1 72.5(4) . . ?
C5A C4A Ti1 70.5(9) . . ?
C9A C4A Ti1 135.5(6) . . ?
C4A C5A C1A 105.5(14) . . ?
C4A C5A C10A 122.6(15) . . ?
C1A C5A C10A 131.5(13) . . ?
C4A C5A Ti1 74.9(9) . . ?
C1A C5A Ti1 70.7(9) . . ?
C10A C5A Ti1 124.6(13) . . ?
C1A C6A H6A1 109.5 . . ?
C1A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C1A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C2A C7A H7A1 109.5 . . ?
C2A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C2A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C3A C8A H8A1 109.5 . . ?
C3A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C3A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C4A C9A H9A1 109.5 . . ?
C4A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C4A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C2B C1B C6B 121.1(17) . . ?
C2B C1B C5B 104(2) . . ?
C6B C1B C5B 134.2(19) . . ?
C2B C1B Ti1 73.4(7) . . ?
C6B C1B Ti1 127.9(14) . . ?
C5B C1B Ti1 69.1(16) . . ?
C3B C2B C1B 108.5(15) . . ?
C3B C2B C7B 120.9(15) . . ?
C1B C2B C7B 129.7(14) . . ?
C3B C2B Ti1 71.6(8) . . ?
C1B C2B Ti1 73.3(8) . . ?
C7B C2B Ti1 129.3(7) . . ?
C2B C3B C4B 108.0(12) . . ?
C2B C3B C8B 121.9(18) . . ?
C4B C3B C8B 129.8(18) . . ?
C2B C3B Ti1 75.4(7) . . ?
C4B C3B Ti1 72.6(8) . . ?
C8B C3B Ti1 123.1(9) . . ?
C5B C4B C9B 119.8(19) . . ?
C5B C4B C3B 108.4(19) . . ?
C9B C4B C3B 129.7(17) . . ?
C5B C4B Ti1 72.5(15) . . ?
C9B C4B Ti1 132.5(10) . . ?
C3B C4B Ti1 73.7(7) . . ?
C4B C5B C10B 141(3) . . ?
C4B C5B C1B 111(3) . . ?
C10B C5B C1B 108(2) . . ?
C4B C5B Ti1 75.4(16) . . ?
C10B C5B Ti1 118(2) . . ?
C1B C5B Ti1 76.5(15) . . ?
C1B C6B H6B1 109.5 . . ?
C1B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C1B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C2B C7B H7B1 109.5 . . ?
C2B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C2B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C3B C8B H8B1 109.5 . . ?
C3B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C3B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C4B C9B H9B1 109.5 . . ?
C4B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C4B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C15 C11 C12 108.6(3) . . ?
C15 C11 C16 124.5(4) . . ?
C12 C11 C16 126.2(4) . . ?
C15 C11 Ti1 72.4(2) . . ?
C12 C11 Ti1 72.74(18) . . ?
C16 C11 Ti1 128.3(3) . . ?
C13 C12 C11 107.9(3) . . ?
C13 C12 C17 126.8(3) . . ?
C11 C12 C17 125.1(4) . . ?
C13 C12 Ti1 73.04(19) . . ?
C11 C12 Ti1 73.44(19) . . ?
C17 C12 Ti1 122.7(3) . . ?
C14 C13 C12 108.5(3) . . ?
C14 C13 C18 125.1(4) . . ?
C12 C13 C18 125.9(4) . . ?
C14 C13 Ti1 72.9(2) . . ?
C12 C13 Ti1 73.2(2) . . ?
C18 C13 Ti1 126.3(3) . . ?
C13 C14 C15 107.6(3) . . ?
C13 C14 C19 124.5(4) . . ?
C15 C14 C19 126.4(5) . . ?
C13 C14 Ti1 73.4(2) . . ?
C15 C14 Ti1 72.5(2) . . ?
C19 C14 Ti1 130.8(3) . . ?
