# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_09227
_database_code_depnum_ccdc_archive 'CCDC 893531'
_audit_update_record             
;
2012-07-24 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            "[(Ar[t-Bu]N)3Ti]2(4,4'-bpy)"
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C101 H144 N8 Ti2'
_chemical_formula_weight         1566.04

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7441(10)
_cell_length_b                   14.5289(12)
_cell_length_c                   15.3188(13)
_cell_angle_alpha                80.1400(10)
_cell_angle_beta                 69.8540(10)
_cell_angle_gamma                71.3520(10)
_cell_volume                     2319.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9640
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      31.39

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             850
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8975
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60016
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_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         1.42
_diffrn_reflns_theta_max         29.13
_reflns_number_total             12435
_reflns_number_gt                10742
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0879P)²+1.7168P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12435
_refine_ls_number_parameters     626
_refine_ls_number_restraints     368
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.078
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.77322(2) 0.727434(18) 0.730593(18) 0.01349(8) Uani 1 1 d . . .
N1 N 0.77770(12) 0.81524(9) 0.81123(9) 0.0165(2) Uani 1 1 d . . .
N2 N 0.66875(12) 0.79742(9) 0.65025(9) 0.0160(2) Uani 1 1 d . . .
N3 N 0.94607(12) 0.64979(9) 0.67290(9) 0.0163(2) Uani 1 1 d . . .
N4 N 0.68007(12) 0.63762(10) 0.81654(9) 0.0175(3) Uani 1 1 d . . .
C11 C 0.89474(14) 0.83820(11) 0.79321(11) 0.0177(3) Uani 1 1 d . . .
C12 C 0.92288(15) 0.91603(12) 0.73081(12) 0.0203(3) Uani 1 1 d . . .
H12 H 0.8627 0.9555 0.7014 0.024 Uiso 1 1 calc R . .
C13 C 1.03818(17) 0.93712(13) 0.71073(13) 0.0256(3) Uani 1 1 d . . .
C131 C 1.0648(2) 1.02282(15) 0.64351(16) 0.0363(5) Uani 1 1 d . . .
H13A H 1.0401 1.0229 0.5886 0.054 Uiso 1 1 calc R . .
H13B H 1.1553 1.0174 0.6243 0.054 Uiso 1 1 calc R . .
H13C H 1.0163 1.0836 0.6742 0.054 Uiso 1 1 calc R . .
C14 C 1.12608(17) 0.87820(14) 0.75324(15) 0.0306(4) Uani 1 1 d . . .
H14 H 1.2052 0.8910 0.7389 0.037 Uiso 1 1 calc R . .
C15 C 1.10028(18) 0.80041(14) 0.81679(15) 0.0299(4) Uani 1 1 d . . .
C151 C 1.1993(2) 0.73244(19) 0.8576(2) 0.0476(6) Uani 1 1 d . . .
H15A H 1.2587 0.7667 0.8579 0.071 Uiso 1 1 calc R . .
H15B H 1.2451 0.6761 0.8199 0.071 Uiso 1 1 calc R . .
H15C H 1.1584 0.7104 0.9216 0.071 Uiso 1 1 calc R . .
C16 C 0.98365(16) 0.78250(12) 0.83735(13) 0.0235(3) Uani 1 1 d . . .
H16 H 0.9641 0.7314 0.8823 0.028 Uiso 1 1 calc R . .
C17 C 0.67330(15) 0.86613(12) 0.89243(11) 0.0193(3) Uani 1 1 d . . .
C171 C 0.71170(18) 0.84031(15) 0.98194(12) 0.0279(4) Uani 1 1 d . . .
H17A H 0.7834 0.8650 0.9741 0.042 Uiso 1 1 calc R . .
H17B H 0.7360 0.7694 0.9943 0.042 Uiso 1 1 calc R . .
H17C H 0.6402 0.8701 1.0344 0.042 Uiso 1 1 calc R . .
C172 C 0.55438(16) 0.83435(13) 0.91036(12) 0.0231(3) Uani 1 1 d . . .
H17D H 0.5359 0.8400 0.8516 0.035 Uiso 1 1 calc R . .
H17E H 0.4829 0.8761 0.9549 0.035 Uiso 1 1 calc R . .
H17F H 0.5683 0.7665 0.9360 0.035 Uiso 1 1 calc R . .
C173 C 0.64241(17) 0.97694(12) 0.87008(13) 0.0248(3) Uani 1 1 d . . .
H17G H 0.7172 0.9983 0.8608 0.037 Uiso 1 1 calc R . .
H17H H 0.5727 1.0097 0.9220 0.037 Uiso 1 1 calc R . .
H17I H 0.6176 0.9935 0.8132 0.037 Uiso 1 1 calc R . .
C21 C 0.61245(15) 0.90103(11) 0.65582(11) 0.0168(3) Uani 1 1 d . . .
C22 C 0.48524(15) 0.94041(12) 0.70561(11) 0.0195(3) Uani 1 1 d . . .
H22 H 0.4338 0.8981 0.7352 0.023 Uiso 1 1 calc R . .
C23 C 0.43250(16) 1.04076(12) 0.71257(12) 0.0223(3) Uani 1 1 d . . .
C231 C 0.29591(17) 1.08232(14) 0.76844(14) 0.0302(4) Uani 1 1 d . . .
H23A H 0.2486 1.0358 0.7739 0.045 Uiso 1 1 calc R . .
H23B H 0.2594 1.1435 0.7369 0.045 Uiso 1 1 calc R . .
H23C H 0.2911 1.0946 0.8307 0.045 Uiso 1 1 calc R . .
C24 C 0.50906(17) 1.10223(12) 0.66827(13) 0.0246(3) Uani 1 1 d . . .
H24 H 0.4740 1.1706 0.6728 0.029 Uiso 1 1 calc R . .
C25 C 0.63574(17) 1.06543(12) 0.61763(12) 0.0227(3) Uani 1 1 d . . .
C251 C 0.7176(2) 1.13287(14) 0.57096(16) 0.0338(4) Uani 1 1 d . . .
H25A H 0.6750 1.1973 0.5956 0.051 Uiso 1 1 calc R . .
H25B H 0.7321 1.1385 0.5036 0.051 Uiso 1 1 calc R . .
H25C H 0.7988 1.1065 0.5835 0.051 Uiso 1 1 calc R . .
C26 C 0.68611(15) 0.96469(12) 0.61145(11) 0.0193(3) Uani 1 1 d . . .
H26 H 0.7721 0.9390 0.5764 0.023 Uiso 1 1 calc R . .
C27 C 0.64578(16) 0.75715(12) 0.57534(11) 0.0194(3) Uani 1 1 d . . .
C271 C 0.69423(18) 0.80838(14) 0.47878(12) 0.0266(4) Uani 1 1 d . . .
H27A H 0.6478 0.8777 0.4794 0.040 Uiso 1 1 calc R . .
H27B H 0.6811 0.7788 0.4314 0.040 Uiso 1 1 calc R . .
H27C H 0.7846 0.8011 0.4642 0.040 Uiso 1 1 calc R . .
C272 C 0.71603(18) 0.64842(13) 0.57294(13) 0.0254(3) Uani 1 1 d . . .
H27D H 0.8064 0.6396 0.5604 0.038 Uiso 1 1 calc R . .
H27E H 0.7040 0.6210 0.5237 0.038 Uiso 1 1 calc R . .
H27F H 0.6827 0.6150 0.6332 0.038 Uiso 1 1 calc R . .
C273 C 0.50399(17) 0.77015(13) 0.59352(13) 0.0242(3) Uani 1 1 d . . .
H27G H 0.4593 0.8397 0.5908 0.036 Uiso 1 1 calc R . .
H27H H 0.4688 0.7402 0.6553 0.036 Uiso 1 1 calc R . .
H27I H 0.4940 0.7388 0.5460 0.036 Uiso 1 1 calc R . .
C31 C 0.98173(15) 0.55596(11) 0.72094(11) 0.0190(3) Uani 1 1 d . . .
C32 C 1.04551(16) 0.54248(13) 0.78656(13) 0.0246(3) Uani 1 1 d . . .
H32 H 1.0686 0.5954 0.7976 0.030 Uiso 1 1 calc R . .
C33 C 1.07579(19) 0.45260(15) 0.83610(15) 0.0328(4) Uani 1 1 d . . .
C331 C 1.1425(3) 0.4418(2) 0.9080(2) 0.0519(7) Uani 1 1 d . . .
H33A H 1.1206 0.5048 0.9334 0.078 Uiso 1 1 calc R . .
H33B H 1.2341 0.4191 0.8784 0.078 Uiso 1 1 calc R . .
H33C H 1.1157 0.3943 0.9585 0.078 Uiso 1 1 calc R . .
C34 C 1.04445(19) 0.37501(14) 0.81739(16) 0.0361(5) Uani 1 1 d . . .
H34 H 1.0653 0.3136 0.8504 0.043 Uiso 1 1 calc R . .
C35 C 0.98330(18) 0.38536(13) 0.75152(15) 0.0306(4) Uani 1 1 d . . .
C351 C 0.9523(3) 0.29983(16) 0.7297(2) 0.0490(6) Uani 1 1 d . . .
H35A H 1.0084 0.2785 0.6681 0.073 Uiso 1 1 calc R . .
H35B H 0.8643 0.3197 0.7298 0.073 Uiso 1 1 calc R . .
H35C H 0.9643 0.2461 0.7769 0.073 Uiso 1 1 calc R . .
C36 C 0.95067(16) 0.47642(12) 0.70441(12) 0.0229(3) Uani 1 1 d . . .
H36 H 0.9068 0.4845 0.6606 0.028 Uiso 1 1 calc R . .
C37 C 1.04963(15) 0.66892(11) 0.58754(11) 0.0190(3) Uani 1 1 d . . .
C371 C 0.99816(16) 0.76830(12) 0.54146(12) 0.0217(3) Uani 1 1 d . . .
H37A H 0.9774 0.8192 0.5835 0.032 Uiso 1 1 calc R . .
H37B H 0.9219 0.7693 0.5281 0.032 Uiso 1 1 calc R . .
H37C H 1.0622 0.7801 0.4832 0.032 Uiso 1 1 calc R . .
C372 C 1.16478(16) 0.67130(13) 0.61227(13) 0.0253(3) Uani 1 1 d . . .
H37D H 1.1391 0.7224 0.6551 0.038 Uiso 1 1 calc R . .
H37E H 1.2297 0.6848 0.5553 0.038 Uiso 1 1 calc R . .
H37F H 1.1990 0.6081 0.6422 0.038 Uiso 1 1 calc R . .
C373 C 1.09181(18) 0.59035(13) 0.51873(13) 0.0281(4) Uani 1 1 d . . .
H37G H 1.1232 0.5264 0.5486 0.042 Uiso 1 1 calc R . .
H37H H 1.1593 0.6037 0.4636 0.042 Uiso 1 1 calc R . .
H37I H 1.0199 0.5907 0.5000 0.042 Uiso 1 1 calc R . .
C41 C 0.72282(15) 0.58457(12) 0.88970(11) 0.0193(3) Uani 1 1 d . . .
H41 H 0.8030 0.5852 0.8907 0.023 Uiso 1 1 calc R . .
C42 C 0.65767(15) 0.53203(12) 0.95958(11) 0.0197(3) Uani 1 1 d . . .
H42 H 0.6939 0.4980 1.0067 0.024 Uiso 1 1 calc R . .
C43 C 0.53513(14) 0.52622(11) 0.96456(11) 0.0178(3) Uani 1 1 d . . .
C44 C 0.49234(15) 0.58122(13) 0.88830(12) 0.0224(3) Uani 1 1 d . . .
H44 H 0.4128 0.5814 0.8853 0.027 Uiso 1 1 calc R . .
C45 C 0.56192(16) 0.63275(13) 0.82069(12) 0.0216(3) Uani 1 1 d . . .
H45 H 0.5275 0.6679 0.7729 0.026 Uiso 1 1 calc R . .
C1T C 0.6008(3) 0.6539(2) 1.2619(2) 0.0780(15) Uani 0.655(4) 1 d PGDU A 1
H1T H 0.6499 0.6917 1.2175 0.094 Uiso 0.655(4) 1 calc PR A 1
C2T C 0.6347(2) 0.6093(2) 1.3406(2) 0.0536(11) Uani 0.655(4) 1 d PGDU A 1
H2T H 0.7071 0.6167 1.3500 0.064 Uiso 0.655(4) 1 calc PR A 1
C3T C 0.5628(3) 0.5540(2) 1.4056(2) 0.0720(15) Uani 0.655(4) 1 d PGDU A 1
H3T H 0.5860 0.5235 1.4594 0.086 Uiso 0.655(4) 1 calc PR A 1
C4T C 0.4569(3) 0.5432(3) 1.3918(3) 0.0815(18) Uani 0.655(4) 1 d PGDU A 1
H4T H 0.4078 0.5053 1.4362 0.098 Uiso 0.655(4) 1 calc PR A 1
C5T C 0.4230(3) 0.5877(3) 1.3131(3) 0.0599(16) Uani 0.655(4) 1 d PGDU A 1
H5T H 0.3506 0.5803 1.3037 0.072 Uiso 0.655(4) 1 calc PR A 1
C6T C 0.4949(3) 0.6431(3) 1.2481(2) 0.0834(18) Uani 0.655(4) 1 d PGDU A 1
C7T C 0.4581(6) 0.6853(5) 1.1740(4) 0.0812(18) Uani 0.655(4) 1 d PDU A 1
H7T1 H 0.4492 0.6360 1.1423 0.122 Uiso 0.655(4) 1 calc PR A 1
H7T2 H 0.5215 0.7160 1.1310 0.122 Uiso 0.655(4) 1 calc PR A 1
H7T3 H 0.3768 0.7349 1.1942 0.122 Uiso 0.655(4) 1 calc PR A 1
C1S C 0.4967(12) 0.6786(8) 1.2519(10) 0.144(6) Uani 0.345(4) 1 d PGDU A 2
H1S H 0.5574 0.6889 1.2743 0.173 Uiso 0.345(4) 1 calc PR A 2
C2S C 0.4552(12) 0.7431(8) 1.1836(10) 0.182(7) Uani 0.345(4) 1 d PGDU A 2
H2S H 0.4876 0.7976 1.1594 0.218 Uiso 0.345(4) 1 calc PR A 2
C3S C 0.3664(9) 0.7281(9) 1.1509(5) 0.112(5) Uani 0.345(4) 1 d PGDU A 2
H3S H 0.3381 0.7722 1.1043 0.135 Uiso 0.345(4) 1 calc PR A 2
C4S C 0.3191(12) 0.6484(10) 1.1863(9) 0.195(7) Uani 0.345(4) 1 d PGDU A 2
H4S H 0.2584 0.6381 1.1640 0.233 Uiso 0.345(4) 1 calc PR A 2
C5S C 0.3605(13) 0.5838(8) 1.2546(9) 0.153(6) Uani 0.345(4) 1 d PGDU A 2
H5S H 0.3282 0.5294 1.2788 0.183 Uiso 0.345(4) 1 calc PR A 2
C6S C 0.4494(11) 0.5989(7) 1.2873(7) 0.076(3) Uani 0.345(4) 1 d PGDU A 2
C7S C 0.5377(9) 0.5391(5) 1.3208(5) 0.056(2) Uani 0.345(4) 1 d PDU A 2
H7S1 H 0.5021 0.4920 1.3673 0.084 Uiso 0.345(4) 1 calc PR A 2
H7S2 H 0.5695 0.5764 1.3501 0.084 Uiso 0.345(4) 1 calc PR A 2
H7S3 H 0.6073 0.5044 1.2700 0.084 Uiso 0.345(4) 1 calc PR A 2
C1P C 0.8275(15) 1.0961(13) 0.9796(14) 0.075(4) Uani 0.333(5) 1 d PDU B -1
H1P1 H 0.8041 1.1551 0.9403 0.112 Uiso 0.333(5) 1 calc PR B -1
H1P2 H 0.7864 1.1098 1.0454 0.112 Uiso 0.333(5) 1 calc PR B -1
H1P3 H 0.8002 1.0445 0.9661 0.112 Uiso 0.333(5) 1 calc PR B -1
C2P C 0.9691(14) 1.0634(10) 0.9595(11) 0.060(3) Uani 0.333(5) 1 d PDU B -1
H2P1 H 1.0102 1.0508 0.8927 0.072 Uiso 0.333(5) 1 calc PR B -1
H2P2 H 0.9965 1.1164 0.9718 0.072 Uiso 0.333(5) 1 calc PR B -1
C3P C 1.0114(14) 0.9738(13) 1.0172(11) 0.062(4) Uani 0.333(5) 1 d PDU B -1
H3P1 H 0.9809 0.9216 1.0069 0.074 Uiso 0.333(5) 1 calc PR B -1
H3P2 H 0.9730 0.9872 1.0839 0.074 Uiso 0.333(5) 1 calc PR B -1
C4P C 1.1538(15) 0.9385(11) 0.9945(9) 0.057(3) Uani 0.333(5) 1 d PDU B -1
H4P1 H 1.1927 0.9166 0.9304 0.068 Uiso 0.333(5) 1 calc PR B -1
H4P2 H 1.1863 0.9923 0.9980 0.068 Uiso 0.333(5) 1 calc PR B -1
C5P C 1.1886(17) 0.8550(12) 1.0632(14) 0.072(5) Uani 0.333(5) 1 d PDU B -1
H5P1 H 1.2807 0.8322 1.0487 0.107 Uiso 0.333(5) 1 calc PR B -1
H5P2 H 1.1572 0.8015 1.0588 0.107 Uiso 0.333(5) 1 calc PR B -1
H5P3 H 1.1503 0.8771 1.1265 0.107 Uiso 0.333(5) 1 calc PR B -1
C6P C 0.800(3) 1.180(2) 0.943(3) 0.075(10) Uani 0.167(5) 1 d PDU B -2
H6P1 H 0.8017 1.2327 0.8927 0.112 Uiso 0.167(5) 1 calc PR B -2
H6P2 H 0.7747 1.2084 1.0026 0.112 Uiso 0.167(5) 1 calc PR B -2
H6P3 H 0.7395 1.1467 0.9437 0.112 Uiso 0.167(5) 1 calc PR B -2
C7P C 0.930(3) 1.109(2) 0.925(3) 0.083(11) Uani 0.167(5) 1 d PDU B -2
H7P1 H 0.9872 1.1399 0.9365 0.100 Uiso 0.167(5) 1 calc PR B -2
H7P2 H 0.9634 1.0927 0.8595 0.100 Uiso 0.167(5) 1 calc PR B -2
C8P C 0.925(3) 1.0173(18) 0.989(2) 0.057(6) Uani 0.167(5) 1 d PDU B -2
H8P1 H 0.8627 1.0336 1.0509 0.069 Uiso 0.167(5) 1 calc PR B -2
H8P2 H 0.8989 0.9729 0.9622 0.069 Uiso 0.167(5) 1 calc PR B -2
C9P C 1.055(2) 0.9684(17) 0.9984(18) 0.037(4) Uani 0.167(5) 1 d PDU B -2
H9P1 H 1.0790 1.0127 1.0272 0.044 Uiso 0.167(5) 1 calc PR B -2
H9P2 H 1.1176 0.9564 0.9356 0.044 Uiso 0.167(5) 1 calc PR B -2
C10P C 1.062(3) 0.872(2) 1.057(2) 0.072(8) Uani 0.167(5) 1 d PDU B -2
H10A H 1.1474 0.8440 1.0621 0.108 Uiso 0.167(5) 1 calc PR B -2
H10B H 1.0417 0.8276 1.0276 0.108 Uiso 0.167(5) 1 calc PR B -2
H10C H 1.0010 0.8840 1.1195 0.108 Uiso 0.167(5) 1 calc PR 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
Ti1 N1 1.9451(13) . ?
Ti1 N3 1.9533(13) . ?
Ti1 N2 1.9667(13) . ?
Ti1 N4 1.9913(13) . ?
N1 C11 1.441(2) . ?
N1 C17 1.5106(19) . ?
N2 C21 1.4419(19) . ?
N2 C27 1.509(2) . ?
N3 C31 1.442(2) . ?
N3 C37 1.504(2) . ?
N4 C45 1.391(2) . ?
N4 C41 1.395(2) . ?
C11 C12 1.397(2) . ?
C11 C16 1.400(2) . ?
C12 C13 1.403(2) . ?
C13 C14 1.389(3) . ?
