#------------------------------------------------------------------------------
#$Date: 2022-08-03 01:58:42 +0300 (Wed, 03 Aug 2022) $
#$Revision: 277050 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710887.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_7710887
loop_
_publ_author_name
'Koneczny, Marvin'
'Erol, Arife Büsra'
'Mauduit, Marc'
'Eisen, Moris S.'
'Tamm, Matthias'
_publ_section_title
;
 Titanium complexes with unsymmetrically substituted imidazolin-2-iminato
 ligands.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11448
_journal_page_last               11456
_journal_paper_doi               10.1039/d2dt01740g
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C50 H68 Cl2 N6 Ti, C H2 Cl2'
_chemical_formula_sum            'C51 H70 Cl4 N6 Ti'
_chemical_formula_weight         956.83
_chemical_properties_physical
'Sample sufferred radiation damage upon longer exposition to the X-ray beam'
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-25 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.512(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9882(3)
_cell_length_b                   18.0462(2)
_cell_length_c                   18.3671(3)
_cell_measurement_reflns_used    63042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.4850
_cell_measurement_theta_min      2.9060
_cell_volume                     5038.71(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a(Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.21a(Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a(Rigaku OD, 2018)'
_computing_publication_material
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
_computing_structure_refinement
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_solution
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            122767
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.812
_diffrn_reflns_theta_min         2.907
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       needle
_exptl_crystal_F_000             2032
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/n-hexane'
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.813
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         10633
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.411
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0561
_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)+(0.0905P)²+4.5090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9560
_reflns_number_total             10633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01740g2.cif
_cod_data_source_block           mk24mk2
_cod_original_cell_volume        5038.71(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710887
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.594
_oxdiff_exptl_absorpt_empirical_full_max 1.632
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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 0.72787(2) 0.33256(2) 0.23590(2) 0.02450(12) Uani 1 1 d . . . . .
Cl1 Cl 0.79568(4) 0.23312(3) 0.21134(4) 0.03737(15) Uani 1 1 d . . . . .
Cl2 Cl 0.59952(4) 0.34853(3) 0.11804(3) 0.03457(14) Uani 1 1 d . . . . .
N1 N 0.69878(12) 0.30740(11) 0.31558(11) 0.0274(4) Uani 1 1 d . . . . .
N2 N 0.75211(12) 0.23844(10) 0.43928(11) 0.0264(4) Uani 1 1 d . . . . .
N3 N 0.61295(12) 0.27136(11) 0.38528(12) 0.0277(4) Uani 1 1 d . . . . .
N4 N 0.79952(12) 0.41162(10) 0.25430(12) 0.0276(4) Uani 1 1 d . . . . .
N5 N 0.79843(12) 0.54365(11) 0.25327(12) 0.0297(4) Uani 1 1 d . . . . .
N6 N 0.91747(12) 0.49062(11) 0.25895(12) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.68816(14) 0.27597(12) 0.37453(13) 0.0255(4) Uani 1 1 d . . . . .
C2 C 0.71697(16) 0.21098(14) 0.48944(14) 0.0317(5) Uani 1 1 d . . . . .
H2 H 0.747441 0.183279 0.538052 0.038 Uiso 1 1 calc R U . . .
C3 C 0.63209(16) 0.23100(13) 0.45619(14) 0.0321(5) Uani 1 1 d . . . . .
H3 H 0.591644 0.219641 0.477310 0.038 Uiso 1 1 calc R U . . .
C4 C 0.84039(14) 0.22472(13) 0.45024(14) 0.0282(4) Uani 1 1 d . . . . .
C5 C 0.86210(17) 0.15239(14) 0.43709(16) 0.0352(5) Uani 1 1 d . . . . .
C6 C 0.94771(18) 0.14066(15) 0.44773(19) 0.0420(6) Uani 1 1 d . . . . .
H6 H 0.964907 0.092493 0.439568 0.050 Uiso 1 1 calc R U . . .
C7 C 1.00770(17) 0.19769(15) 0.46986(18) 0.0412(6) Uani 1 1 d . . . . .
H7 H 1.065255 0.188768 0.475475 0.049 Uiso 1 1 calc R U . . .
C8 C 0.98484(15) 0.26806(14) 0.48401(15) 0.0335(5) Uani 1 1 d . . . . .
H8 H 1.027428 0.306563 0.500246 0.040 Uiso 1 1 calc R U . . .
C9 C 0.90045(14) 0.28336(12) 0.47485(13) 0.0273(4) Uani 1 1 d . . . . .
C10 C 0.79518(18) 0.08934(15) 0.41098(19) 0.0427(6) Uani 1 1 d . . . . .
