# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_za33
_database_code_depnum_ccdc_archive 'CCDC 1818921'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_date             2017-04-24T22:58:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C42 H64 Cl N2 P2 Si Ti'
_chemical_formula_weight         770.33

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5863(8)
_cell_length_b                   20.8521(16)
_cell_length_c                   19.6293(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.244(6)
_cell_angle_gamma                90
_cell_volume                     4315.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3323
_cell_measurement_theta_min      4.58
_cell_measurement_theta_max      66.35

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             1652
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.433
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.397
_shelx_estimated_absorpt_T_max   0.704

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Cu, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_number            25497
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.099
_diffrn_reflns_theta_max         65.996
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.958
_reflns_Friedel_coverage         0
_reflns_number_total             7206
_reflns_number_gt                5415
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
        X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        'STOE X-Area'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
        for outlier rejection, version 1.77, Darmstadt 2016
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0764P)²+11.7116P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7206
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1719
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.097

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.87496(7) 0.25498(3) 0.10144(3) 0.01845(19) Uani 1 1 d . . . . .
Cl1 Cl 1.08204(10) 0.25198(5) 0.14791(5) 0.0308(3) Uani 1 1 d . . . . .
P1 P 0.81120(11) 0.29641(5) -0.01326(5) 0.0256(3) Uani 1 1 d . . . . .
P2 P 0.89710(10) 0.20514(5) -0.01802(5) 0.0227(2) Uani 1 1 d . . . . .
Si1 Si 0.70899(12) 0.34418(6) -0.10561(6) 0.0290(3) Uani 1 1 d . . . . .
N1 N 0.7968(3) 0.32879(15) 0.15451(15) 0.0201(7) Uani 1 1 d . . . . .
N2 N 0.7850(3) 0.18940(15) 0.16005(16) 0.0207(7) Uani 1 1 d . . . . .
C1 C 0.7603(4) 0.39179(18) 0.12798(19) 0.0235(9) Uani 1 1 d . . . . .
C2 C 0.6299(4) 0.4043(2) 0.1134(2) 0.0295(10) Uani 1 1 d . . . . .
C3 C 0.5934(5) 0.4660(2) 0.0907(2) 0.0358(11) Uani 1 1 d . . . . .
H3 H 0.5058 0.4755 0.0809 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6820(5) 0.5127(2) 0.0826(2) 0.0398(12) Uani 1 1 d . . . . .
H4 H 0.6554 0.5543 0.0678 0.048 Uiso 1 1 calc R U . . .
C5 C 0.8098(5) 0.4994(2) 0.0959(2) 0.0368(12) Uani 1 1 d . . . . .
H5 H 0.87 0.532 0.089 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8526(4) 0.43913(19) 0.1193(2) 0.0273(9) Uani 1 1 d . . . . .
C7 C 0.5277(4) 0.3540(2) 0.1217(2) 0.0329(10) Uani 1 1 d . . . . .
H7 H 0.5708 0.3125 0.1345 0.04 Uiso 1 1 calc R U . . .
C8 C 0.4441(5) 0.3719(3) 0.1783(3) 0.0493(14) Uani 1 1 d . . . . .
H8A H 0.3796 0.3387 0.1819 0.074 Uiso 1 1 calc R U . . .
H8B H 0.4024 0.4131 0.1673 0.074 Uiso 1 1 calc R U . . .
H8C H 0.4966 0.3755 0.2219 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4440(5) 0.3437(3) 0.0551(3) 0.0514(14) Uani 1 1 d . . . . .
H9A H 0.3791 0.3115 0.0623 0.077 Uiso 1 1 calc R U . . .
H9B H 0.4962 0.3288 0.0196 0.077 Uiso 1 1 calc R U . . .
H9C H 0.4029 0.3842 0.0408 0.077 Uiso 1 1 calc R U . . .
C10 C 0.9935(4) 0.4274(2) 0.1355(2) 0.0328(10) Uani 1 1 d . . . . .
H10 H 1.0041 0.3854 0.1598 0.039 Uiso 1 1 calc R U . . .
C11 C 1.0556(5) 0.4793(2) 0.1826(2) 0.0429(12) Uani 1 1 d . . . . .
H11A H 1.1463 0.4702 0.1918 0.064 Uiso 1 1 calc R U . . .
H11B H 1.0158 0.4797 0.2257 0.064 Uiso 1 1 calc R U . . .
H11C H 1.0443 0.5213 0.1603 0.064 Uiso 1 1 calc R U . . .
C12 C 1.0605(5) 0.4228(2) 0.0699(3) 0.0405(12) Uani 1 1 d . . . . .
H12A H 1.1512 0.4149 0.0816 0.061 Uiso 1 1 calc R U . . .
H12B H 1.0494 0.4631 0.0444 0.061 Uiso 1 1 calc R U . . .
H12C H 1.024 0.3874 0.0417 0.061 Uiso 1 1 calc R U . . .
C13 C 0.7495(4) 0.12534(18) 0.13610(19) 0.0225(9) Uani 1 1 d . . . . .
C14 C 0.6290(4) 0.11599(19) 0.1008(2) 0.0251(9) Uani 1 1 d . . . . .
C15 C 0.5936(5) 0.0535(2) 0.0820(2) 0.0318(10) Uani 1 1 d . . . . .
H15 H 0.5123 0.0461 0.0586 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6743(5) 0.0023(2) 0.0966(2) 0.0328(10) Uani 1 1 d . . . . .
H16 H 0.6478 -0.04 0.0843 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7937(5) 0.0128(2) 0.1293(2) 0.0305(10) Uani 1 1 d . . . . .
H17 H 0.8496 -0.0225 0.1378 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8342(4) 0.07430(19) 0.1501(2) 0.0258(9) Uani 1 1 d . . . . .
C19 C 0.5352(4) 0.1706(2) 0.0844(2) 0.0307(10) Uani 1 1 d . . . . .
H19 H 0.5843 0.2117 0.0881 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4717(5) 0.1664(3) 0.0116(3) 0.0469(13) Uani 1 1 d . . . . .
H20A H 0.5369 0.1655 -0.0208 0.07 Uiso 1 1 calc R U . . .
H20B H 0.4169 0.2039 0.0022 0.07 Uiso 1 1 calc R U . . .
H20C H 0.4207 0.1272 0.0066 0.07 Uiso 1 1 calc R U . . .
C21 C 0.4383(5) 0.1734(3) 0.1360(3) 0.0579(16) Uani 1 1 d . . . . .
H21A H 0.3791 0.2087 0.1244 0.087 Uiso 1 1 calc R U . . .
H21B H 0.4813 0.1804 0.1817 0.087 Uiso 1 1 calc R U . . .
H21C H 0.3915 0.1328 0.1354 0.087 Uiso 1 1 calc R U . . .
C22 C 0.9678(4) 0.0828(2) 0.1846(2) 0.0287(10) Uani 1 1 d . . . . .
H22 H 0.9732 0.1262 0.2064 0.034 Uiso 1 1 calc R U . . .
C23 C 1.0627(5) 0.0805(2) 0.1311(2) 0.0400(12) Uani 1 1 d . . . . .
H23A H 1.1487 0.0861 0.1534 0.06 Uiso 1 1 calc R U . . .
H23B H 1.044 0.115 0.0977 0.06 Uiso 1 1 calc R U . . .
H23C H 1.0566 0.039 0.1076 0.06 Uiso 1 1 calc R U . . .
C24 C 1.0009(5) 0.0328(2) 0.2405(3) 0.0443(12) Uani 1 1 d . . . . .
H24A H 1.0872 0.0404 0.2615 0.066 Uiso 1 1 calc R U . . .
H24B H 0.9958 -0.0103 0.2204 0.066 Uiso 1 1 calc R U . . .
H24C H 0.9408 0.0361 0.2755 0.066 Uiso 1 1 calc R U . . .
C25 C 0.7942(4) 0.38024(19) 0.2677(2) 0.0288(10) Uani 1 1 d . . . . .
H25A H 0.7972 0.4189 0.2396 0.043 Uiso 1 1 calc R U . . .
H25B H 0.8675 0.3796 0.302 0.043 Uiso 1 1 calc R U . . .
H25C H 0.7159 0.3802 0.2907 0.043 Uiso 1 1 calc R U . . .
C26 C 0.7972(4) 0.32190(18) 0.2229(2) 0.0210(8) Uani 1 1 d . . . . .
C27 C 0.7944(4) 0.26236(19) 0.2554(2) 0.0228(9) Uani 1 1 d . . . . .
C28 C 0.7717(4) 0.20153(18) 0.22639(19) 0.0216(8) Uani 1 1 d . . . . .
C29 C 0.7299(5) 0.1499(2) 0.2726(2) 0.0323(10) Uani 1 1 d . . . . .
H29A H 0.7181 0.1097 0.247 0.048 Uiso 1 1 calc R U . . .
H29B H 0.6497 0.1624 0.2901 0.048 Uiso 1 1 calc R U . . .
H29C H 0.7948 0.1438 0.311 0.048 Uiso 1 1 calc R U . . .
C30 C 0.5467(5) 0.3121(3) -0.1296(3) 0.0463(13) Uani 1 1 d . . . . .
H30A H 0.5528 0.2677 -0.1452 0.069 Uiso 1 1 calc R U . . .
H30B H 0.5046 0.3383 -0.1664 0.069 Uiso 1 1 calc R U . . .
H30C H 0.4974 0.3135 -0.0897 0.069 Uiso 1 1 calc R U . . .
C31 C 0.8007(5) 0.3409(2) -0.1827(2) 0.0442(13) Uani 1 1 d . . . . .
H31A H 0.8866 0.3574 -0.1708 0.066 Uiso 1 1 calc R U . . .
H31B H 0.7581 0.3672 -0.2193 0.066 Uiso 1 1 calc R U . . .
H31C H 0.8055 0.2964 -0.1984 0.066 Uiso 1 1 calc R U . . .
C32 C 0.6998(5) 0.4286(2) -0.0765(2) 0.0388(11) Uani 1 1 d . . . . .
H32A H 0.7856 0.4449 -0.064 0.058 Uiso 1 1 calc R U . . .
H32B H 0.6505 0.4306 -0.0367 0.058 Uiso 1 1 calc R U . . .
H32C H 0.6584 0.4548 -0.1135 0.058 Uiso 1 1 calc R U . . .
C33 C 0.7963(4) 0.1450(2) -0.0641(2) 0.0252(9) Uani 1 1 d . . . . .
C34 C 0.7963(4) 0.0826(2) -0.0395(2) 0.0285(10) Uani 1 1 d . . . . .
H34 H 0.8468 0.0717 0.0014 0.034 Uiso 1 1 calc R U . . .
C35 C 0.7227(4) 0.0361(2) -0.0746(2) 0.0339(10) Uani 1 1 d . . . . .
H35 H 0.7219 -0.0063 -0.0568 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6504(5) 0.0503(2) -0.1350(2) 0.0386(11) Uani 1 1 d . . . . .
H36 H 0.6009 0.018 -0.1589 0.046 Uiso 1 1 calc R U . . .
C37 C 0.6512(5) 0.1128(2) -0.1604(2) 0.0384(11) Uani 1 1 d . . . . .
H37 H 0.6022 0.1233 -0.2018 0.046 Uiso 1 1 calc R U . . .
C38 C 0.7230(4) 0.1593(2) -0.1252(2) 0.0339(10) Uani 1 1 d . . . . .
H38 H 0.7229 0.2018 -0.1428 0.041 Uiso 1 1 calc R U . . .
C39 C 1.0474(4) 0.2041(2) -0.0639(2) 0.0289(10) Uani 1 1 d . . . . .
C40 C 1.1227(5) 0.1444(2) -0.0402(3) 0.0430(12) Uani 1 1 d . . . . .
H40A H 1.073 0.106 -0.0532 0.064 Uiso 1 1 calc R U . . .
H40B H 1.141 0.1456 0.0097 0.064 Uiso 1 1 calc R U . . .
H40C H 1.2026 0.1434 -0.0618 0.064 Uiso 1 1 calc R U . . .
C41 C 1.1245(5) 0.2636(2) -0.0440(3) 0.0417(12) Uani 1 1 d . . . . .
H41A H 1.0761 0.3018 -0.0592 0.063 Uiso 1 1 calc R U . . .
H41B H 1.2042 0.2625 -0.0658 0.063 Uiso 1 1 calc R U . . .
H41C H 1.1431 0.2649 0.0058 0.063 Uiso 1 1 calc R U . . .