C13 C131 1.515(3) . ?
C14 C15 1.398(3) . ?
C15 C16 1.395(3) . ?
C15 C151 1.508(3) . ?
C17 C172 1.531(2) . ?
C17 C173 1.537(2) . ?
C17 C171 1.538(2) . ?
C21 C26 1.399(2) . ?
C21 C22 1.400(2) . ?
C22 C23 1.397(2) . ?
C23 C24 1.397(3) . ?
C23 C231 1.511(2) . ?
C24 C25 1.393(3) . ?
C25 C26 1.399(2) . ?
C25 C251 1.512(2) . ?
C27 C272 1.531(2) . ?
C27 C271 1.543(2) . ?
C27 C273 1.544(2) . ?
C31 C36 1.402(2) . ?
C31 C32 1.403(2) . ?
C32 C33 1.399(3) . ?
C33 C34 1.392(3) . ?
C33 C331 1.518(3) . ?
C34 C35 1.391(3) . ?
C35 C36 1.399(2) . ?
C35 C351 1.518(3) . ?
C37 C371 1.528(2) . ?
C37 C373 1.533(2) . ?
C37 C372 1.536(2) . ?
C41 C42 1.358(2) . ?
C42 C43 1.444(2) . ?
C43 C43 1.394(3) 2_667 ?
C43 C44 1.443(2) . ?
C44 C45 1.358(2) . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C2T C3T 1.3900 . ?
C3T C4T 1.3900 . ?
C4T C5T 1.3900 . ?
C5T C6T 1.3900 . ?
C6T C7T 1.335(8) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C6S C7S 1.316(10) . ?
C1P C2P 1.509(15) . ?
C2P C3P 1.490(14) . ?
C3P C4P 1.515(15) . ?
C4P C5P 1.512(15) . ?
C6P C7P 1.503(19) . ?
C7P C8P 1.519(19) . ?
C8P C9P 1.516(17) . ?
C9P C10P 1.519(18) . ?

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 Ti1 N3 108.40(6) . . ?
N1 Ti1 N2 110.97(5) . . ?
N3 Ti1 N2 118.80(6) . . ?
N1 Ti1 N4 104.87(6) . . ?
N3 Ti1 N4 107.48(6) . . ?
N2 Ti1 N4 105.36(6) . . ?
C11 N1 C17 112.88(12) . . ?
C11 N1 Ti1 117.93(10) . . ?
C17 N1 Ti1 129.19(10) . . ?
C21 N2 C27 113.21(12) . . ?
C21 N2 Ti1 118.96(10) . . ?
C27 N2 Ti1 127.67(10) . . ?
C31 N3 C37 113.50(12) . . ?
C31 N3 Ti1 114.16(10) . . ?
C37 N3 Ti1 132.34(10) . . ?
C45 N4 C41 113.91(13) . . ?
C45 N4 Ti1 125.65(11) . . ?
C41 N4 Ti1 119.63(10) . . ?
C12 C11 C16 118.30(15) . . ?
C12 C11 N1 120.94(14) . . ?
C16 C11 N1 120.76(15) . . ?
C11 C12 C13 121.33(16) . . ?
C14 C13 C12 118.81(17) . . ?
C14 C13 C131 121.32(17) . . ?
C12 C13 C131 119.87(18) . . ?
C13 C14 C15 121.26(17) . . ?
C16 C15 C14 118.79(17) . . ?
C16 C15 C151 120.05(19) . . ?
C14 C15 C151 121.03(19) . . ?
C15 C16 C11 121.44(17) . . ?
N1 C17 C172 109.86(13) . . ?
N1 C17 C173 109.65(13) . . ?
C172 C17 C173 108.91(14) . . ?
N1 C17 C171 111.11(13) . . ?
C172 C17 C171 107.86(14) . . ?
C173 C17 C171 109.41(14) . . ?
C26 C21 C22 118.49(14) . . ?
C26 C21 N2 119.78(14) . . ?
C22 C21 N2 121.73(14) . . ?
C23 C22 C21 121.26(15) . . ?
C22 C23 C24 118.79(15) . . ?
C22 C23 C231 120.82(16) . . ?
C24 C23 C231 120.38(16) . . ?
C25 C24 C23 121.38(15) . . ?
C24 C25 C26 118.69(15) . . ?
C24 C25 C251 120.71(16) . . ?
C26 C25 C251 120.59(16) . . ?
C25 C26 C21 121.38(15) . . ?
N2 C27 C272 108.10(13) . . ?
N2 C27 C271 111.48(13) . . ?
C272 C27 C271 109.15(14) . . ?
N2 C27 C273 112.24(13) . . ?
C272 C27 C273 108.96(14) . . ?
C271 C27 C273 106.85(14) . . ?
C36 C31 C32 118.47(15) . . ?
C36 C31 N3 120.47(15) . . ?
C32 C31 N3 121.05(15) . . ?
C33 C32 C31 121.27(17) . . ?
C34 C33 C32 118.71(19) . . ?
C34 C33 C331 121.74(19) . . ?
C32 C33 C331 119.6(2) . . ?
C35 C34 C33 121.50(18) . . ?
C34 C35 C36 119.04(18) . . ?
C34 C35 C351 121.26(19) . . ?
C36 C35 C351 119.7(2) . . ?
C35 C36 C31 120.97(17) . . ?
N3 C37 C371 108.16(12) . . ?
N3 C37 C373 110.41(13) . . ?
C371 C37 C373 109.39(14) . . ?
N3 C37 C372 111.65(14) . . ?
C371 C37 C372 108.26(13) . . ?
C373 C37 C372 108.91(14) . . ?
C42 C41 N4 124.47(14) . . ?
C41 C42 C43 122.15(14) . . ?
C43 C43 C44 123.35(18) 2_667 . ?
C43 C43 C42 123.90(18) 2_667 . ?
C44 C43 C42 112.74(13) . . ?
C45 C44 C43 122.22(15) . . ?
C44 C45 N4 124.50(15) . . ?
C2T C1T C6T 120.0 . . ?
C3T C2T C1T 120.0 . . ?
C2T C3T C4T 120.0 . . ?
C5T C4T C3T 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C7T C6T C5T 118.0(3) . . ?
C7T C6T C1T 122.0(3) . . ?
C5T C6T C1T 120.0 . . ?
C2S C1S C6S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C7S C6S C5S 132.7(8) . . ?
C7S C6S C1S 102.3(9) . . ?
C5S C6S C1S 120.0 . . ?
C3P C2P C1P 112.3(12) . . ?
C2P C3P C4P 112.5(10) . . ?
C5P C4P C3P 109.4(11) . . ?
C6P C7P C8P 111(2) . . ?
C9P C8P C7P 108.3(19) . . ?
C8P C9P C10P 112.2(17) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.402
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.075
####################################################################### 
# 
# 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_10151p
_database_code_depnum_ccdc_archive 'CCDC 893532'
_audit_update_record             
;
2012-07-24 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
#TrackingRef '12829_web_deposit_cif_file_0_HeatherA.Spinney_1343158869.TiPaper.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            {[(Ar[t-Bu]N)3Ti]2(4,4'-bpy)}{B(C6F5)4}2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C136 H120 B2 F42 N8 Ti2'
_chemical_formula_weight         2781.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9999(16)
_cell_length_b                   14.4638(18)
_cell_length_c                   35.939(5)
_cell_angle_alpha                82.097(2)
_cell_angle_beta                 80.086(2)
_cell_angle_gamma                83.947(2)
_cell_volume                     6570.2(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      24.68

_exptl_crystal_description       shard
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.9040
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137441
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         0.58
_diffrn_reflns_theta_max         24.11
_reflns_number_total             20905
_reflns_number_gt                15024
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 7 0 ' '
2 0.128 0.753 0.385 28 1 ' '
3 0.500 1.000 0.500 223 60 ' '
4 0.360 0.745 0.721 16 0 ' '
5 0.482 0.761 0.232 19 1 ' '
6 0.517 0.239 0.768 19 1 ' '
7 0.640 0.255 0.279 16 0 ' '
8 0.872 0.247 0.615 28 1 ' '
_platon_squeeze_details          
;The unit cell contains one ortho-difluorobenzene molecule residing
atop the inversion center which has been treated as a diffuse
contribution to the overall scattering without specific atom positions
by SQUEEZE/PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0401P)²+2.5163P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20905
_refine_ls_number_parameters     1727
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 1.14600(4) 1.80240(3) 0.126336(14) 0.01829(12) Uani 1 1 d . . .
Ti2 Ti 1.05776(4) 1.22156(3) 0.380008(14) 0.01942(12) Uani 1 1 d . . .
N1 N 1.13145(16) 1.75861(15) 0.08011(6) 0.0195(5) Uani 1 1 d . . .
N2 N 1.05792(16) 1.91437(15) 0.13334(6) 0.0209(5) Uani 1 1 d . . .
N3 N 1.29033(16) 1.82210(14) 0.12963(6) 0.0199(5) Uani 1 1 d . . .
N4 N 1.07096(17) 1.23499(16) 0.43099(6) 0.0261(6) Uani 1 1 d . . .
N5 N 1.14322(16) 1.11618(15) 0.36197(6) 0.0207(5) Uani 1 1 d . . .
N6 N 0.91425(16) 1.20732(15) 0.37564(6) 0.0208(5) Uani 1 1 d . . .
N7 N 1.12452(17) 1.69534(15) 0.17651(6) 0.0214(5) Uani 1 1 d . . .
N8 N 1.07406(16) 1.34441(15) 0.33595(6) 0.0202(5) Uani 1 1 d . . .
C11 C 1.0477(2) 1.69899(18) 0.09730(7) 0.0197(6) Uani 1 1 d . . .
C12 C 1.0710(2) 1.60392(19) 0.10976(8) 0.0224(6) Uani 1 1 d . . .
H12 H 1.1417 1.5777 0.1061 0.027 Uiso 1 1 calc R . .
C13 C 0.9916(2) 1.54753(19) 0.12748(8) 0.0213(6) Uani 1 1 d . . .
C131 C 1.0172(2) 1.44558(19) 0.14207(9) 0.0290(7) Uani 1 1 d . . .
H13A H 1.0777 1.4196 0.1253 0.043 Uiso 1 1 calc R . .
H13B H 0.9567 1.4102 0.1425 0.043 Uiso 1 1 calc R . .
H13C H 1.0337 1.4412 0.1679 0.043 Uiso 1 1 calc R . .
C14 C 0.8886(2) 1.58767(19) 0.13261(8) 0.0239(7) Uani 1 1 d . . .
H14 H 0.8344 1.5498 0.1452 0.029 Uiso 1 1 calc R . .
C15 C 0.8622(2) 1.68128(19) 0.12001(8) 0.0220(6) Uani 1 1 d . . .
C151 C 0.7490(2) 1.7212(2) 0.12405(9) 0.0311(7) Uani 1 1 d . . .
H15A H 0.7169 1.7045 0.1034 0.047 Uiso 1 1 calc R . .
H15B H 0.7459 1.7895 0.1227 0.047 Uiso 1 1 calc R . .
H15C H 0.7110 1.6954 0.1486 0.047 Uiso 1 1 calc R . .
C16 C 0.9433(2) 1.73608(19) 0.10258(8) 0.0207(6) Uani 1 1 d . . .
H16 H 0.9272 1.8003 0.0941 0.025 Uiso 1 1 calc R . .
C17 C 1.1569(2) 1.76468(19) 0.03708(8) 0.0244(7) Uani 1 1 d . . .
C171 C 1.2467(2) 1.8281(2) 0.02385(8) 0.0294(7) Uani 1 1 d . . .
H17A H 1.2247 1.8905 0.0316 0.044 Uiso 1 1 calc R . .
H17B H 1.2649 1.8332 -0.0039 0.044 Uiso 1 1 calc R . .
H17C H 1.3079 1.8012 0.0354 0.044 Uiso 1 1 calc R . .
C172 C 1.0616(2) 1.8056(2) 0.01899(8) 0.0321(7) Uani 1 1 d . . .
H17D H 1.0396 1.8683 0.0264 0.048 Uiso 1 1 calc R . .
H17E H 1.0042 1.7651 0.0277 0.048 Uiso 1 1 calc R . .
H17F H 1.0799 1.8098 -0.0088 0.048 Uiso 1 1 calc R . .
C173 C 1.1912(2) 1.6674(2) 0.02474(8) 0.0308(7) Uani 1 1 d . . .
H17G H 1.1339 1.6266 0.0333 0.046 Uiso 1 1 calc R . .
H17H H 1.2527 1.6405 0.0361 0.046 Uiso 1 1 calc R . .
H17I H 1.2089 1.6728 -0.0031 0.046 Uiso 1 1 calc R . .
C21 C 1.0033(2) 1.89275(18) 0.17169(8) 0.0219(6) Uani 1 1 d . . .
C22 C 1.0554(2) 1.89334(19) 0.20264(8) 0.0248(7) Uani 1 1 d . . .
H22 H 1.1229 1.9162 0.1984 0.030 Uiso 1 1 calc R . .
C23 C 1.0105(2) 1.8611(2) 0.23963(8) 0.0267(7) Uani 1 1 d . . .
C231 C 1.0703(2) 1.8582(2) 0.27224(9) 0.0386(8) Uani 1 1 d . . .
H23A H 1.1131 1.9117 0.2678 0.058 Uiso 1 1 calc R . .
H23B H 1.1159 1.7998 0.2740 0.058 Uiso 1 1 calc R . .
H23C H 1.0208 1.8611 0.2960 0.058 Uiso 1 1 calc R . .
C24 C 0.9096(2) 1.8325(2) 0.24548(8) 0.0285(7) Uani 1 1 d . . .
H24 H 0.8785 1.8101 0.2706 0.034 Uiso 1 1 calc R . .
C25 C 0.8526(2) 1.83540(19) 0.21581(8) 0.0254(7) Uani 1 1 d . . .
C251 C 0.7422(2) 1.8050(2) 0.22322(9) 0.0366(8) Uani 1 1 d . . .
H25A H 0.7108 1.8208 0.2000 0.055 Uiso 1 1 calc R . .
H25B H 0.7002 1.8374 0.2437 0.055 Uiso 1 1 calc R . .
H25C H 0.7443 1.7372 0.2308 0.055 Uiso 1 1 calc R . .
C26 C 0.9008(2) 1.86440(18) 0.17904(8) 0.0239(7) Uani 1 1 d . . .
H26 H 0.8637 1.8651 0.1584 0.029 Uiso 1 1 calc R . .
C27 C 1.0243(2) 2.00676(19) 0.11216(8) 0.0244(7) Uani 1 1 d . . .
C271 C 1.0957(2) 2.0193(2) 0.07391(8) 0.0301(7) Uani 1 1 d . . .
H27A H 1.0877 1.9693 0.0590 0.045 Uiso 1 1 calc R . .
H27B H 1.1687 2.0164 0.0780 0.045 Uiso 1 1 calc R . .
H27C H 1.0769 2.0802 0.0601 0.045 Uiso 1 1 calc R . .
C272 C 1.0360(2) 2.08466(19) 0.13573(8) 0.0294(7) Uani 1 1 d . . .
H27D H 0.9893 2.0764 0.1602 0.044 Uiso 1 1 calc R . .
H27E H 1.0175 2.1457 0.1219 0.044 Uiso 1 1 calc R . .
H27F H 1.1087 2.0817 0.1401 0.044 Uiso 1 1 calc R . .
C273 C 0.9106(2) 2.0102(2) 0.10483(9) 0.0318(7) Uani 1 1 d . . .
H27G H 0.8632 2.0025 0.1292 0.048 Uiso 1 1 calc R . .
H27H H 0.9042 1.9596 0.0900 0.048 Uiso 1 1 calc R . .
H27I H 0.8920 2.0707 0.0906 0.048 Uiso 1 1 calc R . .
C31 C 1.3101(2) 1.90148(18) 0.14739(8) 0.0214(6) Uani 1 1 d . . .
C32 C 1.3212(2) 1.98932(19) 0.12622(8) 0.0231(7) Uani 1 1 d . . .
H32 H 1.3163 1.9971 0.0999 0.028 Uiso 1 1 calc R . .
C33 C 1.3393(2) 2.0659(2) 0.14320(9) 0.0294(7) Uani 1 1 d . . .
C331 C 1.3450(3) 2.1622(2) 0.12048(10) 0.0420(9) Uani 1 1 d . . .
H33A H 1.2816 2.2020 0.1287 0.063 Uiso 1 1 calc R . .
H33B H 1.3503 2.1565 0.0933 0.063 Uiso 1 1 calc R . .
H33C H 1.4067 2.1904 0.1247 0.063 Uiso 1 1 calc R . .
C34 C 1.3499(2) 2.0526(2) 0.18163(9) 0.0339(8) Uani 1 1 d . . .
H34 H 1.3633 2.1042 0.1933 0.041 Uiso 1 1 calc R . .
C35 C 1.3412(2) 1.9656(2) 0.20314(9) 0.0315(8) Uani 1 1 d . . .
C351 C 1.3560(3) 1.9520(3) 0.24455(9) 0.0494(10) Uani 1 1 d . . .
H35A H 1.4310 1.9447 0.2461 0.074 Uiso 1 1 calc R . .
H35B H 1.3232 1.8959 0.2576 0.074 Uiso 1 1 calc R . .
H35C H 1.3233 2.0068 0.2567 0.074 Uiso 1 1 calc R . .
C36 C 1.3201(2) 1.8913(2) 0.18572(8) 0.0255(7) Uani 1 1 d . . .
H36 H 1.3123 1.8318 0.2004 0.031 Uiso 1 1 calc R . .
C37 C 1.3932(2) 1.76616(19) 0.11559(8) 0.0232(7) Uani 1 1 d . . .
C371 C 1.4572(2) 1.8264(2) 0.08294(8) 0.0270(7) Uani 1 1 d . . .
H37A H 1.4156 1.8457 0.0625 0.040 Uiso 1 1 calc R . .
H37B H 1.5216 1.7898 0.0732 0.040 Uiso 1 1 calc R . .
H37C H 1.4752 1.8820 0.0924 0.040 Uiso 1 1 calc R . .
C372 C 1.4623(2) 1.7384(2) 0.14688(9) 0.0290(7) Uani 1 1 d . . .
H37D H 1.4241 1.6997 0.1683 0.043 Uiso 1 1 calc R . .
H37E H 1.4800 1.7950 0.1557 0.043 Uiso 1 1 calc R . .
H37F H 1.5268 1.7028 0.1365 0.043 Uiso 1 1 calc R . .
C373 C 1.3681(2) 1.67627(19) 0.10211(9) 0.0282(7) Uani 1 1 d . . .
H37G H 1.3274 1.6388 0.1233 0.042 Uiso 1 1 calc R . .
H37H H 1.4336 1.6400 0.0932 0.042 Uiso 1 1 calc R . .
H37I H 1.3273 1.6925 0.0813 0.042 Uiso 1 1 calc R . .
C41 C 1.1505(2) 1.3008(2) 0.42264(8) 0.0270(7) Uani 1 1 d . . .
C42 C 1.1278(2) 1.3956(2) 0.42746(9) 0.0369(8) Uani 1 1 d . . .
H42 H 1.0577 1.4182 0.4363 0.044 Uiso 1 1 calc R . .
C43 C 1.2059(3) 1.4574(2) 0.41962(11) 0.0483(10) Uani 1 1 d . . .
C431 C 1.1817(3) 1.5582(3) 0.42794(17) 0.0942(19) Uani 1 1 d . . .
H43A H 1.1957 1.5633 0.4535 0.141 Uiso 1 1 calc R . .
H43B H 1.1077 1.5776 0.4266 0.141 Uiso 1 1 calc R . .
H43C H 1.2259 1.5988 0.4091 0.141 Uiso 1 1 calc R . .
C44 C 1.3078(3) 1.4237(2) 0.40511(10) 0.0420(9) Uani 1 1 d . . .
H44 H 1.3613 1.4658 0.3994 0.050 Uiso 1 1 calc R . .
C45 C 1.3333(2) 1.3313(2) 0.39884(9) 0.0334(8) Uani 1 1 d . . .
C451 C 1.4447(2) 1.2965(2) 0.38378(10) 0.0473(9) Uani 1 1 d . . .
H45A H 1.4927 1.3418 0.3868 0.071 Uiso 1 1 calc R . .
H45B H 1.4506 1.2893 0.3568 0.071 Uiso 1 1 calc R . .
