#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:12:08 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706241.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_7706241
loop_
_publ_author_name
'Ziółkowska, Aleksandra'
'Szynkiewicz, Natalia'
'Ponikiewski, Łukasz'
_publ_section_title
;
 Experimental and theoretical investigation of the reactivity of
 [(BDI*)Ti(Cl){η²-P(SiMe₃)-PiPr₂}]
 towards selected ketones.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1390
_journal_page_last               1401
_journal_paper_doi               10.1039/d0dt04014b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C43 H72 Cl1 N2 O1 P2 Si1 Ti1'
_chemical_formula_sum            'C43 H72 Cl N2 O P2 Si Ti'
_chemical_formula_weight         806.4
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-12-15T12:24:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-12-18 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.309(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.3211(7)
_cell_length_b                   16.2782(4)
_cell_length_c                   25.8200(8)
_cell_measurement_reflns_used    14865
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.02
_cell_measurement_wavelength     0.71073
_cell_volume                     8936.0(5)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      ' 200 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            49311
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.017
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     953
_refine_ls_number_reflns         21391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0938P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1711
_reflns_Friedel_coverage         0
_reflns_number_gt                11893
_reflns_number_total             21391
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04014b2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7706236--7706242.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706241
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.934
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.62631(13) 0.01829(18) 0.57288(11) 0.0246(6) Uani 1 1 d . . . . .
C2 C 0.62020(13) -0.00337(19) 0.51963(12) 0.0258(6) Uani 1 1 d . . . . .
C3 C 0.57512(14) -0.06180(19) 0.50320(12) 0.0295(7) Uani 1 1 d . . . . .
H3 H 0.569935 -0.076028 0.467453 0.035 Uiso 1 1 calc R U . . .
C4 C 0.53823(14) -0.0990(2) 0.53742(13) 0.0320(7) Uani 1 1 d . . . . .
H4 H 0.508009 -0.138876 0.525348 0.038 Uiso 1 1 calc R U . . .
C5 C 0.54490(14) -0.0787(2) 0.58983(12) 0.0304(7) Uani 1 1 d . . . . .
H5 H 0.51954 -0.105555 0.613382 0.037 Uiso 1 1 calc R U . . .
C6 C 0.58790(13) -0.01993(19) 0.60825(12) 0.0275(7) Uani 1 1 d . . . . .
C7 C 0.66349(14) 0.0294(2) 0.48042(12) 0.0289(7) Uani 1 1 d . . . . .
H7 H 0.689678 0.074358 0.497306 0.035 Uiso 1 1 calc R U . . .
C8 C 0.70739(15) -0.0398(2) 0.46588(12) 0.0332(7) Uani 1 1 d . . . . .
H8A H 0.732577 -0.058378 0.497 0.05 Uiso 1 1 calc R U . . .
H8B H 0.73534 -0.019703 0.440234 0.05 Uiso 1 1 calc R U . . .
H8C H 0.682354 -0.085832 0.451085 0.05 Uiso 1 1 calc R U . . .
C9 C 0.62853(15) 0.0641(2) 0.43112(12) 0.0349(8) Uani 1 1 d . . . . .
H9A H 0.601897 0.021144 0.414387 0.052 Uiso 1 1 calc R U . . .
H9B H 0.659085 0.082739 0.407157 0.052 Uiso 1 1 calc R U . . .
H9C H 0.602247 0.110455 0.440316 0.052 Uiso 1 1 calc R U . . .
C10 C 0.59162(14) 0.00508(19) 0.66518(12) 0.0287(7) Uani 1 1 d . . . . .
H10 H 0.637037 0.013631 0.676493 0.034 Uiso 1 1 calc R U . . .
C11 C 0.56619(15) -0.0593(2) 0.70110(12) 0.0363(8) Uani 1 1 d . . . . .
H11A H 0.575503 -0.042624 0.737328 0.055 Uiso 1 1 calc R U . . .
H11B H 0.586153 -0.112423 0.69523 0.055 Uiso 1 1 calc R U . . .
H11C H 0.52057 -0.064359 0.693822 0.055 Uiso 1 1 calc R U . . .
C12 C 0.55785(17) 0.0859(2) 0.67296(13) 0.0420(9) Uani 1 1 d . . . . .
H12A H 0.577968 0.129652 0.654044 0.063 Uiso 1 1 calc R U . . .
H12B H 0.560121 0.099388 0.710047 0.063 Uiso 1 1 calc R U . . .
H12C H 0.513696 0.080869 0.659796 0.063 Uiso 1 1 calc R U . . .
C13 C 0.87020(13) 0.13470(18) 0.59841(11) 0.0242(6) Uani 1 1 d . . . . .
C14 C 0.91043(14) 0.17200(19) 0.63710(12) 0.0266(7) Uani 1 1 d . . . . .
C15 C 0.97522(14) 0.16687(19) 0.63280(12) 0.0302(7) Uani 1 1 d . . . . .
H15 H 1.003052 0.190681 0.659088 0.036 Uiso 1 1 calc R U . . .
C16 C 0.99983(15) 0.1281(2) 0.59134(13) 0.0347(8) Uani 1 1 d . . . . .
H16 H 1.044051 0.125966 0.588997 0.042 Uiso 1 1 calc R U . . .
C17 C 0.95949(14) 0.09216(19) 0.55299(12) 0.0303(7) Uani 1 1 d . . . . .
H17 H 0.976406 0.066063 0.52423 0.036 Uiso 1 1 calc R U . . .
C18 C 0.89443(14) 0.09397(18) 0.55624(11) 0.0255(6) Uani 1 1 d . . . . .
C19 C 0.88665(14) 0.22174(19) 0.68156(12) 0.0287(7) Uani 1 1 d . . . . .
H19 H 0.83981 0.225694 0.676216 0.034 Uiso 1 1 calc R U . . .
C20 C 0.90353(17) 0.1824(2) 0.73455(12) 0.0378(8) Uani 1 1 d . . . . .
H20A H 0.883494 0.128332 0.735866 0.057 Uiso 1 1 calc R U . . .
H20B H 0.888648 0.217526 0.761904 0.057 Uiso 1 1 calc R U . . .
H20C H 0.949279 0.176108 0.739836 0.057 Uiso 1 1 calc R U . . .
C21 C 0.91400(15) 0.3093(2) 0.68259(13) 0.0332(7) Uani 1 1 d . . . . .
H21A H 0.959714 0.306657 0.689986 0.05 Uiso 1 1 calc R U . . .
H21B H 0.895423 0.341378 0.709658 0.05 Uiso 1 1 calc R U . . .
H21C H 0.904271 0.335479 0.648768 0.05 Uiso 1 1 calc R U . . .
C22 C 0.85120(14) 0.05633(18) 0.51283(11) 0.0260(6) Uani 1 1 d . . . . .
H22 H 0.814333 0.031658 0.528884 0.031 Uiso 1 1 calc R U . . .
C23 C 0.88202(14) -0.0113(2) 0.48202(12) 0.0306(7) Uani 1 1 d . . . . .
H23A H 0.914867 0.01281 0.462208 0.046 Uiso 1 1 calc R U . . .
H23B H 0.85013 -0.03735 0.458081 0.046 Uiso 1 1 calc R U . . .
H23C H 0.900723 -0.052642 0.506087 0.046 Uiso 1 1 calc R U . . .