C11 C15 C14 107.4(3) . . ?
C11 C15 C20 123.8(4) . . ?
C14 C15 C20 127.1(4) . . ?
C11 C15 Ti1 74.0(2) . . ?
C14 C15 Ti1 72.9(2) . . ?
C20 C15 Ti1 130.3(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Ti1 178.9(3) . . ?
C21 C22 C23 176.8(4) . . ?
C24 C23 N1 121.5(3) . . ?
C24 C23 C22 120.3(3) . . ?
N1 C23 C22 118.2(3) . . ?
C23 C24 C25 118.7(4) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 121.8(4) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 118.2(4) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
N1 C27 C26 121.7(4) . . ?
N1 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 Ti1 178.1(3) . . ?
C28 C29 C30 177.5(4) . . ?
N2 C30 C31 122.5(4) . . ?
N2 C30 C29 117.7(3) . . ?
C31 C30 C29 119.8(3) . . ?
C32 C31 C30 118.9(4) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C33 C32 C31 120.7(5) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 118.4(4) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
N2 C34 C33 123.6(4) . . ?
N2 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?

_refine_diff_density_max         1.050
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_d8-0645_a
_database_code_depnum_ccdc_archive 'CCDC 1571229'
_audit_update_record             
;
2017-08-28 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H40 Cu F6 N2 O P Ti'
_chemical_formula_weight         749.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.5015(7)
_cell_length_b                   15.9769(8)
_cell_length_c                   15.0401(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.672(2)
_cell_angle_gamma                90
_cell_volume                     3355.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      30.53

_exptl_crystal_description       column
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.541
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.131
_exptl_absorpt_coefficient_mu    0.983
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8431
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            102006
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.937
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6942
_reflns_number_gt                6180
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+2.2810P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6942
_refine_ls_number_parameters     495
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.51558(2) 0.48511(2) 0.24503(2) 0.01418(8) Uani 1 1 d . . . . .
Ti1 Ti 0.51364(2) 0.30269(2) 0.24325(2) 0.00874(9) Uani 1 1 d . . . . .
P1 P 0.49245(3) 0.84786(3) 0.27203(3) 0.01639(12) Uani 1 1 d . . . . .
F1 F 0.5886(3) 0.79611(17) 0.3184(3) 0.0284(7) Uani 0.839(3) 1 d . U P A 1
F2 F 0.46691(18) 0.84703(16) 0.36935(16) 0.0322(5) Uani 0.839(3) 1 d . U P A 1
F3 F 0.39749(14) 0.90081(15) 0.22857(13) 0.0308(5) Uani 0.839(3) 1 d . U P A 1
F4 F 0.52078(14) 0.8527(2) 0.17692(12) 0.0523(7) Uani 0.839(3) 1 d . U P A 1
F5 F 0.55102(14) 0.93394(11) 0.30367(15) 0.0404(5) Uani 0.839(3) 1 d . U P A 1
F6 F 0.43503(14) 0.76496(13) 0.2418(2) 0.0496(6) Uani 0.839(3) 1 d . U P A 1
O1W O 0.52834(13) 0.60416(10) 0.23282(13) 0.0144(4) Uani 0.839(3) 1 d D U P A 1
F1A F 0.5951(18) 0.8231(9) 0.3198(18) 0.028(3) Uani 0.161(3) 1 d . U P A 2
F2A F 0.4706(10) 0.8826(8) 0.3573(9) 0.037(2) Uani 0.161(3) 1 d . U P A 2
F3A F 0.3798(6) 0.8603(6) 0.2152(6) 0.0178(17) Uani 0.161(3) 1 d . U P A 2
F4A F 0.5011(6) 0.7950(7) 0.1796(6) 0.0279(19) Uani 0.161(3) 1 d . U P A 2
F5A F 0.5235(7) 0.9254(6) 0.2385(8) 0.040(2) Uani 0.161(3) 1 d . U P A 2
F6A F 0.4509(7) 0.7508(6) 0.2972(7) 0.0288(19) Uani 0.161(3) 1 d . U P A 2
O1WA O 0.5033(8) 0.6030(6) 0.2669(8) 0.0244(12) Uani 0.161(3) 1 d D U P A 2
H1W H 0.5617(14) 0.6287(16) 0.2835(14) 0.040 Uiso 1 1 d D U . . .
