#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:22:24 +0200 (lun 06 de sep de 2021) $
#$Revision: 268793 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/78/7707848.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_7707848
loop_
_publ_author_name
'Paparo, Albert'
'Nguyen, Anh L. P.'
'Silvia, Jared S.'
'Spaniol, Thomas P.'
'Maron, Laurent'
'Cummins, Christopher C.'
'Okuda, Jun'
_publ_section_title
;
 Dihydrogen cleavage by a dimetalloxycarbene-borane frustrated Lewis pair.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10692
_journal_page_last               10695
_journal_paper_doi               10.1039/d1dt02273c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C36 H54 N3 Ti, C18 H1 B1 F15'
_chemical_formula_sum            'C54 H55 B F15 N3 Ti'
_chemical_formula_weight         1089.72
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-18 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.448(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.895(3)
_cell_length_b                   14.464(2)
_cell_length_c                   19.870(3)
_cell_measurement_reflns_used    2672
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      2.24
_cell_volume                     5110.5(14)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35080
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        23.450
_diffrn_reflns_theta_max         23.450
_diffrn_reflns_theta_min         1.745
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.3827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether and n-hexane'
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         7413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0531
_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)+(0.0452P)²+2.5662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5399
_reflns_number_total             7413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02273c2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7707848--7707849.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707848
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.977
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'
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 0.27243(3) 0.26722(4) 0.67085(3) 0.01837(18) Uani 1 1 d . . . . .
N1 N 0.23200(16) 0.33757(19) 0.59660(15) 0.0221(7) Uani 1 1 d . . . . .
N2 N 0.35913(16) 0.20456(19) 0.65212(15) 0.0223(7) Uani 1 1 d . . . . .
N3 N 0.29324(15) 0.34132(19) 0.74782(14) 0.0199(7) Uani 1 1 d . . . . .
C1 C 0.2224(2) 0.4315(3) 0.56622(19) 0.0299(10) Uani 1 1 d . . . . .
C2 C 0.2777(2) 0.4951(3) 0.6069(2) 0.0335(10) Uani 1 1 d . . . . .
H2A H 0.2657 0.4981 0.6537 0.050 Uiso 1 1 calc R U . . .
H2B H 0.2742 0.5572 0.5869 0.050 Uiso 1 1 calc R U . . .
H2C H 0.3288 0.4713 0.6062 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1421(2) 0.4651(3) 0.5695(2) 0.0378(11) Uani 1 1 d . . . . .
H3A H 0.1072 0.4258 0.5408 0.057 Uiso 1 1 calc R U . . .
H3B H 0.1375 0.5291 0.5534 0.057 Uiso 1 1 calc R U . . .
H3C H 0.1301 0.4620 0.6163 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2385(3) 0.4291(3) 0.4920(2) 0.0482(13) Uani 1 1 d . . . . .
H4A H 0.2907 0.4103 0.4897 0.072 Uiso 1 1 calc R U . . .
H4B H 0.2303 0.4907 0.4720 0.072 Uiso 1 1 calc R U . . .
H4C H 0.2046 0.3847 0.4669 0.072 Uiso 1 1 calc R U . . .
C5 C 0.18358(19) 0.2634(2) 0.57055(18) 0.0209(8) Uani 1 1 d . . . . .
C6 C 0.12729(18) 0.2357(2) 0.60913(18) 0.0195(8) Uani 1 1 d . . . . .
H6 H 0.1179 0.2710 0.6476 0.023 Uiso 1 1 calc R U . . .
C7 C 0.08423(19) 0.1563(2) 0.59194(18) 0.0205(8) Uani 1 1 d . . . . .
C8 C 0.09894(19) 0.1077(2) 0.53531(18) 0.0217(9) Uani 1 1 d . . . . .
H8 H 0.0701 0.0539 0.5232 0.026 Uiso 1 1 calc R U . . .
C9 C 0.15431(19) 0.1341(2) 0.49497(18) 0.0214(9) Uani 1 1 d . . . . .
C10 C 0.19688(19) 0.2122(2) 0.51358(18) 0.0221(9) Uani 1 1 d . . . . .
H10 H 0.2354 0.2309 0.4873 0.027 Uiso 1 1 calc R U . . .
C11 C 0.02185(19) 0.1301(3) 0.63273(19) 0.0251(9) Uani 1 1 d . . . . .
H11A H -0.0205 0.1726 0.6224 0.038 Uiso 1 1 calc R U . . .
H11B H 0.0399 0.1336 0.6811 0.038 Uiso 1 1 calc R U . . .
H11C H 0.0054 0.0668 0.6213 0.038 Uiso 1 1 calc R U . . .