C42 C 1.0167(5) 0.2016(3) -0.1414(2) 0.0456(13) Uani 1 1 d . . . . .
H42A H 0.9669 0.163 -0.1536 0.068 Uiso 1 1 calc R U . . .
H42B H 1.0958 0.2005 -0.1637 0.068 Uiso 1 1 calc R U . . .
H42C H 0.9677 0.2396 -0.1566 0.068 Uiso 1 1 calc R U . . .
H27 H 0.795(4) 0.2641(19) 0.302(2) 0.017(10) Uiso 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
Ti1 N1 2.073(3) . ?
Ti1 N2 2.074(3) . ?
Ti1 Cl1 2.2969(13) . ?
Ti1 P1 2.4481(12) . ?
Ti1 P2 2.5950(12) . ?
P1 P2 2.1150(15) . ?
P1 Si1 2.2564(15) . ?
P2 C33 1.832(4) . ?
P2 C39 1.898(4) . ?
Si1 C32 1.856(5) . ?
Si1 C30 1.864(5) . ?
Si1 C31 1.873(5) . ?
N1 C26 1.350(5) . ?
N1 C1 1.452(5) . ?
N2 C28 1.347(5) . ?
N2 C13 1.454(5) . ?
C1 C2 1.407(6) . ?
C1 C6 1.411(6) . ?
C2 C3 1.404(6) . ?
C2 C7 1.526(6) . ?
C3 C4 1.372(7) . ?
C3 H3 0.95 . ?
C4 C5 1.382(7) . ?
C4 H4 0.95 . ?
C5 C6 1.400(6) . ?
C5 H5 0.95 . ?
C6 C10 1.516(6) . ?
C7 C9 1.525(7) . ?
C7 C8 1.529(7) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.528(6) . ?
C10 C11 1.532(6) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C18 1.403(6) . ?
C13 C14 1.410(6) . ?
C14 C15 1.396(6) . ?
C14 C19 1.526(6) . ?
C15 C16 1.382(6) . ?
C15 H15 0.95 . ?
C16 C17 1.382(6) . ?
C16 H16 0.95 . ?
C17 C18 1.401(6) . ?
C17 H17 0.95 . ?
C18 C22 1.522(6) . ?
C19 C21 1.508(6) . ?
C19 C20 1.525(6) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.519(6) . ?
C22 C24 1.532(6) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.503(5) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.398(6) . ?
C27 C28 1.402(5) . ?
C27 H27 0.91(4) . ?
C28 C29 1.501(5) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C34 1.387(6) . ?
C33 C38 1.400(6) . ?
C34 C35 1.387(6) . ?
C34 H34 0.95 . ?
C35 C36 1.385(7) . ?
C35 H35 0.95 . ?
C36 C37 1.394(7) . ?
C36 H36 0.95 . ?
C37 C38 1.378(6) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
C39 C41 1.516(6) . ?
C39 C40 1.527(6) . ?
C39 C42 1.527(6) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ti1 N2 89.22(12) . . ?
N1 Ti1 Cl1 103.35(10) . . ?
N2 Ti1 Cl1 103.40(10) . . ?
N1 Ti1 P1 96.37(9) . . ?
N2 Ti1 P1 129.86(10) . . ?
Cl1 Ti1 P1 123.21(5) . . ?
N1 Ti1 P2 145.56(9) . . ?
N2 Ti1 P2 108.73(9) . . ?
Cl1 Ti1 P2 100.73(4) . . ?
P1 Ti1 P2 49.49(4) . . ?
P2 P1 Si1 122.57(6) . . ?
P2 P1 Ti1 68.87(4) . . ?
Si1 P1 Ti1 165.10(6) . . ?
C33 P2 C39 103.51(19) . . ?
C33 P2 P1 113.87(14) . . ?
C39 P2 P1 114.45(14) . . ?
C33 P2 Ti1 128.60(13) . . ?
C39 P2 Ti1 125.59(14) . . ?
P1 P2 Ti1 61.64(4) . . ?
C32 Si1 C30 110.2(2) . . ?
C32 Si1 C31 109.2(2) . . ?
C30 Si1 C31 108.5(2) . . ?
C32 Si1 P1 101.91(16) . . ?
C30 Si1 P1 114.06(18) . . ?
C31 Si1 P1 112.78(18) . . ?
C26 N1 C1 115.4(3) . . ?
C26 N1 Ti1 117.1(2) . . ?
C1 N1 Ti1 126.6(2) . . ?
C28 N2 C13 116.0(3) . . ?
C28 N2 Ti1 120.4(3) . . ?
C13 N2 Ti1 123.0(2) . . ?
C2 C1 C6 121.5(4) . . ?
C2 C1 N1 117.7(4) . . ?
C6 C1 N1 120.8(4) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C7 119.1(4) . . ?
C1 C2 C7 122.8(4) . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 121.6(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 117.5(4) . . ?
C5 C6 C10 119.7(4) . . ?
C1 C6 C10 122.8(4) . . ?
C9 C7 C2 111.6(4) . . ?
C9 C7 C8 109.1(4) . . ?
C2 C7 C8 111.8(4) . . ?
C9 C7 H7 108.1 . . ?
C2 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
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 . . ?
C6 C10 C12 110.9(4) . . ?
C6 C10 C11 111.9(4) . . ?
C12 C10 C11 110.3(4) . . ?
C6 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
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 121.7(4) . . ?
C18 C13 N2 119.5(4) . . ?
C14 C13 N2 118.8(4) . . ?
C15 C14 C13 117.9(4) . . ?
C15 C14 C19 119.2(4) . . ?
C13 C14 C19 122.9(4) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.6(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 117.6(4) . . ?
C17 C18 C22 119.0(4) . . ?
C13 C18 C22 123.4(4) . . ?
C21 C19 C20 111.3(4) . . ?
C21 C19 C14 110.9(4) . . ?
C20 C19 C14 112.1(4) . . ?
C21 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C14 C19 H19 107.4 . . ?
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 . . ?
C23 C22 C18 109.5(4) . . ?
C23 C22 C24 110.6(4) . . ?
C18 C22 C24 112.4(4) . . ?
C23 C22 H22 108 . . ?
C18 C22 H22 108 . . ?
C24 C22 H22 108 . . ?
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 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 123.4(3) . . ?
N1 C26 C25 119.8(3) . . ?
C27 C26 C25 116.7(3) . . ?
C26 C27 C28 128.9(4) . . ?
C26 C27 H27 115(3) . . ?
C28 C27 H27 115(3) . . ?
N2 C28 C27 122.3(3) . . ?
N2 C28 C29 120.8(3) . . ?
C27 C28 C29 116.9(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 118.7(4) . . ?
C34 C33 P2 119.3(3) . . ?
C38 C33 P2 122.0(3) . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 120 . . ?
C33 C34 H34 120 . . ?
C36 C35 C34 121.1(4) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.0(4) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H37 120 . . ?
C36 C37 H37 120 . . ?
C37 C38 C33 121.1(4) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C41 C39 C40 109.5(4) . . ?
C41 C39 C42 110.2(4) . . ?
C40 C39 C42 109.5(4) . . ?
C41 C39 P2 108.9(3) . . ?
C40 C39 P2 107.6(3) . . ?
C42 C39 P2 111.2(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
C26 N1 C1 C2 -85.4(4) . . . . ?
Ti1 N1 C1 C2 105.3(4) . . . . ?
C26 N1 C1 C6 92.7(4) . . . . ?
Ti1 N1 C1 C6 -76.6(4) . . . . ?
C6 C1 C2 C3 -0.9(6) . . . . ?
N1 C1 C2 C3 177.1(3) . . . . ?
C6 C1 C2 C7 179.4(4) . . . . ?
N1 C1 C2 C7 -2.5(6) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C7 C2 C3 C4 -180.0(4) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C3 C4 C5 C6 -1.4(7) . . . . ?
C4 C5 C6 C1 0.9(6) . . . . ?
C4 C5 C6 C10 -178.0(4) . . . . ?
C2 C1 C6 C5 0.3(6) . . . . ?
N1 C1 C6 C5 -177.7(3) . . . . ?
C2 C1 C6 C10 179.1(4) . . . . ?
N1 C1 C6 C10 1.1(6) . . . . ?
C3 C2 C7 C9 56.9(5) . . . . ?
C1 C2 C7 C9 -123.4(4) . . . . ?
C3 C2 C7 C8 -65.6(5) . . . . ?
C1 C2 C7 C8 114.1(5) . . . . ?
C5 C6 C10 C12 -73.1(5) . . . . ?
C1 C6 C10 C12 108.1(4) . . . . ?
C5 C6 C10 C11 50.5(5) . . . . ?
C1 C6 C10 C11 -128.3(4) . . . . ?
C28 N2 C13 C18 -79.6(5) . . . . ?
Ti1 N2 C13 C18 91.9(4) . . . . ?
C28 N2 C13 C14 98.8(4) . . . . ?
Ti1 N2 C13 C14 -89.7(4) . . . . ?
C18 C13 C14 C15 2.3(6) . . . . ?
N2 C13 C14 C15 -176.1(3) . . . . ?
C18 C13 C14 C19 -179.6(4) . . . . ?
N2 C13 C14 C19 2.0(6) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C19 C14 C15 C16 -179.0(4) . . . . ?
C14 C15 C16 C17 -1.3(7) . . . . ?
C15 C16 C17 C18 2.1(7) . . . . ?
C16 C17 C18 C13 -0.6(6) . . . . ?
C16 C17 C18 C22 -178.8(4) . . . . ?
C14 C13 C18 C17 -1.6(6) . . . . ?
N2 C13 C18 C17 176.7(3) . . . . ?
C14 C13 C18 C22 176.5(4) . . . . ?
N2 C13 C18 C22 -5.1(6) . . . . ?
C15 C14 C19 C21 79.9(5) . . . . ?
C13 C14 C19 C21 -98.2(5) . . . . ?
C15 C14 C19 C20 -45.2(5) . . . . ?
C13 C14 C19 C20 136.7(4) . . . . ?
C17 C18 C22 C23 76.8(5) . . . . ?
C13 C18 C22 C23 -101.4(4) . . . . ?
C17 C18 C22 C24 -46.6(5) . . . . ?
C13 C18 C22 C24 135.2(4) . . . . ?
C1 N1 C26 C27 161.4(4) . . . . ?
Ti1 N1 C26 C27 -28.2(5) . . . . ?
C1 N1 C26 C25 -15.5(5) . . . . ?
Ti1 N1 C26 C25 154.9(3) . . . . ?
N1 C26 C27 C28 -10.6(7) . . . . ?
C25 C26 C27 C28 166.4(4) . . . . ?
C13 N2 C28 C27 -175.8(4) . . . . ?
Ti1 N2 C28 C27 12.5(5) . . . . ?
C13 N2 C28 C29 3.5(5) . . . . ?
Ti1 N2 C28 C29 -168.2(3) . . . . ?
C26 C27 C28 N2 19.9(7) . . . . ?
C26 C27 C28 C29 -159.4(4) . . . . ?
C39 P2 C33 C34 94.5(3) . . . . ?
P1 P2 C33 C34 -140.6(3) . . . . ?
Ti1 P2 C33 C34 -68.8(4) . . . . ?
C39 P2 C33 C38 -82.7(4) . . . . ?
P1 P2 C33 C38 42.2(4) . . . . ?
Ti1 P2 C33 C38 114.0(3) . . . . ?
C38 C33 C34 C35 -1.3(6) . . . . ?
P2 C33 C34 C35 -178.6(3) . . . . ?
C33 C34 C35 C36 1.4(7) . . . . ?
C34 C35 C36 C37 -0.6(7) . . . . ?
C35 C36 C37 C38 -0.1(7) . . . . ?
C36 C37 C38 C33 0.2(7) . . . . ?
C34 C33 C38 C37 0.5(7) . . . . ?
P2 C33 C38 C37 177.7(4) . . . . ?
C33 P2 C39 C41 164.7(3) . . . . ?
P1 P2 C39 C41 40.2(4) . . . . ?
Ti1 P2 C39 C41 -31.4(4) . . . . ?
C33 P2 C39 C40 -76.7(3) . . . . ?
P1 P2 C39 C40 158.8(3) . . . . ?
Ti1 P2 C39 C40 87.3(3) . . . . ?
C33 P2 C39 C42 43.2(4) . . . . ?
P1 P2 C39 C42 -81.3(3) . . . . ?
Ti1 P2 C39 C42 -152.9(3) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_lp4_15
_database_code_depnum_ccdc_archive 'CCDC 1818924'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_date             2017-04-05T10:19:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H54 Cl N P4 Ti'
_chemical_formula_sum            'C36 H54 Cl N P4 Ti'
_chemical_formula_weight         708.03
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9613(8)
_cell_length_b                   15.7093(13)
_cell_length_c                   20.8473(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.206(7)
_cell_angle_gamma                90
_cell_volume                     3866.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3436
_cell_measurement_theta_min      2.1528
_cell_measurement_theta_max      28.5488

