# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_l1155a
_database_code_depnum_ccdc_archive 'CCDC 2303876'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C26 H44 Cl3 N2 P2 Ti, C4 H8 Cl5 O Ti, 2(C H2 Cl2)'
_chemical_formula_sum            'C32 H56 Cl12 N2 O P2 Ti2'
_chemical_formula_weight         1067.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.6830(8)
_cell_length_b                   38.907(4)
_cell_length_c                   13.2918(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.154(4)
_cell_angle_gamma                90
_cell_volume                     4809.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11487
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      23.04

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' -0.0462257 0.0225463 -0.0252453 0.0663514 0.0117241 0.0616559
0.0708552 0.0037302 -0.0411967

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.094
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33576
_diffrn_reflns_av_unetI/netI     0.1316
_diffrn_reflns_av_R_equivalents  0.1886
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.679
_diffrn_reflns_theta_max         23.014
_diffrn_reflns_theta_full        23.014
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measured_fraction_theta_full 0.847
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_Laue_measured_fraction_full 0.847
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_point_group_measured_fraction_full 0.847
_reflns_number_total             5689
_reflns_number_gt                3104
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1241P)²+114.9012P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5689
_refine_ls_number_parameters     553
_refine_ls_number_restraints     1097
_refine_ls_R_factor_all          0.1900
_refine_ls_R_factor_gt           0.1107
_refine_ls_wR_factor_ref         0.3155
_refine_ls_wR_factor_gt          0.2692
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.4146(3) 0.16543(7) 0.7499(2) 0.0174(7) Uani 1 1 d . U . . .
Cl11 Cl 0.4086(5) 0.22429(10) 0.7501(3) 0.0296(11) Uani 1 1 d . U . . .
Cl21 Cl 0.5817(5) 0.16158(11) 0.6621(3) 0.0272(11) Uani 1 1 d . U . . .
Cl31 Cl 0.2487(5) 0.15920(11) 0.8407(3) 0.0268(11) Uani 1 1 d . U . . .
P11 P 0.6381(4) 0.17147(10) 0.9474(3) 0.0193(11) Uani 1 1 d D U . . .
P21 P 0.1891(4) 0.17028(10) 0.5537(3) 0.0178(10) Uani 1 1 d D U . . .
N11 N 0.4916(13) 0.1169(3) 0.8285(8) 0.013(3) Uani 1 1 d D U . . .
N21 N 0.3449(13) 0.1165(3) 0.6715(8) 0.021(3) Uani 1 1 d D U . . .
C11 C 0.6307(18) 0.1282(3) 1.0029(10) 0.023(4) Uani 1 1 d D U . . .
H11A H 0.728766 0.120851 1.042227 0.027 Uiso 1 1 calc R U . . .
H11B H 0.570809 0.128888 1.052352 0.027 Uiso 1 1 calc R U . . .
C21 C 0.5688(17) 0.1030(3) 0.9180(9) 0.021(3) Uani 1 1 d D U . . .
C31 C 0.5805(17) 0.0670(3) 0.9268(10) 0.019(3) Uani 1 1 d D U . . .
H31 H 0.640170 0.057168 0.989197 0.023 Uiso 1 1 calc R U . . .
C41 C 0.5074(18) 0.0457(4) 0.8469(10) 0.028(4) Uani 1 1 d D U . . .
H41 H 0.515133 0.021477 0.854332 0.034 Uiso 1 1 calc R U . . .
C51 C 0.4191(16) 0.0609(4) 0.7521(8) 0.021(3) Uani 1 1 d D U . . .
C61 C 0.4184(15) 0.0961(4) 0.7504(8) 0.016(3) Uani 1 1 d D U . . .
C71 C 0.3303(18) 0.0448(4) 0.6592(10) 0.030(4) Uani 1 1 d D U . . .
H71 H 0.322552 0.020501 0.653521 0.036 Uiso 1 1 calc R U . . .
C81 C 0.2567(18) 0.0659(3) 0.5790(11) 0.030(4) Uani 1 1 d D U . . .
H81 H 0.199376 0.055538 0.516506 0.036 Uiso 1 1 calc R U . . .
C91 C 0.2626(17) 0.1020(3) 0.5851(9) 0.022(3) Uani 1 1 d D U . . .
C101 C 0.1997(19) 0.1269(3) 0.4998(10) 0.024(4) Uani 1 1 d D U . . .
H10A H 0.102216 0.119245 0.460445 0.029 Uiso 1 1 calc R U . . .
H10B H 0.259860 0.127744 0.450604 0.029 Uiso 1 1 calc R U . . .
C111 C 0.8286(11) 0.1730(3) 0.9363(7) 0.029(3) Uani 1 1 d D U . . .
C121 C 0.8612(15) 0.1397(3) 0.8854(11) 0.033(4) Uani 1 1 d D U . . .
H12A H 0.791884 0.136947 0.816381 0.050 Uiso 1 1 calc R U . . .
H12B H 0.958736 0.140803 0.877362 0.050 Uiso 1 1 calc R U . . .
H12C H 0.853897 0.120068 0.929808 0.050 Uiso 1 1 calc R U . . .
C131 C 0.9385(14) 0.1766(4) 1.0437(9) 0.048(5) Uani 1 1 d D U . . .
H13A H 0.927699 0.157319 1.088506 0.072 Uiso 1 1 calc R U . . .
H13B H 1.035845 0.176393 1.035241 0.072 Uiso 1 1 calc R U . . .
H13C H 0.922212 0.198249 1.076094 0.072 Uiso 1 1 calc R U . . .
C141 C 0.8469(16) 0.2032(3) 0.8672(11) 0.042(5) Uani 1 1 d D U . . .
H14A H 0.776989 0.201171 0.798164 0.063 Uiso 1 1 calc R U . . .
H14B H 0.830848 0.224855 0.900019 0.063 Uiso 1 1 calc R U . . .
H14C H 0.944481 0.202999 0.859166 0.063 Uiso 1 1 calc R U . . .
C151 C 0.6129(12) 0.2018(3) 1.0518(8) 0.031(3) Uani 1 1 d D U . . .
C161 C 0.6961(16) 0.1901(4) 1.1618(8) 0.037(5) Uani 1 1 d D U . . .
H16A H 0.665109 0.166951 1.174521 0.055 Uiso 1 1 calc R U . . .
H16B H 0.799274 0.189941 1.167741 0.055 Uiso 1 1 calc R U . . .
H16C H 0.677246 0.206022 1.213646 0.055 Uiso 1 1 calc R U . . .
C171 C 0.6620(18) 0.2380(3) 1.0327(11) 0.045(5) Uani 1 1 d D U . . .
H17A H 0.609056 0.245629 0.962284 0.068 Uiso 1 1 calc R U . . .
H17B H 0.643208 0.253801 1.084760 0.068 Uiso 1 1 calc R U . . .
H17C H 0.765235 0.237721 1.038855 0.068 Uiso 1 1 calc R U . . .
C181 C 0.4522(13) 0.2028(4) 1.0457(12) 0.043(4) Uani 1 1 d D U . . .
H18A H 0.419844 0.179723 1.057832 0.064 Uiso 1 1 calc R U . . .
H18B H 0.436876 0.218553 1.099165 0.064 Uiso 1 1 calc R U . . .
H18C H 0.397339 0.210851 0.976162 0.064 Uiso 1 1 calc R U . . .
C191 C 0.2104(11) 0.1996(3) 0.4456(7) 0.028(3) Uani 1 1 d D U . . .
C201 C 0.3701(12) 0.2003(4) 0.4482(11) 0.036(4) Uani 1 1 d D U . . .
H20A H 0.401908 0.177047 0.437559 0.054 Uiso 1 1 calc R U . . .
H20B H 0.382996 0.215424 0.392464 0.054 Uiso 1 1 calc R U . . .
H20C H 0.427212 0.209037 0.516271 0.054 Uiso 1 1 calc R U . . .
C211 C 0.1619(17) 0.2360(3) 0.4623(11) 0.040(5) Uani 1 1 d D U . . .
H21A H 0.216856 0.244335 0.531393 0.060 Uiso 1 1 calc R U . . .
H21B H 0.178438 0.251227 0.407994 0.060 Uiso 1 1 calc R U . . .
H21C H 0.059211 0.235854 0.458066 0.060 Uiso 1 1 calc R U . . .
C221 C 0.1235(16) 0.1870(4) 0.3374(8) 0.036(5) Uani 1 1 d D U . . .
H22A H 0.153781 0.163644 0.325842 0.054 Uiso 1 1 calc R U . . .
H22B H 0.020980 0.186974 0.333528 0.054 Uiso 1 1 calc R U . . .
H22C H 0.140207 0.202348 0.283455 0.054 Uiso 1 1 calc R U . . .
C231 C 0.0008(11) 0.1729(3) 0.5685(7) 0.026(3) Uani 1 1 d D U . . .
C241 C -0.0296(16) 0.1398(3) 0.6214(11) 0.041(5) Uani 1 1 d D U . . .
H24A H 0.043993 0.136811 0.688398 0.061 Uiso 1 1 calc R U . . .
H24B H -0.124499 0.141390 0.633841 0.061 Uiso 1 1 calc R U . . .
H24C H -0.027563 0.120120 0.575905 0.061 Uiso 1 1 calc R U . . .
C251 C -0.0099(16) 0.2034(3) 0.6391(10) 0.037(5) Uani 1 1 d D U . . .
H25A H 0.064183 0.201198 0.706171 0.056 Uiso 1 1 calc R U . . .
H25B H 0.004535 0.224845 0.604845 0.056 Uiso 1 1 calc R U . . .
H25C H -0.105085 0.203537 0.651349 0.056 Uiso 1 1 calc R U . . .
C261 C -0.1156(13) 0.1768(4) 0.4645(9) 0.032(4) Uani 1 1 d D U . . .
H26A H -0.098098 0.197822 0.429358 0.048 Uiso 1 1 calc R U . . .
H26B H -0.113124 0.156907 0.419807 0.048 Uiso 1 1 calc R U . . .
H26C H -0.210060 0.178177 0.477743 0.048 Uiso 1 1 calc R U . . .
Ti2 Ti 0.9277(3) 0.05146(7) 0.24779(19) 0.0215(8) Uani 1 1 d . U . . .
Cl12 Cl 0.8678(5) 0.10697(11) 0.2611(3) 0.0409(13) Uani 1 1 d . U . . .
Cl22 Cl 1.1713(5) 0.06350(14) 0.3041(3) 0.0474(14) Uani 1 1 d . U . . .
Cl32 Cl 0.9238(5) 0.03857(13) 0.4151(3) 0.0388(13) Uani 1 1 d . U . . .
Cl42 Cl 0.6920(5) 0.03320(11) 0.1879(3) 0.0322(11) Uani 1 1 d . U . . .
Cl52 Cl 0.9340(5) 0.05785(12) 0.0753(3) 0.0329(12) Uani 1 1 d . U . . .
O12 O 0.9913(14) 0.0000(3) 0.2343(8) 0.041(3) Uani 1 1 d D U . . .
C12A C 1.087(3) -0.0219(6) 0.3142(17) 0.048(7) Uani 0.612(18) 1 d D U P A 1
H12D H 1.041812 -0.027431 0.370441 0.058 Uiso 0.612(18) 1 calc R U P A 1
H12E H 1.179305 -0.009965 0.345866 0.058 Uiso 0.612(18) 1 calc R U P A 1
C22A C 1.113(3) -0.0541(5) 0.2606(19) 0.048(7) Uani 0.612(18) 1 d D U P A 1
H22D H 1.128184 -0.073954 0.309105 0.058 Uiso 0.612(18) 1 calc R U P A 1
H22E H 1.197755 -0.051629 0.233423 0.058 Uiso 0.612(18) 1 calc R U P A 1
C32A C 0.978(3) -0.0585(5) 0.173(2) 0.053(7) Uani 0.612(18) 1 d D U P A 1
H32A H 0.998747 -0.070415 0.112910 0.064 Uiso 0.612(18) 1 calc R U P A 1
H32B H 0.905876 -0.071837 0.196309 0.064 Uiso 0.612(18) 1 calc R U P A 1
C42A C 0.927(3) -0.0227(5) 0.1440(17) 0.045(6) Uani 0.612(18) 1 d D U P A 1
H42A H 0.956440 -0.015009 0.081985 0.054 Uiso 0.612(18) 1 calc R U P A 1
H42B H 0.820839 -0.021751 0.126646 0.054 Uiso 0.612(18) 1 calc R U P A 1
C12B C 0.961(5) -0.0324(6) 0.281(4) 0.059(8) Uani 0.388(18) 1 d D U P A 2
H12F H 0.856897 -0.037274 0.259761 0.070 Uiso 0.388(18) 1 calc R U P A 2
H12G H 0.994744 -0.031101 0.358430 0.070 Uiso 0.388(18) 1 calc R U P A 2
C22B C 1.041(5) -0.0601(5) 0.242(4) 0.063(9) Uani 0.388(18) 1 d D U P A 2
H22F H 1.072925 -0.078356 0.295023 0.076 Uiso 0.388(18) 1 calc R U P A 2
H22G H 0.979841 -0.070420 0.176601 0.076 Uiso 0.388(18) 1 calc R U P A 2
C32B C 1.167(4) -0.0420(9) 0.222(4) 0.062(9) Uani 0.388(18) 1 d D U P A 2
H32C H 1.249736 -0.042008 0.285720 0.074 Uiso 0.388(18) 1 calc R U P A 2
H32D H 1.196345 -0.053090 0.164290 0.074 Uiso 0.388(18) 1 calc R U P A 2
C42B C 1.116(4) -0.0062(8) 0.193(4) 0.055(8) Uani 0.388(18) 1 d D U P A 2
H42C H 1.193096 0.010521 0.223676 0.067 Uiso 0.388(18) 1 calc R U P A 2
H42D H 1.086904 -0.003418 0.115994 0.067 Uiso 0.388(18) 1 calc R U P A 2
Cl13 Cl 0.5788(12) 0.1021(3) 0.4852(8) 0.069(4) Uani 0.649(13) 1 d D U P B 3
Cl23 Cl 0.5466(14) 0.0287(3) 0.4561(10) 0.113(5) Uani 0.649(13) 1 d D U P B 3
C13 C 0.559(4) 0.0681(4) 0.3960(14) 0.062(10) Uani 0.649(13) 1 d D U P B 3
H13D H 0.471405 0.071739 0.337358 0.075 Uiso 0.649(13) 1 calc R U P B 3
H13E H 0.642621 0.067634 0.366709 0.075 Uiso 0.649(13) 1 calc R U P B 3
Cl33 Cl 0.488(3) 0.1194(5) 0.3028(17) 0.100(8) Uani 0.351(13) 1 d D U P B 4
Cl43 Cl 0.573(4) 0.0814(9) 0.500(2) 0.144(13) Uani 0.351(13) 1 d D U P B 4
C23 C 0.597(9) 0.087(2) 0.375(4) 0.14(4) Uani 0.351(13) 1 d D U P B 4
H23A H 0.698588 0.092554 0.382487 0.166 Uiso 0.351(13) 1 calc R U P B 4
H23B H 0.574460 0.065030 0.336372 0.166 Uiso 0.351(13) 1 calc R U P B 4
Cl14 Cl 0.3650(13) 0.1340(3) 0.2040(8) 0.081(4) Uani 0.583(11) 1 d D U P C 5
Cl24 Cl 0.3397(13) 0.0740(4) 0.0751(8) 0.069(4) Uani 0.583(11) 1 d D U P C 5
C14 C 0.253(2) 0.1112(5) 0.0998(19) 0.049(9) Uani 0.583(11) 1 d D U P C 5
H14D H 0.227560 0.125830 0.036336 0.059 Uiso 0.583(11) 1 calc R U P C 5
H14E H 0.163195 0.104868 0.116857 0.059 Uiso 0.583(11) 1 calc R U P C 5
Cl34 Cl 0.2574(15) 0.0961(3) -0.0021(11) 0.061(5) Uani 0.417(11) 1 d D U P C 6
Cl44 Cl 0.2666(17) 0.0222(3) 0.0147(12) 0.076(5) Uani 0.417(11) 1 d D U P C 6
C24 C 0.303(9) 0.0610(4) 0.0834(17) 0.08(3) Uani 0.417(11) 1 d D U P C 6
H24D H 0.406563 0.062108 0.121423 0.099 Uiso 0.417(11) 1 calc R U P C 6
H24E H 0.247586 0.062075 0.135655 0.099 Uiso 0.417(11) 1 calc R U P C 6


_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 N21 2.185(11) . ?
Ti1 N11 2.187(11) . ?
Ti1 Cl21 2.248(5) . ?
Ti1 Cl31 2.275(5) . ?
Ti1 Cl11 2.291(4) . ?
Ti1 C61 2.697(14) . ?
Ti1 P21 2.904(4) . ?
Ti1 P11 2.910(4) . ?
P11 C11 1.848(12) . ?
P11 C151 1.889(10) . ?
P11 C111 1.892(10) . ?
P21 C101 1.846(12) . ?
P21 C191 1.889(10) . ?
P21 C231 1.891(10) . ?
N11 C21 1.331(13) . ?
N11 C61 1.350(12) . ?
N21 C91 1.328(14) . ?
N21 C61 1.349(12) . ?
C11 C21 1.488(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C21 C31 1.409(15) . ?
C31 C41 1.376(15) . ?
C31 H31 0.9500 . ?
C41 C51 1.439(13) . ?
C41 H41 0.9500 . ?
C51 C61 1.37(2) . ?
C51 C71 1.437(13) . ?
C71 C81 1.376(16) . ?
C71 H71 0.9500 . ?
C81 C91 1.407(15) . ?
C81 H81 0.9500 . ?
C91 C101 1.488(15) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C111 C131 1.531(8) . ?
C111 C141 1.533(8) . ?
C111 C121 1.534(8) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C151 C171 1.529(8) . ?
C151 C161 1.529(8) . ?
C151 C181 1.536(9) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C191 C211 1.529(8) . ?
C191 C221 1.530(8) . ?
C191 C201 1.537(8) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C231 C261 1.528(8) . ?
C231 C241 1.533(8) . ?
C231 C251 1.534(8) . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C251 H25A 0.9800 . ?
C251 H25B 0.9800 . ?
C251 H25C 0.9800 . ?
C261 H26A 0.9800 . ?
C261 H26B 0.9800 . ?
C261 H26C 0.9800 . ?
Ti2 O12 2.115(12) . ?
Ti2 Cl12 2.256(5) . ?
Ti2 Cl32 2.290(5) . ?
Ti2 Cl42 2.310(5) . ?
Ti2 Cl22 2.316(6) . ?
Ti2 Cl52 2.324(5) . ?
O12 C12B 1.472(19) . ?
O12 C12A 1.474(18) . ?
O12 C42B 1.474(19) . ?
O12 C42A 1.480(18) . ?
C12A C22A 1.495(18) . ?
C12A H12D 0.9900 . ?
C12A H12E 0.9900 . ?
C22A C32A 1.496(18) . ?
C22A H22D 0.9900 . ?
C22A H22E 0.9900 . ?
C32A C42A 1.494(18) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C12B C22B 1.498(19) . ?
C12B H12F 0.9900 . ?
C12B H12G 0.9900 . ?
C22B C32B 1.494(19) . ?
C22B H22F 0.9900 . ?
C22B H22G 0.9900 . ?
C32B C42B 1.493(19) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
Cl13 C13 1.752(10) . ?
Cl23 C13 1.748(10) . ?
C13 H13D 0.9900 . ?
C13 H13E 0.9900 . ?
Cl33 C23 1.750(10) . ?
Cl43 C23 1.750(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
Cl14 C14 1.746(10) . ?
Cl24 C14 1.748(10) . ?
C14 H14D 0.9900 . ?
C14 H14E 0.9900 . ?
Cl34 C24 1.754(10) . ?
Cl44 C24 1.748(10) . ?
C24 H24D 0.9900 . ?
C24 H24E 0.9900 . ?