C12 C 0.1686(2) 0.0785(3) 0.43440(19) 0.0291(10) Uani 1 1 d . . . . .
H12A H 0.1773 0.1202 0.3972 0.044 Uiso 1 1 calc R U . . .
H12B H 0.1248 0.0394 0.4206 0.044 Uiso 1 1 calc R U . . .
H12C H 0.2130 0.0395 0.4457 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4203(2) 0.1963(3) 0.6072(2) 0.0278(9) Uani 1 1 d . . . . .
C14 C 0.3977(2) 0.1239(3) 0.5536(2) 0.0368(11) Uani 1 1 d . . . . .
H14A H 0.3888 0.0648 0.5755 0.055 Uiso 1 1 calc R U . . .
H14B H 0.4382 0.1164 0.5246 0.055 Uiso 1 1 calc R U . . .
H14C H 0.3517 0.1436 0.5259 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4281(3) 0.2899(3) 0.5752(3) 0.0566(15) Uani 1 1 d . . . . .
H15A H 0.3795 0.3086 0.5513 0.085 Uiso 1 1 calc R U . . .
H15B H 0.4657 0.2865 0.5431 0.085 Uiso 1 1 calc R U . . .
H15C H 0.4440 0.3353 0.6106 0.085 Uiso 1 1 calc R U . . .
C16 C 0.4939(2) 0.1672(3) 0.6476(2) 0.0460(12) Uani 1 1 d . . . . .
H16A H 0.5069 0.2114 0.6844 0.069 Uiso 1 1 calc R U . . .
H16B H 0.5339 0.1661 0.6177 0.069 Uiso 1 1 calc R U . . .
H16C H 0.4881 0.1055 0.6666 0.069 Uiso 1 1 calc R U . . .
C17 C 0.34350(19) 0.1288(2) 0.69501(19) 0.0211(9) Uani 1 1 d . . . . .
C18 C 0.27744(19) 0.0793(2) 0.67625(19) 0.0208(8) Uani 1 1 d . . . . .
H18 H 0.2496 0.0911 0.6335 0.025 Uiso 1 1 calc R U . . .
C19 C 0.25129(19) 0.0125(2) 0.71929(19) 0.0220(9) Uani 1 1 d . . . . .
C20 C 0.2939(2) -0.0032(2) 0.7806(2) 0.0263(9) Uani 1 1 d . . . . .
H20 H 0.2768 -0.0477 0.8106 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3615(2) 0.0440(3) 0.8003(2) 0.0270(9) Uani 1 1 d . . . . .
C22 C 0.3845(2) 0.1110(3) 0.75751(19) 0.0255(9) Uani 1 1 d . . . . .
H22 H 0.4289 0.1454 0.7709 0.031 Uiso 1 1 calc R U . . .
C23 C 0.18096(19) -0.0407(3) 0.6976(2) 0.0280(9) Uani 1 1 d . . . . .
H23A H 0.1703 -0.0827 0.7340 0.042 Uiso 1 1 calc R U . . .
H23B H 0.1876 -0.0765 0.6569 0.042 Uiso 1 1 calc R U . . .
H23C H 0.1389 0.0024 0.6878 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4069(2) 0.0217(3) 0.8664(2) 0.0423(12) Uani 1 1 d . . . . .
H24A H 0.4535 0.0579 0.8707 0.063 Uiso 1 1 calc R U . . .
H24B H 0.4192 -0.0444 0.8679 0.063 Uiso 1 1 calc R U . . .
H24C H 0.3778 0.0369 0.9038 0.063 Uiso 1 1 calc R U . . .
C25 C 0.35090(19) 0.3875(3) 0.79590(19) 0.0237(9) Uani 1 1 d . . . . .
C26 C 0.4242(2) 0.3868(3) 0.7638(2) 0.0315(10) Uani 1 1 d . . . . .
H26A H 0.4378 0.3229 0.7541 0.047 Uiso 1 1 calc R U . . .
H26B H 0.4641 0.4147 0.7951 0.047 Uiso 1 1 calc R U . . .
H26C H 0.4179 0.4224 0.7216 0.047 Uiso 1 1 calc R U . . .
C27 C 0.3602(2) 0.3352(3) 0.86263(19) 0.0325(10) Uani 1 1 d . . . . .
H27A H 0.3128 0.3368 0.8830 0.049 Uiso 1 1 calc R U . . .
H27B H 0.4000 0.3642 0.8935 0.049 Uiso 1 1 calc R U . . .
H27C H 0.3738 0.2709 0.8545 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3273(2) 0.4875(3) 0.8080(2) 0.0306(10) Uani 1 1 d . . . . .
H28A H 0.3227 0.5214 0.7650 0.046 Uiso 1 1 calc R U . . .
