# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_sh30_a
_database_code_depnum_ccdc_archive 'CCDC 1522531'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.
2017-03-06 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            'C47 H62 N6 Ti'
_chemical_formula_weight         758.92

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      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                   10.2323(6)
_cell_length_b                   13.2844(7)
_cell_length_c                   16.9919(9)
_cell_angle_alpha                100.164(3)
_cell_angle_beta                 104.521(2)
_cell_angle_gamma                95.151(2)
_cell_volume                     2179.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.20

_exptl_crystal_description       Block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.235
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7041
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29680
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.804
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8887
_reflns_number_gt                6756
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0517P)²+0.7523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8887
_refine_ls_number_parameters     547
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1066
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_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
Ti Ti 0.48010(3) 0.37168(2) 0.74467(2) 0.02786(10) Uani 1 1 d . . . . .
N1 N 0.54859(15) 0.25421(11) 0.80225(9) 0.0312(3) Uani 1 1 d . . . . .
N2 N 0.66750(15) 0.43729(12) 0.81923(9) 0.0317(3) Uani 1 1 d . . . . .
N3 N 0.49585(15) 0.52383(12) 0.73875(9) 0.0320(3) Uani 1 1 d . . . . .
N4 N 0.30605(14) 0.37915(11) 0.65418(9) 0.0300(3) Uani 1 1 d . . . . .
N5 N 0.66351(17) 0.32124(14) 0.60592(11) 0.0439(4) Uani 1 1 d . . . . .
N6 N 0.33902(17) 0.47140(13) 0.89440(10) 0.0409(4) Uani 1 1 d . . . . .
C1 C 0.3773(3) 0.0303(2) 0.57212(15) 0.0660(7) Uani 1 1 d . . . . .
H1A H 0.3878 -0.0423 0.5669 0.099 Uiso 1 1 calc R U . . .
H1B H 0.3958 0.0547 0.5249 0.099 Uiso 1 1 calc R U . . .
H1C H 0.2849 0.0390 0.5737 0.099 Uiso 1 1 calc R U . . .
C2 C 0.6209(3) 0.0733(2) 0.65593(16) 0.0755(8) Uani 1 1 d . . . . .
H2A H 0.6831 0.1199 0.7038 0.113 Uiso 1 1 calc R U . . .
H2B H 0.6427 0.0853 0.6057 0.113 Uiso 1 1 calc R U . . .
H2C H 0.6299 0.0024 0.6609 0.113 Uiso 1 1 calc R U . . .
C3 C 0.4771(3) 0.09211(17) 0.65194(14) 0.0529(6) Uani 1 1 d . . . . .
H3 H 0.4741 0.1659 0.6499 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4413(2) 0.07675(15) 0.73087(13) 0.0427(5) Uani 1 1 d . . . . .
C5 C 0.3779(3) -0.01915(17) 0.73428(15) 0.0575(6) Uani 1 1 d . . . . .
H5 H 0.3569 -0.0730 0.6871 0.069 Uiso 1 1 calc R U . . .
C6 C 0.3454(3) -0.03695(18) 0.80442(16) 0.0606(7) Uani 1 1 d . . . . .
H6 H 0.3054 -0.1028 0.8060 0.073 Uiso 1 1 calc R U . . .
C7 C 0.3719(2) 0.04263(18) 0.87273(15) 0.0523(6) Uani 1 1 d . . . . .
H7 H 0.3466 0.0309 0.9202 0.063 Uiso 1 1 calc R U . . .
C8 C 0.4352(2) 0.14038(15) 0.87321(12) 0.0395(5) Uani 1 1 d . . . . .
C9 C 0.4580(2) 0.22534(17) 0.95056(12) 0.0445(5) Uani 1 1 d . . . . .
H9 H 0.5032 0.2889 0.9403 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5505(3) 0.1987(2) 1.02775(15) 0.0668(7) Uani 1 1 d . . . . .
H10A H 0.5082 0.1367 1.0393 0.100 Uiso 1 1 calc R U . . .
H10B H 0.5640 0.2554 1.0749 0.100 Uiso 1 1 calc R U . . .
H10C H 0.6379 0.1871 1.0180 0.100 Uiso 1 1 calc R U . . .
C11 C 0.3221(3) 0.2485(2) 0.96655(15) 0.0604(7) Uani 1 1 d . . . . .
H11A H 0.2650 0.2669 0.9179 0.091 Uiso 1 1 calc R U . . .
H11B H 0.3387 0.3054 1.0138 0.091 Uiso 1 1 calc R U . . .
H11C H 0.2765 0.1877 0.9781 0.091 Uiso 1 1 calc R U . . .
C12 C 0.47401(18) 0.15706(14) 0.80214(12) 0.0334(4) Uani 1 1 d . . . . .
C13 C 0.68466(18) 0.27225(15) 0.84929(11) 0.0327(4) Uani 1 1 d . . . . .
C14 C 0.7581(2) 0.20121(17) 0.88597(13) 0.0452(5) Uani 1 1 d . . . . .
H14 H 0.7158 0.1333 0.8794 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8931(2) 0.22982(19) 0.93211(14) 0.0500(5) Uani 1 1 d . . . . .
H15 H 0.9414 0.1809 0.9562 0.060 Uiso 1 1 calc R U . . .
C16 C 0.9572(2) 0.32925(18) 0.94310(13) 0.0467(5) Uani 1 1 d . . . . .
H16 H 1.0482 0.3482 0.9753 0.056 Uiso 1 1 calc R U . . .
C17 C 0.88703(19) 0.40098(16) 0.90650(12) 0.0383(5) Uani 1 1 d . . . . .
H17 H 0.9309 0.4685 0.9135 0.046 Uiso 1 1 calc R U . . .
C18 C 0.75193(18) 0.37366(15) 0.85950(11) 0.0320(4) Uani 1 1 d . . . . .
C19 C 0.7084(2) 0.54059(15) 0.82652(12) 0.0399(5) Uani 1 1 d . . . . .
H19 H 0.7949 0.5746 0.8586 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6129(2) 0.58872(15) 0.78328(12) 0.0399(5) Uani 1 1 d . . . . .
H20 H 0.6253 0.6598 0.7837 0.048 Uiso 1 1 calc R U . . .
C21 C 0.37978(18) 0.56023(14) 0.69622(11) 0.0309(4) Uani 1 1 d . . . . .
C22 C 0.3592(2) 0.66280(15) 0.69807(12) 0.0387(5) Uani 1 1 d . . . . .
H22 H 0.4287 0.7163 0.7297 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2370(2) 0.68620(16) 0.65359(13) 0.0423(5) Uani 1 1 d . . . . .
H23 H 0.2238 0.7555 0.6547 0.051 Uiso 1 1 calc R U . . .
C24 C 0.1340(2) 0.60753(16) 0.60741(13) 0.0418(5) Uani 1 1 d . . . . .
H24 H 0.0512 0.6238 0.5772 0.050 Uiso 1 1 calc R U . . .
C25 C 0.15207(19) 0.50417(15) 0.60522(12) 0.0369(4) Uani 1 1 d . . . . .
H25 H 0.0810 0.4516 0.5739 0.044 Uiso 1 1 calc R U . . .
C26 C 0.27496(18) 0.47840(14) 0.64928(11) 0.0309(4) Uani 1 1 d . . . . .
C27 C 0.21528(17) 0.29599(14) 0.59428(11) 0.0311(4) Uani 1 1 d . . . . .
C28 C 0.21558(19) 0.28110(15) 0.50961(12) 0.0362(4) Uani 1 1 d . . . . .
C29 C 0.1200(2) 0.20439(16) 0.45173(13) 0.0434(5) Uani 1 1 d . . . . .
H29 H 0.1183 0.1951 0.3953 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0285(2) 0.14211(16) 0.47520(13) 0.0471(5) Uani 1 1 d . . . . .
H30 H -0.0368 0.0922 0.4350 0.057 Uiso 1 1 calc R U . . .
C31 C 0.0331(2) 0.15334(16) 0.55842(13) 0.0431(5) Uani 1 1 d . . . . .
H31 H -0.0276 0.1088 0.5743 0.052 Uiso 1 1 calc R U . . .
C32 C 0.12557(18) 0.22909(14) 0.61939(12) 0.0347(4) Uani 1 1 d . . . . .
C33 C 0.1268(2) 0.24066(17) 0.71031(13) 0.0430(5) Uani 1 1 d . . . . .
H33 H 0.2231 0.2604 0.7434 0.052 Uiso 1 1 calc R U . . .
C34 C 0.0742(3) 0.1404(2) 0.73235(16) 0.0657(7) Uani 1 1 d . . . . .
H34A H -0.0227 0.1221 0.7055 0.099 Uiso 1 1 calc R U . . .
H34B H 0.0899 0.1503 0.7921 0.099 Uiso 1 1 calc R U . . .
H34C H 0.1222 0.0853 0.7134 0.099 Uiso 1 1 calc R U . . .
C35 C 0.0499(3) 0.3281(2) 0.73711(15) 0.0617(7) Uani 1 1 d . . . . .
H35A H 0.0857 0.3911 0.7237 0.093 Uiso 1 1 calc R U . . .
H35B H 0.0614 0.3386 0.7965 0.093 Uiso 1 1 calc R U . . .
H35C H -0.0463 0.3102 0.7081 0.093 Uiso 1 1 calc R U . . .