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1504
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.7741
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.898

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 8.1883
_diffrn_orient_matrix_ub_11      -0.0431441
_diffrn_orient_matrix_ub_12      -0.0083305
_diffrn_orient_matrix_ub_13      0.0188967
_diffrn_orient_matrix_ub_21      -0.039433
_diffrn_orient_matrix_ub_22      -0.0064144
_diffrn_orient_matrix_ub_23      -0.028822
_diffrn_orient_matrix_ub_31      0.0139177
_diffrn_orient_matrix_ub_32      -0.0439386
_diffrn_orient_matrix_ub_33      0.0006354
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.1874
_diffrn_reflns_number            16384
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.158
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_reflns_Friedel_coverage         0
_reflns_number_total             8224
_reflns_number_gt                5308
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0894P)²+5.0935P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8224
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.2219
_refine_ls_wR_factor_gt          0.177
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.109

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.5312(4) 0.7842(3) 0.3453(2) 0.0301(10) Uani 1 1 d . . . . .
C2 C 0.4196(3) 0.8163(3) 0.3251(2) 0.0266(9) Uani 1 1 d . . . . .
C3 C 0.3910(4) 0.8973(3) 0.3458(2) 0.0318(10) Uani 1 1 d . . . . .
H3 H 0.316388 0.918016 0.332104 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4687(4) 0.9487(3) 0.3858(2) 0.0316(10) Uani 1 1 d . . . . .
C5 C 0.5783(4) 0.9160(3) 0.4043(2) 0.0345(11) Uani 1 1 d . . . . .
H5 H 0.633236 0.949446 0.431112 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6088(4) 0.8359(3) 0.3845(2) 0.0333(11) Uani 1 1 d . . . . .
H6 H 0.683888 0.816074 0.397891 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4363(4) 1.0376(3) 0.4057(3) 0.0424(12) Uani 1 1 d . . . . .
H7A H 0.501022 1.063721 0.433495 0.064 Uiso 1 1 calc R U . . .
H7B H 0.414764 1.072603 0.366745 0.064 Uiso 1 1 calc R U . . .
H7C H 0.372276 1.033646 0.429568 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6272(4) 0.6486(3) 0.3671(2) 0.0301(10) Uani 1 1 d . . . . .
C9 C 0.6257(4) 0.6525(3) 0.4352(2) 0.0362(11) Uani 1 1 d . . . . .
H9 H 0.579194 0.693141 0.451934 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6924(4) 0.5967(3) 0.4776(2) 0.0377(11) Uani 1 1 d . . . . .
H10 H 0.688982 0.600030 0.522700 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7634(4) 0.5367(3) 0.4561(2) 0.0383(12) Uani 1 1 d . . . . .
C12 C 0.7630(4) 0.5316(3) 0.3888(2) 0.0356(11) Uani 1 1 d . . . . .
H12 H 0.809793 0.490494 0.372755 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6963(4) 0.5848(3) 0.3449(2) 0.0300(10) Uani 1 1 d . . . . .
C14 C 0.8390(5) 0.4796(4) 0.5036(3) 0.0498(14) Uani 1 1 d . . . . .
H14A H 0.882523 0.441730 0.479469 0.075 Uiso 1 1 calc R U . . .
H14B H 0.891177 0.514784 0.533540 0.075 Uiso 1 1 calc R U . . .
H14C H 0.792108 0.445449 0.528290 0.075 Uiso 1 1 calc R U . . .
C15 C 0.2489(4) 0.6786(3) 0.3145(3) 0.0427(13) Uani 1 1 d . . . . .
H15 H 0.203519 0.638911 0.283003 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3281(5) 0.6241(4) 0.3622(3) 0.0518(15) Uani 1 1 d . . . . .
H16A H 0.381077 0.593838 0.339003 0.078 Uiso 1 1 calc R U . . .
H16B H 0.370612 0.660670 0.395675 0.078 Uiso 1 1 calc R U . . .
H16C H 0.283659 0.582797 0.382781 0.078 Uiso 1 1 calc R U . . .
C17 C 0.1636(5) 0.7275(4) 0.3505(3) 0.0575(16) Uani 1 1 d . . . . .
H17A H 0.113227 0.762262 0.319197 0.086 Uiso 1 1 calc R U . . .
H17B H 0.118537 0.686580 0.370981 0.086 Uiso 1 1 calc R U . . .
H17C H 0.205489 0.764453 0.383876 0.086 Uiso 1 1 calc R U . . .
C18 C 0.2212(4) 0.8214(3) 0.2226(3) 0.0422(13) Uani 1 1 d . . . . .
H18 H 0.180455 0.847393 0.256106 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1333(4) 0.7683(4) 0.1770(3) 0.0580(17) Uani 1 1 d . . . . .
H19A H 0.105349 0.721942 0.201613 0.087 Uiso 1 1 calc R U . . .
H19B H 0.069809 0.804862 0.158558 0.087 Uiso 1 1 calc R U . . .
H19C H 0.168884 0.744411 0.141784 0.087 Uiso 1 1 calc R U . . .
C20 C 0.2678(5) 0.8951(3) 0.1864(3) 0.0487(14) Uani 1 1 d . . . . .
H20A H 0.323165 0.927295 0.216711 0.073 Uiso 1 1 calc R U . . .
H20B H 0.304541 0.872234 0.151282 0.073 Uiso 1 1 calc R U . . .
H20C H 0.205466 0.932685 0.168056 0.073 Uiso 1 1 calc R U . . .
C21 C 0.6651(4) 0.4567(3) 0.2440(2) 0.0359(11) Uani 1 1 d . . . . .
H21 H 0.739605 0.430234 0.261938 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5744(4) 0.4185(3) 0.2802(3) 0.0426(13) Uani 1 1 d . . . . .
H22A H 0.592761 0.432180 0.326521 0.064 Uiso 1 1 calc R U . . .
H22B H 0.500197 0.442376 0.262478 0.064 Uiso 1 1 calc R U . . .
H22C H 0.572538 0.356530 0.274545 0.064 Uiso 1 1 calc R U . . .
C23 C 0.6391(5) 0.4364(3) 0.1704(3) 0.0460(13) Uani 1 1 d . . . . .
H23A H 0.697996 0.461391 0.148558 0.069 Uiso 1 1 calc R U . . .
H23B H 0.637665 0.374576 0.164131 0.069 Uiso 1 1 calc R U . . .
H23C H 0.565323 0.460423 0.152064 0.069 Uiso 1 1 calc R U . . .
C24 C 0.8162(4) 0.6035(3) 0.2326(2) 0.0330(11) Uani 1 1 d . . . . .
H24 H 0.804698 0.603007 0.183998 0.040 Uiso 1 1 calc R U . . .
C25 C 0.8433(4) 0.6960(3) 0.2540(3) 0.0555(16) Uani 1 1 d . . . . .
H25A H 0.778075 0.732358 0.238304 0.083 Uiso 1 1 calc R U . . .
H25B H 0.859843 0.698721 0.301538 0.083 Uiso 1 1 calc R U . . .
H25C H 0.909327 0.715847 0.235790 0.083 Uiso 1 1 calc R U . . .
C26 C 0.9149(4) 0.5439(3) 0.2557(3) 0.0432(13) Uani 1 1 d . . . . .
H26A H 0.894566 0.485764 0.241187 0.065 Uiso 1 1 calc R U . . .
H26B H 0.981573 0.562321 0.237496 0.065 Uiso 1 1 calc R U . . .
H26C H 0.932090 0.545195 0.303244 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6774(4) 0.6947(3) 0.0775(2) 0.0361(11) Uani 1 1 d . . . . .
C28 C 0.7449(4) 0.7674(3) 0.0802(3) 0.0432(13) Uani 1 1 d . . . . .
H28 H 0.725238 0.816169 0.102855 0.052 Uiso 1 1 calc R U . . .
C29 C 0.8415(5) 0.7695(4) 0.0497(3) 0.0513(15) Uani 1 1 d . . . . .
H29 H 0.887881 0.818922 0.052827 0.062 Uiso 1 1 calc R U . . .
C30 C 0.8688(5) 0.6994(4) 0.0153(3) 0.0536(16) Uani 1 1 d . . . . .
H30 H 0.932656 0.701089 -0.006487 0.064 Uiso 1 1 calc R U . . .
C31 C 0.8024(5) 0.6265(4) 0.0127(3) 0.0499(14) Uani 1 1 d . . . . .
H31 H 0.821111 0.578327 -0.010982 0.060 Uiso 1 1 calc R U . . .
C32 C 0.7095(4) 0.6235(3) 0.0443(2) 0.0392(12) Uani 1 1 d . . . . .
H32 H 0.666788 0.572446 0.043537 0.047 Uiso 1 1 calc R U . . .
C33 C 0.4326(4) 0.6941(3) 0.0344(2) 0.0397(12) Uani 1 1 d . . . . .
C34 C 0.4586(5) 0.7622(4) -0.0142(3) 0.0571(17) Uani 1 1 d . . . . .
H34A H 0.463147 0.818191 0.006686 0.086 Uiso 1 1 calc R U . . .
H34B H 0.530986 0.749066 -0.028359 0.086 Uiso 1 1 calc R U . . .
H34C H 0.398180 0.762569 -0.052024 0.086 Uiso 1 1 calc R U . . .
C35 C 0.4245(5) 0.6049(4) 0.0042(3) 0.0615(17) Uani 1 1 d . . . . .
H35A H 0.407891 0.563343 0.036474 0.092 Uiso 1 1 calc R U . . .
H35B H 0.363756 0.603866 -0.033422 0.092 Uiso 1 1 calc R U . . .
H35C H 0.496562 0.590363 -0.009757 0.092 Uiso 1 1 calc R U . . .
C36 C 0.3175(4) 0.7136(3) 0.0555(2) 0.0411(12) Uani 1 1 d . . . . .
H36A H 0.319827 0.770451 0.075106 0.062 Uiso 1 1 calc R U . . .
H36B H 0.257625 0.711680 0.017527 0.062 Uiso 1 1 calc R U . . .
H36C H 0.301993 0.671172 0.087399 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl 0.36890(8) 0.55859(7) 0.19368(5) 0.0277(3) Uani 1 1 d . . . . .
Ti1 Ti 0.50095(6) 0.67475(5) 0.22533(4) 0.0273(2) Uani 1 1 d . . . . .
P1 P 0.53276(11) 0.80173(8) 0.17113(6) 0.0345(3) Uani 1 1 d . . . . .
P2 P 0.54278(10) 0.69366(8) 0.11074(6) 0.0306(3) Uani 1 1 d . . . . .
P3 P 0.33059(10) 0.74996(8) 0.26625(6) 0.0316(3) Uani 1 1 d . . . . .
P4 P 0.67756(9) 0.57355(7) 0.25696(6) 0.0279(3) Uani 1 1 d . . . . .
N1 N 0.5590(3) 0.7023(2) 0.32153(18) 0.0288(8) 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 C6 1.395(6) . ?
C1 C2 1.427(6) . ?
C1 N1 1.436(6) . ?
C2 C3 1.402(6) . ?
C2 P3 1.819(5) . ?
C3 C4 1.401(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(6) . ?
C4 C7 1.525(6) . ?
C5 C6 1.390(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.423(6) . ?
C8 C9 1.424(6) . ?
C8 N1 1.425(6) . ?
C9 C10 1.399(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(7) . ?
C11 C14 1.522(7) . ?
C12 C13 1.393(6) . ?
C12 H12 0.9500 . ?
C13 P4 1.820(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.523(8) . ?
C15 C17 1.562(7) . ?
C15 P3 1.881(5) . ?
C15 H15 1.0000 . ?
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 C20 1.535(8) . ?
C18 C19 1.545(7) . ?
C18 P3 1.848(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.539(6) . ?
C21 C23 1.548(7) . ?
C21 P4 1.858(5) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.524(6) . ?
C24 C25 1.540(7) . ?
C24 P4 1.870(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.395(7) . ?
C27 C32 1.401(7) . ?
C27 P2 1.851(5) . ?
C28 C29 1.405(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C35 1.534(8) . ?
C33 C34 1.539(7) . ?
C33 C36 1.542(7) . ?
C33 P2 1.897(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Cl1 Ti1 2.4344(13) . ?
Ti1 N1 2.061(4) . ?
Ti1 P1 2.3533(15) . ?
Ti1 P2 2.5353(15) . ?
Ti1 P3 2.6139(14) . ?
Ti1 P4 2.6418(14) . ?
P1 P2 2.1284(17) . ?