H28B H 0.3654 0.5173 0.8402 0.046 Uiso 1 1 calc R U . . .
H28C H 0.2789 0.4878 0.8265 0.046 Uiso 1 1 calc R U . . .
C29 C 0.21899(18) 0.3272(2) 0.76669(17) 0.0195(8) Uani 1 1 d . . . . .
C30 C 0.16128(19) 0.3921(3) 0.75450(18) 0.0240(9) Uani 1 1 d . . . . .
H30 H 0.1725 0.4522 0.7392 0.029 Uiso 1 1 calc R U . . .
C31 C 0.0887(2) 0.3705(3) 0.76421(19) 0.0257(9) Uani 1 1 d . . . . .
C32 C 0.0727(2) 0.2829(3) 0.78743(19) 0.0280(10) Uani 1 1 d . . . . .
H32 H 0.0224 0.2686 0.7948 0.034 Uiso 1 1 calc R U . . .
C33 C 0.1276(2) 0.2157(3) 0.80016(19) 0.0260(9) Uani 1 1 d . . . . .
C34 C 0.20084(19) 0.2387(3) 0.78919(17) 0.0216(9) Uani 1 1 d . . . . .
H34 H 0.2394 0.1936 0.7971 0.026 Uiso 1 1 calc R U . . .
C35 C 0.0262(2) 0.4402(3) 0.7491(2) 0.0378(11) Uani 1 1 d . . . . .
H35A H 0.0477 0.5022 0.7465 0.057 Uiso 1 1 calc R U . . .
H35B H -0.0069 0.4386 0.7851 0.057 Uiso 1 1 calc R U . . .
H35C H -0.0029 0.4250 0.7057 0.057 Uiso 1 1 calc R U . . .
C36 C 0.1091(2) 0.1222(3) 0.8269(2) 0.0349(10) Uani 1 1 d . . . . .
H36A H 0.0943 0.1288 0.8726 0.052 Uiso 1 1 calc R U . . .
H36B H 0.1534 0.0821 0.8283 0.052 Uiso 1 1 calc R U . . .
H36C H 0.0676 0.0948 0.7971 0.052 Uiso 1 1 calc R U . . .
C37 C 0.31319(19) 0.7134(2) 0.95498(18) 0.0220(9) Uani 1 1 d . . . . .
C38 C 0.3555(2) 0.6479(3) 0.9931(2) 0.0290(10) Uani 1 1 d . . . . .
C39 C 0.4119(2) 0.6685(3) 1.0428(2) 0.0289(10) Uani 1 1 d . . . . .
C40 C 0.4304(2) 0.7586(3) 1.0569(2) 0.0301(10) Uani 1 1 d . . . . .
C41 C 0.3913(2) 0.8273(3) 1.0194(2) 0.0295(10) Uani 1 1 d . . . . .
C42 C 0.3352(2) 0.8028(3) 0.9713(2) 0.0262(9) Uani 1 1 d . . . . .
C43 C 0.16764(19) 0.7337(2) 0.93514(18) 0.0205(8) Uani 1 1 d . . . . .
C44 C 0.1418(2) 0.6927(3) 0.99083(18) 0.0236(9) Uani 1 1 d . . . . .
C45 C 0.0835(2) 0.7250(3) 1.02380(19) 0.0276(9) Uani 1 1 d . . . . .
C46 C 0.0480(2) 0.8052(3) 1.00172(19) 0.0278(10) Uani 1 1 d . . . . .
C47 C 0.07129(19) 0.8501(3) 0.94703(19) 0.0244(9) Uani 1 1 d . . . . .
C48 C 0.1293(2) 0.8141(3) 0.91563(19) 0.0245(9) Uani 1 1 d . . . . .
C49 C 0.2435(2) 0.7141(2) 0.82270(19) 0.0231(9) Uani 1 1 d . . . . .
C50 C 0.3027(2) 0.7539(3) 0.79331(19) 0.0251(9) Uani 1 1 d . . . . .
C51 C 0.3055(2) 0.7620(3) 0.7247(2) 0.0278(9) Uani 1 1 d . . . . .
C52 C 0.2473(2) 0.7297(3) 0.68130(19) 0.0316(10) Uani 1 1 d . . . . .
C53 C 0.1862(2) 0.6907(3) 0.7061(2) 0.0299(10) Uani 1 1 d . . . . .
C54 C 0.1861(2) 0.6839(3) 0.7753(2) 0.0296(10) Uani 1 1 d . . . . .
F1 F 0.34117(13) 0.55689(15) 0.98200(11) 0.0391(6) Uani 1 1 d . . . . .
F2 F 0.45009(13) 0.60113(16) 1.07900(12) 0.0445(6) Uani 1 1 d . . . . .