H2W H 0.4723(14) 0.6308(16) 0.2154(15) 0.040 Uiso 1 1 d D U . . .
N1 N 0.67677(11) 0.60758(9) 0.38968(11) 0.0129(3) Uani 1 1 d . . . . .
N2 N 0.33537(11) 0.60916(9) 0.13460(11) 0.0143(3) Uani 1 1 d . . . . .
C1 C 0.55056(14) 0.30458(12) 0.09527(13) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.63509(14) 0.32920(12) 0.16247(13) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.66594(13) 0.26061(12) 0.22380(13) 0.0150(4) Uani 1 1 d . . . . .
C4 C 0.60199(13) 0.19313(11) 0.19285(13) 0.0144(4) Uani 1 1 d . . . . .
C5 C 0.52861(13) 0.22101(12) 0.11485(12) 0.0150(4) Uani 1 1 d . . . . .
C6 C 0.50136(17) 0.35125(15) 0.00878(14) 0.0288(5) Uani 1 1 d . . . . .
H6A H 0.5125 0.4114 0.0189 0.043 Uiso 1 1 calc R U . . .
H6B H 0.4324 0.3399 -0.0070 0.043 Uiso 1 1 calc R U . . .
H6C H 0.5271 0.3328 -0.0419 0.043 Uiso 1 1 calc R U . . .
C7 C 0.68963(17) 0.40856(13) 0.15965(17) 0.0274(5) Uani 1 1 d . . . . .
H7A H 0.7268 0.4028 0.1144 0.041 Uiso 1 1 calc R U . . .
H7B H 0.7331 0.4194 0.2208 0.041 Uiso 1 1 calc R U . . .
H7C H 0.6446 0.4553 0.1419 0.041 Uiso 1 1 calc R U . . .
C8 C 0.75634(14) 0.25669(15) 0.30155(14) 0.0247(5) Uani 1 1 d . . . . .
H8A H 0.8047 0.2242 0.2820 0.037 Uiso 1 1 calc R U . . .
H8B H 0.7429 0.2298 0.3553 0.037 Uiso 1 1 calc R U . . .
H8C H 0.7803 0.3135 0.3180 0.037 Uiso 1 1 calc R U . . .
C9 C 0.62305(17) 0.10369(12) 0.22253(16) 0.0246(5) Uani 1 1 d . . . . .
H9A H 0.5627 0.0736 0.2161 0.037 Uiso 1 1 calc R U . . .
H9B H 0.6611 0.1021 0.2872 0.037 Uiso 1 1 calc R U . . .
H9C H 0.6591 0.0771 0.1837 0.037 Uiso 1 1 calc R U . . .
C10 C 0.45263(15) 0.16881(14) 0.05130(14) 0.0256(5) Uani 1 1 d . . . . .
H10A H 0.4563 0.1113 0.0746 0.038 Uiso 1 1 calc R U . . .
H10B H 0.4625 0.1689 -0.0106 0.038 Uiso 1 1 calc R U . . .
H10C H 0.3894 0.1922 0.0484 0.038 Uiso 1 1 calc R U . . .
C11 C 0.35945(13) 0.26608(12) 0.26343(13) 0.0144(4) Uani 1 1 d . . . . .
C12 C 0.39971(13) 0.32607(12) 0.33295(13) 0.0150(4) Uani 1 1 d . . . . .
C13 C 0.48298(14) 0.29051(12) 0.39345(13) 0.0150(4) Uani 1 1 d . . . . .
C14 C 0.49512(13) 0.20871(11) 0.36097(13) 0.0141(4) Uani 1 1 d . . . . .