H45C H 1.4629 1.2359 0.3980 0.071 Uiso 1 1 calc R . .
C46 C 1.2541(2) 1.2694(2) 0.40833(8) 0.0265(7) Uani 1 1 d . . .
H46 H 1.2707 1.2052 0.4051 0.032 Uiso 1 1 calc R . .
C47 C 1.0341(2) 1.2053(2) 0.47286(8) 0.0366(8) Uani 1 1 d . . .
C471 C 0.9784(3) 1.2870(3) 0.49377(10) 0.0540(10) Uani 1 1 d . . .
H47A H 1.0272 1.3351 0.4923 0.081 Uiso 1 1 calc R . .
H47B H 0.9545 1.2640 0.5205 0.081 Uiso 1 1 calc R . .
H47C H 0.9179 1.3140 0.4818 0.081 Uiso 1 1 calc R . .
C472 C 1.1298(3) 1.1664(3) 0.49189(9) 0.0525(10) Uani 1 1 d . . .
H47D H 1.1770 1.2159 0.4901 0.079 Uiso 1 1 calc R . .
H47E H 1.1669 1.1142 0.4790 0.079 Uiso 1 1 calc R . .
H47F H 1.1064 1.1443 0.5187 0.079 Uiso 1 1 calc R . .
C473 C 0.9599(2) 1.1296(2) 0.47617(9) 0.0404(9) Uani 1 1 d . . .
H47G H 0.8983 1.1552 0.4646 0.061 Uiso 1 1 calc R . .
H47H H 0.9378 1.1073 0.5031 0.061 Uiso 1 1 calc R . .
H47I H 0.9955 1.0774 0.4630 0.061 Uiso 1 1 calc R . .
C51 C 1.1776(2) 1.15170(18) 0.32232(8) 0.0216(6) Uani 1 1 d . . .
C52 C 1.1236(2) 1.13604(19) 0.29364(8) 0.0257(7) Uani 1 1 d . . .
H52 H 1.0662 1.0981 0.2997 0.031 Uiso 1 1 calc R . .
C53 C 1.1535(2) 1.1760(2) 0.25605(8) 0.0288(7) Uani 1 1 d . . .
C531 C 1.0931(3) 1.1605(3) 0.22529(9) 0.0450(9) Uani 1 1 d . . .
H53A H 1.1005 1.0938 0.2221 0.067 Uiso 1 1 calc R . .
H53B H 1.1209 1.1969 0.2013 0.067 Uiso 1 1 calc R . .
H53C H 1.0189 1.1807 0.2326 0.067 Uiso 1 1 calc R . .
C54 C 1.2394(2) 1.2296(2) 0.24802(9) 0.0321(8) Uani 1 1 d . . .
H54 H 1.2592 1.2578 0.2227 0.038 Uiso 1 1 calc R . .
C55 C 1.2970(2) 1.2435(2) 0.27546(9) 0.0310(7) Uani 1 1 d . . .
C551 C 1.3921(3) 1.2986(2) 0.26550(10) 0.0493(10) Uani 1 1 d . . .
H55A H 1.4520 1.2591 0.2541 0.074 Uiso 1 1 calc R . .
H55B H 1.4082 1.3190 0.2886 0.074 Uiso 1 1 calc R . .
H55C H 1.3782 1.3536 0.2473 0.074 Uiso 1 1 calc R . .
C56 C 1.2645(2) 1.20442(19) 0.31278(8) 0.0266(7) Uani 1 1 d . . .
H56 H 1.3024 1.2138 0.3321 0.032 Uiso 1 1 calc R . .
C57 C 1.1930(2) 1.01985(19) 0.37382(8) 0.0246(7) Uani 1 1 d . . .
C571 C 1.3122(2) 1.0192(2) 0.36796(9) 0.0337(8) Uani 1 1 d . . .
H57A H 1.3387 1.0368 0.3410 0.051 Uiso 1 1 calc R . .
H57B H 1.3425 0.9563 0.3761 0.051 Uiso 1 1 calc R . .
H57C H 1.3319 1.0641 0.3830 0.051 Uiso 1 1 calc R . .
C572 C 1.1627(2) 0.9493(2) 0.35043(8) 0.0299(7) Uani 1 1 d . . .
H57D H 1.0862 0.9493 0.3542 0.045 Uiso 1 1 calc R . .
H57E H 1.1935 0.8866 0.3586 0.045 Uiso 1 1 calc R . .
H57F H 1.1890 0.9669 0.3234 0.045 Uiso 1 1 calc R . .
C573 C 1.1519(2) 0.9922(2) 0.41583(8) 0.0338(8) Uani 1 1 d . . .
H57G H 1.0754 0.9925 0.4196 0.051 Uiso 1 1 calc R . .
H57H H 1.1715 1.0370 0.4309 0.051 Uiso 1 1 calc R . .
H57I H 1.1823 0.9293 0.4239 0.051 Uiso 1 1 calc R . .
C61 C 0.88768(19) 1.12568(18) 0.36103(8) 0.0189(6) Uani 1 1 d . . .
C62 C 0.8653(2) 1.13037(19) 0.32417(8) 0.0227(7) Uani 1 1 d . . .
H62 H 0.8673 1.1885 0.3083 0.027 Uiso 1 1 calc R . .
C63 C 0.8401(2) 1.0521(2) 0.31010(8) 0.0267(7) Uani 1 1 d . . .
C631 C 0.8126(2) 1.0605(2) 0.27059(9) 0.0366(8) Uani 1 1 d . . .
H63A H 0.7867 1.1253 0.2630 0.055 Uiso 1 1 calc R . .
H63B H 0.7581 1.0187 0.2704 0.055 Uiso 1 1 calc R . .
H63C H 0.8751 1.0431 0.2527 0.055 Uiso 1 1 calc R . .
C64 C 0.8405(2) 0.9672(2) 0.33378(8) 0.0258(7) Uani 1 1 d . . .
H64 H 0.8245 0.9129 0.3245 0.031 Uiso 1 1 calc R . .
C65 C 0.8637(2) 0.95919(19) 0.37057(8) 0.0254(7) Uani 1 1 d . . .
C651 C 0.8653(2) 0.8664(2) 0.39550(9) 0.0369(8) Uani 1 1 d . . .
H65A H 0.9369 0.8471 0.4002 0.055 Uiso 1 1 calc R . .
H65B H 0.8409 0.8192 0.3827 0.055 Uiso 1 1 calc R . .
H65C H 0.8191 0.8727 0.4198 0.055 Uiso 1 1 calc R . .
C66 C 0.8859(2) 1.03991(19) 0.38389(8) 0.0222(6) Uani 1 1 d . . .
H66 H 0.9000 1.0362 0.4091 0.027 Uiso 1 1 calc R . .
C67 C 0.8180(2) 1.27519(19) 0.38676(8) 0.0238(7) Uani 1 1 d . . .
C671 C 0.8545(2) 1.3592(2) 0.40079(9) 0.0353(8) Uani 1 1 d . . .
H67A H 0.9038 1.3906 0.3804 0.053 Uiso 1 1 calc R . .
H67B H 0.8894 1.3377 0.4229 0.053 Uiso 1 1 calc R . .
H67C H 0.7939 1.4030 0.4080 0.053 Uiso 1 1 calc R . .
C672 C 0.7595(2) 1.3113(2) 0.35337(9) 0.0324(7) Uani 1 1 d . . .
H67D H 0.8074 1.3426 0.3325 0.049 Uiso 1 1 calc R . .
H67E H 0.7006 1.3559 0.3617 0.049 Uiso 1 1 calc R . .
H67F H 0.7330 1.2586 0.3446 0.049 Uiso 1 1 calc R . .
C673 C 0.7405(2) 1.2262(2) 0.41814(9) 0.0342(8) Uani 1 1 d . . .
H67G H 0.7755 1.2021 0.4400 0.051 Uiso 1 1 calc R . .
H67H H 0.7148 1.1742 0.4086 0.051 Uiso 1 1 calc R . .
H67I H 0.6813 1.2710 0.4260 0.051 Uiso 1 1 calc R . .
C70 C 1.0304(2) 1.66227(18) 0.19122(7) 0.0194(6) Uani 1 1 d . . .
H70 H 0.9718 1.6847 0.1790 0.023 Uiso 1 1 calc R . .
C71 C 1.0161(2) 1.59715(18) 0.22332(8) 0.0224(6) Uani 1 1 d . . .
H71 H 0.9485 1.5766 0.2329 0.027 Uiso 1 1 calc R . .
C72 C 1.1003(2) 1.56182(18) 0.24157(8) 0.0213(6) Uani 1 1 d . . .
C73 C 1.1967(2) 1.5971(2) 0.22675(9) 0.0305(7) Uani 1 1 d . . .
H73 H 1.2563 1.5763 0.2386 0.037 Uiso 1 1 calc R . .
C74 C 1.2052(2) 1.66204(19) 0.19495(8) 0.0270(7) Uani 1 1 d . . .
H74 H 1.2718 1.6848 0.1854 0.032 Uiso 1 1 calc R . .
C75 C 1.0210(2) 1.34705(19) 0.30676(8) 0.0242(7) Uani 1 1 d . . .
H75 H 0.9770 1.2983 0.3072 0.029 Uiso 1 1 calc R . .
C76 C 1.0268(2) 1.41623(19) 0.27640(8) 0.0236(7) Uani 1 1 d . . .
H76 H 0.9872 1.4148 0.2566 0.028 Uiso 1 1 calc R . .
C77 C 1.0906(2) 1.48804(18) 0.27471(8) 0.0207(6) Uani 1 1 d . . .
C78 C 1.1454(2) 1.4860(2) 0.30455(8) 0.0285(7) Uani 1 1 d . . .
H78 H 1.1893 1.5345 0.3047 0.034 Uiso 1 1 calc R . .
C79 C 1.1370(2) 1.41388(19) 0.33425(9) 0.0273(7) Uani 1 1 d . . .
B1 B 0.6596(2) 1.3442(2) 0.12515(9) 0.0225(7) Uani 1 1 d . . .
C81 C 0.7650(2) 1.37271(18) 0.09423(8) 0.0210(6) Uani 1 1 d . . .
F82 F 0.69988(12) 1.53263(10) 0.08839(4) 0.0285(4) Uani 1 1 d . . .
C82 C 0.7793(2) 1.46571(19) 0.07988(8) 0.0231(7) Uani 1 1 d . . .
F83 F 0.87744(13) 1.58908(11) 0.04573(5) 0.0338(4) Uani 1 1 d . . .
C83 C 0.8703(2) 1.49711(19) 0.05821(8) 0.0238(7) Uani 1 1 d . . .
C84 C 0.9557(2) 1.43433(19) 0.05034(8) 0.0236(7) Uani 1 1 d . . .
F84 F 1.04785(12) 1.46400(11) 0.03133(5) 0.0319(4) Uani 1 1 d . . .
F85 F 1.03016(12) 1.27813(11) 0.05585(5) 0.0322(4) Uani 1 1 d . . .
C85 C 0.9471(2) 1.34148(19) 0.06315(8) 0.0232(7) Uani 1 1 d . . .
F86 F 0.85391(11) 1.21965(10) 0.09595(5) 0.0281(4) Uani 1 1 d . . .
C86 C 0.8535(2) 1.31286(18) 0.08430(8) 0.0216(6) Uani 1 1 d . . .
C91 C 0.6471(2) 1.22924(18) 0.13310(8) 0.0201(6) Uani 1 1 d . . .
F92 F 0.65904(12) 1.22711(10) 0.06663(4) 0.0273(4) Uani 1 1 d . . .
C92 C 0.6457(2) 1.18031(18) 0.10251(8) 0.0207(6) Uani 1 1 d . . .
C93 C 0.6330(2) 1.08615(19) 0.10527(8) 0.0233(7) Uani 1 1 d . . .
F93 F 0.63476(13) 1.04406(11) 0.07384(5) 0.0345(4) Uani 1 1 d . . .
F94 F 0.60691(13) 0.94216(11) 0.14423(5) 0.0353(4) Uani 1 1 d . . .
C94 C 0.6190(2) 1.03512(18) 0.14061(9) 0.0245(7) Uani 1 1 d . . .
F95 F 0.60192(13) 1.02978(11) 0.20712(5) 0.0348(4) Uani 1 1 d . . .
C95 C 0.6173(2) 1.07881(19) 0.17213(8) 0.0245(7) Uani 1 1 d . . .
F96 F 0.62392(12) 1.21068(10) 0.20117(4) 0.0278(4) Uani 1 1 d . . .
C96 C 0.6298(2) 1.17383(19) 0.16802(8) 0.0211(6) Uani 1 1 d . . .
C101 C 0.5466(2) 1.38431(18) 0.11105(8) 0.0208(6) Uani 1 1 d . . .
F102 F 0.45908(12) 1.34138(11) 0.17375(4) 0.0286(4) Uani 1 1 d . . .
C102 C 0.4538(2) 1.37585(19) 0.13672(8) 0.0244(7) Uani 1 1 d . . .
F103 F 0.26910(12) 1.38570(12) 0.15494(5) 0.0343(4) Uani 1 1 d . . .
C103 C 0.3551(2) 1.39758(19) 0.12767(8) 0.0245(7) Uani 1 1 d . . .
C104 C 0.3436(2) 1.42910(19) 0.09074(8) 0.0245(7) Uani 1 1 d . . .
F104 F 0.24796(12) 1.44758(11) 0.08071(5) 0.0347(4) Uani 1 1 d . . .
F105 F 0.42114(12) 1.47321(12) 0.02783(5) 0.0356(4) Uani 1 1 d . . .
C105 C 0.4323(2) 1.44052(19) 0.06405(8) 0.0251(7) Uani 1 1 d . . .
F106 F 0.61193(12) 1.42754(11) 0.04516(4) 0.0286(4) Uani 1 1 d . . .
C106 C 0.5304(2) 1.41767(18) 0.07421(8) 0.0225(6) Uani 1 1 d . . .
C111 C 0.6791(2) 1.38867(19) 0.16335(8) 0.0216(6) Uani 1 1 d . . .
F112 F 0.54914(13) 1.51788(11) 0.16119(5) 0.0321(4) Uani 1 1 d . . .
C112 C 0.6289(2) 1.46941(19) 0.17702(8) 0.0247(7) Uani 1 1 d . . .
F113 F 0.60329(14) 1.58751(12) 0.21850(5) 0.0407(5) Uani 1 1 d . . .
C113 C 0.6553(2) 1.5077(2) 0.20721(8) 0.0285(7) Uani 1 1 d . . .
C114 C 0.7360(2) 1.4648(2) 0.22503(8) 0.0315(8) Uani 1 1 d . . .
F114 F 0.76520(13) 1.50202(13) 0.25372(5) 0.0433(5) Uani 1 1 d . . .
C115 C 0.7885(2) 1.3840(2) 0.21290(9) 0.0298(7) Uani 1 1 d . . .
F115 F 0.86777(13) 1.33990(13) 0.23039(5) 0.0397(5) Uani 1 1 d . . .
F116 F 0.81940(12) 1.27151(11) 0.17130(5) 0.0290(4) Uani 1 1 d . . .
C116 C 0.7610(2) 1.34905(19) 0.18227(8) 0.0241(7) Uani 1 1 d . . .
B2 B 0.5698(2) 1.7044(2) 0.37878(9) 0.0214(7) Uani 1 1 d . . .
C121 C 0.4895(2) 1.6750(2) 0.41865(8) 0.0227(6) Uani 1 1 d . . .
C122 C 0.4894(2) 1.5817(2) 0.43454(8) 0.0252(7) Uani 1 1 d . . .
F122 F 0.55999(12) 1.51674(11) 0.41809(4) 0.0293(4) Uani 1 1 d . . .
F123 F 0.42835(13) 1.45612(12) 0.47954(5) 0.0397(5) Uani 1 1 d . . .
C123 C 0.4230(2) 1.5483(2) 0.46663(8) 0.0296(7) Uani 1 1 d . . .
F124 F 0.28385(14) 1.57896(14) 0.51636(5) 0.0512(5) Uani 1 1 d . . .
C124 C 0.3500(2) 1.6097(2) 0.48495(8) 0.0338(8) Uani 1 1 d . . .
F125 F 0.27106(13) 1.76373(13) 0.48701(5) 0.0471(5) Uani 1 1 d . . .
C125 C 0.3443(2) 1.7021(2) 0.47019(8) 0.0314(7) Uani 1 1 d . . .
F126 F 0.39606(12) 1.82534(11) 0.42511(5) 0.0332(4) Uani 1 1 d . . .
C126 C 0.4114(2) 1.7327(2) 0.43774(8) 0.0250(7) Uani 1 1 d . . .
C132 C 0.5722(2) 1.81939(18) 0.36670(8) 0.0210(6) Uani 1 1 d . . .
C133 C 0.5609(2) 1.87077(19) 0.33193(8) 0.0230(7) Uani 1 1 d . . .
F133 F 0.54276(12) 1.82830(10) 0.30231(4) 0.0279(4) Uani 1 1 d . . .
C134 C 0.5651(2) 1.9667(2) 0.32427(9) 0.0267(7) Uani 1 1 d . . .
F134 F 0.54996(13) 2.01242(11) 0.28979(5) 0.0373(4) Uani 1 1 d . . .
F135 F 0.58879(13) 2.11041(11) 0.34469(5) 0.0411(5) Uani 1 1 d . . .
C135 C 0.5843(2) 2.01655(19) 0.35173(9) 0.0277(7) Uani 1 1 d . . .
F136 F 0.62106(13) 2.01707(12) 0.41380(5) 0.0398(5) Uani 1 1 d . . .
C136 C 0.5995(2) 1.9697(2) 0.38662(9) 0.0272(7) Uani 1 1 d . . .
F137 F 0.61127(12) 1.83142(11) 0.42782(4) 0.0315(4) Uani 1 1 d . . .
C137 C 0.5946(2) 1.8738(2) 0.39300(8) 0.0246(7) Uani 1 1 d . . .
C141 C 0.5240(2) 1.65125(19) 0.34781(7) 0.0204(6) Uani 1 1 d . . .
F142 F 0.65997(12) 1.52683(10) 0.34142(4) 0.0275(4) Uani 1 1 d . . .
C142 C 0.5679(2) 1.56988(19) 0.33303(8) 0.0218(6) Uani 1 1 d . . .
C143 C 0.5226(2) 1.52560(19) 0.30864(8) 0.0245(7) Uani 1 1 d . . .
F143 F 0.56964(12) 1.44580(11) 0.29548(5) 0.0318(4) Uani 1 1 d . . .
F144 F 0.38753(14) 1.52303(12) 0.27317(5) 0.0449(5) Uani 1 1 d . . .
C144 C 0.4301(2) 1.5639(2) 0.29797(9) 0.0286(7) Uani 1 1 d . . .
F145 F 0.28805(13) 1.68012(12) 0.30212(5) 0.0421(5) Uani 1 1 d . . .
C145 C 0.3805(2) 1.6429(2) 0.31246(9) 0.0283(7) Uani 1 1 d . . .
F146 F 0.37244(11) 1.75934(11) 0.35154(5) 0.0299(4) Uani 1 1 d . . .
C146 C 0.4267(2) 1.68287(19) 0.33747(8) 0.0232(7) Uani 1 1 d . . .
C152 C 0.6944(2) 1.66984(18) 0.38101(8) 0.0207(6) Uani 1 1 d . . .
C153 C 0.7669(2) 1.67383(19) 0.34753(8) 0.0220(6) Uani 1 1 d . . .
F153 F 0.73351(12) 1.70567(11) 0.31389(4) 0.0288(4) Uani 1 1 d . . .
C154 C 0.8713(2) 1.64475(19) 0.34547(8) 0.0264(7) Uani 1 1 d . . .
F154 F 0.93658(12) 1.64798(12) 0.31133(5) 0.0395(4) Uani 1 1 d . . .
F155 F 1.01317(13) 1.58195(13) 0.37661(5) 0.0479(5) Uani 1 1 d . . .
C155 C 0.9105(2) 1.6113(2) 0.37817(9) 0.0303(7) Uani 1 1 d . . .
F156 F 0.88283(13) 1.57759(12) 0.44497(5) 0.0396(4) Uani 1 1 d . . .
C156 C 0.8444(2) 1.6089(2) 0.41249(8) 0.0274(7) Uani 1 1 d . . .
C157 C 0.7390(2) 1.63840(19) 0.41344(8) 0.0230(7) Uani 1 1 d . . .
