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#$Date: 2024-05-05 04:59:01 +0300 (Sun, 05 May 2024) $
#$Revision: 291584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/12/1571208.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571208
loop_
_publ_author_name
'Kounalis, Errikos'
'van Tongeren, Dylan'
'Melnikov, Stanislav'
'Lutz, Martin'
'Broere, Daniël L J'
_publ_section_title
;
 Pendulum-like hemilability in a Ti-based frustrated Lewis Trio.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              5555
_journal_page_last               5563
_journal_paper_doi               10.1039/d3sc06789k
_journal_volume                  15
_journal_year                    2024
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                102.735(1)
_cell_angle_beta                 104.569(1)
_cell_angle_gamma                105.177(1)
_cell_formula_units_Z            2
_cell_length_a                   12.8524(3)
_cell_length_b                   18.0304(7)
_cell_length_c                   21.3060(6)
_cell_measurement_reflns_used    43971
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.26
_cell_volume                     4389.9(2)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex3
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            123576
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.344
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            orange
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       plate
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1207
_refine_ls_number_reflns         20170
_refine_ls_number_restraints     2818
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0544P)²+1.4676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11260
_reflns_number_total             20170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06789k2.cif
_cod_data_source_block           l1297a
_cod_depositor_comments
'Adding full bibliography for 1571205--1571209.cif.'
_cod_database_code               1571208
_shelx_shelxl_version_number     2018/3
_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'
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 . . .
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'
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
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_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_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) . . . . ?