C24 C 0.82635(15) 0.1236(2) 0.47470(12) 0.0336(7) Uani 1 1 d . . . . .
H24A H 0.79908 0.161116 0.492393 0.05 Uiso 1 1 calc R U . . .
H24B H 0.802291 0.098103 0.445091 0.05 Uiso 1 1 calc R U . . .
H24C H 0.861847 0.15424 0.462353 0.05 Uiso 1 1 calc R U . . .
C25 C 0.59711(13) 0.18374(19) 0.55532(12) 0.0298(7) Uani 1 1 d . . . . .
H25A H 0.597351 0.193007 0.517835 0.045 Uiso 1 1 calc R U . . .
H25B H 0.586207 0.234984 0.572434 0.045 Uiso 1 1 calc R U . . .
H25C H 0.565985 0.141436 0.561905 0.045 Uiso 1 1 calc R U . . .
C26 C 0.66159(13) 0.15565(18) 0.57661(11) 0.0244(6) Uani 1 1 d . . . . .
C27 C 0.70803(13) 0.21650(19) 0.57809(11) 0.0258(6) Uani 1 1 d . . . . .
H27 H 0.693151 0.271415 0.574901 0.031 Uiso 1 1 calc R U . . .
C28 C 0.77324(14) 0.20737(18) 0.58361(11) 0.0252(6) Uani 1 1 d . . . . .
C29 C 0.80999(14) 0.28165(19) 0.56935(12) 0.0298(7) Uani 1 1 d . . . . .
H29A H 0.813741 0.319775 0.598789 0.045 Uiso 1 1 calc R U . . .
H29B H 0.788167 0.308908 0.539313 0.045 Uiso 1 1 calc R U . . .
H29C H 0.852029 0.264739 0.560622 0.045 Uiso 1 1 calc R U . . .
C30 C 0.72695(17) -0.0882(3) 0.78785(14) 0.0508(10) Uani 1 1 d . . . . .
H30A H 0.722481 -0.143755 0.773439 0.076 Uiso 1 1 calc R U . . .
H30B H 0.699231 -0.050557 0.767235 0.076 Uiso 1 1 calc R U . . .
H30C H 0.715405 -0.088375 0.823878 0.076 Uiso 1 1 calc R U . . .
C31 C 0.81842(17) 0.0469(2) 0.82120(12) 0.0378(8) Uani 1 1 d . . . . .
H31A H 0.803075 0.04109 0.855849 0.057 Uiso 1 1 calc R U . . .
H31B H 0.793741 0.088977 0.801687 0.057 Uiso 1 1 calc R U . . .
H31C H 0.862799 0.063136 0.824484 0.057 Uiso 1 1 calc R U . . .
C32 C 0.86097(18) -0.1282(2) 0.82491(13) 0.0450(9) Uani 1 1 d . . . . .
H32A H 0.851528 -0.125267 0.861427 0.068 Uiso 1 1 calc R U . . .
H32B H 0.905302 -0.114427 0.821935 0.068 Uiso 1 1 calc R U . . .
H32C H 0.852757 -0.18397 0.811795 0.068 Uiso 1 1 calc R U . . .
C33 C 0.90389(15) -0.1171(2) 0.61487(13) 0.0326(7) Uani 1 1 d . . . . .
H33 H 0.883619 -0.078675 0.58841 0.039 Uiso 1 1 calc R U . . .
C34 C 0.96375(15) -0.0733(2) 0.63739(14) 0.0424(9) Uani 1 1 d . . . . .
H34A H 0.98535 -0.107931 0.664186 0.064 Uiso 1 1 calc R U . . .
H34B H 0.952368 -0.020827 0.65274 0.064 Uiso 1 1 calc R U . . .
H34C H 0.991688 -0.063281 0.609607 0.064 Uiso 1 1 calc R U . . .
C35 C 0.92218(17) -0.1935(2) 0.58461(14) 0.0421(9) Uani 1 1 d . . . . .
H35A H 0.949737 -0.177361 0.55765 0.063 Uiso 1 1 calc R U . . .
H35B H 0.884151 -0.219478 0.568412 0.063 Uiso 1 1 calc R U . . .
H35C H 0.944334 -0.232432 0.608465 0.063 Uiso 1 1 calc R U . . .
C36 C 0.86236(15) -0.22808(19) 0.70149(12) 0.0312(7) Uani 1 1 d . . . . .
H36 H 0.835114 -0.225731 0.73133 0.037 Uiso 1 1 calc R U . . .
C37 C 0.93044(15) -0.2276(2) 0.72540(13) 0.0383(8) Uani 1 1 d . . . . .
H37A H 0.935429 -0.269688 0.752559 0.057 Uiso 1 1 calc R U . . .
H37B H 0.940304 -0.173542 0.740561 0.057 Uiso 1 1 calc R U . . .
H37C H 0.95906 -0.239384 0.698366 0.057 Uiso 1 1 calc R U . . .
C38 C 0.84684(16) -0.3100(2) 0.67362(13) 0.0361(8) Uani 1 1 d . . . . .
H38A H 0.871927 -0.315118 0.643497 0.054 Uiso 1 1 calc R U . . .
H38B H 0.802023 -0.311426 0.662027 0.054 Uiso 1 1 calc R U . . .
H38C H 0.856707 -0.355675 0.697605 0.054 Uiso 1 1 calc R U . . .
C39 C 0.76694(14) -0.13946(18) 0.62477(12) 0.0261(6) Uani 1 1 d . . . . .
C40 C 0.76221(15) -0.19220(19) 0.57541(12) 0.0312(7) Uani 1 1 d . . . . .
H40A H 0.778952 -0.162587 0.545922 0.037 Uiso 1 1 calc R U . . .
H40B H 0.785258 -0.244643 0.580957 0.037 Uiso 1 1 calc R U . . .
C41 C 0.69155(15) -0.2069(2) 0.56595(12) 0.0345(8) Uani 1 1 d . . . . .
H41A H 0.669536 -0.156743 0.5526 0.041 Uiso 1 1 calc R U . . .
H41B H 0.682469 -0.25249 0.54117 0.041 Uiso 1 1 calc R U . . .
C42 C 0.67280(16) -0.2289(2) 0.62005(13) 0.0363(8) Uani 1 1 d . . . . .
H42A H 0.680573 -0.287883 0.627474 0.044 Uiso 1 1 calc R U . . .
H42B H 0.627732 -0.217026 0.623298 0.044 Uiso 1 1 calc R U . . .
C43 C 0.71475(14) -0.1745(2) 0.65749(12) 0.0307(7) Uani 1 1 d . . . . .
H43A H 0.733534 -0.207403 0.686933 0.037 Uiso 1 1 calc R U . . .
H43B H 0.689808 -0.129334 0.671396 0.037 Uiso 1 1 calc R U . . .
C44 C 0.87540(13) 0.51940(19) 0.42249(12) 0.0256(6) Uani 1 1 d . . . . .
C45 C 0.87980(14) 0.55121(19) 0.47352(12) 0.0277(7) Uani 1 1 d . . . . .
C46 C 0.92667(14) 0.60818(19) 0.48706(12) 0.0302(7) Uani 1 1 d . . . . .
H46 H 0.930307 0.629438 0.521419 0.036 Uiso 1 1 calc R U . . .