F3 F 0.48495(12) 0.78045(16) 1.10561(12) 0.0423(6) Uani 1 1 d . . . . .
F4 F 0.41121(12) 0.91626(15) 1.03158(12) 0.0409(6) Uani 1 1 d . . . . .
F5 F 0.29679(11) 0.87327(14) 0.93726(11) 0.0325(5) Uani 1 1 d . . . . .
F6 F 0.17534(12) 0.61404(14) 1.01662(10) 0.0313(5) Uani 1 1 d . . . . .
F7 F 0.06125(12) 0.67932(16) 1.07738(11) 0.0373(6) Uani 1 1 d . . . . .
F8 F -0.00825(12) 0.83855(17) 1.03400(11) 0.0409(6) Uani 1 1 d . . . . .
F9 F 0.03770(12) 0.92982(15) 0.92545(11) 0.0377(6) Uani 1 1 d . . . . .
F10 F 0.14868(11) 0.86345(14) 0.86146(10) 0.0297(5) Uani 1 1 d . . . . .
F11 F 0.36258(11) 0.78814(15) 0.83298(11) 0.0328(6) Uani 1 1 d . . . . .
F12 F 0.36507(12) 0.80064(16) 0.70060(11) 0.0419(6) Uani 1 1 d . . . . .
F13 F 0.24807(13) 0.73770(16) 0.61307(11) 0.0421(6) Uani 1 1 d . . . . .
F14 F 0.12776(13) 0.65954(16) 0.66404(11) 0.0430(6) Uani 1 1 d . . . . .
F15 F 0.12500(12) 0.64269(16) 0.79665(11) 0.0387(6) Uani 1 1 d . . . . .
B1 B 0.2392(2) 0.6882(3) 0.9025(2) 0.0246(10) Uani 1 1 d . . . . .
H1 H 0.2354(18) 0.610(3) 0.9039(17) 0.030 Uiso 1 1 d . 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'
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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ti1 N2 111.28(13) . . ?
N1 Ti1 N3 110.93(13) . . ?
N2 Ti1 N3 110.31(13) . . ?
N1 Ti1 C29 106.09(13) . . ?
N2 Ti1 C29 138.62(13) . . ?
N3 Ti1 C29 36.91(12) . . ?
N1 Ti1 C17 139.81(13) . . ?
N2 Ti1 C17 36.85(12) . . ?
N3 Ti1 C17 105.25(12) . . ?
C29 Ti1 C17 113.32(12) . . ?
N1 Ti1 C5 36.65(12) . . ?
N2 Ti1 C5 108.05(13) . . ?
N3 Ti1 C5 137.95(12) . . ?
C29 Ti1 C5 112.47(12) . . ?
C17 Ti1 C5 115.73(12) . . ?
C5 N1 C1 119.8(3) . . ?
C5 N1 Ti1 92.4(2) . . ?
C1 N1 Ti1 146.4(2) . . ?
C17 N2 C13 119.9(3) . . ?
C17 N2 Ti1 91.7(2) . . ?
C13 N2 Ti1 146.9(3) . . ?
C29 N3 C25 119.5(3) . . ?
C29 N3 Ti1 91.6(2) . . ?
C25 N3 Ti1 147.6(2) . . ?
N1 C1 C2 107.4(3) . . ?
N1 C1 C3 109.8(3) . . ?
C2 C1 C3 110.2(3) . . ?
N1 C1 C4 110.1(3) . . ?
C2 C1 C4 110.2(3) . . ?
C3 C1 C4 109.1(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 119.6(3) . . ?
C6 C5 N1 117.4(3) . . ?
C10 C5 N1 122.5(3) . . ?
C6 C5 Ti1 90.1(2) . . ?
C10 C5 Ti1 121.8(2) . . ?
N1 C5 Ti1 50.92(16) . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 117.8(3) . . ?
C8 C7 C11 122.3(3) . . ?
C6 C7 C11 119.8(3) . . ?
C7 C8 C9 122.9(3) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C10 C9 C8 118.2(3) . . ?
C10 C9 C12 120.9(3) . . ?
C8 C9 C12 120.9(3) . . ?
C9 C10 C5 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C15 106.8(3) . . ?
N2 C13 C14 108.7(3) . . ?
C15 C13 C14 110.7(4) . . ?
N2 C13 C16 110.8(3) . . ?
C15 C13 C16 110.8(4) . . ?
C14 C13 C16 109.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.2(3) . . ?
C22 C17 N2 123.5(3) . . ?
C18 C17 N2 116.7(3) . . ?
C22 C17 Ti1 123.3(3) . . ?
C18 C17 Ti1 87.7(2) . . ?
N2 C17 Ti1 51.40(16) . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 117.5(3) . . ?