C36 C 0.3185(2) 0.34334(17) 0.47992(12) 0.0449(5) Uani 1 1 d . . . . .
H36 H 0.3842 0.3882 0.5293 0.054 Uiso 1 1 calc R U . . .
C37 C 0.2524(3) 0.4125(2) 0.42302(16) 0.0649(7) Uani 1 1 d . . . . .
H37A H 0.1885 0.3700 0.3737 0.097 Uiso 1 1 calc R U . . .
H37B H 0.3223 0.4520 0.4071 0.097 Uiso 1 1 calc R U . . .
H37C H 0.2043 0.4592 0.4521 0.097 Uiso 1 1 calc R U . . .
C38 C 0.3982(3) 0.2716(2) 0.43489(15) 0.0629(7) Uani 1 1 d . . . . .
H38A H 0.4417 0.2287 0.4714 0.094 Uiso 1 1 calc R U . . .
H38B H 0.4672 0.3128 0.4194 0.094 Uiso 1 1 calc R U . . .
H38C H 0.3361 0.2281 0.3853 0.094 Uiso 1 1 calc R U . . .
C39 C 0.59237(19) 0.33093(15) 0.64799(12) 0.0359(4) Uani 1 1 d . . . . .
C40 C 0.7489(3) 0.3070(2) 0.55020(16) 0.0695(8) Uani 1 1 d . . . . .
H40A H 0.7574 0.2343 0.5362 0.104 Uiso 1 1 calc R U . . .
H40B H 0.8384 0.3464 0.5769 0.104 Uiso 1 1 calc R U . . .
H40C H 0.7082 0.3306 0.5000 0.104 Uiso 1 1 calc R U . . .
C41 C 0.37823(18) 0.42604(15) 0.84331(11) 0.0336(4) Uani 1 1 d . . . . .
C42 C 0.2852(3) 0.52322(19) 0.95831(15) 0.0618(7) Uani 1 1 d . . . . .
H42A H 0.1935 0.4902 0.9515 0.093 Uiso 1 1 calc R U . . .
H42B H 0.2832 0.5950 0.9543 0.093 Uiso 1 1 calc R U . . .
H42C H 0.3427 0.5194 1.0123 0.093 Uiso 1 1 calc R U . . .
C1S C 0.823(3) 0.9300(13) 0.8990(16) 0.223(9) Uani 0.399(9) 1 d D U P A 1
H1S1 H 0.7869 0.8809 0.9270 0.334 Uiso 0.399(9) 1 calc R U P A 1
H1S2 H 0.7508 0.9670 0.8745 0.334 Uiso 0.399(9) 1 calc R U P A 1
H1S3 H 0.8960 0.9787 0.9388 0.334 Uiso 0.399(9) 1 calc R U P A 1
C2S C 0.877(3) 0.8736(17) 0.8322(18) 0.238(9) Uani 0.399(9) 1 d D U P A 1
H2S1 H 0.8055 0.8676 0.7802 0.285 Uiso 0.399(9) 1 calc R U P A 1
H2S2 H 0.9536 0.9208 0.8290 0.285 Uiso 0.399(9) 1 calc R U P A 1
C3S C 0.9187(11) 0.7820(8) 0.8290(9) 0.108(3) Uani 0.399(9) 1 d D U P A 1
H3S1 H 0.8467 0.7331 0.7871 0.130 Uiso 0.399(9) 1 calc R U P A 1
H3S2 H 0.9207 0.7635 0.8825 0.130 Uiso 0.399(9) 1 calc R U P A 1
C4S C 1.035(2) 0.7620(15) 0.813(2) 0.173(6) Uani 0.399(9) 1 d D U P A 1
H4S1 H 1.1099 0.8077 0.8560 0.207 Uiso 0.399(9) 1 calc R U P A 1
H4S2 H 1.0363 0.7800 0.7599 0.207 Uiso 0.399(9) 1 calc R U P A 1
C5S C 1.0673(17) 0.6472(12) 0.8098(8) 0.118(5) Uani 0.399(9) 1 d D U P A 1
H5S1 H 1.0585 0.6255 0.8600 0.177 Uiso 0.399(9) 1 calc R U P A 1
H5S2 H 1.1595 0.6437 0.8053 0.177 Uiso 0.399(9) 1 calc R U P A 1
H5S3 H 1.0034 0.6019 0.7619 0.177 Uiso 0.399(9) 1 calc R U P A 1
C1SB C 0.7284(11) 0.9006(6) 0.8352(8) 0.151(4) Uani 0.601(9) 1 d D U P A 2
H1S4 H 0.7298 0.8442 0.8646 0.227 Uiso 0.601(9) 1 calc R U P A 2
H1S5 H 0.6624 0.8797 0.7812 0.227 Uiso 0.601(9) 1 calc R U P A 2
H1S6 H 0.7034 0.9602 0.8670 0.227 Uiso 0.601(9) 1 calc R U P A 2
C2SB C 0.8631(16) 0.9270(11) 0.8244(14) 0.218(6) Uani 0.601(9) 1 d D U P A 2
H2S3 H 0.8438 0.9249 0.7646 0.262 Uiso 0.601(9) 1 calc R U P A 2
H2S4 H 0.8862 1.0005 0.8506 0.262 Uiso 0.601(9) 1 calc R U P A 2
C3SB C 0.9808(13) 0.8930(12) 0.8417(13) 0.247(6) Uani 0.601(9) 1 d D U P A 2
H3S3 H 1.0371 0.9213 0.8097 0.296 Uiso 0.601(9) 1 calc R U P A 2
H3S4 H 1.0267 0.9198 0.9007 0.296 Uiso 0.601(9) 1 calc R U P A 2
C4SB C 0.975(2) 0.7932(16) 0.8266(17) 0.273(9) Uani 0.601(9) 1 d D U P A 2
H4S3 H 0.9097 0.7727 0.7716 0.327 Uiso 0.601(9) 1 calc R U P A 2
H4S4 H 0.9252 0.7731 0.8650 0.327 Uiso 0.601(9) 1 calc R U P A 2
C5SB C 1.0698(14) 0.7140(12) 0.8239(10) 0.177(6) Uani 0.601(9) 1 d D U P A 2
H5S4 H 1.1596 0.7434 0.8598 0.265 Uiso 0.601(9) 1 calc R U P A 2
H5S5 H 1.0754 0.6926 0.7674 0.265 Uiso 0.601(9) 1 calc R U P A 2
H5S6 H 1.0356 0.6547 0.8427 0.265 Uiso 0.601(9) 1 calc R U P A 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
Ti N2 2.0331(15) . ?
Ti N3 2.0353(16) . ?
Ti N4 2.0636(15) . ?
Ti N1 2.0677(16) . ?
Ti C41 2.2364(18) . ?
Ti C39 2.2484(18) . ?
N1 C13 1.396(2) . ?
N1 C12 1.439(2) . ?
N2 C19 1.373(2) . ?
N2 C18 1.403(2) . ?
N3 C20 1.371(2) . ?
N3 C21 1.401(2) . ?
N4 C26 1.395(2) . ?
N4 C27 1.437(2) . ?
N5 C39 1.141(2) . ?
N5 C40 1.441(2) . ?
N6 C41 1.145(2) . ?
N6 C42 1.435(2) . ?
C1 C3 1.523(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C3 1.502(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 C4 1.518(3) . ?
C3 H3 0.9900 . ?
C4 C5 1.394(3) . ?
C4 C12 1.412(3) . ?
C5 C6 1.368(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.377(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.396(3) . ?
C7 H7 0.9400 . ?
C8 C12 1.408(3) . ?
C8 C9 1.527(3) . ?
C9 C11 1.529(3) . ?
C9 C10 1.531(3) . ?
C9 H9 0.9900 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C13 C14 1.394(3) . ?
C13 C18 1.418(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9400 . ?
C19 C20 1.350(3) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.394(3) . ?
C21 C26 1.423(2) . ?
C22 C23 1.382(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.397(3) . ?
C24 H24 0.9400 . ?
C25 C26 1.398(3) . ?
C25 H25 0.9400 . ?
C27 C32 1.414(3) . ?
C27 C28 1.418(3) . ?
C28 C29 1.395(3) . ?
C28 C36 1.518(3) . ?
C29 C30 1.373(3) . ?
C29 H29 0.9400 . ?
C30 C31 1.384(3) . ?
C30 H30 0.9400 . ?
C31 C32 1.397(3) . ?
C31 H31 0.9400 . ?
C32 C33 1.522(3) . ?
C33 C35 1.528(3) . ?
C33 C34 1.534(3) . ?
C33 H33 0.9900 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C37 1.527(3) . ?
C36 C38 1.534(3) . ?
C36 H36 0.9900 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C1S C2S 1.498(17) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
C1S H1S3 0.9700 . ?
C2S C3S 1.323(14) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C3S C4S 1.327(15) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C4S C5S 1.582(15) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C5S H5S1 0.9700 . ?
C5S H5S2 0.9700 . ?
C5S H5S3 0.9700 . ?
C1SB C2SB 1.455(13) . ?
C1SB H1S4 0.9700 . ?
C1SB H1S5 0.9700 . ?
C1SB H1S6 0.9700 . ?
C2SB C3SB 1.307(14) . ?
C2SB H2S3 0.9800 . ?
C2SB H2S4 0.9800 . ?
C3SB C4SB 1.298(13) . ?
C3SB H3S3 0.9800 . ?