F157 F 0.68069(12) 1.63418(11) 0.44850(4) 0.0302(4) Uani 1 1 d . . .
C1S C 0.7119(3) 0.8538(3) 0.00502(10) 0.0438(9) Uani 1 1 d . . .
F1S F 0.78324(16) 0.90845(16) 0.01256(7) 0.0682(6) Uani 1 1 d . . .
C2S C 0.6252(3) 0.8955(2) -0.00917(9) 0.0418(9) Uani 1 1 d . . .
F2S F 0.61448(15) 0.99011(14) -0.01635(6) 0.0637(6) Uani 1 1 d . . .
C3S C 0.5504(3) 0.8433(2) -0.01672(9) 0.0427(9) Uani 1 1 d . . .
H3S H 0.4905 0.8729 -0.0267 0.051 Uiso 1 1 calc R . .
C4S C 0.5643(3) 0.7466(3) -0.00948(10) 0.0488(9) Uani 1 1 d . . .
H4S H 0.5132 0.7093 -0.0142 0.059 Uiso 1 1 calc R . .
C5S C 0.6524(3) 0.7045(3) 0.00462(11) 0.0584(11) Uani 1 1 d . . .
H5S H 0.6621 0.6381 0.0093 0.070 Uiso 1 1 calc R . .
C6S C 0.7269(3) 0.7590(3) 0.01196(11) 0.0563(11) Uani 1 1 d . . .
H6S H 0.7875 0.7303 0.0217 0.068 Uiso 1 1 calc R . .
H79 H 1.176(2) 1.4082(18) 0.3566(8) 0.026(7) Uiso 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N2 1.902(2) . ?
Ti1 N1 1.902(2) . ?
Ti1 N3 1.953(2) . ?
Ti1 N7 2.209(2) . ?
Ti1 C11 2.500(3) . ?
Ti1 C21 2.615(3) . ?
Ti2 N4 1.907(2) . ?
Ti2 N5 1.909(2) . ?
Ti2 N6 1.934(2) . ?
Ti2 N8 2.213(2) . ?
Ti2 C41 2.554(3) . ?
Ti2 C51 2.623(3) . ?
N1 C11 1.459(3) . ?
N1 C17 1.517(3) . ?
N2 C21 1.447(3) . ?
N2 C27 1.506(3) . ?
N3 C31 1.453(3) . ?
N3 C37 1.533(3) . ?
N4 C41 1.444(4) . ?
N4 C47 1.516(4) . ?
N5 C51 1.457(3) . ?
N5 C57 1.511(3) . ?
N6 C61 1.452(3) . ?
N6 C67 1.538(3) . ?
N7 C74 1.348(3) . ?
N7 C70 1.355(3) . ?
N8 C75 1.346(3) . ?
N8 C79 1.350(3) . ?
C11 C16 1.397(4) . ?
C11 C12 1.405(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.395(4) . ?
C13 C131 1.518(4) . ?
C14 C15 1.394(4) . ?
C15 C16 1.394(4) . ?
C15 C151 1.513(4) . ?
C17 C172 1.524(4) . ?
C17 C171 1.531(4) . ?
C17 C173 1.532(4) . ?
C21 C22 1.400(4) . ?
C21 C26 1.407(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.389(4) . ?
C23 C231 1.508(4) . ?
C24 C25 1.394(4) . ?
C25 C26 1.390(4) . ?
C25 C251 1.514(4) . ?
C27 C271 1.520(4) . ?
C27 C272 1.534(4) . ?
C27 C273 1.540(4) . ?
C31 C36 1.392(4) . ?
C31 C32 1.396(4) . ?
C32 C33 1.395(4) . ?
C33 C34 1.396(4) . ?
C33 C331 1.517(4) . ?
C34 C35 1.387(4) . ?
C35 C36 1.389(4) . ?
C35 C351 1.517(4) . ?
C37 C373 1.532(4) . ?
C37 C371 1.538(4) . ?
C37 C372 1.543(4) . ?
C41 C42 1.401(4) . ?
C41 C46 1.408(4) . ?
C42 C43 1.390(5) . ?
C43 C44 1.400(5) . ?
C43 C431 1.518(5) . ?
C44 C45 1.383(4) . ?
C45 C46 1.402(4) . ?
C45 C451 1.514(4) . ?
C47 C473 1.513(5) . ?
C47 C471 1.537(4) . ?
C47 C472 1.540(4) . ?
C51 C56 1.397(4) . ?
C51 C52 1.398(4) . ?
C52 C53 1.401(4) . ?
C53 C54 1.393(4) . ?
C53 C531 1.514(4) . ?
C54 C55 1.384(4) . ?
C55 C56 1.394(4) . ?
C55 C551 1.507(4) . ?
C57 C573 1.525(4) . ?
C57 C571 1.527(4) . ?
C57 C572 1.529(4) . ?
C61 C66 1.391(4) . ?
C61 C62 1.396(4) . ?
C62 C63 1.391(4) . ?
C63 C64 1.395(4) . ?
C63 C631 1.509(4) . ?
C64 C65 1.393(4) . ?
C65 C66 1.395(4) . ?
C65 C651 1.508(4) . ?
C67 C671 1.525(4) . ?
C67 C673 1.526(4) . ?
C67 C672 1.533(4) . ?
C70 C71 1.384(4) . ?
C71 C72 1.388(4) . ?
C72 C73 1.394(4) . ?
C72 C77 1.484(4) . ?
C73 C74 1.372(4) . ?
C75 C76 1.373(4) . ?
C76 C77 1.385(4) . ?
C77 C78 1.382(4) . ?
C78 C79 1.385(4) . ?
B1 C101 1.658(4) . ?
B1 C81 1.658(4) . ?
B1 C111 1.661(4) . ?
B1 C91 1.669(4) . ?
C81 C86 1.390(4) . ?
C81 C82 1.393(4) . ?
F82 C82 1.363(3) . ?
C82 C83 1.382(4) . ?
F83 C83 1.352(3) . ?
C83 C84 1.374(4) . ?
C84 F84 1.353(3) . ?
C84 C85 1.368(4) . ?
F85 C85 1.354(3) . ?
C85 C86 1.390(4) . ?
F86 C86 1.355(3) . ?
C91 C96 1.390(4) . ?
C91 C92 1.390(4) . ?
F92 C92 1.363(3) . ?
C92 C93 1.377(4) . ?
C93 F93 1.351(3) . ?
C93 C94 1.372(4) . ?
F94 C94 1.356(3) . ?
C94 C95 1.367(4) . ?
F95 C95 1.350(3) . ?
C95 C96 1.386(4) . ?
F96 C96 1.358(3) . ?
C101 C106 1.389(4) . ?
C101 C102 1.392(4) . ?
F102 C102 1.366(3) . ?
C102 C103 1.372(4) . ?
F103 C103 1.363(3) . ?
C103 C104 1.371(4) . ?
C104 F104 1.343(3) . ?
C104 C105 1.376(4) . ?
F105 C105 1.349(3) . ?
C105 C106 1.381(4) . ?
F106 C106 1.358(3) . ?
C111 C112 1.385(4) . ?
C111 C116 1.391(4) . ?
F112 C112 1.353(3) . ?
C112 C113 1.391(4) . ?
F113 C113 1.351(3) . ?
C113 C114 1.371(4) . ?
C114 F114 1.352(3) . ?
C114 C115 1.376(4) . ?
C115 F115 1.356(3) . ?
C115 C116 1.386(4) . ?
F116 C116 1.352(3) . ?
B2 C121 1.653(4) . ?
B2 C141 1.656(4) . ?
B2 C152 1.656(4) . ?
B2 C132 1.662(4) . ?
C121 C122 1.391(4) . ?
C121 C126 1.392(4) . ?
C122 F122 1.364(3) . ?
C122 C123 1.378(4) . ?
F123 C123 1.349(3) . ?
C123 C124 1.374(4) . ?
F124 C124 1.349(3) . ?
C124 C125 1.368(4) . ?
F125 C125 1.355(3) . ?
C125 C126 1.380(4) . ?
F126 C126 1.359(3) . ?
C132 C133 1.386(4) . ?
C132 C137 1.394(4) . ?
C133 F133 1.365(3) . ?
C133 C134 1.382(4) . ?
C134 F134 1.357(3) . ?
C134 C135 1.370(4) . ?
F135 C135 1.352(3) . ?
C135 C136 1.376(4) . ?
F136 C136 1.349(3) . ?
C136 C137 1.382(4) . ?
F137 C137 1.358(3) . ?
C141 C142 1.385(4) . ?
C141 C146 1.394(4) . ?
F142 C142 1.352(3) . ?
C142 C143 1.392(4) . ?
C143 F143 1.353(3) . ?
C143 C144 1.364(4) . ?
F144 C144 1.354(3) . ?
C144 C145 1.373(4) . ?
F145 C145 1.355(3) . ?
C145 C146 1.380(4) . ?
F146 C146 1.358(3) . ?
C152 C157 1.390(4) . ?
C152 C153 1.393(4) . ?
C153 F153 1.359(3) . ?
C153 C154 1.370(4) . ?
C154 F154 1.365(3) . ?
C154 C155 1.369(4) . ?
F155 C155 1.351(3) . ?
C155 C156 1.375(4) . ?
F156 C156 1.351(3) . ?
C156 C157 1.388(4) . ?
C157 F157 1.351(3) . ?
C1S C6S 1.359(5) . ?
C1S F1S 1.363(4) . ?
C1S C2S 1.365(5) . ?
C2S F2S 1.354(4) . ?
C2S C3S 1.375(5) . ?
C3S C4S 1.385(5) . ?
C4S C5S 1.381(5) . ?
C5S C6S 1.391(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ti1 N1 110.30(10) . . ?
N2 Ti1 N3 110.10(9) . . ?
N1 Ti1 N3 113.45(9) . . ?
N2 Ti1 N7 112.60(9) . . ?
N1 Ti1 N7 113.79(9) . . ?
N3 Ti1 N7 95.91(9) . . ?
N2 Ti1 C11 107.04(9) . . ?
N1 Ti1 C11 35.55(9) . . ?
N3 Ti1 C11 139.45(9) . . ?
N7 Ti1 C11 84.30(8) . . ?
N2 Ti1 C21 32.79(9) . . ?
N1 Ti1 C21 127.82(9) . . ?
N3 Ti1 C21 114.74(9) . . ?
N7 Ti1 C21 79.82(8) . . ?
C11 Ti1 C21 105.24(9) . . ?
N4 Ti2 N5 112.06(10) . . ?
N4 Ti2 N6 111.30(10) . . ?
N5 Ti2 N6 108.18(9) . . ?
N4 Ti2 N8 119.17(9) . . ?
N5 Ti2 N8 109.72(9) . . ?
N6 Ti2 N8 94.79(9) . . ?
N4 Ti2 C41 34.02(9) . . ?
N5 Ti2 C41 110.71(9) . . ?
N6 Ti2 C41 136.30(9) . . ?
N8 Ti2 C41 90.32(9) . . ?
N4 Ti2 C51 135.92(9) . . ?
N5 Ti2 C51 32.98(8) . . ?
N6 Ti2 C51 107.24(9) . . ?
N8 Ti2 C51 77.06(8) . . ?
C41 Ti2 C51 116.18(9) . . ?
C11 N1 C17 114.4(2) . . ?
C11 N1 Ti1 95.17(15) . . ?
C17 N1 Ti1 149.93(17) . . ?
C21 N2 C27 116.4(2) . . ?
C21 N2 Ti1 101.81(16) . . ?
C27 N2 Ti1 141.59(18) . . ?
C31 N3 C37 110.87(19) . . ?
C31 N3 Ti1 118.98(16) . . ?
C37 N3 Ti1 130.14(16) . . ?
C41 N4 C47 115.5(2) . . ?
C41 N4 Ti2 98.34(16) . . ?
C47 N4 Ti2 146.1(2) . . ?
C51 N5 C57 113.8(2) . . ?
C51 N5 Ti2 101.53(16) . . ?
C57 N5 Ti2 144.34(17) . . ?
C61 N6 C67 112.7(2) . . ?
C61 N6 Ti2 120.58(16) . . ?
C67 N6 Ti2 126.68(16) . . ?
C74 N7 C70 116.5(2) . . ?
C74 N7 Ti1 120.80(17) . . ?
C70 N7 Ti1 122.61(18) . . ?
C75 N8 C79 116.8(2) . . ?
C75 N8 Ti2 116.72(17) . . ?
C79 N8 Ti2 126.38(19) . . ?
C16 C11 C12 118.9(2) . . ?
C16 C11 N1 120.6(2) . . ?
C12 C11 N1 120.5(2) . . ?
C16 C11 Ti1 105.98(17) . . ?
C12 C11 Ti1 111.59(18) . . ?
N1 C11 Ti1 49.28(12) . . ?
C13 C12 C11 120.7(3) . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 C131 120.7(2) . . ?
C12 C13 C131 120.7(2) . . ?
C15 C14 C13 122.4(2) . . ?
C14 C15 C16 117.8(2) . . ?
C14 C15 C151 121.0(2) . . ?
C16 C15 C151 121.2(3) . . ?
C15 C16 C11 121.7(3) . . ?
N1 C17 C172 110.7(2) . . ?
N1 C17 C171 107.7(2) . . ?
C172 C17 C171 109.8(2) . . ?
N1 C17 C173 110.5(2) . . ?
C172 C17 C173 108.8(2) . . ?
C171 C17 C173 109.4(2) . . ?
C22 C21 C26 118.2(3) . . ?
C22 C21 N2 119.8(2) . . ?
C26 C21 N2 121.9(2) . . ?
C22 C21 Ti1 100.98(18) . . ?
C26 C21 Ti1 118.59(18) . . ?
N2 C21 Ti1 45.41(12) . . ?
C23 C22 C21 121.5(3) . . ?
C24 C23 C22 118.3(3) . . ?
C24 C23 C231 121.3(3) . . ?
C22 C23 C231 120.4(3) . . ?
C23 C24 C25 122.2(3) . . ?
C26 C25 C24 118.2(3) . . ?
C26 C25 C251 120.8(3) . . ?
C24 C25 C251 120.9(3) . . ?
C25 C26 C21 121.5(3) . . ?
N2 C27 C271 108.2(2) . . ?
N2 C27 C272 108.1(2) . . ?
C271 C27 C272 110.0(2) . . ?
N2 C27 C273 111.8(2) . . ?
C271 C27 C273 108.3(2) . . ?
C272 C27 C273 110.4(2) . . ?
C36 C31 C32 118.5(3) . . ?
C36 C31 N3 120.8(2) . . ?
C32 C31 N3 120.7(2) . . ?
C33 C32 C31 120.9(3) . . ?
C32 C33 C34 118.8(3) . . ?
C32 C33 C331 120.4(3) . . ?
C34 C33 C331 120.8(3) . . ?
C35 C34 C33 121.5(3) . . ?
C34 C35 C36 118.4(3) . . ?
C34 C35 C351 120.6(3) . . ?
C36 C35 C351 121.0(3) . . ?
C35 C36 C31 121.8(3) . . ?
C373 C37 N3 109.0(2) . . ?
C373 C37 C371 110.7(2) . . ?
N3 C37 C371 109.3(2) . . ?
C373 C37 C372 108.2(2) . . ?
N3 C37 C372 112.6(2) . . ?
C371 C37 C372 107.0(2) . . ?
C42 C41 C46 118.5(3) . . ?
C42 C41 N4 122.3(3) . . ?
C46 C41 N4 119.2(3) . . ?
C42 C41 Ti2 122.0(2) . . ?
C46 C41 Ti2 97.91(18) . . ?
N4 C41 Ti2 47.63(12) . . ?
C43 C42 C41 121.2(3) . . ?
C42 C43 C44 118.5(3) . . ?
C42 C43 C431 120.5(3) . . ?
C44 C43 C431 121.0(3) . . ?
C45 C44 C43 122.3(3) . . ?
C44 C45 C46 118.2(3) . . ?
C44 C45 C451 121.1(3) . . ?
C46 C45 C451 120.7(3) . . ?
C45 C46 C41 121.2(3) . . ?
C473 C47 N4 108.2(2) . . ?
C473 C47 C471 109.5(3) . . ?
N4 C47 C471 112.6(3) . . ?
C473 C47 C472 109.8(3) . . ?
N4 C47 C472 108.9(2) . . ?
C471 C47 C472 107.8(3) . . ?
C56 C51 C52 119.2(3) . . ?
C56 C51 N5 119.6(2) . . ?
C52 C51 N5 121.2(2) . . ?
C56 C51 Ti2 106.49(18) . . ?
C52 C51 Ti2 114.00(18) . . ?
N5 C51 Ti2 45.49(11) . . ?
C51 C52 C53 120.4(3) . . ?
C54 C53 C52 118.3(3) . . ?
C54 C53 C531 121.6(3) . . ?
C52 C53 C531 120.1(3) . . ?
C55 C54 C53 122.7(3) . . ?
C54 C55 C56 117.8(3) . . ?
C54 C55 C551 121.4(3) . . ?
C56 C55 C551 120.8(3) . . ?
C55 C56 C51 121.4(3) . . ?
N5 C57 C573 108.3(2) . . ?
N5 C57 C571 111.0(2) . . ?
C573 C57 C571 109.4(2) . . ?
N5 C57 C572 109.6(2) . . ?
C573 C57 C572 109.2(2) . . ?
C571 C57 C572 109.2(2) . . ?
C66 C61 C62 118.6(2) . . ?
C66 C61 N6 119.7(2) . . ?
C62 C61 N6 121.7(2) . . ?
C63 C62 C61 121.8(3) . . ?
C62 C63 C64 117.8(3) . . ?
C62 C63 C631 120.3(3) . . ?
C64 C63 C631 121.9(3) . . ?
C65 C64 C63 122.3(3) . . ?
C64 C65 C66 118.0(3) . . ?
C64 C65 C651 121.4(3) . . ?
C66 C65 C651 120.5(3) . . ?
C61 C66 C65 121.5(3) . . ?
C671 C67 C673 109.9(2) . . ?
C671 C67 C672 108.2(2) . . ?
C673 C67 C672 107.4(2) . . ?
C671 C67 N6 108.6(2) . . ?
C673 C67 N6 110.1(2) . . ?
C672 C67 N6 112.7(2) . . ?
N7 C70 C71 122.7(3) . . ?
C70 C71 C72 120.2(2) . . ?
C71 C72 C73 117.0(2) . . ?
C71 C72 C77 122.3(2) . . ?
C73 C72 C77 120.7(2) . . ?
C74 C73 C72 119.8(3) . . ?
N7 C74 C73 123.8(3) . . ?
N8 C75 C76 123.7(2) . . ?
C75 C76 C77 119.7(3) . . ?
C78 C77 C76 117.1(3) . . ?
C78 C77 C72 122.4(2) . . ?
C76 C77 C72 120.5(2) . . ?
C77 C78 C79 120.5(3) . . ?
N8 C79 C78 122.2(3) . . ?
C101 B1 C81 114.7(2) . . ?
C101 B1 C111 113.2(2) . . ?
C81 B1 C111 101.6(2) . . ?
C101 B1 C91 101.3(2) . . ?
C81 B1 C91 113.5(2) . . ?
C111 B1 C91 113.1(2) . . ?
C86 C81 C82 112.4(2) . . ?
C86 C81 B1 125.8(2) . . ?
C82 C81 B1 121.1(2) . . ?
F82 C82 C83 116.2(2) . . ?
F82 C82 C81 118.8(2) . . ?
C83 C82 C81 125.0(3) . . ?
F83 C83 C84 119.6(2) . . ?
F83 C83 C82 120.9(3) . . ?
C84 C83 C82 119.5(2) . . ?
F84 C84 C85 120.4(2) . . ?
F84 C84 C83 120.7(2) . . ?
C85 C84 C83 118.8(2) . . ?
F85 C85 C84 120.1(2) . . ?
F85 C85 C86 120.2(2) . . ?
C84 C85 C86 119.7(3) . . ?
F86 C86 C85 114.8(2) . . ?
F86 C86 C81 120.6(2) . . ?
C85 C86 C81 124.6(2) . . ?
C96 C91 C92 112.9(2) . . ?
C96 C91 B1 127.6(2) . . ?
C92 C91 B1 119.3(2) . . ?
F92 C92 C93 116.1(2) . . ?
F92 C92 C91 118.9(2) . . ?
C93 C92 C91 125.0(3) . . ?
F93 C93 C94 120.1(2) . . ?