C15 C 0.41704(13) 0.19299(11) 0.28152(13) 0.0139(4) Uani 1 1 d . . . . .
C16 C 0.26697(14) 0.27330(14) 0.18872(14) 0.0230(4) Uani 1 1 d . . . . .
H16A H 0.2777 0.2580 0.1292 0.035 Uiso 1 1 calc R U . . .
H16B H 0.2436 0.3310 0.1859 0.035 Uiso 1 1 calc R U . . .
H16C H 0.2193 0.2355 0.2024 0.035 Uiso 1 1 calc R U . . .
C17 C 0.35610(16) 0.40804(13) 0.34921(15) 0.0232(4) Uani 1 1 d . . . . .
H17A H 0.3230 0.4010 0.3976 0.035 Uiso 1 1 calc R U . . .
H17B H 0.3102 0.4264 0.2920 0.035 Uiso 1 1 calc R U . . .
H17C H 0.4067 0.4502 0.3687 0.035 Uiso 1 1 calc R U . . .
C18 C 0.53900(16) 0.32580(14) 0.48457(13) 0.0252(5) Uani 1 1 d . . . . .
H18A H 0.5322 0.3868 0.4837 0.038 Uiso 1 1 calc R U . . .
H18B H 0.6068 0.3111 0.4955 0.038 Uiso 1 1 calc R U . . .
H18C H 0.5146 0.3025 0.5341 0.038 Uiso 1 1 calc R U . . .
C19 C 0.56533(15) 0.14600(13) 0.41559(14) 0.0224(4) Uani 1 1 d . . . . .
H19A H 0.6308 0.1661 0.4225 0.034 Uiso 1 1 calc R U . . .
H19B H 0.5564 0.0922 0.3831 0.034 Uiso 1 1 calc R U . . .
H19C H 0.5545 0.1389 0.4767 0.034 Uiso 1 1 calc R U . . .
C20 C 0.38484(16) 0.10895(12) 0.23947(15) 0.0228(4) Uani 1 1 d . . . . .
H20A H 0.3392 0.0845 0.2697 0.034 Uiso 1 1 calc R U . . .
H20B H 0.4404 0.0719 0.2480 0.034 Uiso 1 1 calc R U . . .
H20C H 0.3539 0.1157 0.1734 0.034 Uiso 1 1 calc R U . . .
C21 C 0.59968(13) 0.39476(11) 0.32517(12) 0.0122(4) Uani 1 1 d . . . . .
C22 C 0.63460(13) 0.46319(11) 0.35617(12) 0.0128(4) Uani 1 1 d . . . . .
C23 C 0.69898(13) 0.52622(11) 0.40790(12) 0.0121(3) Uani 1 1 d . . . . .
C24 C 0.78232(14) 0.50051(12) 0.47327(13) 0.0165(4) Uani 1 1 d . . . . .
H24 H 0.7956 0.4427 0.4849 0.020 Uiso 1 1 calc R U . . .
C25 C 0.84513(14) 0.56082(12) 0.52080(13) 0.0180(4) Uani 1 1 d . . . . .
H25 H 0.9023 0.5451 0.5655 0.022 Uiso 1 1 calc R U . . .
C26 C 0.82311(13) 0.64453(12) 0.50199(13) 0.0162(4) Uani 1 1 d . . . . .
H26 H 0.8649 0.6872 0.5335 0.019 Uiso 1 1 calc R U . . .
C27 C 0.73886(13) 0.66464(12) 0.43626(12) 0.0150(4) Uani 1 1 d . . . . .
H27 H 0.7244 0.7221 0.4235 0.018 Uiso 1 1 calc R U . . .
C28 C 0.42561(13) 0.39698(11) 0.16746(12) 0.0125(4) Uani 1 1 d . . . . .
C29 C 0.38617(13) 0.46562(11) 0.14451(12) 0.0134(4) Uani 1 1 d . . . . .