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
C6 C1 C2 118.0(4) . . ?
C6 C1 N1 123.7(4) . . ?
C2 C1 N1 118.2(4) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 P3 125.6(3) . . ?
C1 C2 P3 114.5(3) . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C7 121.1(4) . . ?
C5 C4 C7 121.8(4) . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 117.0(4) . . ?
C13 C8 N1 120.1(4) . . ?
C9 C8 N1 122.8(4) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 122.5(5) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C12 117.1(5) . . ?
C10 C11 C14 121.4(5) . . ?
C12 C11 C14 121.5(5) . . ?
C13 C12 C11 122.2(4) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C8 120.7(4) . . ?
C12 C13 P4 124.7(4) . . ?
C8 C13 P4 114.3(3) . . ?
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 C17 110.4(5) . . ?
C16 C15 P3 111.2(3) . . ?
C17 C15 P3 113.5(4) . . ?
C16 C15 H15 107.1 . . ?
C17 C15 H15 107.1 . . ?
P3 C15 H15 107.1 . . ?
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 . . ?
C20 C18 C19 111.6(5) . . ?
C20 C18 P3 114.5(3) . . ?
C19 C18 P3 109.5(4) . . ?
C20 C18 H18 106.9 . . ?
C19 C18 H18 106.9 . . ?
P3 C18 H18 106.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 111.1(4) . . ?
C22 C21 P4 111.1(3) . . ?
C23 C21 P4 110.2(3) . . ?
C22 C21 H21 108.1 . . ?
C23 C21 H21 108.1 . . ?
P4 C21 H21 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 111.8(4) . . ?
C26 C24 P4 115.8(3) . . ?
C25 C24 P4 108.3(3) . . ?
C26 C24 H24 106.8 . . ?
C25 C24 H24 106.8 . . ?
P4 C24 H24 106.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 118.0(4) . . ?
C28 C27 P2 121.7(4) . . ?
C32 C27 P2 120.1(4) . . ?
C27 C28 C29 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C27 121.0(5) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C35 C33 C34 111.8(5) . . ?
C35 C33 C36 107.3(5) . . ?
C34 C33 C36 109.5(4) . . ?
C35 C33 P2 109.3(4) . . ?
C34 C33 P2 111.7(4) . . ?
C36 C33 P2 107.0(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 Ti1 P1 103.52(11) . . ?
N1 Ti1 Cl1 121.62(11) . . ?
P1 Ti1 Cl1 130.77(5) . . ?
N1 Ti1 P2 143.70(11) . . ?
P1 Ti1 P2 51.45(4) . . ?
Cl1 Ti1 P2 92.85(5) . . ?
N1 Ti1 P3 75.28(10) . . ?
P1 Ti1 P3 88.16(5) . . ?
Cl1 Ti1 P3 85.49(4) . . ?
P2 Ti1 P3 122.43(5) . . ?
N1 Ti1 P4 75.66(10) . . ?
P1 Ti1 P4 116.47(5) . . ?
Cl1 Ti1 P4 94.29(4) . . ?
P2 Ti1 P4 92.02(4) . . ?
P3 Ti1 P4 145.54(5) . . ?
P2 P1 Ti1 68.69(5) . . ?
C27 P2 C33 102.4(2) . . ?
C27 P2 P1 110.43(17) . . ?
C33 P2 P1 113.33(17) . . ?
C27 P2 Ti1 131.90(17) . . ?
C33 P2 Ti1 125.15(16) . . ?
P1 P2 Ti1 59.85(5) . . ?
C2 P3 C18 106.0(2) . . ?
C2 P3 C15 106.2(2) . . ?
C18 P3 C15 103.7(2) . . ?
C2 P3 Ti1 94.40(14) . . ?
C18 P3 Ti1 129.89(18) . . ?
C15 P3 Ti1 113.82(17) . . ?
C13 P4 C21 103.7(2) . . ?
C13 P4 C24 106.1(2) . . ?
C21 P4 C24 105.2(2) . . ?
C13 P4 Ti1 99.08(14) . . ?
C21 P4 Ti1 121.06(16) . . ?
C24 P4 Ti1 119.27(15) . . ?
C8 N1 C1 116.1(4) . . ?
C8 N1 Ti1 126.3(3) . . ?
C1 N1 Ti1 117.6(3) . . ?