C47 C 0.96822(15) 0.6349(2) 0.45199(13) 0.0331(7) Uani 1 1 d . . . . .
H47 H 0.998313 0.676335 0.461462 0.04 Uiso 1 1 calc R U . . .
C48 C 0.96525(15) 0.6005(2) 0.40314(13) 0.0356(8) Uani 1 1 d . . . . .
H48 H 0.994471 0.6177 0.379314 0.043 Uiso 1 1 calc R U . . .
C49 C 0.92054(14) 0.54117(19) 0.38769(12) 0.0292(7) Uani 1 1 d . . . . .
C50 C 0.83524(15) 0.5248(2) 0.51419(12) 0.0303(7) Uani 1 1 d . . . . .
H50 H 0.805793 0.482533 0.498104 0.036 Uiso 1 1 calc R U . . .
C51 C 0.87128(16) 0.4862(2) 0.56131(13) 0.0432(9) Uani 1 1 d . . . . .
H51A H 0.900036 0.526864 0.577987 0.065 Uiso 1 1 calc R U . . .
H51B H 0.895437 0.438984 0.550176 0.065 Uiso 1 1 calc R U . . .
H51C H 0.84152 0.467877 0.586057 0.065 Uiso 1 1 calc R U . . .
C52 C 0.79613(16) 0.5969(2) 0.53163(14) 0.0390(8) Uani 1 1 d . . . . .
H52A H 0.824133 0.639013 0.547627 0.059 Uiso 1 1 calc R U . . .
H52B H 0.767429 0.577656 0.55696 0.059 Uiso 1 1 calc R U . . .
H52C H 0.77173 0.620262 0.501481 0.059 Uiso 1 1 calc R U . . .
C53 C 0.92484(14) 0.4973(2) 0.33553(12) 0.0309(7) Uani 1 1 d . . . . .
H53 H 0.891773 0.453641 0.332567 0.037 Uiso 1 1 calc R U . . .
C54 C 0.98963(15) 0.4552(2) 0.33420(13) 0.0396(8) Uani 1 1 d . . . . .
H54A H 1.022622 0.497207 0.334609 0.059 Uiso 1 1 calc R U . . .
H54B H 0.990433 0.422256 0.302508 0.059 Uiso 1 1 calc R U . . .
H54C H 0.99694 0.419591 0.364638 0.059 Uiso 1 1 calc R U . . .
C55 C 0.91351(17) 0.5551(2) 0.28944(13) 0.0428(9) Uani 1 1 d . . . . .
H55A H 0.871678 0.579872 0.290024 0.064 Uiso 1 1 calc R U . . .
H55B H 0.916077 0.524213 0.257091 0.064 Uiso 1 1 calc R U . . .
H55C H 0.945496 0.598466 0.291525 0.064 Uiso 1 1 calc R U . . .
C56 C 0.62507(14) 0.43003(19) 0.39537(12) 0.0261(6) Uani 1 1 d . . . . .
C57 C 0.58447(14) 0.3959(2) 0.35564(12) 0.0284(7) Uani 1 1 d . . . . .
C58 C 0.52023(15) 0.4137(2) 0.35523(12) 0.0330(7) Uani 1 1 d . . . . .
H58 H 0.49209 0.391657 0.328505 0.04 Uiso 1 1 calc R U . . .
C59 C 0.49707(15) 0.4628(2) 0.39309(13) 0.0363(8) Uani 1 1 d . . . . .
H59 H 0.45348 0.475512 0.391643 0.044 Uiso 1 1 calc R U . . .
C60 C 0.53717(15) 0.4935(2) 0.43312(12) 0.0326(7) Uani 1 1 d . . . . .
H60 H 0.520617 0.525664 0.459625 0.039 Uiso 1 1 calc R U . . .
C61 C 0.60151(14) 0.47790(19) 0.43496(11) 0.0258(6) Uani 1 1 d . . . . .
C62 C 0.60618(15) 0.3378(2) 0.31448(12) 0.0326(7) Uani 1 1 d . . . . .
H62 H 0.652121 0.327421 0.322458 0.039 Uiso 1 1 calc R U . . .
C63 C 0.57204(16) 0.2545(2) 0.31520(14) 0.0409(8) Uani 1 1 d . . . . .
H63A H 0.577007 0.231253 0.350269 0.061 Uiso 1 1 calc R U . . .
H63B H 0.590149 0.216885 0.290732 0.061 Uiso 1 1 calc R U . . .
H63C H 0.527234 0.262459 0.305053 0.061 Uiso 1 1 calc R U . . .
C64 C 0.59742(17) 0.3755(2) 0.25977(13) 0.0404(8) Uani 1 1 d . . . . .
H64A H 0.553122 0.390125 0.251992 0.061 Uiso 1 1 calc R U . . .
H64B H 0.610108 0.335558 0.234166 0.061 Uiso 1 1 calc R U . . .
H64C H 0.623468 0.424969 0.258299 0.061 Uiso 1 1 calc R U . . .
C65 C 0.64523(15) 0.50821(19) 0.48074(12) 0.0292(7) Uani 1 1 d . . . . .
H65 H 0.686249 0.523529 0.466983 0.035 Uiso 1 1 calc R U . . .
C66 C 0.65810(18) 0.4385(2) 0.52064(13) 0.0429(9) Uani 1 1 d . . . . .
H66A H 0.685488 0.458913 0.550027 0.064 Uiso 1 1 calc R U . . .
H66B H 0.67876 0.392652 0.504159 0.064 Uiso 1 1 calc R U . . .
H66C H 0.618235 0.419687 0.533073 0.064 Uiso 1 1 calc R U . . .
C67 C 0.62099(15) 0.5833(2) 0.50869(12) 0.0338(7) Uani 1 1 d . . . . .
H67A H 0.616292 0.629514 0.484381 0.051 Uiso 1 1 calc R U . . .
H67B H 0.650998 0.598015 0.537824 0.051 Uiso 1 1 calc R U . . .
H67C H 0.580136 0.570493 0.52177 0.051 Uiso 1 1 calc R U . . .
C68 C 0.89512(14) 0.3532(2) 0.43933(13) 0.0331(7) Uani 1 1 d . . . . .
H68A H 0.919827 0.343219 0.40944 0.05 Uiso 1 1 calc R U . . .
H68B H 0.890019 0.301513 0.458066 0.05 Uiso 1 1 calc R U . . .
H68C H 0.916977 0.393192 0.462588 0.05 Uiso 1 1 calc R U . . .
C69 C 0.83092(14) 0.38651(19) 0.42060(11) 0.0267(7) Uani 1 1 d . . . . .
C70 C 0.78071(14) 0.33078(19) 0.42024(12) 0.0280(7) Uani 1 1 d . . . . .
H70 H 0.791947 0.274631 0.424811 0.034 Uiso 1 1 calc R U . . .
C71 C 0.71682(14) 0.34719(19) 0.41407(11) 0.0267(7) Uani 1 1 d . . . . .
C72 C 0.67474(15) 0.2773(2) 0.42889(12) 0.0327(7) Uani 1 1 d . . . . .
H72A H 0.634034 0.299417 0.437489 0.049 Uiso 1 1 calc R U . . .
H72B H 0.694601 0.248371 0.459099 0.049 Uiso 1 1 calc R U . . .