C30 C 0.31441(13) 0.52899(11) 0.10866(12) 0.0127(4) Uani 1 1 d . . . . .
C31 C 0.22564(14) 0.50460(12) 0.05118(14) 0.0187(4) Uani 1 1 d . . . . .
H31 H 0.2128 0.4474 0.0352 0.022 Uiso 1 1 calc R U . . .
C32 C 0.15670(14) 0.56523(13) 0.01797(13) 0.0203(4) Uani 1 1 d . . . . .
H32 H 0.0960 0.5504 -0.0216 0.024 Uiso 1 1 calc R U . . .
C33 C 0.17779(14) 0.64770(12) 0.04342(13) 0.0180(4) Uani 1 1 d . . . . .
H33 H 0.1321 0.6907 0.0212 0.022 Uiso 1 1 calc R U . . .
C34 C 0.26695(14) 0.66627(12) 0.10204(13) 0.0162(4) Uani 1 1 d . . . . .
H34 H 0.2803 0.7229 0.1202 0.019 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
Cu1 O1W 1.9245(17) . ?
Cu1 O1WA 1.929(11) . ?
Cu1 C28 2.0551(18) . ?
Cu1 C21 2.0567(17) . ?
Cu1 C22 2.0826(18) . ?
Cu1 C29 2.0908(18) . ?
Cu1 Ti1 2.9147(4) . ?
Ti1 C21 2.0995(18) . ?
Ti1 C28 2.1005(18) . ?
Ti1 C5 2.3888(18) . ?
Ti1 C14 2.3913(18) . ?
Ti1 C3 2.4009(18) . ?
Ti1 C11 2.4084(18) . ?
Ti1 C15 2.4087(18) . ?
Ti1 C4 2.4093(18) . ?
Ti1 C13 2.4251(18) . ?
Ti1 C1 2.4258(18) . ?
Ti1 C12 2.4276(18) . ?
Ti1 C2 2.4317(18) . ?
P1 F5A 1.455(9) . ?
P1 F2A 1.508(13) . ?
P1 F1A 1.52(2) . ?
P1 F6 1.5651(19) . ?
P1 F4 1.5932(18) . ?
P1 F3 1.5977(18) . ?
P1 F2 1.604(2) . ?
P1 F1 1.608(4) . ?
P1 F5 1.6188(18) . ?
P1 F3A 1.638(9) . ?
P1 F4A 1.660(8) . ?
P1 F6A 1.742(9) . ?
O1W H1W 0.877(16) . ?
O1W H2W 0.892(16) . ?
O1WA H1W 0.912(16) . ?
O1WA H2W 0.901(16) . ?
N1 C27 1.339(2) . ?
N1 C23 1.349(2) . ?
N2 C34 1.339(2) . ?
N2 C30 1.349(2) . ?
C1 C2 1.418(3) . ?
C1 C5 1.422(3) . ?
C1 C6 1.502(3) . ?
C2 C3 1.424(3) . ?
C2 C7 1.501(3) . ?
C3 C4 1.416(3) . ?
C3 C8 1.504(3) . ?
C4 C5 1.426(3) . ?
C4 C9 1.504(3) . ?
C5 C10 1.501(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.419(3) . ?
C11 C12 1.422(3) . ?
C11 C16 1.503(3) . ?
C12 C13 1.420(3) . ?
C12 C17 1.503(3) . ?
C13 C14 1.423(3) . ?
C13 C18 1.502(3) . ?
C14 C15 1.429(3) . ?
C14 C19 1.505(3) . ?
C15 C20 1.504(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.242(3) . ?
C22 C23 1.449(2) . ?
C23 C24 1.398(3) . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.242(3) . ?
C29 C30 1.448(3) . ?
C30 C31 1.398(3) . ?
C31 C32 1.385(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 H34 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
O1W Cu1 C28 133.28(7) . . ?
O1WA Cu1 C28 133.8(3) . . ?