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 -0.9(6) . . . . ?
N1 C1 C2 C3 -177.9(4) . . . . ?
C6 C1 C2 P3 172.7(3) . . . . ?
N1 C1 C2 P3 -4.3(5) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
P3 C2 C3 C4 -172.7(3) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C2 C3 C4 C7 178.0(4) . . . . ?
C3 C4 C5 C6 -0.6(7) . . . . ?
C7 C4 C5 C6 -178.0(4) . . . . ?
C4 C5 C6 C1 -0.2(7) . . . . ?
C2 C1 C6 C5 0.9(7) . . . . ?
N1 C1 C6 C5 177.8(4) . . . . ?
C13 C8 C9 C10 1.7(7) . . . . ?
N1 C8 C9 C10 178.4(4) . . . . ?
C8 C9 C10 C11 0.9(8) . . . . ?
C9 C10 C11 C12 -2.3(7) . . . . ?
C9 C10 C11 C14 177.1(5) . . . . ?
C10 C11 C12 C13 1.0(7) . . . . ?
C14 C11 C12 C13 -178.4(5) . . . . ?
C11 C12 C13 C8 1.6(7) . . . . ?
C11 C12 C13 P4 -171.9(4) . . . . ?
C9 C8 C13 C12 -2.9(7) . . . . ?
N1 C8 C13 C12 -179.7(4) . . . . ?
C9 C8 C13 P4 171.3(3) . . . . ?
N1 C8 C13 P4 -5.5(5) . . . . ?
C32 C27 C28 C29 0.8(8) . . . . ?
P2 C27 C28 C29 -174.3(4) . . . . ?
C27 C28 C29 C30 1.6(8) . . . . ?
C28 C29 C30 C31 -2.0(9) . . . . ?
C29 C30 C31 C32 -0.1(9) . . . . ?
C30 C31 C32 C27 2.5(8) . . . . ?
C28 C27 C32 C31 -2.8(8) . . . . ?
P2 C27 C32 C31 172.4(4) . . . . ?
C28 C27 P2 C33 106.6(5) . . . . ?
C32 C27 P2 C33 -68.4(4) . . . . ?
C28 C27 P2 P1 -14.4(5) . . . . ?
C32 C27 P2 P1 170.6(4) . . . . ?
C28 C27 P2 Ti1 -81.7(5) . . . . ?
C32 C27 P2 Ti1 103.3(4) . . . . ?
C35 C33 P2 C27 76.5(4) . . . . ?
C34 C33 P2 C27 -47.7(4) . . . . ?
C36 C33 P2 C27 -167.5(4) . . . . ?
C35 C33 P2 P1 -164.5(3) . . . . ?
C34 C33 P2 P1 71.3(4) . . . . ?
C36 C33 P2 P1 -48.6(4) . . . . ?
C35 C33 P2 Ti1 -95.9(4) . . . . ?
C34 C33 P2 Ti1 139.8(3) . . . . ?
C36 C33 P2 Ti1 20.0(4) . . . . ?
C3 C2 P3 C18 16.9(4) . . . . ?
C1 C2 P3 C18 -156.3(3) . . . . ?
C3 C2 P3 C15 -93.0(4) . . . . ?
C1 C2 P3 C15 93.8(4) . . . . ?
C3 C2 P3 Ti1 150.6(4) . . . . ?
C1 C2 P3 Ti1 -22.6(3) . . . . ?
C20 C18 P3 C2 60.2(4) . . . . ?
C19 C18 P3 C2 -173.5(4) . . . . ?
C20 C18 P3 C15 171.9(4) . . . . ?
C19 C18 P3 C15 -61.8(4) . . . . ?
C20 C18 P3 Ti1 -49.9(5) . . . . ?
C19 C18 P3 Ti1 76.4(4) . . . . ?
C16 C15 P3 C2 -59.4(4) . . . . ?
C17 C15 P3 C2 65.8(4) . . . . ?
C16 C15 P3 C18 -170.9(4) . . . . ?
C17 C15 P3 C18 -45.7(5) . . . . ?
C16 C15 P3 Ti1 43.1(4) . . . . ?
C17 C15 P3 Ti1 168.3(3) . . . . ?
C12 C13 P4 C21 40.4(4) . . . . ?
C8 C13 P4 C21 -133.4(3) . . . . ?
C12 C13 P4 C24 -70.2(4) . . . . ?
C8 C13 P4 C24 115.9(3) . . . . ?
C12 C13 P4 Ti1 165.7(4) . . . . ?
C8 C13 P4 Ti1 -8.2(3) . . . . ?
C22 C21 P4 C13 52.0(4) . . . . ?
C23 C21 P4 C13 175.6(3) . . . . ?
C22 C21 P4 C24 163.2(4) . . . . ?
C23 C21 P4 C24 -73.2(4) . . . . ?
C22 C21 P4 Ti1 -57.7(4) . . . . ?
C23 C21 P4 Ti1 65.9(3) . . . . ?
C26 C24 P4 C13 66.5(4) . . . . ?
C25 C24 P4 C13 -59.9(4) . . . . ?
C26 C24 P4 C21 -43.0(4) . . . . ?
C25 C24 P4 C21 -169.4(4) . . . . ?
C26 C24 P4 Ti1 177.1(3) . . . . ?
C25 C24 P4 Ti1 50.6(4) . . . . ?
C13 C8 N1 C1 -154.4(4) . . . . ?
C9 C8 N1 C1 29.0(6) . . . . ?
C13 C8 N1 Ti1 23.8(6) . . . . ?
C9 C8 N1 Ti1 -152.8(4) . . . . ?
C6 C1 N1 C8 43.0(6) . . . . ?
C2 C1 N1 C8 -140.1(4) . . . . ?
C6 C1 N1 Ti1 -135.3(4) . . . . ?
C2 C1 N1 Ti1 41.5(5) . . . . ?


# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_za31a
_database_code_depnum_ccdc_archive 'CCDC 1818923'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_date             2017-04-06T12:29:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H47 Li O3 P2 Si'
_chemical_formula_sum            'C25 H47 Li O3 P2 Si'
_chemical_formula_weight         492.59
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z

_cell_length_a                   10.0158(6)
_cell_length_b                   15.7842(12)
_cell_length_c                   18.8280(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.404(5)
_cell_angle_gamma                90
_cell_volume                     2958.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4428
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      26.08

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             1072
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9528
_exptl_absorpt_correction_T_max  0.979
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.979


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_reflns_av_R_equivalents  0.1446
_diffrn_reflns_av_unetI/netI     0.1667
_diffrn_reflns_number            15620
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.878
_diffrn_reflns_theta_max         29.352
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.94
_reflns_Friedel_fraction_full    0.929
_reflns_Friedel_fraction_max     0.895
_reflns_Friedel_coverage         0.907
_reflns_number_total             7635
_reflns_number_gt                3350
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
        X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        'STOE X-Area'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0607P)²+9.4767P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7635
_refine_ls_number_parameters     289
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2226
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.2268
_refine_ls_wR_factor_gt          0.1735
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.069

