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

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

data_ax1516_Dipp3P3_cmp_1b
_database_code_depnum_ccdc_archive 'CCDC 1915056'
loop_
_audit_author_name
_audit_author_address
'Spannenberg A.'
;LIKAT
Germany
;
_audit_update_record             
;
2019-05-09 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H51 P3'
_chemical_formula_sum            'C36 H51 P3'
_chemical_formula_weight         576.67

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.2853(4)
_cell_length_b                   11.4142(4)
_cell_length_c                   23.9255(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.0330(10)
_cell_angle_gamma                90
_cell_volume                     3352.89(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9827
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      30.50

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.359
_exptl_crystal_size_min          0.286
_exptl_absorpt_coefficient_mu    0.200
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60269
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.659
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8919
_reflns_number_gt                7919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 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 > 2σ(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     
'w=1/[σ²(Fo²)+(0.0448P)²+1.1163P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8919
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.35874(8) 0.86015(9) 0.41762(4) 0.01754(18) Uani 1 1 d . . . . .
C2 C 0.28715(8) 0.93706(9) 0.44454(4) 0.0207(2) Uani 1 1 d . . . . .
C3 C 0.30548(10) 0.95988(10) 0.50153(5) 0.0275(2) Uani 1 1 d . . . . .
H3 H 0.2571 1.0105 0.5201 0.033 Uiso 1 1 calc R U . . .
C4 C 0.39160(10) 0.91097(11) 0.53147(5) 0.0295(2) Uani 1 1 d . . . . .
H4 H 0.4029 0.9289 0.5700 0.035 Uiso 1 1 calc R U . . .
C5 C 0.46173(9) 0.83564(10) 0.50526(5) 0.0258(2) Uani 1 1 d . . . . .
H5 H 0.5210 0.8019 0.5262 0.031 Uiso 1 1 calc R U . . .
C6 C 0.44715(8) 0.80827(9) 0.44882(4) 0.02000(19) Uani 1 1 d . . . . .
C7 C 0.19476(9) 1.00165(10) 0.41463(5) 0.0240(2) Uani 1 1 d . . . . .
H7 H 0.1765 0.9583 0.3792 0.029 Uiso 1 1 calc R U . . .
C8 C 0.09155(10) 1.00682(13) 0.44835(6) 0.0366(3) Uani 1 1 d . . . . .
H8A H 0.0742 0.9282 0.4619 0.055 Uiso 1 1 calc R U . . .
H8B H 0.0309 1.0359 0.4245 0.055 Uiso 1 1 calc R U . . .
H8C H 0.1033 1.0597 0.4803 0.055 Uiso 1 1 calc R U . . .
C9 C 0.23142(12) 1.12494(11) 0.39860(6) 0.0374(3) Uani 1 1 d . . . . .
H9A H 0.2477 1.1705 0.4326 0.056 Uiso 1 1 calc R U . . .
H9B H 0.1732 1.1636 0.3765 0.056 Uiso 1 1 calc R U . . .
H9C H 0.2969 1.1197 0.3765 0.056 Uiso 1 1 calc R U . . .
C10 C 0.52755(9) 0.72425(9) 0.42252(5) 0.0232(2) Uani 1 1 d . . . . .
H10 H 0.4860 0.6768 0.3938 0.028 Uiso 1 1 calc R U . . .
C11 C 0.61618(9) 0.79078(12) 0.39242(6) 0.0320(3) Uani 1 1 d . . . . .
H11A H 0.6604 0.8357 0.4197 0.048 Uiso 1 1 calc R U . . .
H11B H 0.5823 0.8444 0.3649 0.048 Uiso 1 1 calc R U . . .
H11C H 0.6626 0.7349 0.3733 0.048 Uiso 1 1 calc R U . . .
C12 C 0.58155(12) 0.63895(12) 0.46402(6) 0.0380(3) Uani 1 1 d . . . . .
H12A H 0.6312 0.6819 0.4896 0.057 Uiso 1 1 calc R U . . .
H12B H 0.6226 0.5801 0.4436 0.057 Uiso 1 1 calc R U . . .
H12C H 0.5255 0.6000 0.4855 0.057 Uiso 1 1 calc R U . . .
C13 C 0.33406(8) 0.91178(9) 0.22384(4) 0.01963(19) Uani 1 1 d . . . . .
C14 C 0.43758(9) 0.96678(9) 0.22531(4) 0.0220(2) Uani 1 1 d . . . . .
C15 C 0.50148(10) 0.95931(11) 0.17832(5) 0.0282(2) Uani 1 1 d . . . . .
H15 H 0.5713 0.9951 0.1791 0.034 Uiso 1 1 calc R U . . .
C16 C 0.46493(10) 0.90083(11) 0.13084(5) 0.0311(2) Uani 1 1 d . . . . .
H16 H 0.5108 0.8935 0.0999 0.037 Uiso 1 1 calc R U . . .
C17 C 0.36156(10) 0.85295(11) 0.12831(5) 0.0286(2) Uani 1 1 d . . . . .
H17 H 0.3363 0.8147 0.0950 0.034 Uiso 1 1 calc R U . . .
C18 C 0.29363(9) 0.85964(9) 0.17366(4) 0.0229(2) Uani 1 1 d . . . . .
C19 C 0.47805(9) 1.04186(10) 0.27410(5) 0.0271(2) Uani 1 1 d . . . . .
H19 H 0.4470 1.0088 0.3088 0.033 Uiso 1 1 calc R U . . .
C20 C 0.43339(13) 1.16649(12) 0.26666(6) 0.0426(3) Uani 1 1 d . . . . .
H20A H 0.4615 1.2009 0.2325 0.064 Uiso 1 1 calc R U . . .
H20B H 0.4565 1.2144 0.2990 0.064 Uiso 1 1 calc R U . . .
H20C H 0.3537 1.1639 0.2638 0.064 Uiso 1 1 calc R U . . .
C21 C 0.60162(11) 1.04396(15) 0.28269(6) 0.0429(3) Uani 1 1 d . . . . .
H21A H 0.6295 0.9635 0.2834 0.064 Uiso 1 1 calc R U . . .
H21B H 0.6209 1.0825 0.3183 0.064 Uiso 1 1 calc R U . . .
H21C H 0.6338 1.0872 0.2520 0.064 Uiso 1 1 calc R U . . .
C22 C 0.17566(10) 0.82167(11) 0.16651(5) 0.0293(2) Uani 1 1 d . . . . .
H22 H 0.1537 0.7871 0.2028 0.035 Uiso 1 1 calc R U . . .
C23 C 0.15403(13) 0.72945(14) 0.12115(6) 0.0443(3) Uani 1 1 d . . . . .
H23A H 0.1665 0.7638 0.0844 0.067 Uiso 1 1 calc R U . . .
H23B H 0.0784 0.7026 0.1225 0.067 Uiso 1 1 calc R U . . .
H23C H 0.2033 0.6629 0.1275 0.067 Uiso 1 1 calc R U . . .
C24 C 0.10459(12) 0.92964(15) 0.15533(7) 0.0497(4) Uani 1 1 d . . . . .
H24A H 0.1164 0.9862 0.1857 0.075 Uiso 1 1 calc R U . . .
H24B H 0.0278 0.9063 0.1532 0.075 Uiso 1 1 calc R U . . .
H24C H 0.1240 0.9655 0.1198 0.075 Uiso 1 1 calc R U . . .
C25 C 0.09955(8) 0.73920(9) 0.35660(4) 0.01974(19) Uani 1 1 d . . . . .
C26 C -0.00229(8) 0.79106(10) 0.34242(5) 0.0245(2) Uani 1 1 d . . . . .
C27 C -0.08532(9) 0.78394(12) 0.38055(6) 0.0336(3) Uani 1 1 d . . . . .
H27 H -0.1530 0.8213 0.3720 0.040 Uiso 1 1 calc R U . . .
C28 C -0.07174(10) 0.72424(13) 0.43021(6) 0.0378(3) Uani 1 1 d . . . . .
H28 H -0.1292 0.7214 0.4557 0.045 Uiso 1 1 calc R U . . .
C29 C 0.02599(10) 0.66833(12) 0.44283(5) 0.0319(3) Uani 1 1 d . . . . .
H29 H 0.0344 0.6255 0.4768 0.038 Uiso 1 1 calc R U . . .
C30 C 0.11247(8) 0.67365(9) 0.40667(4) 0.0224(2) Uani 1 1 d . . . . .
C31 C -0.02859(9) 0.84877(11) 0.28644(5) 0.0279(2) Uani 1 1 d . . . . .
H31 H 0.0385 0.8453 0.2640 0.033 Uiso 1 1 calc R U . . .
C32 C -0.06018(13) 0.97727(12) 0.29216(7) 0.0445(3) Uani 1 1 d . . . . .
H32A H -0.1257 0.9834 0.3142 0.067 Uiso 1 1 calc R U . . .
H32B H -0.0748 1.0108 0.2549 0.067 Uiso 1 1 calc R U . . .
H32C H -0.0004 1.0202 0.3110 0.067 Uiso 1 1 calc R U . . .
C33 C -0.11844(13) 0.78099(14) 0.25429(7) 0.0462(4) Uani 1 1 d . . . . .
H33A H -0.0964 0.6990 0.2504 0.069 Uiso 1 1 calc R U . . .
H33B H -0.1304 0.8157 0.2171 0.069 Uiso 1 1 calc R U . . .
H33C H -0.1860 0.7849 0.2748 0.069 Uiso 1 1 calc R U . . .
C34 C 0.21397(9) 0.60152(10) 0.42053(4) 0.0230(2) Uani 1 1 d . . . . .
H34 H 0.2750 0.6365 0.3996 0.028 Uiso 1 1 calc R U . . .
C35 C 0.19894(11) 0.47567(11) 0.39991(6) 0.0390(3) Uani 1 1 d . . . . .
H35A H 0.1386 0.4391 0.4192 0.058 Uiso 1 1 calc R U . . .
H35B H 0.2660 0.4312 0.4078 0.058 Uiso 1 1 calc R U . . .
H35C H 0.1826 0.4760 0.3595 0.058 Uiso 1 1 calc R U . . .
C36 C 0.24740(11) 0.60410(12) 0.48260(5) 0.0346(3) Uani 1 1 d . . . . .
H36A H 0.2499 0.6855 0.4957 0.052 Uiso 1 1 calc R U . . .
H36B H 0.3195 0.5684 0.4881 0.052 Uiso 1 1 calc R U . . .
H36C H 0.1942 0.5602 0.5038 0.052 Uiso 1 1 calc R U . . .
P1 P 0.35990(2) 0.81925(2) 0.34271(2) 0.01668(6) Uani 1 1 d . . . . .
P2 P 0.25070(2) 0.92244(2) 0.28701(2) 0.01859(6) Uani 1 1 d . . . . .
P3 P 0.21106(2) 0.73532(2) 0.30662(2) 0.01746(6) Uani 1 1 d . . . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
C1 C2 1.4139(14) . ?
C1 C6 1.4248(14) . ?
C1 P1 1.8526(10) . ?
C2 C3 1.3987(15) . ?
C2 C7 1.5121(15) . ?
C3 C4 1.3748(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3832(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.3913(14) . ?
C5 H5 0.9500 . ?
C6 C10 1.5282(15) . ?
C7 C8 1.5280(15) . ?
C7 C9 1.5305(17) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.5255(16) . ?
C10 C11 1.5285(16) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.4141(14) . ?
C13 C14 1.4177(14) . ?
C13 P2 1.8594(10) . ?
C14 C15 1.3963(15) . ?
C14 C19 1.5176(15) . ?
C15 C16 1.3791(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.3819(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.3942(15) . ?
C17 H17 0.9500 . ?
C18 C22 1.5166(16) . ?
C19 C21 1.5249(17) . ?
C19 C20 1.5328(18) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.5283(18) . ?
C22 C24 1.5283(19) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.4145(14) . ?
C25 C30 1.4165(15) . ?
C25 P3 1.8507(10) . ?
C26 C27 1.3948(16) . ?
C26 C31 1.5170(16) . ?
C27 C28 1.375(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.3835(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.3949(15) . ?
C29 H29 0.9500 . ?
C30 C34 1.5210(15) . ?
C31 C32 1.5246(18) . ?
C31 C33 1.5325(18) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.5270(15) . ?
C34 C35 1.5280(17) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
P1 P2 2.1991(4) . ?
P1 P3 2.2124(3) . ?
P2 P3 2.2440(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
C2 C1 C6 119.62(9) . . ?
C2 C1 P1 128.56(8) . . ?
C6 C1 P1 111.73(7) . . ?
C3 C2 C1 118.59(10) . . ?
C3 C2 C7 117.56(10) . . ?
C1 C2 C7 123.76(9) . . ?
C4 C3 C2 121.77(11) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.76(10) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.25(10) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.99(10) . . ?
C5 C6 C10 118.53(9) . . ?
C1 C6 C10 122.47(9) . . ?
C2 C7 C8 113.08(10) . . ?
C2 C7 C9 110.14(9) . . ?
C8 C7 C9 110.72(10) . . ?
C2 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C6 113.89(10) . . ?
C12 C10 C11 108.85(10) . . ?
C6 C10 C11 111.34(9) . . ?
C12 C10 H10 107.5 . . ?
C6 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 119.68(9) . . ?
C18 C13 P2 122.05(8) . . ?
C14 C13 P2 118.05(8) . . ?
C15 C14 C13 118.85(10) . . ?
C15 C14 C19 118.39(10) . . ?
C13 C14 C19 122.57(9) . . ?
C16 C15 C14 121.12(11) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.96(11) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 121.25(11) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 118.81(10) . . ?
C17 C18 C22 119.51(10) . . ?
C13 C18 C22 121.43(10) . . ?
C14 C19 C21 114.21(11) . . ?
C14 C19 C20 109.19(10) . . ?
C21 C19 C20 110.59(11) . . ?
C14 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 114.73(11) . . ?
C18 C22 C24 109.09(11) . . ?
C23 C22 C24 110.32(11) . . ?
C18 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.71(9) . . ?
C26 C25 P3 121.58(8) . . ?
C30 C25 P3 118.07(8) . . ?
C27 C26 C25 118.68(11) . . ?
C27 C26 C31 117.70(10) . . ?
C25 C26 C31 123.54(10) . . ?
C28 C27 C26 121.67(11) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.66(11) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 121.26(12) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 118.85(10) . . ?
C29 C30 C34 118.55(10) . . ?
C25 C30 C34 122.45(9) . . ?
C26 C31 C32 112.67(11) . . ?
C26 C31 C33 110.55(10) . . ?
C32 C31 C33 110.47(11) . . ?
C26 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 113.06(10) . . ?
C30 C34 C35 110.48(9) . . ?
C36 C34 C35 110.94(10) . . ?
C30 C34 H34 107.4 . . ?
C36 C34 H34 107.4 . . ?
C35 C34 H34 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 P1 P2 115.21(3) . . ?
C1 P1 P3 116.88(3) . . ?
P2 P1 P3 61.147(12) . . ?
C13 P2 P1 96.65(3) . . ?
C13 P2 P3 103.74(3) . . ?
P1 P2 P3 59.718(11) . . ?
C25 P3 P1 110.97(3) . . ?
C25 P3 P2 106.47(3) . . ?
P1 P3 P2 59.135(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.09(15) . . . . ?
P1 C1 C2 C3 -176.54(8) . . . . ?
C6 C1 C2 C7 176.54(9) . . . . ?
P1 C1 C2 C7 0.10(15) . . . . ?
C1 C2 C3 C4 0.93(17) . . . . ?
C7 C2 C3 C4 -175.92(11) . . . . ?
C2 C3 C4 C5 -0.98(18) . . . . ?
C3 C4 C5 C6 0.17(18) . . . . ?
C4 C5 C6 C1 0.64(16) . . . . ?
C4 C5 C6 C10 -179.90(10) . . . . ?
C2 C1 C6 C5 -0.67(15) . . . . ?
P1 C1 C6 C5 176.34(8) . . . . ?
C2 C1 C6 C10 179.90(9) . . . . ?
P1 C1 C6 C10 -3.10(12) . . . . ?
C3 C2 C7 C8 -43.10(14) . . . . ?
C1 C2 C7 C8 140.23(11) . . . . ?
C3 C2 C7 C9 81.37(12) . . . . ?
C1 C2 C7 C9 -95.30(12) . . . . ?
C5 C6 C10 C12 26.34(14) . . . . ?
C1 C6 C10 C12 -154.22(10) . . . . ?
C5 C6 C10 C11 -97.20(12) . . . . ?
C1 C6 C10 C11 82.24(12) . . . . ?
C18 C13 C14 C15 -5.48(15) . . . . ?
P2 C13 C14 C15 179.76(8) . . . . ?
C18 C13 C14 C19 169.41(10) . . . . ?
P2 C13 C14 C19 -5.35(14) . . . . ?
C13 C14 C15 C16 0.72(17) . . . . ?
C19 C14 C15 C16 -174.38(11) . . . . ?
C14 C15 C16 C17 2.92(18) . . . . ?
C15 C16 C17 C18 -1.77(18) . . . . ?
C16 C17 C18 C13 -2.98(17) . . . . ?
C16 C17 C18 C22 171.32(11) . . . . ?
C14 C13 C18 C17 6.58(15) . . . . ?
P2 C13 C18 C17 -178.88(8) . . . . ?
C14 C13 C18 C22 -167.61(10) . . . . ?
P2 C13 C18 C22 6.93(14) . . . . ?
C15 C14 C19 C21 -33.27(15) . . . . ?
C13 C14 C19 C21 151.82(11) . . . . ?
C15 C14 C19 C20 91.11(13) . . . . ?
C13 C14 C19 C20 -83.80(13) . . . . ?
C17 C18 C22 C23 27.28(15) . . . . ?
C13 C18 C22 C23 -158.58(11) . . . . ?
C17 C18 C22 C24 -97.05(13) . . . . ?
C13 C18 C22 C24 77.10(14) . . . . ?
C30 C25 C26 C27 5.01(16) . . . . ?
P3 C25 C26 C27 175.64(9) . . . . ?
C30 C25 C26 C31 -171.56(10) . . . . ?
P3 C25 C26 C31 -0.94(15) . . . . ?
C25 C26 C27 C28 -2.54(19) . . . . ?
C31 C26 C27 C28 174.24(12) . . . . ?
C26 C27 C28 C29 -0.8(2) . . . . ?
C27 C28 C29 C30 1.6(2) . . . . ?
C28 C29 C30 C25 0.91(18) . . . . ?
C28 C29 C30 C34 -174.68(12) . . . . ?
C26 C25 C30 C29 -4.23(16) . . . . ?
P3 C25 C30 C29 -175.18(9) . . . . ?
C26 C25 C30 C34 171.18(10) . . . . ?
P3 C25 C30 C34 0.23(14) . . . . ?
C27 C26 C31 C32 62.58(14) . . . . ?
C25 C26 C31 C32 -120.81(12) . . . . ?
C27 C26 C31 C33 -61.57(15) . . . . ?
C25 C26 C31 C33 115.04(13) . . . . ?
C29 C30 C34 C36 -41.55(14) . . . . ?
C25 C30 C34 C36 143.03(11) . . . . ?
C29 C30 C34 C35 83.45(13) . . . . ?
C25 C30 C34 C35 -91.97(13) . . . . ?
C2 C1 P1 P2 9.44(10) . . . . ?
C6 C1 P1 P2 -167.23(6) . . . . ?
C2 C1 P1 P3 -59.50(10) . . . . ?
C6 C1 P1 P3 123.83(6) . . . . ?
C18 C13 P2 P1 119.61(8) . . . . ?
C14 C13 P2 P1 -65.77(8) . . . . ?
C18 C13 P2 P3 59.22(9) . . . . ?
C14 C13 P2 P3 -126.16(8) . . . . ?
C26 C25 P3 P1 123.30(8) . . . . ?
C30 C25 P3 P1 -65.93(8) . . . . ?
C26 C25 P3 P2 60.66(9) . . . . ?
C30 C25 P3 P2 -128.57(8) . . . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_ax1613_Cp2TiP3tBu3_cmp_4
_database_code_depnum_ccdc_archive 'CCDC 1915060'
loop_
_audit_author_name
_audit_author_address
'Spannenberg A.'
;LIKAT
Germany
;
_audit_update_record             
;
2019-05-09 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H37 P3 Ti'
_chemical_formula_sum            'C22 H37 P3 Ti'
_chemical_formula_weight         442.32