C3SB H3S4 0.9800 . ?
C4SB C5SB 1.495(13) . ?
C4SB H4S3 0.9800 . ?
C4SB H4S4 0.9800 . ?
C5SB H5S4 0.9700 . ?
C5SB H5S5 0.9700 . ?
C5SB H5S6 0.9700 . ?

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 Ti N3 73.96(6) . . ?
N2 Ti N4 150.05(6) . . ?
N3 Ti N4 76.83(6) . . ?
N2 Ti N1 77.04(6) . . ?
N3 Ti N1 149.95(6) . . ?
N4 Ti N1 132.75(6) . . ?
N2 Ti C41 92.30(6) . . ?
N3 Ti C41 82.13(6) . . ?
N4 Ti C41 90.14(6) . . ?
N1 Ti C41 91.37(6) . . ?
N2 Ti C39 84.33(6) . . ?
N3 Ti C39 93.42(6) . . ?
N4 Ti C39 90.98(6) . . ?
N1 Ti C39 91.41(6) . . ?
C41 Ti C39 175.04(7) . . ?
C13 N1 C12 115.35(15) . . ?
C13 N1 Ti 115.89(12) . . ?
C12 N1 Ti 128.75(12) . . ?
C19 N2 C18 122.47(16) . . ?
C19 N2 Ti 119.36(13) . . ?
C18 N2 Ti 118.14(12) . . ?
C20 N3 C21 122.23(16) . . ?
C20 N3 Ti 119.51(13) . . ?
C21 N3 Ti 117.87(11) . . ?
C26 N4 C27 115.97(15) . . ?
C26 N4 Ti 115.47(11) . . ?
C27 N4 Ti 128.53(12) . . ?
C39 N5 C40 177.8(2) . . ?
C41 N6 C42 176.9(2) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C2 C3 C4 110.7(2) . . ?
C2 C3 C1 111.43(19) . . ?
C4 C3 C1 114.49(19) . . ?
C2 C3 H3 106.6 . . ?
C4 C3 H3 106.6 . . ?
C1 C3 H3 106.6 . . ?
C5 C4 C12 118.93(19) . . ?
C5 C4 C3 119.71(19) . . ?
C12 C4 C3 121.33(18) . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.3(2) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 121.6(2) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C12 118.82(19) . . ?
C7 C8 C9 118.51(18) . . ?
C12 C8 C9 122.66(18) . . ?
C8 C9 C11 110.88(18) . . ?
C8 C9 C10 112.35(19) . . ?
C11 C9 C10 109.99(19) . . ?
C8 C9 H9 107.8 . . ?
C11 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C4 119.42(17) . . ?
C8 C12 N1 120.60(16) . . ?
C4 C12 N1 119.98(16) . . ?
C14 C13 N1 126.54(18) . . ?
C14 C13 C18 118.32(18) . . ?
N1 C13 C18 115.14(17) . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.78(19) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.35(19) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 N2 127.05(18) . . ?
C17 C18 C13 120.16(18) . . ?
N2 C18 C13 112.78(16) . . ?
C20 C19 N2 113.69(17) . . ?
C20 C19 H19 123.2 . . ?
N2 C19 H19 123.2 . . ?
C19 C20 N3 113.43(18) . . ?
C19 C20 H20 123.3 . . ?
N3 C20 H20 123.3 . . ?
C22 C21 N3 127.30(17) . . ?
C22 C21 C26 120.48(18) . . ?
N3 C21 C26 112.19(16) . . ?
C23 C22 C21 120.32(18) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.96(19) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.69(19) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 120.49(18) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
N4 C26 C25 126.69(17) . . ?
N4 C26 C21 115.23(16) . . ?
C25 C26 C21 118.06(17) . . ?
C32 C27 C28 119.89(16) . . ?
C32 C27 N4 120.27(16) . . ?
C28 C27 N4 119.84(16) . . ?
C29 C28 C27 118.76(18) . . ?
C29 C28 C36 118.73(17) . . ?
C27 C28 C36 122.49(17) . . ?
C30 C29 C28 121.57(19) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 119.51(19) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 121.73(19) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C27 118.38(18) . . ?
C31 C32 C33 120.55(17) . . ?
C27 C32 C33 121.06(16) . . ?
C32 C33 C35 111.60(18) . . ?
C32 C33 C34 113.64(18) . . ?
C35 C33 C34 110.68(19) . . ?
C32 C33 H33 106.8 . . ?
C35 C33 H33 106.8 . . ?
C34 C33 H33 106.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 C37 112.57(18) . . ?
C28 C36 C38 110.58(19) . . ?
C37 C36 C38 109.52(18) . . ?
C28 C36 H36 108.0 . . ?
C37 C36 H36 108.0 . . ?
C38 C36 H36 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 Ti 170.21(17) . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C41 Ti 167.23(16) . . ?
N6 C42 H42A 109.5 . . ?
N6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 127(2) . . ?
C3S C2S H2S1 105.7 . . ?
C1S C2S H2S1 105.7 . . ?
C3S C2S H2S2 105.7 . . ?
C1S C2S H2S2 105.7 . . ?
H2S1 C2S H2S2 106.1 . . ?
C2S C3S C4S 123.8(16) . . ?
C2S C3S H3S1 106.4 . . ?
C4S C3S H3S1 106.4 . . ?
C2S C3S H3S2 106.4 . . ?
C4S C3S H3S2 106.4 . . ?
H3S1 C3S H3S2 106.4 . . ?
C3S C4S C5S 116.8(16) . . ?
C3S C4S H4S1 108.1 . . ?
C5S C4S H4S1 108.1 . . ?
C3S C4S H4S2 108.1 . . ?
C5S C4S H4S2 108.1 . . ?
H4S1 C4S H4S2 107.3 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C2SB C1SB H1S4 109.5 . . ?
C2SB C1SB H1S5 109.5 . . ?
H1S4 C1SB H1S5 109.5 . . ?
C2SB C1SB H1S6 109.5 . . ?
H1S4 C1SB H1S6 109.5 . . ?
H1S5 C1SB H1S6 109.5 . . ?
C3SB C2SB C1SB 136.7(14) . . ?
C3SB C2SB H2S3 103.0 . . ?
C1SB C2SB H2S3 103.0 . . ?
C3SB C2SB H2S4 103.0 . . ?
C1SB C2SB H2S4 103.0 . . ?
H2S3 C2SB H2S4 105.1 . . ?
C4SB C3SB C2SB 115.3(15) . . ?
C4SB C3SB H3S3 108.5 . . ?
C2SB C3SB H3S3 108.5 . . ?
C4SB C3SB H3S4 108.5 . . ?
C2SB C3SB H3S4 108.5 . . ?
H3S3 C3SB H3S4 107.5 . . ?
C3SB C4SB C5SB 139(2) . . ?
C3SB C4SB H4S3 102.3 . . ?
C5SB C4SB H4S3 102.3 . . ?
C3SB C4SB H4S4 102.3 . . ?
C5SB C4SB H4S4 102.3 . . ?
H4S3 C4SB H4S4 104.9 . . ?
C4SB C5SB H5S4 109.5 . . ?
C4SB C5SB H5S5 109.5 . . ?
H5S4 C5SB H5S5 109.5 . . ?
C4SB C5SB H5S6 109.5 . . ?
H5S4 C5SB H5S6 109.5 . . ?
H5S5 C5SB H5S6 109.5 . . ?

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_sh17_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1522529'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.
2017-03-06 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            'C46 H55 N4 P Ti'
_chemical_formula_weight         742.81

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'
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'

_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                   18.3497(6)
_cell_length_b                   10.3436(3)
_cell_length_c                   25.5974(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.022(2)
_cell_angle_gamma                90
_cell_volume                     4620.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6413
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      24.98

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.252
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7050
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40189
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.719
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8152
_reflns_number_gt                6007
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0657P)²+0.8509P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8152
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Ti Ti 0.34749(2) 0.63303(4) 0.54538(2) 0.03282(13) Uani 1 1 d . . . . .
P P 0.40935(4) 0.80228(6) 0.62155(3) 0.04313(18) Uani 1 1 d . . . . .
N1 N 0.26171(9) 0.70158(18) 0.48236(7) 0.0371(4) Uani 1 1 d . . . . .
N2 N 0.40488(10) 0.72665(18) 0.50100(7) 0.0363(4) Uani 1 1 d . . . . .
N3 N 0.45392(10) 0.55338(18) 0.56600(7) 0.0358(4) Uani 1 1 d . . . . .
N4 N 0.33735(10) 0.47716(17) 0.58943(7) 0.0348(4) Uani 1 1 d . . . . .
C1 C 0.18888(12) 0.6441(2) 0.45322(9) 0.0379(5) Uani 1 1 d . . . . .
C2 C 0.18084(13) 0.5804(2) 0.40289(9) 0.0435(6) Uani 1 1 d . . . . .
C3 C 0.10938(14) 0.5305(3) 0.37396(10) 0.0523(7) Uani 1 1 d . . . . .
H3 H 0.1027 0.4895 0.3400 0.063 Uiso 1 1 calc R U . . .
C4 C 0.04797(14) 0.5403(3) 0.39425(11) 0.0566(7) Uani 1 1 d . . . . .
H4 H 0.0001 0.5057 0.3742 0.068 Uiso 1 1 calc R U . . .
C5 C 0.05695(13) 0.6003(3) 0.44352(11) 0.0523(7) Uani 1 1 d . . . . .