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
N21 Ti1 N11 59.6(4) . . ?
N21 Ti1 Cl21 82.3(4) . . ?
N11 Ti1 Cl21 89.5(4) . . ?
N21 Ti1 Cl31 89.4(4) . . ?
N11 Ti1 Cl31 81.5(3) . . ?
Cl21 Ti1 Cl31 170.0(2) . . ?
N21 Ti1 Cl11 150.1(3) . . ?
N11 Ti1 Cl11 150.3(3) . . ?
Cl21 Ti1 Cl11 95.12(19) . . ?
Cl31 Ti1 Cl11 94.82(19) . . ?
N21 Ti1 C61 29.8(2) . . ?
N11 Ti1 C61 29.8(2) . . ?
Cl21 Ti1 C61 85.6(4) . . ?
Cl31 Ti1 C61 84.5(4) . . ?
Cl11 Ti1 C61 179.3(4) . . ?
N21 Ti1 P21 64.7(3) . . ?
N11 Ti1 P21 123.8(3) . . ?
Cl21 Ti1 P21 90.46(15) . . ?
Cl31 Ti1 P21 91.04(16) . . ?
Cl11 Ti1 P21 85.59(15) . . ?
C61 Ti1 P21 94.2(2) . . ?
N21 Ti1 P11 123.6(3) . . ?
N11 Ti1 P11 64.5(3) . . ?
Cl21 Ti1 P11 90.65(16) . . ?
Cl31 Ti1 P11 89.29(15) . . ?
Cl11 Ti1 P11 86.03(15) . . ?
C61 Ti1 P11 94.2(2) . . ?
P21 Ti1 P11 171.62(15) . . ?
C11 P11 C151 104.4(6) . . ?
C11 P11 C111 101.9(6) . . ?
C151 P11 C111 111.5(5) . . ?
C11 P11 Ti1 100.7(4) . . ?
C151 P11 Ti1 119.8(4) . . ?
C111 P11 Ti1 115.4(3) . . ?
C101 P21 C191 103.1(6) . . ?
C101 P21 C231 104.4(7) . . ?
C191 P21 C231 111.1(5) . . ?
C101 P21 Ti1 100.4(5) . . ?
C191 P21 Ti1 120.6(4) . . ?
C231 P21 Ti1 114.6(3) . . ?
C21 N11 C61 119.3(11) . . ?
C21 N11 Ti1 144.0(9) . . ?
C61 N11 Ti1 96.5(7) . . ?
C91 N21 C61 118.8(12) . . ?
C91 N21 Ti1 144.5(9) . . ?
C61 N21 Ti1 96.6(7) . . ?
C21 C11 P11 110.4(9) . . ?
C21 C11 H11A 109.6 . . ?
P11 C11 H11A 109.6 . . ?
C21 C11 H11B 109.6 . . ?
P11 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N11 C21 C31 119.3(11) . . ?
N11 C21 C11 114.8(11) . . ?
C31 C21 C11 125.8(10) . . ?
C41 C31 C21 121.5(12) . . ?
C41 C31 H31 119.3 . . ?
C21 C31 H31 119.3 . . ?
C31 C41 C51 118.8(13) . . ?
C31 C41 H41 120.6 . . ?
C51 C41 H41 120.6 . . ?
C61 C51 C71 115.0(11) . . ?
C61 C51 C41 115.1(10) . . ?
C71 C51 C41 129.9(14) . . ?
N21 C61 N11 107.2(12) . . ?
N21 C61 C51 126.9(10) . . ?
N11 C61 C51 125.9(10) . . ?
N21 C61 Ti1 53.6(7) . . ?
N11 C61 Ti1 53.7(7) . . ?
C51 C61 Ti1 178.9(11) . . ?
C81 C71 C51 117.6(14) . . ?
C81 C71 H71 121.2 . . ?
C51 C71 H71 121.2 . . ?
C71 C81 C91 123.1(13) . . ?
C71 C81 H81 118.5 . . ?
C91 C81 H81 118.5 . . ?
N21 C91 C81 118.6(12) . . ?
N21 C91 C101 113.6(11) . . ?
C81 C91 C101 127.3(11) . . ?
C91 C101 P21 110.9(9) . . ?
C91 C101 H10A 109.5 . . ?
P21 C101 H10A 109.5 . . ?
C91 C101 H10B 109.5 . . ?
P21 C101 H10B 109.5 . . ?
H10A C101 H10B 108.1 . . ?
C131 C111 C141 108.8(8) . . ?
C131 C111 C121 108.3(8) . . ?
C141 C111 C121 108.2(8) . . ?
C131 C111 P11 111.7(8) . . ?
C141 C111 P11 110.3(7) . . ?
C121 C111 P11 109.5(7) . . ?
C111 C121 H12A 109.5 . . ?
C111 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C111 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C111 C131 H13A 109.5 . . ?
C111 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C111 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C111 C141 H14A 109.5 . . ?
C111 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C111 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C171 C151 C161 109.1(8) . . ?
C171 C151 C181 109.0(8) . . ?
C161 C151 C181 108.3(8) . . ?
C171 C151 P11 110.1(7) . . ?
C161 C151 P11 112.1(7) . . ?
C181 C151 P11 108.3(7) . . ?
C151 C161 H16A 109.5 . . ?
C151 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C151 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C151 C171 H17A 109.5 . . ?
C151 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C151 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C151 C181 H18A 109.5 . . ?
C151 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C151 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C211 C191 C221 108.8(8) . . ?
C211 C191 C201 109.1(8) . . ?
C221 C191 C201 108.3(8) . . ?
C211 C191 P21 110.3(7) . . ?
C221 C191 P21 112.0(7) . . ?
C201 C191 P21 108.4(7) . . ?
C191 C201 H20A 109.5 . . ?
C191 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C191 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C191 C211 H21A 109.5 . . ?
C191 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
C191 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C191 C221 H22A 109.5 . . ?
C191 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C191 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C261 C231 C241 108.2(8) . . ?
C261 C231 C251 108.5(8) . . ?
C241 C231 C251 108.3(8) . . ?
C261 C231 P21 113.6(7) . . ?
C241 C231 P21 108.5(7) . . ?
C251 C231 P21 109.6(7) . . ?
C231 C241 H24A 109.5 . . ?
C231 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C231 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C231 C251 H25A 109.5 . . ?
C231 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C231 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C231 C261 H26A 109.5 . . ?
C231 C261 H26B 109.5 . . ?
H26A C261 H26B 109.5 . . ?
C231 C261 H26C 109.5 . . ?
H26A C261 H26C 109.5 . . ?
H26B C261 H26C 109.5 . . ?
O12 Ti2 Cl12 177.8(4) . . ?
O12 Ti2 Cl32 87.7(3) . . ?
Cl12 Ti2 Cl32 93.4(2) . . ?
O12 Ti2 Cl42 87.9(4) . . ?
Cl12 Ti2 Cl42 94.1(2) . . ?
Cl32 Ti2 Cl42 89.20(19) . . ?
O12 Ti2 Cl22 85.7(4) . . ?
Cl12 Ti2 Cl22 92.4(2) . . ?
Cl32 Ti2 Cl22 91.19(18) . . ?
Cl42 Ti2 Cl22 173.5(2) . . ?
O12 Ti2 Cl52 86.0(3) . . ?
Cl12 Ti2 Cl52 93.02(19) . . ?
Cl32 Ti2 Cl52 173.5(2) . . ?
Cl42 Ti2 Cl52 89.29(17) . . ?
Cl22 Ti2 Cl52 89.60(19) . . ?
C12B O12 C42B 107.1(17) . . ?
C12A O12 C42A 106.1(15) . . ?
C12B O12 Ti2 132.8(14) . . ?
C12A O12 Ti2 128.8(11) . . ?
C42B O12 Ti2 118.2(15) . . ?
C42A O12 Ti2 124.5(11) . . ?
O12 C12A C22A 107.3(13) . . ?
O12 C12A H12D 110.3 . . ?
C22A C12A H12D 110.3 . . ?
O12 C12A H12E 110.3 . . ?
C22A C12A H12E 110.3 . . ?
H12D C12A H12E 108.5 . . ?
C12A C22A C32A 104.0(12) . . ?
C12A C22A H22D 111.0 . . ?
C32A C22A H22D 111.0 . . ?
C12A C22A H22E 111.0 . . ?
C32A C22A H22E 111.0 . . ?
H22D C22A H22E 109.0 . . ?
C42A C32A C22A 104.5(11) . . ?
C42A C32A H32A 110.9 . . ?
C22A C32A H32A 110.9 . . ?
C42A C32A H32B 110.9 . . ?
C22A C32A H32B 110.9 . . ?
H32A C32A H32B 108.9 . . ?
O12 C42A C32A 108.2(13) . . ?
O12 C42A H42A 110.1 . . ?
C32A C42A H42A 110.1 . . ?
O12 C42A H42B 110.1 . . ?
C32A C42A H42B 110.1 . . ?
H42A C42A H42B 108.4 . . ?
O12 C12B C22B 106.8(15) . . ?
O12 C12B H12F 110.4 . . ?
C22B C12B H12F 110.4 . . ?
O12 C12B H12G 110.4 . . ?
C22B C12B H12G 110.4 . . ?
H12F C12B H12G 108.6 . . ?
C32B C22B C12B 104.3(13) . . ?
C32B C22B H22F 110.9 . . ?
C12B C22B H22F 110.9 . . ?
C32B C22B H22G 110.9 . . ?
C12B C22B H22G 110.9 . . ?
H22F C22B H22G 108.9 . . ?
C42B C32B C22B 104.8(13) . . ?
C42B C32B H32C 110.8 . . ?
C22B C32B H32C 110.8 . . ?
C42B C32B H32D 110.8 . . ?
C22B C32B H32D 110.8 . . ?
H32C C32B H32D 108.9 . . ?
O12 C42B C32B 107.7(14) . . ?
O12 C42B H42C 110.2 . . ?
C32B C42B H42C 110.2 . . ?
O12 C42B H42D 110.2 . . ?
C32B C42B H42D 110.2 . . ?
H42C C42B H42D 108.5 . . ?
Cl23 C13 Cl13 111.2(10) . . ?
Cl23 C13 H13D 109.4 . . ?
Cl13 C13 H13D 109.4 . . ?
Cl23 C13 H13E 109.4 . . ?
Cl13 C13 H13E 109.4 . . ?
H13D C13 H13E 108.0 . . ?
Cl33 C23 Cl43 113.4(13) . . ?
Cl33 C23 H23A 108.9 . . ?
Cl43 C23 H23A 108.9 . . ?
Cl33 C23 H23B 108.9 . . ?
Cl43 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
Cl14 C14 Cl24 110.2(10) . . ?
Cl14 C14 H14D 109.6 . . ?
Cl24 C14 H14D 109.6 . . ?
Cl14 C14 H14E 109.6 . . ?
Cl24 C14 H14E 109.6 . . ?
H14D C14 H14E 108.1 . . ?
Cl44 C24 Cl34 110.9(11) . . ?
Cl44 C24 H24D 109.5 . . ?
Cl34 C24 H24D 109.5 . . ?
Cl44 C24 H24E 109.5 . . ?
Cl34 C24 H24E 109.5 . . ?
H24D C24 H24E 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C151 P11 C11 C21 148.6(11) . . . . ?
C111 P11 C11 C21 -95.3(12) . . . . ?
Ti1 P11 C11 C21 23.8(13) . . . . ?
C61 N11 C21 C31 4(2) . . . . ?
Ti1 N11 C21 C31 178.0(12) . . . . ?
C61 N11 C21 C11 -173.0(14) . . . . ?
Ti1 N11 C21 C11 1(3) . . . . ?
P11 C11 C21 N11 -20.4(19) . . . . ?
P11 C11 C21 C31 162.5(14) . . . . ?
N11 C21 C31 C41 -4(2) . . . . ?
C11 C21 C31 C41 173.3(17) . . . . ?
C21 C31 C41 C51 1(3) . . . . ?
C31 C41 C51 C61 1(2) . . . . ?
C31 C41 C51 C71 -178.3(17) . . . . ?
C91 N21 C61 N11 -179.4(14) . . . . ?
Ti1 N21 C61 N11 -0.9(13) . . . . ?
C91 N21 C61 C51 0(2) . . . . ?
Ti1 N21 C61 C51 178.8(15) . . . . ?
C91 N21 C61 Ti1 -178.5(17) . . . . ?
C21 N11 C61 N21 177.2(14) . . . . ?
Ti1 N11 C61 N21 0.9(13) . . . . ?
C21 N11 C61 C51 -2(2) . . . . ?
Ti1 N11 C61 C51 -178.8(14) . . . . ?
C21 N11 C61 Ti1 176.3(16) . . . . ?
C71 C51 C61 N21 0(2) . . . . ?
C41 C51 C61 N21 -179.8(16) . . . . ?
C71 C51 C61 N11 179.1(16) . . . . ?
C41 C51 C61 N11 0(2) . . . . ?
C61 C51 C71 C81 1(2) . . . . ?
C41 C51 C71 C81 -179.8(18) . . . . ?
C51 C71 C81 C91 -1(3) . . . . ?
C61 N21 C91 C81 -1(2) . . . . ?
Ti1 N21 C91 C81 -178.0(14) . . . . ?
C61 N21 C91 C101 -173.8(14) . . . . ?
Ti1 N21 C91 C101 9(3) . . . . ?
C71 C81 C91 N21 1(3) . . . . ?
C71 C81 C91 C101 173.4(18) . . . . ?
N21 C91 C101 P21 -24.0(19) . . . . ?
C81 C91 C101 P21 163.6(15) . . . . ?
C191 P21 C101 C91 149.5(12) . . . . ?
C231 P21 C101 C91 -94.3(12) . . . . ?
Ti1 P21 C101 C91 24.5(13) . . . . ?
C11 P11 C111 C131 -72.6(8) . . . . ?
C151 P11 C111 C131 38.2(9) . . . . ?
Ti1 P11 C111 C131 179.4(7) . . . . ?
C11 P11 C111 C141 166.2(8) . . . . ?
C151 P11 C111 C141 -83.0(8) . . . . ?
Ti1 P11 C111 C141 58.2(8) . . . . ?
C11 P11 C111 C121 47.3(8) . . . . ?
C151 P11 C111 C121 158.1(7) . . . . ?
Ti1 P11 C111 C121 -60.7(7) . . . . ?
C11 P11 C151 C171 162.6(9) . . . . ?
C111 P11 C151 C171 53.3(8) . . . . ?
Ti1 P11 C151 C171 -85.9(8) . . . . ?
C11 P11 C151 C161 41.0(10) . . . . ?
C111 P11 C151 C161 -68.3(9) . . . . ?
Ti1 P11 C151 C161 152.6(7) . . . . ?
C11 P11 C151 C181 -78.4(9) . . . . ?
C111 P11 C151 C181 172.3(7) . . . . ?
Ti1 P11 C151 C181 33.1(8) . . . . ?
C101 P21 C191 C211 163.8(9) . . . . ?
C231 P21 C191 C211 52.5(8) . . . . ?
Ti1 P21 C191 C211 -85.6(8) . . . . ?
C101 P21 C191 C221 42.5(10) . . . . ?
C231 P21 C191 C221 -68.8(8) . . . . ?
Ti1 P21 C191 C221 153.1(7) . . . . ?
C101 P21 C191 C201 -76.9(9) . . . . ?
C231 P21 C191 C201 171.8(7) . . . . ?
Ti1 P21 C191 C201 33.7(8) . . . . ?
C101 P21 C231 C261 -73.5(8) . . . . ?
C191 P21 C231 C261 36.9(9) . . . . ?
Ti1 P21 C231 C261 177.8(7) . . . . ?
C101 P21 C231 C241 46.8(8) . . . . ?
C191 P21 C231 C241 157.3(7) . . . . ?
Ti1 P21 C231 C241 -61.9(7) . . . . ?
C101 P21 C231 C251 164.9(8) . . . . ?
C191 P21 C231 C251 -84.6(8) . . . . ?
Ti1 P21 C231 C251 56.2(7) . . . . ?
C42A O12 C12A C22A 16(3) . . . . ?
Ti2 O12 C12A C22A -172.2(16) . . . . ?
O12 C12A C22A C32A -30(3) . . . . ?
C12A C22A C32A C42A 31(3) . . . . ?
C12A O12 C42A C32A 3(3) . . . . ?
Ti2 O12 C42A C32A -168.5(17) . . . . ?
C22A C32A C42A O12 -22(3) . . . . ?
C42B O12 C12B C22B -15(4) . . . . ?
Ti2 O12 C12B C22B -179(2) . . . . ?
O12 C12B C22B C32B 28(4) . . . . ?
C12B C22B C32B C42B -30(4) . . . . ?
C12B O12 C42B C32B -4(4) . . . . ?
Ti2 O12 C42B C32B 162(3) . . . . ?
C22B C32B C42B O12 21(5) . . . . ?

_refine_diff_density_max         1.585
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.169

####################################################################### 
# 
# 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_l1211a
_database_code_depnum_ccdc_archive 'CCDC 2303877'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H44 Cl4 N2 P2 Ti, 0.5(C6 H6), C5 H12'
_chemical_formula_sum            'C34 H59 Cl4 N2 P2 Ti'
_chemical_formula_weight         747.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.8812(14)
_cell_length_b                   16.6100(11)
_cell_length_c                   15.6315(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.688(3)
_cell_angle_gamma                90
_cell_volume                     4072.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19886
_cell_measurement_theta_min      1.32
_cell_measurement_theta_max      25.56

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0349167 0.0501927 0.0185274 -0.0526126 0.0332703 -0.0283936
-0.0086572 0.0002458 0.0598942