C20 C19 C23 122.2(3) . . ?
C18 C19 C23 120.3(3) . . ?
C19 C20 C21 122.6(3) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C22 C21 C20 118.4(3) . . ?
C22 C21 C24 121.3(3) . . ?
C20 C21 C24 120.3(3) . . ?
C21 C22 C17 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C27 109.7(3) . . ?
N3 C25 C26 107.3(3) . . ?
C27 C25 C26 110.3(3) . . ?
N3 C25 C28 110.0(3) . . ?
C27 C25 C28 109.8(3) . . ?
C26 C25 C28 109.7(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 118.3(3) . . ?
C30 C29 N3 123.2(3) . . ?
C34 C29 N3 117.8(3) . . ?
C30 C29 Ti1 117.4(2) . . ?
C34 C29 Ti1 92.9(2) . . ?
N3 C29 Ti1 51.52(16) . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 119.3(3) . . ?
C30 C31 C35 120.8(4) . . ?
C32 C31 C35 119.9(3) . . ?
C33 C32 C31 122.1(3) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 117.7(4) . . ?
C32 C33 C36 121.1(3) . . ?
C34 C33 C36 121.2(3) . . ?
C33 C34 C29 121.5(3) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 H34 119.3 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 112.9(3) . . ?
C42 C37 B1 123.3(3) . . ?
C38 C37 B1 123.4(3) . . ?
F1 C38 C39 116.2(3) . . ?
F1 C38 C37 119.7(3) . . ?
C39 C38 C37 124.1(4) . . ?
F2 C39 C38 121.1(4) . . ?
F2 C39 C40 118.9(3) . . ?
C38 C39 C40 120.0(4) . . ?
F3 C40 C39 121.1(4) . . ?
F3 C40 C41 120.4(4) . . ?
C39 C40 C41 118.6(4) . . ?
F4 C41 C42 122.3(4) . . ?
F4 C41 C40 118.8(3) . . ?
C42 C41 C40 118.9(4) . . ?
C41 C42 F5 116.6(3) . . ?
C41 C42 C37 125.5(4) . . ?
F5 C42 C37 118.0(3) . . ?
C44 C43 C48 112.7(3) . . ?
C44 C43 B1 119.5(3) . . ?
C48 C43 B1 127.7(3) . . ?
F6 C44 C45 115.6(3) . . ?
F6 C44 C43 119.2(3) . . ?
C45 C44 C43 125.3(4) . . ?
F7 C45 C46 120.0(3) . . ?
F7 C45 C44 121.1(3) . . ?
C46 C45 C44 118.9(3) . . ?
F8 C46 C47 121.3(3) . . ?
F8 C46 C45 119.7(3) . . ?
C47 C46 C45 118.9(3) . . ?
F9 C47 C46 119.5(3) . . ?
F9 C47 C48 120.9(3) . . ?
C46 C47 C48 119.6(3) . . ?
F10 C48 C47 115.5(3) . . ?
F10 C48 C43 119.9(3) . . ?
C47 C48 C43 124.6(3) . . ?
C54 C49 C50 112.7(3) . . ?
C54 C49 B1 118.4(3) . . ?
C50 C49 B1 128.4(3) . . ?
F11 C50 C51 115.7(3) . . ?
F11 C50 C49 119.9(3) . . ?
C51 C50 C49 124.4(4) . . ?
F12 C51 C52 120.1(3) . . ?
F12 C51 C50 120.5(4) . . ?
C52 C51 C50 119.3(4) . . ?
C51 C52 F13 120.7(4) . . ?
C51 C52 C53 119.9(4) . . ?
F13 C52 C53 119.4(4) . . ?
F14 C53 C52 120.7(4) . . ?
F14 C53 C54 120.7(4) . . ?
C52 C53 C54 118.6(4) . . ?
F15 C54 C53 115.8(4) . . ?
F15 C54 C49 119.2(3) . . ?
C53 C54 C49 125.0(4) . . ?
C37 B1 C43 105.8(3) . . ?
C37 B1 C49 116.4(3) . . ?
C43 B1 C49 114.5(3) . . ?
C37 B1 H1 104.7(17) . . ?
C43 B1 H1 109.8(17) . . ?
C49 B1 H1 105.1(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N1 1.870(3) . ?
Ti1 N2 1.870(3) . ?
Ti1 N3 1.870(3) . ?
Ti1 C29 2.388(3) . ?
Ti1 C17 2.391(4) . ?
Ti1 C5 2.407(4) . ?
N1 C5 1.438(4) . ?
N1 C1 1.489(5) . ?
N2 C17 1.435(4) . ?
N2 C13 1.492(4) . ?
N3 C29 1.435(4) . ?