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

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 0.8574(10) 0.9744(6) 0.9066(5) 0.045(2) Uani 1 1 d . . . . .
C2 C 0.9597(10) 1.0236(6) 0.8853(5) 0.049(2) Uani 1 1 d . . . . .
H2 H 1.0133 1.002 0.851 0.059 Uiso 1 1 calc R U . . .
C3 C 0.9861(11) 1.1050(6) 0.9135(6) 0.057(3) Uani 1 1 d . . . . .
H3 H 1.0567 1.1376 0.8976 0.068 Uiso 1 1 calc R U . . .
C4 C 0.9119(12) 1.1379(7) 0.9632(5) 0.058(3) Uani 1 1 d . . . . .
H4 H 0.9313 1.1926 0.9827 0.07 Uiso 1 1 calc R U . . .
C5 C 0.8094(11) 1.0910(6) 0.9845(6) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.7559 1.114 1.0184 0.066 Uiso 1 1 calc R U . . .
C6 C 0.7818(10) 1.0108(6) 0.9576(6) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.7103 0.9794 0.9739 0.061 Uiso 1 1 calc R U . . .
C7 C 0.9237(9) 0.8050(6) 0.9474(5) 0.045(2) Uani 1 1 d . . . . .
C8 C 1.0731(10) 0.8218(7) 0.9494(6) 0.056(3) Uani 1 1 d . . . . .
H8A H 1.0911 0.8818 0.9601 0.084 Uiso 1 1 calc R U . . .
H8B H 1.1027 0.8078 0.903 0.084 Uiso 1 1 calc R U . . .
H8C H 1.1221 0.7868 0.9866 0.084 Uiso 1 1 calc R U . . .
C9 C 0.8775(12) 0.8241(7) 1.0194(6) 0.061(3) Uani 1 1 d . . . . .
H9A H 0.7812 0.8119 1.0178 0.091 Uiso 1 1 calc R U . . .
H9B H 0.8936 0.884 1.031 0.091 Uiso 1 1 calc R U . . .
H9C H 0.9275 0.7888 1.056 0.091 Uiso 1 1 calc R U . . .
C10 C 0.8980(11) 0.7107(6) 0.9317(6) 0.059(3) Uani 1 1 d . . . . .
H10A H 0.8016 0.699 0.9299 0.088 Uiso 1 1 calc R U . . .
H10B H 0.947 0.6766 0.9696 0.088 Uiso 1 1 calc R U . . .
H10C H 0.929 0.6962 0.8856 0.088 Uiso 1 1 calc R U . . .
C11 C 0.6967(12) 0.6879(6) 0.7509(6) 0.062(3) Uani 1 1 d . . . . .
H11A H 0.6477 0.706 0.7905 0.093 Uiso 1 1 calc R U . . .
H11B H 0.7683 0.6485 0.7688 0.093 Uiso 1 1 calc R U . . .
H11C H 0.6347 0.6596 0.7144 0.093 Uiso 1 1 calc R U . . .
C12 C 0.6250(11) 0.8463(7) 0.6689(7) 0.066(3) Uani 1 1 d . . . . .
H12A H 0.5742 0.8682 0.7065 0.099 Uiso 1 1 calc R U . . .
H12B H 0.5667 0.8099 0.6367 0.099 Uiso 1 1 calc R U . . .
H12C H 0.6573 0.8936 0.6419 0.099 Uiso 1 1 calc R U . . .
C13 C 0.8617(10) 0.7439(6) 0.6364(6) 0.057(3) Uani 1 1 d . . . . .
H13A H 0.9015 0.7919 0.6133 0.085 Uiso 1 1 calc R U . . .
H13B H 0.7982 0.7146 0.6014 0.085 Uiso 1 1 calc R U . . .
H13C H 0.9328 0.7046 0.6551 0.085 Uiso 1 1 calc R U . . .
C14 C 1.0901(11) 0.9698(6) 0.6446(7) 0.062(3) Uani 1 1 d . . . . .
H14A H 1.0816 1.0006 0.6897 0.074 Uiso 1 1 calc R U . . .
H14B H 0.9995 0.962 0.6185 0.074 Uiso 1 1 calc R U . . .
C15 C 1.179(2) 1.0160(9) 0.6003(10) 0.137(8) Uani 1 1 d . . . . .
H15A H 1.1238 1.0415 0.5588 0.164 Uiso 1 1 calc R U . . .
H15B H 1.2247 1.0623 0.6287 0.164 Uiso 1 1 calc R U . . .
C16 C 1.2725(17) 0.9628(10) 0.5767(10) 0.113(6) Uani 1 1 d . . . . .
H16A H 1.3644 0.9822 0.594 0.136 Uiso 1 1 calc R U . . .
H16B H 1.2631 0.9613 0.5238 0.136 Uiso 1 1 calc R U . . .
C17 C 1.2462(13) 0.8756(8) 0.6066(7) 0.080(4) Uani 1 1 d . . . . .
H17A H 1.2056 0.8376 0.5683 0.096 Uiso 1 1 calc R U . . .
H17B H 1.3311 0.8498 0.6287 0.096 Uiso 1 1 calc R U . . .
C18 C 1.3287(11) 0.9630(6) 0.8196(8) 0.072(4) Uani 1 1 d . . . . .
H18A H 1.2436 0.9907 0.8286 0.087 Uiso 1 1 calc R U . . .
H18B H 1.3616 0.99 0.7774 0.087 Uiso 1 1 calc R U . . .
C19 C 1.4314(16) 0.9721(8) 0.8838(8) 0.089(4) Uani 1 1 d . . . . .
H19A H 1.4068 1.0183 0.9154 0.107 Uiso 1 1 calc R U . . .
H19B H 1.5217 0.9837 0.8693 0.107 Uiso 1 1 calc R U . . .
C20 C 1.4275(12) 0.8844(7) 0.9215(6) 0.064(3) Uani 1 1 d . . . . .
H20A H 1.5151 0.8701 0.9486 0.077 Uiso 1 1 calc R U . . .
H20B H 1.3561 0.882 0.9539 0.077 Uiso 1 1 calc R U . . .
C21 C 1.3971(10) 0.8298(7) 0.8592(6) 0.056(3) Uani 1 1 d . . . . .
H21A H 1.481 0.8151 0.8387 0.067 Uiso 1 1 calc R U . . .
H21B H 1.3545 0.7767 0.8733 0.067 Uiso 1 1 calc R U . . .
C22 C 1.3015(13) 0.6689(8) 0.7115(9) 0.093(5) Uani 1 1 d . . . . .
H22A H 1.3869 0.6693 0.7435 0.111 Uiso 1 1 calc R U . . .
H22B H 1.3155 0.7006 0.6676 0.111 Uiso 1 1 calc R U . . .
C23 C 1.2638(14) 0.5825(7) 0.6933(8) 0.076(4) Uani 1 1 d . . . . .
H23A H 1.3395 0.5434 0.7068 0.091 Uiso 1 1 calc R U . . .
H23B H 1.236 0.577 0.6413 0.091 Uiso 1 1 calc R U . . .
C24 C 1.1468(11) 0.5635(6) 0.7358(6) 0.059(3) Uani 1 1 d . . . . .
H24A H 1.063 0.5545 0.7036 0.071 Uiso 1 1 calc R U . . .
H24B H 1.1652 0.5126 0.7659 0.071 Uiso 1 1 calc R U . . .
C25 C 1.1363(11) 0.6411(6) 0.7811(6) 0.053(3) Uani 1 1 d . . . . .
H25A H 1.041 0.655 0.7849 0.064 Uiso 1 1 calc R U . . .
H25B H 1.1826 0.6319 0.8298 0.064 Uiso 1 1 calc R U . . .
Li1 Li 1.1524(16) 0.8287(10) 0.7487(10) 0.050(4) Uani 1 1 d . . . . .
O1 O 1.1561(6) 0.8887(4) 0.6588(4) 0.0512(17) Uani 1 1 d . . . . .
O2 O 1.3073(7) 0.8744(4) 0.8071(4) 0.057(2) Uani 1 1 d . . . . .
O3 O 1.1999(6) 0.7080(4) 0.7457(4) 0.0504(17) Uani 1 1 d . . . . .
Si1 Si 0.7722(3) 0.78295(16) 0.71060(16) 0.0467(7) Uani 1 1 d . . . . .
P1 P 0.8176(2) 0.86602(16) 0.87527(15) 0.0440(6) Uani 1 1 d . . . . .
P2 P 0.9189(2) 0.85588(16) 0.78101(14) 0.0463(7) 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 1.380(12) . ?
C1 C6 1.410(13) . ?
C1 P1 1.839(10) . ?
C2 C3 1.403(13) . ?
C2 H2 0.95 . ?
C3 C4 1.361(15) . ?
C3 H3 0.95 . ?
C4 C5 1.362(14) . ?
C4 H4 0.95 . ?
C5 C6 1.379(13) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C9 1.511(14) . ?
C7 C8 1.516(13) . ?
C7 C10 1.534(13) . ?
C7 P1 1.891(10) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 Si1 1.878(11) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 Si1 1.879(11) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 Si1 1.848(11) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 O1 1.452(11) . ?
C14 C15 1.476(18) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.37(2) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.523(18) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 O1 1.422(12) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 O2 1.430(12) . ?
C18 C19 1.504(18) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.558(16) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.461(15) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 O2 1.440(11) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 O3 1.407(12) . ?
C22 C23 1.445(16) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.520(15) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C25 1.502(13) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 O3 1.436(10) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
Li1 O2 1.938(18) . ?
Li1 O1 1.943(19) . ?
Li1 O3 1.965(16) . ?
Li1 P2 2.518(17) . ?
Si1 P2 2.193(4) . ?
P1 P2 2.146(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 116.2(9) . . ?
C2 C1 P1 124.8(7) . . ?
C6 C1 P1 119.0(7) . . ?
C1 C2 C3 121.3(10) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 121.0(10) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 118.9(10) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 121.2(10) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 121.5(10) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C9 C7 C8 110.0(9) . . ?
C9 C7 C10 107.7(8) . . ?
C8 C7 C10 108.6(8) . . ?
C9 C7 P1 109.8(7) . . ?
C8 C7 P1 113.8(7) . . ?
C10 C7 P1 106.7(7) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 C15 104.4(10) . . ?
O1 C14 H14A 110.9 . . ?
C15 C14 H14A 110.9 . . ?
O1 C14 H14B 110.9 . . ?
C15 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
C16 C15 C14 111.0(11) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108 . . ?
C15 C16 C17 106.3(12) . . ?
C15 C16 H16A 110.5 . . ?
C17 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
O1 C17 C16 105.9(10) . . ?
O1 C17 H17A 110.6 . . ?
C16 C17 H17A 110.6 . . ?
O1 C17 H17B 110.6 . . ?
C16 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
O2 C18 C19 107.6(9) . . ?
O2 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
O2 C18 H18B 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C18 C19 C20 103.4(10) . . ?
C18 C19 H19A 111.1 . . ?
C20 C19 H19A 111.1 . . ?
C18 C19 H19B 111.1 . . ?
C20 C19 H19B 111.1 . . ?
H19A C19 H19B 109.1 . . ?
C21 C20 C19 99.9(10) . . ?
C21 C20 H20A 111.8 . . ?
C19 C20 H20A 111.8 . . ?
C21 C20 H20B 111.8 . . ?
C19 C20 H20B 111.8 . . ?
H20A C20 H20B 109.5 . . ?
O2 C21 C20 108.5(9) . . ?
O2 C21 H21A 110 . . ?
C20 C21 H21A 110 . . ?
O2 C21 H21B 110 . . ?
C20 C21 H21B 110 . . ?
H21A C21 H21B 108.4 . . ?
O3 C22 C23 109.9(9) . . ?
O3 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
O3 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C22 C23 C24 104.9(9) . . ?
C22 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
C25 C24 C23 104.2(9) . . ?
C25 C24 H24A 110.9 . . ?
C23 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
O3 C25 C24 105.8(8) . . ?
O3 C25 H25A 110.6 . . ?
C24 C25 H25A 110.6 . . ?
O3 C25 H25B 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
O2 Li1 O1 102.7(8) . . ?
O2 Li1 O3 101.3(8) . . ?
O1 Li1 O3 114.8(9) . . ?
O2 Li1 P2 120.4(8) . . ?
O1 Li1 P2 103.6(7) . . ?
O3 Li1 P2 114.0(7) . . ?
C17 O1 C14 108.2(8) . . ?
C17 O1 Li1 127.3(8) . . ?
C14 O1 Li1 122.5(8) . . ?
C18 O2 C21 107.2(8) . . ?
C18 O2 Li1 123.6(8) . . ?
C21 O2 Li1 127.2(7) . . ?
C22 O3 C25 105.7(8) . . ?
C22 O3 Li1 129.0(8) . . ?
C25 O3 Li1 125.3(7) . . ?
C13 Si1 C11 106.9(5) . . ?
C13 Si1 C12 106.6(5) . . ?
C11 Si1 C12 105.1(5) . . ?
C13 Si1 P2 106.5(4) . . ?
C11 Si1 P2 116.6(4) . . ?
C12 Si1 P2 114.5(4) . . ?
C1 P1 C7 99.2(4) . . ?
C1 P1 P2 103.3(3) . . ?
C7 P1 P2 106.0(3) . . ?
P1 P2 Si1 101.10(14) . . ?
P1 P2 Li1 138.6(4) . . ?
Si1 P2 Li1 110.0(4) . . ?

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 0.2(14) . . . . ?
P1 C1 C2 C3 -178.1(8) . . . . ?
C1 C2 C3 C4 0.4(16) . . . . ?
C2 C3 C4 C5 -1.2(17) . . . . ?
C3 C4 C5 C6 1.3(17) . . . . ?
C4 C5 C6 C1 -0.7(16) . . . . ?
C2 C1 C6 C5 0.0(15) . . . . ?
P1 C1 C6 C5 178.3(8) . . . . ?
O1 C14 C15 C16 12(2) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 O1 -12(2) . . . . ?
O2 C18 C19 C20 -19.5(14) . . . . ?
C18 C19 C20 C21 32.9(13) . . . . ?
C19 C20 C21 O2 -36.1(11) . . . . ?
O3 C22 C23 C24 -14.2(17) . . . . ?
C22 C23 C24 C25 -5.1(15) . . . . ?
C23 C24 C25 O3 22.1(12) . . . . ?
C16 C17 O1 C14 20.2(14) . . . . ?
C16 C17 O1 Li1 -144.0(12) . . . . ?
C15 C14 O1 C17 -20.0(15) . . . . ?
C15 C14 O1 Li1 145.1(12) . . . . ?
C19 C18 O2 C21 -2.4(13) . . . . ?
C19 C18 O2 Li1 162.3(10) . . . . ?
C20 C21 O2 C18 25.6(12) . . . . ?
C20 C21 O2 Li1 -138.5(10) . . . . ?
C23 C22 O3 C25 28.8(16) . . . . ?
C23 C22 O3 Li1 -152.6(11) . . . . ?
C24 C25 O3 C22 -31.2(12) . . . . ?
C24 C25 O3 Li1 150.1(9) . . . . ?
C2 C1 P1 C7 92.0(9) . . . . ?
C6 C1 P1 C7 -86.2(8) . . . . ?
C2 C1 P1 P2 -17.0(9) . . . . ?
C6 C1 P1 P2 164.8(7) . . . . ?
C9 C7 P1 C1 61.0(7) . . . . ?
C8 C7 P1 C1 -62.8(8) . . . . ?
C10 C7 P1 C1 177.5(7) . . . . ?
C9 C7 P1 P2 167.8(6) . . . . ?
C8 C7 P1 P2 44.0(8) . . . . ?
C10 C7 P1 P2 -75.8(7) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_za11a
_database_code_depnum_ccdc_archive 'CCDC 1818922'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_date             2017-04-05T12:27:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H55 Cl N2 P2 Ti'
_chemical_formula_sum            'C39 H55 Cl N2 P2 Ti'
_chemical_formula_weight         697.14
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z

_cell_length_a                   17.6073(5)
_cell_length_b                   16.8138(5)
_cell_length_c                   13.4071(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.874(3)
_cell_angle_gamma                90
_cell_volume                     3836.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9820
_cell_measurement_theta_min      3.79
_cell_measurement_theta_max      29.63

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             1488
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.92