H5 H 0.0149 0.6056 0.4570 0.063 Uiso 1 1 calc R U . . .
C6 C 0.12638(13) 0.6535(2) 0.47396(9) 0.0414(6) Uani 1 1 d . . . . .
C7 C 0.13210(14) 0.7284(3) 0.52628(10) 0.0487(6) Uani 1 1 d . . . . .
H7 H 0.1866 0.7280 0.5490 0.058 Uiso 1 1 calc R U . . .
C8 C 0.1088(2) 0.8684(3) 0.51315(13) 0.0784(9) Uani 1 1 d . . . . .
H8A H 0.1418 0.9077 0.4944 0.118 Uiso 1 1 calc R U . . .
H8B H 0.1139 0.9150 0.5470 0.118 Uiso 1 1 calc R U . . .
H8C H 0.0560 0.8721 0.4897 0.118 Uiso 1 1 calc R U . . .
C9 C 0.08632(16) 0.6679(3) 0.56046(12) 0.0653(8) Uani 1 1 d . . . . .
H9A H 0.0320 0.6749 0.5408 0.098 Uiso 1 1 calc R U . . .
H9B H 0.0976 0.7129 0.5953 0.098 Uiso 1 1 calc R U . . .
H9C H 0.1002 0.5775 0.5670 0.098 Uiso 1 1 calc R U . . .
C10 C 0.24696(14) 0.5642(3) 0.37912(10) 0.0483(6) Uani 1 1 d . . . . .
H10 H 0.2933 0.6015 0.4058 0.058 Uiso 1 1 calc R U . . .
C11 C 0.23250(17) 0.6379(3) 0.32510(11) 0.0670(8) Uani 1 1 d . . . . .
H11A H 0.1899 0.5987 0.2972 0.100 Uiso 1 1 calc R U . . .
H11B H 0.2780 0.6344 0.3135 0.100 Uiso 1 1 calc R U . . .
H11C H 0.2204 0.7273 0.3303 0.100 Uiso 1 1 calc R U . . .
C12 C 0.26388(15) 0.4218(3) 0.37108(11) 0.0618(7) Uani 1 1 d . . . . .
H12A H 0.2187 0.3815 0.3462 0.093 Uiso 1 1 calc R U . . .
H12B H 0.2777 0.3776 0.4062 0.093 Uiso 1 1 calc R U . . .
H12C H 0.3060 0.4160 0.3558 0.093 Uiso 1 1 calc R U . . .
C13 C 0.28326(12) 0.8062(2) 0.45492(9) 0.0370(5) Uani 1 1 d . . . . .
C14 C 0.23323(14) 0.8900(2) 0.41789(10) 0.0466(6) Uani 1 1 d . . . . .
H14 H 0.1800 0.8809 0.4103 0.056 Uiso 1 1 calc R U . . .
C15 C 0.26242(15) 0.9867(3) 0.39240(10) 0.0528(7) Uani 1 1 d . . . . .
H15 H 0.2286 1.0432 0.3677 0.063 Uiso 1 1 calc R U . . .
C16 C 0.34033(15) 1.0008(3) 0.40293(10) 0.0534(7) Uani 1 1 d . . . . .
H16 H 0.3593 1.0667 0.3854 0.064 Uiso 1 1 calc R U . . .
C17 C 0.39084(14) 0.9181(2) 0.43930(10) 0.0460(6) Uani 1 1 d . . . . .
H17 H 0.4440 0.9283 0.4465 0.055 Uiso 1 1 calc R U . . .
C18 C 0.36301(13) 0.8207(2) 0.46498(9) 0.0388(5) Uani 1 1 d . . . . .
C19 C 0.48150(12) 0.7019(2) 0.50927(9) 0.0407(6) Uani 1 1 d . . . . .
H19 H 0.5117 0.7480 0.4919 0.049 Uiso 1 1 calc R U . . .
C20 C 0.50813(13) 0.6052(2) 0.54473(9) 0.0408(6) Uani 1 1 d . . . . .
H20 H 0.5589 0.5753 0.5543 0.049 Uiso 1 1 calc R U . . .
C21 C 0.46944(12) 0.4478(2) 0.60175(9) 0.0359(5) Uani 1 1 d . . . . .
C22 C 0.53874(13) 0.3829(2) 0.62293(9) 0.0437(6) Uani 1 1 d . . . . .
H22 H 0.5821 0.4107 0.6139 0.052 Uiso 1 1 calc R U . . .
C23 C 0.54401(14) 0.2778(2) 0.65712(10) 0.0468(6) Uani 1 1 d . . . . .
H23 H 0.5909 0.2341 0.6713 0.056 Uiso 1 1 calc R U . . .
C24 C 0.48016(13) 0.2366(2) 0.67054(9) 0.0440(6) Uani 1 1 d . . . . .
H24 H 0.4842 0.1655 0.6941 0.053 Uiso 1 1 calc R U . . .
C25 C 0.41062(13) 0.2991(2) 0.64965(9) 0.0399(5) Uani 1 1 d . . . . .
H25 H 0.3675 0.2696 0.6586 0.048 Uiso 1 1 calc R U . . .
C26 C 0.40428(12) 0.4064(2) 0.61510(8) 0.0347(5) Uani 1 1 d . . . . .
C27 C 0.26871(12) 0.4285(2) 0.59886(9) 0.0352(5) Uani 1 1 d . . . . .
C28 C 0.21971(12) 0.3450(2) 0.56002(9) 0.0398(5) Uani 1 1 d . . . . .
C29 C 0.15622(13) 0.2949(2) 0.57132(11) 0.0480(6) Uani 1 1 d . . . . .
H29 H 0.1227 0.2404 0.5454 0.058 Uiso 1 1 calc R U . . .
C30 C 0.14095(14) 0.3230(3) 0.61973(11) 0.0516(7) Uani 1 1 d . . . . .
H30 H 0.0984 0.2857 0.6270 0.062 Uiso 1 1 calc R U . . .
C31 C 0.18804(13) 0.4049(2) 0.65687(10) 0.0473(6) Uani 1 1 d . . . . .
H31 H 0.1770 0.4241 0.6895 0.057 Uiso 1 1 calc R U . . .
C32 C 0.25185(13) 0.4607(2) 0.64766(9) 0.0414(6) Uani 1 1 d . . . . .
C33 C 0.30126(15) 0.5514(3) 0.69068(10) 0.0547(7) Uani 1 1 d . . . . .
H33 H 0.3396 0.5907 0.6755 0.066 Uiso 1 1 calc R U . . .
C34 C 0.34442(19) 0.4798(4) 0.74340(12) 0.0881(11) Uani 1 1 d . . . . .
H34A H 0.3802 0.5384 0.7681 0.132 Uiso 1 1 calc R U . . .
H34B H 0.3723 0.4076 0.7346 0.132 Uiso 1 1 calc R U . . .
H34C H 0.3082 0.4479 0.7610 0.132 Uiso 1 1 calc R U . . .
C35 C 0.25449(18) 0.6604(3) 0.70450(12) 0.0692(8) Uani 1 1 d . . . . .
H35A H 0.2256 0.7042 0.6710 0.104 Uiso 1 1 calc R U . . .
H35B H 0.2887 0.7216 0.7289 0.104 Uiso 1 1 calc R U . . .
H35C H 0.2195 0.6250 0.7224 0.104 Uiso 1 1 calc R U . . .
C36 C 0.23633(13) 0.3063(2) 0.50731(10) 0.0462(6) Uani 1 1 d . . . . .
H36 H 0.2558 0.3840 0.4934 0.055 Uiso 1 1 calc R U . . .
C37 C 0.29861(16) 0.2023(3) 0.51755(11) 0.0657(8) Uani 1 1 d . . . . .
H37A H 0.2819 0.1254 0.5323 0.099 Uiso 1 1 calc R U . . .
H37B H 0.3455 0.2344 0.5437 0.099 Uiso 1 1 calc R U . . .
H37C H 0.3079 0.1813 0.4832 0.099 Uiso 1 1 calc R U . . .
C38 C 0.16520(15) 0.2603(3) 0.46206(10) 0.0609(7) Uani 1 1 d . . . . .
H38A H 0.1481 0.1785 0.4727 0.091 Uiso 1 1 calc R U . . .
H38B H 0.1776 0.2492 0.4281 0.091 Uiso 1 1 calc R U . . .
H38C H 0.1248 0.3241 0.4566 0.091 Uiso 1 1 calc R U . . .
C39 C 0.45809(17) 0.9280(3) 0.59587(12) 0.0646(8) Uani 1 1 d . . . . .
H39A H 0.4856 0.9839 0.6259 0.097 Uiso 1 1 calc R U . . .
H39B H 0.4208 0.9785 0.5683 0.097 Uiso 1 1 calc R U . . .
H39C H 0.4940 0.8889 0.5796 0.097 Uiso 1 1 calc R U . . .
C40 C 0.48707(16) 0.7278(3) 0.67560(11) 0.0651(8) Uani 1 1 d . . . . .
H40A H 0.5227 0.6870 0.6595 0.098 Uiso 1 1 calc R U . . .
H40B H 0.4662 0.6632 0.6945 0.098 Uiso 1 1 calc R U . . .
H40C H 0.5137 0.7935 0.7016 0.098 Uiso 1 1 calc R U . . .
C41 C 0.35656(14) 0.8979(2) 0.65710(10) 0.0447(6) Uani 1 1 d . . . . .