H10 H 0.756994 0.098194 0.438679 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7359(3) 0.0917(2) 0.3216(2) 0.0643(9) Uani 1 1 d . . . . .
H11A H 0.770384 0.082375 0.291669 0.096 Uiso 1 1 calc R U . . .
H11B H 0.708249 0.140622 0.306904 0.096 Uiso 1 1 calc R U . . .
H11C H 0.690341 0.053630 0.307664 0.096 Uiso 1 1 calc R U . . .
C12 C 0.8364(3) 0.01305(18) 0.4384(2) 0.0642(9) Uani 1 1 d . . . . .
H12A H 0.789993 -0.023455 0.428540 0.096 Uiso 1 1 calc R U . . .
H12B H 0.876868 0.014399 0.496632 0.096 Uiso 1 1 calc R U . . .
H12C H 0.868767 -0.000823 0.407712 0.096 Uiso 1 1 calc R U . . .
C13 C 0.87539(15) 0.35861(12) 0.49590(14) 0.0278(4) Uani 1 1 d . . . . .
H13 H 0.816032 0.371822 0.451850 0.033 Uiso 1 1 calc R U . . .
C14 C 0.93877(16) 0.42088(13) 0.50098(16) 0.0342(5) Uani 1 1 d . . . . .
H14A H 0.917411 0.467936 0.512076 0.051 Uiso 1 1 calc R U . . .
H14B H 0.942204 0.424399 0.449231 0.051 Uiso 1 1 calc R U . . .
H14C H 0.997298 0.410183 0.544898 0.051 Uiso 1 1 calc R U . . .
C15 C 0.86779(19) 0.35389(15) 0.57554(16) 0.0385(6) Uani 1 1 d . . . . .
H15A H 0.925108 0.340775 0.619949 0.058 Uiso 1 1 calc R U . . .
H15B H 0.824482 0.315924 0.570706 0.058 Uiso 1 1 calc R U . . .
H15C H 0.848911 0.401946 0.587061 0.058 Uiso 1 1 calc R U . . .
C16 C 0.52411(14) 0.29906(13) 0.32737(14) 0.0290(5) Uani 1 1 d . . . . .
C17 C 0.49398(15) 0.26093(14) 0.24509(15) 0.0324(5) Uani 1 1 d . . . . .
H17A H 0.493066 0.206588 0.252030 0.039 Uiso 1 1 calc R U . . .
H17B H 0.535782 0.272141 0.222501 0.039 Uiso 1 1 calc R U . . .
C18 C 0.40152(16) 0.28807(18) 0.18595(18) 0.0436(6) Uani 1 1 d . . . . .
H18 H 0.382248 0.263247 0.132009 0.052 Uiso 1 1 calc R U . . .
C19 C 0.33668(17) 0.26928(17) 0.2210(2) 0.0465(7) Uani 1 1 d . . . . .
H19A H 0.276675 0.285698 0.182884 0.056 Uiso 1 1 calc R U . . .
H19B H 0.335351 0.215050 0.228533 0.056 Uiso 1 1 calc R U . . .
C20 C 0.36624(17) 0.30845(16) 0.3025(2) 0.0435(6) Uani 1 1 d . . . . .
H20 H 0.324177 0.296519 0.325281 0.052 Uiso 1 1 calc R U . . .
C21 C 0.45905(16) 0.28098(15) 0.36209(17) 0.0354(5) Uani 1 1 d . . . . .
H21A H 0.478151 0.305483 0.415539 0.042 Uiso 1 1 calc R U . . .
H21B H 0.457765 0.226826 0.370082 0.042 Uiso 1 1 calc R U . . .
C22 C 0.52618(16) 0.38334(14) 0.31762(18) 0.0364(5) Uani 1 1 d . . . . .
H22A H 0.568922 0.396323 0.296652 0.044 Uiso 1 1 calc R U . . .
H22B H 0.544923 0.407733 0.371073 0.044 Uiso 1 1 calc R U . . .
C23 C 0.40438(18) 0.37207(19) 0.1758(2) 0.0519(8) Uani 1 1 d . . . . .
H23A H 0.445854 0.384111 0.153043 0.062 Uiso 1 1 calc R U . . .
H23B H 0.345307 0.390148 0.137241 0.062 Uiso 1 1 calc R U . . .
C24 C 0.43376(18) 0.41049(16) 0.2579(2) 0.0485(7) Uani 1 1 d . . . . .
H24 H 0.435210 0.465291 0.250539 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3689(2) 0.39239(17) 0.2926(2) 0.0538(8) Uani 1 1 d . . . . .
H25A H 0.387906 0.416953 0.346025 0.065 Uiso 1 1 calc R U . . .
H25B H 0.309582 0.410868 0.255402 0.065 Uiso 1 1 calc R U . . .