O1W Cu1 C21 133.83(7) . . ?
O1WA Cu1 C21 130.8(3) . . ?
C28 Cu1 C21 92.11(8) . . ?
O1W Cu1 C22 99.35(7) . . ?
O1WA Cu1 C22 97.0(3) . . ?
C28 Cu1 C22 127.00(7) . . ?
C21 Cu1 C22 34.90(7) . . ?
O1W Cu1 C29 99.72(7) . . ?
O1WA Cu1 C29 99.4(3) . . ?
C28 Cu1 C29 34.84(7) . . ?
C21 Cu1 C29 126.41(7) . . ?
C22 Cu1 C29 160.51(8) . . ?
O1W Cu1 Ti1 171.22(6) . . ?
O1WA Cu1 Ti1 167.7(4) . . ?
C28 Cu1 Ti1 46.10(5) . . ?
C21 Cu1 Ti1 46.07(5) . . ?
C22 Cu1 Ti1 80.97(5) . . ?
C29 Cu1 Ti1 80.78(5) . . ?
C21 Ti1 C28 89.64(7) . . ?
C21 Ti1 C5 133.46(7) . . ?
C28 Ti1 C5 97.34(7) . . ?
C21 Ti1 C14 99.97(7) . . ?
C28 Ti1 C14 132.74(7) . . ?
C5 Ti1 C14 107.97(7) . . ?
C21 Ti1 C3 81.22(7) . . ?
C28 Ti1 C3 125.38(7) . . ?
C5 Ti1 C3 57.39(6) . . ?
C14 Ti1 C3 101.85(6) . . ?
C21 Ti1 C11 121.40(7) . . ?
C28 Ti1 C11 78.10(7) . . ?
C5 Ti1 C11 105.04(6) . . ?
C14 Ti1 C11 57.34(6) . . ?
C3 Ti1 C11 149.68(7) . . ?
C21 Ti1 C15 131.41(7) . . ?
C28 Ti1 C15 110.13(7) . . ?
C5 Ti1 C15 88.93(6) . . ?
C14 Ti1 C15 34.64(6) . . ?
C3 Ti1 C15 116.03(6) . . ?
C11 Ti1 C15 34.26(6) . . ?
C21 Ti1 C4 114.29(7) . . ?
C28 Ti1 C4 130.33(7) . . ?
C5 Ti1 C4 34.57(6) . . ?
C14 Ti1 C4 87.27(6) . . ?
C3 Ti1 C4 34.25(6) . . ?
C11 Ti1 C4 117.00(6) . . ?
C15 Ti1 C4 86.54(6) . . ?
C21 Ti1 C13 74.87(7) . . ?
C28 Ti1 C13 109.00(7) . . ?
C5 Ti1 C13 142.07(6) . . ?
C14 Ti1 C13 34.35(6) . . ?
C3 Ti1 C13 119.81(6) . . ?
C11 Ti1 C13 56.84(6) . . ?
C15 Ti1 C13 56.92(6) . . ?
C4 Ti1 C13 118.79(6) . . ?
C21 Ti1 C1 106.63(7) . . ?
C28 Ti1 C1 75.26(7) . . ?
C5 Ti1 C1 34.34(6) . . ?
C14 Ti1 C1 141.62(6) . . ?
C3 Ti1 C1 56.87(6) . . ?
C11 Ti1 C1 124.14(7) . . ?
C15 Ti1 C1 121.00(6) . . ?
C4 Ti1 C1 56.80(6) . . ?
C13 Ti1 C1 175.59(7) . . ?
C21 Ti1 C12 87.24(7) . . ?
C28 Ti1 C12 77.65(7) . . ?
C5 Ti1 C12 139.24(6) . . ?
C14 Ti1 C12 57.02(6) . . ?
C3 Ti1 C12 153.81(6) . . ?
C11 Ti1 C12 34.20(6) . . ?
C15 Ti1 C12 56.78(6) . . ?