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             1588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.575
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56073
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_av_R_equivalents  0.1485
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.298
_diffrn_reflns_theta_max         25.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7587
_reflns_number_gt                4198
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0691P)²+14.6931P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7587
_refine_ls_number_parameters     446
_refine_ls_number_restraints     416
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.1987
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.59107(7) 0.17879(6) 0.16472(7) 0.0281(3) Uani 1 1 d . . . . .
Cl1 Cl 0.51917(11) 0.12783(10) 0.25132(11) 0.0423(4) Uani 1 1 d . . . . .
Cl2 Cl 0.71379(11) 0.12002(11) 0.24608(13) 0.0547(5) Uani 1 1 d . . . . .
Cl3 Cl 0.64686(10) 0.25685(9) 0.08117(11) 0.0374(4) Uani 1 1 d . . . . .
Cl4 Cl 0.53283(10) 0.09050(9) 0.05160(11) 0.0368(4) Uani 1 1 d . . . . .
P1 P 0.26079(10) 0.23534(10) -0.07346(12) 0.0332(4) Uani 1 1 d . . . . .
P2 P 0.81025(10) 0.37304(10) 0.43547(11) 0.0329(4) Uani 1 1 d . . . . .
N1 N 0.4870(3) 0.2719(3) 0.1217(3) 0.0232(11) Uani 1 1 d . . . . .
N2 N 0.5995(3) 0.2864(3) 0.2538(3) 0.0258(11) Uani 1 1 d . . . . .
C1 C 0.3782(3) 0.2535(3) -0.0324(4) 0.0277(13) Uani 1 1 d . . . . .
H1A H 0.407509 0.201070 -0.026968 0.033 Uiso 1 1 calc R U . . .
H1B H 0.390582 0.285665 -0.079331 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4143(4) 0.2962(4) 0.0580(4) 0.0289(14) Uani 1 1 d . . . . .
C3 C 0.3739(4) 0.3671(4) 0.0735(4) 0.0339(15) Uani 1 1 d . . . . .
H3 H 0.322312 0.384618 0.027126 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4069(4) 0.4102(4) 0.1525(5) 0.0357(15) Uani 1 1 d . . . . .
H4 H 0.378405 0.456809 0.161707 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4849(4) 0.3844(4) 0.2215(4) 0.0309(14) Uani 1 1 d . . . . .
C6 C 0.5224(3) 0.3167(3) 0.1995(4) 0.0248(13) Uani 1 1 d . . . . .
C7 C 0.5286(4) 0.4198(4) 0.3076(4) 0.0356(16) Uani 1 1 d . . . . .
H7 H 0.505174 0.464942 0.327254 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6059(4) 0.3883(4) 0.3632(4) 0.0375(16) Uani 1 1 d . . . . .
H8 H 0.635303 0.411208 0.422215 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6416(4) 0.3226(4) 0.3336(4) 0.0291(14) Uani 1 1 d . . . . .
C10 C 0.7284(4) 0.2916(4) 0.3929(4) 0.0354(15) Uani 1 1 d . . . . .
H10A H 0.747668 0.252339 0.357037 0.042 Uiso 1 1 calc R U . . .
H10B H 0.723974 0.262917 0.446455 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2534(3) 0.1280(4) -0.0399(4) 0.0378(15) Uani 1 1 d D U . . .
C12 C 0.2841(4) 0.0631(4) -0.0889(5) 0.0482(18) Uani 1 1 d D U . . .
H12A H 0.343207 0.074190 -0.081796 0.072 Uiso 1 1 calc R U . . .
H12B H 0.247931 0.062900 -0.154409 0.072 Uiso 1 1 calc R U . . .
H12C H 0.280938 0.010500 -0.061965 0.072 Uiso 1 1 calc R U . . .
C13 C 0.1600(3) 0.1119(4) -0.0530(5) 0.057(2) Uani 1 1 d D U . . .
H13A H 0.124907 0.111685 -0.118923 0.085 Uiso 1 1 calc R U . . .
H13B H 0.139905 0.154222 -0.022318 0.085 Uiso 1 1 calc R U . . .
H13C H 0.155555 0.059504 -0.026311 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3067(4) 0.1243(4) 0.0636(4) 0.0462(17) Uani 1 1 d D U . . .
H14A H 0.296658 0.072849 0.088531 0.069 Uiso 1 1 calc R U . . .
H14B H 0.290272 0.168636 0.094962 0.069 Uiso 1 1 calc R U . . .
H14C H 0.367315 0.129107 0.073367 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2331(3) 0.2442(3) -0.2023(4) 0.0400(15) Uani 1 1 d D U . . .
C16 C 0.2963(4) 0.2058(4) -0.2397(5) 0.054(2) Uani 1 1 d D U . . .
H16A H 0.274769 0.211629 -0.306817 0.082 Uiso 1 1 calc R U . . .
H16B H 0.302754 0.148505 -0.223581 0.082 Uiso 1 1 calc R U . . .
H16C H 0.351645 0.232682 -0.212657 0.082 Uiso 1 1 calc R U . . .
C17 C 0.1446(4) 0.2080(4) -0.2525(5) 0.060(2) Uani 1 1 d D U . . .
H17A H 0.104889 0.228804 -0.225325 0.090 Uiso 1 1 calc R U . . .
H17B H 0.147806 0.149194 -0.246545 0.090 Uiso 1 1 calc R U . . .
H17C H 0.124459 0.222687 -0.317782 0.090 Uiso 1 1 calc R U . . .
C18 C 0.2285(4) 0.3347(3) -0.2203(5) 0.0546(19) Uani 1 1 d D U . . .
H18A H 0.213698 0.344501 -0.286270 0.082 Uiso 1 1 calc R U . . .
H18B H 0.283936 0.359221 -0.185652 0.082 Uiso 1 1 calc R U . . .
H18C H 0.184875 0.358589 -0.200713 0.082 Uiso 1 1 calc R U . . .
C19 C 0.8924(4) 0.3185(4) 0.5330(5) 0.0524(19) Uani 1 1 d D U . . .
C20 C 0.9081(6) 0.2307(4) 0.5172(7) 0.120(4) Uani 1 1 d D U . . .
H20A H 0.934652 0.227135 0.471126 0.181 Uiso 1 1 calc R U . . .
H20B H 0.853776 0.201654 0.495076 0.181 Uiso 1 1 calc R U . . .
H20C H 0.946122 0.206781 0.575108 0.181 Uiso 1 1 calc R U . . .
C21 C 0.8586(5) 0.3238(6) 0.6115(5) 0.103(3) Uani 1 1 d D U . . .
H21A H 0.801451 0.300044 0.591444 0.155 Uiso 1 1 calc R U . . .
H21B H 0.855729 0.380418 0.627957 0.155 Uiso 1 1 calc R U . . .
H21C H 0.896881 0.294470 0.665244 0.155 Uiso 1 1 calc R U . . .
C22 C 0.9759(4) 0.3654(4) 0.5644(5) 0.054(2) Uani 1 1 d D U . . .
H22A H 1.014487 0.344267 0.623629 0.080 Uiso 1 1 calc R U . . .
H22B H 0.964464 0.422448 0.571105 0.080 Uiso 1 1 calc R U . . .
H22C H 1.002380 0.359724 0.518477 0.080 Uiso 1 1 calc R U . . .
C23 C 0.8459(4) 0.3883(4) 0.3376(4) 0.0490(18) Uani 1 1 d D U . . .
C24 C 0.8875(6) 0.3169(5) 0.3089(7) 0.093(3) Uani 1 1 d D U . . .
H24A H 0.848735 0.270640 0.294823 0.139 Uiso 1 1 calc R U . . .
H24B H 0.940818 0.302907 0.359271 0.139 Uiso 1 1 calc R U . . .
H24C H 0.899626 0.331311 0.254165 0.139 Uiso 1 1 calc R U . . .
C25 C 0.7663(4) 0.4158(5) 0.2577(5) 0.078(3) Uani 1 1 d D U . . .
H25A H 0.783076 0.440342 0.209877 0.117 Uiso 1 1 calc R U . . .
H25B H 0.735469 0.455468 0.279988 0.117 Uiso 1 1 calc R U . . .
H25C H 0.729401 0.369385 0.231989 0.117 Uiso 1 1 calc R U . . .
C26 C 0.9092(4) 0.4591(4) 0.3622(5) 0.058(2) Uani 1 1 d D U . . .
H26A H 0.922730 0.473561 0.308337 0.087 Uiso 1 1 calc R U . . .
H26B H 0.961540 0.443359 0.412903 0.087 Uiso 1 1 calc R U . . .
H26C H 0.883554 0.505473 0.380940 0.087 Uiso 1 1 calc R U . . .
C27 C 0.5250(4) 0.0690(4) 0.4691(5) 0.0406(17) Uani 1 1 d . . . . .
H27 H 0.541800 0.116952 0.447370 0.049 Uiso 1 1 calc R U . . .
C28 C 0.5717(4) 0.0410(4) 0.5548(5) 0.0420(17) Uani 1 1 d . . . . .
H28 H 0.621361 0.068964 0.592556 0.050 Uiso 1 1 calc R U . . .
C29 C 0.4533(4) 0.0278(4) 0.4136(5) 0.0422(17) Uani 1 1 d . . . . .
H29 H 0.421311 0.047201 0.353477 0.051 Uiso 1 1 calc R U . . .
C30A C 0.2436(10) 0.5566(11) 0.0121(12) 0.079(6) Uani 0.464(13) 1 d D U P A 1
H30A H 0.286830 0.551912 0.074348 0.119 Uiso 0.464(13) 1 calc R U P A 1
H30B H 0.265321 0.532669 -0.032203 0.119 Uiso 0.464(13) 1 calc R U P A 1
H30C H 0.230577 0.613610 -0.002844 0.119 Uiso 0.464(13) 1 calc R U P A 1
C31A C 0.1648(12) 0.5137(15) 0.0076(11) 0.112(8) Uani 0.464(13) 1 d D U P A 1
H31A H 0.144490 0.537469 0.053900 0.134 Uiso 0.464(13) 1 calc R U P A 1
H31B H 0.179174 0.456665 0.024591 0.134 Uiso 0.464(13) 1 calc R U P A 1
C32A C 0.0939(11) 0.5167(12) -0.0843(13) 0.117(8) Uani 0.464(13) 1 d D U P A 1
H32A H 0.058667 0.564920 -0.086873 0.140 Uiso 0.464(13) 1 calc R U P A 1
H32B H 0.118557 0.522597 -0.132406 0.140 Uiso 0.464(13) 1 calc R U P A 1
C33A C 0.0379(17) 0.4444(14) -0.105(2) 0.174(11) Uani 0.464(13) 1 d D U P A 1
H33A H 0.022529 0.432227 -0.051612 0.209 Uiso 0.464(13) 1 calc R U P A 1
H33B H 0.070523 0.397940 -0.114938 0.209 Uiso 0.464(13) 1 calc R U P A 1
C34A C -0.0419(17) 0.4532(19) -0.188(2) 0.169(13) Uani 0.464(13) 1 d D U P A 1
H34A H -0.075187 0.403376 -0.197675 0.254 Uiso 0.464(13) 1 calc R U P A 1
H34B H -0.075475 0.498080 -0.178968 0.254 Uiso 0.464(13) 1 calc R U P A 1
H34C H -0.027409 0.463742 -0.242389 0.254 Uiso 0.464(13) 1 calc R U P A 1
C30B C 0.1791(14) 0.4784(16) 0.0653(14) 0.169(10) Uani 0.536(13) 1 d D U P A 2
H30D H 0.212057 0.528277 0.072649 0.253 Uiso 0.536(13) 1 calc R U P A 2
H30E H 0.139680 0.483370 0.097887 0.253 Uiso 0.536(13) 1 calc R U P A 2
H30F H 0.217994 0.433248 0.090817 0.253 Uiso 0.536(13) 1 calc R U P A 2
C31B C 0.1301(13) 0.4640(14) -0.0338(13) 0.149(9) Uani 0.536(13) 1 d D U P A 2
H31C H 0.170688 0.460991 -0.066017 0.179 Uiso 0.536(13) 1 calc R U P A 2
H31D H 0.092577 0.510982 -0.058964 0.179 Uiso 0.536(13) 1 calc R U P A 2
C32B C 0.0765(14) 0.3898(11) -0.0559(14) 0.146(8) Uani 0.536(13) 1 d D U P A 2
H32C H 0.054960 0.378837 -0.006161 0.175 Uiso 0.536(13) 1 calc R U P A 2
H32D H 0.111243 0.343223 -0.060580 0.175 Uiso 0.536(13) 1 calc R U P A 2
C33B C 0.0028(15) 0.4013(14) -0.1457(16) 0.154(9) Uani 0.536(13) 1 d D U P A 2
H33C H 0.012094 0.368901 -0.194328 0.185 Uiso 0.536(13) 1 calc R U P A 2
H33D H -0.050447 0.382401 -0.139445 0.185 Uiso 0.536(13) 1 calc R U P A 2
C34B C -0.006(2) 0.4884(16) -0.173(2) 0.206(14) Uani 0.536(13) 1 d D U P A 2
H34D H -0.054128 0.495109 -0.231211 0.310 Uiso 0.536(13) 1 calc R U P A 2
H34E H -0.015926 0.520281 -0.124880 0.310 Uiso 0.536(13) 1 calc R U P A 2
H34F H 0.046501 0.506806 -0.179664 0.310 Uiso 0.536(13) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 Cl2 2.217(2) . ?
Ti1 Cl4 2.2267(18) . ?
Ti1 N2 2.238(5) . ?
Ti1 N1 2.248(5) . ?
Ti1 Cl3 2.2766(19) . ?
Ti1 Cl1 2.2885(19) . ?
Ti1 C6 2.711(6) . ?
P1 C1 1.869(6) . ?
P1 C11 1.877(6) . ?
P1 C15 1.897(6) . ?
P2 C23 1.857(7) . ?
P2 C10 1.871(6) . ?
P2 C19 1.872(7) . ?
N1 C2 1.326(7) . ?
N1 C6 1.361(7) . ?
N2 C9 1.329(7) . ?
N2 C6 1.361(7) . ?
C1 C2 1.495(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.425(8) . ?
C3 C4 1.356(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(8) . ?
C5 C7 1.404(8) . ?
C7 C8 1.375(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.506(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.519(6) . ?
C11 C14 1.534(6) . ?
C11 C13 1.536(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.528(6) . ?
C15 C17 1.531(6) . ?
C15 C16 1.531(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.519(6) . ?
C19 C22 1.524(6) . ?
C19 C21 1.536(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.527(6) . ?
C23 C25 1.528(6) . ?
C23 C26 1.539(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 1.360(9) . ?
C27 C29 1.381(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(9) 3_656 ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30A C31A 1.488(5) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C32A 1.492(5) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.487(5) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.490(5) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C30B C31B 1.482(5) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C32B 1.491(5) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.505(5) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.499(5) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ti1 Cl4 102.15(8) . . ?
Cl2 Ti1 N2 99.41(13) . . ?
Cl4 Ti1 N2 158.13(13) . . ?
Cl2 Ti1 N1 159.31(13) . . ?
Cl4 Ti1 N1 98.54(13) . . ?
N2 Ti1 N1 59.99(16) . . ?
Cl2 Ti1 Cl3 94.75(8) . . ?
Cl4 Ti1 Cl3 94.27(7) . . ?
N2 Ti1 Cl3 87.56(13) . . ?
N1 Ti1 Cl3 83.10(12) . . ?
Cl2 Ti1 Cl1 94.89(8) . . ?
Cl4 Ti1 Cl1 92.93(7) . . ?
N2 Ti1 Cl1 81.54(13) . . ?
N1 Ti1 Cl1 84.53(12) . . ?
Cl3 Ti1 Cl1 166.48(8) . . ?
Cl2 Ti1 C6 129.43(14) . . ?
Cl4 Ti1 C6 128.27(13) . . ?
N2 Ti1 C6 30.02(16) . . ?
N1 Ti1 C6 30.04(16) . . ?
Cl3 Ti1 C6 86.10(12) . . ?
Cl1 Ti1 C6 80.46(13) . . ?
C1 P1 C11 103.3(2) . . ?
C1 P1 C15 99.6(2) . . ?
C11 P1 C15 110.8(2) . . ?
C23 P2 C10 103.1(3) . . ?
C23 P2 C19 111.6(3) . . ?
C10 P2 C19 99.6(3) . . ?
C2 N1 C6 118.9(5) . . ?
C2 N1 Ti1 147.0(4) . . ?
C6 N1 Ti1 94.1(3) . . ?
C9 N2 C6 118.4(5) . . ?
C9 N2 Ti1 146.5(4) . . ?
C6 N2 Ti1 94.6(3) . . ?
C2 C1 P1 114.3(4) . . ?
C2 C1 H1A 108.7 . . ?
P1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
P1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
N1 C2 C3 119.5(5) . . ?
N1 C2 C1 120.4(5) . . ?
C3 C2 C1 119.9(5) . . ?
C4 C3 C2 122.0(6) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C7 116.7(5) . . ?
C6 C5 C4 115.6(5) . . ?
C7 C5 C4 127.7(6) . . ?
N1 C6 N2 111.0(5) . . ?
N1 C6 C5 124.9(5) . . ?
N2 C6 C5 124.1(5) . . ?
N1 C6 Ti1 55.8(3) . . ?
N2 C6 Ti1 55.4(3) . . ?
C5 C6 Ti1 175.9(4) . . ?
C8 C7 C5 119.1(6) . . ?
C8 C7 H7 120.4 . . ?
C5 C7 H7 120.4 . . ?
C7 C8 C9 120.6(6) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
N2 C9 C8 120.9(6) . . ?
N2 C9 C10 119.0(5) . . ?
C8 C9 C10 120.1(5) . . ?
C9 C10 P2 113.2(4) . . ?
C9 C10 H10A 108.9 . . ?
P2 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
P2 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C14 109.1(5) . . ?
C12 C11 C13 109.5(5) . . ?
C14 C11 C13 107.9(5) . . ?
C12 C11 P1 117.5(4) . . ?
C14 C11 P1 105.0(4) . . ?
C13 C11 P1 107.4(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C17 108.6(5) . . ?
C18 C15 C16 109.5(5) . . ?
C17 C15 C16 109.0(5) . . ?
C18 C15 P1 104.4(4) . . ?
C17 C15 P1 109.0(4) . . ?
C16 C15 P1 116.1(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C22 110.3(5) . . ?
C20 C19 C21 109.0(6) . . ?
C22 C19 C21 106.7(5) . . ?
C20 C19 P2 116.9(5) . . ?
C22 C19 P2 109.5(4) . . ?
C21 C19 P2 103.9(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 110.7(6) . . ?
C24 C23 C26 108.4(5) . . ?
C25 C23 C26 107.1(5) . . ?
C24 C23 P2 117.4(5) . . ?
C25 C23 P2 105.0(4) . . ?
C26 C23 P2 107.7(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 120.3(6) . . ?
C28 C27 H27 119.9 . . ?
C29 C27 H27 119.9 . . ?
C27 C28 C29 119.8(6) . 3_656 ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 3_656 . ?
C28 C29 C27 120.0(6) 3_656 . ?
C28 C29 H29 120.0 3_656 . ?
C27 C29 H29 120.0 . . ?
C31A C30A H30A 109.5 . . ?
C31A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C31A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C30A C31A C32A 114.5(8) . . ?
C30A C31A H31A 108.6 . . ?
C32A C31A H31A 108.6 . . ?
C30A C31A H31B 108.6 . . ?
C32A C31A H31B 108.6 . . ?
H31A C31A H31B 107.6 . . ?
C33A C32A C31A 113.9(8) . . ?
C33A C32A H32A 108.8 . . ?
C31A C32A H32A 108.8 . . ?
C33A C32A H32B 108.8 . . ?
C31A C32A H32B 108.8 . . ?
H32A C32A H32B 107.7 . . ?
C32A C33A C34A 114.3(8) . . ?
C32A C33A H33A 108.7 . . ?
C34A C33A H33A 108.7 . . ?
C32A C33A H33B 108.7 . . ?
C34A C33A H33B 108.7 . . ?
H33A C33A H33B 107.6 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C31B C30B H30D 109.5 . . ?
C31B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C31B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C30B C31B C32B 115.6(8) . . ?
C30B C31B H31C 108.4 . . ?
C32B C31B H31C 108.4 . . ?
C30B C31B H31D 108.4 . . ?
C32B C31B H31D 108.4 . . ?
H31C C31B H31D 107.4 . . ?
C31B C32B C33B 109.5(7) . . ?
C31B C32B H32C 109.8 . . ?
C33B C32B H32C 109.8 . . ?
C31B C32B H32D 109.8 . . ?
C33B C32B H32D 109.8 . . ?
H32C C32B H32D 108.2 . . ?
C34B C33B C32B 110.2(7) . . ?
C34B C33B H33C 109.6 . . ?
C32B C33B H33C 109.6 . . ?
C34B C33B H33D 109.6 . . ?
C32B C33B H33D 109.6 . . ?
H33C C33B H33D 108.1 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 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
C11 P1 C1 C2 -99.0(4) . . . . ?
C15 P1 C1 C2 146.9(4) . . . . ?
C6 N1 C2 C3 -1.8(8) . . . . ?
Ti1 N1 C2 C3 178.3(5) . . . . ?
C6 N1 C2 C1 173.6(5) . . . . ?
Ti1 N1 C2 C1 -6.3(10) . . . . ?
P1 C1 C2 N1 136.5(5) . . . . ?
P1 C1 C2 C3 -48.1(7) . . . . ?
N1 C2 C3 C4 -1.0(9) . . . . ?
C1 C2 C3 C4 -176.5(6) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
C3 C4 C5 C6 1.9(8) . . . . ?
C3 C4 C5 C7 -179.3(6) . . . . ?
C2 N1 C6 N2 -175.4(5) . . . . ?
Ti1 N1 C6 N2 4.6(4) . . . . ?
C2 N1 C6 C5 5.0(8) . . . . ?
Ti1 N1 C6 C5 -175.0(5) . . . . ?
C2 N1 C6 Ti1 -179.9(5) . . . . ?
C9 N2 C6 N1 -178.6(5) . . . . ?
Ti1 N2 C6 N1 -4.6(4) . . . . ?
C9 N2 C6 C5 1.0(8) . . . . ?
Ti1 N2 C6 C5 175.0(5) . . . . ?
C9 N2 C6 Ti1 -174.1(6) . . . . ?
C7 C5 C6 N1 176.1(5) . . . . ?
C4 C5 C6 N1 -5.0(8) . . . . ?
C7 C5 C6 N2 -3.5(8) . . . . ?
C4 C5 C6 N2 175.5(5) . . . . ?
C6 C5 C7 C8 2.2(9) . . . . ?
C4 C5 C7 C8 -176.6(6) . . . . ?
C5 C7 C8 C9 1.4(9) . . . . ?
C6 N2 C9 C8 2.9(8) . . . . ?
Ti1 N2 C9 C8 -166.4(5) . . . . ?
C6 N2 C9 C10 -177.8(5) . . . . ?
Ti1 N2 C9 C10 12.9(10) . . . . ?
C7 C8 C9 N2 -4.1(9) . . . . ?
C7 C8 C9 C10 176.6(5) . . . . ?
N2 C9 C10 P2 132.0(5) . . . . ?
C8 C9 C10 P2 -48.7(7) . . . . ?
C23 P2 C10 C9 -83.2(5) . . . . ?
C19 P2 C10 C9 161.7(5) . . . . ?
C1 P1 C11 C12 -67.2(5) . . . . ?
C15 P1 C11 C12 38.6(5) . . . . ?
C1 P1 C11 C14 54.2(4) . . . . ?
C15 P1 C11 C14 160.0(4) . . . . ?
C1 P1 C11 C13 168.9(4) . . . . ?
C15 P1 C11 C13 -85.3(4) . . . . ?
C1 P1 C15 C18 -80.3(4) . . . . ?
C11 P1 C15 C18 171.5(4) . . . . ?
C1 P1 C15 C17 163.9(4) . . . . ?
C11 P1 C15 C17 55.7(5) . . . . ?
C1 P1 C15 C16 40.4(5) . . . . ?
C11 P1 C15 C16 -67.8(5) . . . . ?
C23 P2 C19 C20 -68.8(6) . . . . ?
C10 P2 C19 C20 39.6(6) . . . . ?
C23 P2 C19 C22 57.5(5) . . . . ?
C10 P2 C19 C22 165.9(5) . . . . ?
C23 P2 C19 C21 171.1(4) . . . . ?
C10 P2 C19 C21 -80.5(5) . . . . ?
C10 P2 C23 C24 -61.6(6) . . . . ?
C19 P2 C23 C24 44.5(6) . . . . ?
C10 P2 C23 C25 61.9(5) . . . . ?
C19 P2 C23 C25 168.0(4) . . . . ?
C10 P2 C23 C26 175.8(4) . . . . ?
C19 P2 C23 C26 -78.1(5) . . . . ?
C29 C27 C28 C29 -0.8(11) . . . 3_656 ?
C28 C27 C29 C28 0.8(11) . . . 3_656 ?
C30A C31A C32A C33A 149(2) . . . . ?
C31A C32A C33A C34A 169(3) . . . . ?
C30B C31B C32B C33B 153(2) . . . . ?
C31B C32B C33B C34B -14(4) . . . . ?

_refine_diff_density_max         0.886
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_l1197a
_database_code_depnum_ccdc_archive 'CCDC 2303878'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H44 Au2 Cl6 N2 P2 Ti, C5 H12'
_chemical_formula_sum            'C31 H56 Au2 Cl6 N2 P2 Ti'
_chemical_formula_weight         1173.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   15.1125(3)
_cell_length_b                   20.1870(5)
_cell_length_c                   27.1948(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8296.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    48897
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      27.56

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' -0.0122268 -0.0482826 0.0046286 -0.0072243 0.0073137 0.0361477
-0.0646264 0.0083171 -0.0049165