N3 C25 1.484(4) . ?
C1 C2 1.515(5) . ?
C1 C3 1.526(5) . ?
C1 C4 1.534(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.392(5) . ?
C5 C10 1.396(5) . ?
C6 C7 1.403(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(5) . ?
C7 C11 1.500(5) . ?
C8 C9 1.396(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(5) . ?
C9 C12 1.492(5) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.508(6) . ?
C13 C14 1.517(5) . ?
C13 C16 1.522(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.394(5) . ?
C17 C18 1.396(5) . ?
C18 C19 1.405(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(5) . ?
C19 C23 1.496(5) . ?
C20 C21 1.406(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(5) . ?
C21 C24 1.501(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.519(5) . ?
C25 C26 1.521(5) . ?
C25 C28 1.533(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.396(5) . ?
C29 C34 1.406(5) . ?
C30 C31 1.370(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(5) . ?
C31 C35 1.512(5) . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(5) . ?
C33 C36 1.503(5) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.380(5) . ?
C37 C38 1.384(5) . ?
C37 B1 1.632(6) . ?
C38 F1 1.354(4) . ?
C38 C39 1.365(5) . ?
C39 F2 1.351(4) . ?
C39 C40 1.366(5) . ?
C40 F3 1.333(4) . ?
C40 C41 1.383(5) . ?
C41 F4 1.350(4) . ?
C41 C42 1.354(5) . ?
C42 F5 1.365(4) . ?
C43 C44 1.380(5) . ?
C43 C48 1.383(5) . ?
C43 B1 1.637(5) . ?
C44 F6 1.360(4) . ?
C44 C45 1.374(5) . ?
C45 F7 1.350(4) . ?
C45 C46 1.371(5) . ?
C46 F8 1.342(4) . ?
C46 C47 1.371(5) . ?
C47 F9 1.348(4) . ?
C47 C48 1.373(5) . ?
C48 F10 1.368(4) . ?
C49 C54 1.384(5) . ?
C49 C50 1.391(5) . ?
C49 B1 1.639(6) . ?
C50 F11 1.351(4) . ?
C50 C51 1.375(5) . ?
C51 F12 1.339(4) . ?
C51 C52 1.357(5) . ?
C52 F13 1.362(4) . ?
C52 C53 1.371(6) . ?
C53 F14 1.341(4) . ?
C53 C54 1.377(5) . ?
C54 F15 1.355(4) . ?
B1 H1 1.13(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ti1 N1 C5 91.9(2) . . . . ?
N3 Ti1 N1 C5 -144.86(19) . . . . ?
C29 Ti1 N1 C5 -106.2(2) . . . . ?
C17 Ti1 N1 C5 62.4(3) . . . . ?
N2 Ti1 N1 C1 -103.4(4) . . . . ?
N3 Ti1 N1 C1 19.8(5) . . . . ?
C29 Ti1 N1 C1 58.5(5) . . . . ?
C17 Ti1 N1 C1 -133.0(4) . . . . ?
C5 Ti1 N1 C1 164.7(5) . . . . ?
N1 Ti1 N2 C17 -147.9(2) . . . . ?
N3 Ti1 N2 C17 88.5(2) . . . . ?
C29 Ti1 N2 C17 58.9(3) . . . . ?
C5 Ti1 N2 C17 -109.1(2) . . . . ?
N1 Ti1 N2 C13 16.3(5) . . . . ?
N3 Ti1 N2 C13 -107.3(4) . . . . ?
C29 Ti1 N2 C13 -136.9(4) . . . . ?
C17 Ti1 N2 C13 164.2(6) . . . . ?
C5 Ti1 N2 C13 55.1(5) . . . . ?
N1 Ti1 N3 C29 89.1(2) . . . . ?
N2 Ti1 N3 C29 -147.1(2) . . . . ?
C17 Ti1 N3 C29 -108.7(2) . . . . ?
C5 Ti1 N3 C29 58.3(3) . . . . ?
N1 Ti1 N3 C25 -106.3(4) . . . . ?
N2 Ti1 N3 C25 17.4(5) . . . . ?
C29 Ti1 N3 C25 164.5(6) . . . . ?
C17 Ti1 N3 C25 55.9(5) . . . . ?
C5 Ti1 N3 C25 -137.2(4) . . . . ?
C5 N1 C1 C2 176.5(3) . . . . ?
Ti1 N1 C1 C2 14.2(6) . . . . ?
C5 N1 C1 C3 56.7(4) . . . . ?
Ti1 N1 C1 C3 -105.6(4) . . . . ?
C5 N1 C1 C4 -63.5(4) . . . . ?
Ti1 N1 C1 C4 134.2(4) . . . . ?