C4 Ti1 C12 141.83(6) . . ?
C13 Ti1 C12 34.02(6) . . ?
C1 Ti1 C12 149.31(7) . . ?
C21 Ti1 C2 77.02(7) . . ?
C28 Ti1 C2 91.15(7) . . ?
C5 Ti1 C2 56.98(6) . . ?
C14 Ti1 C2 136.11(6) . . ?
C3 Ti1 C2 34.28(6) . . ?
C11 Ti1 C2 158.07(6) . . ?
C15 Ti1 C2 142.43(6) . . ?
C4 Ti1 C2 56.69(6) . . ?
C13 Ti1 C2 145.00(7) . . ?
C1 Ti1 C2 33.93(6) . . ?
C12 Ti1 C2 160.79(7) . . ?
F5A P1 F2A 97.9(7) . . ?
F5A P1 F1A 91.8(8) . . ?
F2A P1 F1A 95.6(11) . . ?
F6 P1 F4 91.51(15) . . ?
F6 P1 F3 89.84(11) . . ?
F4 P1 F3 90.58(10) . . ?
F6 P1 F2 91.24(13) . . ?
F4 P1 F2 177.25(15) . . ?
F3 P1 F2 89.53(11) . . ?
F6 P1 F1 91.23(13) . . ?
F4 P1 F1 90.59(19) . . ?
F3 P1 F1 178.39(18) . . ?
F2 P1 F1 89.3(2) . . ?
F6 P1 F5 179.44(12) . . ?
F4 P1 F5 88.92(14) . . ?
F3 P1 F5 89.78(11) . . ?
F2 P1 F5 88.34(11) . . ?
F1 P1 F5 89.14(13) . . ?
F5A P1 F3A 94.3(5) . . ?
F2A P1 F3A 89.4(6) . . ?
F1A P1 F3A 171.6(7) . . ?
F5A P1 F4A 92.4(6) . . ?
F2A P1 F4A 168.7(6) . . ?
F1A P1 F4A 88.7(10) . . ?
F3A P1 F4A 85.1(4) . . ?
F5A P1 F6A 172.5(6) . . ?
F2A P1 F6A 88.8(6) . . ?
F1A P1 F6A 91.0(7) . . ?
F3A P1 F6A 82.3(4) . . ?
F4A P1 F6A 80.7(5) . . ?
Cu1 O1W H1W 113.8(18) . . ?
Cu1 O1W H2W 113.4(18) . . ?
H1W O1W H2W 107(2) . . ?
Cu1 O1WA H1W 111(2) . . ?
Cu1 O1WA H2W 112(2) . . ?
H1W O1WA H2W 103(2) . . ?
C27 N1 C23 117.38(16) . . ?
C34 N2 C30 117.01(16) . . ?
C2 C1 C5 108.17(16) . . ?
C2 C1 C6 126.64(18) . . ?
C5 C1 C6 124.41(19) . . ?
C2 C1 Ti1 73.26(10) . . ?
C5 C1 Ti1 71.40(10) . . ?
C6 C1 Ti1 129.04(13) . . ?
C1 C2 C3 107.94(16) . . ?
C1 C2 C7 125.10(18) . . ?
C3 C2 C7 126.33(19) . . ?
C1 C2 Ti1 72.81(10) . . ?
C3 C2 Ti1 71.68(10) . . ?
C7 C2 Ti1 128.28(13) . . ?
C4 C3 C2 108.03(16) . . ?
C4 C3 C8 125.43(18) . . ?
C2 C3 C8 126.22(18) . . ?
C4 C3 Ti1 73.20(10) . . ?
C2 C3 Ti1 74.05(10) . . ?
C8 C3 Ti1 123.66(13) . . ?
C3 C4 C5 108.03(16) . . ?
C3 C4 C9 124.29(18) . . ?
C5 C4 C9 126.00(18) . . ?
C3 C4 Ti1 72.55(10) . . ?
C5 C4 Ti1 71.93(10) . . ?