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_F_000             4544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    7.731
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4327
_exptl_absorpt_correction_T_max  0.7429
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104625
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.498
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9529
_reflns_number_gt                6784
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0328P)²+25.1993P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9529
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.39488(2) 0.07288(2) 0.32112(2) 0.02835(7) Uani 1 1 d . . . . .
Au2 Au 0.39717(2) 0.65495(2) 0.30108(2) 0.02843(7) Uani 1 1 d . . . . .
Ti1 Ti 0.62380(6) 0.36299(5) 0.39359(4) 0.0212(2) Uani 1 1 d . . . . .
Cl1 Cl 0.50198(9) 0.35729(7) 0.44402(5) 0.0283(3) Uani 1 1 d . . . . .
Cl2 Cl 0.71796(10) 0.36474(8) 0.32897(6) 0.0372(4) Uani 1 1 d . . . . .
Cl3 Cl 0.69495(10) 0.28134(7) 0.43274(6) 0.0366(4) Uani 1 1 d . . . . .
Cl4 Cl 0.68009(9) 0.45132(7) 0.43181(6) 0.0300(3) Uani 1 1 d . . . . .
Cl5 Cl 0.30071(10) 0.02970(8) 0.26360(6) 0.0396(4) Uani 1 1 d . . . . .
Cl6 Cl 0.30848(10) 0.70621(8) 0.24474(6) 0.0416(4) Uani 1 1 d . . . . .
P1 P 0.49081(10) 0.11521(8) 0.37584(6) 0.0273(3) Uani 1 1 d . . . . .
P2 P 0.48209(9) 0.60997(7) 0.35977(6) 0.0244(3) Uani 1 1 d . . . . .
N1 N 0.5307(3) 0.3072(2) 0.34452(16) 0.0210(10) Uani 1 1 d . . . . .
N2 N 0.5303(3) 0.4180(2) 0.34179(16) 0.0203(10) Uani 1 1 d . . . . .
C1 C 0.5485(3) 0.1888(3) 0.3538(2) 0.0231(12) Uani 1 1 d . . . . .
H1A H 0.583348 0.205923 0.381874 0.028 Uiso 1 1 calc R U . . .
H1B H 0.591676 0.173493 0.328914 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5009(4) 0.2477(3) 0.3316(2) 0.0252(12) Uani 1 1 d . . . . .
C3 C 0.4326(4) 0.2409(3) 0.2971(2) 0.0297(13) Uani 1 1 d . . . . .
H3 H 0.412620 0.197934 0.288043 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3943(4) 0.2957(3) 0.2762(2) 0.0312(13) Uani 1 1 d . . . . .
H4 H 0.347906 0.290816 0.252921 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4243(4) 0.3596(3) 0.2896(2) 0.0245(12) Uani 1 1 d . . . . .
C6 C 0.4932(4) 0.3614(3) 0.3240(2) 0.0218(12) Uani 1 1 d . . . . .
C7 C 0.3957(4) 0.4214(3) 0.2718(2) 0.0311(13) Uani 1 1 d . . . . .
H7 H 0.349437 0.423723 0.248208 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4343(4) 0.4774(3) 0.2882(2) 0.0274(13) Uani 1 1 d . . . . .
H8 H 0.415531 0.518974 0.275540 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5023(4) 0.4755(3) 0.3241(2) 0.0253(12) Uani 1 1 d . . . . .
C10 C 0.5485(3) 0.5375(3) 0.3409(2) 0.0225(12) Uani 1 1 d . . . . .
H10A H 0.587921 0.551998 0.313879 0.027 Uiso 1 1 calc R U . . .
H10B H 0.586922 0.525425 0.368968 0.027 Uiso 1 1 calc R U . . .
C11 C 0.4347(4) 0.1397(3) 0.4342(2) 0.0350(15) Uani 1 1 d . . . . .
C12 C 0.3815(5) 0.0813(4) 0.4544(3) 0.054(2) Uani 1 1 d . . . . .
H12A H 0.422002 0.048588 0.468651 0.081 Uiso 1 1 calc R U . . .
H12B H 0.347834 0.060779 0.427635 0.081 Uiso 1 1 calc R U . . .
H12C H 0.340673 0.097087 0.479796 0.081 Uiso 1 1 calc R U . . .
C13 C 0.3688(4) 0.1955(4) 0.4203(3) 0.0508(19) Uani 1 1 d . . . . .
H13A H 0.326411 0.201804 0.447206 0.076 Uiso 1 1 calc R U . . .
H13B H 0.336998 0.183104 0.390323 0.076 Uiso 1 1 calc R U . . .
H13C H 0.401358 0.236782 0.414738 0.076 Uiso 1 1 calc R U . . .
C14 C 0.4972(5) 0.1661(4) 0.4746(3) 0.060(2) Uani 1 1 d . . . . .
H14A H 0.533282 0.202198 0.461257 0.090 Uiso 1 1 calc R U . . .
H14B H 0.535994 0.130214 0.485863 0.090 Uiso 1 1 calc R U . . .
H14C H 0.462163 0.182529 0.502340 0.090 Uiso 1 1 calc R U . . .
C15 C 0.5859(4) 0.0573(3) 0.3855(3) 0.0382(16) Uani 1 1 d . . . . .
C16 C 0.5570(5) -0.0044(4) 0.4127(3) 0.067(3) Uani 1 1 d . . . . .
H16A H 0.501670 -0.020932 0.398451 0.101 Uiso 1 1 calc R U . . .
H16B H 0.547557 0.006240 0.447501 0.101 Uiso 1 1 calc R U . . .
H16C H 0.602889 -0.038445 0.409855 0.101 Uiso 1 1 calc R U . . .
C17 C 0.6169(5) 0.0355(4) 0.3345(3) 0.0518(19) Uani 1 1 d . . . . .
H17A H 0.665846 0.003967 0.337828 0.078 Uiso 1 1 calc R U . . .
H17B H 0.636856 0.074236 0.315859 0.078 Uiso 1 1 calc R U . . .
H17C H 0.567721 0.014209 0.317050 0.078 Uiso 1 1 calc R U . . .
C18 C 0.6644(5) 0.0902(4) 0.4109(4) 0.068(3) Uani 1 1 d . . . . .
H18A H 0.646916 0.104452 0.443956 0.101 Uiso 1 1 calc R U . . .
H18B H 0.683262 0.128855 0.391737 0.101 Uiso 1 1 calc R U . . .
H18C H 0.713382 0.058615 0.413282 0.101 Uiso 1 1 calc R U . . .
C19 C 0.4116(3) 0.5816(3) 0.4120(2) 0.0281(13) Uani 1 1 d . . . . .
C20 C 0.3345(4) 0.5426(4) 0.3901(2) 0.0444(17) Uani 1 1 d . . . . .
H20A H 0.356976 0.502148 0.374494 0.067 Uiso 1 1 calc R U . . .
H20B H 0.304263 0.569807 0.365418 0.067 Uiso 1 1 calc R U . . .
H20C H 0.292761 0.530707 0.416208 0.067 Uiso 1 1 calc R U . . .
C21 C 0.3736(4) 0.6428(3) 0.4391(2) 0.0380(16) Uani 1 1 d . . . . .
H21A H 0.330544 0.628347 0.463757 0.057 Uiso 1 1 calc R U . . .
H21B H 0.344452 0.672039 0.415267 0.057 Uiso 1 1 calc R U . . .
H21C H 0.421822 0.666872 0.455263 0.057 Uiso 1 1 calc R U . . .
C22 C 0.4597(4) 0.5370(3) 0.4482(2) 0.0336(14) Uani 1 1 d . . . . .
H22A H 0.419231 0.524320 0.474738 0.050 Uiso 1 1 calc R U . . .
H22B H 0.510440 0.560792 0.462052 0.050 Uiso 1 1 calc R U . . .
H22C H 0.480469 0.497148 0.431171 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5702(4) 0.6713(3) 0.3784(2) 0.0295(13) Uani 1 1 d . . . . .
C24 C 0.5282(5) 0.7398(3) 0.3846(3) 0.0486(18) Uani 1 1 d . . . . .
H24A H 0.574529 0.772593 0.391026 0.073 Uiso 1 1 calc R U . . .
H24B H 0.486607 0.738899 0.412242 0.073 Uiso 1 1 calc R U . . .
H24C H 0.496430 0.751726 0.354428 0.073 Uiso 1 1 calc R U . . .
C25 C 0.6359(4) 0.6745(3) 0.3366(3) 0.0421(17) Uani 1 1 d . . . . .
H25A H 0.604684 0.684470 0.305918 0.063 Uiso 1 1 calc R U . . .
H25B H 0.666147 0.631716 0.333538 0.063 Uiso 1 1 calc R U . . .
H25C H 0.679493 0.709255 0.343284 0.063 Uiso 1 1 calc R U . . .
C26 C 0.6161(4) 0.6517(3) 0.4268(2) 0.0354(15) Uani 1 1 d . . . . .
H26A H 0.664290 0.682897 0.433704 0.053 Uiso 1 1 calc R U . . .
H26B H 0.640184 0.606847 0.423876 0.053 Uiso 1 1 calc R U . . .
H26C H 0.573072 0.653073 0.453786 0.053 Uiso 1 1 calc R U . . .
C27 C 0.0849(6) 0.3729(5) 0.2998(4) 0.085(3) Uani 1 1 d . . . . .
H27A H 0.032671 0.360404 0.319065 0.128 Uiso 1 1 calc R U . . .
H27B H 0.084784 0.348616 0.268590 0.128 Uiso 1 1 calc R U . . .
H27C H 0.083424 0.420623 0.293194 0.128 Uiso 1 1 calc R U . . .
C28 C 0.1679(6) 0.3560(5) 0.3284(4) 0.080(3) Uani 1 1 d . . . . .
H28A H 0.175929 0.307356 0.328266 0.096 Uiso 1 1 calc R U . . .
H28B H 0.219478 0.375923 0.311556 0.096 Uiso 1 1 calc R U . . .
C29 C 0.1664(6) 0.3792(5) 0.3797(4) 0.076(3) Uani 1 1 d . . . . .
H29A H 0.112867 0.361810 0.396243 0.091 Uiso 1 1 calc R U . . .
H29B H 0.163105 0.428207 0.380136 0.091 Uiso 1 1 calc R U . . .
C30 C 0.2474(7) 0.3571(6) 0.4074(4) 0.103(4) Uani 1 1 d . . . . .
H30A H 0.254061 0.308520 0.403795 0.124 Uiso 1 1 calc R U . . .
H30B H 0.300295 0.378270 0.392780 0.124 Uiso 1 1 calc R U . . .
C31 C 0.2433(7) 0.3734(6) 0.4590(4) 0.118(5) Uani 1 1 d . . . . .
H31A H 0.223370 0.419295 0.462815 0.176 Uiso 1 1 calc R U . . .
H31B H 0.302092 0.368324 0.473658 0.176 Uiso 1 1 calc R U . . .
H31C H 0.201522 0.343621 0.475469 0.176 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2464(15) . ?
Au1 Cl5 2.2873(15) . ?
Au2 P2 2.2403(15) . ?
Au2 Cl6 2.2837(15) . ?
Ti1 Cl4 2.2322(16) . ?
Ti1 Cl3 2.2376(17) . ?
Ti1 N1 2.243(4) . ?
Ti1 Cl2 2.2616(18) . ?
Ti1 N2 2.283(4) . ?
Ti1 Cl1 2.2987(17) . ?
P1 C1 1.823(5) . ?
P1 C11 1.867(7) . ?
P1 C15 1.872(6) . ?
P2 C10 1.846(5) . ?
P2 C19 1.866(6) . ?
P2 C23 1.887(6) . ?
N1 C2 1.329(7) . ?
N1 C6 1.353(7) . ?
N2 C9 1.326(7) . ?
N2 C6 1.361(7) . ?
C1 C2 1.515(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.403(8) . ?
C3 C4 1.372(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(7) . ?
C5 C7 1.407(8) . ?
C7 C8 1.349(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.504(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.529(9) . ?
C11 C14 1.543(9) . ?
C11 C13 1.550(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.513(9) . ?
C15 C18 1.524(9) . ?
C15 C17 1.530(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.519(8) . ?
C19 C20 1.528(8) . ?
C19 C21 1.549(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.511(9) . ?
C23 C24 1.532(8) . ?
C23 C26 1.540(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 1.516(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.470(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.506(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.442(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl5 178.20(6) . . ?
P2 Au2 Cl6 176.28(6) . . ?
Cl4 Ti1 Cl3 100.59(7) . . ?
Cl4 Ti1 N1 156.54(12) . . ?
Cl3 Ti1 N1 102.39(12) . . ?
Cl4 Ti1 Cl2 96.29(7) . . ?
Cl3 Ti1 Cl2 94.53(7) . . ?
N1 Ti1 Cl2 86.58(12) . . ?
Cl4 Ti1 N2 97.74(12) . . ?
Cl3 Ti1 N2 161.64(12) . . ?
N1 Ti1 N2 59.26(16) . . ?
Cl2 Ti1 N2 84.39(12) . . ?
Cl4 Ti1 Cl1 93.86(6) . . ?
Cl3 Ti1 Cl1 93.67(7) . . ?
N1 Ti1 Cl1 80.05(12) . . ?
Cl2 Ti1 Cl1 165.55(7) . . ?
N2 Ti1 Cl1 84.08(12) . . ?
C1 P1 C11 106.3(3) . . ?
C1 P1 C15 100.9(3) . . ?
C11 P1 C15 113.2(3) . . ?
C1 P1 Au1 113.62(19) . . ?
C11 P1 Au1 111.8(2) . . ?
C15 P1 Au1 110.6(2) . . ?
C10 P2 C19 106.2(3) . . ?
C10 P2 C23 102.2(3) . . ?
C19 P2 C23 113.6(3) . . ?
C10 P2 Au2 115.74(19) . . ?
C19 P2 Au2 109.87(18) . . ?
C23 P2 Au2 109.26(19) . . ?
C2 N1 C6 118.7(5) . . ?
C2 N1 Ti1 145.4(4) . . ?
C6 N1 Ti1 95.8(3) . . ?
C9 N2 C6 118.3(5) . . ?
C9 N2 Ti1 147.9(4) . . ?
C6 N2 Ti1 93.8(3) . . ?
C2 C1 P1 122.9(4) . . ?
C2 C1 H1A 106.6 . . ?
P1 C1 H1A 106.6 . . ?
C2 C1 H1B 106.6 . . ?
P1 C1 H1B 106.6 . . ?
H1A C1 H1B 106.6 . . ?
N1 C2 C3 121.0(5) . . ?
N1 C2 C1 116.3(5) . . ?
C3 C2 C1 122.6(5) . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C7 115.7(5) . . ?
C6 C5 C4 115.8(5) . . ?
C7 C5 C4 128.5(5) . . ?
N1 C6 N2 111.1(5) . . ?
N1 C6 C5 124.4(5) . . ?
N2 C6 C5 124.5(5) . . ?
C8 C7 C5 119.9(5) . . ?
C8 C7 H7 120.1 . . ?
C5 C7 H7 120.1 . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
N2 C9 C8 120.3(5) . . ?
N2 C9 C10 118.1(5) . . ?
C8 C9 C10 121.4(5) . . ?
C9 C10 P2 119.4(4) . . ?
C9 C10 H10A 107.5 . . ?
P2 C10 H10A 107.5 . . ?
C9 C10 H10B 107.5 . . ?
P2 C10 H10B 107.5 . . ?
H10A C10 H10B 107.0 . . ?
C12 C11 C14 109.5(6) . . ?
C12 C11 C13 108.0(5) . . ?
C14 C11 C13 108.4(6) . . ?
C12 C11 P1 109.8(5) . . ?
C14 C11 P1 114.8(4) . . ?
C13 C11 P1 106.1(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C18 111.3(7) . . ?
C16 C15 C17 107.2(6) . . ?
C18 C15 C17 107.4(6) . . ?
C16 C15 P1 111.2(5) . . ?
C18 C15 P1 112.8(5) . . ?
C17 C15 P1 106.7(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C20 108.2(5) . . ?
C22 C19 C21 110.0(5) . . ?
C20 C19 C21 108.3(5) . . ?
C22 C19 P2 113.7(4) . . ?
C20 C19 P2 107.2(4) . . ?
C21 C19 P2 109.1(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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 108.5(5) . . ?
C25 C23 C26 111.0(5) . . ?
C24 C23 C26 108.9(5) . . ?
C25 C23 P2 106.8(4) . . ?
C24 C23 P2 109.2(4) . . ?
C26 C23 P2 112.3(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C27 113.7(8) . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 111.5(9) . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C29 112.6(9) . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C11 P1 C1 C2 -72.9(5) . . . . ?
C15 P1 C1 C2 168.8(5) . . . . ?
Au1 P1 C1 C2 50.5(5) . . . . ?
C6 N1 C2 C3 0.6(8) . . . . ?
Ti1 N1 C2 C3 176.6(5) . . . . ?
C6 N1 C2 C1 177.0(5) . . . . ?
Ti1 N1 C2 C1 -7.0(9) . . . . ?
P1 C1 C2 N1 139.2(5) . . . . ?
P1 C1 C2 C3 -44.5(8) . . . . ?
N1 C2 C3 C4 -0.7(9) . . . . ?
C1 C2 C3 C4 -176.8(5) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C3 C4 C5 C7 178.3(6) . . . . ?
C2 N1 C6 N2 179.0(5) . . . . ?
Ti1 N1 C6 N2 1.3(5) . . . . ?
C2 N1 C6 C5 -0.1(8) . . . . ?
Ti1 N1 C6 C5 -177.8(5) . . . . ?
C9 N2 C6 N1 178.1(5) . . . . ?
Ti1 N2 C6 N1 -1.2(5) . . . . ?
C9 N2 C6 C5 -2.8(8) . . . . ?
Ti1 N2 C6 C5 177.8(5) . . . . ?
C7 C5 C6 N1 -178.6(5) . . . . ?
C4 C5 C6 N1 -0.4(9) . . . . ?
C7 C5 C6 N2 2.5(9) . . . . ?
C4 C5 C6 N2 -179.3(5) . . . . ?
C6 C5 C7 C8 -0.3(9) . . . . ?
C4 C5 C7 C8 -178.3(6) . . . . ?
C5 C7 C8 C9 -1.3(9) . . . . ?
C6 N2 C9 C8 1.0(8) . . . . ?
Ti1 N2 C9 C8 179.8(5) . . . . ?
C6 N2 C9 C10 -175.2(5) . . . . ?
Ti1 N2 C9 C10 3.6(10) . . . . ?
C7 C8 C9 N2 1.0(9) . . . . ?
C7 C8 C9 C10 177.1(5) . . . . ?
N2 C9 C10 P2 -134.1(4) . . . . ?
C8 C9 C10 P2 49.7(7) . . . . ?
C19 P2 C10 C9 59.3(5) . . . . ?
C23 P2 C10 C9 178.5(4) . . . . ?
Au2 P2 C10 C9 -62.9(5) . . . . ?
C1 P1 C11 C12 177.8(4) . . . . ?
C15 P1 C11 C12 -72.3(5) . . . . ?
Au1 P1 C11 C12 53.3(5) . . . . ?
C1 P1 C11 C14 -58.4(6) . . . . ?
C15 P1 C11 C14 51.5(6) . . . . ?
Au1 P1 C11 C14 177.1(5) . . . . ?
C1 P1 C11 C13 61.3(5) . . . . ?
C15 P1 C11 C13 171.2(4) . . . . ?
Au1 P1 C11 C13 -63.2(4) . . . . ?
C1 P1 C15 C16 169.8(5) . . . . ?
C11 P1 C15 C16 56.6(6) . . . . ?
Au1 P1 C15 C16 -69.7(6) . . . . ?
C1 P1 C15 C18 43.9(6) . . . . ?
C11 P1 C15 C18 -69.2(6) . . . . ?
Au1 P1 C15 C18 164.4(5) . . . . ?
C1 P1 C15 C17 -73.7(5) . . . . ?
C11 P1 C15 C17 173.1(4) . . . . ?
Au1 P1 C15 C17 46.8(5) . . . . ?
C10 P2 C19 C22 41.2(5) . . . . ?
C23 P2 C19 C22 -70.2(5) . . . . ?
Au2 P2 C19 C22 167.1(4) . . . . ?
C10 P2 C19 C20 -78.4(4) . . . . ?
C23 P2 C19 C20 170.2(4) . . . . ?
Au2 P2 C19 C20 47.5(4) . . . . ?
C10 P2 C19 C21 164.5(4) . . . . ?
C23 P2 C19 C21 53.0(5) . . . . ?
Au2 P2 C19 C21 -69.7(4) . . . . ?
C10 P2 C23 C25 50.6(5) . . . . ?
C19 P2 C23 C25 164.5(4) . . . . ?
Au2 P2 C23 C25 -72.5(4) . . . . ?
C10 P2 C23 C24 167.7(4) . . . . ?
C19 P2 C23 C24 -78.4(5) . . . . ?
Au2 P2 C23 C24 44.7(5) . . . . ?
C10 P2 C23 C26 -71.3(5) . . . . ?
C19 P2 C23 C26 42.6(5) . . . . ?
Au2 P2 C23 C26 165.6(4) . . . . ?
C27 C28 C29 C30 176.0(9) . . . . ?
C28 C29 C30 C31 -174.1(10) . . . . ?

_refine_diff_density_max         2.378
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.153

####################################################################### 
# 
# 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_l1297a
_database_code_depnum_ccdc_archive 'CCDC 2303880'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C40 H56 Cl3 N2 O P2 Ti, C32 H12 B F24, 2(C7 H8)'
_chemical_formula_sum            'C86 H84 B Cl3 F24 N2 O P2 Ti'
_chemical_formula_weight         1844.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.8524(3)
_cell_length_b                   18.0304(7)
_cell_length_c                   21.3060(6)
_cell_angle_alpha                102.735(1)
_cell_angle_beta                 104.569(1)
_cell_angle_gamma                105.177(1)
_cell_volume                     4389.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    43971
_cell_measurement_theta_min      1.26
_cell_measurement_theta_max      27.52

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' -0.0502112 0.0117998 0.0271000 0.0669019 0.0206180 0.0428935
0.0170226 0.0555071 -0.0047069