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.8329(5)
_cell_length_b                   11.8131(5)
_cell_length_c                   17.8655(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2286.25(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7666
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      30.33

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.241
_exptl_absorpt_coefficient_mu    0.589
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19338
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.067
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6665
_reflns_number_gt                6202
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 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 > 2σ(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. The iPr-group in para-position
 was found to be disordered and was split in two parts. The occupancy of each 
 part was allowed to refine freely.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+0.3292P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2567 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.170(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6665
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2380(2) 0.4776(2) 0.42862(11) 0.0225(4) Uani 1 1 d . . . . .
H1 H 0.1660 0.4351 0.4400 0.027 Uiso 1 1 calc R U . . .
C2 C 0.3533(3) 0.4328(2) 0.40706(13) 0.0251(5) Uani 1 1 d . . . . .
H2 H 0.3729 0.3548 0.4020 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4335(2) 0.5233(2) 0.39446(13) 0.0269(5) Uani 1 1 d . . . . .
H3 H 0.5165 0.5176 0.3776 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3704(3) 0.6243(2) 0.41096(12) 0.0266(5) Uani 1 1 d . . . . .
H4 H 0.4041 0.6985 0.4093 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2485(2) 0.5960(2) 0.43029(11) 0.0233(5) Uani 1 1 d . . . . .
H5 H 0.1844 0.6479 0.4423 0.028 Uiso 1 1 calc R U . . .
C6 C 0.5942(2) 0.4701(2) 0.52191(14) 0.0266(5) Uani 1 1 d . . . . .
H6 H 0.6236 0.4271 0.4807 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5490(2) 0.4266(2) 0.58974(15) 0.0240(5) Uani 1 1 d . . . . .
H7 H 0.5440 0.3488 0.6028 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5127(2) 0.5177(2) 0.63472(12) 0.0226(5) Uani 1 1 d . . . . .
H8 H 0.4768 0.5124 0.6831 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5386(2) 0.6189(2) 0.59571(14) 0.0238(5) Uani 1 1 d . . . . .
H9 H 0.5248 0.6935 0.6137 0.029 Uiso 1 1 calc R U . . .
C10 C 0.5878(2) 0.5903(2) 0.52605(15) 0.0260(5) Uani 1 1 d . . . . .
H10 H 0.6127 0.6419 0.4882 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2915(2) 0.26473(18) 0.66224(12) 0.0195(4) Uani 1 1 d . . . . .
C12 C 0.3518(2) 0.3214(2) 0.72964(12) 0.0248(5) Uani 1 1 d . . . . .
H12A H 0.3524 0.2687 0.7720 0.037 Uiso 1 1 calc R U . . .
H12B H 0.3051 0.3894 0.7432 0.037 Uiso 1 1 calc R U . . .
H12C H 0.4368 0.3426 0.7170 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3700(2) 0.16423(19) 0.63536(13) 0.0241(5) Uani 1 1 d . . . . .
H13A H 0.4510 0.1916 0.6191 0.036 Uiso 1 1 calc R U . . .
H13B H 0.3284 0.1268 0.5934 0.036 Uiso 1 1 calc R U . . .
H13C H 0.3804 0.1102 0.6765 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1659(2) 0.2180(2) 0.68732(14) 0.0278(5) Uani 1 1 d . . . . .
H14A H 0.1785 0.1594 0.7253 0.042 Uiso 1 1 calc R U . . .
H14B H 0.1229 0.1854 0.6442 0.042 Uiso 1 1 calc R U . . .
H14C H 0.1162 0.2795 0.7085 0.042 Uiso 1 1 calc R U . . .
C15 C -0.01306(19) 0.49375(19) 0.58205(11) 0.0185(4) Uani 1 1 d . . . . .
C16 C -0.0362(2) 0.5648(2) 0.51218(13) 0.0245(5) Uani 1 1 d . . . . .
H16A H 0.0009 0.5274 0.4687 0.037 Uiso 1 1 calc R U . . .
H16B H 0.0011 0.6398 0.5187 0.037 Uiso 1 1 calc R U . . .
H16C H -0.1252 0.5730 0.5043 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0911(2) 0.5430(2) 0.64608(13) 0.0244(5) Uani 1 1 d . . . . .
H17A H -0.0674 0.6220 0.6547 0.037 Uiso 1 1 calc R U . . .
H17B H -0.0770 0.4990 0.6918 0.037 Uiso 1 1 calc R U . . .
H17C H -0.1787 0.5395 0.6326 0.037 Uiso 1 1 calc R U . . .
C18 C -0.0530(2) 0.37149(19) 0.56863(14) 0.0248(5) Uani 1 1 d . . . . .
H18A H -0.1411 0.3696 0.5563 0.037 Uiso 1 1 calc R U . . .
H18B H -0.0382 0.3268 0.6140 0.037 Uiso 1 1 calc R U . . .
H18C H -0.0054 0.3396 0.5271 0.037 Uiso 1 1 calc R U . . .
C19 C 0.2619(2) 0.72980(18) 0.68872(11) 0.0192(4) Uani 1 1 d . . . . .
C20 C 0.3402(2) 0.6711(2) 0.74827(12) 0.0228(5) Uani 1 1 d . . . . .
H20A H 0.4264 0.6689 0.7319 0.034 Uiso 1 1 calc R U . . .
H20B H 0.3100 0.5937 0.7557 0.034 Uiso 1 1 calc R U . . .
H20C H 0.3342 0.7130 0.7955 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1334(2) 0.7482(2) 0.72209(13) 0.0253(5) Uani 1 1 d . . . . .
H21A H 0.0976 0.6750 0.7360 0.038 Uiso 1 1 calc R U . . .
H21B H 0.0803 0.7851 0.6850 0.038 Uiso 1 1 calc R U . . .
H21C H 0.1398 0.7963 0.7666 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3169(2) 0.8459(2) 0.67001(14) 0.0273(5) Uani 1 1 d . . . . .
H22A H 0.3240 0.8908 0.7159 0.041 Uiso 1 1 calc R U . . .
H22B H 0.2629 0.8851 0.6344 0.041 Uiso 1 1 calc R U . . .
H22C H 0.3988 0.8359 0.6477 0.041 Uiso 1 1 calc R U . . .
P1 P 0.25833(5) 0.35382(5) 0.57469(3) 0.01595(11) Uani 1 1 d . . . . .
P2 P 0.15176(5) 0.49458(5) 0.62225(3) 0.01549(11) Uani 1 1 d . . . . .
P3 P 0.23619(5) 0.65693(5) 0.59396(3) 0.01596(11) Uani 1 1 d . . . . .
Ti1 Ti 0.38205(3) 0.52120(3) 0.52713(2) 0.01565(9) Uani 1 1 d . . . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
C1 C5 1.404(3) . ?
C1 C2 1.409(3) . ?
C1 Ti1 2.408(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.396(4) . ?
C2 Ti1 2.406(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(3) . ?
C3 Ti1 2.435(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(4) . ?
C4 Ti1 2.410(2) . ?
C4 H4 0.9500 . ?
C5 Ti1 2.423(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.404(3) . ?
C6 C10 1.424(4) . ?
C6 Ti1 2.378(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(3) . ?
C7 Ti1 2.403(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(3) . ?
C8 Ti1 2.387(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(4) . ?
C9 Ti1 2.389(2) . ?
C9 H9 0.9500 . ?
C10 Ti1 2.374(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.525(3) . ?
C11 C14 1.535(3) . ?
C11 C13 1.537(3) . ?
C11 P1 1.919(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.525(3) . ?
C15 C18 1.527(3) . ?
C15 C17 1.537(3) . ?
C15 P2 1.924(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.527(3) . ?
C19 C21 1.530(3) . ?
C19 C22 1.532(3) . ?
C19 P3 1.920(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
P1 P2 2.1953(8) . ?
P1 Ti1 2.5354(6) . ?
P2 P3 2.1840(8) . ?
P2 Ti1 3.0348(7) . ?
P3 Ti1 2.5480(7) . ?