C42 C 0.28482(16) 0.9429(3) 0.62707(11) 0.0575(7) Uani 1 1 d . . . . .
H42 H 0.2638 0.9185 0.5901 0.069 Uiso 1 1 calc R U . . .
C43 C 0.24353(19) 1.0235(3) 0.65078(13) 0.0706(8) Uani 1 1 d . . . . .
H43 H 0.1947 1.0528 0.6299 0.085 Uiso 1 1 calc R U . . .
C44 C 0.27380(19) 1.0607(3) 0.70463(13) 0.0702(9) Uani 1 1 d . . . . .
H44 H 0.2458 1.1153 0.7207 0.084 Uiso 1 1 calc R U . . .
C45 C 0.34527(19) 1.0177(3) 0.73489(12) 0.0660(8) Uani 1 1 d . . . . .
H45 H 0.3662 1.0435 0.7717 0.079 Uiso 1 1 calc R U . . .
C46 C 0.38646(16) 0.9369(3) 0.71159(10) 0.0552(7) Uani 1 1 d . . . . .
H46 H 0.4352 0.9079 0.7327 0.066 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
Ti N1 2.0029(18) . ?
Ti N4 2.0088(18) . ?
Ti N2 2.0194(18) . ?
Ti N3 2.0332(18) . ?
Ti P 2.6049(7) . ?
P C39 1.813(3) . ?
P C41 1.814(3) . ?
P C40 1.822(3) . ?
N1 C13 1.411(3) . ?
N1 C1 1.442(3) . ?
N2 C19 1.379(3) . ?
N2 C18 1.396(3) . ?
N3 C20 1.381(3) . ?
N3 C21 1.396(3) . ?
N4 C26 1.406(3) . ?
N4 C27 1.444(3) . ?
C1 C6 1.408(3) . ?
C1 C2 1.414(3) . ?
C2 C3 1.390(3) . ?
C2 C10 1.525(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.369(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.522(3) . ?
C7 C8 1.518(4) . ?
C7 C9 1.522(3) . ?
C7 H7 0.9900 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C11 1.529(4) . ?
C10 C12 1.533(4) . ?
C10 H10 0.9900 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C14 1.398(3) . ?
C13 C18 1.413(3) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9400 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9400 . ?
C19 C20 1.338(3) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.391(3) . ?
C21 C26 1.408(3) . ?
C22 C23 1.381(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9400 . ?
C25 C26 1.402(3) . ?
C25 H25 0.9400 . ?
C27 C28 1.411(3) . ?
C27 C32 1.416(3) . ?
C28 C29 1.385(3) . ?
C28 C36 1.526(3) . ?
C29 C30 1.383(4) . ?
C29 H29 0.9400 . ?
C30 C31 1.364(3) . ?
C30 H30 0.9400 . ?
C31 C32 1.390(3) . ?
C31 H31 0.9400 . ?
C32 C33 1.515(3) . ?
C33 C35 1.524(4) . ?
C33 C34 1.528(4) . ?
C33 H33 0.9900 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C38 1.528(3) . ?
C36 C37 1.531(4) . ?
C36 H36 0.9900 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 C42 1.384(3) . ?
C41 C46 1.391(3) . ?
C42 C43 1.386(4) . ?
C42 H42 0.9400 . ?
C43 C44 1.372(4) . ?
C43 H43 0.9400 . ?
C44 C45 1.375(4) . ?
C44 H44 0.9400 . ?
C45 C46 1.380(4) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ti N4 123.37(7) . . ?
N1 Ti N2 78.10(7) . . ?
N4 Ti N2 148.83(7) . . ?
N1 Ti N3 143.60(7) . . ?
N4 Ti N3 77.14(7) . . ?
N2 Ti N3 73.38(7) . . ?
N1 Ti P 114.64(6) . . ?
N4 Ti P 102.35(5) . . ?
N2 Ti P 85.21(5) . . ?
N3 Ti P 85.23(5) . . ?
C39 P C41 100.99(12) . . ?
C39 P C40 102.74(15) . . ?
C41 P C40 105.29(12) . . ?
C39 P Ti 111.11(9) . . ?
C41 P Ti 124.43(8) . . ?
C40 P Ti 109.97(9) . . ?
C13 N1 C1 114.59(17) . . ?
C13 N1 Ti 113.63(13) . . ?
C1 N1 Ti 129.97(14) . . ?
C19 N2 C18 123.87(18) . . ?
C19 N2 Ti 120.59(15) . . ?
C18 N2 Ti 115.43(14) . . ?
C20 N3 C21 122.41(18) . . ?
C20 N3 Ti 119.44(15) . . ?
C21 N3 Ti 118.14(14) . . ?
C26 N4 C27 114.94(18) . . ?
C26 N4 Ti 117.44(14) . . ?
C27 N4 Ti 127.61(14) . . ?
C6 C1 C2 120.5(2) . . ?
C6 C1 N1 120.6(2) . . ?
C2 C1 N1 118.84(19) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 C10 118.8(2) . . ?
C1 C2 C10 122.9(2) . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.4(2) . . ?
C5 C6 C7 119.9(2) . . ?
C1 C6 C7 121.6(2) . . ?
C8 C7 C9 110.6(2) . . ?
C8 C7 C6 110.7(2) . . ?
C9 C7 C6 113.4(2) . . ?
C8 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C6 C7 H7 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C11 111.7(2) . . ?
C2 C10 C12 112.2(2) . . ?
C11 C10 C12 110.1(2) . . ?
C2 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 125.9(2) . . ?
C14 C13 C18 118.9(2) . . ?
N1 C13 C18 115.13(19) . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 N2 127.8(2) . . ?
C17 C18 C13 120.3(2) . . ?
N2 C18 C13 111.94(19) . . ?
C20 C19 N2 112.6(2) . . ?
C20 C19 H19 123.7 . . ?
N2 C19 H19 123.7 . . ?
C19 C20 N3 113.6(2) . . ?
C19 C20 H20 123.2 . . ?
N3 C20 H20 123.2 . . ?
C22 C21 N3 127.5(2) . . ?
C22 C21 C26 120.1(2) . . ?
N3 C21 C26 112.37(19) . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.7(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 N4 126.67(19) . . ?
C25 C26 C21 118.9(2) . . ?
N4 C26 C21 114.40(19) . . ?
C28 C27 C32 120.0(2) . . ?
C28 C27 N4 119.61(19) . . ?
C32 C27 N4 120.35(19) . . ?
C29 C28 C27 118.4(2) . . ?
C29 C28 C36 119.8(2) . . ?
C27 C28 C36 121.7(2) . . ?
C30 C29 C28 121.7(2) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 119.6(2) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 121.7(2) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C27 118.5(2) . . ?
C31 C32 C33 118.7(2) . . ?
C27 C32 C33 122.8(2) . . ?
C32 C33 C35 111.9(2) . . ?
C32 C33 C34 111.8(2) . . ?
C35 C33 C34 109.2(2) . . ?
C32 C33 H33 107.9 . . ?
C35 C33 H33 107.9 . . ?
C34 C33 H33 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 C38 113.2(2) . . ?
C28 C36 C37 112.1(2) . . ?
C38 C36 C37 109.2(2) . . ?
C28 C36 H36 107.4 . . ?
C38 C36 H36 107.4 . . ?
C37 C36 H36 107.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P C39 H39A 109.5 . . ?
P C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
P C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P C40 H40A 109.5 . . ?
P C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
P C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 118.2(2) . . ?
C42 C41 P 117.95(19) . . ?
C46 C41 P 123.7(2) . . ?
C41 C42 C43 120.9(3) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.6(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.7(3) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?

_refine_diff_density_max         0.396
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_sh19_a
_database_code_depnum_ccdc_archive 'CCDC 1522530'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.
2017-03-06 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            'C49 H62 N4 O Ti'
_chemical_formula_weight         770.92

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'
Ti Ti 0.2776 0.4457 '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                   13.1179(8)
_cell_length_b                   13.2082(8)
_cell_length_c                   13.7748(8)
_cell_angle_alpha                105.738(3)
_cell_angle_beta                 99.727(3)
_cell_angle_gamma                98.022(3)
_cell_volume                     2220.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      29.48

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.232
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7031
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40966
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.633
_diffrn_reflns_theta_max         26.732
_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             9425
_reflns_number_gt                7781
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0633P)²+0.6280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9425
_refine_ls_number_parameters     609
_refine_ls_number_restraints     392
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_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
Ti Ti 0.34419(2) 0.78717(2) 0.36319(2) 0.02887(9) Uani 1 1 d . . . . .
O O 0.37855(8) 0.85681(9) 0.28810(8) 0.0370(2) Uani 1 1 d . . . . .
N1 N 0.20982(9) 0.83455(10) 0.40138(9) 0.0312(3) Uani 1 1 d . . . . .
N2 N 0.39739(10) 0.89864(10) 0.52031(9) 0.0321(3) Uani 1 1 d . . . . .
N3 N 0.50328(9) 0.77443(10) 0.42386(10) 0.0334(3) Uani 1 1 d . . . . .
N4 N 0.35214(9) 0.63096(10) 0.28934(9) 0.0311(3) Uani 1 1 d . . . . .
C1 C 0.21931(12) 0.91171(12) 0.49432(12) 0.0334(3) Uani 1 1 d . . . . .