F93 C93 C92 120.9(2) . . ?
C94 C93 C92 118.9(3) . . ?
F94 C94 C95 120.3(3) . . ?
F94 C94 C93 120.3(3) . . ?
C95 C94 C93 119.4(2) . . ?
F95 C95 C94 120.1(2) . . ?
F95 C95 C96 120.2(3) . . ?
C94 C95 C96 119.7(3) . . ?
F96 C96 C95 114.9(2) . . ?
F96 C96 C91 121.2(2) . . ?
C95 C96 C91 123.9(3) . . ?
C106 C101 C102 113.2(2) . . ?
C106 C101 B1 127.0(2) . . ?
C102 C101 B1 119.4(2) . . ?
F102 C102 C103 116.1(2) . . ?
F102 C102 C101 118.9(2) . . ?
C103 C102 C101 125.0(3) . . ?
F103 C103 C104 120.2(2) . . ?
F103 C103 C102 120.3(3) . . ?
C104 C103 C102 119.5(3) . . ?
F104 C104 C103 120.9(2) . . ?
F104 C104 C105 120.6(3) . . ?
C103 C104 C105 118.5(3) . . ?
F105 C105 C104 118.6(2) . . ?
F105 C105 C106 121.0(2) . . ?
C104 C105 C106 120.4(3) . . ?
F106 C106 C105 115.2(2) . . ?
F106 C106 C101 121.3(2) . . ?
C105 C106 C101 123.5(3) . . ?
C112 C111 C116 113.7(3) . . ?
C112 C111 B1 126.8(3) . . ?
C116 C111 B1 119.1(2) . . ?
F112 C112 C111 121.3(2) . . ?
F112 C112 C113 114.7(2) . . ?
C111 C112 C113 124.0(3) . . ?
F113 C113 C114 120.1(3) . . ?
F113 C113 C112 120.3(3) . . ?
C114 C113 C112 119.6(3) . . ?
F114 C114 C113 120.7(3) . . ?
F114 C114 C115 120.1(3) . . ?
C113 C114 C115 119.1(3) . . ?
F115 C115 C114 120.1(3) . . ?
F115 C115 C116 120.4(3) . . ?
C114 C115 C116 119.5(3) . . ?
F116 C116 C115 115.5(3) . . ?
F116 C116 C111 120.5(2) . . ?
C115 C116 C111 124.0(3) . . ?
C121 B2 C141 102.0(2) . . ?
C121 B2 C152 113.6(2) . . ?
C141 B2 C152 111.8(2) . . ?
C121 B2 C132 113.8(2) . . ?
C141 B2 C132 113.3(2) . . ?
C152 B2 C132 102.7(2) . . ?
C122 C121 C126 112.8(2) . . ?
C122 C121 B2 119.7(2) . . ?
C126 C121 B2 127.2(2) . . ?
F122 C122 C123 115.9(3) . . ?
F122 C122 C121 119.2(2) . . ?
C123 C122 C121 124.9(3) . . ?
F123 C123 C124 120.3(3) . . ?
F123 C123 C122 120.3(3) . . ?
C124 C123 C122 119.3(3) . . ?
F124 C124 C125 120.7(3) . . ?
F124 C124 C123 120.6(3) . . ?
C125 C124 C123 118.6(3) . . ?
F125 C125 C124 119.9(3) . . ?
F125 C125 C126 119.7(3) . . ?
C124 C125 C126 120.3(3) . . ?
F126 C126 C125 115.0(3) . . ?
F126 C126 C121 121.1(2) . . ?
C125 C126 C121 123.9(3) . . ?
C133 C132 C137 113.0(2) . . ?
C133 C132 B2 128.2(2) . . ?
C137 C132 B2 118.7(2) . . ?
F133 C133 C134 114.7(2) . . ?
F133 C133 C132 121.0(2) . . ?
C134 C133 C132 124.3(3) . . ?
F134 C134 C135 119.4(3) . . ?
F134 C134 C133 120.8(3) . . ?
C135 C134 C133 119.8(3) . . ?
F135 C135 C134 120.6(3) . . ?
F135 C135 C136 120.3(3) . . ?
C134 C135 C136 119.1(3) . . ?
F136 C136 C135 120.1(3) . . ?
F136 C136 C137 120.8(3) . . ?
C135 C136 C137 119.1(3) . . ?
F137 C137 C136 116.3(3) . . ?
F137 C137 C132 119.0(2) . . ?
C136 C137 C132 124.7(3) . . ?
C142 C141 C146 113.6(2) . . ?
C142 C141 B2 126.6(2) . . ?
C146 C141 B2 119.6(2) . . ?
F142 C142 C141 121.8(2) . . ?
F142 C142 C143 114.3(2) . . ?
C141 C142 C143 123.9(3) . . ?
F143 C143 C144 120.2(3) . . ?
F143 C143 C142 120.7(2) . . ?
C144 C143 C142 119.1(3) . . ?
F144 C144 C143 119.4(3) . . ?
F144 C144 C145 120.5(3) . . ?
C143 C144 C145 120.1(3) . . ?
F145 C145 C144 120.0(3) . . ?
F145 C145 C146 121.3(3) . . ?
C144 C145 C146 118.8(3) . . ?
F146 C146 C145 115.9(2) . . ?
F146 C146 C141 119.8(2) . . ?
C145 C146 C141 124.3(3) . . ?
C157 C152 C153 113.4(2) . . ?
C157 C152 B2 127.4(2) . . ?
C153 C152 B2 119.1(2) . . ?
F153 C153 C154 116.1(2) . . ?
F153 C153 C152 119.2(2) . . ?
C154 C153 C152 124.7(3) . . ?
F154 C154 C155 119.5(3) . . ?
F154 C154 C153 121.1(3) . . ?
C155 C154 C153 119.5(3) . . ?
F155 C155 C154 120.2(3) . . ?
F155 C155 C156 120.7(3) . . ?
C154 C155 C156 119.1(3) . . ?
F156 C156 C155 119.5(3) . . ?
F156 C156 C157 120.7(3) . . ?
C155 C156 C157 119.8(3) . . ?
F157 C157 C156 115.3(2) . . ?
F157 C157 C152 121.3(2) . . ?
C156 C157 C152 123.4(3) . . ?
C6S C1S F1S 120.1(3) . . ?
C6S C1S C2S 120.7(4) . . ?
F1S C1S C2S 119.3(3) . . ?
F2S C2S C1S 118.7(3) . . ?
F2S C2S C3S 120.0(3) . . ?
C1S C2S C3S 121.3(3) . . ?
C2S C3S C4S 118.6(3) . . ?
C5S C4S C3S 120.1(4) . . ?
C4S C5S C6S 120.1(4) . . ?
C1S C6S C5S 119.2(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.11
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_10120
_database_code_depnum_ccdc_archive 'CCDC 893533'
_audit_update_record             
;
2012-07-24 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
#TrackingRef '12829_web_deposit_cif_file_0_HeatherA.Spinney_1343158869.TiPaper.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '[Ti(N[t-Bu]Ar)3(thf)][B(C6F5)4]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H72 B F20 N3 O2 Ti'
_chemical_formula_weight         1402.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3000(11)
_cell_length_b                   13.5930(11)
_cell_length_c                   19.2817(15)
_cell_angle_alpha                107.9740(10)
_cell_angle_beta                 95.3190(10)
_cell_angle_gamma                95.813(2)
_cell_volume                     3270.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.2

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.9201
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77101
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.48
_reflns_number_total             15001
_reflns_number_gt                11763
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0338P)²+2.1636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15001
_refine_ls_number_parameters     861
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.71792(2) 0.35445(2) 0.303989(15) 0.01393(7) Uani 1 1 d . . .
O1T O 0.69102(9) 0.21898(9) 0.21209(6) 0.0178(2) Uani 1 1 d . . .
N1 N 0.58121(10) 0.38764(11) 0.31308(7) 0.0159(3) Uani 1 1 d . . .
C1T C 0.76113(14) 0.14094(14) 0.18616(9) 0.0217(4) Uani 1 1 d . . .
H1T1 H 0.7562 0.0882 0.2118 0.026 Uiso 1 1 calc R . .
H1T2 H 0.8325 0.1753 0.1951 0.026 Uiso 1 1 calc R . .
B1 B 0.23030(14) 0.88153(15) 0.25446(10) 0.0167(4) Uani 1 1 d . . .
O1S O 0.68275(11) 0.67379(11) 0.02814(8) 0.0368(3) Uani 1 1 d . . .
C1S C 0.85007(16) 0.64999(17) 0.08170(11) 0.0339(5) Uani 1 1 d . . .
H1S1 H 0.8887 0.6552 0.1288 0.051 Uiso 1 1 calc R . .
H1S2 H 0.8856 0.6978 0.0601 0.051 Uiso 1 1 calc R . .
H1S3 H 0.8441 0.5783 0.0482 0.051 Uiso 1 1 calc R . .
N2 N 0.79234(10) 0.46206(11) 0.27759(7) 0.0152(3) Uani 1 1 d . . .
C2T C 0.72643(15) 0.09051(16) 0.10425(10) 0.0291(4) Uani 1 1 d . . .
H2T1 H 0.7398 0.0171 0.0871 0.035 Uiso 1 1 calc R . .
H2T2 H 0.7607 0.1296 0.0754 0.035 Uiso 1 1 calc R . .
C2S C 0.74464(16) 0.67899(17) 0.09414(11) 0.0320(4) Uani 1 1 d . . .
H2S1 H 0.7099 0.6314 0.1170 0.038 Uiso 1 1 calc R . .
H2S2 H 0.7514 0.7508 0.1291 0.038 Uiso 1 1 calc R . .
N3 N 0.77569(10) 0.34554(11) 0.39562(7) 0.0159(3) Uani 1 1 d . . .
C3T C 0.61254(15) 0.09702(15) 0.09861(10) 0.0283(4) Uani 1 1 d . . .
H3T1 H 0.5840 0.0908 0.0479 0.034 Uiso 1 1 calc R . .
H3T2 H 0.5752 0.0420 0.1139 0.034 Uiso 1 1 calc R . .
C3S C 0.70765(18) 0.76145(18) 0.00477(13) 0.0394(5) Uani 1 1 d . . .
H3S1 H 0.7777 0.7628 -0.0087 0.047 Uiso 1 1 calc R . .
H3S2 H 0.7046 0.8267 0.0451 0.047 Uiso 1 1 calc R . .
C4T C 0.60801(14) 0.20431(14) 0.15133(9) 0.0219(4) Uani 1 1 d . . .
H4T1 H 0.6195 0.2583 0.1272 0.026 Uiso 1 1 calc R . .
H4T2 H 0.5411 0.2080 0.1699 0.026 Uiso 1 1 calc R . .
C4S C 0.6330(2) 0.7538(2) -0.06038(14) 0.0521(7) Uani 1 1 d . . .
H4S1 H 0.6492 0.8142 -0.0769 0.078 Uiso 1 1 calc R . .
H4S2 H 0.5639 0.7526 -0.0466 0.078 Uiso 1 1 calc R . .
H4S3 H 0.6371 0.6896 -0.1003 0.078 Uiso 1 1 calc R . .
C11 C 0.55375(12) 0.48475(13) 0.30611(9) 0.0168(3) Uani 1 1 d . . .
C12 C 0.51324(13) 0.48868(13) 0.23770(9) 0.0182(3) Uani 1 1 d . . .
H12 H 0.5018 0.4267 0.1965 0.022 Uiso 1 1 calc R . .
C13 C 0.48916(13) 0.58195(14) 0.22861(9) 0.0196(3) Uani 1 1 d . . .
C14 C 0.50473(13) 0.67171(14) 0.28987(10) 0.0202(4) Uani 1 1 d . . .
H14 H 0.4892 0.7357 0.2841 0.024 Uiso 1 1 calc R . .
C15 C 0.54248(13) 0.67017(13) 0.35941(9) 0.0196(3) Uani 1 1 d . . .
C16 C 0.56698(13) 0.57577(13) 0.36667(9) 0.0187(3) Uani 1 1 d . . .
H16 H 0.5931 0.5736 0.4136 0.022 Uiso 1 1 calc R . .
C17 C 0.49315(13) 0.31973(13) 0.32847(10) 0.0191(3) Uani 1 1 d . . .
C21 C 0.79354(13) 0.42244(13) 0.19847(9) 0.0168(3) Uani 1 1 d . . .
C22 C 0.87171(13) 0.36683(13) 0.16996(9) 0.0193(3) Uani 1 1 d . . .
H22 H 0.9236 0.3549 0.2026 0.023 Uiso 1 1 calc R . .
C23 C 0.87432(14) 0.32872(14) 0.09427(10) 0.0233(4) Uani 1 1 d . . .
C24 C 0.79574(15) 0.34464(14) 0.04740(9) 0.0252(4) Uani 1 1 d . . .
H24 H 0.7961 0.3175 -0.0042 0.030 Uiso 1 1 calc R . .
C25 C 0.71701(15) 0.39897(14) 0.07392(9) 0.0240(4) Uani 1 1 d . . .
C26 C 0.71760(13) 0.43948(14) 0.15019(9) 0.0197(3) Uani 1 1 d . . .
H26 H 0.6656 0.4790 0.1693 0.024 Uiso 1 1 calc R . .
C27 C 0.85210(13) 0.56958(13) 0.31341(9) 0.0178(3) Uani 1 1 d . . .
C31 C 0.84616(12) 0.27365(13) 0.36635(9) 0.0163(3) Uani 1 1 d . . .
C32 C 0.82570(13) 0.16739(14) 0.35868(9) 0.0185(3) Uani 1 1 d . . .
H32 H 0.7623 0.1411 0.3696 0.022 Uiso 1 1 calc R . .
C33 C 0.89672(13) 0.09960(14) 0.33534(9) 0.0204(4) Uani 1 1 d . . .
C34 C 0.98733(13) 0.13950(15) 0.31616(9) 0.0218(4) Uani 1 1 d . . .
H34 H 1.0360 0.0939 0.2997 0.026 Uiso 1 1 calc R . .
C35 C 1.00872(13) 0.24372(15) 0.32027(9) 0.0218(4) Uani 1 1 d . . .
C36 C 0.93770(13) 0.31058(14) 0.34658(9) 0.0191(3) Uani 1 1 d . . .
H36 H 0.9518 0.3824 0.3511 0.023 Uiso 1 1 calc R . .
C37 C 0.77440(13) 0.37359(14) 0.47771(9) 0.0194(3) Uani 1 1 d . . .
C41 C 0.15915(13) 0.92678(13) 0.19901(9) 0.0185(3) Uani 1 1 d . . .
F42 F 0.01289(7) 0.83661(8) 0.22515(5) 0.0228(2) Uani 1 1 d . . .
C42 C 0.05370(13) 0.90124(13) 0.19075(9) 0.0194(3) Uani 1 1 d . . .
F43 F -0.11607(8) 0.91058(9) 0.14403(6) 0.0299(2) Uani 1 1 d . . .
C43 C -0.01450(14) 0.93719(14) 0.14889(10) 0.0234(4) Uani 1 1 d . . .
F44 F -0.04401(9) 1.03964(10) 0.07199(7) 0.0405(3) Uani 1 1 d . . .
C44 C 0.02180(15) 1.00369(15) 0.11253(10) 0.0276(4) Uani 1 1 d . . .
F45 F 0.16147(10) 1.09941(10) 0.08531(7) 0.0422(3) Uani 1 1 d . . .
C45 C 0.12501(16) 1.03285(15) 0.11956(11) 0.0288(4) Uani 1 1 d . . .
F46 F 0.29095(8) 1.03122(8) 0.16657(6) 0.0283(2) Uani 1 1 d . . .
C46 C 0.19102(14) 0.99553(14) 0.16226(10) 0.0227(4) Uani 1 1 d . . .
F51 F 0.31781(8) 0.81878(8) 0.11914(6) 0.0269(2) Uani 1 1 d . . .
C51 C 0.35409(13) 0.90107(13) 0.24836(9) 0.0187(3) Uani 1 1 d . . .
C52 C 0.38735(14) 0.86402(14) 0.17995(10) 0.0224(4) Uani 1 1 d . . .
F53 F 0.51364(9) 0.83417(9) 0.09912(7) 0.0380(3) Uani 1 1 d . . .
C53 C 0.48816(15) 0.87033(14) 0.16773(11) 0.0266(4) Uani 1 1 d . . .
F54 F 0.66226(8) 0.92077(10) 0.21621(7) 0.0394(3) Uani 1 1 d . . .
C54 C 0.56327(14) 0.91430(15) 0.22678(12) 0.0282(4) Uani 1 1 d . . .
F55 F 0.60833(8) 0.99335(9) 0.35457(7) 0.0332(3) Uani 1 1 d . . .
C55 C 0.53567(14) 0.95068(14) 0.29617(11) 0.0249(4) Uani 1 1 d . . .
F56 F 0.41502(8) 0.98041(8) 0.37641(5) 0.0251(2) Uani 1 1 d . . .
C56 C 0.43331(13) 0.94321(13) 0.30584(10) 0.0206(4) Uani 1 1 d . . .
C61 C 0.20784(12) 0.75251(13) 0.23287(9) 0.0167(3) Uani 1 1 d . . .
F62 F 0.30676(8) 0.76450(8) 0.34466(5) 0.0217(2) Uani 1 1 d . . .
C62 C 0.25133(13) 0.70406(13) 0.28024(9) 0.0185(3) Uani 1 1 d . . .
F63 F 0.28295(9) 0.55638(8) 0.31631(6) 0.0288(2) Uani 1 1 d . . .
C63 C 0.24140(14) 0.59736(14) 0.26669(9) 0.0220(4) Uani 1 1 d . . .
F64 F 0.17846(10) 0.42733(8) 0.18651(6) 0.0364(3) Uani 1 1 d . . .
C64 C 0.18796(15) 0.53161(14) 0.20124(10) 0.0244(4) Uani 1 1 d . . .
F65 F 0.09287(9) 0.51149(8) 0.08707(6) 0.0328(3) Uani 1 1 d . . .
C65 C 0.14506(14) 0.57416(14) 0.15133(9) 0.0224(4) Uani 1 1 d . . .
F66 F 0.11173(8) 0.71535(8) 0.11446(5) 0.0224(2) Uani 1 1 d . . .
C66 C 0.15602(13) 0.68199(14) 0.16768(9) 0.0186(3) Uani 1 1 d . . .
C71 C 0.20232(12) 0.94632(13) 0.33676(9) 0.0165(3) Uani 1 1 d . . .
F72 F 0.11304(8) 0.80439(8) 0.36501(5) 0.0235(2) Uani 1 1 d . . .
C72 C 0.14918(13) 0.90724(13) 0.38376(9) 0.0188(3) Uani 1 1 d . . .
F73 F 0.07998(9) 0.92317(8) 0.49500(6) 0.0304(3) Uani 1 1 d . . .
C73 C 0.12887(14) 0.96798(14) 0.45190(9) 0.0220(4) Uani 1 1 d . . .
F74 F 0.14012(9) 1.13462(8) 0.54177(6) 0.0320(3) Uani 1 1 d . . .
C74 C 0.15860(14) 1.07446(14) 0.47565(9) 0.0228(4) Uani 1 1 d . . .
F75 F 0.23616(8) 1.22283(8) 0.45153(6) 0.0271(2) Uani 1 1 d . . .
C75 C 0.20837(13) 1.11837(13) 0.43023(9) 0.0205(4) Uani 1 1 d . . .
F76 F 0.27925(8) 1.10312(8) 0.32266(5) 0.0222(2) Uani 1 1 d . . .
C76 C 0.22845(13) 1.05455(13) 0.36385(9) 0.0182(3) Uani 1 1 d . . .
C131 C 0.44826(15) 0.58586(15) 0.15377(10) 0.0255(4) Uani 1 1 d . . .
H13A H 0.3931 0.6292 0.1588 0.038 Uiso 1 1 calc R . .
H13B H 0.4221 0.5150 0.1213 0.038 Uiso 1 1 calc R . .
H13C H 0.5031 0.6159 0.1328 0.038 Uiso 1 1 calc R . .
C151 C 0.55805(15) 0.76875(14) 0.42480(10) 0.0273(4) Uani 1 1 d . . .
H15A H 0.6194 0.8135 0.4226 0.041 Uiso 1 1 calc R . .
H15B H 0.5660 0.7507 0.4703 0.041 Uiso 1 1 calc R . .
H15C H 0.4988 0.8060 0.4240 0.041 Uiso 1 1 calc R . .