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
C5 C1 C2 108.0(2) . . ?
C5 C1 Ti1 73.68(13) . . ?
C2 C1 Ti1 72.92(13) . . ?
C5 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
Ti1 C1 H1 119.3 . . ?
C3 C2 C1 108.0(2) . . ?
C3 C2 Ti1 74.38(13) . . ?
C1 C2 Ti1 73.04(12) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Ti1 C2 H2 118.5 . . ?
C2 C3 C4 108.2(2) . . ?
C2 C3 Ti1 72.10(13) . . ?
C4 C3 Ti1 72.14(13) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Ti1 C3 H3 121.6 . . ?
C5 C4 C3 107.9(2) . . ?
C5 C4 Ti1 73.59(12) . . ?
C3 C4 Ti1 74.10(13) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Ti1 C4 H4 118.2 . . ?
C1 C5 C4 107.9(2) . . ?
C1 C5 Ti1 72.51(13) . . ?
C4 C5 Ti1 72.60(13) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
Ti1 C5 H5 120.6 . . ?
C7 C6 C10 107.7(2) . . ?
C7 C6 Ti1 73.89(13) . . ?
C10 C6 Ti1 72.44(13) . . ?
C7 C6 H6 126.2 . . ?
C10 C6 H6 126.2 . . ?
Ti1 C6 H6 119.4 . . ?
C8 C7 C6 108.2(2) . . ?
C8 C7 Ti1 72.42(13) . . ?
C6 C7 Ti1 71.95(14) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Ti1 C7 H7 121.4 . . ?
C7 C8 C9 108.2(2) . . ?
C7 C8 Ti1 73.61(13) . . ?
C9 C8 Ti1 72.88(13) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Ti1 C8 H8 119.4 . . ?
C10 C9 C8 108.1(2) . . ?
C10 C9 Ti1 72.38(14) . . ?
C8 C9 Ti1 72.73(13) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Ti1 C9 H9 120.7 . . ?
C9 C10 C6 107.8(2) . . ?
C9 C10 Ti1 73.55(13) . . ?
C6 C10 Ti1 72.69(13) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Ti1 C10 H10 119.5 . . ?
C12 C11 C14 107.89(19) . . ?
C12 C11 C13 110.42(19) . . ?
C14 C11 C13 107.67(19) . . ?
C12 C11 P1 118.88(15) . . ?
C14 C11 P1 105.61(15) . . ?
C13 C11 P1 105.81(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C18 110.22(18) . . ?
C16 C15 C17 108.08(19) . . ?
C18 C15 C17 108.61(18) . . ?
C16 C15 P2 117.06(15) . . ?
C18 C15 P2 109.06(15) . . ?
C17 C15 P2 103.35(14) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 107.36(18) . . ?
C20 C19 C22 110.04(19) . . ?
C21 C19 C22 108.17(19) . . ?
C20 C19 P3 119.42(15) . . ?
C21 C19 P3 105.98(15) . . ?
C22 C19 P3 105.39(14) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 P1 P2 101.45(7) . . ?
C11 P1 Ti1 127.00(7) . . ?
P2 P1 Ti1 79.45(2) . . ?
C15 P2 P3 107.86(7) . . ?
C15 P2 P1 109.85(7) . . ?
P3 P2 P1 110.81(3) . . ?
C15 P2 Ti1 123.66(7) . . ?
P3 P2 Ti1 55.61(2) . . ?
P1 P2 Ti1 55.22(2) . . ?
C19 P3 P2 104.50(7) . . ?
C19 P3 Ti1 127.27(7) . . ?
P2 P3 Ti1 79.37(2) . . ?
C10 Ti1 C6 34.87(9) . . ?
C10 Ti1 C8 57.03(8) . . ?
C6 Ti1 C8 56.92(8) . . ?
C10 Ti1 C9 34.07(9) . . ?
C6 Ti1 C9 57.10(9) . . ?
C8 Ti1 C9 34.39(8) . . ?
C10 Ti1 C7 57.10(9) . . ?
C6 Ti1 C7 34.16(8) . . ?
C8 Ti1 C7 33.97(8) . . ?
C9 Ti1 C7 56.74(8) . . ?
C10 Ti1 C2 105.29(9) . . ?
C6 Ti1 C2 88.86(9) . . ?
C8 Ti1 C2 141.91(9) . . ?
C9 Ti1 C2 139.36(9) . . ?
C7 Ti1 C2 108.11(9) . . ?
C10 Ti1 C1 132.54(8) . . ?
C6 Ti1 C1 122.90(8) . . ?
C8 Ti1 C1 165.68(8) . . ?
C9 Ti1 C1 159.74(8) . . ?
C7 Ti1 C1 136.76(8) . . ?
C2 Ti1 C1 34.04(8) . . ?
C10 Ti1 C4 82.44(9) . . ?
C6 Ti1 C4 98.36(9) . . ?
C8 Ti1 C4 137.17(9) . . ?
C9 Ti1 C4 103.57(9) . . ?
C7 Ti1 C4 132.50(9) . . ?
C2 Ti1 C4 56.27(8) . . ?
C1 Ti1 C4 56.27(8) . . ?
C10 Ti1 C5 115.44(9) . . ?
C6 Ti1 C5 129.93(9) . . ?
C8 Ti1 C5 159.31(8) . . ?
C9 Ti1 C5 127.87(8) . . ?
C7 Ti1 C5 162.17(8) . . ?
C2 Ti1 C5 56.23(8) . . ?
C1 Ti1 C5 33.80(8) . . ?
C4 Ti1 C5 33.81(9) . . ?
C10 Ti1 C3 76.92(9) . . ?
C6 Ti1 C3 75.11(9) . . ?
C8 Ti1 C3 130.40(8) . . ?
C9 Ti1 C3 109.37(9) . . ?
C7 Ti1 C3 106.58(9) . . ?
C2 Ti1 C3 33.51(8) . . ?
C1 Ti1 C3 55.88(8) . . ?
C4 Ti1 C3 33.76(8) . . ?
C5 Ti1 C3 55.80(8) . . ?
C10 Ti1 P1 140.12(6) . . ?
C6 Ti1 P1 109.03(6) . . ?
C8 Ti1 P1 91.72(6) . . ?
C9 Ti1 P1 125.46(6) . . ?
C7 Ti1 P1 83.07(6) . . ?
C2 Ti1 P1 83.79(6) . . ?
C1 Ti1 P1 74.66(6) . . ?
C4 Ti1 P1 130.92(6) . . ?
C5 Ti1 P1 102.01(6) . . ?
C3 Ti1 P1 117.07(6) . . ?
C10 Ti1 P3 111.69(7) . . ?
C6 Ti1 P3 141.02(7) . . ?
C8 Ti1 P3 90.08(6) . . ?
C9 Ti1 P3 84.02(6) . . ?
C7 Ti1 P3 122.78(7) . . ?
C2 Ti1 P3 127.62(7) . . ?
C1 Ti1 P3 94.33(6) . . ?
C4 Ti1 P3 93.03(6) . . ?
C5 Ti1 P3 74.61(6) . . ?
C3 Ti1 P3 126.28(6) . . ?
P1 Ti1 P3 90.34(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.9(3) . . . . ?
Ti1 C1 C2 C3 -66.75(16) . . . . ?
C5 C1 C2 Ti1 65.88(15) . . . . ?
C1 C2 C3 C4 2.3(3) . . . . ?
Ti1 C2 C3 C4 -63.53(16) . . . . ?
C1 C2 C3 Ti1 65.85(15) . . . . ?
C2 C3 C4 C5 -2.9(3) . . . . ?
Ti1 C3 C4 C5 -66.40(15) . . . . ?
C2 C3 C4 Ti1 63.51(16) . . . . ?
C2 C1 C5 C4 -0.9(2) . . . . ?
Ti1 C1 C5 C4 64.45(15) . . . . ?
C2 C1 C5 Ti1 -65.37(15) . . . . ?
C3 C4 C5 C1 2.3(2) . . . . ?
Ti1 C4 C5 C1 -64.40(15) . . . . ?
C3 C4 C5 Ti1 66.74(16) . . . . ?
C10 C6 C7 C8 1.3(3) . . . . ?
Ti1 C6 C7 C8 -63.80(16) . . . . ?
C10 C6 C7 Ti1 65.06(17) . . . . ?
C6 C7 C8 C9 -1.7(3) . . . . ?
Ti1 C7 C8 C9 -65.19(15) . . . . ?
C6 C7 C8 Ti1 63.50(17) . . . . ?
C7 C8 C9 C10 1.5(3) . . . . ?
Ti1 C8 C9 C10 -64.19(16) . . . . ?
C7 C8 C9 Ti1 65.68(16) . . . . ?
C8 C9 C10 C6 -0.7(3) . . . . ?
Ti1 C9 C10 C6 -65.12(17) . . . . ?
C8 C9 C10 Ti1 64.42(16) . . . . ?
C7 C6 C10 C9 -0.3(3) . . . . ?
Ti1 C6 C10 C9 65.69(17) . . . . ?
C7 C6 C10 Ti1 -66.03(16) . . . . ?