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             1892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.322
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            123576
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.344
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20170
_reflns_number_gt                11260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0544P)²+1.4676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20170
_refine_ls_number_parameters     1207
_refine_ls_number_restraints     2818
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.75917(4) 0.40637(3) 0.07326(3) 0.01888(13) Uani 1 1 d . . . . .
Cl11 Cl 0.66979(6) 0.46694(4) 0.14284(4) 0.02403(17) Uani 1 1 d . . . . .
Cl21 Cl 0.84780(6) 0.32786(4) 0.02280(4) 0.02834(18) Uani 1 1 d . . . . .
Cl31 Cl 0.62593(6) 0.38862(4) -0.02520(4) 0.02672(18) Uani 1 1 d . . . . .
P11 P 1.05496(7) 0.57354(5) 0.21104(4) 0.02661(19) Uani 1 1 d . . . . .
P21 P 0.41222(7) 0.11048(4) -0.01853(4) 0.02245(18) Uani 1 1 d . . . . .
O11 O 0.87223(16) 0.50079(11) 0.09706(10) 0.0209(4) Uani 1 1 d . . . . .
N11 N 0.84633(19) 0.38307(13) 0.16459(12) 0.0191(5) Uani 1 1 d . . . . .
N21 N 0.67116(19) 0.29995(13) 0.10464(11) 0.0188(5) Uani 1 1 d . . . . .
C11 C 1.0424(2) 0.46782(17) 0.20397(16) 0.0258(7) Uani 1 1 d . . . . .
H11A H 1.044340 0.443418 0.158024 0.031 Uiso 1 1 calc R U . . .
H11B H 1.113326 0.469292 0.236870 0.031 Uiso 1 1 calc R U . . .
C21 C 0.9452(2) 0.40840(17) 0.21373(15) 0.0217(6) Uani 1 1 d . . . . .
C31 C 0.9595(3) 0.37127(17) 0.26572(15) 0.0243(7) Uani 1 1 d . . . . .
H31 H 1.030540 0.390122 0.301487 0.029 Uiso 1 1 calc R U . . .
C41 C 0.8716(3) 0.30822(17) 0.26477(15) 0.0243(7) Uani 1 1 d . . . . .
H41 H 0.881013 0.284515 0.300536 0.029 Uiso 1 1 calc R U . . .
C51 C 0.7672(2) 0.27850(16) 0.21095(14) 0.0206(6) Uani 1 1 d . . . . .
C61 C 0.7611(2) 0.31917(16) 0.16192(14) 0.0191(6) Uani 1 1 d . . . . .
C71 C 0.6674(3) 0.21258(17) 0.19836(15) 0.0249(7) Uani 1 1 d . . . . .
H71 H 0.664439 0.181739 0.229128 0.030 Uiso 1 1 calc R U . . .
C81 C 0.5758(3) 0.19411(17) 0.14158(15) 0.0238(7) Uani 1 1 d . . . . .
H81 H 0.508690 0.150483 0.133518 0.029 Uiso 1 1 calc R U . . .
C91 C 0.5782(2) 0.23871(16) 0.09392(14) 0.0199(6) Uani 1 1 d . . . . .
C101 C 0.4776(2) 0.21985(17) 0.03254(15) 0.0230(7) Uani 1 1 d . . . . .
H10A H 0.501347 0.251272 0.002803 0.028 Uiso 1 1 calc R U . . .
H10B H 0.418760 0.237921 0.047223 0.028 Uiso 1 1 calc R U . . .
C111 C 1.0705(3) 0.62322(19) 0.30123(17) 0.0382(9) Uani 1 1 d . . . . .
C121 C 0.9525(3) 0.5985(2) 0.30983(17) 0.0443(9) Uani 1 1 d . . . . .
H12A H 0.960897 0.615649 0.358327 0.066 Uiso 1 1 calc R U . . .
H12B H 0.916409 0.539755 0.291199 0.066 Uiso 1 1 calc R U . . .
H12C H 0.904783 0.624432 0.285449 0.066 Uiso 1 1 calc R U . . .
C131 C 1.1505(4) 0.5933(2) 0.34894(19) 0.0567(12) Uani 1 1 d . . . . .
H13A H 1.162857 0.621724 0.396464 0.085 Uiso 1 1 calc R U . . .
H13B H 1.223784 0.604094 0.340640 0.085 Uiso 1 1 calc R U . . .
H13C H 1.115435 0.535143 0.339986 0.085 Uiso 1 1 calc R U . . .
C141 C 1.1218(3) 0.71623(19) 0.32246(19) 0.0488(10) Uani 1 1 d . . . . .
H14A H 1.076398 0.736374 0.290354 0.073 Uiso 1 1 calc R U . . .
H14B H 1.200608 0.731875 0.322081 0.073 Uiso 1 1 calc R U . . .
H14C H 1.121017 0.739428 0.368412 0.073 Uiso 1 1 calc R U . . .
C151 C 1.1793(3) 0.6043(2) 0.1805(2) 0.0521(12) Uani 1 1 d . . . . .
C161 C 1.1369(4) 0.5594(3) 0.1036(2) 0.0642(14) Uani 1 1 d . . . . .
H16A H 1.078569 0.578573 0.079836 0.096 Uiso 1 1 calc R U . . .
H16B H 1.104121 0.501265 0.095885 0.096 Uiso 1 1 calc R U . . .
H16C H 1.201116 0.569677 0.086010 0.096 Uiso 1 1 calc R U . . .
C171 C 1.2261(3) 0.6959(2) 0.1926(2) 0.0625(13) Uani 1 1 d . . . . .
H17A H 1.277650 0.707100 0.166278 0.094 Uiso 1 1 calc R U . . .
H17B H 1.267954 0.723473 0.241180 0.094 Uiso 1 1 calc R U . . .
H17C H 1.162572 0.715530 0.178051 0.094 Uiso 1 1 calc R U . . .
C181 C 1.2781(3) 0.5781(3) 0.2165(3) 0.098(2) Uani 1 1 d . . . . .
H18A H 1.342437 0.594586 0.199935 0.146 Uiso 1 1 calc R U . . .
H18B H 1.251674 0.519256 0.206491 0.146 Uiso 1 1 calc R U . . .
H18C H 1.302721 0.603783 0.265825 0.146 Uiso 1 1 calc R U . . .
C191 C 0.2693(3) 0.11296(18) -0.06750(16) 0.0268(7) Uani 1 1 d . . . . .
C201 C 0.2702(3) 0.1876(2) -0.09024(19) 0.0426(9) Uani 1 1 d . . . . .
H20A H 0.314871 0.191682 -0.121201 0.064 Uiso 1 1 calc R U . . .
H20B H 0.304504 0.235888 -0.050299 0.064 Uiso 1 1 calc R U . . .
H20C H 0.191735 0.183145 -0.113832 0.064 Uiso 1 1 calc R U . . .
C211 C 0.2080(3) 0.0364(2) -0.12939(18) 0.0409(9) Uani 1 1 d . . . . .
H21A H 0.127938 0.031793 -0.148507 0.061 Uiso 1 1 calc R U . . .
H21B H 0.211691 -0.011152 -0.115014 0.061 Uiso 1 1 calc R U . . .
H21C H 0.245235 0.039761 -0.164029 0.061 Uiso 1 1 calc R U . . .
C221 C 0.1994(3) 0.1081(2) -0.01877(19) 0.0486(10) Uani 1 1 d . . . . .
H22A H 0.237068 0.155148 0.022181 0.073 Uiso 1 1 calc R U . . .
H22B H 0.194025 0.058665 -0.005933 0.073 Uiso 1 1 calc R U . . .
H22C H 0.122630 0.107569 -0.041465 0.073 Uiso 1 1 calc R U . . .
C231 C 0.5029(3) 0.10005(18) -0.07457(16) 0.0288(7) Uani 1 1 d . . . . .
C241 C 0.5046(3) 0.1511(2) -0.12323(18) 0.0418(9) Uani 1 1 d . . . . .
H24A H 0.560546 0.144566 -0.146010 0.063 Uiso 1 1 calc R U . . .
H24B H 0.525664 0.208016 -0.097429 0.063 Uiso 1 1 calc R U . . .
H24C H 0.428740 0.133310 -0.157416 0.063 Uiso 1 1 calc R U . . .
C251 C 0.4649(3) 0.01033(18) -0.11428(17) 0.0367(8) Uani 1 1 d . . . . .
H25A H 0.387299 -0.006580 -0.146319 0.055 Uiso 1 1 calc R U . . .
H25B H 0.466109 -0.021452 -0.082414 0.055 Uiso 1 1 calc R U . . .
H25C H 0.516994 0.001628 -0.139501 0.055 Uiso 1 1 calc R U . . .
C261 C 0.6252(3) 0.1228(2) -0.02602(18) 0.0398(9) Uani 1 1 d . . . . .
H26A H 0.673746 0.108908 -0.052242 0.060 Uiso 1 1 calc R U . . .
H26B H 0.624507 0.093075 0.007312 0.060 Uiso 1 1 calc R U . . .
H26C H 0.655148 0.180942 -0.002198 0.060 Uiso 1 1 calc R U . . .
C271 C 0.9189(2) 0.57476(17) 0.15033(15) 0.0223(7) Uani 1 1 d . . . . .
H271 H 0.863633 0.575209 0.175996 0.027 Uiso 1 1 calc R U . . .
C281 C 0.9289(2) 0.64810(17) 0.12180(15) 0.0237(7) Uani 1 1 d . . . . .
H281 H 1.002763 0.661090 0.112168 0.028 Uiso 1 1 calc R U . . .
C291 C 0.9333(2) 0.72332(17) 0.17374(15) 0.0235(7) Uani 1 1 d . . . . .
C301 C 0.8557(3) 0.72131(19) 0.20936(16) 0.0280(7) Uani 1 1 d . . . . .
H301 H 0.799563 0.671378 0.202672 0.034 Uiso 1 1 calc R U . . .
C311 C 0.8592(3) 0.7909(2) 0.25420(16) 0.0330(8) Uani 1 1 d . . . . .
H311 H 0.806243 0.788361 0.278414 0.040 Uiso 1 1 calc R U . . .
C321 C 0.9396(3) 0.8643(2) 0.26400(17) 0.0385(9) Uani 1 1 d . . . . .
H321 H 0.942736 0.912004 0.295348 0.046 Uiso 1 1 calc R U . . .
C331 C 1.0149(3) 0.86770(19) 0.22805(17) 0.0336(8) Uani 1 1 d . . . . .
H331 H 1.069397 0.918116 0.234104 0.040 Uiso 1 1 calc R U . . .
C341 C 1.0121(3) 0.79789(18) 0.18286(16) 0.0288(7) Uani 1 1 d . . . . .
H341 H 1.064171 0.801075 0.158046 0.035 Uiso 1 1 calc R U . . .
C351 C 0.8335(2) 0.62962(17) 0.05479(15) 0.0232(7) Uani 1 1 d . . . . .
C361 C 0.7178(3) 0.60207(17) 0.04721(16) 0.0279(7) Uani 1 1 d . . . . .
H361 H 0.695008 0.592330 0.084579 0.033 Uiso 1 1 calc R U . . .
C371 C 0.6361(3) 0.58881(18) -0.01391(17) 0.0307(8) Uani 1 1 d . . . . .
H371 H 0.557455 0.568335 -0.018791 0.037 Uiso 1 1 calc R U . . .
C381 C 0.6673(3) 0.6049(2) -0.06752(17) 0.0362(8) Uani 1 1 d . . . . .
H381 H 0.610626 0.595860 -0.109489 0.043 Uiso 1 1 calc R U . . .
C391 C 0.7815(3) 0.6344(2) -0.06048(18) 0.0439(9) Uani 1 1 d . . . . .
H391 H 0.803603 0.646430 -0.097420 0.053 Uiso 1 1 calc R U . . .
C401 C 0.8636(3) 0.6463(2) 0.00017(17) 0.0351(8) Uani 1 1 d . . . . .
H401 H 0.941996 0.666400 0.004529 0.042 Uiso 1 1 calc R U . . .
F1A F 0.1062(7) 0.4244(6) 0.5365(3) 0.085(3) Uani 0.598(13) 1 d D U P A 1
F2A F 0.1089(8) 0.5068(3) 0.4820(5) 0.095(4) Uani 0.598(13) 1 d D U P A 1
F3A F -0.0215(3) 0.3923(6) 0.4437(4) 0.118(5) Uani 0.598(13) 1 d D U P A 1
F1B F 0.0214(10) 0.4574(8) 0.4381(4) 0.079(4) Uani 0.402(13) 1 d D U P A 2
F2B F 0.0195(11) 0.3771(4) 0.4956(7) 0.088(5) Uani 0.402(13) 1 d D U P A 2
F3B F 0.1495(7) 0.4877(8) 0.5314(5) 0.116(6) Uani 0.402(13) 1 d D U P A 2
F4A F 0.4243(12) 0.5400(3) 0.4066(9) 0.140(4) Uani 0.67(3) 1 d D U P B 3
F5A F 0.3673(9) 0.4542(8) 0.3053(3) 0.121(4) Uani 0.67(3) 1 d D U P B 3
F6A F 0.4918(5) 0.4449(7) 0.3873(7) 0.082(3) Uani 0.67(3) 1 d D U P B 3
F4B F 0.3978(13) 0.5385(5) 0.3827(8) 0.059(4) Uani 0.33(3) 1 d D U P B 4
F5B F 0.3791(14) 0.4392(9) 0.3045(4) 0.076(4) Uani 0.33(3) 1 d D U P B 4
F6B F 0.4989(8) 0.4635(12) 0.4020(10) 0.080(5) Uani 0.33(3) 1 d D U P B 4
F72 F -0.12801(17) 0.17945(14) 0.12383(12) 0.0579(6) Uani 1 1 d D U . . .
F82 F 0.02591(19) 0.27438(12) 0.14336(11) 0.0525(6) Uani 1 1 d D U . . .
F92 F -0.0326(2) 0.17203(15) 0.05483(10) 0.0669(7) Uani 1 1 d D U . . .
F102 F 0.1288(2) -0.04385(15) 0.07669(13) 0.0844(9) Uani 1 1 d D U . . .
F112 F 0.2301(2) -0.03916(14) 0.17436(12) 0.0734(8) Uani 1 1 d D U . . .
F122 F 0.2917(2) 0.04312(14) 0.12484(13) 0.0694(7) Uani 1 1 d D U . . .
F13A F 0.2447(13) -0.0885(7) 0.3504(9) 0.110(5) Uani 0.41(3) 1 d D U P C 5
F14A F 0.4267(12) -0.0618(10) 0.3957(11) 0.074(5) Uani 0.41(3) 1 d D U P C 5
F15A F 0.3174(15) -0.0613(9) 0.4558(6) 0.074(3) Uani 0.41(3) 1 d D U P C 5
F13B F 0.2795(17) -0.0829(6) 0.3357(5) 0.136(5) Uani 0.59(3) 1 d D U P C 6
F14B F 0.4378(7) -0.0545(7) 0.4115(8) 0.058(2) Uani 0.59(3) 1 d D U P C 6
F15B F 0.2883(14) -0.0745(8) 0.4398(9) 0.111(4) Uani 0.59(3) 1 d D U P C 6
F162 F 0.67371(18) 0.22787(14) 0.50468(14) 0.0793(8) Uani 1 1 d D U . . .
F172 F 0.5937(2) 0.25433(18) 0.57800(12) 0.0947(10) Uani 1 1 d D U . . .
F182 F 0.59912(18) 0.31941(13) 0.50585(13) 0.0691(7) Uani 1 1 d D U . . .
F192 F 0.1235(2) 0.11449(16) 0.57948(11) 0.0723(7) Uani 1 1 d D U . . .
F202 F -0.0507(2) 0.0722(2) 0.56769(12) 0.1064(12) Uani 1 1 d D U . . .
F212 F 0.0355(3) 0.19712(18) 0.58630(12) 0.1013(11) Uani 1 1 d D U . . .
F22A F -0.3363(9) 0.0426(14) 0.3553(6) 0.097(4) Uani 0.54(4) 1 d D U P D 7
F23A F -0.2852(9) 0.0694(7) 0.2734(5) 0.058(3) Uani 0.54(4) 1 d D U P D 7
F24A F -0.2921(13) -0.0432(4) 0.2897(7) 0.079(3) Uani 0.54(4) 1 d D U P D 7
F22B F -0.3371(9) 0.0118(15) 0.3535(6) 0.088(4) Uani 0.46(4) 1 d D U P D 8
F23B F -0.2969(13) 0.0808(10) 0.2870(11) 0.094(5) Uani 0.46(4) 1 d D U P D 8
F24B F -0.2789(12) -0.0346(7) 0.2754(8) 0.074(4) Uani 0.46(4) 1 d D U P D 8
C12 C 0.1914(2) 0.27344(18) 0.38124(15) 0.0246(7) Uani 1 1 d . . . . .
C22 C 0.1323(3) 0.31053(19) 0.41759(15) 0.0282(7) Uani 1 1 d . . . . .
H22 H 0.072046 0.277381 0.427713 0.034 Uiso 1 1 calc R U . . .
C32 C 0.1578(3) 0.39334(19) 0.43945(15) 0.0312(7) Uani 1 1 d D . . . .
C42 C 0.2452(3) 0.4444(2) 0.42670(17) 0.0351(8) Uani 1 1 d . . . . .
H42 H 0.264652 0.501312 0.443184 0.042 Uiso 1 1 calc R U . . .
C52 C 0.3036(3) 0.40999(19) 0.38918(18) 0.0382(8) Uani 1 1 d D . . . .
C62 C 0.2769(3) 0.32633(18) 0.36634(17) 0.0321(8) Uani 1 1 d . . . . .
H62 H 0.317715 0.304543 0.339995 0.038 Uiso 1 1 calc R U . . .
C72 C 0.0886(3) 0.4288(2) 0.47581(17) 0.0458(9) Uani 1 1 d D . . . .
C82 C 0.3957(3) 0.4628(2) 0.3715(2) 0.0673(12) Uani 1 1 d D . . . .
C92 C 0.1347(2) 0.14428(17) 0.27380(15) 0.0216(6) Uani 1 1 d . . . . .
C102 C 0.0684(2) 0.17619(17) 0.23115(15) 0.0244(7) Uani 1 1 d . . . . .
H102 H 0.039027 0.214999 0.251237 0.029 Uiso 1 1 calc R U . . .
C112 C 0.0439(2) 0.15331(17) 0.16061(15) 0.0247(7) Uani 1 1 d D . . . .
C122 C 0.0828(3) 0.09643(18) 0.12889(15) 0.0261(7) Uani 1 1 d . . . . .
H122 H 0.065078 0.080064 0.080812 0.031 Uiso 1 1 calc R U . . .
C132 C 0.1488(3) 0.06357(17) 0.16935(15) 0.0255(7) Uani 1 1 d D . . . .
C142 C 0.1744(3) 0.08769(17) 0.23965(16) 0.0251(7) Uani 1 1 d . . . . .
H142 H 0.220928 0.064741 0.265767 0.030 Uiso 1 1 calc R U . . .
C152 C -0.0222(3) 0.19398(19) 0.12015(15) 0.0354(8) Uani 1 1 d D . . . .
C162 C 0.1981(3) 0.00545(19) 0.13660(16) 0.0385(8) Uani 1 1 d D . . . .
C172 C 0.2752(3) 0.15251(18) 0.39481(15) 0.0277(7) Uani 1 1 d . . . . .
C182 C 0.2640(3) 0.07097(19) 0.38649(16) 0.0324(8) Uani 1 1 d . . . . .
H182 H 0.191446 0.030863 0.361664 0.039 Uiso 1 1 calc R U . . .
C192 C 0.3554(3) 0.04703(18) 0.41334(17) 0.0402(9) Uani 1 1 d D . . . .
C202 C 0.4607(3) 0.1040(2) 0.45320(18) 0.0437(9) Uani 1 1 d . . . . .
H202 H 0.523390 0.087914 0.471759 0.052 Uiso 1 1 calc R U . . .
C212 C 0.4726(3) 0.18475(19) 0.46537(16) 0.0360(8) Uani 1 1 d D . . . .
C222 C 0.3826(3) 0.20878(19) 0.43617(16) 0.0306(7) Uani 1 1 d . . . . .
H222 H 0.394019 0.264762 0.444429 0.037 Uiso 1 1 calc R U . . .
C232 C 0.3378(3) -0.0412(2) 0.4011(2) 0.0650(12) Uani 1 1 d D . . . .
C242 C 0.5835(3) 0.2463(2) 0.51279(18) 0.0492(10) Uani 1 1 d D . . . .
C252 C 0.0586(3) 0.13279(17) 0.38112(15) 0.0264(7) Uani 1 1 d . . . . .
C262 C 0.0808(3) 0.13771(19) 0.45021(16) 0.0332(8) Uani 1 1 d . . . . .
H262 H 0.157704 0.159755 0.479708 0.040 Uiso 1 1 calc R U . . .
C272 C -0.0043(3) 0.1119(2) 0.47722(15) 0.0360(8) Uani 1 1 d D . . . .
C282 C -0.1174(3) 0.0785(2) 0.43616(16) 0.0351(8) Uani 1 1 d . . . . .
H282 H -0.176372 0.060950 0.454427 0.042 Uiso 1 1 calc R U . . .
C292 C -0.1421(2) 0.07148(19) 0.36756(16) 0.0339(8) Uani 1 1 d D . . . .
C302 C -0.0561(3) 0.09775(18) 0.34075(16) 0.0282(7) Uani 1 1 d . . . . .
H302 H -0.076092 0.091615 0.293377 0.034 Uiso 1 1 calc R U . . .
C312 C 0.0249(3) 0.1236(2) 0.55207(17) 0.0501(10) Uani 1 1 d D . . . .
C322 C -0.2637(3) 0.0344(2) 0.32183(17) 0.0533(10) Uani 1 1 d D . . . .
B12 B 0.1645(3) 0.1749(2) 0.35678(17) 0.0239(7) Uani 1 1 d . . . . .
C13 C 0.4742(4) 0.2936(3) 0.2526(3) 0.0699(13) Uani 1 1 d . . . . .
C23 C 0.4882(5) 0.2406(3) 0.2906(3) 0.0760(14) Uani 1 1 d . . . . .
H23 H 0.429648 0.190984 0.281695 0.091 Uiso 1 1 calc R U . . .
C33 C 0.5914(6) 0.2640(5) 0.3416(3) 0.122(2) Uani 1 1 d . . . . .
H33 H 0.602808 0.229870 0.368934 0.146 Uiso 1 1 calc R U . . .
C43 C 0.6804(6) 0.3360(6) 0.3551(3) 0.127(3) Uani 1 1 d . . . . .
H43 H 0.750797 0.350377 0.390538 0.152 Uiso 1 1 calc R U . . .
C53 C 0.6623(6) 0.3855(5) 0.3152(4) 0.121(2) Uani 1 1 d . . . . .
H53 H 0.720773 0.434737 0.323182 0.145 Uiso 1 1 calc R U . . .
C63 C 0.5581(5) 0.3631(3) 0.2631(3) 0.0853(17) Uani 1 1 d . . . . .
H63 H 0.546340 0.396599 0.235248 0.102 Uiso 1 1 calc R U . . .
C73 C 0.3668(5) 0.2725(3) 0.1987(3) 0.0890(16) Uani 1 1 d . . . . .
H73A H 0.315431 0.295574 0.216928 0.134 Uiso 1 1 calc R U . . .
H73B H 0.331702 0.213613 0.180815 0.134 Uiso 1 1 calc R U . . .
H73C H 0.380693 0.294014 0.162077 0.134 Uiso 1 1 calc R U . . .
C14 C 0.6329(3) 0.6706(3) 0.3373(2) 0.0591(11) Uani 1 1 d . . . . .
C24 C 0.6070(4) 0.7421(3) 0.3377(3) 0.0698(13) Uani 1 1 d . . . . .
H24 H 0.617839 0.779893 0.379705 0.084 Uiso 1 1 calc R U . . .
C34 C 0.5655(4) 0.7570(3) 0.2764(3) 0.0717(13) Uani 1 1 d . . . . .
H34 H 0.549104 0.805455 0.276653 0.086 Uiso 1 1 calc R U . . .
C44 C 0.5485(3) 0.7029(3) 0.2168(3) 0.0621(12) Uani 1 1 d . . . . .
H44 H 0.520599 0.713668 0.175255 0.075 Uiso 1 1 calc R U . . .
C54 C 0.5707(3) 0.6336(3) 0.2154(2) 0.0546(10) Uani 1 1 d . . . . .
H54 H 0.556812 0.595546 0.172908 0.066 Uiso 1 1 calc R U . . .
C64 C 0.6125(3) 0.6177(2) 0.2741(2) 0.0534(10) Uani 1 1 d . . . . .
H64 H 0.628313 0.568719 0.271888 0.064 Uiso 1 1 calc R U . . .
C74 C 0.6827(5) 0.6530(4) 0.4005(3) 0.106(2) Uani 1 1 d . . . . .
H74A H 0.651847 0.674340 0.435404 0.159 Uiso 1 1 calc R U . . .
H74B H 0.765832 0.678603 0.416642 0.159 Uiso 1 1 calc R U . . .
H74C H 0.663315 0.594521 0.391276 0.159 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O11 1.7945(19) . ?
Ti1 N11 2.174(2) . ?
Ti1 Cl31 2.2462(9) . ?
Ti1 N21 2.284(2) . ?
Ti1 Cl21 2.2906(9) . ?
Ti1 Cl11 2.3473(9) . ?
Ti1 C61 2.710(3) . ?
P11 C11 1.839(3) . ?
P11 C111 1.868(4) . ?
P11 C151 1.872(4) . ?
P11 C271 1.904(3) . ?
P21 C101 1.872(3) . ?
P21 C231 1.881(3) . ?
P21 C191 1.888(3) . ?
O11 C271 1.414(3) . ?
N11 C21 1.317(3) . ?
N11 C61 1.345(3) . ?
N21 C91 1.327(3) . ?
N21 C61 1.356(3) . ?
C11 C21 1.510(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C21 C31 1.413(4) . ?
C31 C41 1.370(4) . ?
C31 H31 0.9500 . ?
C41 C51 1.407(4) . ?
C41 H41 0.9500 . ?
C51 C61 1.401(4) . ?
C51 C71 1.421(4) . ?
C71 C81 1.364(4) . ?
C71 H71 0.9500 . ?
C81 C91 1.429(4) . ?
C81 H81 0.9500 . ?
C91 C101 1.490(4) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C111 C121 1.535(5) . ?
C111 C131 1.545(4) . ?
C111 C141 1.545(4) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C151 C171 1.540(5) . ?
C151 C161 1.541(6) . ?
C151 C181 1.552(5) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C191 C201 1.526(4) . ?
C191 C221 1.536(5) . ?
C191 C211 1.540(4) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C231 C241 1.531(4) . ?
C231 C251 1.532(4) . ?
C231 C261 1.538(4) . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C251 H25A 0.9800 . ?
C251 H25B 0.9800 . ?
C251 H25C 0.9800 . ?
C261 H26A 0.9800 . ?
C261 H26B 0.9800 . ?
C261 H26C 0.9800 . ?
C271 C281 1.562(4) . ?
C271 H271 1.0000 . ?
C281 C291 1.528(4) . ?
C281 C351 1.532(4) . ?
C281 H281 1.0000 . ?
C291 C341 1.394(4) . ?
C291 C301 1.396(4) . ?
C301 C311 1.382(4) . ?
C301 H301 0.9500 . ?
C311 C321 1.385(4) . ?
C311 H311 0.9500 . ?
C321 C331 1.375(5) . ?
C321 H321 0.9500 . ?
C331 C341 1.391(5) . ?
C331 H331 0.9500 . ?
C341 H341 0.9500 . ?
C351 C401 1.384(4) . ?
C351 C361 1.393(4) . ?
C361 C371 1.378(4) . ?
C361 H361 0.9500 . ?
C371 C381 1.366(5) . ?
C371 H371 0.9500 . ?
C381 C391 1.381(5) . ?
C381 H381 0.9500 . ?
C391 C401 1.379(5) . ?
C391 H391 0.9500 . ?
C401 H401 0.9500 . ?
F1A C72 1.279(4) . ?
F2A C72 1.330(4) . ?
F3A C72 1.315(5) . ?
F1B C72 1.313(5) . ?
F2B C72 1.328(5) . ?
F3B C72 1.300(5) . ?
F4A C82 1.330(5) . ?
F5A C82 1.327(6) . ?
F6A C82 1.337(5) . ?
F4B C82 1.325(6) . ?
F5B C82 1.340(6) . ?
F6B C82 1.317(6) . ?
F72 C152 1.342(3) . ?
F82 C152 1.338(3) . ?
F92 C152 1.322(3) . ?
F102 C162 1.314(3) . ?
F112 C162 1.325(3) . ?
F122 C162 1.331(3) . ?
F13A C232 1.318(6) . ?
F14A C232 1.315(6) . ?
F15A C232 1.360(6) . ?
F13B C232 1.336(6) . ?
F14B C232 1.341(6) . ?
F15B C232 1.315(6) . ?
F162 C242 1.327(4) . ?
F172 C242 1.334(4) . ?
F182 C242 1.328(4) . ?
F192 C312 1.324(4) . ?
F202 C312 1.319(4) . ?
F212 C312 1.318(4) . ?
F22A C322 1.328(6) . ?
F23A C322 1.332(6) . ?
F24A C322 1.320(6) . ?
F22B C322 1.324(6) . ?
F23B C322 1.318(6) . ?
F24B C322 1.339(6) . ?
C12 C22 1.399(4) . ?
C12 C62 1.406(4) . ?
C12 B12 1.651(4) . ?
C22 C32 1.384(4) . ?
C22 H22 0.9500 . ?
C32 C42 1.380(5) . ?
C32 C72 1.492(4) . ?
C42 C52 1.384(5) . ?
C42 H42 0.9500 . ?
C52 C62 1.397(4) . ?
C52 C82 1.497(4) . ?
C62 H62 0.9500 . ?
C92 C142 1.401(4) . ?
C92 C102 1.407(4) . ?
C92 B12 1.642(4) . ?
C102 C112 1.396(4) . ?
C102 H102 0.9500 . ?
C112 C122 1.375(4) . ?
C112 C152 1.496(4) . ?
C122 C132 1.391(4) . ?
C122 H122 0.9500 . ?
C132 C142 1.389(4) . ?
C132 C162 1.494(4) . ?
C142 H142 0.9500 . ?
C172 C222 1.404(4) . ?
C172 C182 1.405(4) . ?
C172 B12 1.646(5) . ?
C182 C192 1.389(4) . ?
C182 H182 0.9500 . ?
C192 C202 1.385(5) . ?
C192 C232 1.499(4) . ?
C202 C212 1.381(5) . ?
C202 H202 0.9500 . ?
C212 C222 1.390(4) . ?
C212 C242 1.495(4) . ?
C222 H222 0.9500 . ?
C252 C302 1.395(4) . ?
C252 C262 1.405(4) . ?
C252 B12 1.638(5) . ?
C262 C272 1.382(4) . ?
C262 H262 0.9500 . ?
C272 C282 1.383(4) . ?
C272 C312 1.496(4) . ?
C282 C292 1.385(4) . ?
C282 H282 0.9500 . ?
C292 C302 1.391(4) . ?
C292 C322 1.497(4) . ?
C302 H302 0.9500 . ?
C13 C63 1.352(6) . ?
C13 C23 1.401(6) . ?
C13 C73 1.450(7) . ?
C23 C33 1.377(8) . ?
C23 H23 0.9500 . ?
C33 C43 1.403(9) . ?
C33 H33 0.9500 . ?
C43 C53 1.384(9) . ?
C43 H43 0.9500 . ?
C53 C63 1.400(8) . ?
C53 H53 0.9500 . ?
C63 H63 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C14 C64 1.384(6) . ?
C14 C24 1.412(6) . ?
C14 C74 1.478(6) . ?
C24 C34 1.394(6) . ?
C24 H24 0.9500 . ?
C34 C44 1.348(6) . ?
C34 H34 0.9500 . ?
C44 C54 1.348(6) . ?
C44 H44 0.9500 . ?
C54 C64 1.356(6) . ?
C54 H54 0.9500 . ?
C64 H64 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Ti1 N11 89.67(9) . . ?
O11 Ti1 Cl31 110.38(7) . . ?
N11 Ti1 Cl31 159.95(7) . . ?
O11 Ti1 N21 147.93(9) . . ?
N11 Ti1 N21 59.40(8) . . ?
Cl31 Ti1 N21 100.73(6) . . ?
O11 Ti1 Cl21 96.42(7) . . ?
N11 Ti1 Cl21 83.40(7) . . ?
Cl31 Ti1 Cl21 94.17(3) . . ?
N21 Ti1 Cl21 88.70(6) . . ?
O11 Ti1 Cl11 90.48(7) . . ?
N11 Ti1 Cl11 84.31(7) . . ?
Cl31 Ti1 Cl11 94.97(3) . . ?
N21 Ti1 Cl11 79.01(6) . . ?
Cl21 Ti1 Cl11 165.86(3) . . ?
O11 Ti1 C61 118.52(9) . . ?
N11 Ti1 C61 29.44(8) . . ?
Cl31 Ti1 C61 130.72(6) . . ?
N21 Ti1 C61 29.99(8) . . ?
Cl21 Ti1 C61 86.46(6) . . ?
Cl11 Ti1 C61 79.41(6) . . ?
C11 P11 C111 106.39(14) . . ?
C11 P11 C151 100.30(16) . . ?
C111 P11 C151 118.79(19) . . ?
C11 P11 C271 108.28(13) . . ?