C2 C 0.13615(14) 0.95830(14) 0.52832(13) 0.0429(4) Uani 1 1 d . . . . .
H2 H 0.0680 0.9370 0.4860 0.051 Uiso 1 1 calc R U . . .
C3 C 0.15440(15) 1.03483(15) 0.62333(14) 0.0500(4) Uani 1 1 d . . . . .
H3 H 0.0980 1.0647 0.6449 0.060 Uiso 1 1 calc R U . . .
C4 C 0.25453(15) 1.06917(15) 0.68836(14) 0.0504(4) Uani 1 1 d . . . . .
H4 H 0.2651 1.1214 0.7529 0.060 Uiso 1 1 calc R U . . .
C5 C 0.33741(14) 1.02609(14) 0.65744(13) 0.0432(4) Uani 1 1 d . . . . .
H5 H 0.4051 1.0486 0.7007 0.052 Uiso 1 1 calc R U . . .
C6 C 0.32052(12) 0.94853(12) 0.56131(12) 0.0337(3) Uani 1 1 d . . . . .
C7 C 0.49569(12) 0.91174(13) 0.56583(12) 0.0374(3) Uani 1 1 d . . . . .
H7 H 0.5251 0.9623 0.6308 0.045 Uiso 1 1 calc R U . . .
C8 C 0.55597(12) 0.84375(13) 0.51000(13) 0.0381(4) Uani 1 1 d . . . . .
H8 H 0.6285 0.8490 0.5341 0.046 Uiso 1 1 calc R U . . .
C9 C 0.53778(12) 0.69418(13) 0.35677(12) 0.0345(3) Uani 1 1 d . . . . .
C10 C 0.64352(13) 0.68585(16) 0.35769(14) 0.0448(4) Uani 1 1 d . . . . .
H10 H 0.6982 0.7397 0.4039 0.054 Uiso 1 1 calc R U . . .
C11 C 0.66626(14) 0.59892(17) 0.29088(15) 0.0515(5) Uani 1 1 d . . . . .
H11 H 0.7368 0.5928 0.2908 0.062 Uiso 1 1 calc R U . . .
C12 C 0.58451(15) 0.51952(16) 0.22293(14) 0.0480(4) Uani 1 1 d . . . . .
H12 H 0.6009 0.4594 0.1782 0.058 Uiso 1 1 calc R U . . .
C13 C 0.48024(14) 0.52674(14) 0.21947(13) 0.0403(4) Uani 1 1 d . . . . .
H13 H 0.4268 0.4720 0.1725 0.048 Uiso 1 1 calc R U . . .
C14 C 0.45334(12) 0.61608(12) 0.28619(12) 0.0325(3) Uani 1 1 d . . . . .
C15 C 0.26986(11) 0.53992(12) 0.23265(11) 0.0317(3) Uani 1 1 d . . . . .
C16 C 0.24626(13) 0.45841(13) 0.27794(13) 0.0400(4) Uani 1 1 d . . . . .
C17 C 0.16991(15) 0.36794(14) 0.21925(16) 0.0483(4) Uani 1 1 d . . . . .
H17 H 0.1539 0.3120 0.2476 0.058 Uiso 1 1 calc R U . . .
C18 C 0.11766(14) 0.35885(15) 0.12107(15) 0.0501(5) Uani 1 1 d . . . . .
H18 H 0.0664 0.2973 0.0831 0.060 Uiso 1 1 calc R U . . .
C19 C 0.14041(14) 0.43975(14) 0.07843(14) 0.0452(4) Uani 1 1 d . . . . .
H19 H 0.1036 0.4333 0.0116 0.054 Uiso 1 1 calc R U . . .
C20 C 0.21719(12) 0.53138(13) 0.13244(12) 0.0356(3) Uani 1 1 d . . . . .
C21 C 0.24440(13) 0.61563(14) 0.08012(12) 0.0399(4) Uani 1 1 d . . . . .
H21 H 0.2986 0.6745 0.1308 0.048 Uiso 1 1 calc R U . . .
C22 C 0.14951(19) 0.6637(2) 0.04787(19) 0.0671(6) Uani 1 1 d . . . . .
H22A H 0.0980 0.6095 -0.0071 0.101 Uiso 1 1 calc R U . . .
H22B H 0.1724 0.7237 0.0236 0.101 Uiso 1 1 calc R U . . .
H22C H 0.1180 0.6883 0.1067 0.101 Uiso 1 1 calc R U . . .
C23 C 0.29146(17) 0.57159(17) -0.01254(15) 0.0560(5) Uani 1 1 d . . . . .
H23A H 0.3533 0.5439 0.0093 0.084 Uiso 1 1 calc R U . . .
H23B H 0.3115 0.6284 -0.0418 0.084 Uiso 1 1 calc R U . . .
H23C H 0.2397 0.5143 -0.0641 0.084 Uiso 1 1 calc R U . . .
C24 C 0.30240(17) 0.46601(16) 0.38607(15) 0.0537(5) Uani 1 1 d . . . . .
H24 H 0.3464 0.5388 0.4175 0.064 Uiso 1 1 calc R U . . .
C25 C 0.37469(19) 0.3853(2) 0.3851(2) 0.0766(7) Uani 1 1 d . . . . .
H25A H 0.3330 0.3131 0.3568 0.115 Uiso 1 1 calc R U . . .
H25B H 0.4123 0.3956 0.4551 0.115 Uiso 1 1 calc R U . . .
H25C H 0.4249 0.3958 0.3427 0.115 Uiso 1 1 calc R U . . .
C26 C 0.2233(2) 0.4507(2) 0.45396(19) 0.0752(7) Uani 1 1 d . . . . .
H26A H 0.1786 0.5036 0.4559 0.113 Uiso 1 1 calc R U . . .
H26B H 0.2613 0.4596 0.5235 0.113 Uiso 1 1 calc R U . . .
H26C H 0.1799 0.3793 0.4254 0.113 Uiso 1 1 calc R U . . .
C27 C 0.11653(11) 0.81963(12) 0.32317(11) 0.0325(3) Uani 1 1 d . . . . .
C28 C 0.03703(12) 0.72725(13) 0.29903(12) 0.0362(3) Uani 1 1 d . . . . .
C29 C -0.05170(13) 0.71470(15) 0.22176(13) 0.0449(4) Uani 1 1 d . . . . .
H29 H -0.1056 0.6540 0.2053 0.054 Uiso 1 1 calc R U . . .
C30 C -0.06240(13) 0.78868(16) 0.16898(13) 0.0476(4) Uani 1 1 d . . . . .
H30 H -0.1229 0.7783 0.1172 0.057 Uiso 1 1 calc R U . . .
C31 C 0.01587(14) 0.87797(15) 0.19234(13) 0.0452(4) Uani 1 1 d . . . . .
H31 H 0.0084 0.9279 0.1556 0.054 Uiso 1 1 calc R U . . .
C32 C 0.10641(12) 0.89606(13) 0.26974(12) 0.0378(3) Uani 1 1 d . . . . .
C33 C 0.18788(14) 0.99828(15) 0.29463(15) 0.0479(4) Uani 1 1 d . . . . .
H33 H 0.2477 0.9954 0.3476 0.057 Uiso 1 1 calc R U . . .
C34 C 0.23062(19) 1.0090(2) 0.2013(2) 0.0708(6) Uani 1 1 d . . . . .
H34A H 0.2567 0.9449 0.1716 0.106 Uiso 1 1 calc R U . . .
H34B H 0.2877 1.0709 0.2225 0.106 Uiso 1 1 calc R U . . .
H34C H 0.1748 1.0180 0.1503 0.106 Uiso 1 1 calc R U . . .
C35 C 0.14199(18) 1.09739(16) 0.3414(2) 0.0658(6) Uani 1 1 d . . . . .
H35A H 0.0826 1.1020 0.2913 0.099 Uiso 1 1 calc R U . . .
H35B H 0.1959 1.1617 0.3594 0.099 Uiso 1 1 calc R U . . .
H35C H 0.1186 1.0908 0.4030 0.099 Uiso 1 1 calc R U . . .
C36 C 0.04514(13) 0.64593(15) 0.35793(14) 0.0454(4) Uani 1 1 d . . . . .
H36 H 0.1206 0.6427 0.3764 0.054 Uiso 1 1 calc R U . . .
C37 C -0.01402(16) 0.53307(15) 0.29543(19) 0.0590(5) Uani 1 1 d . . . . .
H37A H -0.0893 0.5316 0.2835 0.089 Uiso 1 1 calc R U . . .
H37B H 0.0027 0.4833 0.3333 0.089 Uiso 1 1 calc R U . . .
H37C H 0.0069 0.5124 0.2297 0.089 Uiso 1 1 calc R U . . .
C38 C 0.0072(2) 0.6815(2) 0.45875(18) 0.0748(7) Uani 1 1 d . . . . .
H38A H 0.0491 0.7507 0.5011 0.112 Uiso 1 1 calc R U . . .
H38B H 0.0148 0.6292 0.4958 0.112 Uiso 1 1 calc R U . . .
H38C H -0.0663 0.6871 0.4433 0.112 Uiso 1 1 calc R U . . .