H72C H 0.66835 0.23906 0.399678 0.049 Uiso 1 1 calc R U . . .
C73 C 0.67633(17) 0.5156(2) 0.17482(12) 0.0407(9) Uani 1 1 d . . . . .
H73A H 0.69133 0.520193 0.139981 0.061 Uiso 1 1 calc R U . . .
H73B H 0.631476 0.501691 0.171995 0.061 Uiso 1 1 calc R U . . .
H73C H 0.699929 0.472358 0.194199 0.061 Uiso 1 1 calc R U . . .
C74 C 0.77085(16) 0.6499(3) 0.20325(14) 0.0496(10) Uani 1 1 d . . . . .
H74A H 0.776871 0.660357 0.166571 0.074 Uiso 1 1 calc R U . . .
H74B H 0.799889 0.606729 0.216365 0.074 Uiso 1 1 calc R U . . .
H74C H 0.779189 0.700346 0.223304 0.074 Uiso 1 1 calc R U . . .
C75 C 0.63648(16) 0.6918(2) 0.17274(13) 0.0397(8) Uani 1 1 d . . . . .
H75A H 0.649005 0.747743 0.183086 0.06 Uiso 1 1 calc R U . . .
H75B H 0.592648 0.682581 0.180216 0.06 Uiso 1 1 calc R U . . .
H75C H 0.64063 0.684798 0.135458 0.06 Uiso 1 1 calc R U . . .
C76 C 0.60085(14) 0.68769(19) 0.37964(12) 0.0286(7) Uani 1 1 d . . . . .
H76 H 0.614744 0.642215 0.403897 0.034 Uiso 1 1 calc R U . . .
C77 C 0.58934(15) 0.7618(2) 0.41405(12) 0.0317(7) Uani 1 1 d . . . . .
H77A H 0.573676 0.807836 0.392303 0.048 Uiso 1 1 calc R U . . .
H77B H 0.628828 0.777593 0.43335 0.048 Uiso 1 1 calc R U . . .
H77C H 0.558134 0.747438 0.438539 0.048 Uiso 1 1 calc R U . . .
C78 C 0.53730(15) 0.6603(2) 0.35315(13) 0.0372(8) Uani 1 1 d . . . . .
H78A H 0.509861 0.641473 0.379559 0.056 Uiso 1 1 calc R U . . .
H78B H 0.544062 0.615227 0.329006 0.056 Uiso 1 1 calc R U . . .
H78C H 0.517459 0.706585 0.334016 0.056 Uiso 1 1 calc R U . . .
C79 C 0.65464(14) 0.79459(19) 0.29697(12) 0.0289(7) Uani 1 1 d . . . . .
H79 H 0.683153 0.79012 0.268067 0.035 Uiso 1 1 calc R U . . .
C80 C 0.67430(16) 0.87284(19) 0.32727(12) 0.0339(7) Uani 1 1 d . . . . .
H80A H 0.668459 0.920649 0.304346 0.051 Uiso 1 1 calc R U . . .
H80B H 0.718657 0.868695 0.340021 0.051 Uiso 1 1 calc R U . . .
H80C H 0.648336 0.879096 0.35677 0.051 Uiso 1 1 calc R U . . .
C81 C 0.58748(15) 0.8049(2) 0.27118(12) 0.0357(8) Uani 1 1 d . . . . .
H81A H 0.558815 0.819644 0.297623 0.054 Uiso 1 1 calc R U . . .
H81B H 0.573714 0.753087 0.254613 0.054 Uiso 1 1 calc R U . . .
H81C H 0.587247 0.848344 0.244926 0.054 Uiso 1 1 calc R U . . .
C82 C 0.74048(14) 0.69458(19) 0.37381(11) 0.0268(7) Uani 1 1 d . . . . .
C83 C 0.79490(14) 0.7224(2) 0.34096(13) 0.0324(7) Uani 1 1 d . . . . .
H83A H 0.816476 0.674056 0.327298 0.039 Uiso 1 1 calc R U . . .
H83B H 0.778346 0.756578 0.311293 0.039 Uiso 1 1 calc R U . . .
C84 C 0.84049(16) 0.7722(2) 0.37717(13) 0.0412(9) Uani 1 1 d . . . . .
H84A H 0.884175 0.752654 0.375015 0.049 Uiso 1 1 calc R U . . .
H84B H 0.838508 0.831216 0.367869 0.049 Uiso 1 1 calc R U . . .
C85 C 0.81929(15) 0.7589(2) 0.43137(13) 0.0355(8) Uani 1 1 d . . . . .
H85A H 0.830242 0.806609 0.454036 0.043 Uiso 1 1 calc R U . . .
H85B H 0.838683 0.708836 0.447401 0.043 Uiso 1 1 calc R U . . .
C86 C 0.74788(14) 0.74923(19) 0.42221(12) 0.0292(7) Uani 1 1 d . . . . .
H86A H 0.72717 0.803096 0.41582 0.035 Uiso 1 1 calc R U . . .
H86B H 0.730016 0.722471 0.452232 0.035 Uiso 1 1 calc R U . . .
Cl1 Cl 0.72709(4) 0.13103(5) 0.70898(3) 0.03014(17) Uani 1 1 d . . . . .
Cl2 Cl 0.76907(4) 0.42572(5) 0.28859(3) 0.03099(18) Uani 1 1 d . . . . .
N1 N 0.67275(11) 0.07837(15) 0.59069(9) 0.0247(5) Uani 1 1 d . . . . .
N2 N 0.80259(11) 0.13820(15) 0.60058(9) 0.0223(5) Uani 1 1 d . . . . .
N3 N 0.82421(11) 0.46490(15) 0.40732(9) 0.0247(5) Uani 1 1 d . . . . .
N4 N 0.69253(11) 0.41818(15) 0.39577(9) 0.0243(5) Uani 1 1 d . . . . .
O1 O 0.75488(9) -0.05686(12) 0.61061(8) 0.0278(5) Uani 1 1 d . . . . .
O2 O 0.74732(9) 0.61163(12) 0.38886(8) 0.0263(5) Uani 1 1 d . . . . .
P1 P 0.84338(4) -0.02396(5) 0.70729(3) 0.02651(18) Uani 1 1 d . . . . .
P2 P 0.84501(4) -0.13397(5) 0.66319(3) 0.02571(18) Uani 1 1 d . . . . .
P3 P 0.65991(4) 0.58709(5) 0.29014(3) 0.02656(18) Uani 1 1 d . . . . .
P4 P 0.66308(4) 0.69780(5) 0.33386(3) 0.02452(17) Uani 1 1 d . . . . .
Si1 Si 0.81009(4) -0.05371(6) 0.78593(3) 0.0312(2) Uani 1 1 d . . . . .
Si2 Si 0.68832(4) 0.61617(6) 0.20989(3) 0.0308(2) Uani 1 1 d . . . . .
Ti1 Ti 0.75598(2) 0.04799(3) 0.63995(2) 0.02243(12) Uani 1 1 d . . . . .
Ti2 Ti 0.74350(2) 0.50693(3) 0.35873(2) 0.02314(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Si Si 0.0817 0.0704 '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
C2 C1 C6 120.1(3) . . ?
C2 C1 N1 119.3(3) . . ?