C111 P11 C271 110.58(15) . . ?
C151 P11 C271 111.42(15) . . ?
C101 P21 C231 102.34(13) . . ?
C101 P21 C191 97.92(13) . . ?
C231 P21 C191 111.23(14) . . ?
C271 O11 Ti1 137.72(18) . . ?
C21 N11 C61 120.0(2) . . ?
C21 N11 Ti1 142.05(19) . . ?
C61 N11 Ti1 97.96(17) . . ?
C91 N21 C61 118.3(2) . . ?
C91 N21 Ti1 148.82(19) . . ?
C61 N21 Ti1 92.67(16) . . ?
C21 C11 P11 124.1(2) . . ?
C21 C11 H11A 106.3 . . ?
P11 C11 H11A 106.3 . . ?
C21 C11 H11B 106.3 . . ?
P11 C11 H11B 106.3 . . ?
H11A C11 H11B 106.4 . . ?
N11 C21 C31 119.9(3) . . ?
N11 C21 C11 115.8(2) . . ?
C31 C21 C11 123.6(3) . . ?
C41 C31 C21 120.3(3) . . ?
C41 C31 H31 119.8 . . ?
C21 C31 H31 119.8 . . ?
C31 C41 C51 120.2(3) . . ?
C31 C41 H41 119.9 . . ?
C51 C41 H41 119.9 . . ?
C61 C51 C41 115.3(3) . . ?
C61 C51 C71 115.0(3) . . ?
C41 C51 C71 129.6(3) . . ?
N11 C61 N21 109.9(2) . . ?
N11 C61 C51 124.2(3) . . ?
N21 C61 C51 126.0(2) . . ?
N11 C61 Ti1 52.61(14) . . ?
N21 C61 Ti1 57.33(13) . . ?
C51 C61 Ti1 176.4(2) . . ?
C81 C71 C51 119.2(3) . . ?
C81 C71 H71 120.4 . . ?
C51 C71 H71 120.4 . . ?
C71 C81 C91 121.7(3) . . ?
C71 C81 H81 119.2 . . ?
C91 C81 H81 119.2 . . ?
N21 C91 C81 119.8(3) . . ?
N21 C91 C101 118.2(2) . . ?
C81 C91 C101 121.9(2) . . ?
C91 C101 P21 114.5(2) . . ?
C91 C101 H10A 108.6 . . ?
P21 C101 H10A 108.6 . . ?
C91 C101 H10B 108.6 . . ?
P21 C101 H10B 108.6 . . ?
H10A C101 H10B 107.6 . . ?
C121 C111 C131 108.8(3) . . ?
C121 C111 C141 109.8(3) . . ?
C131 C111 C141 107.9(3) . . ?
C121 C111 P11 108.4(2) . . ?
C131 C111 P11 109.1(3) . . ?
C141 C111 P11 112.8(2) . . ?
C111 C121 H12A 109.5 . . ?
C111 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C111 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C111 C131 H13A 109.5 . . ?
C111 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C111 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C111 C141 H14A 109.5 . . ?
C111 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C111 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C171 C151 C161 109.7(3) . . ?
C171 C151 C181 108.2(3) . . ?
C161 C151 C181 108.8(4) . . ?
C171 C151 P11 113.1(3) . . ?
C161 C151 P11 106.5(2) . . ?
C181 C151 P11 110.6(3) . . ?
C151 C161 H16A 109.5 . . ?
C151 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C151 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C151 C171 H17A 109.5 . . ?
C151 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C151 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C151 C181 H18A 109.5 . . ?
C151 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C151 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C201 C191 C221 108.5(3) . . ?
C201 C191 C211 109.8(3) . . ?
C221 C191 C211 106.9(3) . . ?
C201 C191 P21 116.5(2) . . ?
C221 C191 P21 104.9(2) . . ?
C211 C191 P21 109.8(2) . . ?
C191 C201 H20A 109.5 . . ?
C191 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C191 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C191 C211 H21A 109.5 . . ?
C191 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
C191 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C191 C221 H22A 109.5 . . ?
C191 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C191 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C241 C231 C251 110.4(3) . . ?
C241 C231 C261 108.7(3) . . ?
C251 C231 C261 106.8(3) . . ?
C241 C231 P21 117.3(2) . . ?
C251 C231 P21 107.3(2) . . ?
C261 C231 P21 105.9(2) . . ?
C231 C241 H24A 109.5 . . ?
C231 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C231 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C231 C251 H25A 109.5 . . ?
C231 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C231 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C231 C261 H26A 109.5 . . ?
C231 C261 H26B 109.5 . . ?
H26A C261 H26B 109.5 . . ?
C231 C261 H26C 109.5 . . ?
H26A C261 H26C 109.5 . . ?
H26B C261 H26C 109.5 . . ?
O11 C271 C281 111.3(2) . . ?
O11 C271 P11 107.54(18) . . ?
C281 C271 P11 116.97(19) . . ?
O11 C271 H271 106.8 . . ?
C281 C271 H271 106.8 . . ?
P11 C271 H271 106.8 . . ?
C291 C281 C351 109.7(2) . . ?
C291 C281 C271 112.0(2) . . ?
C351 C281 C271 113.0(2) . . ?
C291 C281 H281 107.3 . . ?
C351 C281 H281 107.3 . . ?
C271 C281 H281 107.3 . . ?
C341 C291 C301 118.2(3) . . ?
C341 C291 C281 119.4(3) . . ?
C301 C291 C281 122.3(3) . . ?
C311 C301 C291 120.9(3) . . ?
C311 C301 H301 119.5 . . ?
C291 C301 H301 119.5 . . ?
C301 C311 C321 120.3(3) . . ?
C301 C311 H311 119.9 . . ?
C321 C311 H311 119.9 . . ?
C331 C321 C311 119.5(3) . . ?
C331 C321 H321 120.2 . . ?
C311 C321 H321 120.2 . . ?
C321 C331 C341 120.5(3) . . ?
C321 C331 H331 119.7 . . ?
C341 C331 H331 119.7 . . ?
C331 C341 C291 120.5(3) . . ?
C331 C341 H341 119.8 . . ?
C291 C341 H341 119.8 . . ?
C401 C351 C361 118.0(3) . . ?
C401 C351 C281 118.3(3) . . ?
C361 C351 C281 123.5(3) . . ?
C371 C361 C351 120.7(3) . . ?
C371 C361 H361 119.6 . . ?
C351 C361 H361 119.6 . . ?
C381 C371 C361 120.4(3) . . ?
C381 C371 H371 119.8 . . ?
C361 C371 H371 119.8 . . ?
C371 C381 C391 119.8(3) . . ?
C371 C381 H381 120.1 . . ?
C391 C381 H381 120.1 . . ?
C401 C391 C381 120.0(3) . . ?
C401 C391 H391 120.0 . . ?
C381 C391 H391 120.0 . . ?
C391 C401 C351 121.1(3) . . ?
C391 C401 H401 119.5 . . ?
C351 C401 H401 119.5 . . ?
C22 C12 C62 115.1(3) . . ?
C22 C12 B12 123.4(3) . . ?
C62 C12 B12 121.4(3) . . ?
C32 C22 C12 122.9(3) . . ?
C32 C22 H22 118.5 . . ?
C12 C22 H22 118.5 . . ?
C42 C32 C22 120.9(3) . . ?
C42 C32 C72 118.9(3) . . ?
C22 C32 C72 120.2(3) . . ?
C32 C42 C52 117.9(3) . . ?
C32 C42 H42 121.0 . . ?
C52 C42 H42 121.0 . . ?
C42 C52 C62 121.1(3) . . ?
C42 C52 C82 119.8(3) . . ?
C62 C52 C82 119.1(3) . . ?
C52 C62 C12 121.9(3) . . ?
C52 C62 H62 119.1 . . ?
C12 C62 H62 119.1 . . ?
F3B C72 F1B 106.2(6) . . ?
F1A C72 F3A 106.2(5) . . ?
F3B C72 F2B 104.1(6) . . ?
F1B C72 F2B 104.8(6) . . ?
F1A C72 F2A 105.3(4) . . ?
F3A C72 F2A 106.5(5) . . ?
F1A C72 C32 113.8(3) . . ?
F3B C72 C32 113.7(4) . . ?
F1B C72 C32 112.6(4) . . ?
F3A C72 C32 111.6(3) . . ?
F2B C72 C32 114.4(4) . . ?
F2A C72 C32 112.9(3) . . ?
F6B C82 F4B 108.2(8) . . ?
F5A C82 F4A 109.8(7) . . ?
F5A C82 F6A 105.6(6) . . ?
F4A C82 F6A 105.5(6) . . ?
F6B C82 F5B 106.2(9) . . ?
F4B C82 F5B 102.1(7) . . ?
F6B C82 C52 113.9(8) . . ?
F4B C82 C52 114.0(7) . . ?
F5A C82 C52 112.5(5) . . ?
F4A C82 C52 111.5(5) . . ?
F6A C82 C52 111.7(5) . . ?
F5B C82 C52 111.5(6) . . ?
C142 C92 C102 114.5(3) . . ?
C142 C92 B12 124.3(3) . . ?
C102 C92 B12 121.2(3) . . ?
C112 C102 C92 122.9(3) . . ?
C112 C102 H102 118.6 . . ?
C92 C102 H102 118.6 . . ?
C122 C112 C102 120.9(3) . . ?
C122 C112 C152 120.4(3) . . ?
C102 C112 C152 118.7(3) . . ?
C112 C122 C132 118.0(3) . . ?
C112 C122 H122 121.0 . . ?
C132 C122 H122 121.0 . . ?
C142 C132 C122 120.7(3) . . ?
C142 C132 C162 120.2(3) . . ?
C122 C132 C162 119.0(3) . . ?
C132 C142 C92 123.1(3) . . ?
C132 C142 H142 118.5 . . ?
C92 C142 H142 118.5 . . ?
F92 C152 F82 106.7(3) . . ?
F92 C152 F72 107.1(3) . . ?
F82 C152 F72 105.0(2) . . ?
F92 C152 C112 113.3(3) . . ?
F82 C152 C112 112.0(2) . . ?
F72 C152 C112 112.2(3) . . ?
F102 C162 F112 107.6(3) . . ?
F102 C162 F122 104.7(3) . . ?
F112 C162 F122 104.9(3) . . ?
F102 C162 C132 113.3(3) . . ?
F112 C162 C132 113.7(3) . . ?
F122 C162 C132 111.9(3) . . ?
C222 C172 C182 115.8(3) . . ?
C222 C172 B12 125.3(3) . . ?
C182 C172 B12 118.9(3) . . ?
C192 C182 C172 122.2(3) . . ?
C192 C182 H182 118.9 . . ?
C172 C182 H182 118.9 . . ?
C202 C192 C182 120.4(3) . . ?
C202 C192 C232 120.2(3) . . ?
C182 C192 C232 119.3(3) . . ?
C212 C202 C192 118.6(3) . . ?
C212 C202 H202 120.7 . . ?
C192 C202 H202 120.7 . . ?
C202 C212 C222 121.0(3) . . ?
C202 C212 C242 118.6(3) . . ?
C222 C212 C242 120.3(3) . . ?
C212 C222 C172 121.8(3) . . ?
C212 C222 H222 119.1 . . ?
C172 C222 H222 119.1 . . ?
F14A C232 F13A 111.0(8) . . ?
F15B C232 F13B 109.2(7) . . ?
F15B C232 F14B 105.9(6) . . ?
F13B C232 F14B 103.9(7) . . ?
F14A C232 F15A 105.3(8) . . ?
F13A C232 F15A 102.8(8) . . ?
F14A C232 C192 114.7(8) . . ?
F15B C232 C192 115.3(7) . . ?
F13A C232 C192 113.7(7) . . ?
F13B C232 C192 110.9(6) . . ?
F14B C232 C192 110.9(6) . . ?
F15A C232 C192 108.2(7) . . ?
F162 C242 F182 105.5(3) . . ?
F162 C242 F172 105.1(3) . . ?
F182 C242 F172 106.6(3) . . ?
F162 C242 C212 113.2(3) . . ?
F182 C242 C212 113.5(3) . . ?
F172 C242 C212 112.3(3) . . ?
C302 C252 C262 115.1(3) . . ?
C302 C252 B12 126.1(3) . . ?
C262 C252 B12 118.5(3) . . ?
C272 C262 C252 123.0(3) . . ?
C272 C262 H262 118.5 . . ?
C252 C262 H262 118.5 . . ?
C262 C272 C282 120.6(3) . . ?
C262 C272 C312 120.1(3) . . ?
C282 C272 C312 119.2(3) . . ?
C272 C282 C292 117.8(3) . . ?
C272 C282 H282 121.1 . . ?
C292 C282 H282 121.1 . . ?
C282 C292 C302 121.2(3) . . ?
C282 C292 C322 118.9(3) . . ?
C302 C292 C322 119.9(3) . . ?
C292 C302 C252 122.2(3) . . ?
C292 C302 H302 118.9 . . ?
C252 C302 H302 118.9 . . ?
F212 C312 F202 107.8(3) . . ?
F212 C312 F192 105.0(3) . . ?
F202 C312 F192 104.9(3) . . ?
F212 C312 C272 111.8(3) . . ?
F202 C312 C272 113.4(3) . . ?
F192 C312 C272 113.4(3) . . ?
F23B C322 F22B 109.2(8) . . ?
F24A C322 F22A 107.8(7) . . ?
F24A C322 F23A 105.9(6) . . ?
F22A C322 F23A 105.7(7) . . ?
F23B C322 F24B 105.8(7) . . ?
F22B C322 F24B 103.4(7) . . ?
F23B C322 C292 113.1(7) . . ?
F24A C322 C292 113.2(7) . . ?
F22B C322 C292 113.9(6) . . ?
F22A C322 C292 112.2(6) . . ?
F23A C322 C292 111.6(5) . . ?
F24B C322 C292 110.7(6) . . ?
C252 B12 C92 112.7(2) . . ?
C252 B12 C172 107.2(2) . . ?
C92 B12 C172 110.3(3) . . ?
C252 B12 C12 107.9(2) . . ?
C92 B12 C12 108.2(2) . . ?
C172 B12 C12 110.6(2) . . ?
C63 C13 C23 122.5(6) . . ?
C63 C13 C73 118.6(5) . . ?
C23 C13 C73 118.9(5) . . ?
C33 C23 C13 116.5(6) . . ?
C33 C23 H23 121.8 . . ?
C13 C23 H23 121.8 . . ?
C23 C33 C43 123.1(7) . . ?
C23 C33 H33 118.4 . . ?
C43 C33 H33 118.4 . . ?
C53 C43 C33 117.8(7) . . ?
C53 C43 H43 121.1 . . ?
C33 C43 H43 121.1 . . ?
C43 C53 C63 120.2(8) . . ?
C43 C53 H53 119.9 . . ?
C63 C53 H53 119.9 . . ?
C13 C63 C53 119.9(6) . . ?
C13 C63 H63 120.1 . . ?
C53 C63 H63 120.1 . . ?
C13 C73 H73A 109.5 . . ?
C13 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C13 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C64 C14 C24 116.7(4) . . ?
C64 C14 C74 120.7(5) . . ?
C24 C14 C74 122.5(5) . . ?
C34 C24 C14 119.8(4) . . ?
C34 C24 H24 120.1 . . ?
C14 C24 H24 120.1 . . ?
C44 C34 C24 120.2(5) . . ?
C44 C34 H34 119.9 . . ?
C24 C34 H34 119.9 . . ?
C34 C44 C54 120.8(5) . . ?
C34 C44 H44 119.6 . . ?
C54 C44 H44 119.6 . . ?
C44 C54 C64 120.5(4) . . ?
C44 C54 H54 119.7 . . ?
C64 C54 H54 119.7 . . ?
C54 C64 C14 122.0(4) . . ?
C54 C64 H64 119.0 . . ?
C14 C64 H64 119.0 . . ?
C14 C74 H74A 109.5 . . ?
C14 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C14 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 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
N11 Ti1 O11 C271 -64.2(3) . . . . ?
Cl31 Ti1 O11 C271 115.6(2) . . . . ?
N21 Ti1 O11 C271 -49.6(3) . . . . ?
Cl21 Ti1 O11 C271 -147.5(2) . . . . ?
Cl11 Ti1 O11 C271 20.2(2) . . . . ?
C61 Ti1 O11 C271 -58.0(3) . . . . ?
C111 P11 C11 C21 63.8(3) . . . . ?
C151 P11 C11 C21 -171.9(3) . . . . ?
C271 P11 C11 C21 -55.1(3) . . . . ?
C61 N11 C21 C31 -3.5(4) . . . . ?
Ti1 N11 C21 C31 179.0(2) . . . . ?
C61 N11 C21 C11 167.1(3) . . . . ?
Ti1 N11 C21 C11 -10.4(5) . . . . ?
P11 C11 C21 N11 72.1(3) . . . . ?
P11 C11 C21 C31 -117.7(3) . . . . ?
N11 C21 C31 C41 0.9(4) . . . . ?
C11 C21 C31 C41 -168.9(3) . . . . ?
C21 C31 C41 C51 1.8(5) . . . . ?
C31 C41 C51 C61 -1.8(4) . . . . ?
C31 C41 C51 C71 177.3(3) . . . . ?
C21 N11 C61 N21 -175.2(2) . . . . ?
Ti1 N11 C61 N21 3.2(2) . . . . ?
C21 N11 C61 C51 3.6(4) . . . . ?
Ti1 N11 C61 C51 -177.9(2) . . . . ?
C21 N11 C61 Ti1 -178.4(3) . . . . ?
C91 N21 C61 N11 -179.1(2) . . . . ?
Ti1 N21 C61 N11 -3.0(2) . . . . ?
C91 N21 C61 C51 2.1(4) . . . . ?
Ti1 N21 C61 C51 178.2(3) . . . . ?
C91 N21 C61 Ti1 -176.1(3) . . . . ?
C41 C51 C61 N11 -0.9(4) . . . . ?
C71 C51 C61 N11 179.9(3) . . . . ?
C41 C51 C61 N21 177.8(3) . . . . ?
C71 C51 C61 N21 -1.5(4) . . . . ?
C61 C51 C71 C81 -0.1(4) . . . . ?
C41 C51 C71 C81 -179.1(3) . . . . ?
C51 C71 C81 C91 0.8(4) . . . . ?
C61 N21 C91 C81 -1.2(4) . . . . ?
Ti1 N21 C91 C81 -173.5(3) . . . . ?
C61 N21 C91 C101 177.4(2) . . . . ?
Ti1 N21 C91 C101 5.1(5) . . . . ?
C71 C81 C91 N21 -0.2(4) . . . . ?
C71 C81 C91 C101 -178.8(3) . . . . ?
N21 C91 C101 P21 132.5(2) . . . . ?
C81 C91 C101 P21 -49.0(3) . . . . ?
C231 P21 C101 C91 -84.5(2) . . . . ?
C191 P21 C101 C91 161.6(2) . . . . ?
C11 P11 C111 C121 -77.6(2) . . . . ?
C151 P11 C111 C121 170.4(2) . . . . ?
C271 P11 C111 C121 39.8(3) . . . . ?
C11 P11 C111 C131 40.8(3) . . . . ?
C151 P11 C111 C131 -71.2(3) . . . . ?
C271 P11 C111 C131 158.1(2) . . . . ?
C11 P11 C111 C141 160.6(2) . . . . ?
C151 P11 C111 C141 48.7(3) . . . . ?
C271 P11 C111 C141 -82.0(3) . . . . ?
C11 P11 C151 C171 -169.5(3) . . . . ?
C111 P11 C151 C171 -54.2(3) . . . . ?
C271 P11 C151 C171 76.1(3) . . . . ?
C11 P11 C151 C161 70.0(3) . . . . ?
C111 P11 C151 C161 -174.7(2) . . . . ?
C271 P11 C151 C161 -44.4(3) . . . . ?
C11 P11 C151 C181 -48.0(4) . . . . ?
C111 P11 C151 C181 67.3(4) . . . . ?
C271 P11 C151 C181 -162.4(3) . . . . ?
C101 P21 C191 C201 38.0(3) . . . . ?
C231 P21 C191 C201 -68.6(3) . . . . ?
C101 P21 C191 C221 -82.0(2) . . . . ?
C231 P21 C191 C221 171.4(2) . . . . ?
C101 P21 C191 C211 163.5(2) . . . . ?
C231 P21 C191 C211 56.9(3) . . . . ?
C101 P21 C231 C241 -60.8(3) . . . . ?
C191 P21 C231 C241 42.9(3) . . . . ?
C101 P21 C231 C251 174.5(2) . . . . ?
C191 P21 C231 C251 -81.9(2) . . . . ?
C101 P21 C231 C261 60.6(2) . . . . ?
C191 P21 C231 C261 164.3(2) . . . . ?
Ti1 O11 C271 C281 -128.9(2) . . . . ?
Ti1 O11 C271 P11 101.8(2) . . . . ?
O11 C271 C281 C291 157.6(2) . . . . ?
P11 C271 C281 C291 -78.3(3) . . . . ?
O11 C271 C281 C351 33.0(3) . . . . ?
P11 C271 C281 C351 157.1(2) . . . . ?
C351 C281 C291 C341 -97.6(3) . . . . ?
C271 C281 C291 C341 136.0(3) . . . . ?
C351 C281 C291 C301 77.8(3) . . . . ?
C271 C281 C291 C301 -48.6(4) . . . . ?
C341 C291 C301 C311 -2.2(4) . . . . ?
C281 C291 C301 C311 -177.6(3) . . . . ?
C291 C301 C311 C321 0.7(5) . . . . ?
C301 C311 C321 C331 0.9(5) . . . . ?
C311 C321 C331 C341 -1.0(5) . . . . ?
C321 C331 C341 C291 -0.5(5) . . . . ?
C301 C291 C341 C331 2.1(4) . . . . ?
C281 C291 C341 C331 177.7(3) . . . . ?
C291 C281 C351 C401 105.8(3) . . . . ?
C271 C281 C351 C401 -128.4(3) . . . . ?
C291 C281 C351 C361 -69.6(3) . . . . ?
C271 C281 C351 C361 56.2(4) . . . . ?
C401 C351 C361 C371 2.6(4) . . . . ?
C281 C351 C361 C371 178.1(3) . . . . ?
C351 C361 C371 C381 -2.1(5) . . . . ?
C361 C371 C381 C391 0.2(5) . . . . ?
C371 C381 C391 C401 0.9(5) . . . . ?
C381 C391 C401 C351 -0.3(5) . . . . ?
C361 C351 C401 C391 -1.5(5) . . . . ?
C281 C351 C401 C391 -177.1(3) . . . . ?
C62 C12 C22 C32 -2.0(4) . . . . ?
B12 C12 C22 C32 178.2(3) . . . . ?
C12 C22 C32 C42 -0.6(5) . . . . ?
C12 C22 C32 C72 177.8(3) . . . . ?
C22 C32 C42 C52 2.4(5) . . . . ?
C72 C32 C42 C52 -176.0(3) . . . . ?
C32 C42 C52 C62 -1.6(5) . . . . ?
C32 C42 C52 C82 177.4(3) . . . . ?
C42 C52 C62 C12 -1.1(5) . . . . ?
C82 C52 C62 C12 179.9(3) . . . . ?
C22 C12 C62 C52 2.8(5) . . . . ?
B12 C12 C62 C52 -177.3(3) . . . . ?
C42 C32 C72 F1A -109.5(6) . . . . ?
C22 C32 C72 F1A 72.0(6) . . . . ?
C42 C32 C72 F3B -50.0(10) . . . . ?
C22 C32 C72 F3B 131.6(9) . . . . ?
C42 C32 C72 F1B 71.0(8) . . . . ?
C22 C32 C72 F1B -107.5(8) . . . . ?
C42 C32 C72 F3A 130.3(7) . . . . ?
C22 C32 C72 F3A -48.1(7) . . . . ?
C42 C32 C72 F2B -169.5(8) . . . . ?
C22 C32 C72 F2B 12.1(9) . . . . ?
C42 C32 C72 F2A 10.4(7) . . . . ?
C22 C32 C72 F2A -168.0(6) . . . . ?
C42 C52 C82 F6B 112.3(12) . . . . ?
C62 C52 C82 F6B -68.7(12) . . . . ?
C42 C52 C82 F4B -12.6(9) . . . . ?
C62 C52 C82 F4B 166.3(8) . . . . ?
C42 C52 C82 F5A -111.7(8) . . . . ?
C62 C52 C82 F5A 67.3(8) . . . . ?
C42 C52 C82 F4A 12.1(10) . . . . ?
C62 C52 C82 F4A -169.0(10) . . . . ?
C42 C52 C82 F6A 129.8(7) . . . . ?
C62 C52 C82 F6A -51.2(8) . . . . ?
C42 C52 C82 F5B -127.6(10) . . . . ?
C62 C52 C82 F5B 51.4(10) . . . . ?
C142 C92 C102 C112 0.1(4) . . . . ?
B12 C92 C102 C112 178.2(3) . . . . ?
C92 C102 C112 C122 1.1(5) . . . . ?
C92 C102 C112 C152 -176.8(3) . . . . ?
C102 C112 C122 C132 -1.1(4) . . . . ?
C152 C112 C122 C132 176.7(3) . . . . ?
C112 C122 C132 C142 0.1(4) . . . . ?
C112 C122 C132 C162 -176.3(3) . . . . ?
C122 C132 C142 C92 1.2(4) . . . . ?
C162 C132 C142 C92 177.5(3) . . . . ?
C102 C92 C142 C132 -1.3(4) . . . . ?
B12 C92 C142 C132 -179.2(3) . . . . ?
C122 C112 C152 F92 -2.9(4) . . . . ?
C102 C112 C152 F92 175.0(3) . . . . ?
C122 C112 C152 F82 -123.7(3) . . . . ?
C102 C112 C152 F82 54.2(4) . . . . ?
C122 C112 C152 F72 118.6(3) . . . . ?
C102 C112 C152 F72 -63.5(4) . . . . ?
C142 C132 C162 F102 145.4(3) . . . . ?
C122 C132 C162 F102 -38.2(4) . . . . ?
C142 C132 C162 F112 22.1(4) . . . . ?
C122 C132 C162 F112 -161.5(3) . . . . ?
C142 C132 C162 F122 -96.5(3) . . . . ?
C122 C132 C162 F122 79.9(4) . . . . ?
C222 C172 C182 C192 -4.5(5) . . . . ?
B12 C172 C182 C192 175.8(3) . . . . ?
C172 C182 C192 C202 3.8(6) . . . . ?
C172 C182 C192 C232 -178.6(3) . . . . ?
C182 C192 C202 C212 -0.2(6) . . . . ?
C232 C192 C202 C212 -177.7(3) . . . . ?
C192 C202 C212 C222 -2.6(5) . . . . ?
C192 C202 C212 C242 175.3(3) . . . . ?
C202 C212 C222 C172 1.8(5) . . . . ?
C242 C212 C222 C172 -176.0(3) . . . . ?
C182 C172 C222 C212 1.7(5) . . . . ?
B12 C172 C222 C212 -178.6(3) . . . . ?
C202 C192 C232 F14A -35.5(12) . . . . ?
C182 C192 C232 F14A 147.0(11) . . . . ?
C202 C192 C232 F15B 99.0(10) . . . . ?
C182 C192 C232 F15B -78.6(10) . . . . ?
C202 C192 C232 F13A -164.7(13) . . . . ?
C182 C192 C232 F13A 17.7(13) . . . . ?
C202 C192 C232 F13B -136.3(12) . . . . ?
C182 C192 C232 F13B 46.1(12) . . . . ?
C202 C192 C232 F14B -21.4(9) . . . . ?
C182 C192 C232 F14B 161.0(8) . . . . ?
C202 C192 C232 F15A 81.8(9) . . . . ?
C182 C192 C232 F15A -95.8(9) . . . . ?
C202 C212 C242 F162 40.9(5) . . . . ?
C222 C212 C242 F162 -141.2(3) . . . . ?
C202 C212 C242 F182 161.2(3) . . . . ?
C222 C212 C242 F182 -21.0(5) . . . . ?
C202 C212 C242 F172 -77.9(4) . . . . ?
C222 C212 C242 F172 100.0(4) . . . . ?
C302 C252 C262 C272 -1.7(5) . . . . ?
B12 C252 C262 C272 172.9(3) . . . . ?
C252 C262 C272 C282 0.8(5) . . . . ?
C252 C262 C272 C312 -176.3(3) . . . . ?
C262 C272 C282 C292 0.4(5) . . . . ?
C312 C272 C282 C292 177.5(3) . . . . ?
C272 C282 C292 C302 -0.5(5) . . . . ?
C272 C282 C292 C322 179.1(3) . . . . ?
C282 C292 C302 C252 -0.4(5) . . . . ?
C322 C292 C302 C252 180.0(3) . . . . ?
C262 C252 C302 C292 1.5(5) . . . . ?
B12 C252 C302 C292 -172.6(3) . . . . ?
C262 C272 C312 F212 82.1(4) . . . . ?
C282 C272 C312 F212 -95.0(4) . . . . ?
C262 C272 C312 F202 -155.8(4) . . . . ?
C282 C272 C312 F202 27.1(5) . . . . ?
C262 C272 C312 F192 -36.3(5) . . . . ?
C282 C272 C312 F192 146.6(3) . . . . ?
C282 C292 C322 F23B 125.7(13) . . . . ?
C302 C292 C322 F23B -54.7(14) . . . . ?
C282 C292 C322 F24A -96.2(10) . . . . ?
C302 C292 C322 F24A 83.4(10) . . . . ?
C282 C292 C322 F22B 0.3(13) . . . . ?
C302 C292 C322 F22B 179.9(13) . . . . ?
C282 C292 C322 F22A 26.0(12) . . . . ?
C302 C292 C322 F22A -154.3(12) . . . . ?
C282 C292 C322 F23A 144.4(8) . . . . ?
C302 C292 C322 F23A -35.9(9) . . . . ?
C282 C292 C322 F24B -115.7(11) . . . . ?
C302 C292 C322 F24B 63.9(12) . . . . ?
C302 C252 B12 C92 -21.5(4) . . . . ?
C262 C252 B12 C92 164.7(3) . . . . ?
C302 C252 B12 C172 -143.0(3) . . . . ?
C262 C252 B12 C172 43.2(4) . . . . ?
C302 C252 B12 C12 97.9(3) . . . . ?
C262 C252 B12 C12 -75.9(3) . . . . ?
C142 C92 B12 C252 -102.6(3) . . . . ?
C102 C92 B12 C252 79.6(3) . . . . ?
C142 C92 B12 C172 17.2(4) . . . . ?
C102 C92 B12 C172 -160.7(3) . . . . ?
C142 C92 B12 C12 138.2(3) . . . . ?
C102 C92 B12 C12 -39.6(4) . . . . ?
C222 C172 B12 C252 -124.2(3) . . . . ?
C182 C172 B12 C252 55.4(4) . . . . ?
C222 C172 B12 C92 112.8(3) . . . . ?
C182 C172 B12 C92 -67.6(4) . . . . ?
C222 C172 B12 C12 -6.9(4) . . . . ?
C182 C172 B12 C12 172.8(3) . . . . ?
C22 C12 B12 C252 1.3(4) . . . . ?
C62 C12 B12 C252 -178.6(3) . . . . ?
C22 C12 B12 C92 123.4(3) . . . . ?
C62 C12 B12 C92 -56.4(4) . . . . ?
C22 C12 B12 C172 -115.7(3) . . . . ?
C62 C12 B12 C172 64.4(4) . . . . ?
C63 C13 C23 C33 2.4(7) . . . . ?
C73 C13 C23 C33 -179.3(5) . . . . ?
C13 C23 C33 C43 -1.4(8) . . . . ?
C23 C33 C43 C53 0.4(9) . . . . ?
C33 C43 C53 C63 -0.2(9) . . . . ?
C23 C13 C63 C53 -2.3(7) . . . . ?
C73 C13 C63 C53 179.4(5) . . . . ?
C43 C53 C63 C13 1.2(8) . . . . ?
C64 C14 C24 C34 -1.4(6) . . . . ?
C74 C14 C24 C34 176.8(4) . . . . ?
C14 C24 C34 C44 1.0(6) . . . . ?
C24 C34 C44 C54 0.4(7) . . . . ?
C34 C44 C54 C64 -1.2(6) . . . . ?
C44 C54 C64 C14 0.7(6) . . . . ?
C24 C14 C64 C54 0.6(6) . . . . ?
C74 C14 C64 C54 -177.7(4) . . . . ?