_refine_diff_density_max         0.330
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_ax1494_Tipp2P2_cmp_2
_database_code_depnum_ccdc_archive 'CCDC 1915057'
loop_
_audit_author_name
_audit_author_address
'Spannenberg A.'
;LIKAT
Germany
;
_audit_update_record             
;
2019-05-09 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H46 P2'
_chemical_formula_sum            'C30 H46 P2'
_chemical_formula_weight         468.61

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   5.9448(5)
_cell_length_b                   8.5877(7)
_cell_length_c                   14.1215(11)
_cell_angle_alpha                91.2410(10)
_cell_angle_beta                 100.0930(10)
_cell_angle_gamma                91.1460(10)
_cell_volume                     709.40(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      30.52

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_F_000             256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    0.168
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35520
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.465
_diffrn_reflns_theta_max         30.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4338
_reflns_number_gt                3816
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 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 > 2σ(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. The iPr-group in para-position
 was found to be disordered and was split in two parts. The occupancy of each 
 part was allowed to refine freely.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+0.2282P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4338
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.62081(4) 0.54910(3) 0.46672(2) 0.02058(8) Uani 1 1 d . . . . .
C1 C 0.52701(16) 0.46713(11) 0.34405(7) 0.01917(18) Uani 1 1 d . . . . .
C2 C 0.61573(17) 0.32557(12) 0.31688(7) 0.02166(19) Uani 1 1 d . . . . .
C3 C 0.53541(19) 0.26255(13) 0.22481(8) 0.0273(2) Uani 1 1 d . . . . .
H3 H 0.5928 0.1659 0.2067 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3744(2) 0.33687(14) 0.15905(8) 0.0303(2) Uani 1 1 d . . . . .
C5 C 0.2994(2) 0.48122(14) 0.18550(8) 0.0285(2) Uani 1 1 d . . . . .
H5 H 0.1943 0.5354 0.1401 0.034 Uiso 1 1 calc R U . . .
C6 C 0.37387(17) 0.54885(12) 0.27663(7) 0.02222(19) Uani 1 1 d . . . . .
C7 C 0.79289(17) 0.23953(12) 0.38560(8) 0.0245(2) Uani 1 1 d . . . . .
H7 H 0.8571 0.3141 0.4394 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6833(2) 0.10259(15) 0.42969(9) 0.0332(2) Uani 1 1 d . . . . .
H8A H 0.5615 0.1406 0.4622 0.050 Uiso 1 1 calc R U . . .
H8B H 0.7994 0.0526 0.4764 0.050 Uiso 1 1 calc R U . . .
H8C H 0.6187 0.0269 0.3788 0.050 Uiso 1 1 calc R U . . .
C9 C 0.9923(2) 0.18574(15) 0.33857(10) 0.0342(3) Uani 1 1 d . . . . .
H9A H 0.9369 0.1072 0.2881 0.051 Uiso 1 1 calc R U . . .
H9B H 1.1091 0.1406 0.3873 0.051 Uiso 1 1 calc R U . . .
H9C H 1.0587 0.2751 0.3103 0.051 Uiso 1 1 calc R U . . .
C10A C 0.2917(11) 0.2474(6) 0.0649(5) 0.0394(11) Uani 0.586(4) 1 d . . P A 1
H10A H 0.3734 0.1467 0.0655 0.047 Uiso 0.586(4) 1 calc R U P A 1
C11A C 0.0394(15) 0.2144(13) 0.0571(7) 0.062(3) Uani 0.586(4) 1 d . . P A 1
H11A H -0.0405 0.3129 0.0587 0.094 Uiso 0.586(4) 1 calc R U P A 1
H11B H 0.0128 0.1510 0.1111 0.094 Uiso 0.586(4) 1 calc R U P A 1
H11C H -0.0183 0.1578 -0.0036 0.094 Uiso 0.586(4) 1 calc R U P A 1
C12A C 0.3402(6) 0.3435(4) -0.01978(17) 0.0588(9) Uani 0.586(4) 1 d . . P A 1
H12A H 0.2612 0.4426 -0.0202 0.088 Uiso 0.586(4) 1 calc R U P A 1
H12B H 0.2855 0.2854 -0.0802 0.088 Uiso 0.586(4) 1 calc R U P A 1
H12C H 0.5051 0.3639 -0.0131 0.088 Uiso 0.586(4) 1 calc R U P A 1
C10B C 0.2490(13) 0.2826(7) 0.0576(6) 0.0308(11) Uani 0.414(4) 1 d . . P A 2
H10B H 0.2206 0.3745 0.0152 0.037 Uiso 0.414(4) 1 calc R U P A 2
C11B C 0.0193(17) 0.1998(14) 0.0647(9) 0.0341(14) Uani 0.414(4) 1 d . . P A 2
H11D H -0.0583 0.1663 0.0002 0.051 Uiso 0.414(4) 1 calc R U P A 2
H11E H -0.0776 0.2719 0.0931 0.051 Uiso 0.414(4) 1 calc R U P A 2
H11F H 0.0481 0.1086 0.1052 0.051 Uiso 0.414(4) 1 calc R U P A 2
C12B C 0.3927(6) 0.1662(5) 0.0140(2) 0.0481(11) Uani 0.414(4) 1 d . . P A 2
H12D H 0.5435 0.2130 0.0123 0.072 Uiso 0.414(4) 1 calc R U P A 2
H12E H 0.3171 0.1375 -0.0516 0.072 Uiso 0.414(4) 1 calc R U P A 2
H12F H 0.4102 0.0729 0.0531 0.072 Uiso 0.414(4) 1 calc R U P A 2
C13 C 0.28533(18) 0.70677(12) 0.30094(7) 0.0249(2) Uani 1 1 d . . . . .
H13 H 0.3794 0.7441 0.3634 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3142(3) 0.82762(15) 0.22604(9) 0.0377(3) Uani 1 1 d . . . . .
H14A H 0.4737 0.8312 0.2167 0.056 Uiso 1 1 calc R U . . .
H14B H 0.2727 0.9302 0.2484 0.056 Uiso 1 1 calc R U . . .
H14C H 0.2146 0.7990 0.1650 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0385(2) 0.69281(17) 0.31623(12) 0.0421(3) Uani 1 1 d . . . . .
H15A H -0.0591 0.6571 0.2561 0.063 Uiso 1 1 calc R U . . .
H15B H -0.0117 0.7947 0.3358 0.063 Uiso 1 1 calc R U . . .
H15C H 0.0276 0.6177 0.3666 0.063 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
P1 C1 1.8439(10) . ?
P1 P1 2.0290(5) 2_666 ?
C1 C6 1.4066(14) . ?
C1 C2 1.4070(14) . ?
C2 C3 1.3974(14) . ?
C2 C7 1.5169(14) . ?
C3 C4 1.3872(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3912(17) . ?
C4 C10A 1.520(7) . ?
C4 C10B 1.552(8) . ?
C5 C6 1.3953(14) . ?
C5 H5 0.9500 . ?
C6 C13 1.5185(15) . ?
C7 C8 1.5292(15) . ?
C7 C9 1.5313(15) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10A C11A 1.505(11) . ?
C10A C12A 1.532(7) . ?
C10A H10A 1.0000 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C10B C12B 1.516(8) . ?
C10B C11B 1.547(15) . ?
C10B H10B 1.0000 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C15 1.5227(17) . ?
C13 C14 1.5262(15) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P1 99.61(3) . 2_666 ?
C6 C1 C2 120.01(9) . . ?
C6 C1 P1 120.09(7) . . ?
C2 C1 P1 119.85(7) . . ?
C3 C2 C1 118.84(9) . . ?
C3 C2 C7 119.65(9) . . ?
C1 C2 C7 121.50(9) . . ?
C4 C3 C2 121.95(10) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.14(10) . . ?
C3 C4 C10A 115.45(17) . . ?
C5 C4 C10A 126.37(18) . . ?
C3 C4 C10B 130.4(2) . . ?
C5 C4 C10B 111.4(2) . . ?
C4 C5 C6 122.04(10) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.77(10) . . ?
C5 C6 C13 119.41(9) . . ?
C1 C6 C13 121.81(9) . . ?
C2 C7 C8 111.04(9) . . ?
C2 C7 C9 112.60(9) . . ?
C8 C7 C9 110.94(9) . . ?
C2 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11A C10A C4 108.0(5) . . ?
C11A C10A C12A 110.9(6) . . ?
C4 C10A C12A 109.9(4) . . ?
C11A C10A H10A 109.3 . . ?
C4 C10A H10A 109.3 . . ?
C12A C10A H10A 109.3 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C12B C10B C11B 107.4(6) . . ?
C12B C10B C4 109.9(4) . . ?
C11B C10B C4 110.3(6) . . ?
C12B C10B H10B 109.7 . . ?
C11B C10B H10B 109.7 . . ?
C4 C10B H10B 109.7 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C6 C13 C15 110.91(9) . . ?
C6 C13 C14 112.20(9) . . ?
C15 C13 C14 111.71(10) . . ?
C6 C13 H13 107.2 . . ?
C15 C13 H13 107.2 . . ?
C14 C13 H13 107.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P1 C1 C6 91.34(8) 2_666 . . . ?
P1 P1 C1 C2 -91.12(8) 2_666 . . . ?
C6 C1 C2 C3 -4.97(14) . . . . ?
P1 C1 C2 C3 177.48(7) . . . . ?
C6 C1 C2 C7 175.96(9) . . . . ?
P1 C1 C2 C7 -1.59(13) . . . . ?
C1 C2 C3 C4 1.25(16) . . . . ?
C7 C2 C3 C4 -179.66(10) . . . . ?
C2 C3 C4 C5 2.57(17) . . . . ?
C2 C3 C4 C10A -175.6(3) . . . . ?
C2 C3 C4 C10B -174.5(4) . . . . ?
C3 C4 C5 C6 -2.75(17) . . . . ?
C10A C4 C5 C6 175.2(3) . . . . ?
C10B C4 C5 C6 174.9(3) . . . . ?
C4 C5 C6 C1 -0.90(17) . . . . ?
C4 C5 C6 C13 -179.98(10) . . . . ?
C2 C1 C6 C5 4.80(15) . . . . ?
P1 C1 C6 C5 -177.66(8) . . . . ?
C2 C1 C6 C13 -176.15(9) . . . . ?
P1 C1 C6 C13 1.39(13) . . . . ?
C3 C2 C7 C8 -77.43(12) . . . . ?
C1 C2 C7 C8 101.63(11) . . . . ?
C3 C2 C7 C9 47.66(13) . . . . ?
C1 C2 C7 C9 -133.28(10) . . . . ?
C3 C4 C10A C11A 117.4(5) . . . . ?
C5 C4 C10A C11A -60.5(6) . . . . ?
C3 C4 C10A C12A -121.4(3) . . . . ?
C5 C4 C10A C12A 60.6(5) . . . . ?
C3 C4 C10B C12B -26.0(6) . . . . ?
C5 C4 C10B C12B 156.8(3) . . . . ?
C3 C4 C10B C11B 92.3(6) . . . . ?
C5 C4 C10B C11B -85.0(5) . . . . ?
C5 C6 C13 C15 73.86(13) . . . . ?
C1 C6 C13 C15 -105.19(12) . . . . ?
C5 C6 C13 C14 -51.84(14) . . . . ?
C1 C6 C13 C14 129.12(11) . . . . ?

_refine_diff_density_max         0.460
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_ax1574_Cp2Ti_PTipp2_cmp_3a
_database_code_depnum_ccdc_archive 'CCDC 1915058'
loop_
_audit_author_name
_audit_author_address
'Spannenberg A.'
;LIKAT
Germany
;
_audit_update_record             
;
2019-05-09 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H56 P2 Ti, 2 (C6 H6)'
_chemical_formula_sum            'C52 H68 P2 Ti'
_chemical_formula_weight         802.90

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.4903(14)
_cell_length_b                   11.6583(6)
_cell_length_c                   16.4490(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.8970(10)
_cell_angle_gamma                90
_cell_volume                     4651.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8998
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.33

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    0.286
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39812
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.679
_diffrn_reflns_theta_max         28.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5757
_reflns_number_gt                4567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine. The isopropyl group in para-position was 
 found to be disordered and was split in two parts, which were allowed to
 refine freely.
 