C9 C4 Ti1 132.82(13) . . ?
C1 C5 C4 107.74(16) . . ?
C1 C5 C10 123.82(18) . . ?
C4 C5 C10 127.35(18) . . ?
C1 C5 Ti1 74.26(10) . . ?
C4 C5 Ti1 73.50(10) . . ?
C10 C5 Ti1 127.36(13) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.08(16) . . ?
C15 C11 C16 124.50(17) . . ?
C12 C11 C16 127.15(18) . . ?
C15 C11 Ti1 72.88(10) . . ?
C12 C11 Ti1 73.64(10) . . ?
C16 C11 Ti1 123.94(13) . . ?
C13 C12 C11 108.10(16) . . ?
C13 C12 C17 124.54(18) . . ?
C11 C12 C17 126.84(18) . . ?
C13 C12 Ti1 72.89(10) . . ?
C11 C12 Ti1 72.16(10) . . ?
C17 C12 Ti1 127.16(13) . . ?
C12 C13 C14 108.08(16) . . ?
C12 C13 C18 126.27(18) . . ?
C14 C13 C18 124.87(18) . . ?
C12 C13 Ti1 73.09(10) . . ?
C14 C13 Ti1 71.52(10) . . ?
C18 C13 Ti1 129.05(13) . . ?
C13 C14 C15 107.76(16) . . ?
C13 C14 C19 123.54(18) . . ?
C15 C14 C19 127.30(17) . . ?
C13 C14 Ti1 74.13(10) . . ?
C15 C14 Ti1 73.35(10) . . ?
C19 C14 Ti1 128.87(13) . . ?
C11 C15 C14 107.94(16) . . ?
C11 C15 C20 123.68(18) . . ?
C14 C15 C20 126.48(17) . . ?
C11 C15 Ti1 72.86(10) . . ?
C14 C15 Ti1 72.02(10) . . ?
C20 C15 Ti1 133.14(13) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Cu1 73.69(11) . . ?
C22 C21 Ti1 162.70(15) . . ?
Cu1 C21 Ti1 89.05(7) . . ?
C21 C22 C23 162.19(18) . . ?
C21 C22 Cu1 71.40(11) . . ?
C23 C22 Cu1 126.04(13) . . ?
N1 C23 C24 122.65(17) . . ?
N1 C23 C22 118.47(16) . . ?
C24 C23 C22 118.87(16) . . ?
C25 C24 C23 118.81(17) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 118.87(17) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 118.64(17) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
N1 C27 C26 123.65(17) . . ?
N1 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C29 C28 Cu1 74.15(11) . . ?
C29 C28 Ti1 161.97(15) . . ?
Cu1 C28 Ti1 89.07(7) . . ?
C28 C29 C30 162.16(19) . . ?
C28 C29 Cu1 71.01(11) . . ?
C30 C29 Cu1 125.42(13) . . ?
N2 C30 C31 122.76(17) . . ?
N2 C30 C29 118.23(16) . . ?
C31 C30 C29 118.98(17) . . ?
C32 C31 C30 118.84(18) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C33 C32 C31 118.84(18) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 118.59(17) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
N2 C34 C33 123.94(18) . . ?
N2 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W N1 0.877(16) 2.00(2) 2.731(2) 140(2) .
O1WA H1W N1 0.912(16) 2.00(2) 2.689(11) 131(2) .
O1W H2W F6 0.892(16) 2.27(2) 2.924(3) 130(2) .
O1W H2W N2 0.892(16) 2.06(2) 2.790(2) 139(2) .
O1WA H2W N2 0.901(16) 2.06(2) 2.699(10) 127(2) .
C26 H26 F4A 0.95 2.54 3.317(9) 138.9 4_676
C27 H27 F1 0.95 2.47 3.197(4) 133.4 .
C34 H34 F6 0.95 2.57 3.175(3) 121.7 .

_refine_diff_density_max         0.657
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.145