_refine_diff_density_max         0.497
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_l1212a
_database_code_depnum_ccdc_archive 'CCDC 2303879'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H44 Cl3 N2 P2 Ti, C32 H12 B F24'
_chemical_formula_sum            'C58 H56 B Cl3 F24 N2 P2 Ti'
_chemical_formula_weight         1464.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.2372(13)
_cell_length_b                   18.2261(10)
_cell_length_c                   19.3593(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.255(3)
_cell_angle_gamma                90
_cell_volume                     6434.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20921
_cell_measurement_theta_min      1.09
_cell_measurement_theta_max      25.19

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' -0.0209312 0.0473461 -0.0172008 -0.0494881 -0.0148410 0.0171038
0.0109529 0.0234242 0.0456036

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             2968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.416
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6139
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41765
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.117
_diffrn_reflns_theta_max         25.160
_diffrn_reflns_theta_full        25.160
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11528
_reflns_number_gt                7453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0905P)²+6.3794P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11528
_refine_ls_number_parameters     832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.73051(4) 0.21330(4) 0.19612(4) 0.02393(19) Uani 1 1 d . . . . .
Cl1 Cl 0.81989(6) 0.29432(6) 0.16794(6) 0.0335(3) Uani 1 1 d . . . . .
Cl2 Cl 0.64711(6) 0.12187(6) 0.20528(6) 0.0361(3) Uani 1 1 d . . . . .
Cl3 Cl 0.70219(6) 0.26678(6) 0.29921(5) 0.0356(3) Uani 1 1 d . . . . .
P1 P 0.62261(6) 0.30778(6) 0.13744(5) 0.0255(3) Uani 1 1 d . . . . .
P2 P 0.83598(6) 0.12990(6) 0.27282(5) 0.0236(3) Uani 1 1 d . . . . .
N1 N 0.7072(2) 0.19473(19) 0.08605(17) 0.0315(9) Uani 1 1 d . . . . .
N2 N 0.8016(2) 0.14191(19) 0.13371(17) 0.0293(8) Uani 1 1 d . . . . .
C1 C 0.5960(2) 0.2537(2) 0.0592(2) 0.0317(10) Uani 1 1 d . . . . .
H1A H 0.554295 0.221024 0.070194 0.038 Uiso 1 1 calc R U . . .
H1B H 0.580562 0.287322 0.021692 0.038 Uiso 1 1 calc R U . . .
C2 C 0.6602(3) 0.2090(2) 0.0363(2) 0.0308(10) Uani 1 1 d . . . . .
C3 C 0.6730(3) 0.1795(3) -0.0306(2) 0.0375(11) Uani 1 1 d . . . . .
H3 H 0.639135 0.188929 -0.066906 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7339(3) 0.1374(3) -0.0430(2) 0.0416(12) Uani 1 1 d . . . . .
H4 H 0.742630 0.119153 -0.088199 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7838(3) 0.1211(2) 0.0108(2) 0.0356(11) Uani 1 1 d . . . . .
C6 C 0.7656(3) 0.1508(2) 0.0738(2) 0.0311(10) Uani 1 1 d . . . . .
C7 C 0.8503(3) 0.0809(3) 0.0121(2) 0.0446(13) Uani 1 1 d . . . . .
H7 H 0.867538 0.058106 -0.028839 0.053 Uiso 1 1 calc R U . . .
C8 C 0.8902(3) 0.0745(2) 0.0726(2) 0.0379(12) Uani 1 1 d . . . . .
H8 H 0.935318 0.048550 0.072576 0.046 Uiso 1 1 calc R U . . .
C9 C 0.8644(2) 0.1065(2) 0.1353(2) 0.0304(10) Uani 1 1 d . . . . .
C10 C 0.9032(2) 0.1082(2) 0.2033(2) 0.0307(10) Uani 1 1 d . . . . .
H10A H 0.942232 0.145908 0.202479 0.037 Uiso 1 1 calc R U . . .
H10B H 0.926232 0.059999 0.212401 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6577(2) 0.3965(2) 0.0989(2) 0.0327(10) Uani 1 1 d . . . . .
C12 C 0.7118(3) 0.3771(3) 0.0415(2) 0.0422(12) Uani 1 1 d . . . . .
H12A H 0.685173 0.354561 0.002843 0.063 Uiso 1 1 calc R U . . .
H12B H 0.748350 0.342437 0.059333 0.063 Uiso 1 1 calc R U . . .
H12C H 0.736374 0.421726 0.025610 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6966(3) 0.4414(2) 0.1561(3) 0.0390(11) Uani 1 1 d . . . . .
H13A H 0.733941 0.410881 0.178616 0.059 Uiso 1 1 calc R U . . .
H13B H 0.660528 0.457233 0.190407 0.059 Uiso 1 1 calc R U . . .
H13C H 0.719983 0.484570 0.135573 0.059 Uiso 1 1 calc R U . . .
C14 C 0.5969(3) 0.4437(3) 0.0665(3) 0.0469(13) Uani 1 1 d . . . . .
H14A H 0.618916 0.485828 0.042882 0.070 Uiso 1 1 calc R U . . .
H14B H 0.563923 0.461197 0.102751 0.070 Uiso 1 1 calc R U . . .
H14C H 0.569103 0.414263 0.033079 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5333(2) 0.3229(2) 0.1840(2) 0.0323(10) Uani 1 1 d . . . . .
C16 C 0.4691(3) 0.3420(3) 0.1364(3) 0.0479(13) Uani 1 1 d . . . . .
H16A H 0.424762 0.349220 0.164054 0.072 Uiso 1 1 calc R U . . .
H16B H 0.461052 0.301837 0.103586 0.072 Uiso 1 1 calc R U . . .
H16C H 0.480210 0.387159 0.111095 0.072 Uiso 1 1 calc R U . . .
C17 C 0.5152(3) 0.2502(3) 0.2201(3) 0.0420(12) Uani 1 1 d . . . . .
H17A H 0.553541 0.238893 0.254098 0.063 Uiso 1 1 calc R U . . .
H17B H 0.512726 0.210805 0.185693 0.063 Uiso 1 1 calc R U . . .
H17C H 0.467868 0.254450 0.243465 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5438(3) 0.3815(3) 0.2391(2) 0.0408(12) Uani 1 1 d . . . . .
H18A H 0.549909 0.429439 0.216968 0.061 Uiso 1 1 calc R U . . .
H18B H 0.587488 0.370121 0.266739 0.061 Uiso 1 1 calc R U . . .
H18C H 0.500692 0.382698 0.269179 0.061 Uiso 1 1 calc R U . . .
C19 C 0.8941(2) 0.1769(2) 0.3408(2) 0.0272(10) Uani 1 1 d . . . . .
C20 C 0.9700(2) 0.1426(3) 0.3514(2) 0.0375(11) Uani 1 1 d . . . . .
H20A H 0.997138 0.170566 0.386349 0.056 Uiso 1 1 calc R U . . .
H20B H 0.996957 0.143597 0.307679 0.056 Uiso 1 1 calc R U . . .
H20C H 0.964537 0.091693 0.366812 0.056 Uiso 1 1 calc R U . . .
C21 C 0.8520(3) 0.1788(3) 0.4091(2) 0.0402(12) Uani 1 1 d . . . . .
H21A H 0.849852 0.129200 0.428640 0.060 Uiso 1 1 calc R U . . .
H21B H 0.802169 0.196821 0.400818 0.060 Uiso 1 1 calc R U . . .
H21C H 0.877245 0.211486 0.441643 0.060 Uiso 1 1 calc R U . . .
C22 C 0.9059(3) 0.2564(2) 0.3170(2) 0.0366(11) Uani 1 1 d . . . . .
H22A H 0.858348 0.281054 0.312747 0.055 Uiso 1 1 calc R U . . .
H22B H 0.930482 0.256456 0.272067 0.055 Uiso 1 1 calc R U . . .
H22C H 0.936360 0.282272 0.350908 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8066(3) 0.0356(2) 0.3026(2) 0.0329(10) Uani 1 1 d . . . . .
C24 C 0.7848(3) -0.0089(2) 0.2384(2) 0.0407(12) Uani 1 1 d . . . . .
H24A H 0.763971 -0.056049 0.252756 0.061 Uiso 1 1 calc R U . . .
H24B H 0.828217 -0.017553 0.209931 0.061 Uiso 1 1 calc R U . . .
H24C H 0.748226 0.018487 0.211590 0.061 Uiso 1 1 calc R U . . .
C25 C 0.8667(3) -0.0066(2) 0.3406(2) 0.0432(12) Uani 1 1 d . . . . .
H25A H 0.877169 0.017308 0.384860 0.065 Uiso 1 1 calc R U . . .
H25B H 0.911218 -0.007257 0.312409 0.065 Uiso 1 1 calc R U . . .
H25C H 0.850335 -0.057073 0.348820 0.065 Uiso 1 1 calc R U . . .
C26 C 0.7388(3) 0.0433(3) 0.3490(2) 0.0424(12) Uani 1 1 d . . . . .
H26A H 0.722017 -0.005455 0.363123 0.064 Uiso 1 1 calc R U . . .
H26B H 0.699622 0.068215 0.323306 0.064 Uiso 1 1 calc R U . . .
H26C H 0.751597 0.072164 0.390025 0.064 Uiso 1 1 calc R U . . .
F1 F 0.4324(3) 0.0966(2) 0.09343(16) 0.1109(18) Uani 1 1 d . . . . .
F2 F 0.3736(2) 0.0035(3) 0.1215(2) 0.1132(18) Uani 1 1 d . . . . .
F3 F 0.48497(19) 0.0118(2) 0.14595(16) 0.0736(11) Uani 1 1 d . . . . .
F4 F 0.53651(16) 0.0787(2) 0.38198(16) 0.0656(9) Uani 1 1 d . . . . .
F5 F 0.45092(16) 0.12189(17) 0.44487(13) 0.0499(7) Uani 1 1 d . . . . .
F6 F 0.51789(19) 0.19400(19) 0.38637(17) 0.0720(10) Uani 1 1 d . . . . .
F7 F 0.34715(14) 0.26594(14) 0.03392(13) 0.0404(6) Uani 1 1 d . . . . .
F8 F 0.26567(15) 0.3232(2) -0.02359(13) 0.0574(9) Uani 1 1 d . . . . .
F9 F 0.32491(15) 0.37807(14) 0.05683(14) 0.0471(7) Uani 1 1 d . . . . .
F10 F -0.00611(14) 0.23229(14) 0.11458(14) 0.0407(6) Uani 1 1 d . . . . .
F11 F 0.01558(14) 0.32969(16) 0.05688(14) 0.0468(7) Uani 1 1 d . . . . .
F12 F 0.00247(14) 0.33540(16) 0.16678(14) 0.0480(7) Uani 1 1 d . . . . .
F13 F 0.06003(16) 0.04973(16) 0.47420(13) 0.0507(8) Uani 1 1 d . . . . .
F14 F 0.17427(14) 0.02779(14) 0.48558(11) 0.0395(6) Uani 1 1 d . . . . .
F15 F 0.10150(17) -0.05753(13) 0.45192(13) 0.0497(8) Uani 1 1 d . . . . .
F16 F 0.03107(18) -0.07121(16) 0.20815(13) 0.0590(9) Uani 1 1 d . . . . .
F17 F 0.13842(17) -0.06745(15) 0.16477(14) 0.0528(8) Uani 1 1 d . . . . .
F18 F 0.06034(17) 0.01528(14) 0.13901(13) 0.0464(7) Uani 1 1 d . . . . .
F19 F 0.37940(17) 0.43471(17) 0.34078(18) 0.0632(9) Uani 1 1 d . . . . .
F20 F 0.4012(2) 0.3831(2) 0.4357(2) 0.0969(14) Uani 1 1 d . . . . .
F21 F 0.3343(2) 0.47946(18) 0.4316(2) 0.0864(12) Uani 1 1 d . . . . .
F22 F 0.04802(16) 0.29244(15) 0.46403(15) 0.0511(8) Uani 1 1 d . . . . .
F23 F 0.10110(17) 0.37887(19) 0.51823(15) 0.0649(9) Uani 1 1 d . . . . .
F24 F 0.04799(18) 0.40052(17) 0.42283(17) 0.0655(9) Uani 1 1 d . . . . .
C27 C 0.3143(2) 0.1599(2) 0.2726(2) 0.0229(9) Uani 1 1 d . . . . .
C28 C 0.3366(2) 0.1201(2) 0.2141(2) 0.0254(9) Uani 1 1 d . . . . .
H28 H 0.303886 0.116966 0.175884 0.030 Uiso 1 1 calc R U . . .
C29 C 0.4031(2) 0.0855(2) 0.2096(2) 0.0266(9) Uani 1 1 d . . . . .
C30 C 0.4521(2) 0.0868(2) 0.2645(2) 0.0282(10) Uani 1 1 d . . . . .
H30 H 0.498390 0.063125 0.261453 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4315(2) 0.1237(2) 0.3241(2) 0.0273(10) Uani 1 1 d . . . . .
C32 C 0.3639(2) 0.1584(2) 0.3276(2) 0.0249(9) Uani 1 1 d . . . . .
H32 H 0.350790 0.182270 0.369377 0.030 Uiso 1 1 calc R U . . .
C33 C 0.4237(3) 0.0495(3) 0.1430(2) 0.0392(12) Uani 1 1 d . . . . .
C34 C 0.4834(3) 0.1291(3) 0.3835(2) 0.0381(11) Uani 1 1 d . . . . .
C35 C 0.2089(2) 0.2363(2) 0.20256(19) 0.0210(9) Uani 1 1 d . . . . .
C36 C 0.2582(2) 0.2596(2) 0.15251(19) 0.0228(9) Uani 1 1 d . . . . .
H36 H 0.309177 0.252857 0.160779 0.027 Uiso 1 1 calc R U . . .
C37 C 0.2361(2) 0.2922(2) 0.09089(19) 0.0208(9) Uani 1 1 d . . . . .
C38 C 0.1628(2) 0.3036(2) 0.0774(2) 0.0242(9) Uani 1 1 d . . . . .
H38 H 0.147492 0.325224 0.035057 0.029 Uiso 1 1 calc R U . . .
C39 C 0.1118(2) 0.2832(2) 0.1266(2) 0.0233(9) Uani 1 1 d . . . . .
C40 C 0.1353(2) 0.2502(2) 0.18763(19) 0.0235(9) Uani 1 1 d . . . . .
H40 H 0.099505 0.236593 0.220736 0.028 Uiso 1 1 calc R U . . .
C41 C 0.2928(2) 0.3148(2) 0.0398(2) 0.0288(10) Uani 1 1 d . . . . .
C42 C 0.0324(2) 0.2954(2) 0.1159(2) 0.0295(10) Uani 1 1 d . . . . .
C43 C 0.1780(2) 0.1273(2) 0.29167(19) 0.0205(8) Uani 1 1 d . . . . .
C44 C 0.1656(2) 0.1014(2) 0.35854(19) 0.0203(8) Uani 1 1 d . . . . .
H44 H 0.183892 0.128971 0.396525 0.024 Uiso 1 1 calc R U . . .
C45 C 0.1273(2) 0.0367(2) 0.37163(19) 0.0204(8) Uani 1 1 d . . . . .
C46 C 0.1008(2) -0.0059(2) 0.31793(19) 0.0213(9) Uani 1 1 d . . . . .
H46 H 0.076045 -0.050772 0.326589 0.026 Uiso 1 1 calc R U . . .
C47 C 0.1113(2) 0.0189(2) 0.2515(2) 0.0229(9) Uani 1 1 d . . . . .
C48 C 0.1495(2) 0.0838(2) 0.2389(2) 0.0228(9) Uani 1 1 d . . . . .
H48 H 0.156402 0.098912 0.192390 0.027 Uiso 1 1 calc R U . . .
C49 C 0.1154(2) 0.0143(2) 0.4451(2) 0.0285(10) Uani 1 1 d . . . . .
C50 C 0.0850(2) -0.0258(2) 0.1917(2) 0.0310(10) Uani 1 1 d . . . . .
C51 C 0.2269(2) 0.2626(2) 0.33341(19) 0.0225(9) Uani 1 1 d . . . . .
C52 C 0.2859(2) 0.3108(2) 0.3441(2) 0.0280(10) Uani 1 1 d . . . . .
H52 H 0.329641 0.303632 0.318538 0.034 Uiso 1 1 calc R U . . .
C53 C 0.2827(3) 0.3686(2) 0.3908(2) 0.0327(10) Uani 1 1 d . . . . .
C54 C 0.2204(3) 0.3810(2) 0.4284(2) 0.0328(11) Uani 1 1 d . . . . .
H54 H 0.218664 0.419800 0.461177 0.039 Uiso 1 1 calc R U . . .
C55 C 0.1596(2) 0.3360(2) 0.4180(2) 0.0278(10) Uani 1 1 d . . . . .
C56 C 0.1635(2) 0.2781(2) 0.37126(19) 0.0239(9) Uani 1 1 d . . . . .
H56 H 0.121526 0.247896 0.364810 0.029 Uiso 1 1 calc R U . . .
C57 C 0.3488(3) 0.4162(3) 0.4004(3) 0.0458(13) Uani 1 1 d . . . . .
C58 C 0.0908(3) 0.3520(2) 0.4552(2) 0.0362(11) Uani 1 1 d . . . . .
B1 B 0.2325(3) 0.1969(2) 0.2757(2) 0.0231(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N1 2.197(3) . ?
Ti1 N2 2.202(3) . ?
Ti1 Cl2 2.2637(13) . ?
Ti1 Cl1 2.2680(13) . ?
Ti1 Cl3 2.2822(12) . ?
Ti1 C6 2.706(4) . ?
Ti1 P1 2.8474(13) . ?
Ti1 P2 2.8618(13) . ?
P1 C1 1.870(4) . ?
P1 C15 1.886(4) . ?
P1 C11 1.893(4) . ?
P2 C10 1.867(4) . ?
P2 C19 1.890(4) . ?
P2 C23 1.891(4) . ?
N1 C2 1.313(5) . ?
N1 C6 1.354(6) . ?
N2 C9 1.315(5) . ?
N2 C6 1.339(5) . ?
C1 C2 1.495(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.422(6) . ?
C3 C4 1.372(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(6) . ?
C5 C7 1.418(7) . ?
C7 C8 1.381(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.491(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.531(6) . ?
C11 C14 1.535(6) . ?
C11 C13 1.547(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.521(6) . ?
C15 C16 1.527(7) . ?
C15 C17 1.534(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.532(6) . ?
C19 C21 1.533(6) . ?
C19 C22 1.536(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.525(6) . ?
C23 C24 1.536(6) . ?
C23 C26 1.537(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
F1 C33 1.299(6) . ?
F2 C33 1.307(6) . ?
F3 C33 1.312(5) . ?
F4 C34 1.335(6) . ?
F5 C34 1.337(5) . ?
F6 C34 1.340(6) . ?
F7 C41 1.338(5) . ?
F8 C41 1.330(5) . ?
F9 C41 1.334(5) . ?
F10 C42 1.348(5) . ?
F11 C42 1.336(5) . ?
F12 C42 1.344(5) . ?
F13 C49 1.326(5) . ?
F14 C49 1.350(5) . ?
F15 C49 1.340(5) . ?
F16 C50 1.325(5) . ?
F17 C50 1.343(5) . ?
F18 C50 1.341(5) . ?
F19 C57 1.328(6) . ?
F20 C57 1.319(6) . ?
F21 C57 1.329(6) . ?
F22 C58 1.347(5) . ?
F23 C58 1.328(5) . ?
F24 C58 1.334(5) . ?
C27 C32 1.395(6) . ?
C27 C28 1.406(6) . ?
C27 B1 1.638(6) . ?
C28 C29 1.370(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(6) . ?
C29 C33 1.496(6) . ?
C30 C31 1.389(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(6) . ?
C31 C34 1.489(6) . ?
C32 H32 0.9500 . ?
C35 C36 1.391(5) . ?
C35 C40 1.395(6) . ?
C35 B1 1.644(6) . ?
C36 C37 1.391(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(6) . ?