C1 N1 C5 C6 -105.0(4) . . . . ?
Ti1 N1 C5 C6 65.3(3) . . . . ?
C1 N1 C5 C10 83.0(4) . . . . ?
Ti1 N1 C5 C10 -106.7(3) . . . . ?
C1 N1 C5 Ti1 -170.3(4) . . . . ?
C10 C5 C6 C7 0.7(5) . . . . ?
N1 C5 C6 C7 -171.5(3) . . . . ?
Ti1 C5 C6 C7 -126.7(3) . . . . ?
C5 C6 C7 C8 -0.8(5) . . . . ?
C5 C6 C7 C11 -177.6(3) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C11 C7 C8 C9 176.7(3) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C7 C8 C9 C12 179.4(3) . . . . ?
C8 C9 C10 C5 -1.0(5) . . . . ?
C12 C9 C10 C5 -179.6(3) . . . . ?
C6 C5 C10 C9 0.2(5) . . . . ?
N1 C5 C10 C9 172.0(3) . . . . ?
Ti1 C5 C10 C9 111.0(3) . . . . ?
C17 N2 C13 C15 -173.8(3) . . . . ?
Ti1 N2 C13 C15 24.5(6) . . . . ?
C17 N2 C13 C14 66.7(4) . . . . ?
Ti1 N2 C13 C14 -95.0(5) . . . . ?
C17 N2 C13 C16 -53.0(4) . . . . ?
Ti1 N2 C13 C16 145.2(4) . . . . ?
C13 N2 C17 C22 81.6(4) . . . . ?
Ti1 N2 C17 C22 -108.2(3) . . . . ?
C13 N2 C17 C18 -107.4(4) . . . . ?
Ti1 N2 C17 C18 62.8(3) . . . . ?
C13 N2 C17 Ti1 -170.1(4) . . . . ?
C22 C17 C18 C19 0.4(5) . . . . ?
N2 C17 C18 C19 -171.0(3) . . . . ?
Ti1 C17 C18 C19 -126.9(3) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C17 C18 C19 C23 -179.1(3) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C23 C19 C20 C21 177.6(3) . . . . ?
C19 C20 C21 C22 2.4(6) . . . . ?
C19 C20 C21 C24 -177.8(4) . . . . ?
C20 C21 C22 C17 -2.7(5) . . . . ?
C24 C21 C22 C17 177.5(4) . . . . ?
C18 C17 C22 C21 1.3(5) . . . . ?
N2 C17 C22 C21 172.1(3) . . . . ?
Ti1 C17 C22 C21 109.5(4) . . . . ?
C29 N3 C25 C27 56.6(4) . . . . ?
Ti1 N3 C25 C27 -105.6(5) . . . . ?
C29 N3 C25 C26 176.4(3) . . . . ?
Ti1 N3 C25 C26 14.3(6) . . . . ?
C29 N3 C25 C28 -64.3(4) . . . . ?
Ti1 N3 C25 C28 133.6(4) . . . . ?
C25 N3 C29 C30 88.9(4) . . . . ?
Ti1 N3 C29 C30 -100.5(3) . . . . ?
C25 N3 C29 C34 -100.8(4) . . . . ?
Ti1 N3 C29 C34 69.7(3) . . . . ?
C25 N3 C29 Ti1 -170.6(3) . . . . ?
C34 C29 C30 C31 0.1(5) . . . . ?
N3 C29 C30 C31 170.3(3) . . . . ?
Ti1 C29 C30 C31 110.2(3) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C29 C30 C31 C35 -178.3(3) . . . . ?
C30 C31 C32 C33 -1.0(6) . . . . ?
C35 C31 C32 C33 178.1(3) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C31 C32 C33 C36 178.5(4) . . . . ?
C32 C33 C34 C29 0.7(5) . . . . ?
C36 C33 C34 C29 -177.5(3) . . . . ?
C30 C29 C34 C33 -0.9(5) . . . . ?
N3 C29 C34 C33 -171.6(3) . . . . ?
Ti1 C29 C34 C33 -124.3(3) . . . . ?
C42 C37 C38 F1 -179.0(3) . . . . ?
B1 C37 C38 F1 7.6(5) . . . . ?
C42 C37 C38 C39 1.5(5) . . . . ?
B1 C37 C38 C39 -172.0(4) . . . . ?
F1 C38 C39 F2 -0.8(5) . . . . ?
C37 C38 C39 F2 178.7(3) . . . . ?
F1 C38 C39 C40 179.5(3) . . . . ?
C37 C38 C39 C40 -0.9(6) . . . . ?
F2 C39 C40 F3 -0.1(6) . . . . ?
C38 C39 C40 F3 179.5(3) . . . . ?
F2 C39 C40 C41 179.6(3) . . . . ?