C6 C1 N1 120.6(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 118.5(3) . . ?
C1 C2 C7 123.0(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C10 120.1(3) . . ?
C1 C6 C10 121.0(3) . . ?
C2 C7 C8 108.5(3) . . ?
C2 C7 C9 113.7(3) . . ?
C8 C7 C9 109.6(3) . . ?
C2 C7 H7 108.3 . . ?
C8 C7 H7 108.3 . . ?
C9 C7 H7 108.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C6 111.6(3) . . ?
C12 C10 C11 108.7(3) . . ?
C6 C10 C11 114.1(3) . . ?
C12 C10 H10 107.4 . . ?
C6 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 121.0(3) . . ?
C14 C13 N2 120.8(3) . . ?
C18 C13 N2 118.2(3) . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 C19 118.6(3) . . ?
C13 C14 C19 123.1(3) . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 118.7(3) . . ?
C17 C18 C22 119.7(3) . . ?
C13 C18 C22 121.5(3) . . ?
C14 C19 C20 112.5(3) . . ?
C14 C19 C21 111.0(3) . . ?
C20 C19 C21 108.0(3) . . ?
C14 C19 H19 108.4 . . ?
C20 C19 H19 108.4 . . ?
C21 C19 H19 108.4 . . ?
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 . . ?
C18 C22 C23 114.2(2) . . ?
C18 C22 C24 110.1(2) . . ?
C23 C22 C24 108.6(2) . . ?
C18 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 123.5(3) . . ?
N1 C26 C25 121.7(3) . . ?
C27 C26 C25 114.7(3) . . ?
C28 C27 C26 128.7(3) . . ?
C28 C27 H27 115.6 . . ?
C26 C27 H27 115.6 . . ?
N2 C28 C27 123.9(3) . . ?
N2 C28 C29 121.0(3) . . ?
C27 C28 C29 115.1(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 109.4(3) . . ?
C35 C33 P2 115.6(2) . . ?
C34 C33 P2 113.5(2) . . ?
C35 C33 H33 105.8 . . ?
C34 C33 H33 105.8 . . ?
P2 C33 H33 105.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 110.8(3) . . ?
C37 C36 P2 110.9(2) . . ?
C38 C36 P2 116.2(2) . . ?
C37 C36 H36 106 . . ?
C38 C36 H36 106 . . ?
P2 C36 H36 106 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 C40 108.6(2) . . ?
O1 C39 C43 111.5(2) . . ?
C40 C39 C43 104.0(2) . . ?
O1 C39 P2 103.23(19) . . ?
C40 C39 P2 117.8(2) . . ?
C43 C39 P2 111.9(2) . . ?
C41 C40 C39 102.9(2) . . ?
C41 C40 H40A 111.2 . . ?
C39 C40 H40A 111.2 . . ?
C41 C40 H40B 111.2 . . ?
C39 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
C42 C41 C40 102.3(2) . . ?
C42 C41 H41A 111.3 . . ?
C40 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
C40 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C41 C42 C43 105.0(3) . . ?
C41 C42 H42A 110.8 . . ?
C43 C42 H42A 110.8 . . ?
C41 C42 H42B 110.8 . . ?
C43 C42 H42B 110.8 . . ?
H42A C42 H42B 108.8 . . ?
C42 C43 C39 105.9(3) . . ?
C42 C43 H43A 110.5 . . ?
C39 C43 H43A 110.5 . . ?
C42 C43 H43B 110.5 . . ?
C39 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C49 C44 C45 120.1(3) . . ?
C49 C44 N3 121.5(3) . . ?
C45 C44 N3 118.4(3) . . ?
C46 C45 C44 118.4(3) . . ?
C46 C45 C50 119.2(3) . . ?
C44 C45 C50 122.4(3) . . ?
C47 C46 C45 122.0(3) . . ?
C47 C46 H46 119 . . ?
C45 C46 H46 119 . . ?
C48 C47 C46 118.9(3) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C47 C48 C49 121.8(3) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C48 C49 C44 118.5(3) . . ?
C48 C49 C53 119.3(3) . . ?
C44 C49 C53 122.1(3) . . ?
C51 C50 C52 109.6(3) . . ?
C51 C50 C45 111.2(3) . . ?
C52 C50 C45 111.5(3) . . ?
C51 C50 H50 108.1 . . ?
C52 C50 H50 108.1 . . ?
C45 C50 H50 108.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C55 C53 C49 112.5(3) . . ?
C55 C53 C54 110.3(3) . . ?
C49 C53 C54 109.8(2) . . ?
C55 C53 H53 108.1 . . ?
C49 C53 H53 108.1 . . ?
C54 C53 H53 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C61 121.0(3) . . ?
C57 C56 N4 120.6(3) . . ?
C61 C56 N4 118.4(3) . . ?
C58 C57 C56 118.2(3) . . ?
C58 C57 C62 118.2(3) . . ?
C56 C57 C62 123.5(3) . . ?
C59 C58 C57 121.0(3) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C58 C59 C60 120.2(3) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C61 120.7(3) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C60 C61 C56 118.7(3) . . ?
C60 C61 C65 120.6(3) . . ?
C56 C61 C65 120.6(3) . . ?
C57 C62 C64 111.7(3) . . ?
C57 C62 C63 111.7(3) . . ?
C64 C62 C63 109.7(3) . . ?
C57 C62 H62 107.8 . . ?
C64 C62 H62 107.8 . . ?
C63 C62 H62 107.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 C65 C61 114.5(3) . . ?
C67 C65 C66 108.8(3) . . ?
C61 C65 C66 110.2(3) . . ?
C67 C65 H65 107.7 . . ?
C61 C65 H65 107.7 . . ?
C66 C65 H65 107.7 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N3 C69 C70 123.6(3) . . ?
N3 C69 C68 120.2(3) . . ?
C70 C69 C68 116.1(3) . . ?
C71 C70 C69 128.3(3) . . ?
C71 C70 H70 115.9 . . ?
C69 C70 H70 115.9 . . ?
N4 C71 C70 123.9(3) . . ?
N4 C71 C72 121.1(3) . . ?
C70 C71 C72 115.0(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si2 C73 H73A 109.5 . . ?
Si2 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
Si2 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si2 C74 H74A 109.5 . . ?
Si2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si2 C75 H75A 109.5 . . ?
Si2 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Si2 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C78 108.2(3) . . ?
C77 C76 P4 117.1(2) . . ?
C78 C76 P4 113.1(2) . . ?
C77 C76 H76 105.9 . . ?
C78 C76 H76 105.9 . . ?
P4 C76 H76 105.9 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C81 109.8(3) . . ?
C80 C79 P4 115.7(2) . . ?
C81 C79 P4 111.5(2) . . ?
C80 C79 H79 106.4 . . ?
C81 C79 H79 106.4 . . ?
P4 C79 H79 106.4 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O2 C82 C86 109.2(2) . . ?
O2 C82 C83 111.3(2) . . ?
C86 C82 C83 103.9(2) . . ?
O2 C82 P4 104.26(19) . . ?
C86 C82 P4 117.6(2) . . ?
C83 C82 P4 110.7(2) . . ?
C84 C83 C82 106.7(3) . . ?
C84 C83 H83A 110.4 . . ?
C82 C83 H83A 110.4 . . ?