 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 > 2σ(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     
'w=1/[σ²(Fo²)+(0.0399P)²+3.5469P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5757
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.40279(5) 0.43042(11) 0.69288(8) 0.0200(3) Uani 1 1 d . . . . .
C2 C 0.39430(6) 0.34139(12) 0.74628(9) 0.0222(3) Uani 1 1 d . . . . .
C3 C 0.34055(6) 0.31691(13) 0.74609(9) 0.0274(3) Uani 1 1 d . . . . .
H3 H 0.3353 0.2596 0.7839 0.033 Uiso 1 1 calc R U . . .
C4 C 0.29460(6) 0.37241(14) 0.69334(10) 0.0284(3) Uani 1 1 d . . . . .
C5 C 0.30315(6) 0.45234(13) 0.63630(9) 0.0264(3) Uani 1 1 d . . . . .
H5 H 0.2721 0.4884 0.5974 0.032 Uiso 1 1 calc R U . . .
C6 C 0.35559(5) 0.48170(11) 0.63388(9) 0.0216(3) Uani 1 1 d . . . . .
C7 C 0.44001(6) 0.26615(12) 0.80254(9) 0.0251(3) Uani 1 1 d . . . . .
H7 H 0.4753 0.2899 0.7926 0.030 Uiso 1 1 calc R U . . .
C8 C 0.44714(7) 0.28347(15) 0.89754(10) 0.0356(4) Uani 1 1 d . . . . .
H8A H 0.4573 0.3634 0.9132 0.053 Uiso 1 1 calc R U . . .
H8B H 0.4763 0.2326 0.9315 0.053 Uiso 1 1 calc R U . . .
H8C H 0.4124 0.2655 0.9088 0.053 Uiso 1 1 calc R U . . .
C9 C 0.43097(7) 0.13876(13) 0.77903(12) 0.0387(4) Uani 1 1 d . . . . .
H9A H 0.3969 0.1124 0.7889 0.058 Uiso 1 1 calc R U . . .
H9B H 0.4622 0.0940 0.8145 0.058 Uiso 1 1 calc R U . . .
H9C H 0.4280 0.1284 0.7187 0.058 Uiso 1 1 calc R U . . .
C10A C 0.2391(5) 0.3412(10) 0.6973(8) 0.042(3) Uani 0.635(15) 1 d . . P A 1
H10A H 0.2136 0.3903 0.6524 0.050 Uiso 0.635(15) 1 calc R U P A 1
C11A C 0.2294(2) 0.3821(7) 0.7822(3) 0.0497(14) Uani 0.635(15) 1 d . . P A 1
H11A H 0.2434 0.4604 0.7953 0.074 Uiso 0.635(15) 1 calc R U P A 1
H11B H 0.1898 0.3806 0.7755 0.074 Uiso 0.635(15) 1 calc R U P A 1
H11C H 0.2489 0.3308 0.8289 0.074 Uiso 0.635(15) 1 calc R U P A 1
C12A C 0.2200(2) 0.2288(6) 0.6739(4) 0.0471(13) Uani 0.635(15) 1 d . . P A 1
H12A H 0.1830 0.2200 0.6795 0.071 Uiso 0.635(15) 1 calc R U P A 1
H12B H 0.2186 0.2145 0.6146 0.071 Uiso 0.635(15) 1 calc R U P A 1
H12C H 0.2451 0.1737 0.7115 0.071 Uiso 0.635(15) 1 calc R U P A 1
C10B C 0.2330(8) 0.3533(14) 0.6924(12) 0.021(2) Uani 0.365(15) 1 d . . P A 2
H10B H 0.2079 0.3660 0.6331 0.025 Uiso 0.365(15) 1 calc R U P A 2
C11B C 0.2176(5) 0.4209(10) 0.7457(13) 0.072(4) Uani 0.365(15) 1 d . . P A 2
H11D H 0.1796 0.4026 0.7432 0.108 Uiso 0.365(15) 1 calc R U P A 2
H11E H 0.2196 0.5012 0.7293 0.108 Uiso 0.365(15) 1 calc R U P A 2
H11F H 0.2420 0.4090 0.8040 0.108 Uiso 0.365(15) 1 calc R U P A 2
C12B C 0.2304(5) 0.2127(10) 0.7185(15) 0.078(4) Uani 0.365(15) 1 d . . P A 2
H12D H 0.2470 0.1656 0.6836 0.117 Uiso 0.365(15) 1 calc R U P A 2
H12E H 0.1919 0.1898 0.7079 0.117 Uiso 0.365(15) 1 calc R U P A 2
H12F H 0.2507 0.2017 0.7791 0.117 Uiso 0.365(15) 1 calc R U P A 2
C13 C 0.36053(6) 0.56179(12) 0.56284(9) 0.0254(3) Uani 1 1 d . . . . .
H13 H 0.3948 0.6083 0.5862 0.030 Uiso 1 1 calc R U . . .
C14 C 0.36702(8) 0.49081(14) 0.48815(10) 0.0361(4) Uani 1 1 d . . . . .
H14A H 0.4005 0.4440 0.5078 0.054 Uiso 1 1 calc R U . . .
H14B H 0.3698 0.5423 0.4426 0.054 Uiso 1 1 calc R U . . .
H14C H 0.3349 0.4407 0.4662 0.054 Uiso 1 1 calc R U . . .
C15 C 0.31231(7) 0.64525(14) 0.52991(11) 0.0371(4) Uani 1 1 d . . . . .
H15A H 0.2791 0.6026 0.4989 0.056 Uiso 1 1 calc R U . . .
H15B H 0.3211 0.7011 0.4915 0.056 Uiso 1 1 calc R U . . .
H15C H 0.3059 0.6855 0.5783 0.056 Uiso 1 1 calc R U . . .
C16 C 0.43228(6) 0.64377(14) 0.82058(10) 0.0322(3) Uani 1 1 d . . . . .
H16 H 0.4187 0.5690 0.8254 0.039 Uiso 1 1 calc R U . . .
C17 C 0.41007(6) 0.72083(15) 0.75416(11) 0.0335(4) Uani 1 1 d . . . . .
H17 H 0.3787 0.7075 0.7060 0.040 Uiso 1 1 calc R U . . .
C18 C 0.44171(7) 0.82110(14) 0.77035(12) 0.0387(4) Uani 1 1 d . . . . .
H18 H 0.4355 0.8879 0.7356 0.046 Uiso 1 1 calc R U . . .
C19 C 0.48447(7) 0.80506(15) 0.84756(12) 0.0401(4) Uani 1 1 d . . . . .
H19 H 0.5126 0.8587 0.8738 0.048 Uiso 1 1 calc R U . . .
C20 C 0.47803(7) 0.69535(15) 0.87889(10) 0.0366(4) Uani 1 1 d . . . . .
H20 H 0.5007 0.6622 0.9305 0.044 Uiso 1 1 calc R U . . .
C30 C 0.35494(8) 0.17285(15) 0.54645(12) 0.0435(4) Uani 1 1 d . . . . .
H30 H 0.3455 0.2482 0.5590 0.052 Uiso 1 1 calc R U . . .
C31 C 0.33035(8) 0.07909(16) 0.57039(11) 0.0413(4) Uani 1 1 d . . . . .
H31 H 0.3037 0.0900 0.5992 0.050 Uiso 1 1 calc R U . . .
C32 C 0.34400(7) -0.02986(15) 0.55307(12) 0.0429(4) Uani 1 1 d . . . . .
H32 H 0.3270 -0.0942 0.5700 0.051 Uiso 1 1 calc R U . . .
C33 C 0.38244(9) -0.04540(18) 0.51109(15) 0.0550(5) Uani 1 1 d . . . . .
H33 H 0.3922 -0.1208 0.4992 0.066 Uiso 1 1 calc R U . . .
C34 C 0.40677(9) 0.0473(2) 0.48624(15) 0.0630(6) Uani 1 1 d . . . . .
H34 H 0.4330 0.0361 0.4566 0.076 Uiso 1 1 calc R U . . .
C35 C 0.39324(9) 0.15678(18) 0.50426(14) 0.0525(5) Uani 1 1 d . . . . .
H35 H 0.4104 0.2211 0.4875 0.063 Uiso 1 1 calc R U . . .
P1 P 0.47059(2) 0.47864(3) 0.68579(2) 0.01873(9) Uani 1 1 d . . . . .
Ti1 Ti 0.5000 0.67471(3) 0.7500 0.01981(9) Uani 1 2 d S T P . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
C1 C2 1.4186(19) . ?
C1 C6 1.4244(18) . ?
C1 P1 1.8548(13) . ?
C2 C3 1.3986(19) . ?
C2 C7 1.5233(19) . ?
C3 C4 1.385(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C4 C10A 1.482(11) . ?
C4 C10B 1.580(17) . ?
C5 C6 1.3923(19) . ?
C5 H5 0.9500 . ?
C6 C13 1.5309(19) . ?
C7 C8 1.530(2) . ?
C7 C9 1.534(2) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10A C12A 1.409(12) . ?
C10A C11A 1.565(13) . ?
C10A H10A 1.0000 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C10B C11B 1.33(2) . ?
C10B C12B 1.70(2) . ?
C10B H10B 1.0000 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C15 1.530(2) . ?
C13 C14 1.532(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.393(2) . ?
C16 C20 1.398(2) . ?
C16 Ti1 2.3853(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(2) . ?
C17 Ti1 2.3759(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.409(3) . ?
C18 Ti1 2.3534(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(3) . ?
C19 Ti1 2.3306(16) . ?
C19 H19 0.9500 . ?
C20 Ti1 2.3655(16) . ?
C20 H20 0.9500 . ?
C30 C35 1.374(3) . ?
C30 C31 1.376(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.370(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.369(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
P1 P1 2.1826(7) 2_656 ?
P1 Ti1 2.5329(5) . ?
Ti1 C19 2.3307(16) 2_656 ?
Ti1 C18 2.3533(15) 2_656 ?
Ti1 C20 2.3655(16) 2_656 ?
Ti1 C17 2.3759(15) 2_656 ?
Ti1 C16 2.3853(15) 2_656 ?
Ti1 P1 2.5329(5) 2_656 ?