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.035
_diffrn_reflns_number            18986
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.791
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_reflns_Friedel_coverage         0
_reflns_number_total             8251
_reflns_number_gt                6822
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0925P)²+2.3492P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8251
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1497
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.61241(13) 0.54647(12) 0.36726(15) 0.0229(4) Uani 1 1 d . . . . .
C2 C 0.57993(13) 0.62064(13) 0.38139(17) 0.0265(4) Uani 1 1 d . . . . .
C3 C 0.58307(15) 0.64482(14) 0.48173(18) 0.0317(5) Uani 1 1 d . . . . .
H3 H 0.5629 0.6955 0.4932 0.038 Uiso 1 1 calc R U . . .
C4 C 0.61518(17) 0.59594(16) 0.56508(18) 0.0367(5) Uani 1 1 d . . . . .
H4 H 0.6175 0.6134 0.6332 0.044 Uiso 1 1 calc R U . . .
C5 C 0.64377(16) 0.52178(15) 0.54908(18) 0.0351(5) Uani 1 1 d . . . . .
H5 H 0.664 0.488 0.6065 0.042 Uiso 1 1 calc R U . . .
C6 C 0.64361(13) 0.49564(13) 0.45074(16) 0.0259(4) Uani 1 1 d . . . . .
C7 C 0.54167(15) 0.67565(13) 0.29318(17) 0.0296(5) Uani 1 1 d . . . . .
H7 H 0.5394 0.6472 0.227 0.036 Uiso 1 1 calc R U . . .
C8 C 0.45691(16) 0.69537(17) 0.2963(2) 0.0410(6) Uani 1 1 d . . . . .
H8A H 0.433 0.7308 0.2387 0.062 Uiso 1 1 calc R U . . .
H8B H 0.4575 0.7217 0.3617 0.062 Uiso 1 1 calc R U . . .
H8C H 0.4263 0.6462 0.2904 0.062 Uiso 1 1 calc R U . . .
C9 C 0.58879(18) 0.75221(14) 0.2944(2) 0.0399(6) Uani 1 1 d . . . . .
H9A H 0.5622 0.7861 0.2364 0.06 Uiso 1 1 calc R U . . .
H9B H 0.6416 0.7391 0.2881 0.06 Uiso 1 1 calc R U . . .
H9C H 0.5928 0.7806 0.3594 0.06 Uiso 1 1 calc R U . . .
C10 C 0.67456(15) 0.41358(14) 0.43573(17) 0.0306(5) Uani 1 1 d . . . . .
H10 H 0.6926 0.4145 0.3708 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6092(2) 0.35211(16) 0.4224(3) 0.0552(8) Uani 1 1 d . . . . .
H11A H 0.6299 0.2994 0.4126 0.083 Uiso 1 1 calc R U . . .
H11B H 0.5666 0.3657 0.3619 0.083 Uiso 1 1 calc R U . . .
H11C H 0.589 0.3516 0.484 0.083 Uiso 1 1 calc R U . . .
C12 C 0.74376(19) 0.3879(2) 0.5235(3) 0.0559(8) Uani 1 1 d . . . . .
H12A H 0.7609 0.3346 0.5092 0.084 Uiso 1 1 calc R U . . .
H12B H 0.7277 0.3871 0.5883 0.084 Uiso 1 1 calc R U . . .
H12C H 0.7872 0.4256 0.5294 0.084 Uiso 1 1 calc R U . . .
C13 C 0.77746(12) 0.42007(13) 0.09969(16) 0.0249(4) Uani 1 1 d . . . . .
C14 C 0.82678(14) 0.36752(14) 0.16838(17) 0.0287(5) Uani 1 1 d . . . . .
C15 C 0.88858(15) 0.33214(16) 0.13777(19) 0.0348(5) Uani 1 1 d . . . . .
H15 H 0.9216 0.2954 0.1827 0.042 Uiso 1 1 calc R U . . .
C16 C 0.90315(15) 0.34924(16) 0.04318(19) 0.0355(5) Uani 1 1 d . . . . .
H16 H 0.9452 0.3241 0.0232 0.043 Uiso 1 1 calc R U . . .
C17 C 0.85545(14) 0.40360(16) -0.02190(18) 0.0331(5) Uani 1 1 d . . . . .
H17 H 0.8664 0.4164 -0.0858 0.04 Uiso 1 1 calc R U . . .
C18 C 0.79210(13) 0.43984(14) 0.00398(17) 0.0282(5) Uani 1 1 d . . . . .
C19 C 0.81290(15) 0.34806(15) 0.27298(18) 0.0329(5) Uani 1 1 d . . . . .
H19 H 0.7824 0.3932 0.2921 0.04 Uiso 1 1 calc R U . . .
C20 C 0.7639(2) 0.2741(2) 0.2688(2) 0.0607(9) Uani 1 1 d . . . . .
H20A H 0.7559 0.2635 0.3372 0.091 Uiso 1 1 calc R U . . .
H20B H 0.791 0.2289 0.2472 0.091 Uiso 1 1 calc R U . . .
H20C H 0.7129 0.2818 0.2191 0.091 Uiso 1 1 calc R U . . .
C21 C 0.88935(18) 0.3414(2) 0.3572(2) 0.0467(7) Uani 1 1 d . . . . .
H21A H 0.92 0.3902 0.359 0.07 Uiso 1 1 calc R U . . .
H21B H 0.9197 0.2959 0.3427 0.07 Uiso 1 1 calc R U . . .
H21C H 0.8775 0.3337 0.4241 0.07 Uiso 1 1 calc R U . . .
C22 C 0.74158(14) 0.49858(15) -0.07113(16) 0.0320(5) Uani 1 1 d . . . . .
H22 H 0.6914 0.5063 -0.0504 0.038 Uiso 1 1 calc R U . . .
C23 C 0.72094(16) 0.4674(2) -0.18194(18) 0.0443(7) Uani 1 1 d . . . . .
H23A H 0.6885 0.5067 -0.2278 0.066 Uiso 1 1 calc R U . . .
H23B H 0.6917 0.4174 -0.1856 0.066 Uiso 1 1 calc R U . . .
H23C H 0.7693 0.458 -0.2035 0.066 Uiso 1 1 calc R U . . .
C24 C 0.78197(17) 0.57981(17) -0.0669(2) 0.0400(6) Uani 1 1 d . . . . .
H24A H 0.7481 0.6161 -0.116 0.06 Uiso 1 1 calc R U . . .
H24B H 0.8321 0.5735 -0.0851 0.06 Uiso 1 1 calc R U . . .
H24C H 0.7915 0.6017 0.003 0.06 Uiso 1 1 calc R U . . .
C25 C 0.47902(13) 0.48093(14) 0.22059(18) 0.0285(4) Uani 1 1 d . . . . .
H25A H 0.4793 0.5116 0.2828 0.043 Uiso 1 1 calc R U . . .
H25B H 0.4638 0.4259 0.2297 0.043 Uiso 1 1 calc R U . . .
H25C H 0.4413 0.5045 0.1612 0.043 Uiso 1 1 calc R U . . .
C26 C 0.56025(12) 0.48215(12) 0.20218(15) 0.0217(4) Uani 1 1 d . . . . .
C27 C 0.57019(13) 0.44063(12) 0.11558(16) 0.0245(4) Uani 1 1 d . . . . .
C28 C 0.63928(13) 0.42016(13) 0.08726(15) 0.0237(4) Uani 1 1 d . . . . .
C29 C 0.63082(14) 0.35451(15) 0.00829(18) 0.0322(5) Uani 1 1 d . . . . .
H29A H 0.6818 0.3445 -0.0061 0.048 Uiso 1 1 calc R U . . .
H29B H 0.5926 0.3705 -0.0555 0.048 Uiso 1 1 calc R U . . .
H29C H 0.6125 0.3059 0.0352 0.048 Uiso 1 1 calc R U . . .
C30 C 0.92934(14) 0.56558(14) 0.26057(19) 0.0317(5) Uani 1 1 d . . . . .
C31 C 0.97454(15) 0.56029(17) 0.3624(2) 0.0395(6) Uani 1 1 d . . . . .
H31 H 0.9553 0.5829 0.4161 0.047 Uiso 1 1 calc R U . . .
C32 C 1.04670(17) 0.52271(19) 0.3864(2) 0.0483(7) Uani 1 1 d . . . . .
H32 H 1.0769 0.5202 0.4561 0.058 Uiso 1 1 calc R U . . .
C33 C 1.07514(17) 0.48853(18) 0.3090(3) 0.0507(7) Uani 1 1 d . . . . .
H33 H 1.1247 0.4625 0.3255 0.061 Uiso 1 1 calc R U . . .
C34 C 1.03083(17) 0.49262(18) 0.2073(3) 0.0469(7) Uani 1 1 d . . . . .
H34 H 1.0499 0.4692 0.154 0.056 Uiso 1 1 calc R U . . .
C35 C 0.95879(15) 0.53097(17) 0.1837(2) 0.0386(6) Uani 1 1 d . . . . .
H35 H 0.9289 0.5337 0.1139 0.046 Uiso 1 1 calc R U . . .
C37 C 0.86284(15) 0.72446(15) 0.2100(2) 0.0379(6) Uani 1 1 d . . . . .
C38 C 0.9142(2) 0.72775(19) 0.1334(3) 0.0529(8) Uani 1 1 d . . . . .
H38A H 0.8851 0.7056 0.067 0.079 Uiso 1 1 calc R U . . .
H38B H 0.9622 0.6967 0.1605 0.079 Uiso 1 1 calc R U . . .
H38C H 0.9282 0.7831 0.1239 0.079 Uiso 1 1 calc R U . . .
C39 C 0.90755(18) 0.75863(18) 0.3133(3) 0.0506(7) Uani 1 1 d . . . . .
H39A H 0.9557 0.7278 0.3403 0.076 Uiso 1 1 calc R U . . .
H39B H 0.8746 0.7559 0.3621 0.076 Uiso 1 1 calc R U . . .
H39C H 0.9211 0.8142 0.3043 0.076 Uiso 1 1 calc R U . . .
C40 C 0.78740(18) 0.77216(18) 0.1681(3) 0.0575(9) Uani 1 1 d . . . . .
H40A H 0.7586 0.7501 0.1015 0.086 Uiso 1 1 calc R U . . .
H40B H 0.8007 0.8278 0.1591 0.086 Uiso 1 1 calc R U . . .
H40C H 0.7545 0.7691 0.217 0.086 Uiso 1 1 calc R U . . .
N1 N 0.61898(11) 0.52154(10) 0.26655(13) 0.0222(3) Uani 1 1 d . . . . .
N2 N 0.70975(11) 0.45329(10) 0.12767(13) 0.0222(3) Uani 1 1 d . . . . .
P1 P 0.77795(4) 0.60655(4) 0.34764(4) 0.03159(15) Uani 1 1 d . . . . .
P2 P 0.83480(3) 0.61765(3) 0.22816(4) 0.02753(14) Uani 1 1 d . . . . .
Cl1 Cl 0.62484(3) 0.64403(3) 0.06792(4) 0.03070(14) Uani 1 1 d . . . . .
Ti1 Ti 0.69814(2) 0.56159(2) 0.19190(3) 0.02111(11) Uani 1 1 d . . . . .
H27 H 0.5210(16) 0.4173(16) 0.075(2) 0.026(6) Uiso 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 C6 1.403(3) . ?
C1 C2 1.405(3) . ?
C1 N1 1.447(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.516(3) . ?
C3 C4 1.385(4) . ?
C4 C5 1.382(4) . ?
C5 C6 1.389(3) . ?
C6 C10 1.516(3) . ?
C7 C9 1.529(3) . ?
C7 C8 1.540(4) . ?
C10 C12 1.523(4) . ?
C10 C11 1.523(4) . ?
C13 C14 1.404(3) . ?
C13 C18 1.412(3) . ?
C13 N2 1.450(3) . ?
C14 C15 1.391(3) . ?
C14 C19 1.520(3) . ?
C15 C16 1.387(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.391(3) . ?
C18 C22 1.523(3) . ?
C19 C20 1.506(4) . ?
C19 C21 1.523(4) . ?
C22 C23 1.529(3) . ?
C22 C24 1.534(4) . ?
C25 C26 1.513(3) . ?
C26 N1 1.340(3) . ?
C26 C27 1.404(3) . ?
C27 C28 1.407(3) . ?
C28 N2 1.341(3) . ?
C28 C29 1.510(3) . ?
C30 C35 1.394(4) . ?
C30 C31 1.395(4) . ?
C30 P2 1.832(3) . ?
C31 C32 1.381(4) . ?
C32 C33 1.388(5) . ?
C33 C34 1.388(4) . ?
C34 C35 1.385(4) . ?
C37 C39 1.520(4) . ?
C37 C38 1.533(4) . ?
C37 C40 1.530(4) . ?
C37 P2 1.895(3) . ?
N1 Ti1 2.0283(18) . ?
N2 Ti1 2.0468(18) . ?
P1 P2 2.1037(8) . ?
P1 Ti1 2.3237(7) . ?
P2 Ti1 2.5128(7) . ?
Cl1 Ti1 2.2910(6) . ?