C171 C 0.46402(14) 0.37020(15) 0.40560(10) 0.0255(4) Uani 1 1 d . . .
H17A H 0.5236 0.3816 0.4425 0.038 Uiso 1 1 calc R . .
H17B H 0.4093 0.3239 0.4150 0.038 Uiso 1 1 calc R . .
H17C H 0.4406 0.4373 0.4085 0.038 Uiso 1 1 calc R . .
C172 C 0.52588(13) 0.21266(13) 0.32358(10) 0.0211(4) Uani 1 1 d . . .
H17D H 0.5445 0.1799 0.2745 0.032 Uiso 1 1 calc R . .
H17E H 0.4693 0.1679 0.3325 0.032 Uiso 1 1 calc R . .
H17F H 0.5847 0.2219 0.3607 0.032 Uiso 1 1 calc R . .
C173 C 0.39807(13) 0.30352(15) 0.27268(11) 0.0243(4) Uani 1 1 d . . .
H17G H 0.4145 0.2713 0.2229 0.036 Uiso 1 1 calc R . .
H17H H 0.3753 0.3711 0.2765 0.036 Uiso 1 1 calc R . .
H17I H 0.3437 0.2578 0.2830 0.036 Uiso 1 1 calc R . .
C231 C 0.96053(16) 0.27229(16) 0.06320(11) 0.0316(4) Uani 1 1 d . . .
H23A H 0.9325 0.2076 0.0236 0.047 Uiso 1 1 calc R . .
H23B H 1.0009 0.2555 0.1022 0.047 Uiso 1 1 calc R . .
H23C H 1.0041 0.3171 0.0436 0.047 Uiso 1 1 calc R . .
C251 C 0.63202(17) 0.41376(17) 0.02173(10) 0.0330(5) Uani 1 1 d . . .
H25A H 0.6560 0.4696 0.0026 0.050 Uiso 1 1 calc R . .
H25B H 0.5735 0.4326 0.0480 0.050 Uiso 1 1 calc R . .
H25C H 0.6115 0.3487 -0.0192 0.050 Uiso 1 1 calc R . .
C271 C 0.96161(13) 0.57370(14) 0.29416(10) 0.0231(4) Uani 1 1 d . . .
H27A H 0.9600 0.5557 0.2407 0.035 Uiso 1 1 calc R . .
H27B H 0.9965 0.5237 0.3113 0.035 Uiso 1 1 calc R . .
H27C H 0.9982 0.6443 0.3182 0.035 Uiso 1 1 calc R . .
C272 C 0.85378(14) 0.59735(14) 0.39629(9) 0.0209(4) Uani 1 1 d . . .
H27D H 0.7837 0.5946 0.4082 0.031 Uiso 1 1 calc R . .
H27E H 0.8902 0.6679 0.4205 0.031 Uiso 1 1 calc R . .
H27F H 0.8885 0.5474 0.4136 0.031 Uiso 1 1 calc R . .
C273 C 0.79881(14) 0.64969(14) 0.28712(10) 0.0221(4) Uani 1 1 d . . .
H27G H 0.7975 0.6324 0.2338 0.033 Uiso 1 1 calc R . .
H27H H 0.8362 0.7198 0.3116 0.033 Uiso 1 1 calc R . .
H27I H 0.7289 0.6478 0.2993 0.033 Uiso 1 1 calc R . .
C331 C 0.87554(15) -0.01382(14) 0.33007(10) 0.0251(4) Uani 1 1 d . . .
H33A H 0.8565 -0.0566 0.2784 0.038 Uiso 1 1 calc R . .
H33B H 0.8196 -0.0233 0.3581 0.038 Uiso 1 1 calc R . .
H33C H 0.9368 -0.0352 0.3503 0.038 Uiso 1 1 calc R . .
C351 C 1.10778(14) 0.28479(17) 0.29966(12) 0.0306(4) Uani 1 1 d . . .
H35A H 1.1092 0.3593 0.3061 0.046 Uiso 0.50 1 calc PR . .
H35B H 1.1131 0.2468 0.2482 0.046 Uiso 0.50 1 calc PR . .
H35C H 1.1652 0.2749 0.3314 0.046 Uiso 0.50 1 calc PR . .
H35D H 1.1491 0.2280 0.2844 0.046 Uiso 0.50 1 calc PR . .
H35E H 1.1453 0.3406 0.3422 0.046 Uiso 0.50 1 calc PR . .
H35F H 1.0931 0.3124 0.2590 0.046 Uiso 0.50 1 calc PR . .
C371 C 0.71292(15) 0.28612(15) 0.49778(10) 0.0263(4) Uani 1 1 d . . .
H37A H 0.7432 0.2215 0.4804 0.039 Uiso 1 1 calc R . .
H37B H 0.6422 0.2748 0.4744 0.039 Uiso 1 1 calc R . .
H37C H 0.7143 0.3064 0.5513 0.039 Uiso 1 1 calc R . .
C372 C 0.88327(14) 0.39259(17) 0.51714(10) 0.0282(4) Uani 1 1 d . . .
H37D H 0.9150 0.3288 0.5004 0.042 Uiso 1 1 calc R . .
H37E H 0.8817 0.4118 0.5703 0.042 Uiso 1 1 calc R . .
H37F H 0.9229 0.4493 0.5060 0.042 Uiso 1 1 calc R . .
C373 C 0.72682(15) 0.47409(14) 0.50472(9) 0.0236(4) Uani 1 1 d . . .
H37G H 0.6568 0.4632 0.4801 0.035 Uiso 1 1 calc R . .
H37H H 0.7670 0.5304 0.4934 0.035 Uiso 1 1 calc R . .
H37I H 0.7261 0.4932 0.5580 0.035 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N3 1.9042(13) . ?
Ti1 N2 1.9074(14) . ?
Ti1 N1 1.9278(14) . ?
Ti1 O1T 2.0962(12) . ?
Ti1 C31 2.5250(16) . ?
Ti1 C21 2.7123(16) . ?
O1T C4T 1.4841(19) . ?
O1T C1T 1.485(2) . ?
N1 C11 1.446(2) . ?
N1 C17 1.525(2) . ?
C1T C2T 1.520(2) . ?
B1 C71 1.657(2) . ?
B1 C41 1.659(2) . ?
B1 C61 1.661(2) . ?
B1 C51 1.662(3) . ?
O1S C3S 1.418(2) . ?
O1S C2S 1.429(2) . ?
C1S C2S 1.515(3) . ?
N2 C21 1.455(2) . ?
N2 C27 1.512(2) . ?
C2T C3T 1.522(3) . ?
N3 C31 1.447(2) . ?
N3 C37 1.512(2) . ?
C3T C4T 1.509(3) . ?
C3S C4S 1.497(3) . ?
C11 C12 1.397(2) . ?
C11 C16 1.397(2) . ?
C12 C13 1.396(2) . ?
C13 C14 1.393(2) . ?
C13 C131 1.513(2) . ?
C14 C15 1.395(2) . ?
C15 C16 1.400(2) . ?
C15 C151 1.510(2) . ?
C17 C173 1.533(2) . ?
C17 C171 1.537(2) . ?
C17 C172 1.539(2) . ?
C21 C26 1.395(2) . ?
C21 C22 1.401(2) . ?
C22 C23 1.395(2) . ?
C23 C24 1.396(3) . ?
C23 C231 1.511(3) . ?
C24 C25 1.388(3) . ?
C25 C26 1.401(2) . ?
C25 C251 1.513(3) . ?
C27 C272 1.522(2) . ?
C27 C271 1.536(2) . ?
C27 C273 1.541(2) . ?
C31 C36 1.400(2) . ?
C31 C32 1.401(2) . ?
C32 C33 1.394(2) . ?
C33 C34 1.399(2) . ?
C33 C331 1.509(3) . ?
C34 C35 1.393(3) . ?
C35 C36 1.398(2) . ?
C35 C351 1.513(2) . ?
C37 C373 1.528(2) . ?
C37 C372 1.530(2) . ?
C37 C371 1.542(2) . ?
C41 C42 1.392(2) . ?
C41 C46 1.393(2) . ?
F42 C42 1.3551(19) . ?
C42 C43 1.382(2) . ?
F43 C43 1.350(2) . ?
C43 C44 1.381(3) . ?
F44 C44 1.346(2) . ?
C44 C45 1.372(3) . ?
F45 C45 1.352(2) . ?
C45 C46 1.386(3) . ?
F46 C46 1.354(2) . ?
F51 C52 1.359(2) . ?
C51 C52 1.390(2) . ?
C51 C56 1.391(2) . ?
C52 C53 1.381(3) . ?
F53 C53 1.350(2) . ?
C53 C54 1.378(3) . ?
F54 C54 1.349(2) . ?
C54 C55 1.374(3) . ?
F55 C55 1.349(2) . ?
C55 C56 1.389(2) . ?
F56 C56 1.352(2) . ?
C61 C66 1.391(2) . ?
C61 C62 1.398(2) . ?
F62 C62 1.3561(19) . ?
C62 C63 1.382(2) . ?
F63 C63 1.351(2) . ?
C63 C64 1.380(3) . ?
F64 C64 1.347(2) . ?
C64 C65 1.376(3) . ?
F65 C65 1.346(2) . ?
C65 C66 1.390(2) . ?
F66 C66 1.3546(19) . ?
C71 C72 1.394(2) . ?
C71 C76 1.395(2) . ?
F72 C72 1.3549(19) . ?
C72 C73 1.387(2) . ?
F73 C73 1.3478(19) . ?
C73 C74 1.379(3) . ?
F74 C74 1.3452(19) . ?
C74 C75 1.383(2) . ?
F75 C75 1.352(2) . ?
C75 C76 1.374(2) . ?
F76 C76 1.3623(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ti1 N2 111.99(6) . . ?
N3 Ti1 N1 108.32(6) . . ?
N2 Ti1 N1 107.66(6) . . ?
N3 Ti1 O1T 118.76(5) . . ?
N2 Ti1 O1T 108.25(5) . . ?
N1 Ti1 O1T 100.84(5) . . ?
N3 Ti1 C31 34.69(5) . . ?
N2 Ti1 C31 107.12(6) . . ?
N1 Ti1 C31 137.68(5) . . ?
O1T Ti1 C31 90.40(5) . . ?
N3 Ti1 C21 134.08(6) . . ?
N2 Ti1 C21 30.90(5) . . ?
N1 Ti1 C21 109.79(5) . . ?
O1T Ti1 C21 77.70(5) . . ?
C31 Ti1 C21 112.46(5) . . ?
C4T O1T C1T 108.41(12) . . ?
C4T O1T Ti1 121.59(10) . . ?
C1T O1T Ti1 127.95(10) . . ?
C11 N1 C17 113.28(13) . . ?
C11 N1 Ti1 120.77(10) . . ?
C17 N1 Ti1 125.96(10) . . ?
O1T C1T C2T 105.27(13) . . ?
C71 B1 C41 102.68(13) . . ?
C71 B1 C61 114.29(13) . . ?
C41 B1 C61 112.76(14) . . ?
C71 B1 C51 112.34(14) . . ?
C41 B1 C51 113.13(13) . . ?
C61 B1 C51 102.08(13) . . ?
C3S O1S C2S 112.68(15) . . ?
C21 N2 C27 113.39(12) . . ?
C21 N2 Ti1 106.78(10) . . ?
C27 N2 Ti1 139.75(10) . . ?
C1T C2T C3T 102.56(15) . . ?
O1S C2S C1S 113.32(17) . . ?
C31 N3 C37 114.72(13) . . ?
C31 N3 Ti1 96.82(9) . . ?
C37 N3 Ti1 148.28(11) . . ?
C4T C3T C2T 102.50(15) . . ?
O1S C3S C4S 108.71(18) . . ?
O1T C4T C3T 104.64(14) . . ?
C12 C11 C16 118.75(15) . . ?
C12 C11 N1 119.89(15) . . ?
C16 C11 N1 121.36(14) . . ?
C13 C12 C11 121.31(16) . . ?
C14 C13 C12 118.52(15) . . ?
C14 C13 C131 120.67(15) . . ?
C12 C13 C131 120.81(16) . . ?
C13 C14 C15 121.76(16) . . ?
C14 C15 C16 118.42(16) . . ?
C14 C15 C151 120.47(16) . . ?
C16 C15 C151 121.11(15) . . ?
C11 C16 C15 121.21(15) . . ?
N1 C17 C173 111.39(13) . . ?
N1 C17 C171 110.99(14) . . ?
C173 C17 C171 107.72(14) . . ?
N1 C17 C172 108.84(13) . . ?
C173 C17 C172 108.85(14) . . ?
C171 C17 C172 108.99(14) . . ?
C26 C21 C22 119.23(15) . . ?
C26 C21 N2 120.71(15) . . ?
C22 C21 N2 120.06(15) . . ?
C26 C21 Ti1 112.86(11) . . ?
C22 C21 Ti1 111.21(11) . . ?
N2 C21 Ti1 42.32(7) . . ?
C23 C22 C21 120.83(16) . . ?
C22 C23 C24 118.52(17) . . ?
C22 C23 C231 121.15(17) . . ?
C24 C23 C231 120.33(16) . . ?
C25 C24 C23 122.02(16) . . ?
C24 C25 C26 118.52(17) . . ?
C24 C25 C251 120.84(16) . . ?
C26 C25 C251 120.63(17) . . ?
C21 C26 C25 120.83(17) . . ?
N2 C27 C272 108.21(13) . . ?
N2 C27 C271 111.54(13) . . ?
C272 C27 C271 109.88(14) . . ?
N2 C27 C273 109.42(13) . . ?
C272 C27 C273 108.96(14) . . ?
C271 C27 C273 108.79(14) . . ?
C36 C31 C32 118.90(15) . . ?
C36 C31 N3 119.82(15) . . ?
C32 C31 N3 121.26(15) . . ?
C36 C31 Ti1 101.83(11) . . ?
C32 C31 Ti1 118.78(11) . . ?
N3 C31 Ti1 48.49(7) . . ?
C33 C32 C31 121.22(16) . . ?
C32 C33 C34 118.09(16) . . ?
C32 C33 C331 120.76(16) . . ?
C34 C33 C331 121.14(16) . . ?
C35 C34 C33 122.36(16) . . ?
C34 C35 C36 118.14(16) . . ?
C34 C35 C351 121.14(16) . . ?
C36 C35 C351 120.68(17) . . ?
C35 C36 C31 121.19(16) . . ?
N3 C37 C373 108.91(13) . . ?
N3 C37 C372 110.10(14) . . ?
C373 C37 C372 108.42(15) . . ?
N3 C37 C371 111.62(14) . . ?
C373 C37 C371 109.29(14) . . ?
C372 C37 C371 108.46(15) . . ?
C42 C41 C46 113.53(15) . . ?
C42 C41 B1 118.45(15) . . ?
C46 C41 B1 127.84(15) . . ?
F42 C42 C43 116.31(15) . . ?
F42 C42 C41 119.28(15) . . ?
C43 C42 C41 124.41(16) . . ?
F43 C43 C44 119.15(16) . . ?
F43 C43 C42 121.43(16) . . ?
C44 C43 C42 119.40(17) . . ?
F44 C44 C45 121.36(17) . . ?
F44 C44 C43 119.86(18) . . ?
C45 C44 C43 118.78(17) . . ?
F45 C45 C44 119.39(17) . . ?
F45 C45 C46 120.42(18) . . ?
C44 C45 C46 120.19(17) . . ?
F46 C46 C45 115.11(15) . . ?
F46 C46 C41 121.22(16) . . ?
C45 C46 C41 123.66(17) . . ?
C52 C51 C56 113.38(16) . . ?
C52 C51 B1 118.93(15) . . ?
C56 C51 B1 127.41(15) . . ?
F51 C52 C53 115.66(16) . . ?
F51 C52 C51 119.50(15) . . ?
C53 C52 C51 124.84(17) . . ?
F53 C53 C54 119.95(17) . . ?
F53 C53 C52 120.94(18) . . ?
C54 C53 C52 119.11(17) . . ?
F54 C54 C55 120.84(18) . . ?
F54 C54 C53 120.14(18) . . ?
C55 C54 C53 119.01(17) . . ?
F55 C55 C54 119.72(17) . . ?
F55 C55 C56 120.36(17) . . ?
C54 C55 C56 119.92(17) . . ?
F56 C56 C55 114.89(16) . . ?
F56 C56 C51 121.41(15) . . ?
C55 C56 C51 123.71(17) . . ?
C66 C61 C62 113.16(15) . . ?
C66 C61 B1 127.11(15) . . ?
C62 C61 B1 119.47(15) . . ?
F62 C62 C63 116.59(15) . . ?
F62 C62 C61 118.80(15) . . ?
C63 C62 C61 124.61(16) . . ?
F63 C63 C64 119.49(16) . . ?
F63 C63 C62 121.20(16) . . ?
C64 C63 C62 119.31(16) . . ?
F64 C64 C65 120.66(16) . . ?
F64 C64 C63 120.28(16) . . ?
C65 C64 C63 119.06(16) . . ?
F65 C65 C64 120.05(16) . . ?
F65 C65 C66 120.32(16) . . ?
C64 C65 C66 119.63(16) . . ?
F66 C66 C65 114.71(15) . . ?
F66 C66 C61 121.11(15) . . ?
C65 C66 C61 124.18(16) . . ?
C72 C71 C76 112.71(15) . . ?
C72 C71 B1 128.10(15) . . ?
C76 C71 B1 119.09(14) . . ?
F72 C72 C73 114.83(15) . . ?
F72 C72 C71 121.16(15) . . ?
C73 C72 C71 124.00(16) . . ?
F73 C73 C74 119.89(15) . . ?
F73 C73 C72 120.11(16) . . ?
C74 C73 C72 120.00(16) . . ?
F74 C74 C73 120.87(16) . . ?
F74 C74 C75 120.47(16) . . ?
C73 C74 C75 118.66(16) . . ?
F75 C75 C76 121.14(15) . . ?
F75 C75 C74 119.77(15) . . ?
C76 C75 C74 119.09(16) . . ?
F76 C76 C75 115.77(15) . . ?
F76 C76 C71 118.76(15) . . ?
C75 C76 C71 125.46(15) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_10142
_database_code_depnum_ccdc_archive 'CCDC 893534'
_audit_update_record             
;
2012-07-24 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
#TrackingRef '12829_web_deposit_cif_file_0_HeatherA.Spinney_1343158869.TiPaper.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '[Ti(N[t-Bu]Ar)3][B(C6F5)4]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H59.90 B F20.22 N3 Ti'
_chemical_formula_weight         1301.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   16.8241(15)
_cell_length_b                   20.9559(19)
_cell_length_c                   17.3595(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.905(2)
_cell_angle_gamma                90.00
_cell_volume                     6029.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      29.62

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.9075
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            121467
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         28.28
_reflns_number_total             14973
_reflns_number_gt                10340
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0306P)²+4.0688P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14973
_refine_ls_number_parameters     836
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.22018(2) 0.096864(16) -0.007117(18) 0.01703(8) Uani 1 1 d . . .
N1 N 0.25291(9) 0.01161(7) 0.01653(8) 0.0189(3) Uani 1 1 d . . .
N2 N 0.16736(9) 0.13231(7) 0.07005(8) 0.0190(3) Uani 1 1 d . . .
N3 N 0.15604(9) 0.10157(7) -0.10687(8) 0.0186(3) Uani 1 1 d . . .
B1 B 0.31328(13) 0.15767(10) 0.53315(12) 0.0194(4) Uani 1 1 d . . .
C11 C 0.32349(11) 0.01999(9) -0.01904(11) 0.0203(4) Uani 1 1 d . . .
C12 C 0.33040(12) -0.00542(9) -0.09268(11) 0.0214(4) Uani 1 1 d . . .
H12 H 0.2915 -0.0352 -0.1172 0.026 Uiso 1 1 calc R . .
C13 C 0.39376(12) 0.01279(9) -0.12972(11) 0.0244(4) Uani 1 1 d . . .
C131 C 0.40198(14) -0.01432(10) -0.20875(12) 0.0317(5) Uani 1 1 d . . .
H13A H 0.4234 0.0185 -0.2397 0.048 Uiso 1 1 calc R . .
H13B H 0.3490 -0.0282 -0.2361 0.048 Uiso 1 1 calc R . .
H13C H 0.4389 -0.0508 -0.2016 0.048 Uiso 1 1 calc R . .