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
C2 C1 C6 118.12(12) . . ?
C2 C1 P1 125.66(10) . . ?
C6 C1 P1 115.99(10) . . ?
C3 C2 C1 118.92(13) . . ?
C3 C2 C7 116.72(12) . . ?
C1 C2 C7 124.32(12) . . ?
C4 C3 C2 123.04(13) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 117.35(13) . . ?
C3 C4 C10A 119.5(6) . . ?
C5 C4 C10A 123.1(6) . . ?
C3 C4 C10B 125.9(8) . . ?
C5 C4 C10B 116.8(7) . . ?
C4 C5 C6 122.45(13) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 119.65(13) . . ?
C5 C6 C13 118.47(12) . . ?
C1 C6 C13 121.71(12) . . ?
C2 C7 C8 111.91(12) . . ?
C2 C7 C9 112.13(12) . . ?
C8 C7 C9 110.28(13) . . ?
C2 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12A C10A C4 118.1(10) . . ?
C12A C10A C11A 113.0(8) . . ?
C4 C10A C11A 112.3(7) . . ?
C12A C10A H10A 103.9 . . ?
C4 C10A H10A 103.9 . . ?
C11A C10A H10A 103.9 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11B C10B C4 114.0(9) . . ?
C11B C10B C12B 111.3(12) . . ?
C4 C10B C12B 104.5(13) . . ?
C11B C10B H10B 109.0 . . ?
C4 C10B H10B 109.0 . . ?
C12B C10B H10B 109.0 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C15 C13 C6 114.36(13) . . ?
C15 C13 C14 109.42(13) . . ?
C6 C13 C14 109.70(12) . . ?
C15 C13 H13 107.7 . . ?
C6 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C20 108.24(15) . . ?
C17 C16 Ti1 72.62(9) . . ?
C20 C16 Ti1 72.12(9) . . ?
C17 C16 H16 125.9 . . ?
C20 C16 H16 125.9 . . ?
Ti1 C16 H16 121.1 . . ?
C16 C17 C18 108.55(15) . . ?
C16 C17 Ti1 73.35(9) . . ?
C18 C17 Ti1 71.92(9) . . ?
C16 C17 H17 125.7 . . ?
C18 C17 H17 125.7 . . ?
Ti1 C17 H17 120.7 . . ?
C17 C18 C19 107.56(15) . . ?
C17 C18 Ti1 73.69(9) . . ?
C19 C18 Ti1 71.61(9) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
Ti1 C18 H18 120.3 . . ?
C20 C19 C18 107.80(15) . . ?
C20 C19 Ti1 73.92(9) . . ?
C18 C19 Ti1 73.38(9) . . ?
C20 C19 H19 126.1 . . ?
C18 C19 H19 126.1 . . ?
Ti1 C19 H19 118.5 . . ?
C16 C20 C19 107.84(15) . . ?
C16 C20 Ti1 73.66(9) . . ?
C19 C20 Ti1 71.21(9) . . ?
C16 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
Ti1 C20 H20 120.8 . . ?
C35 C30 C31 119.54(18) . . ?
C35 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.65(17) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.54(18) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.31(19) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.04(19) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 119.91(19) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C1 P1 P1 108.39(5) . 2_656 ?
C1 P1 Ti1 114.17(4) . . ?
P1 P1 Ti1 64.478(9) 2_656 . ?
C19 Ti1 C19 98.61(10) . 2_656 ?
C19 Ti1 C18 82.72(7) . 2_656 ?
C19 Ti1 C18 35.01(6) 2_656 2_656 ?
C19 Ti1 C18 35.01(6) . . ?
C19 Ti1 C18 82.72(7) 2_656 . ?
C18 Ti1 C18 87.03(9) 2_656 . ?
C19 Ti1 C20 133.46(7) . 2_656 ?
C19 Ti1 C20 34.87(6) 2_656 2_656 ?
C18 Ti1 C20 57.66(6) 2_656 2_656 ?
C18 Ti1 C20 112.80(6) . 2_656 ?
C19 Ti1 C20 34.87(6) . . ?
C19 Ti1 C20 133.46(7) 2_656 . ?
C18 Ti1 C20 112.79(7) 2_656 . ?
C18 Ti1 C20 57.66(6) . . ?
C20 Ti1 C20 168.32(9) 2_656 . ?
C19 Ti1 C17 103.99(6) . 2_656 ?
C19 Ti1 C17 57.52(6) 2_656 2_656 ?
C18 Ti1 C17 34.40(6) 2_656 2_656 ?
C18 Ti1 C17 119.79(7) . 2_656 ?
C20 Ti1 C17 56.97(6) 2_656 2_656 ?
C20 Ti1 C17 119.93(6) . 2_656 ?
C19 Ti1 C17 57.52(6) . . ?
C19 Ti1 C17 103.99(6) 2_656 . ?
C18 Ti1 C17 119.79(6) 2_656 . ?
C18 Ti1 C17 34.40(6) . . ?
C20 Ti1 C17 119.94(6) 2_656 . ?
C20 Ti1 C17 56.97(6) . . ?
C17 Ti1 C17 153.84(9) 2_656 . ?
C19 Ti1 C16 57.45(6) . . ?
C19 Ti1 C16 137.33(6) 2_656 . ?
C18 Ti1 C16 139.63(6) 2_656 . ?
C18 Ti1 C16 57.14(6) . . ?
C20 Ti1 C16 149.06(6) 2_656 . ?
C20 Ti1 C16 34.22(6) . . ?
C17 Ti1 C16 153.79(6) 2_656 . ?
C17 Ti1 C16 34.03(6) . . ?
C19 Ti1 C16 137.33(6) . 2_656 ?
C19 Ti1 C16 57.45(6) 2_656 2_656 ?
C18 Ti1 C16 57.14(6) 2_656 2_656 ?
C18 Ti1 C16 139.63(6) . 2_656 ?
C20 Ti1 C16 34.22(6) 2_656 2_656 ?
C20 Ti1 C16 149.06(6) . 2_656 ?
C17 Ti1 C16 34.03(6) 2_656 2_656 ?
C17 Ti1 C16 153.79(6) . 2_656 ?
C16 Ti1 C16 162.61(8) . 2_656 ?
C19 Ti1 P1 113.11(5) . 2_656 ?
C19 Ti1 P1 141.66(5) 2_656 2_656 ?
C18 Ti1 P1 126.50(5) 2_656 2_656 ?
C18 Ti1 P1 135.57(5) . 2_656 ?
C20 Ti1 P1 110.13(5) 2_656 2_656 ?
C20 Ti1 P1 80.76(4) . 2_656 ?
C17 Ti1 P1 92.96(4) 2_656 2_656 ?
C17 Ti1 P1 110.90(4) . 2_656 ?
C16 Ti1 P1 80.00(4) . 2_656 ?
C16 Ti1 P1 84.31(4) 2_656 2_656 ?
C19 Ti1 P1 141.66(5) . . ?
C19 Ti1 P1 113.11(5) 2_656 . ?
C18 Ti1 P1 135.57(5) 2_656 . ?
C18 Ti1 P1 126.50(5) . . ?
C20 Ti1 P1 80.75(4) 2_656 . ?
C20 Ti1 P1 110.14(5) . . ?
C17 Ti1 P1 110.91(4) 2_656 . ?
C17 Ti1 P1 92.96(4) . . ?
C16 Ti1 P1 84.31(4) . . ?
C16 Ti1 P1 80.00(4) 2_656 . ?
P1 Ti1 P1 51.042(17) 2_656 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -7.39(19) . . . . ?
P1 C1 C2 C3 178.34(11) . . . . ?
C6 C1 C2 C7 170.29(13) . . . . ?
P1 C1 C2 C7 -4.0(2) . . . . ?
C1 C2 C3 C4 2.8(2) . . . . ?
C7 C2 C3 C4 -175.04(14) . . . . ?
C2 C3 C4 C5 2.6(2) . . . . ?
C2 C3 C4 C10A -180.0(5) . . . . ?
C2 C3 C4 C10B -177.1(8) . . . . ?
C3 C4 C5 C6 -3.3(2) . . . . ?
C10A C4 C5 C6 179.3(6) . . . . ?
C10B C4 C5 C6 176.4(7) . . . . ?
C4 C5 C6 C1 -1.4(2) . . . . ?
C4 C5 C6 C13 173.99(13) . . . . ?
C2 C1 C6 C5 6.74(19) . . . . ?
P1 C1 C6 C5 -178.44(11) . . . . ?
C2 C1 C6 C13 -168.45(12) . . . . ?
P1 C1 C6 C13 6.37(17) . . . . ?
C3 C2 C7 C8 -66.55(17) . . . . ?
C1 C2 C7 C8 115.73(15) . . . . ?
C3 C2 C7 C9 57.99(18) . . . . ?
C1 C2 C7 C9 -119.74(15) . . . . ?
C3 C4 C10A C12A -63.6(11) . . . . ?
C5 C4 C10A C12A 113.6(10) . . . . ?
C3 C4 C10A C11A 70.5(9) . . . . ?
C5 C4 C10A C11A -112.2(8) . . . . ?
C3 C4 C10B C11B 89.4(16) . . . . ?
C5 C4 C10B C11B -90.4(16) . . . . ?
C3 C4 C10B C12B -32.3(14) . . . . ?
C5 C4 C10B C12B 148.0(10) . . . . ?
C5 C6 C13 C15 28.46(18) . . . . ?
C1 C6 C13 C15 -156.29(13) . . . . ?
C5 C6 C13 C14 -94.90(16) . . . . ?
C1 C6 C13 C14 80.35(16) . . . . ?
C20 C16 C17 C18 0.01(17) . . . . ?
Ti1 C16 C17 C18 -63.77(11) . . . . ?
C20 C16 C17 Ti1 63.78(11) . . . . ?
C16 C17 C18 C19 0.63(18) . . . . ?
Ti1 C17 C18 C19 -64.06(11) . . . . ?
C16 C17 C18 Ti1 64.70(11) . . . . ?
C17 C18 C19 C20 -1.03(19) . . . . ?
Ti1 C18 C19 C20 -66.46(11) . . . . ?
C17 C18 C19 Ti1 65.44(11) . . . . ?
C17 C16 C20 C19 -0.65(17) . . . . ?
Ti1 C16 C20 C19 63.45(11) . . . . ?
C17 C16 C20 Ti1 -64.10(11) . . . . ?
C18 C19 C20 C16 1.03(18) . . . . ?
Ti1 C19 C20 C16 -65.06(11) . . . . ?
C18 C19 C20 Ti1 66.10(12) . . . . ?
C35 C30 C31 C32 0.4(3) . . . . ?
C30 C31 C32 C33 -0.3(3) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C33 C34 C35 0.8(3) . . . . ?
C31 C30 C35 C34 0.0(3) . . . . ?
C33 C34 C35 C30 -0.6(3) . . . . ?
C2 C1 P1 P1 -39.72(12) . . . 2_656 ?
C6 C1 P1 P1 145.90(9) . . . 2_656 ?
C2 C1 P1 Ti1 -109.33(11) . . . . ?
C6 C1 P1 Ti1 76.30(10) . . . . ?

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_ax1530_Cp2TiDipp2P2_cmp_3b
_database_code_depnum_ccdc_archive 'CCDC 1915059'
loop_
_audit_author_name
_audit_author_address
'Spannenberg A.'
;LIKAT
Germany
;
_audit_update_record             
;
2019-05-09 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H44 P2 Ti, C6 D6'
_chemical_formula_sum            'C40 H44 D6 P2 Ti'
_chemical_formula_weight         646.67

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.0969(14)
_cell_length_b                   17.548(2)
_cell_length_c                   20.053(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.959(3)
_cell_angle_gamma                90
_cell_volume                     3544.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      30.45