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
C6 C1 C2 121.52(19) . . ?
C6 C1 N1 117.33(18) . . ?
C2 C1 N1 121.07(18) . . ?
C3 C2 C1 118.2(2) . . ?
C3 C2 C7 118.3(2) . . ?
C1 C2 C7 123.44(19) . . ?
C4 C3 C2 120.8(2) . . ?
C5 C4 C3 120.0(2) . . ?
C4 C5 C6 121.4(2) . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 C10 120.1(2) . . ?
C1 C6 C10 121.94(18) . . ?
C2 C7 C9 112.0(2) . . ?
C2 C7 C8 110.5(2) . . ?
C9 C7 C8 110.2(2) . . ?
C6 C10 C12 113.5(2) . . ?
C6 C10 C11 110.3(2) . . ?
C12 C10 C11 109.2(2) . . ?
C14 C13 C18 121.2(2) . . ?
C14 C13 N2 118.93(19) . . ?
C18 C13 N2 119.89(19) . . ?
C15 C14 C13 118.3(2) . . ?
C15 C14 C19 120.2(2) . . ?
C13 C14 C19 121.4(2) . . ?
C16 C15 C14 121.6(2) . . ?
C15 C16 C17 119.2(2) . . ?
C16 C17 C18 121.8(2) . . ?
C17 C18 C13 118.0(2) . . ?
C17 C18 C22 119.3(2) . . ?
C13 C18 C22 122.8(2) . . ?
C20 C19 C14 111.7(2) . . ?
C20 C19 C21 110.9(2) . . ?
C14 C19 C21 112.3(2) . . ?
C18 C22 C23 111.9(2) . . ?
C18 C22 C24 111.5(2) . . ?
C23 C22 C24 109.5(2) . . ?
N1 C26 C27 122.63(19) . . ?
N1 C26 C25 120.50(19) . . ?
C27 C26 C25 116.88(18) . . ?
C26 C27 C28 130.16(19) . . ?
N2 C28 C27 124.31(19) . . ?
N2 C28 C29 120.1(2) . . ?
C27 C28 C29 115.57(19) . . ?
C35 C30 C31 118.0(2) . . ?
C35 C30 P2 120.8(2) . . ?
C31 C30 P2 121.19(19) . . ?
C32 C31 C30 121.1(3) . . ?
C31 C32 C33 120.1(3) . . ?
C34 C33 C32 119.6(3) . . ?
C35 C34 C33 119.9(3) . . ?
C34 C35 C30 121.2(3) . . ?
C39 C37 C38 109.9(2) . . ?
C39 C37 C40 109.5(3) . . ?
C38 C37 C40 109.9(3) . . ?
C39 C37 P2 109.4(2) . . ?
C38 C37 P2 109.8(2) . . ?
C40 C37 P2 108.29(17) . . ?
C26 N1 C1 120.74(18) . . ?
C26 N1 Ti1 111.15(13) . . ?
C1 N1 Ti1 126.45(13) . . ?
C28 N2 C13 118.17(17) . . ?
C28 N2 Ti1 110.96(14) . . ?
C13 N2 Ti1 128.97(14) . . ?
P2 P1 Ti1 68.95(2) . . ?
C30 P2 C37 103.45(11) . . ?
C30 P2 P1 110.98(9) . . ?
C37 P2 P1 111.87(9) . . ?
C30 P2 Ti1 129.30(8) . . ?
C37 P2 Ti1 126.79(8) . . ?
P1 P2 Ti1 59.66(2) . . ?
N1 Ti1 N2 93.88(7) . . ?
N1 Ti1 Cl1 103.20(5) . . ?
N2 Ti1 Cl1 109.36(5) . . ?
N1 Ti1 P1 89.90(5) . . ?
N2 Ti1 P1 124.39(5) . . ?
Cl1 Ti1 P1 123.59(3) . . ?
N1 Ti1 P2 140.74(5) . . ?
N2 Ti1 P2 102.77(5) . . ?
Cl1 Ti1 P2 104.27(2) . . ?
P1 Ti1 P2 51.39(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
C6 C1 C2 C3 3.3(3) . . . . ?
N1 C1 C2 C3 -173.1(2) . . . . ?
C6 C1 C2 C7 -176.6(2) . . . . ?
N1 C1 C2 C7 6.9(3) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
C7 C2 C3 C4 178.0(2) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 2.2(4) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C4 C5 C6 C10 -179.3(2) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
N1 C1 C6 C5 174.6(2) . . . . ?
C2 C1 C6 C10 176.5(2) . . . . ?
N1 C1 C6 C10 -7.0(3) . . . . ?
C3 C2 C7 C9 66.9(3) . . . . ?
C1 C2 C7 C9 -113.1(2) . . . . ?
C3 C2 C7 C8 -56.4(3) . . . . ?
C1 C2 C7 C8 123.6(2) . . . . ?
C5 C6 C10 C12 -35.1(3) . . . . ?
C1 C6 C10 C12 146.6(3) . . . . ?
C5 C6 C10 C11 87.9(3) . . . . ?
C1 C6 C10 C11 -90.5(3) . . . . ?
C18 C13 C14 C15 -3.1(3) . . . . ?
N2 C13 C14 C15 176.0(2) . . . . ?
C18 C13 C14 C19 178.0(2) . . . . ?
N2 C13 C14 C19 -3.0(3) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C19 C14 C15 C16 -179.4(2) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C15 C16 C17 C18 -1.7(4) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C16 C17 C18 C22 -179.6(2) . . . . ?
C14 C13 C18 C17 2.1(3) . . . . ?
N2 C13 C18 C17 -176.9(2) . . . . ?
C14 C13 C18 C22 -178.0(2) . . . . ?
N2 C13 C18 C22 3.0(3) . . . . ?
C15 C14 C19 C20 -85.3(3) . . . . ?
C13 C14 C19 C20 93.6(3) . . . . ?
C15 C14 C19 C21 39.9(3) . . . . ?
C13 C14 C19 C21 -141.2(2) . . . . ?
C17 C18 C22 C23 45.3(3) . . . . ?
C13 C18 C22 C23 -134.5(2) . . . . ?
C17 C18 C22 C24 -77.6(3) . . . . ?
C13 C18 C22 C24 102.5(3) . . . . ?
N1 C26 C27 C28 11.5(4) . . . . ?
C25 C26 C27 C28 -168.6(2) . . . . ?
C26 C27 C28 N2 -16.4(4) . . . . ?
C26 C27 C28 C29 161.6(2) . . . . ?
C35 C30 C31 C32 0.7(4) . . . . ?
P2 C30 C31 C32 -178.4(2) . . . . ?
C30 C31 C32 C33 -0.7(4) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C33 C34 C35 C30 -0.3(4) . . . . ?
C31 C30 C35 C34 -0.2(4) . . . . ?
P2 C30 C35 C34 178.9(2) . . . . ?
C27 C26 N1 C1 -164.48(19) . . . . ?
C25 C26 N1 C1 15.6(3) . . . . ?
C27 C26 N1 Ti1 29.3(2) . . . . ?
C25 C26 N1 Ti1 -150.61(16) . . . . ?
C6 C1 N1 C26 94.3(2) . . . . ?
C2 C1 N1 C26 -89.1(2) . . . . ?
C6 C1 N1 Ti1 -101.7(2) . . . . ?
C2 C1 N1 Ti1 74.9(2) . . . . ?
C27 C28 N2 C13 173.1(2) . . . . ?
C29 C28 N2 C13 -4.9(3) . . . . ?
C27 C28 N2 Ti1 -21.1(3) . . . . ?
C29 C28 N2 Ti1 160.87(16) . . . . ?
C14 C13 N2 C28 -99.5(2) . . . . ?
C18 C13 N2 C28 79.5(3) . . . . ?
C14 C13 N2 Ti1 97.7(2) . . . . ?
C18 C13 N2 Ti1 -83.2(2) . . . . ?
C35 C30 P2 C37 -91.6(2) . . . . ?
C31 C30 P2 C37 87.5(2) . . . . ?
C35 C30 P2 P1 148.30(19) . . . . ?
C31 C30 P2 P1 -32.6(2) . . . . ?
C35 C30 P2 Ti1 81.0(2) . . . . ?
C31 C30 P2 Ti1 -100.0(2) . . . . ?
C39 C37 P2 C30 -68.3(2) . . . . ?
C38 C37 P2 C30 52.4(2) . . . . ?
C40 C37 P2 C30 172.4(2) . . . . ?
C39 C37 P2 P1 51.2(2) . . . . ?
C38 C37 P2 P1 171.90(18) . . . . ?
C40 C37 P2 P1 -68.1(2) . . . . ?
C39 C37 P2 Ti1 118.93(18) . . . . ?
C38 C37 P2 Ti1 -120.41(19) . . . . ?
C40 C37 P2 Ti1 -0.4(3) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