C38 C39 C40 C41 -0.7(6) . . . . ?
F3 C40 C41 F4 2.1(5) . . . . ?
C39 C40 C41 F4 -177.6(3) . . . . ?
F3 C40 C41 C42 -178.7(3) . . . . ?
C39 C40 C41 C42 1.5(6) . . . . ?
F4 C41 C42 F5 -2.9(5) . . . . ?
C40 C41 C42 F5 177.9(3) . . . . ?
F4 C41 C42 C37 178.2(3) . . . . ?
C40 C41 C42 C37 -0.9(6) . . . . ?
C38 C37 C42 C41 -0.6(5) . . . . ?
B1 C37 C42 C41 172.9(4) . . . . ?
C38 C37 C42 F5 -179.4(3) . . . . ?
B1 C37 C42 F5 -5.9(5) . . . . ?
C48 C43 C44 F6 -178.6(3) . . . . ?
B1 C43 C44 F6 -1.4(5) . . . . ?
C48 C43 C44 C45 1.3(5) . . . . ?
B1 C43 C44 C45 178.5(4) . . . . ?
F6 C44 C45 F7 -1.1(5) . . . . ?
C43 C44 C45 F7 178.9(3) . . . . ?
F6 C44 C45 C46 178.5(3) . . . . ?
C43 C44 C45 C46 -1.4(6) . . . . ?
F7 C45 C46 F8 0.7(5) . . . . ?
C44 C45 C46 F8 -178.9(3) . . . . ?
F7 C45 C46 C47 -179.7(3) . . . . ?
C44 C45 C46 C47 0.7(6) . . . . ?
F8 C46 C47 F9 0.6(5) . . . . ?
C45 C46 C47 F9 -179.0(3) . . . . ?
F8 C46 C47 C48 179.6(3) . . . . ?
C45 C46 C47 C48 0.0(6) . . . . ?
F9 C47 C48 F10 -1.1(5) . . . . ?
C46 C47 C48 F10 179.9(3) . . . . ?
F9 C47 C48 C43 178.9(3) . . . . ?
C46 C47 C48 C43 -0.1(6) . . . . ?
C44 C43 C48 F10 179.5(3) . . . . ?
B1 C43 C48 F10 2.6(6) . . . . ?
C44 C43 C48 C47 -0.6(5) . . . . ?
B1 C43 C48 C47 -177.5(4) . . . . ?
C54 C49 C50 F11 179.0(3) . . . . ?
B1 C49 C50 F11 -9.3(6) . . . . ?
C54 C49 C50 C51 -0.8(5) . . . . ?
B1 C49 C50 C51 170.9(4) . . . . ?
F11 C50 C51 F12 0.8(5) . . . . ?
C49 C50 C51 F12 -179.4(3) . . . . ?
F11 C50 C51 C52 -179.7(3) . . . . ?
C49 C50 C51 C52 0.2(6) . . . . ?
F12 C51 C52 F13 -1.2(6) . . . . ?
C50 C51 C52 F13 179.2(3) . . . . ?
F12 C51 C52 C53 -179.6(3) . . . . ?
C50 C51 C52 C53 0.9(6) . . . . ?
C51 C52 C53 F14 179.2(3) . . . . ?
F13 C52 C53 F14 0.8(5) . . . . ?
C51 C52 C53 C54 -1.1(6) . . . . ?
F13 C52 C53 C54 -179.5(3) . . . . ?
F14 C53 C54 F15 1.3(5) . . . . ?
C52 C53 C54 F15 -178.4(3) . . . . ?
F14 C53 C54 C49 -179.9(3) . . . . ?
C52 C53 C54 C49 0.3(6) . . . . ?
C50 C49 C54 F15 179.3(3) . . . . ?
B1 C49 C54 F15 6.7(5) . . . . ?
C50 C49 C54 C53 0.6(6) . . . . ?
B1 C49 C54 C53 -172.0(4) . . . . ?
C42 C37 B1 C43 -59.9(4) . . . . ?
C38 C37 B1 C43 112.9(4) . . . . ?
C42 C37 B1 C49 68.6(5) . . . . ?
C38 C37 B1 C49 -118.6(4) . . . . ?
C44 C43 B1 C37 -74.1(4) . . . . ?
C48 C43 B1 C37 102.6(4) . . . . ?
C44 C43 B1 C49 156.3(3) . . . . ?
C48 C43 B1 C49 -26.9(5) . . . . ?
C54 C49 B1 C37 172.2(3) . . . . ?
C50 C49 B1 C37 0.9(6) . . . . ?
C54 C49 B1 C43 -63.7(4) . . . . ?
C50 C49 B1 C43 125.0(4) . . . . ?