C84 C83 H83B 110.4 . . ?
C82 C83 H83B 110.4 . . ?
H83A C83 H83B 108.6 . . ?
C85 C84 C83 105.6(3) . . ?
C85 C84 H84A 110.6 . . ?
C83 C84 H84A 110.6 . . ?
C85 C84 H84B 110.6 . . ?
C83 C84 H84B 110.6 . . ?
H84A C84 H84B 108.8 . . ?
C84 C85 C86 103.5(2) . . ?
C84 C85 H85A 111.1 . . ?
C86 C85 H85A 111.1 . . ?
C84 C85 H85B 111.1 . . ?
C86 C85 H85B 111.1 . . ?
H85A C85 H85B 109 . . ?
C85 C86 C82 103.0(2) . . ?
C85 C86 H86A 111.2 . . ?
C82 C86 H86A 111.2 . . ?
C85 C86 H86B 111.2 . . ?
C82 C86 H86B 111.2 . . ?
H86A C86 H86B 109.1 . . ?
C26 N1 C1 116.8(2) . . ?
C26 N1 Ti1 120.05(19) . . ?
C1 N1 Ti1 123.10(18) . . ?
C28 N2 C13 117.4(2) . . ?
C28 N2 Ti1 121.48(19) . . ?
C13 N2 Ti1 120.30(18) . . ?
C69 N3 C44 117.3(2) . . ?
C69 N3 Ti2 121.3(2) . . ?
C44 N3 Ti2 121.15(19) . . ?
C71 N4 C56 118.3(2) . . ?
C71 N4 Ti2 124.0(2) . . ?
C56 N4 Ti2 117.12(18) . . ?
C39 O1 Ti1 140.27(18) . . ?
C82 O2 Ti2 139.21(18) . . ?
P2 P1 Si1 108.72(5) . . ?
P2 P1 Ti1 93.35(4) . . ?
Si1 P1 Ti1 114.96(4) . . ?
C36 P2 C33 111.39(15) . . ?
C36 P2 C39 112.22(14) . . ?
C33 P2 C39 105.66(14) . . ?
C36 P2 P1 115.04(11) . . ?
C33 P2 P1 105.95(11) . . ?
C39 P2 P1 105.91(10) . . ?
P4 P3 Si2 108.09(5) . . ?
P4 P3 Ti2 93.85(4) . . ?
Si2 P3 Ti2 119.13(4) . . ?
C79 P4 C76 111.07(14) . . ?
C79 P4 C82 110.80(14) . . ?
C76 P4 C82 106.80(13) . . ?
C79 P4 P3 116.90(11) . . ?
C76 P4 P3 105.57(11) . . ?
C82 P4 P3 105.04(10) . . ?
C30 Si1 C32 107.76(18) . . ?
C30 Si1 C31 107.79(17) . . ?
C32 Si1 C31 105.96(16) . . ?
C30 Si1 P1 116.95(12) . . ?
C32 Si1 P1 114.53(13) . . ?
C31 Si1 P1 103.01(12) . . ?
C74 Si2 C75 106.52(17) . . ?
C74 Si2 C73 107.91(18) . . ?
C75 Si2 C73 105.84(15) . . ?
C74 Si2 P3 117.89(12) . . ?
C75 Si2 P3 114.88(12) . . ?
C73 Si2 P3 102.93(12) . . ?
O1 Ti1 N2 116.03(10) . . ?
O1 Ti1 N1 89.18(9) . . ?
N2 Ti1 N1 87.26(9) . . ?
O1 Ti1 Cl1 146.70(7) . . ?
N2 Ti1 Cl1 97.26(7) . . ?
N1 Ti1 Cl1 93.68(7) . . ?
O1 Ti1 P1 81.53(6) . . ?
N2 Ti1 P1 106.69(7) . . ?
N1 Ti1 P1 165.60(7) . . ?
Cl1 Ti1 P1 88.22(3) . . ?
O2 Ti2 N4 116.64(10) . . ?
O2 Ti2 N3 92.24(9) . . ?
N4 Ti2 N3 86.23(9) . . ?
O2 Ti2 Cl2 146.14(7) . . ?
N4 Ti2 Cl2 97.09(7) . . ?
N3 Ti2 Cl2 92.79(7) . . ?
O2 Ti2 P3 80.87(6) . . ?
N4 Ti2 P3 106.85(7) . . ?
N3 Ti2 P3 166.86(7) . . ?
Cl2 Ti2 P3 86.96(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.416(4) . ?
C1 C6 1.416(4) . ?
C1 N1 1.442(4) . ?
C2 C3 1.395(4) . ?
C2 C7 1.517(4) . ?
C3 C4 1.368(4) . ?
C3 H3 0.95 . ?
C4 C5 1.390(4) . ?
C4 H4 0.95 . ?
C5 C6 1.384(4) . ?
C5 H5 0.95 . ?
C6 C10 1.521(4) . ?
C7 C8 1.530(4) . ?
C7 C9 1.533(4) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.521(4) . ?
C10 C11 1.526(4) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.405(4) . ?
C13 C18 1.406(4) . ?
C13 N2 1.448(3) . ?
C14 C15 1.397(4) . ?
C14 C19 1.522(4) . ?
C15 C16 1.380(4) . ?
C15 H15 0.95 . ?
C16 C17 1.391(4) . ?
C16 H16 0.95 . ?
C17 C18 1.396(4) . ?
C17 H17 0.95 . ?
C18 C22 1.525(4) . ?
C19 C20 1.529(4) . ?
C19 C21 1.539(4) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.535(4) . ?
C22 C24 1.539(4) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.513(4) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N1 1.326(4) . ?
C26 C27 1.399(4) . ?
C27 C28 1.395(4) . ?
C27 H27 0.95 . ?
C28 N2 1.345(4) . ?
C28 C29 1.502(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 Si1 1.864(4) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 Si1 1.876(3) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 Si1 1.870(4) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C35 1.535(5) . ?
C33 C34 1.537(5) . ?
C33 P2 1.856(3) . ?
C33 H33 1 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 C37 1.534(4) . ?
C36 C38 1.540(4) . ?
C36 P2 1.846(3) . ?
C36 H36 1 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 O1 1.412(3) . ?
C39 C40 1.534(4) . ?
C39 C43 1.555(4) . ?
C39 P2 1.875(3) . ?
C40 C41 1.527(4) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.525(5) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C43 1.546(4) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 C49 1.410(4) . ?
C44 C45 1.412(4) . ?
C44 N3 1.438(4) . ?
C45 C46 1.389(4) . ?
C45 C50 1.530(4) . ?
C46 C47 1.384(4) . ?
C46 H46 0.95 . ?
C47 C48 1.377(4) . ?
C47 H47 0.95 . ?
C48 C49 1.394(4) . ?
C48 H48 0.95 . ?
C49 C53 1.533(4) . ?
C50 C51 1.525(4) . ?
C50 C52 1.527(4) . ?
C50 H50 1 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C55 1.522(4) . ?
C53 C54 1.544(4) . ?
C53 H53 1 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 C57 1.406(4) . ?
C56 C61 1.408(4) . ?
C56 N4 1.451(4) . ?
C57 C58 1.399(4) . ?
C57 C62 1.521(4) . ?
C58 C59 1.383(5) . ?
C58 H58 0.95 . ?