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.186
_exptl_absorpt_coefficient_mu    0.358
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            102555
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.544
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9437
_reflns_number_gt                7954
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 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 > 2σ(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. The C6D6 solvent molecule was
 found to be disordered and was split in two parts. The occupancy of the parts 
 was allowed to refine freely. The geometry of both orientations was
 fixed using the AFIX 66 instruction.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+1.5332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9437
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.72455(3) 0.33654(2) 0.78166(2) 0.02294(8) Uani 1 1 d . . . . .
P2 P 0.54730(3) 0.26674(2) 0.78257(2) 0.02179(7) Uani 1 1 d . . . . .
Ti1 Ti 0.51612(2) 0.40440(2) 0.81425(2) 0.02260(6) Uani 1 1 d . . . . .
C1 C 0.57731(15) 0.48457(9) 0.72649(7) 0.0339(3) Uani 1 1 d . . . . .
H1 H 0.6679 0.4944 0.7197 0.041 Uiso 1 1 calc R U . . .
C2 C 0.49947(16) 0.42607(8) 0.69653(7) 0.0340(3) Uani 1 1 d . . . . .
H2 H 0.5285 0.3890 0.6662 0.041 Uiso 1 1 calc R U . . .
C3 C 0.37183(16) 0.43176(9) 0.71895(8) 0.0376(3) Uani 1 1 d . . . . .
H3 H 0.2990 0.3993 0.7064 0.045 Uiso 1 1 calc R U . . .
C4 C 0.36990(16) 0.49355(9) 0.76307(8) 0.0368(3) Uani 1 1 d . . . . .
H4 H 0.2955 0.5105 0.7855 0.044 Uiso 1 1 calc R U . . .
C5 C 0.49773(16) 0.52615(8) 0.76831(8) 0.0349(3) Uani 1 1 d . . . . .
H5 H 0.5252 0.5686 0.7953 0.042 Uiso 1 1 calc R U . . .
C6 C 0.37686(16) 0.41441(13) 0.90212(8) 0.0476(4) Uani 1 1 d . . . . .
H6 H 0.2854 0.4250 0.8920 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4344(2) 0.34234(10) 0.90783(8) 0.0477(5) Uani 1 1 d . . . . .
H7 H 0.3888 0.2951 0.9031 0.057 Uiso 1 1 calc R U . . .
C8 C 0.56880(19) 0.35157(12) 0.92152(7) 0.0475(4) Uani 1 1 d . . . . .
H8 H 0.6322 0.3117 0.9270 0.057 Uiso 1 1 calc R U . . .
C9 C 0.59586(17) 0.42852(13) 0.92588(7) 0.0491(5) Uani 1 1 d . . . . .
H9 H 0.6810 0.4505 0.9354 0.059 Uiso 1 1 calc R U . . .
C10 C 0.4779(2) 0.46845(10) 0.91402(8) 0.0481(4) Uani 1 1 d . . . . .
H10 H 0.4676 0.5223 0.9140 0.058 Uiso 1 1 calc R U . . .
C11 C 0.83940(12) 0.31007(8) 0.85414(6) 0.0241(2) Uani 1 1 d . . . . .
C12 C 0.91588(13) 0.37136(8) 0.88305(7) 0.0283(3) Uani 1 1 d . . . . .
C13 C 1.00905(15) 0.35717(9) 0.93583(8) 0.0374(3) Uani 1 1 d . . . . .
H13 H 1.0589 0.3984 0.9554 0.045 Uiso 1 1 calc R U . . .
C14 C 1.03066(18) 0.28457(10) 0.96037(9) 0.0443(4) Uani 1 1 d . . . . .
H14 H 1.0935 0.2760 0.9971 0.053 Uiso 1 1 calc R U . . .
C15 C 0.96038(16) 0.22459(9) 0.93122(8) 0.0381(3) Uani 1 1 d . . . . .
H15 H 0.9762 0.1746 0.9481 0.046 Uiso 1 1 calc R U . . .
C16 C 0.86651(13) 0.23526(8) 0.87757(7) 0.0272(3) Uani 1 1 d . . . . .
C17 C 0.90348(14) 0.45197(8) 0.85549(8) 0.0344(3) Uani 1 1 d . . . . .
H17 H 0.8084 0.4599 0.8395 0.041 Uiso 1 1 calc R U . . .
C18 C 0.98658(18) 0.46088(11) 0.79486(11) 0.0522(5) Uani 1 1 d . . . . .
H18A H 1.0800 0.4503 0.8082 0.078 Uiso 1 1 calc R U . . .
H18B H 0.9780 0.5131 0.7778 0.078 Uiso 1 1 calc R U . . .
H18C H 0.9549 0.4250 0.7599 0.078 Uiso 1 1 calc R U . . .
C19 C 0.9400(2) 0.51408(10) 0.90690(11) 0.0549(5) Uani 1 1 d . . . . .
H19A H 0.8910 0.5058 0.9468 0.082 Uiso 1 1 calc R U . . .
H19B H 0.9167 0.5641 0.8877 0.082 Uiso 1 1 calc R U . . .
H19C H 1.0355 0.5122 0.9192 0.082 Uiso 1 1 calc R U . . .
C20 C 0.80141(13) 0.16346(8) 0.84793(7) 0.0278(3) Uani 1 1 d . . . . .
H20 H 0.7485 0.1784 0.8060 0.033 Uiso 1 1 calc R U . . .
C21 C 0.70568(16) 0.12837(9) 0.89499(9) 0.0396(3) Uani 1 1 d . . . . .
H21A H 0.7539 0.1157 0.9377 0.059 Uiso 1 1 calc R U . . .
H21B H 0.6667 0.0819 0.8748 0.059 Uiso 1 1 calc R U . . .
H21C H 0.6349 0.1649 0.9027 0.059 Uiso 1 1 calc R U . . .
C22 C 0.90438(16) 0.10464(9) 0.82916(9) 0.0409(4) Uani 1 1 d . . . . .
H22A H 0.9612 0.1269 0.7966 0.061 Uiso 1 1 calc R U . . .
H22B H 0.8589 0.0598 0.8096 0.061 Uiso 1 1 calc R U . . .
H22C H 0.9590 0.0895 0.8693 0.061 Uiso 1 1 calc R U . . .
C23 C 0.48194(12) 0.23896(7) 0.69761(6) 0.0221(2) Uani 1 1 d . . . . .
C24 C 0.34188(13) 0.22638(8) 0.69188(7) 0.0266(3) Uani 1 1 d . . . . .
C25 C 0.28329(15) 0.19442(9) 0.63375(8) 0.0361(3) Uani 1 1 d . . . . .
H25 H 0.1900 0.1864 0.6301 0.043 Uiso 1 1 calc R U . . .
C26 C 0.35684(17) 0.17395(10) 0.58112(8) 0.0407(4) Uani 1 1 d . . . . .
H26 H 0.3150 0.1517 0.5419 0.049 Uiso 1 1 calc R U . . .
C27 C 0.49187(15) 0.18626(9) 0.58624(7) 0.0340(3) Uani 1 1 d . . . . .
H27 H 0.5422 0.1728 0.5497 0.041 Uiso 1 1 calc R U . . .
C28 C 0.55732(13) 0.21778(7) 0.64337(6) 0.0250(2) Uani 1 1 d . . . . .
C29 C 0.25423(13) 0.24198(8) 0.74935(8) 0.0312(3) Uani 1 1 d . . . . .
H29 H 0.2955 0.2851 0.7760 0.037 Uiso 1 1 calc R U . . .
C30 C 0.25330(17) 0.17267(10) 0.79569(9) 0.0417(4) Uani 1 1 d . . . . .
H30A H 0.2140 0.1291 0.7710 0.063 Uiso 1 1 calc R U . . .
H30B H 0.2008 0.1843 0.8337 0.063 Uiso 1 1 calc R U . . .
H30C H 0.3445 0.1603 0.8120 0.063 Uiso 1 1 calc R U . . .
C31 C 0.11193(16) 0.26564(11) 0.72738(10) 0.0459(4) Uani 1 1 d . . . . .
H31A H 0.1138 0.3078 0.6954 0.069 Uiso 1 1 calc R U . . .
H31B H 0.0663 0.2820 0.7665 0.069 Uiso 1 1 calc R U . . .
H31C H 0.0647 0.2222 0.7062 0.069 Uiso 1 1 calc R U . . .
C32 C 0.70724(14) 0.22628(8) 0.64281(7) 0.0307(3) Uani 1 1 d . . . . .
H32 H 0.7420 0.2394 0.6893 0.037 Uiso 1 1 calc R U . . .
C33 C 0.7452(2) 0.29046(12) 0.59758(13) 0.0635(6) Uani 1 1 d . . . . .
H33A H 0.7125 0.2792 0.5515 0.095 Uiso 1 1 calc R U . . .
H33B H 0.8421 0.2956 0.5999 0.095 Uiso 1 1 calc R U . . .
H33C H 0.7056 0.3382 0.6120 0.095 Uiso 1 1 calc R U . . .
C34 C 0.77607(18) 0.15328(10) 0.62291(11) 0.0490(4) Uani 1 1 d . . . . .
H34A H 0.7485 0.1408 0.5764 0.074 Uiso 1 1 calc R U . . .
H34B H 0.7514 0.1115 0.6520 0.074 Uiso 1 1 calc R U . . .
H34C H 0.8725 0.1606 0.6275 0.074 Uiso 1 1 calc R U . . .
C35A C 0.2807(7) 0.37463(19) 0.53902(19) 0.0641(15) Uani 0.625(12) 1 d G . P A
1
D35A H 0.2844 0.3383 0.5742 0.077 Uiso 0.625(12) 1 calc R U P A 1
C36A C 0.3782(7) 0.3751(4) 0.4933(2) 0.0792(18) Uani 0.625(12) 1 d G . P A 1
D36A H 0.4485 0.3391 0.4973 0.095 Uiso 0.625(12) 1 calc R U P A 1
C37A C 0.3727(4) 0.4282(4) 0.4418(2) 0.0835(19) Uani 0.625(12) 1 d G . P A 1
D37A H 0.4393 0.4285 0.4106 0.100 Uiso 0.625(12) 1 calc R U P A 1
C38A C 0.2697(4) 0.4809(2) 0.4360(2) 0.0587(17) Uani 0.625(12) 1 d G . P A 1
D38A H 0.2660 0.5172 0.4008 0.070 Uiso 0.625(12) 1 calc R U P A 1
C39A C 0.1722(4) 0.4804(2) 0.4816(3) 0.0554(12) Uani 0.625(12) 1 d G . P A 1
H39A H 0.1019 0.5165 0.4777 0.067 Uiso 0.625(12) 1 calc R U P A 1
C40A C 0.1777(4) 0.4273(3) 0.5332(2) 0.0670(15) Uani 0.625(12) 1 d G . P A 1
D40A H 0.1111 0.4270 0.5644 0.080 Uiso 0.625(12) 1 calc R U P A 1
C35B C 0.2031(8) 0.3972(7) 0.5305(4) 0.073(3) Uani 0.375(12) 1 d G . P A 2
D35B H 0.1392 0.3736 0.5563 0.088 Uiso 0.375(12) 1 calc R U P A 2
C36B C 0.1636(6) 0.4524(7) 0.4836(5) 0.083(3) Uani 0.375(12) 1 d G . P A 2
D36B H 0.0728 0.4666 0.4774 0.100 Uiso 0.375(12) 1 calc R U P A 2
C37B C 0.2570(9) 0.4870(3) 0.4457(4) 0.076(4) Uani 0.375(12) 1 d G . P A 2
D37B H 0.2301 0.5247 0.4137 0.091 Uiso 0.375(12) 1 calc R U P A 2
C38B C 0.3899(8) 0.4662(6) 0.4548(4) 0.096(4) Uani 0.375(12) 1 d G . P A 2
D38B H 0.4538 0.4898 0.4289 0.116 Uiso 0.375(12) 1 calc R U P A 2
C39B C 0.4294(8) 0.4110(7) 0.5017(4) 0.078(3) Uani 0.375(12) 1 d G . P A 2
D39B H 0.5202 0.3968 0.5079 0.094 Uiso 0.375(12) 1 calc R U P A 2
C40B C 0.3360(11) 0.3764(3) 0.5395(3) 0.059(2) Uani 0.375(12) 1 d G . P A 2
D40B H 0.3629 0.3386 0.5716 0.070 Uiso 0.375(12) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C11 1.8548(13) . ?
P1 P2 2.1699(5) . ?
P1 Ti1 2.5425(5) . ?
P2 C23 1.8495(13) . ?
P2 Ti1 2.5230(5) . ?
Ti1 C5 2.3289(15) . ?
Ti1 C6 2.3356(15) . ?
Ti1 C4 2.3390(15) . ?
Ti1 C10 2.3499(15) . ?
Ti1 C9 2.3642(15) . ?
Ti1 C7 2.3667(15) . ?
Ti1 C1 2.3681(14) . ?
Ti1 C8 2.3688(16) . ?
Ti1 C3 2.3708(15) . ?
Ti1 C2 2.3855(14) . ?
C1 C2 1.403(2) . ?
C1 C5 1.405(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.393(3) . ?
C6 C10 1.401(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.375(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.4147(19) . ?
C11 C12 1.4238(18) . ?
C12 C13 1.389(2) . ?
C12 C17 1.521(2) . ?
C13 C14 1.378(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(2) . ?
C15 H15 0.9500 . ?
C16 C20 1.5228(18) . ?
C17 C19 1.528(2) . ?
C17 C18 1.532(2) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.526(2) . ?
C20 C22 1.530(2) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.4195(17) . ?
C23 C24 1.4281(18) . ?
C24 C25 1.3884(19) . ?
C24 C29 1.5255(19) . ?
C25 C26 1.379(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.3966(19) . ?
C27 H27 0.9500 . ?
C28 C32 1.5219(19) . ?
C29 C31 1.531(2) . ?
C29 C30 1.531(2) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.512(2) . ?
C32 C34 1.524(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35A C36A 1.3900 . ?
C35A C40A 1.3900 . ?
C35A D35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A D36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A D37A 0.9500 . ?
C38A C39A 1.3900 . ?
C38A D38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A D40A 0.9500 . ?
C35B C36B 1.3900 . ?
C35B C40B 1.3900 . ?