C14 C 0.45021(12) 0.05741(10) -0.09314(12) 0.0261(4) Uani 1 1 d . . .
H14 H 0.4929 0.0703 -0.1191 0.031 Uiso 1 1 calc R . .
C15 C 0.44593(11) 0.08338(9) -0.02057(12) 0.0241(4) Uani 1 1 d . . .
C151 C 0.50840(13) 0.13004(11) 0.01833(13) 0.0316(5) Uani 1 1 d . . .
H15A H 0.5426 0.1093 0.0627 0.047 Uiso 1 1 calc R . .
H15B H 0.4814 0.1670 0.0370 0.047 Uiso 1 1 calc R . .
H15C H 0.5418 0.1442 -0.0194 0.047 Uiso 1 1 calc R . .
C16 C 0.38169(11) 0.06403(9) 0.01630(11) 0.0218(4) Uani 1 1 d . . .
H16 H 0.3775 0.0811 0.0662 0.026 Uiso 1 1 calc R . .
C17 C 0.24161(11) -0.04704(9) 0.06185(10) 0.0204(4) Uani 1 1 d . . .
C171 C 0.31201(12) -0.05431(10) 0.12990(11) 0.0276(5) Uani 1 1 d . . .
H17A H 0.3625 -0.0589 0.1094 0.041 Uiso 1 1 calc R . .
H17B H 0.3035 -0.0922 0.1605 0.041 Uiso 1 1 calc R . .
H17C H 0.3152 -0.0164 0.1634 0.041 Uiso 1 1 calc R . .
C172 C 0.23710(13) -0.10623(9) 0.00927(11) 0.0260(4) Uani 1 1 d . . .
H17D H 0.2879 -0.1109 -0.0107 0.039 Uiso 1 1 calc R . .
H17E H 0.1924 -0.1014 -0.0347 0.039 Uiso 1 1 calc R . .
H17F H 0.2281 -0.1442 0.0396 0.039 Uiso 1 1 calc R . .
C173 C 0.16243(12) -0.03954(10) 0.09261(11) 0.0252(4) Uani 1 1 d . . .
H17G H 0.1178 -0.0353 0.0485 0.038 Uiso 1 1 calc R . .
H17H H 0.1651 -0.0014 0.1256 0.038 Uiso 1 1 calc R . .
H17I H 0.1535 -0.0772 0.1235 0.038 Uiso 1 1 calc R . .
C21 C 0.24325(11) 0.15340(9) 0.11405(10) 0.0201(4) Uani 1 1 d . . .
C22 C 0.28280(12) 0.20417(9) 0.08444(11) 0.0226(4) Uani 1 1 d . . .
H22 H 0.2560 0.2270 0.0402 0.027 Uiso 1 1 calc R . .
C23 C 0.36144(12) 0.22212(10) 0.11891(12) 0.0257(4) Uani 1 1 d . . .
C231 C 0.40041(13) 0.28019(10) 0.09039(14) 0.0362(5) Uani 1 1 d . . .
H23A H 0.3907 0.3173 0.1219 0.054 Uiso 1 1 calc R . .
H23B H 0.3773 0.2881 0.0355 0.054 Uiso 1 1 calc R . .
H23C H 0.4586 0.2730 0.0953 0.054 Uiso 1 1 calc R . .
C24 C 0.39974(12) 0.18604(10) 0.18181(11) 0.0254(4) Uani 1 1 d . . .
H24 H 0.4533 0.1969 0.2050 0.030 Uiso 1 1 calc R . .
C25 C 0.36242(12) 0.13448(10) 0.21211(10) 0.0235(4) Uani 1 1 d . . .
C251 C 0.40710(13) 0.09443(12) 0.27764(11) 0.0333(5) Uani 1 1 d . . .
H25A H 0.4342 0.0591 0.2558 0.050 Uiso 1 1 calc R . .
H25B H 0.3688 0.0774 0.3091 0.050 Uiso 1 1 calc R . .
H25C H 0.4474 0.1208 0.3107 0.050 Uiso 1 1 calc R . .
C26 C 0.28370(12) 0.11904(9) 0.17878(10) 0.0220(4) Uani 1 1 d . . .
H26 H 0.2569 0.0850 0.1999 0.026 Uiso 1 1 calc R . .
C27 C 0.09056(11) 0.15510(9) 0.09241(10) 0.0211(4) Uani 1 1 d . . .
C271 C 0.08361(13) 0.13038(11) 0.17429(11) 0.0281(5) Uani 1 1 d . . .
H27A H 0.1279 0.1478 0.2126 0.042 Uiso 1 1 calc R . .
H27B H 0.0866 0.0837 0.1748 0.042 Uiso 1 1 calc R . .
H27C H 0.0319 0.1439 0.1876 0.042 Uiso 1 1 calc R . .
C272 C 0.08852(12) 0.22857(9) 0.09201(12) 0.0258(4) Uani 1 1 d . . .
H27D H 0.1329 0.2449 0.1311 0.039 Uiso 1 1 calc R . .
H27E H 0.0370 0.2433 0.1046 0.039 Uiso 1 1 calc R . .
H27F H 0.0944 0.2442 0.0401 0.039 Uiso 1 1 calc R . .
C273 C 0.02170(11) 0.12807(10) 0.03213(11) 0.0246(4) Uani 1 1 d . . .
H27G H 0.0263 0.1441 -0.0200 0.037 Uiso 1 1 calc R . .
H27H H -0.0301 0.1414 0.0454 0.037 Uiso 1 1 calc R . .
H27I H 0.0248 0.0814 0.0324 0.037 Uiso 1 1 calc R . .
C31 C 0.18520(11) 0.16471(9) -0.11909(10) 0.0190(4) Uani 1 1 d . . .
C32 C 0.13903(12) 0.21995(9) -0.11263(10) 0.0206(4) Uani 1 1 d . . .
H32 H 0.0839 0.2160 -0.1077 0.025 Uiso 1 1 calc R . .
C33 C 0.17347(12) 0.28013(9) -0.11337(11) 0.0229(4) Uani 1 1 d . . .
C331 C 0.12509(13) 0.33928(10) -0.10374(13) 0.0313(5) Uani 1 1 d . . .
H33A H 0.0693 0.3273 -0.1011 0.047 Uiso 1 1 calc R . .
H33B H 0.1257 0.3678 -0.1484 0.047 Uiso 1 1 calc R . .
H33C H 0.1488 0.3613 -0.0554 0.047 Uiso 1 1 calc R . .
C34 C 0.25507(12) 0.28483(9) -0.12052(11) 0.0231(4) Uani 1 1 d . . .
H34 H 0.2786 0.3260 -0.1211 0.028 Uiso 1 1 calc R . .
C35 C 0.30278(12) 0.23171(9) -0.12684(10) 0.0213(4) Uani 1 1 d . . .
C351 C 0.38995(12) 0.23896(10) -0.13593(12) 0.0274(4) Uani 1 1 d . . .
H35A H 0.3930 0.2634 -0.1834 0.041 Uiso 1 1 calc R . .
H35B H 0.4138 0.1967 -0.1398 0.041 Uiso 1 1 calc R . .
H35C H 0.4196 0.2615 -0.0904 0.041 Uiso 1 1 calc R . .
C36 C 0.26695(11) 0.17122(9) -0.12572(10) 0.0200(4) Uani 1 1 d . . .
H36 H 0.2985 0.1341 -0.1295 0.024 Uiso 1 1 calc R . .
C37 C 0.10668(11) 0.06594(9) -0.17281(10) 0.0204(4) Uani 1 1 d . . .
C371 C 0.02874(12) 0.10221(10) -0.20385(11) 0.0259(4) Uani 1 1 d . . .
H37A H 0.0420 0.1435 -0.2249 0.039 Uiso 1 1 calc R . .
H37B H -0.0016 0.1091 -0.1612 0.039 Uiso 1 1 calc R . .
H37C H -0.0041 0.0772 -0.2453 0.039 Uiso 1 1 calc R . .
C372 C 0.15608(12) 0.05734(10) -0.23855(11) 0.0264(4) Uani 1 1 d . . .
H37D H 0.1686 0.0993 -0.2584 0.040 Uiso 1 1 calc R . .
H37E H 0.1248 0.0324 -0.2811 0.040 Uiso 1 1 calc R . .
H37F H 0.2064 0.0348 -0.2182 0.040 Uiso 1 1 calc R . .
C373 C 0.08609(13) 0.00150(9) -0.14037(11) 0.0260(4) Uani 1 1 d . . .
H37G H 0.1360 -0.0218 -0.1209 0.039 Uiso 1 1 calc R . .
H37H H 0.0531 -0.0233 -0.1819 0.039 Uiso 1 1 calc R . .
H37I H 0.0560 0.0082 -0.0975 0.039 Uiso 1 1 calc R . .
C41 C 0.40684(11) 0.13624(9) 0.57154(10) 0.0189(4) Uani 1 1 d . . .
F42 F 0.42449(7) 0.09229(5) 0.44987(6) 0.0254(2) Uani 1 1 d . . .
C42 C 0.45392(11) 0.10272(9) 0.52638(10) 0.0204(4) Uani 1 1 d . . .
F43 F 0.57132(7) 0.04700(5) 0.50514(7) 0.0292(3) Uani 1 1 d . . .
C43 C 0.52982(12) 0.07823(9) 0.55371(11) 0.0228(4) Uani 1 1 d . . .
F44 F 0.63662(7) 0.06148(6) 0.65991(7) 0.0347(3) Uani 1 1 d . . .
C44 C 0.56273(12) 0.08499(10) 0.63181(11) 0.0247(4) Uani 1 1 d . . .
F45 F 0.54833(7) 0.12167(6) 0.75706(6) 0.0321(3) Uani 1 1 d . . .
C45 C 0.51838(12) 0.11590(9) 0.67998(11) 0.0237(4) Uani 1 1 d . . .
F46 F 0.40426(7) 0.16834(5) 0.70355(6) 0.0265(3) Uani 1 1 d . . .
C46 C 0.44297(11) 0.14024(9) 0.64994(10) 0.0205(4) Uani 1 1 d . . .
C51 C 0.30499(11) 0.20102(9) 0.45222(10) 0.0195(4) Uani 1 1 d . . .
F52 F 0.16252(6) 0.19131(6) 0.43793(6) 0.0271(3) Uani 1 1 d . . .
C52 C 0.22785(12) 0.21465(9) 0.41128(11) 0.0220(4) Uani 1 1 d . . .
F53 F 0.13530(7) 0.26009(6) 0.30710(7) 0.0332(3) Uani 1 1 d . . .
C53 C 0.21205(12) 0.24993(9) 0.34303(11) 0.0246(4) Uani 1 1 d . . .
F54 F 0.26190(8) 0.30917(6) 0.24560(7) 0.0372(3) Uani 1 1 d . . .
C54 C 0.27559(13) 0.27452(9) 0.31193(11) 0.0263(4) Uani 1 1 d . . .
F55 F 0.41598(8) 0.28858(6) 0.32179(7) 0.0336(3) Uani 1 1 d . . .
C55 C 0.35285(13) 0.26424(9) 0.35055(11) 0.0240(4) Uani 1 1 d . . .
F56 F 0.44468(6) 0.22288(5) 0.45311(6) 0.0254(2) Uani 1 1 d . . .
C56 C 0.36600(12) 0.22895(9) 0.41938(11) 0.0213(4) Uani 1 1 d . . .
C61 C 0.26846(11) 0.08745(9) 0.51658(10) 0.0195(4) Uani 1 1 d . . .
F62 F 0.28657(7) 0.07112(5) 0.65375(6) 0.0245(2) Uani 1 1 d . . .
C62 C 0.26203(11) 0.04831(9) 0.58025(11) 0.0214(4) Uani 1 1 d . . .
F63 F 0.22744(8) -0.04801(5) 0.63926(7) 0.0320(3) Uani 1 1 d . . .
C63 C 0.23268(12) -0.01313(9) 0.57452(11) 0.0240(4) Uani 1 1 d . . .
F64 F 0.17925(8) -0.09966(6) 0.49475(8) 0.0383(3) Uani 1 1 d . . .
C64 C 0.20814(12) -0.03954(9) 0.50163(12) 0.0272(4) Uani 1 1 d . . .
F65 F 0.18936(8) -0.02904(6) 0.36449(7) 0.0348(3) Uani 1 1 d . . .
C65 C 0.21344(12) -0.00386(10) 0.43635(11) 0.0252(4) Uani 1 1 d . . .
F66 F 0.24739(7) 0.08831(5) 0.37648(6) 0.0266(3) Uani 1 1 d . . .
C66 C 0.24345(11) 0.05778(9) 0.44479(11) 0.0219(4) Uani 1 1 d . . .
C71 C 0.27194(11) 0.20503(9) 0.59184(10) 0.0198(4) Uani 1 1 d . . .
F72 F 0.38457(7) 0.27437(5) 0.59870(6) 0.0268(3) Uani 1 1 d . . .
C72 C 0.31081(11) 0.26191(9) 0.61745(10) 0.0209(4) Uani 1 1 d . . .
F73 F 0.32267(8) 0.36140(5) 0.68452(7) 0.0334(3) Uani 1 1 d . . .
C73 C 0.28051(13) 0.30772(9) 0.66139(11) 0.0246(4) Uani 1 1 d . . .
F74 F 0.17218(8) 0.34429(6) 0.72062(7) 0.0355(3) Uani 1 1 d . . .
C74 C 0.20531(13) 0.29890(9) 0.68090(11) 0.0253(4) Uani 1 1 d . . .
F75 F 0.08979(7) 0.23458(6) 0.67675(7) 0.0338(3) Uani 1 1 d . . .
C75 C 0.16371(12) 0.24389(10) 0.65754(11) 0.0243(4) Uani 1 1 d . . .
F76 F 0.14970(6) 0.14697(5) 0.59243(6) 0.0255(3) Uani 1 1 d . . .
C76 C 0.19659(11) 0.19877(9) 0.61378(10) 0.0211(4) Uani 1 1 d . . .
C1S C 0.0070(2) 0.09195(17) 0.35319(16) 0.0417(9) Uani 0.780(4) 1 d P A 1
H1S1 H 0.0207 0.1369 0.3467 0.063 Uiso 0.780(4) 1 calc PR A 1
H1S2 H -0.0485 0.0840 0.3270 0.063 Uiso 0.780(4) 1 calc PR A 1
H1S3 H 0.0441 0.0648 0.3301 0.063 Uiso 0.780(4) 1 calc PR A 1
C2S C 0.01450(19) 0.07665(15) 0.44036(17) 0.0321(7) Uani 0.780(4) 1 d P A 1
H2S1 H 0.0702 0.0862 0.4667 0.039 Uiso 0.780(4) 1 calc PR A 1
H2S2 H -0.0225 0.1048 0.4634 0.039 Uiso 0.780(4) 1 calc PR A 1
C3S C -0.0047(2) 0.00789(15) 0.45634(16) 0.0292(7) Uani 0.780(4) 1 d P . 1
H3S1 H 0.0314 -0.0202 0.4322 0.035 Uiso 0.780(4) 1 calc PR A 1
H3S2 H -0.0609 -0.0014 0.4311 0.035 Uiso 0.780(4) 1 calc PR A 1
C1T C -0.0022(15) -0.0429(6) 0.4419(10) 0.048(3) Uani 0.110(2) 1 d PGDU A -2
H1T H -0.0047 -0.0737 0.4014 0.058 Uiso 0.110(2) 1 calc PR A -2
C2T C 0.0059(10) 0.0214(6) 0.4253(8) 0.053(4) Uani 0.110(2) 1 d PGDU A -2
C3T C 0.0097(10) 0.0665(6) 0.4845(7) 0.049(3) Uani 0.110(2) 1 d PGDU A -2
C4T C 0.0053(15) 0.0473(8) 0.5603(7) 0.048(3) Uani 0.110(2) 1 d PGDU A -2
H4T H 0.0079 0.0781 0.6008 0.058 Uiso 0.110(2) 1 calc PR A -2
C5T C -0.003(2) -0.0170(9) 0.5769(9) 0.053(4) Uani 0.110(2) 1 d PGDU A -2
H5T H -0.0058 -0.0301 0.6287 0.064 Uiso 0.110(2) 1 calc PR A -2
C6T C -0.007(2) -0.0621(7) 0.5177(11) 0.049(3) Uani 0.110(2) 1 d PGDU A -2
H6T H -0.0121 -0.1061 0.5290 0.059 Uiso 0.110(2) 1 calc PR A -2
F2T F 0.0001(9) 0.0379(6) 0.3532(7) 0.070(5) Uani 0.110(2) 1 d PGDU A -2
F3T F 0.0112(8) 0.1278(6) 0.4612(7) 0.062(4) Uani 0.110(2) 1 d PGDU 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
Ti1 N3 1.8789(15) . ?
Ti1 N2 1.8830(15) . ?
Ti1 N1 1.8936(16) . ?
Ti1 C21 2.3869(18) . ?
Ti1 C31 2.3983(18) . ?
Ti1 C11 2.4048(19) . ?
N1 C11 1.440(2) . ?
N1 C17 1.489(2) . ?
N2 C21 1.440(2) . ?
N2 C27 1.490(2) . ?
N3 C31 1.439(2) . ?
N3 C37 1.493(2) . ?
B1 C61 1.656(3) . ?
B1 C51 1.659(3) . ?
B1 C71 1.659(3) . ?
B1 C41 1.662(3) . ?
C11 C16 1.407(3) . ?
C11 C12 1.408(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.404(3) . ?
C13 C131 1.513(3) . ?
C14 C15 1.385(3) . ?
C15 C16 1.407(3) . ?
C15 C151 1.508(3) . ?
C17 C173 1.526(3) . ?
C17 C171 1.530(3) . ?
C17 C172 1.534(3) . ?
C21 C22 1.399(3) . ?
C21 C26 1.408(3) . ?
C22 C23 1.406(3) . ?
C23 C24 1.392(3) . ?
C23 C231 1.506(3) . ?
C24 C25 1.397(3) . ?
C25 C26 1.389(3) . ?
C25 C251 1.506(3) . ?
C27 C273 1.530(3) . ?
C27 C271 1.536(3) . ?
C27 C272 1.540(3) . ?
C31 C36 1.406(3) . ?
C31 C32 1.409(3) . ?
C32 C33 1.389(3) . ?
C33 C34 1.403(3) . ?
C33 C331 1.508(3) . ?
C34 C35 1.388(3) . ?
C35 C36 1.405(3) . ?
C35 C351 1.509(3) . ?
C37 C373 1.526(3) . ?
C37 C371 1.531(3) . ?
C37 C372 1.534(3) . ?
C41 C46 1.394(2) . ?
C41 C42 1.396(3) . ?
F42 C42 1.353(2) . ?
C42 C43 1.382(3) . ?
F43 C43 1.352(2) . ?
C43 C44 1.381(3) . ?
F44 C44 1.348(2) . ?
C44 C45 1.375(3) . ?
F45 C45 1.352(2) . ?
C45 C46 1.384(3) . ?
F46 C46 1.358(2) . ?
C51 C56 1.387(3) . ?
C51 C52 1.398(3) . ?
F52 C52 1.355(2) . ?
C52 C53 1.383(3) . ?
F53 C53 1.351(2) . ?
C53 C54 1.378(3) . ?
F54 C54 1.347(2) . ?
C54 C55 1.373(3) . ?
F55 C55 1.349(2) . ?
C55 C56 1.390(3) . ?
F56 C56 1.358(2) . ?
C61 C66 1.391(3) . ?
C61 C62 1.395(3) . ?
F62 C62 1.359(2) . ?
C62 C63 1.376(3) . ?
F63 C63 1.356(2) . ?
C63 C64 1.378(3) . ?
F64 C64 1.348(2) . ?
C64 C65 1.373(3) . ?
F65 C65 1.351(2) . ?
C65 C66 1.385(3) . ?
F66 C66 1.359(2) . ?
C71 C76 1.391(3) . ?
C71 C72 1.395(3) . ?
F72 C72 1.361(2) . ?
C72 C73 1.377(3) . ?
F73 C73 1.353(2) . ?
C73 C74 1.377(3) . ?
F74 C74 1.350(2) . ?
C74 C75 1.373(3) . ?
F75 C75 1.356(2) . ?
C75 C76 1.386(3) . ?
F76 C76 1.356(2) . ?
C1S C2S 1.531(4) . ?
C2S C3S 1.513(4) . ?
C3S C3S 1.533(5) 3_556 ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C2T F2T 1.2854 . ?