C37 C41 1.491(6) . ?
C38 C39 1.385(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(5) . ?
C39 C42 1.478(6) . ?
C40 H40 0.9500 . ?
C43 C48 1.392(5) . ?
C43 C44 1.397(5) . ?
C43 B1 1.642(6) . ?
C44 C45 1.394(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(5) . ?
C45 C49 1.496(5) . ?
C46 C47 1.377(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(5) . ?
C47 C50 1.493(6) . ?
C48 H48 0.9500 . ?
C51 C56 1.401(6) . ?
C51 C52 1.403(6) . ?
C51 B1 1.641(6) . ?
C52 C53 1.389(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(6) . ?
C53 C57 1.495(7) . ?
C54 C55 1.392(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(6) . ?
C55 C58 1.479(6) . ?
C56 H56 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ti1 N2 59.25(13) . . ?
N1 Ti1 Cl2 80.52(10) . . ?
N2 Ti1 Cl2 90.31(10) . . ?
N1 Ti1 Cl1 90.19(10) . . ?
N2 Ti1 Cl1 80.05(10) . . ?
Cl2 Ti1 Cl1 169.14(5) . . ?
N1 Ti1 Cl3 150.48(11) . . ?
N2 Ti1 Cl3 150.27(10) . . ?
Cl2 Ti1 Cl3 95.23(5) . . ?
Cl1 Ti1 Cl3 95.62(5) . . ?
N1 Ti1 C6 29.82(13) . . ?
N2 Ti1 C6 29.45(13) . . ?
Cl2 Ti1 C6 85.42(10) . . ?
Cl1 Ti1 C6 83.72(10) . . ?
Cl3 Ti1 C6 179.32(11) . . ?
N1 Ti1 P1 64.90(10) . . ?
N2 Ti1 P1 123.09(9) . . ?
Cl2 Ti1 P1 90.75(4) . . ?
Cl1 Ti1 P1 90.37(4) . . ?
Cl3 Ti1 P1 86.10(4) . . ?
C6 Ti1 P1 94.08(10) . . ?
N1 Ti1 P2 123.24(10) . . ?
N2 Ti1 P2 64.84(9) . . ?
Cl2 Ti1 P2 91.07(4) . . ?
Cl1 Ti1 P2 89.34(4) . . ?
Cl3 Ti1 P2 85.83(4) . . ?
C6 Ti1 P2 93.98(10) . . ?
P1 Ti1 P2 171.85(4) . . ?
C1 P1 C15 104.1(2) . . ?
C1 P1 C11 102.6(2) . . ?
C15 P1 C11 111.0(2) . . ?
C1 P1 Ti1 100.42(14) . . ?
C15 P1 Ti1 119.63(14) . . ?
C11 P1 Ti1 116.08(14) . . ?
C10 P2 C19 103.3(2) . . ?
C10 P2 C23 102.4(2) . . ?
C19 P2 C23 110.95(19) . . ?
C10 P2 Ti1 100.36(13) . . ?
C19 P2 Ti1 119.61(13) . . ?
C23 P2 Ti1 116.77(15) . . ?
C2 N1 C6 120.0(4) . . ?
C2 N1 Ti1 143.6(3) . . ?
C6 N1 Ti1 96.4(3) . . ?
C9 N2 C6 120.2(4) . . ?
C9 N2 Ti1 142.4(3) . . ?
C6 N2 Ti1 96.6(3) . . ?
C2 C1 P1 109.1(3) . . ?
C2 C1 H1A 109.9 . . ?
P1 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
P1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C3 118.9(4) . . ?
N1 C2 C1 113.5(4) . . ?
C3 C2 C1 127.5(4) . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 114.5(4) . . ?
C6 C5 C7 113.3(4) . . ?
C4 C5 C7 132.2(4) . . ?
N2 C6 N1 107.7(3) . . ?
N2 C6 C5 126.9(4) . . ?
N1 C6 C5 125.4(4) . . ?
N2 C6 Ti1 53.9(2) . . ?
N1 C6 Ti1 53.8(2) . . ?
C5 C6 Ti1 178.3(3) . . ?
C8 C7 C5 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C5 C7 H7 119.8 . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
N2 C9 C8 118.1(4) . . ?
N2 C9 C10 114.8(4) . . ?
C8 C9 C10 127.0(4) . . ?
C9 C10 P2 109.3(3) . . ?
C9 C10 H10A 109.8 . . ?
P2 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
P2 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 C14 107.4(4) . . ?
C12 C11 C13 110.3(4) . . ?
C14 C11 C13 108.9(4) . . ?
C12 C11 P1 108.0(3) . . ?
C14 C11 P1 113.3(3) . . ?
C13 C11 P1 109.0(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C16 110.9(4) . . ?
C18 C15 C17 108.3(4) . . ?
C16 C15 C17 107.8(4) . . ?
C18 C15 P1 109.4(3) . . ?
C16 C15 P1 114.0(3) . . ?
C17 C15 P1 106.2(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 110.4(4) . . ?
C20 C19 C22 107.3(4) . . ?
C21 C19 C22 108.0(4) . . ?
C20 C19 P2 114.3(3) . . ?
C21 C19 P2 109.3(3) . . ?
C22 C19 P2 107.3(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 107.8(4) . . ?
C25 C23 C26 110.1(4) . . ?
C24 C23 C26 108.3(4) . . ?
C25 C23 P2 113.7(3) . . ?
C24 C23 P2 107.8(3) . . ?
C26 C23 P2 108.9(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 114.5(4) . . ?
C32 C27 B1 124.6(4) . . ?
C28 C27 B1 120.6(4) . . ?
C29 C28 C27 123.2(4) . . ?
C29 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 C33 118.9(4) . . ?
C30 C29 C33 120.3(4) . . ?
C29 C30 C31 118.0(4) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 C34 119.6(4) . . ?
C30 C31 C34 120.0(4) . . ?
C31 C32 C27 123.1(4) . . ?
C31 C32 H32 118.5 . . ?
C27 C32 H32 118.5 . . ?
F1 C33 F2 106.0(5) . . ?
F1 C33 F3 105.7(4) . . ?
F2 C33 F3 105.8(4) . . ?
F1 C33 C29 112.3(4) . . ?
F2 C33 C29 112.2(4) . . ?
F3 C33 C29 114.2(4) . . ?
F4 C34 F5 106.0(4) . . ?
F4 C34 F6 105.5(4) . . ?
F5 C34 F6 105.0(4) . . ?
F4 C34 C31 113.4(4) . . ?
F5 C34 C31 113.4(4) . . ?
F6 C34 C31 112.8(4) . . ?
C36 C35 C40 115.1(4) . . ?
C36 C35 B1 124.4(4) . . ?
C40 C35 B1 120.4(3) . . ?
C37 C36 C35 122.8(4) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 C41 120.5(4) . . ?
C36 C37 C41 119.2(4) . . ?
C37 C38 C39 118.9(4) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C38 C39 C40 119.6(4) . . ?
C38 C39 C42 121.6(4) . . ?
C40 C39 C42 118.8(4) . . ?
C39 C40 C35 123.2(4) . . ?
C39 C40 H40 118.4 . . ?
C35 C40 H40 118.4 . . ?
F8 C41 F9 106.8(4) . . ?
F8 C41 F7 105.7(3) . . ?
F9 C41 F7 105.8(3) . . ?
F8 C41 C37 112.8(3) . . ?
F9 C41 C37 112.3(3) . . ?
F7 C41 C37 112.8(3) . . ?
F11 C42 F12 106.3(3) . . ?
F11 C42 F10 105.4(3) . . ?
F12 C42 F10 105.3(3) . . ?
F11 C42 C39 114.3(3) . . ?
F12 C42 C39 112.3(4) . . ?
F10 C42 C39 112.6(3) . . ?
C48 C43 C44 115.3(3) . . ?
C48 C43 B1 121.7(3) . . ?
C44 C43 B1 122.4(3) . . ?
C45 C44 C43 122.5(4) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C46 C45 C44 120.8(3) . . ?
C46 C45 C49 120.7(3) . . ?
C44 C45 C49 118.6(3) . . ?
C47 C46 C45 118.0(3) . . ?
C47 C46 H46 121.0 . . ?
C45 C46 H46 121.0 . . ?
C46 C47 C48 120.9(4) . . ?
C46 C47 C50 120.0(3) . . ?
C48 C47 C50 119.1(3) . . ?
C43 C48 C47 122.6(4) . . ?
C43 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?
F13 C49 F15 106.8(3) . . ?
F13 C49 F14 105.6(3) . . ?
F15 C49 F14 105.7(3) . . ?
F13 C49 C45 112.7(3) . . ?
F15 C49 C45 112.9(3) . . ?
F14 C49 C45 112.6(3) . . ?
F16 C50 F18 106.6(4) . . ?
F16 C50 F17 106.3(4) . . ?
F18 C50 F17 105.2(3) . . ?
F16 C50 C47 113.0(3) . . ?
F18 C50 C47 113.0(3) . . ?
F17 C50 C47 112.2(4) . . ?
C56 C51 C52 115.5(4) . . ?
C56 C51 B1 123.8(4) . . ?
C52 C51 B1 120.5(4) . . ?
C53 C52 C51 122.5(4) . . ?
C53 C52 H52 118.8 . . ?
C51 C52 H52 118.8 . . ?
C54 C53 C52 120.5(4) . . ?
C54 C53 C57 120.5(4) . . ?
C52 C53 C57 119.0(4) . . ?
C53 C54 C55 119.1(4) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C54 C55 C56 119.9(4) . . ?
C54 C55 C58 119.4(4) . . ?
C56 C55 C58 120.7(4) . . ?
C55 C56 C51 122.4(4) . . ?
C55 C56 H56 118.8 . . ?
C51 C56 H56 118.8 . . ?
F20 C57 F19 105.1(5) . . ?
F20 C57 F21 107.8(4) . . ?
F19 C57 F21 105.0(4) . . ?
F20 C57 C53 112.4(4) . . ?
F19 C57 C53 112.4(4) . . ?
F21 C57 C53 113.4(4) . . ?
F23 C58 F24 105.5(4) . . ?
F23 C58 F22 105.1(4) . . ?
F24 C58 F22 104.9(4) . . ?
F23 C58 C55 113.7(4) . . ?
F24 C58 C55 113.5(4) . . ?
F22 C58 C55 113.4(4) . . ?
C27 B1 C51 112.6(3) . . ?
C27 B1 C43 103.9(3) . . ?
C51 B1 C43 113.4(3) . . ?
C27 B1 C35 112.5(3) . . ?
C51 B1 C35 104.5(3) . . ?
C43 B1 C35 110.1(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
C15 P1 C1 C2 -153.6(3) . . . . ?
C11 P1 C1 C2 90.6(3) . . . . ?
Ti1 P1 C1 C2 -29.3(3) . . . . ?
C6 N1 C2 C3 -1.8(6) . . . . ?
Ti1 N1 C2 C3 -179.0(4) . . . . ?
C6 N1 C2 C1 175.8(4) . . . . ?
Ti1 N1 C2 C1 -1.4(7) . . . . ?
P1 C1 C2 N1 24.7(5) . . . . ?
P1 C1 C2 C3 -157.9(4) . . . . ?
N1 C2 C3 C4 -0.8(7) . . . . ?
C1 C2 C3 C4 -178.0(4) . . . . ?
C2 C3 C4 C5 1.8(7) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C3 C4 C5 C7 -178.8(5) . . . . ?
C9 N2 C6 N1 -174.1(4) . . . . ?
Ti1 N2 C6 N1 -2.0(4) . . . . ?
C9 N2 C6 C5 5.9(7) . . . . ?
Ti1 N2 C6 C5 178.1(4) . . . . ?
C9 N2 C6 Ti1 -172.2(5) . . . . ?
C2 N1 C6 N2 -176.3(4) . . . . ?
Ti1 N1 C6 N2 2.0(4) . . . . ?
C2 N1 C6 C5 3.6(7) . . . . ?
Ti1 N1 C6 C5 -178.1(4) . . . . ?
C2 N1 C6 Ti1 -178.3(5) . . . . ?
C4 C5 C6 N2 177.5(4) . . . . ?
C7 C5 C6 N2 -3.7(7) . . . . ?
C4 C5 C6 N1 -2.5(7) . . . . ?
C7 C5 C6 N1 176.4(4) . . . . ?
C6 C5 C7 C8 -0.1(7) . . . . ?
C4 C5 C7 C8 178.4(5) . . . . ?
C5 C7 C8 C9 1.7(7) . . . . ?
C6 N2 C9 C8 -3.8(6) . . . . ?
Ti1 N2 C9 C8 -171.0(3) . . . . ?
C6 N2 C9 C10 173.0(4) . . . . ?
Ti1 N2 C9 C10 5.8(7) . . . . ?
C7 C8 C9 N2 0.3(7) . . . . ?
C7 C8 C9 C10 -176.1(5) . . . . ?
N2 C9 C10 P2 20.8(5) . . . . ?
C8 C9 C10 P2 -162.8(4) . . . . ?
C19 P2 C10 C9 -151.8(3) . . . . ?
C23 P2 C10 C9 92.8(3) . . . . ?
Ti1 P2 C10 C9 -27.8(3) . . . . ?
C1 P1 C11 C12 -48.8(4) . . . . ?
C15 P1 C11 C12 -159.4(3) . . . . ?
Ti1 P1 C11 C12 59.6(3) . . . . ?
C1 P1 C11 C14 70.0(4) . . . . ?
C15 P1 C11 C14 -40.6(4) . . . . ?
Ti1 P1 C11 C14 178.4(3) . . . . ?
C1 P1 C11 C13 -168.6(3) . . . . ?
C15 P1 C11 C13 80.8(3) . . . . ?
Ti1 P1 C11 C13 -60.2(3) . . . . ?
C1 P1 C15 C18 -166.4(3) . . . . ?
C11 P1 C15 C18 -56.7(4) . . . . ?
Ti1 P1 C15 C18 82.7(3) . . . . ?
C1 P1 C15 C16 -41.6(4) . . . . ?
C11 P1 C15 C16 68.1(4) . . . . ?
Ti1 P1 C15 C16 -152.5(3) . . . . ?
C1 P1 C15 C17 77.0(3) . . . . ?
C11 P1 C15 C17 -173.4(3) . . . . ?
Ti1 P1 C15 C17 -34.0(4) . . . . ?
C10 P2 C19 C20 -39.9(3) . . . . ?
C23 P2 C19 C20 69.2(4) . . . . ?
Ti1 P2 C19 C20 -150.2(3) . . . . ?
C10 P2 C19 C21 -164.2(3) . . . . ?
C23 P2 C19 C21 -55.1(3) . . . . ?
Ti1 P2 C19 C21 85.5(3) . . . . ?
C10 P2 C19 C22 78.9(3) . . . . ?
C23 P2 C19 C22 -171.9(3) . . . . ?
Ti1 P2 C19 C22 -31.4(3) . . . . ?
C10 P2 C23 C25 69.1(3) . . . . ?
C19 P2 C23 C25 -40.6(4) . . . . ?
Ti1 P2 C23 C25 177.7(3) . . . . ?
C10 P2 C23 C24 -50.4(4) . . . . ?
C19 P2 C23 C24 -160.1(3) . . . . ?
Ti1 P2 C23 C24 58.2(3) . . . . ?
C10 P2 C23 C26 -167.7(3) . . . . ?
C19 P2 C23 C26 82.6(3) . . . . ?
Ti1 P2 C23 C26 -59.2(3) . . . . ?
C32 C27 C28 C29 -3.2(6) . . . . ?
B1 C27 C28 C29 -177.4(4) . . . . ?
C27 C28 C29 C30 1.6(6) . . . . ?
C27 C28 C29 C33 -175.3(4) . . . . ?
C28 C29 C30 C31 0.4(6) . . . . ?
C33 C29 C30 C31 177.2(4) . . . . ?
C29 C30 C31 C32 -0.4(6) . . . . ?
C29 C30 C31 C34 -177.7(4) . . . . ?
C30 C31 C32 C27 -1.5(6) . . . . ?
C34 C31 C32 C27 175.8(4) . . . . ?
C28 C27 C32 C31 3.1(6) . . . . ?
B1 C27 C32 C31 177.0(4) . . . . ?
C28 C29 C33 F1 66.1(6) . . . . ?
C30 C29 C33 F1 -110.8(5) . . . . ?
C28 C29 C33 F2 -53.2(6) . . . . ?
C30 C29 C33 F2 129.9(5) . . . . ?
C28 C29 C33 F3 -173.6(4) . . . . ?
C30 C29 C33 F3 9.5(6) . . . . ?
C32 C31 C34 F4 163.0(4) . . . . ?
C30 C31 C34 F4 -19.7(6) . . . . ?
C32 C31 C34 F5 42.1(6) . . . . ?
C30 C31 C34 F5 -140.7(4) . . . . ?
C32 C31 C34 F6 -77.1(5) . . . . ?
C30 C31 C34 F6 100.1(5) . . . . ?
C40 C35 C36 C37 -2.0(6) . . . . ?
B1 C35 C36 C37 179.5(3) . . . . ?
C35 C36 C37 C38 0.8(6) . . . . ?
C35 C36 C37 C41 -179.4(4) . . . . ?
C36 C37 C38 C39 1.0(6) . . . . ?
C41 C37 C38 C39 -178.8(4) . . . . ?
C37 C38 C39 C40 -1.3(6) . . . . ?
C37 C38 C39 C42 178.7(4) . . . . ?
C38 C39 C40 C35 0.0(6) . . . . ?
C42 C39 C40 C35 180.0(4) . . . . ?
C36 C35 C40 C39 1.7(6) . . . . ?
B1 C35 C40 C39 -179.8(3) . . . . ?
C38 C37 C41 F8 -20.1(6) . . . . ?
C36 C37 C41 F8 160.1(4) . . . . ?
C38 C37 C41 F9 100.7(4) . . . . ?
C36 C37 C41 F9 -79.1(5) . . . . ?
C38 C37 C41 F7 -139.8(4) . . . . ?
C36 C37 C41 F7 40.4(5) . . . . ?
C38 C39 C42 F11 -2.3(6) . . . . ?
C40 C39 C42 F11 177.7(3) . . . . ?
C38 C39 C42 F12 -123.5(4) . . . . ?
C40 C39 C42 F12 56.5(5) . . . . ?
C38 C39 C42 F10 117.9(4) . . . . ?
C40 C39 C42 F10 -62.1(5) . . . . ?
C48 C43 C44 C45 -0.1(6) . . . . ?
B1 C43 C44 C45 -171.4(4) . . . . ?
C43 C44 C45 C46 1.2(6) . . . . ?
C43 C44 C45 C49 -178.7(4) . . . . ?
C44 C45 C46 C47 -2.0(6) . . . . ?
C49 C45 C46 C47 177.9(4) . . . . ?
C45 C46 C47 C48 1.9(6) . . . . ?
C45 C46 C47 C50 178.9(4) . . . . ?
C44 C43 C48 C47 -0.1(6) . . . . ?
B1 C43 C48 C47 171.3(4) . . . . ?
C46 C47 C48 C43 -0.8(6) . . . . ?
C50 C47 C48 C43 -177.8(4) . . . . ?
C46 C45 C49 F13 -99.6(4) . . . . ?
C44 C45 C49 F13 80.3(5) . . . . ?
C46 C45 C49 F15 21.5(6) . . . . ?
C44 C45 C49 F15 -158.6(4) . . . . ?
C46 C45 C49 F14 141.1(4) . . . . ?
C44 C45 C49 F14 -39.0(5) . . . . ?
C46 C47 C50 F16 23.5(6) . . . . ?
C48 C47 C50 F16 -159.5(4) . . . . ?
C46 C47 C50 F18 144.6(4) . . . . ?
C48 C47 C50 F18 -38.4(5) . . . . ?
C46 C47 C50 F17 -96.7(4) . . . . ?
C48 C47 C50 F17 80.3(5) . . . . ?
C56 C51 C52 C53 2.0(6) . . . . ?
B1 C51 C52 C53 177.9(4) . . . . ?
C51 C52 C53 C54 -0.4(6) . . . . ?
C51 C52 C53 C57 178.4(4) . . . . ?
C52 C53 C54 C55 -1.6(6) . . . . ?
C57 C53 C54 C55 179.6(4) . . . . ?
C53 C54 C55 C56 1.8(6) . . . . ?
C53 C54 C55 C58 -176.2(4) . . . . ?
C54 C55 C56 C51 0.0(6) . . . . ?
C58 C55 C56 C51 177.9(4) . . . . ?
C52 C51 C56 C55 -1.8(6) . . . . ?
B1 C51 C56 C55 -177.5(4) . . . . ?
C54 C53 C57 F20 105.1(5) . . . . ?
C52 C53 C57 F20 -73.8(6) . . . . ?
C54 C53 C57 F19 -136.6(5) . . . . ?
C52 C53 C57 F19 44.6(6) . . . . ?
C54 C53 C57 F21 -17.6(7) . . . . ?
C52 C53 C57 F21 163.6(4) . . . . ?
C54 C55 C58 F23 -34.5(6) . . . . ?
C56 C55 C58 F23 147.6(4) . . . . ?
C54 C55 C58 F24 86.0(5) . . . . ?
C56 C55 C58 F24 -91.9(5) . . . . ?
C54 C55 C58 F22 -154.5(4) . . . . ?
C56 C55 C58 F22 27.6(6) . . . . ?
C32 C27 B1 C51 26.2(5) . . . . ?
C28 C27 B1 C51 -160.2(3) . . . . ?
C32 C27 B1 C43 -96.9(4) . . . . ?
C28 C27 B1 C43 76.7(4) . . . . ?
C32 C27 B1 C35 144.0(4) . . . . ?
C28 C27 B1 C35 -42.4(5) . . . . ?
C56 C51 B1 C27 -146.9(4) . . . . ?
C52 C51 B1 C27 37.6(5) . . . . ?
C56 C51 B1 C43 -29.2(5) . . . . ?
C52 C51 B1 C43 155.3(4) . . . . ?
C56 C51 B1 C35 90.7(4) . . . . ?
C52 C51 B1 C35 -84.8(4) . . . . ?
C48 C43 B1 C27 -86.4(4) . . . . ?
C44 C43 B1 C27 84.3(4) . . . . ?
C48 C43 B1 C51 151.0(4) . . . . ?
C44 C43 B1 C51 -38.3(5) . . . . ?
C48 C43 B1 C35 34.2(5) . . . . ?
C44 C43 B1 C35 -155.0(4) . . . . ?
C36 C35 B1 C27 -21.6(5) . . . . ?
C40 C35 B1 C27 160.0(3) . . . . ?
C36 C35 B1 C51 100.9(4) . . . . ?
C40 C35 B1 C51 -77.5(4) . . . . ?
C36 C35 B1 C43 -136.9(4) . . . . ?
C40 C35 B1 C43 44.7(5) . . . . ?

_refine_diff_density_max         0.677
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.087