C35B D35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B D36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B D37B 0.9500 . ?
C38B C39B 1.3900 . ?
C38B D38B 0.9500 . ?
C39B C40B 1.3900 . ?
C39B D39B 0.9500 . ?
C40B D40B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 P1 P2 108.88(4) . . ?
C11 P1 Ti1 113.56(4) . . ?
P2 P1 Ti1 64.174(16) . . ?
C23 P2 P1 112.53(4) . . ?
C23 P2 Ti1 116.20(4) . . ?
P1 P2 Ti1 65.100(15) . . ?
C5 Ti1 C6 101.17(7) . . ?
C5 Ti1 C4 35.14(6) . . ?
C6 Ti1 C4 83.46(6) . . ?
C5 Ti1 C10 83.38(6) . . ?
C6 Ti1 C10 34.79(7) . . ?
C4 Ti1 C10 85.29(6) . . ?
C5 Ti1 C9 102.88(7) . . ?
C6 Ti1 C9 57.02(6) . . ?
C4 Ti1 C9 117.33(7) . . ?
C10 Ti1 C9 34.26(7) . . ?
C5 Ti1 C7 135.49(6) . . ?
C6 Ti1 C7 34.46(7) . . ?
C4 Ti1 C7 114.31(7) . . ?
C10 Ti1 C7 57.20(6) . . ?
C9 Ti1 C7 56.37(6) . . ?
C5 Ti1 C1 34.80(5) . . ?
C6 Ti1 C1 135.85(7) . . ?
C4 Ti1 C1 57.71(5) . . ?
C10 Ti1 C1 114.53(6) . . ?
C9 Ti1 C1 120.53(6) . . ?
C7 Ti1 C1 170.28(6) . . ?
C5 Ti1 C8 136.47(6) . . ?
C6 Ti1 C8 56.87(6) . . ?
C4 Ti1 C8 139.07(6) . . ?
C10 Ti1 C8 56.90(6) . . ?
C9 Ti1 C8 33.89(7) . . ?
C7 Ti1 C8 33.76(7) . . ?
C1 Ti1 C8 148.60(7) . . ?
C5 Ti1 C3 57.83(5) . . ?
C6 Ti1 C3 102.97(6) . . ?
C4 Ti1 C3 34.58(6) . . ?
C10 Ti1 C3 117.48(7) . . ?
C9 Ti1 C3 151.30(7) . . ?
C7 Ti1 C3 120.26(7) . . ?
C1 Ti1 C3 57.18(6) . . ?
C8 Ti1 C3 153.92(7) . . ?
C5 Ti1 C2 57.60(5) . . ?
C6 Ti1 C2 136.86(6) . . ?
C4 Ti1 C2 57.31(5) . . ?
C10 Ti1 C2 139.62(6) . . ?
C9 Ti1 C2 154.77(6) . . ?
C7 Ti1 C2 148.58(6) . . ?
C1 Ti1 C2 34.32(5) . . ?
C8 Ti1 C2 163.14(6) . . ?
C3 Ti1 C2 34.17(6) . . ?
C5 Ti1 P2 141.87(4) . . ?
C6 Ti1 P2 110.73(6) . . ?
C4 Ti1 P2 128.01(4) . . ?
C10 Ti1 P2 134.67(5) . . ?
C9 Ti1 P2 111.69(6) . . ?
C7 Ti1 P2 79.36(5) . . ?
C1 Ti1 P2 109.77(4) . . ?
C8 Ti1 P2 80.20(5) . . ?
C3 Ti1 P2 94.09(4) . . ?
C2 Ti1 P2 84.54(4) . . ?
C5 Ti1 P1 111.89(4) . . ?
C6 Ti1 P1 141.38(5) . . ?
C4 Ti1 P1 135.16(4) . . ?
C10 Ti1 P1 129.09(5) . . ?
C9 Ti1 P1 95.36(5) . . ?
C7 Ti1 P1 109.16(5) . . ?
C1 Ti1 P1 79.88(4) . . ?
C8 Ti1 P1 84.96(4) . . ?
C3 Ti1 P1 111.17(4) . . ?
C2 Ti1 P1 79.83(4) . . ?
P2 Ti1 P1 50.725(12) . . ?
C2 C1 C5 108.00(14) . . ?
C2 C1 Ti1 73.52(8) . . ?
C5 C1 Ti1 71.07(8) . . ?
C2 C1 H1 126.0 . . ?
C5 C1 H1 126.0 . . ?
Ti1 C1 H1 121.2 . . ?
C3 C2 C1 108.17(13) . . ?
C3 C2 Ti1 72.34(8) . . ?
C1 C2 Ti1 72.16(8) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Ti1 C2 H2 121.3 . . ?
C2 C3 C4 108.18(14) . . ?
C2 C3 Ti1 73.49(8) . . ?
C4 C3 Ti1 71.47(8) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Ti1 C3 H3 120.9 . . ?
C3 C4 C5 107.99(14) . . ?
C3 C4 Ti1 73.95(9) . . ?
C5 C4 Ti1 72.04(8) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Ti1 C4 H4 119.8 . . ?
C1 C5 C4 107.65(14) . . ?
C1 C5 Ti1 74.13(8) . . ?
C4 C5 Ti1 72.82(8) . . ?
C1 C5 H5 126.2 . . ?
C4 C5 H5 126.2 . . ?
Ti1 C5 H5 118.8 . . ?
C7 C6 C10 107.81(16) . . ?
C7 C6 Ti1 73.99(9) . . ?
C10 C6 Ti1 73.16(9) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Ti1 C6 H6 118.7 . . ?
C8 C7 C6 108.05(16) . . ?
C8 C7 Ti1 73.21(9) . . ?
C6 C7 Ti1 71.55(9) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Ti1 C7 H7 121.0 . . ?
C7 C8 C9 108.44(16) . . ?
C7 C8 Ti1 73.04(9) . . ?
C9 C8 Ti1 72.88(9) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Ti1 C8 H8 120.1 . . ?
C8 C9 C10 108.62(16) . . ?
C8 C9 Ti1 73.24(9) . . ?
C10 C9 Ti1 72.31(9) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Ti1 C9 H9 120.5 . . ?
C9 C10 C6 107.06(17) . . ?
C9 C10 Ti1 73.43(9) . . ?
C6 C10 Ti1 72.05(9) . . ?
C9 C10 H10 126.5 . . ?
C6 C10 H10 126.5 . . ?
Ti1 C10 H10 119.9 . . ?
C16 C11 C12 118.60(12) . . ?
C16 C11 P1 126.07(10) . . ?
C12 C11 P1 114.96(10) . . ?
C13 C12 C11 119.64(13) . . ?
C13 C12 C17 118.56(13) . . ?
C11 C12 C17 121.73(12) . . ?
C14 C13 C12 121.34(14) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 119.41(14) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.81(15) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C11 119.06(13) . . ?
C15 C16 C20 116.20(12) . . ?
C11 C16 C20 124.74(12) . . ?
C12 C17 C19 114.10(14) . . ?
C12 C17 C18 110.33(13) . . ?
C19 C17 C18 110.06(15) . . ?
C12 C17 H17 107.4 . . ?
C19 C17 H17 107.4 . . ?
C18 C17 H17 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C21 111.54(12) . . ?
C16 C20 C22 111.82(12) . . ?
C21 C20 C22 110.48(13) . . ?
C16 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 118.57(11) . . ?
C28 C23 P2 126.79(10) . . ?
C24 C23 P2 113.78(9) . . ?
C25 C24 C23 119.48(12) . . ?
C25 C24 C29 118.10(12) . . ?
C23 C24 C29 122.30(12) . . ?
C26 C25 C24 121.79(14) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C27 C26 C25 118.99(13) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 122.22(13) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C23 118.94(12) . . ?
C27 C28 C32 116.57(12) . . ?
C23 C28 C32 124.48(12) . . ?
C24 C29 C31 114.41(13) . . ?
C24 C29 C30 110.13(12) . . ?
C31 C29 C30 110.19(13) . . ?
C24 C29 H29 107.3 . . ?
C31 C29 H29 107.3 . . ?
C30 C29 H29 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C28 111.76(14) . . ?
C33 C32 C34 109.27(14) . . ?
C28 C32 C34 113.04(13) . . ?
C33 C32 H32 107.5 . . ?
C28 C32 H32 107.5 . . ?
C34 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36A C35A C40A 120.0 . . ?
C36A C35A D35A 120.0 . . ?
C40A C35A D35A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A D36A 120.0 . . ?
C35A C36A D36A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A D37A 120.0 . . ?
C36A C37A D37A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A D38A 120.0 . . ?
C37A C38A D38A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A C35A 120.0 . . ?
C39A C40A D40A 120.0 . . ?
C35A C40A D40A 120.0 . . ?
C36B C35B C40B 120.0 . . ?
C36B C35B D35B 120.0 . . ?
C40B C35B D35B 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C35B C36B D36B 120.0 . . ?
C37B C36B D36B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C36B C37B D37B 120.0 . . ?
C38B C37B D37B 120.0 . . ?
C39B C38B C37B 120.0 . . ?
C39B C38B D38B 120.0 . . ?
C37B C38B D38B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B D39B 120.0 . . ?
C40B C39B D39B 120.0 . . ?
C39B C40B C35B 120.0 . . ?
C39B C40B D40B 120.0 . . ?
C35B C40B D40B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.69(16) . . . . ?
Ti1 C1 C2 C3 63.83(10) . . . . ?
C5 C1 C2 Ti1 -63.14(10) . . . . ?
C1 C2 C3 C4 -0.22(16) . . . . ?
Ti1 C2 C3 C4 63.49(10) . . . . ?
C1 C2 C3 Ti1 -63.72(10) . . . . ?
C2 C3 C4 C5 -0.33(17) . . . . ?
Ti1 C3 C4 C5 64.48(10) . . . . ?
C2 C3 C4 Ti1 -64.81(10) . . . . ?
C2 C1 C5 C4 -0.89(16) . . . . ?
Ti1 C1 C5 C4 -65.62(10) . . . . ?
C2 C1 C5 Ti1 64.73(10) . . . . ?
C3 C4 C5 C1 0.76(17) . . . . ?
Ti1 C4 C5 C1 66.50(10) . . . . ?
C3 C4 C5 Ti1 -65.74(11) . . . . ?
C10 C6 C7 C8 -1.29(17) . . . . ?
Ti1 C6 C7 C8 64.59(11) . . . . ?
C10 C6 C7 Ti1 -65.88(11) . . . . ?
C6 C7 C8 C9 1.26(17) . . . . ?
Ti1 C7 C8 C9 64.77(11) . . . . ?
C6 C7 C8 Ti1 -63.51(11) . . . . ?
C7 C8 C9 C10 -0.75(18) . . . . ?
Ti1 C8 C9 C10 64.12(11) . . . . ?
C7 C8 C9 Ti1 -64.87(11) . . . . ?
C8 C9 C10 C6 -0.05(18) . . . . ?
Ti1 C9 C10 C6 64.68(11) . . . . ?
C8 C9 C10 Ti1 -64.73(11) . . . . ?
C7 C6 C10 C9 0.82(18) . . . . ?
Ti1 C6 C10 C9 -65.61(11) . . . . ?
C7 C6 C10 Ti1 66.43(11) . . . . ?
P2 P1 C11 C16 41.11(12) . . . . ?
Ti1 P1 C11 C16 110.43(11) . . . . ?
P2 P1 C11 C12 -145.97(9) . . . . ?
Ti1 P1 C11 C12 -76.65(10) . . . . ?
C16 C11 C12 C13 -3.8(2) . . . . ?
P1 C11 C12 C13 -177.30(11) . . . . ?
C16 C11 C12 C17 173.09(13) . . . . ?
P1 C11 C12 C17 -0.40(17) . . . . ?
C11 C12 C13 C14 1.0(2) . . . . ?
C17 C12 C13 C14 -176.05(16) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C11 -2.4(2) . . . . ?
C14 C15 C16 C20 176.94(16) . . . . ?
C12 C11 C16 C15 4.5(2) . . . . ?
P1 C11 C16 C15 177.18(12) . . . . ?
C12 C11 C16 C20 -174.77(13) . . . . ?
P1 C11 C16 C20 -2.1(2) . . . . ?
C13 C12 C17 C19 -29.1(2) . . . . ?
C11 C12 C17 C19 153.96(14) . . . . ?
C13 C12 C17 C18 95.41(17) . . . . ?
C11 C12 C17 C18 -81.53(17) . . . . ?
C15 C16 C20 C21 71.31(17) . . . . ?
C11 C16 C20 C21 -109.42(15) . . . . ?
C15 C16 C20 C22 -52.98(18) . . . . ?
C11 C16 C20 C22 126.30(15) . . . . ?
P1 P2 C23 C28 39.09(12) . . . . ?
Ti1 P2 C23 C28 111.39(11) . . . . ?
P1 P2 C23 C24 -151.80(8) . . . . ?
Ti1 P2 C23 C24 -79.49(10) . . . . ?
C28 C23 C24 C25 -0.37(19) . . . . ?
P2 C23 C24 C25 -170.46(11) . . . . ?
C28 C23 C24 C29 175.52(12) . . . . ?
P2 C23 C24 C29 5.44(16) . . . . ?
C23 C24 C25 C26 0.3(2) . . . . ?
C29 C24 C25 C26 -175.73(15) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C25 C26 C27 C28 1.0(3) . . . . ?
C26 C27 C28 C23 -1.0(2) . . . . ?
C26 C27 C28 C32 178.48(14) . . . . ?
C24 C23 C28 C27 0.69(19) . . . . ?
P2 C23 C28 C27 169.34(11) . . . . ?
C24 C23 C28 C32 -178.75(12) . . . . ?
P2 C23 C28 C32 -10.10(19) . . . . ?
C25 C24 C29 C31 -34.30(19) . . . . ?
C23 C24 C29 C31 149.75(14) . . . . ?
C25 C24 C29 C30 90.45(16) . . . . ?
C23 C24 C29 C30 -85.50(16) . . . . ?
C27 C28 C32 C33 73.36(18) . . . . ?
C23 C28 C32 C33 -107.18(17) . . . . ?
C27 C28 C32 C34 -50.41(18) . . . . ?
C23 C28 C32 C34 129.04(15) . . . . ?
C40A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C35A 0.0 . . . . ?
C36A C35A C40A C39A 0.0 . . . . ?
C40B C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B C38B 0.0 . . . . ?
C36B C37B C38B C39B 0.0 . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C39B C40B C35B 0.0 . . . . ?
C36B C35B C40B C39B 0.0 . . . . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.047