C59 C60 1.385(4) . ?
C59 H59 0.95 . ?
C60 C61 1.393(4) . ?
C60 H60 0.95 . ?
C61 C65 1.531(4) . ?
C62 C64 1.539(4) . ?
C62 C63 1.539(4) . ?
C62 H62 1 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 C67 1.529(4) . ?
C65 C66 1.543(4) . ?
C65 H65 1 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 C69 1.518(4) . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 N3 1.326(4) . ?
C69 C70 1.403(4) . ?
C70 C71 1.386(4) . ?
C70 H70 0.95 . ?
C71 N4 1.338(4) . ?
C71 C72 1.515(4) . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 Si2 1.879(3) . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 Si2 1.863(4) . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 Si2 1.871(3) . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 C77 1.529(4) . ?
C76 C78 1.538(4) . ?
C76 P4 1.849(3) . ?
C76 H76 1 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 C80 1.537(4) . ?
C79 C81 1.542(4) . ?
C79 P4 1.843(3) . ?
C79 H79 1 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C82 O2 1.410(4) . ?
C82 C86 1.532(4) . ?
C82 C83 1.555(4) . ?
C82 P4 1.880(3) . ?
C83 C84 1.530(4) . ?
C83 H83A 0.99 . ?
C83 H83B 0.99 . ?
C84 C85 1.518(5) . ?
C84 H84A 0.99 . ?
C84 H84B 0.99 . ?
C85 C86 1.531(4) . ?
C85 H85A 0.99 . ?
C85 H85B 0.99 . ?
C86 H86A 0.99 . ?
C86 H86B 0.99 . ?
Cl1 Ti1 2.3554(9) . ?
Cl2 Ti2 2.3394(9) . ?
N1 Ti1 2.162(2) . ?
N2 Ti1 2.081(2) . ?
N3 Ti2 2.163(2) . ?
N4 Ti2 2.083(2) . ?
O1 Ti1 1.867(2) . ?
O2 Ti2 1.873(2) . ?
P1 P2 2.1239(11) . ?
P1 Si1 2.2534(12) . ?
P1 Ti1 2.7166(9) . ?
P3 P4 2.1251(11) . ?
P3 Si2 2.2523(12) . ?
P3 Ti2 2.7463(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.0(4) . . . . ?
N1 C1 C2 C3 179.8(3) . . . . ?
C6 C1 C2 C7 -174.5(3) . . . . ?
N1 C1 C2 C7 4.3(4) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C7 C2 C3 C4 174.4(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C4 C5 C6 C10 176.3(3) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
N1 C1 C6 C5 -178.5(3) . . . . ?
C2 C1 C6 C10 -177.3(3) . . . . ?
N1 C1 C6 C10 3.9(4) . . . . ?
C3 C2 C7 C8 -68.3(3) . . . . ?
C1 C2 C7 C8 107.2(3) . . . . ?
C3 C2 C7 C9 54.0(4) . . . . ?
C1 C2 C7 C9 -130.6(3) . . . . ?
C5 C6 C10 C12 -100.8(4) . . . . ?
C1 C6 C10 C12 76.8(4) . . . . ?
C5 C6 C10 C11 22.9(4) . . . . ?
C1 C6 C10 C11 -159.5(3) . . . . ?
C18 C13 C14 C15 -0.6(4) . . . . ?
N2 C13 C14 C15 -179.7(3) . . . . ?
C18 C13 C14 C19 175.8(3) . . . . ?
N2 C13 C14 C19 -3.4(4) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C19 C14 C15 C16 -175.0(3) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C13 1.6(5) . . . . ?
C16 C17 C18 C22 178.2(3) . . . . ?
C14 C13 C18 C17 -0.9(4) . . . . ?
N2 C13 C18 C17 178.3(3) . . . . ?
C14 C13 C18 C22 -177.4(3) . . . . ?
N2 C13 C18 C22 1.8(4) . . . . ?
C15 C14 C19 C20 -67.9(4) . . . . ?
C13 C14 C19 C20 115.8(3) . . . . ?
C15 C14 C19 C21 53.2(4) . . . . ?
C13 C14 C19 C21 -123.1(3) . . . . ?
C17 C18 C22 C23 25.4(4) . . . . ?
C13 C18 C22 C23 -158.2(3) . . . . ?
C17 C18 C22 C24 -97.2(3) . . . . ?
C13 C18 C22 C24 79.3(4) . . . . ?
N1 C26 C27 C28 14.0(5) . . . . ?
C25 C26 C27 C28 -163.5(3) . . . . ?
C26 C27 C28 N2 -16.2(5) . . . . ?
C26 C27 C28 C29 164.1(3) . . . . ?
O1 C39 C40 C41 -82.4(3) . . . . ?
C43 C39 C40 C41 36.4(3) . . . . ?
P2 C39 C40 C41 160.8(2) . . . . ?
C39 C40 C41 C42 -45.1(3) . . . . ?
C40 C41 C42 C43 36.1(3) . . . . ?
C41 C42 C43 C39 -13.6(3) . . . . ?
O1 C39 C43 C42 102.8(3) . . . . ?
C40 C39 C43 C42 -14.0(3) . . . . ?
P2 C39 C43 C42 -142.2(2) . . . . ?
C49 C44 C45 C46 4.4(4) . . . . ?
N3 C44 C45 C46 -175.7(3) . . . . ?
C49 C44 C45 C50 -175.2(3) . . . . ?
N3 C44 C45 C50 4.7(4) . . . . ?
C44 C45 C46 C47 0.7(5) . . . . ?
C50 C45 C46 C47 -179.6(3) . . . . ?
C45 C46 C47 C48 -3.8(5) . . . . ?
C46 C47 C48 C49 1.7(5) . . . . ?
C47 C48 C49 C44 3.3(5) . . . . ?
C47 C48 C49 C53 -172.2(3) . . . . ?
C45 C44 C49 C48 -6.3(4) . . . . ?
N3 C44 C49 C48 173.7(3) . . . . ?
C45 C44 C49 C53 169.1(3) . . . . ?
N3 C44 C49 C53 -10.9(4) . . . . ?
C46 C45 C50 C51 -59.6(4) . . . . ?
C44 C45 C50 C51 120.0(3) . . . . ?
C46 C45 C50 C52 63.1(4) . . . . ?
C44 C45 C50 C52 -117.3(3) . . . . ?
C48 C49 C53 C55 -66.1(4) . . . . ?
C44 C49 C53 C55 118.6(3) . . . . ?
C48 C49 C53 C54 57.1(4) . . . . ?
C44 C49 C53 C54 -118.2(3) . . . . ?
C61 C56 C57 C58 2.6(5) . . . . ?
N4 C56 C57 C58 -175.9(3) . . . . ?
C61 C56 C57 C62 -174.6(3) . . . . ?
N4 C56 C57 C62 6.9(5) . . . . ?
C56 C57 C58 C59 -0.6(5) . . . . ?
C62 C57 C58 C59 176.8(3) . . . . ?
C57 C58 C59 C60 -1.8(5) . . . . ?
C58 C59 C60 C61 2.2(5) . . . . ?
C59 C60 C61 C56 -0.1(5) . . . . ?
C59 C60 C61 C65 -176.8(3) . . . . ?
C57 C56 C61 C60 -2.3(5) . . . . ?