C26 C 0.83600(14) 0.47538(12) 0.25573(13) 0.0263(4) Uani 1 1 d . . . . .
C27 C 0.85456(16) 0.59949(14) 0.25375(17) 0.0367(5) Uani 1 1 d . . . . .
H27 H 0.843571 0.651244 0.251909 0.044 Uiso 1 1 calc R U . . .
C28 C 0.92729(16) 0.56716(14) 0.25728(16) 0.0352(5) Uani 1 1 d . . . . .
H28 H 0.977037 0.592190 0.258447 0.042 Uiso 1 1 calc R U . . .
C29 C 0.70671(14) 0.55331(12) 0.23180(15) 0.0291(5) Uani 1 1 d . . . . .
C30 C 0.64926(15) 0.56532(12) 0.14967(15) 0.0306(5) Uani 1 1 d . . . . .
C31 C 0.55987(16) 0.57365(13) 0.12950(15) 0.0330(5) Uani 1 1 d . . . . .
H31 H 0.518694 0.582630 0.074603 0.040 Uiso 1 1 calc R U . . .
C32 C 0.53116(15) 0.56889(13) 0.18901(16) 0.0343(5) Uani 1 1 d . . . . .
H32 H 0.470138 0.573252 0.174134 0.041 Uiso 1 1 calc R U . . .
C33 C 0.58993(15) 0.55785(13) 0.26995(16) 0.0325(5) Uani 1 1 d . . . . .
H33 H 0.568821 0.555578 0.309866 0.039 Uiso 1 1 calc R U . . .
C34 C 0.67960(15) 0.55006(13) 0.29340(15) 0.0305(5) Uani 1 1 d . . . . .
C35 C 0.68080(17) 0.57084(14) 0.08465(15) 0.0355(5) Uani 1 1 d . . . . .
H35 H 0.743828 0.555007 0.109442 0.043 Uiso 1 1 calc R U . . .
C36 C 0.62899(19) 0.51960(15) 0.01222(16) 0.0410(6) Uani 1 1 d . . . . .
H36A H 0.630851 0.468812 0.031807 0.061 Uiso 1 1 calc R U . . .
H36B H 0.655271 0.520956 -0.025626 0.061 Uiso 1 1 calc R U . . .
H36C H 0.567738 0.536322 -0.015776 0.061 Uiso 1 1 calc R U . . .
C37 C 0.6762(2) 0.65082(16) 0.05558(19) 0.0473(7) Uani 1 1 d . . . . .
H37A H 0.614784 0.667242 0.029474 0.071 Uiso 1 1 calc R U . . .
H37B H 0.700696 0.653639 0.016396 0.071 Uiso 1 1 calc R U . . .
H37C H 0.710265 0.682855 0.102231 0.071 Uiso 1 1 calc R U . . .
C38 C 0.74769(16) 0.54205(15) 0.38209(15) 0.0354(5) Uani 1 1 d . . . . .
H38 H 0.796244 0.509991 0.383240 0.042 Uiso 1 1 calc R U . . .
C39 C 0.71236(18) 0.50601(16) 0.43653(16) 0.0405(6) Uani 1 1 d . . . . .
H39A H 0.665771 0.537075 0.437980 0.061 Uiso 1 1 calc R U . . .
H39B H 0.760129 0.500737 0.491703 0.061 Uiso 1 1 calc R U . . .
H39C H 0.688448 0.457008 0.414927 0.061 Uiso 1 1 calc R U . . .
C40 C 0.78736(19) 0.61766(17) 0.41697(18) 0.0473(7) Uani 1 1 d . . . . .
H40A H 0.810368 0.640646 0.382041 0.071 Uiso 1 1 calc R U . . .
H40B H 0.835260 0.611213 0.471886 0.071 Uiso 1 1 calc R U . . .
H40C H 0.741845 0.649538 0.419315 0.071 Uiso 1 1 calc R U . . .
C41 C 0.98117(15) 0.43415(14) 0.25879(15) 0.0308(5) Uani 1 1 d . . . . .
C42 C 0.93788(17) 0.38679(15) 0.18141(16) 0.0373(6) Uani 1 1 d . . . . .
H42A H 0.919530 0.418709 0.132710 0.045 Uiso 1 1 calc R U . . .
H42B H 0.884931 0.361948 0.179283 0.045 Uiso 1 1 calc R U . . .
C43 C 1.0042(2) 0.32847(18) 0.1821(2) 0.0517(8) Uani 1 1 d . . . . .
H43 H 0.976222 0.296747 0.132393 0.062 Uiso 1 1 calc R U . . .
C44 C 1.0853(2) 0.3675(2) 0.1837(2) 0.0584(9) Uani 1 1 d . . . . .