C39A C 0.3615(13) 0.2410(13) 0.0379(13) 0.119(6) Uani 0.424(9) 1 d D U P A 1
H39A H 0.3056 0.2557 0.0708 0.143 Uiso 0.424(9) 1 calc R U P A 1
C40A C 0.3790(11) 0.2810(10) -0.0366(13) 0.089(6) Uani 0.424(9) 1 d D U P A 1
H40A H 0.3413 0.3326 -0.0511 0.107 Uiso 0.424(9) 1 calc R U P A 1
C41A C 0.4501(11) 0.2495(11) -0.0924(10) 0.080(5) Uani 0.424(9) 1 d D U P A 1
H41A H 0.4591 0.2771 -0.1472 0.096 Uiso 0.424(9) 1 calc R U P A 1
C42A C 0.5080(10) 0.1797(12) -0.0710(11) 0.084(4) Uani 0.424(9) 1 d D U P A 1
H42A H 0.5547 0.1546 -0.1125 0.100 Uiso 0.424(9) 1 calc R U P A 1
C43A C 0.4982(8) 0.1468(8) 0.0095(12) 0.106(4) Uani 0.424(9) 1 d D U P A 1
H43A H 0.5421 0.1011 0.0270 0.128 Uiso 0.424(9) 1 calc R U P A 1
C44A C 0.4299(11) 0.1745(12) 0.0670(8) 0.131(4) Uani 0.424(9) 1 d D U P A 1
H44A H 0.4265 0.1512 0.1253 0.157 Uiso 0.424(9) 1 calc R U P A 1
C39B C 0.3373(8) 0.1908(7) 0.0348(7) 0.093(2) Uani 0.576(9) 1 d D U P A 2
H39B H 0.2904 0.1859 0.0787 0.111 Uiso 0.576(9) 1 calc R U P A 2
C40B C 0.3498(6) 0.2775(6) 0.0017(6) 0.0571(18) Uani 0.576(9) 1 d D U P A 2
H40B H 0.3133 0.3330 0.0230 0.068 Uiso 0.576(9) 1 calc R U P A 2
C41B C 0.4169(7) 0.2836(8) -0.0639(7) 0.064(2) Uani 0.576(9) 1 d D U P A 2
H41B H 0.4212 0.3402 -0.0931 0.077 Uiso 0.576(9) 1 calc R U P A 2
C42B C 0.4779(7) 0.2075(8) -0.0871(7) 0.070(3) Uani 0.576(9) 1 d D U P A 2
H42B H 0.5296 0.2153 -0.1256 0.084 Uiso 0.576(9) 1 calc R U P A 2
C43B C 0.4611(7) 0.1197(6) -0.0523(7) 0.099(2) Uani 0.576(9) 1 d D U P A 2
H43B H 0.4991 0.0645 -0.0696 0.119 Uiso 0.576(9) 1 calc R U P A 2
C44B C 0.3883(8) 0.1130(7) 0.0080(8) 0.114(3) Uani 0.576(9) 1 d D U P A 2
H44B H 0.3751 0.0520 0.0300 0.137 Uiso 0.576(9) 1 calc R U P A 2
C45A C -0.3765(11) 1.2645(12) 0.2995(12) 0.199(6) Uani 0.702(10) 1 d D U P B 1
H45A H -0.4144 1.2737 0.2366 0.298 Uiso 0.702(10) 1 calc R U P B 1
H45B H -0.3919 1.3140 0.3589 0.298 Uiso 0.702(10) 1 calc R U P B 1
H45C H -0.3984 1.1915 0.3003 0.298 Uiso 0.702(10) 1 calc R U P B 1
C46A C -0.2575(7) 1.2869(8) 0.3039(8) 0.162(4) Uani 0.702(10) 1 d D U P B 1
H46A H -0.2352 1.3564 0.2933 0.194 Uiso 0.702(10) 1 calc R U P B 1
H46B H -0.2171 1.2864 0.3704 0.194 Uiso 0.702(10) 1 calc R U P B 1
C47A C -0.2436(6) 1.1962(6) 0.2169(7) 0.122(3) Uani 0.702(10) 1 d D U P B 1
H47A H -0.2876 1.1971 0.1522 0.146 Uiso 0.702(10) 1 calc R U P B 1
H47B H -0.2684 1.1281 0.2289 0.146 Uiso 0.702(10) 1 calc R U P B 1
C48A C -0.1306(6) 1.2021(6) 0.2052(6) 0.130(2) Uani 0.702(10) 1 d D U P B 1
H48A H -0.0840 1.2071 0.2706 0.155 Uiso 0.702(10) 1 calc R U P B 1
H48B H -0.1069 1.2647 0.1837 0.155 Uiso 0.702(10) 1 calc R U P B 1
C49A C -0.1307(11) 1.0956(10) 0.1202(11) 0.200(6) Uani 0.702(10) 1 d D U P B 1
H49A H -0.1373 1.0362 0.1489 0.300 Uiso 0.702(10) 1 calc R U P B 1
H49B H -0.0652 1.1019 0.0964 0.300 Uiso 0.702(10) 1 calc R U P B 1
H49C H -0.1896 1.0829 0.0625 0.300 Uiso 0.702(10) 1 calc R U P B 1
C45B C -0.3479(19) 1.2970(16) 0.3489(18) 0.107(6) Uani 0.298(10) 1 d D U P B 2
H45D H -0.4193 1.2600 0.3417 0.160 Uiso 0.298(10) 1 calc R U P B 2
H45E H -0.3466 1.3732 0.3617 0.160 Uiso 0.298(10) 1 calc R U P B 2
H45F H -0.3018 1.2858 0.4064 0.160 Uiso 0.298(10) 1 calc R U P B 2
C46B C -0.312(2) 1.255(2) 0.254(2) 0.183(8) Uani 0.298(10) 1 d D U P B 2
H46C H -0.3127 1.3086 0.2168 0.219 Uiso 0.298(10) 1 calc R U P B 2
H46D H -0.3633 1.1911 0.2109 0.219 Uiso 0.298(10) 1 calc R U P B 2
C47B C -0.2051(17) 1.226(2) 0.2618(18) 0.171(9) Uani 0.298(10) 1 d D U P B 2
H47C H -0.1926 1.1867 0.3125 0.205 Uiso 0.298(10) 1 calc R U P B 2
H47D H -0.1490 1.2893 0.2803 0.205 Uiso 0.298(10) 1 calc R U P B 2
C48B C -0.2130(18) 1.155(2) 0.1542(16) 0.177(8) Uani 0.298(10) 1 d D U P B 2
H48C H -0.2619 1.0883 0.1442 0.212 Uiso 0.298(10) 1 calc R U P B 2
H48D H -0.2455 1.1906 0.1063 0.212 Uiso 0.298(10) 1 calc R U P B 2
C49B C -0.1148(15) 1.1268(14) 0.1225(18) 0.105(7) Uani 0.298(10) 1 d D U P B 2
H49D H -0.0546 1.1623 0.1790 0.158 Uiso 0.298(10) 1 calc R U P B 2
H49E H -0.1061 1.1497 0.0627 0.158 Uiso 0.298(10) 1 calc R U P B 2
H49F H -0.1200 1.0497 0.1053 0.158 Uiso 0.298(10) 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
Ti O 1.6361(11) . ?
Ti N1 2.0538(13) . ?
Ti N4 2.0640(12) . ?
Ti N3 2.1603(13) . ?
Ti N2 2.1938(12) . ?
N1 C1 1.3770(19) . ?
N1 C27 1.4384(19) . ?
N2 C7 1.301(2) . ?
N2 C6 1.395(2) . ?
N3 C8 1.297(2) . ?
N3 C9 1.388(2) . ?
N4 C14 1.3750(19) . ?
N4 C15 1.4367(18) . ?
C1 C2 1.411(2) . ?
C1 C6 1.419(2) . ?
C2 C3 1.379(2) . ?
C2 H2 0.9400 . ?
C3 C4 1.396(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.373(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.398(2) . ?
C5 H5 0.9400 . ?
C7 C8 1.433(2) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 C10 1.405(2) . ?
C9 C14 1.418(2) . ?
C10 C11 1.367(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.393(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.378(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.414(2) . ?
C13 H13 0.9400 . ?
C15 C20 1.403(2) . ?
C15 C16 1.407(2) . ?
C16 C17 1.397(2) . ?
C16 C24 1.516(3) . ?
C17 C18 1.374(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.374(3) . ?
C18 H18 0.9400 . ?
C19 C20 1.397(2) . ?
C19 H19 0.9400 . ?
C20 C21 1.515(2) . ?
C21 C23 1.521(2) . ?
C21 C22 1.528(3) . ?
C21 H21 0.9900 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 C25 1.521(3) . ?
C24 C26 1.538(3) . ?
C24 H24 0.9900 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 C32 1.409(2) . ?
C27 C28 1.412(2) . ?
C28 C29 1.395(2) . ?
C28 C36 1.516(3) . ?
C29 C30 1.376(3) . ?
C29 H29 0.9400 . ?
C30 C31 1.376(3) . ?
C30 H30 0.9400 . ?
C31 C32 1.400(2) . ?
C31 H31 0.9400 . ?
C32 C33 1.518(2) . ?
C33 C34 1.519(3) . ?
C33 C35 1.544(3) . ?
C33 H33 0.9900 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C37 1.523(3) . ?
C36 C38 1.530(3) . ?
C36 H36 0.9900 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39A C40A 1.314(12) . ?
C39A C44A 1.42(2) . ?
C39A H39A 0.9400 . ?
C40A C41A 1.346(11) . ?
C40A H40A 0.9400 . ?
C41A C42A 1.335(11) . ?