C2T C3T 1.3900 . ?
C3T F3T 1.3472 . ?
C3T C4T 1.3900 . ?
C4T C5T 1.3900 . ?
C5T C6T 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ti1 N2 111.62(7) . . ?
N3 Ti1 N1 110.42(7) . . ?
N2 Ti1 N1 111.91(7) . . ?
N3 Ti1 C21 140.06(7) . . ?
N2 Ti1 C21 37.10(6) . . ?
N1 Ti1 C21 106.27(7) . . ?
N3 Ti1 C31 36.86(6) . . ?
N2 Ti1 C31 105.23(7) . . ?
N1 Ti1 C31 139.17(6) . . ?
C21 Ti1 C31 113.58(6) . . ?
N3 Ti1 C11 105.36(7) . . ?
N2 Ti1 C11 139.65(6) . . ?
N1 Ti1 C11 36.78(6) . . ?
C21 Ti1 C11 113.45(6) . . ?
C31 Ti1 C11 114.05(6) . . ?
C11 N1 C17 121.12(15) . . ?
C11 N1 Ti1 91.29(10) . . ?
C17 N1 Ti1 146.56(12) . . ?
C21 N2 C27 119.54(14) . . ?
C21 N2 Ti1 90.83(11) . . ?
C27 N2 Ti1 148.01(12) . . ?
C31 N3 C37 120.36(14) . . ?
C31 N3 Ti1 91.59(10) . . ?
C37 N3 Ti1 146.68(12) . . ?
C61 B1 C51 111.73(15) . . ?
C61 B1 C71 114.32(15) . . ?
C51 B1 C71 102.09(15) . . ?
C61 B1 C41 101.60(15) . . ?
C51 B1 C41 115.06(15) . . ?
C71 B1 C41 112.56(15) . . ?
C16 C11 C12 118.95(17) . . ?
C16 C11 N1 117.14(16) . . ?
C12 C11 N1 123.09(17) . . ?
C16 C11 Ti1 88.98(12) . . ?
C12 C11 Ti1 120.35(13) . . ?
N1 C11 Ti1 51.93(8) . . ?
C13 C12 C11 120.38(19) . . ?
C12 C13 C14 119.12(18) . . ?
C12 C13 C131 120.88(19) . . ?
C14 C13 C131 119.99(18) . . ?
C15 C14 C13 122.40(18) . . ?
C14 C15 C16 117.68(18) . . ?
C14 C15 C151 121.39(18) . . ?
C16 C15 C151 120.93(18) . . ?
C11 C16 C15 121.46(18) . . ?
N1 C17 C173 107.35(15) . . ?
N1 C17 C171 109.74(15) . . ?
C173 C17 C171 110.28(15) . . ?
N1 C17 C172 110.53(14) . . ?
C173 C17 C172 109.56(16) . . ?
C171 C17 C172 109.36(16) . . ?
C22 C21 C26 119.16(17) . . ?
C22 C21 N2 118.23(16) . . ?
C26 C21 N2 121.96(17) . . ?
C22 C21 Ti1 93.98(12) . . ?
C26 C21 Ti1 115.63(13) . . ?
N2 C21 Ti1 52.07(8) . . ?
C21 C22 C23 121.29(18) . . ?
C24 C23 C22 117.59(19) . . ?
C24 C23 C231 121.87(18) . . ?
C22 C23 C231 120.49(18) . . ?
C23 C24 C25 122.56(18) . . ?
C26 C25 C24 118.77(17) . . ?
C26 C25 C251 120.06(18) . . ?
C24 C25 C251 121.13(18) . . ?
C25 C26 C21 120.58(18) . . ?
N2 C27 C273 106.96(14) . . ?
N2 C27 C271 109.90(15) . . ?
C273 C27 C271 109.81(16) . . ?
N2 C27 C272 109.81(16) . . ?
C273 C27 C272 110.69(16) . . ?
C271 C27 C272 109.63(16) . . ?
C36 C31 C32 119.14(17) . . ?
C36 C31 N3 117.65(16) . . ?
C32 C31 N3 122.47(17) . . ?
C36 C31 Ti1 90.96(11) . . ?
C32 C31 Ti1 118.97(12) . . ?
N3 C31 Ti1 51.54(8) . . ?
C33 C32 C31 120.57(18) . . ?
C32 C33 C34 118.73(18) . . ?
C32 C33 C331 120.75(18) . . ?
C34 C33 C331 120.48(18) . . ?
C35 C34 C33 122.60(18) . . ?
C34 C35 C36 117.85(18) . . ?
C34 C35 C351 120.88(18) . . ?
C36 C35 C351 121.26(17) . . ?
C35 C36 C31 121.10(17) . . ?
N3 C37 C373 106.94(14) . . ?
N3 C37 C371 110.56(15) . . ?
C373 C37 C371 109.52(16) . . ?
N3 C37 C372 109.15(15) . . ?
C373 C37 C372 110.93(16) . . ?
C371 C37 C372 109.71(16) . . ?
C46 C41 C42 112.59(17) . . ?
C46 C41 B1 126.80(17) . . ?
C42 C41 B1 120.02(15) . . ?
F42 C42 C43 115.93(17) . . ?
F42 C42 C41 119.04(16) . . ?
C43 C42 C41 125.02(17) . . ?
F43 C43 C44 119.93(17) . . ?
F43 C43 C42 120.74(17) . . ?
C44 C43 C42 119.32(18) . . ?
F44 C44 C45 121.01(17) . . ?
F44 C44 C43 120.46(18) . . ?
C45 C44 C43 118.53(18) . . ?
F45 C45 C44 119.70(17) . . ?
F45 C45 C46 120.11(18) . . ?
C44 C45 C46 120.18(17) . . ?
F46 C46 C45 114.72(16) . . ?
F46 C46 C41 120.98(17) . . ?
C45 C46 C41 124.29(18) . . ?
C56 C51 C52 113.13(17) . . ?
C56 C51 B1 128.26(17) . . ?
C52 C51 B1 118.56(16) . . ?
F52 C52 C53 115.96(17) . . ?
F52 C52 C51 119.30(16) . . ?
C53 C52 C51 124.73(18) . . ?
F53 C53 C54 120.30(17) . . ?
F53 C53 C52 120.49(18) . . ?
C54 C53 C52 119.21(18) . . ?
F54 C54 C55 120.68(19) . . ?
F54 C54 C53 120.43(18) . . ?
C55 C54 C53 118.88(17) . . ?
F55 C55 C54 119.95(17) . . ?
F55 C55 C56 120.01(18) . . ?
C54 C55 C56 120.04(18) . . ?
F56 C56 C51 121.25(16) . . ?
F56 C56 C55 114.81(17) . . ?
C51 C56 C55 123.94(18) . . ?
C66 C61 C62 113.20(17) . . ?
C66 C61 B1 127.68(16) . . ?
C62 C61 B1 118.67(16) . . ?
F62 C62 C63 116.37(16) . . ?
F62 C62 C61 118.99(16) . . ?
C63 C62 C61 124.64(17) . . ?
F63 C63 C62 121.20(17) . . ?
F63 C63 C64 119.51(17) . . ?
C62 C63 C64 119.29(18) . . ?
F64 C64 C65 120.62(18) . . ?
F64 C64 C63 120.22(18) . . ?
C65 C64 C63 119.17(18) . . ?
F65 C65 C64 119.84(18) . . ?
F65 C65 C66 120.52(18) . . ?
C64 C65 C66 119.64(18) . . ?
F66 C66 C65 114.72(16) . . ?
F66 C66 C61 121.23(17) . . ?
C65 C66 C61 124.05(18) . . ?
C76 C71 C72 113.12(17) . . ?
C76 C71 B1 127.59(17) . . ?
C72 C71 B1 118.94(16) . . ?
F72 C72 C73 115.99(17) . . ?
F72 C72 C71 118.97(16) . . ?
C73 C72 C71 125.04(18) . . ?
F73 C73 C72 121.24(18) . . ?
F73 C73 C74 119.68(18) . . ?
C72 C73 C74 119.07(18) . . ?
F74 C74 C75 120.54(19) . . ?
F74 C74 C73 120.56(18) . . ?
C75 C74 C73 118.88(18) . . ?
F75 C75 C74 119.37(18) . . ?
F75 C75 C76 120.40(18) . . ?
C74 C75 C76 120.22(18) . . ?
F76 C76 C75 115.33(17) . . ?
F76 C76 C71 121.03(17) . . ?
C75 C76 C71 123.64(18) . . ?
C3S C2S C1S 113.4(3) . . ?
C2S C3S C3S 113.4(3) . 3_556 ?
C2T C1T C6T 120.0 . . ?
F2T C2T C3T 121.6 . . ?
F2T C2T C1T 117.9 . . ?
C3T C2T C1T 120.0 . . ?
F3T C3T C2T 115.2 . . ?
F3T C3T C4T 124.5 . . ?
C2T C3T C4T 120.0 . . ?
C5T C4T C3T 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C5T C6T C1T 120.0 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_10172
_database_code_depnum_ccdc_archive 'CCDC 893535'
_audit_update_record             
;
2012-07-24 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
#TrackingRef '12829_web_deposit_cif_file_0_HeatherA.Spinney_1343158869.TiPaper.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Ar[t-Bu]N)3Ti(O-n-Bu)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H63 N3 O Ti'
_chemical_formula_weight         649.83

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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pa-3

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

_cell_length_a                   19.7299(9)
_cell_length_b                   19.7299(9)
_cell_length_c                   19.7299(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7680.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9081
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2832
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.9274
_exptl_absorpt_correction_T_max  0.9483
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            166583
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         28.26
_reflns_number_total             3187
_reflns_number_gt                2533
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0696P)²+7.5453P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3187
_refine_ls_number_parameters     199
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1626
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 1.287130(15) 0.287130(15) 0.287130(15) 0.02786(18) Uani 0.33 1 d PD A .
O1 O 1.23503(7) 0.23503(7) 0.23503(7) 0.0525(8) Uani 1 3 d SDU . .
C1 C 1.2100(8) 0.1887(18) 0.1842(13) 0.038(4) Uani 0.218(10) 1 d PDU A -1
H1A H 1.2431 0.1517 0.1772 0.046 Uiso 0.218(10) 1 calc PR A -1
H1B H 1.2041 0.2129 0.1406 0.046 Uiso 0.218(10) 1 calc PR A -1
C2 C 1.1440(4) 0.1599(6) 0.2065(5) 0.031(3) Uani 0.218(10) 1 d PDU A -1
H2A H 1.1222 0.1927 0.2376 0.037 Uiso 0.218(10) 1 calc PR A -1
H2B H 1.1531 0.1181 0.2327 0.037 Uiso 0.218(10) 1 calc PR A -1
C3 C 1.0939(6) 0.1428(9) 0.1507(8) 0.038(3) Uani 0.218(10) 1 d PDU A -1
H3A H 1.0549 0.1187 0.1713 0.046 Uiso 0.218(10) 1 calc PR A -1
H3B H 1.0765 0.1857 0.1313 0.046 Uiso 0.218(10) 1 calc PR A -1
C4 C 1.1213(14) 0.100(3) 0.094(2) 0.057(7) Uani 0.218(10) 1 d PDU A -1
H4A H 1.0842 0.0874 0.0638 0.085 Uiso 0.218(10) 1 calc PR A -1
H4B H 1.1422 0.0593 0.1130 0.085 Uiso 0.218(10) 1 calc PR A -1
H4C H 1.1553 0.1262 0.0690 0.085 Uiso 0.218(10) 1 calc PR A -1
C1A C 1.180(2) 0.2119(10) 0.193(3) 0.049(7) Uani 0.116(10) 1 d PDU A -2
H1A1 H 1.1847 0.2301 0.1462 0.059 Uiso 0.116(10) 1 calc PR A -2
H1A2 H 1.1359 0.2275 0.2114 0.059 Uiso 0.116(10) 1 calc PR A -2
C2A C 1.1822(14) 0.1365(9) 0.1915(14) 0.053(6) Uani 0.116(10) 1 d PDU A -2
H2A1 H 1.1554 0.1194 0.2303 0.064 Uiso 0.116(10) 1 calc PR A -2
H2A2 H 1.2298 0.1222 0.1987 0.064 Uiso 0.116(10) 1 calc PR A -2
C3A C 1.156(2) 0.1021(16) 0.1278(19) 0.059(10) Uani 0.116(10) 1 d PDU A -2
H3A1 H 1.1912 0.1071 0.0920 0.071 Uiso 0.116(10) 1 calc PR A -2
H3A2 H 1.1515 0.0530 0.1372 0.071 Uiso 0.116(10) 1 calc PR A -2
C4A C 1.090(4) 0.128(4) 0.101(5) 0.076(16) Uani 0.116(10) 1 d PDU A -2
H4A1 H 1.0754 0.0994 0.0634 0.114 Uiso 0.116(10) 1 calc PR A -2
H4A2 H 1.0963 0.1748 0.0850 0.114 Uiso 0.116(10) 1 calc PR A -2
H4A3 H 1.0563 0.1272 0.1372 0.114 Uiso 0.116(10) 1 calc PR A -2
N1 N 1.38036(8) 0.25623(8) 0.28320(8) 0.0295(3) Uani 1 1 d . . .
C11 C 1.42050(9) 0.26044(9) 0.34380(10) 0.0283(4) Uani 1 1 d . A .
C12 C 1.42043(10) 0.20843(10) 0.39221(11) 0.0339(4) Uani 1 1 d . . .
H12 H 1.3946 0.1687 0.3840 0.041 Uiso 1 1 calc R A .
C13 C 1.45734(11) 0.21371(10) 0.45201(11) 0.0374(5) Uani 1 1 d . A .
C14 C 1.49563(10) 0.27208(11) 0.46337(11) 0.0355(4) Uani 1 1 d . . .
H14 H 1.5205 0.2764 0.5044 0.043 Uiso 1 1 calc R A .
C15 C 1.49819(9) 0.32423(10) 0.41580(10) 0.0304(4) Uani 1 1 d . A .
C16 C 1.45999(9) 0.31800(9) 0.35640(9) 0.0279(4) Uani 1 1 d . . .
H16 H 1.4609 0.3536 0.3240 0.033 Uiso 1 1 calc R A .
C17 C 1.41474(12) 0.22209(12) 0.22445(12) 0.0449(5) Uani 1 1 d . A .
C131 C 1.45585(14) 0.15731(13) 0.50428(14) 0.0530(6) Uani 1 1 d . . .
H13A H 1.4122 0.1579 0.5280 0.080 Uiso 1 1 calc R A .
H13B H 1.4926 0.1641 0.5370 0.080 Uiso 1 1 calc R . .
H13C H 1.4618 0.1135 0.4816 0.080 Uiso 1 1 calc R . .
C151 C 1.54190(11) 0.38567(11) 0.42790(11) 0.0374(5) Uani 1 1 d . . .
H15A H 1.5300 0.4061 0.4716 0.056 Uiso 1 1 calc R A .
H15B H 1.5345 0.4187 0.3915 0.056 Uiso 1 1 calc R . .
H15C H 1.5897 0.3721 0.4285 0.056 Uiso 1 1 calc R . .
C171 C 1.4154(2) 0.14580(14) 0.23565(15) 0.0821(12) Uani 1 1 d . . .
H17A H 1.4406 0.1354 0.2771 0.123 Uiso 1 1 calc R A .
H17B H 1.4372 0.1236 0.1970 0.123 Uiso 1 1 calc R . .
H17C H 1.3687 0.1293 0.2400 0.123 Uiso 1 1 calc R . .
C172 C 1.48564(15) 0.2535(2) 0.21275(16) 0.0807(11) Uani 1 1 d . . .
H17D H 1.4811 0.3025 0.2056 0.121 Uiso 1 1 calc R A .
H17E H 1.5065 0.2329 0.1727 0.121 Uiso 1 1 calc R . .
H17F H 1.5142 0.2452 0.2525 0.121 Uiso 1 1 calc R . .
C173 C 1.37514(16) 0.23569(13) 0.15927(12) 0.0529(6) Uani 1 1 d . . .
H17G H 1.3739 0.2846 0.1505 0.079 Uiso 1 1 calc R A .
H17H H 1.3288 0.2186 0.1642 0.079 Uiso 1 1 calc R . .
H17I H 1.3973 0.2126 0.1213 0.079 Uiso 1 1 calc R . .


_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 O1 1.780(3) . ?
Ti1 N1 1.9393(16) 5_645 ?
Ti1 N1 1.9393(16) 9_654 ?
Ti1 N1 1.9394(17) . ?
O1 C1 1.444(7) 9_654 ?
O1 C1 1.444(7) 5_645 ?
O1 C1 1.444(7) . ?
O1 C1A 1.447(9) 9_654 ?
O1 C1A 1.447(9) 5_645 ?
O1 C1A 1.447(9) . ?
C1 C2 1.488(11) . ?
C2 C3 1.516(11) . ?
C3 C4 1.496(10) . ?
C1A C2A 1.489(12) . ?
C2A C3A 1.515(12) . ?
C3A C4A 1.497(11) . ?
N1 C11 1.437(2) . ?
N1 C17 1.502(3) . ?
C11 C16 1.399(3) . ?
C11 C12 1.402(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.395(3) . ?
C13 C131 1.518(3) . ?
C14 C15 1.394(3) . ?
C15 C16 1.399(3) . ?
C15 C151 1.507(3) . ?
C17 C171 1.521(4) . ?
C17 C173 1.528(3) . ?
C17 C172 1.548(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 N1 110.06(5) . 5_645 ?
O1 Ti1 N1 110.06(5) . 9_654 ?
N1 Ti1 N1 108.88(5) 5_645 9_654 ?
O1 Ti1 N1 110.06(5) . . ?
N1 Ti1 N1 108.88(5) 5_645 . ?
N1 Ti1 N1 108.88(5) 9_654 . ?
C1 O1 C1 26.7(8) 9_654 5_645 ?
C1 O1 C1 26.7(8) 9_654 . ?
C1 O1 C1 26.7(8) 5_645 . ?
C1 O1 C1A 31(2) 9_654 9_654 ?
C1 O1 C1A 27(2) 5_645 9_654 ?
C1 O1 C1A 5(3) . 9_654 ?
C1 O1 C1A 5(3) 9_654 5_645 ?
C1 O1 C1A 31(2) 5_645 5_645 ?
C1 O1 C1A 27(2) . 5_645 ?
C1A O1 C1A 31.3(16) 9_654 5_645 ?
C1 O1 C1A 27(2) 9_654 . ?
C1 O1 C1A 5(3) 5_645 . ?
C1 O1 C1A 31(2) . . ?
C1A O1 C1A 31.3(16) 9_654 . ?
C1A O1 C1A 31.3(16) 5_645 . ?
C1 O1 Ti1 164.6(5) 9_654 . ?
C1 O1 Ti1 164.6(5) 5_645 . ?
C1 O1 Ti1 164.6(5) . . ?
C1A O1 Ti1 161.9(9) 9_654 . ?
C1A O1 Ti1 161.9(9) 5_645 . ?
C1A O1 Ti1 161.9(9) . . ?
O1 C1 C2 109.7(7) . . ?
C1 C2 C3 116.2(11) . . ?
C4 C3 C2 115.5(15) . . ?
O1 C1A C2A 107.5(11) . . ?
C1A C2A C3A 116.8(15) . . ?
C4A C3A C2A 115.5(18) . . ?
C11 N1 C17 114.78(16) . . ?
C11 N1 Ti1 118.13(12) . . ?
C17 N1 Ti1 126.87(13) . . ?
C16 C11 C12 118.27(17) . . ?
C16 C11 N1 120.11(17) . . ?
C12 C11 N1 121.61(17) . . ?
C13 C12 C11 121.51(18) . . ?
C12 C13 C14 118.80(19) . . ?
C12 C13 C131 120.77(19) . . ?
C14 C13 C131 120.4(2) . . ?
C15 C14 C13 121.38(19) . . ?
C14 C15 C16 118.68(17) . . ?
C14 C15 C151 120.53(18) . . ?
C16 C15 C151 120.79(18) . . ?
C15 C16 C11 121.34(17) . . ?
N1 C17 C171 109.6(2) . . ?
N1 C17 C173 109.85(19) . . ?
C171 C17 C173 107.5(2) . . ?
N1 C17 C172 110.08(18) . . ?
C171 C17 C172 114.3(3) . . ?
C173 C17 C172 105.4(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.26
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.058