N4 C56 C61 C60 176.3(3) . . . . ?
C57 C56 C61 C65 174.4(3) . . . . ?
N4 C56 C61 C65 -7.1(4) . . . . ?
C58 C57 C62 C64 67.3(4) . . . . ?
C56 C57 C62 C64 -115.5(3) . . . . ?
C58 C57 C62 C63 -56.1(4) . . . . ?
C56 C57 C62 C63 121.1(3) . . . . ?
C60 C61 C65 C67 -25.4(4) . . . . ?
C56 C61 C65 C67 157.9(3) . . . . ?
C60 C61 C65 C66 97.6(3) . . . . ?
C56 C61 C65 C66 -79.0(4) . . . . ?
N3 C69 C70 C71 -10.2(5) . . . . ?
C68 C69 C70 C71 167.6(3) . . . . ?
C69 C70 C71 N4 15.7(5) . . . . ?
C69 C70 C71 C72 -165.3(3) . . . . ?
O2 C82 C83 C84 -102.1(3) . . . . ?
C86 C82 C83 C84 15.3(3) . . . . ?
P4 C82 C83 C84 142.4(2) . . . . ?
C82 C83 C84 C85 10.6(4) . . . . ?
C83 C84 C85 C86 -32.5(3) . . . . ?
C84 C85 C86 C82 42.2(3) . . . . ?
O2 C82 C86 C85 83.8(3) . . . . ?
C83 C82 C86 C85 -35.1(3) . . . . ?
P4 C82 C86 C85 -157.7(2) . . . . ?
C27 C26 N1 C1 -161.9(3) . . . . ?
C25 C26 N1 C1 15.4(4) . . . . ?
C27 C26 N1 Ti1 19.9(4) . . . . ?
C25 C26 N1 Ti1 -162.8(2) . . . . ?
C2 C1 N1 C26 71.1(4) . . . . ?
C6 C1 N1 C26 -110.1(3) . . . . ?
C2 C1 N1 Ti1 -110.7(3) . . . . ?
C6 C1 N1 Ti1 68.1(3) . . . . ?
C27 C28 N2 C13 172.9(3) . . . . ?
C29 C28 N2 C13 -7.5(4) . . . . ?
C27 C28 N2 Ti1 -17.4(4) . . . . ?
C29 C28 N2 Ti1 162.3(2) . . . . ?
C14 C13 N2 C28 80.8(3) . . . . ?
C18 C13 N2 C28 -98.4(3) . . . . ?
C14 C13 N2 Ti1 -89.1(3) . . . . ?
C18 C13 N2 Ti1 91.8(3) . . . . ?
C70 C69 N3 C44 163.7(3) . . . . ?
C68 C69 N3 C44 -14.0(4) . . . . ?
C70 C69 N3 Ti2 -21.9(4) . . . . ?
C68 C69 N3 Ti2 160.4(2) . . . . ?
C49 C44 N3 C69 97.7(3) . . . . ?
C45 C44 N3 C69 -82.3(4) . . . . ?
C49 C44 N3 Ti2 -76.7(3) . . . . ?
C45 C44 N3 Ti2 103.3(3) . . . . ?
C70 C71 N4 C56 -174.9(3) . . . . ?
C72 C71 N4 C56 6.2(4) . . . . ?
C70 C71 N4 Ti2 13.6(4) . . . . ?
C72 C71 N4 Ti2 -165.4(2) . . . . ?
C57 C56 N4 C71 -80.6(4) . . . . ?
C61 C56 N4 C71 100.8(3) . . . . ?
C57 C56 N4 Ti2 91.6(3) . . . . ?
C61 C56 N4 Ti2 -87.0(3) . . . . ?
C40 C39 O1 Ti1 -173.6(2) . . . . ?
C43 C39 O1 Ti1 72.5(3) . . . . ?
P2 C39 O1 Ti1 -47.8(3) . . . . ?
C86 C82 O2 Ti2 177.6(2) . . . . ?
C83 C82 O2 Ti2 -68.3(3) . . . . ?
P4 C82 O2 Ti2 51.1(3) . . . . ?
C37 C36 P2 C33 52.6(3) . . . . ?
C38 C36 P2 C33 -75.1(3) . . . . ?
C37 C36 P2 C39 170.9(2) . . . . ?
C38 C36 P2 C39 43.1(3) . . . . ?
C37 C36 P2 P1 -67.9(2) . . . . ?
C38 C36 P2 P1 164.3(2) . . . . ?
C35 C33 P2 C36 43.8(3) . . . . ?
C34 C33 P2 C36 -83.9(3) . . . . ?
C35 C33 P2 C39 -78.4(3) . . . . ?
C34 C33 P2 C39 154.0(2) . . . . ?
C35 C33 P2 P1 169.5(2) . . . . ?
C34 C33 P2 P1 41.9(3) . . . . ?
O1 C39 P2 C36 164.38(19) . . . . ?
C40 C39 P2 C36 -76.0(3) . . . . ?
C43 C39 P2 C36 44.4(3) . . . . ?
O1 C39 P2 C33 -74.0(2) . . . . ?
C40 C39 P2 C33 45.6(3) . . . . ?
C43 C39 P2 C33 166.0(2) . . . . ?
O1 C39 P2 P1 38.1(2) . . . . ?
C40 C39 P2 P1 157.7(2) . . . . ?
C43 C39 P2 P1 -81.9(2) . . . . ?
C80 C79 P4 C76 74.4(3) . . . . ?
C81 C79 P4 C76 -52.0(3) . . . . ?
C80 C79 P4 C82 -44.1(3) . . . . ?
C81 C79 P4 C82 -170.6(2) . . . . ?
C80 C79 P4 P3 -164.4(2) . . . . ?
C81 C79 P4 P3 69.2(2) . . . . ?
C77 C76 P4 C79 -48.4(3) . . . . ?
C78 C76 P4 C79 78.5(3) . . . . ?
C77 C76 P4 C82 72.5(3) . . . . ?
C78 C76 P4 C82 -160.6(2) . . . . ?
C77 C76 P4 P3 -176.0(2) . . . . ?
C78 C76 P4 P3 -49.1(2) . . . . ?
O2 C82 P4 C79 -165.71(18) . . . . ?
C86 C82 P4 C79 73.2(3) . . . . ?
C83 C82 P4 C79 -45.9(3) . . . . ?
O2 C82 P4 C76 73.2(2) . . . . ?
C86 C82 P4 C76 -47.9(3) . . . . ?
C83 C82 P4 C76 -167.0(2) . . . . ?
O2 C82 P4 P3 -38.6(2) . . . . ?
C86 C82 P4 P3 -159.7(2) . . . . ?
C83 C82 P4 P3 81.2(2) . . . . ?
C39 O1 Ti1 N2 131.0(3) . . . . ?
C39 O1 Ti1 N1 -142.5(3) . . . . ?
C39 O1 Ti1 Cl1 -47.0(3) . . . . ?
C39 O1 Ti1 P1 26.5(3) . . . . ?
C82 O2 Ti2 N4 -133.9(3) . . . . ?
C82 O2 Ti2 N3 139.2(3) . . . . ?
C82 O2 Ti2 Cl2 40.8(3) . . . . ?
C82 O2 Ti2 P3 -29.5(3) . . . . ?