C41A H41A 0.9400 . ?
C42A C43A 1.316(12) . ?
C42A H42A 0.9400 . ?
C43A C44A 1.318(11) . ?
C43A H43A 0.9400 . ?
C44A H44A 0.9400 . ?
C39B C44B 1.307(10) . ?
C39B C40B 1.342(10) . ?
C39B H39B 0.9400 . ?
C40B C41B 1.373(9) . ?
C40B H40B 0.9400 . ?
C41B C42B 1.374(10) . ?
C41B H41B 0.9400 . ?
C42B C43B 1.374(10) . ?
C42B H42B 0.9400 . ?
C43B C44B 1.376(8) . ?
C43B H43B 0.9400 . ?
C44B H44B 0.9400 . ?
C45A C46A 1.535(13) . ?
C45A H45A 0.9700 . ?
C45A H45B 0.9700 . ?
C45A H45C 0.9700 . ?
C46A C47A 1.504(10) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C47A C48A 1.511(9) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C48A C49A 1.567(12) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C49A H49C 0.9700 . ?
C45B C46B 1.46(2) . ?
C45B H45D 0.9700 . ?
C45B H45E 0.9700 . ?
C45B H45F 0.9700 . ?
C46B C47B 1.49(2) . ?
C46B H46C 0.9800 . ?
C46B H46D 0.9800 . ?
C47B C48B 1.50(2) . ?
C47B H47C 0.9800 . ?
C47B H47D 0.9800 . ?
C48B C49B 1.49(2) . ?
C48B H48C 0.9800 . ?
C48B H48D 0.9800 . ?
C49B H49D 0.9700 . ?
C49B H49E 0.9700 . ?
C49B H49F 0.9700 . ?

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
O Ti N1 105.18(5) . . ?
O Ti N4 105.66(5) . . ?
N1 Ti N4 124.02(5) . . ?
O Ti N3 94.71(5) . . ?
N1 Ti N3 144.73(5) . . ?
N4 Ti N3 75.94(5) . . ?
O Ti N2 104.88(5) . . ?
N1 Ti N2 75.40(5) . . ?
N4 Ti N2 136.56(5) . . ?
N3 Ti N2 71.44(5) . . ?
C1 N1 C27 117.07(12) . . ?
C1 N1 Ti 118.26(10) . . ?
C27 N1 Ti 121.06(9) . . ?
C7 N2 C6 126.58(13) . . ?
C7 N2 Ti 117.85(11) . . ?
C6 N2 Ti 115.58(9) . . ?
C8 N3 C9 128.57(13) . . ?
C8 N3 Ti 119.05(11) . . ?
C9 N3 Ti 112.14(9) . . ?
C14 N4 C15 115.74(12) . . ?
C14 N4 Ti 113.32(10) . . ?
C15 N4 Ti 130.58(9) . . ?
N1 C1 C2 125.13(14) . . ?
N1 C1 C6 117.91(13) . . ?
C2 C1 C6 116.95(14) . . ?
C3 C2 C1 120.33(16) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.70(17) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.53(16) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.62(16) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
N2 C6 C5 125.56(14) . . ?
N2 C6 C1 112.57(13) . . ?
C5 C6 C1 121.86(15) . . ?
N2 C7 C8 115.33(14) . . ?
N2 C7 H7 122.3 . . ?
C8 C7 H7 122.3 . . ?
N3 C8 C7 115.22(14) . . ?
N3 C8 H8 122.4 . . ?
C7 C8 H8 122.4 . . ?
N3 C9 C10 125.66(15) . . ?
N3 C9 C14 112.57(13) . . ?
C10 C9 C14 121.74(15) . . ?
C11 C10 C9 119.54(17) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.73(16) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 121.79(17) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 120.28(16) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
N4 C14 C13 124.98(14) . . ?
N4 C14 C9 118.13(13) . . ?
C13 C14 C9 116.87(14) . . ?
C20 C15 C16 121.04(14) . . ?
C20 C15 N4 120.06(14) . . ?
C16 C15 N4 118.86(14) . . ?
C17 C16 C15 117.87(16) . . ?
C17 C16 C24 120.26(16) . . ?
C15 C16 C24 121.86(15) . . ?
C18 C17 C16 121.56(17) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 119.92(16) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.27(17) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 118.32(15) . . ?
C19 C20 C21 119.53(15) . . ?
C15 C20 C21 122.10(14) . . ?
C20 C21 C23 111.63(15) . . ?
C20 C21 C22 112.25(15) . . ?
C23 C21 C22 110.11(16) . . ?
C20 C21 H21 107.5 . . ?
C23 C21 H21 107.5 . . ?
C22 C21 H21 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 C25 111.93(18) . . ?
C16 C24 C26 111.23(18) . . ?
C25 C24 C26 109.81(18) . . ?
C16 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 120.63(14) . . ?
C32 C27 N1 119.71(13) . . ?
C28 C27 N1 119.65(14) . . ?
C29 C28 C27 118.08(16) . . ?
C29 C28 C36 120.58(15) . . ?
C27 C28 C36 121.30(14) . . ?
C30 C29 C28 121.82(16) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 119.72(16) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 121.40(17) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 118.35(15) . . ?
C31 C32 C33 118.82(16) . . ?
C27 C32 C33 122.81(14) . . ?
C32 C33 C34 112.44(17) . . ?
C32 C33 C35 110.58(16) . . ?
C34 C33 C35 110.74(18) . . ?
C32 C33 H33 107.6 . . ?
C34 C33 H33 107.6 . . ?
C35 C33 H33 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 C37 113.61(16) . . ?
C28 C36 C38 111.01(17) . . ?
C37 C36 C38 109.59(16) . . ?
C28 C36 H36 107.5 . . ?
C37 C36 H36 107.5 . . ?
C38 C36 H36 107.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40A C39A C44A 117.7(10) . . ?
C40A C39A H39A 121.2 . . ?
C44A C39A H39A 121.2 . . ?
C39A C40A C41A 121.2(10) . . ?
C39A C40A H40A 119.4 . . ?
C41A C40A H40A 119.4 . . ?
C42A C41A C40A 120.9(11) . . ?
C42A C41A H41A 119.6 . . ?
C40A C41A H41A 119.6 . . ?
C43A C42A C41A 118.4(11) . . ?
C43A C42A H42A 120.8 . . ?
C41A C42A H42A 120.8 . . ?
C42A C43A C44A 123.4(9) . . ?
C42A C43A H43A 118.3 . . ?
C44A C43A H43A 118.3 . . ?
C43A C44A C39A 117.8(8) . . ?
C43A C44A H44A 121.1 . . ?
C39A C44A H44A 121.1 . . ?
C44B C39B C40B 122.1(8) . . ?
C44B C39B H39B 119.0 . . ?
C40B C39B H39B 119.0 . . ?
C39B C40B C41B 118.9(9) . . ?
C39B C40B H40B 120.6 . . ?
C41B C40B H40B 120.6 . . ?
C42B C41B C40B 120.4(9) . . ?
C42B C41B H41B 119.8 . . ?
C40B C41B H41B 119.8 . . ?
C41B C42B C43B 118.1(7) . . ?
C41B C42B H42B 121.0 . . ?
C43B C42B H42B 121.0 . . ?
C42B C43B C44B 119.6(6) . . ?
C42B C43B H43B 120.2 . . ?
C44B C43B H43B 120.2 . . ?
C39B C44B C43B 120.6(6) . . ?
C39B C44B H44B 119.7 . . ?
C43B C44B H44B 119.7 . . ?
C46A C45A H45A 109.5 . . ?
C46A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C46A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C47A C46A C45A 103.5(10) . . ?
C47A C46A H46A 111.1 . . ?
C45A C46A H46A 111.1 . . ?
C47A C46A H46B 111.1 . . ?
C45A C46A H46B 111.1 . . ?
H46A C46A H46B 109.0 . . ?
C46A C47A C48A 113.2(8) . . ?
C46A C47A H47A 108.9 . . ?
C48A C47A H47A 108.9 . . ?
C46A C47A H47B 108.9 . . ?
C48A C47A H47B 108.9 . . ?
H47A C47A H47B 107.8 . . ?
C47A C48A C49A 105.3(8) . . ?
C47A C48A H48A 110.7 . . ?
C49A C48A H48A 110.7 . . ?
C47A C48A H48B 110.7 . . ?
C49A C48A H48B 110.7 . . ?
H48A C48A H48B 108.8 . . ?
C48A C49A H49A 109.5 . . ?
C48A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C48A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C46B C45B H45D 109.5 . . ?
C46B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C46B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C45B C46B C47B 119(2) . . ?
C45B C46B H46C 107.6 . . ?
C47B C46B H46C 107.6 . . ?
C45B C46B H46D 107.6 . . ?
C47B C46B H46D 107.6 . . ?
H46C C46B H46D 107.0 . . ?
C46B C47B C48B 102(2) . . ?
C46B C47B H47C 111.4 . . ?
C48B C47B H47C 111.4 . . ?
C46B C47B H47D 111.4 . . ?
C48B C47B H47D 111.4 . . ?
H47C C47B H47D 109.3 . . ?
C49B C48B C47B 119(2) . . ?
C49B C48B H48C 107.6 . . ?
C47B C48B H48C 107.6 . . ?
C49B C48B H48D 107.6 . . ?
C47B C48B H48D 107.6 . . ?
H48C C48B H48D 107.0 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.041