H44A H 1.127732 0.330157 0.183131 0.070 Uiso 1 1 calc R U . . .
H44B H 1.067520 0.399225 0.134940 0.070 Uiso 1 1 calc R U . . .
C45 C 1.12837(19) 0.41487(19) 0.2608(2) 0.0512(8) Uani 1 1 d . . . . .
H45 H 1.180764 0.440692 0.261428 0.061 Uiso 1 1 calc R U . . .
C46 C 1.06199(17) 0.47299(16) 0.25966(18) 0.0415(6) Uani 1 1 d . . . . .
H46A H 1.043755 0.504653 0.210784 0.050 Uiso 1 1 calc R U . . .
H46B H 1.089661 0.505022 0.308366 0.050 Uiso 1 1 calc R U . . .
C47 C 1.01100(16) 0.38588(15) 0.33488(16) 0.0375(5) Uani 1 1 d . . . . .
H47A H 0.959454 0.360959 0.335624 0.045 Uiso 1 1 calc R U . . .
H47B H 1.038852 0.417260 0.384102 0.045 Uiso 1 1 calc R U . . .
C48 C 1.0326(2) 0.28012(17) 0.2585(2) 0.0574(9) Uani 1 1 d . . . . .
H48A H 0.980521 0.255034 0.257878 0.069 Uiso 1 1 calc R U . . .
H48B H 1.074129 0.241558 0.258585 0.069 Uiso 1 1 calc R U . . .
C49 C 1.15767(19) 0.3674(2) 0.3368(2) 0.0598(9) Uani 1 1 d . . . . .
H49A H 1.185275 0.399004 0.385877 0.072 Uiso 1 1 calc R U . . .
H49B H 1.201592 0.330568 0.338455 0.072 Uiso 1 1 calc R U . . .
C50 C 1.0769(2) 0.32766(19) 0.3353(2) 0.0527(8) Uani 1 1 d . . . . .
H50 H 1.095480 0.295542 0.384591 0.063 Uiso 1 1 calc R U . . .
Cl3 Cl 0.63455(14) 0.42897(9) 0.56917(10) 0.1238(6) Uani 1 1 d . . . . .
Cl4 Cl 0.47387(10) 0.36215(10) 0.56367(8) 0.1106(4) Uani 1 1 d . U . . .
C99 C 0.5891(3) 0.3610(2) 0.6059(2) 0.0786(12) Uani 1 1 d . . . . .
H99A H 0.613256 0.366908 0.665598 0.094 Uiso 1 1 calc R U . . .
H99B H 0.607911 0.311917 0.595408 0.094 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -5 11 0.0397
-9 -2 -2 0.0242
8 7 -7 0.0402
1 -12 -1 0.0441
-3 11 4 0.0638
6 -2 6 0.0372
7 -8 1 0.0354
4 4 -11 0.0390
-10 1 1 0.0123
11 1 -7 0.0383
10 1 0 0.0362
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 N4 116.99(9) . . ?
N1 Ti1 Cl1 107.96(7) . . ?
N4 Ti1 Cl1 107.48(6) . . ?
N1 Ti1 Cl2 107.90(6) . . ?
N4 Ti1 Cl2 110.66(7) . . ?
Cl1 Ti1 Cl2 105.19(3) . . ?
C1 N1 Ti1 167.13(17) . . ?
C1 N2 C2 109.87(18) . . ?
C1 N2 C4 125.06(18) . . ?
C2 N2 C4 124.90(19) . . ?
C1 N3 C3 108.64(19) . . ?
C1 N3 C16 125.77(18) . . ?
C3 N3 C16 125.40(18) . . ?
C26 N4 Ti1 167.65(18) . . ?
C26 N5 C27 110.04(19) . . ?
C26 N5 C29 123.14(18) . . ?
C27 N5 C29 124.9(2) . . ?
C26 N6 C28 108.83(19) . . ?
C26 N6 C41 125.27(19) . . ?
C28 N6 C41 125.78(19) . . ?
N1 C1 N2 125.61(19) . . ?
N1 C1 N3 128.7(2) . . ?
N2 C1 N3 105.69(18) . . ?
C3 C2 N2 107.1(2) . . ?
C3 C2 H2 126.4 . . ?
N2 C2 H2 126.4 . . ?
C2 C3 N3 108.7(2) . . ?
C2 C3 H3 125.7 . . ?
N3 C3 H3 125.7 . . ?
C9 C4 C5 123.3(2) . . ?
C9 C4 N2 118.6(2) . . ?
C5 C4 N2 118.1(2) . . ?
C6 C5 C4 117.0(2) . . ?
C6 C5 C10 121.0(2) . . ?
C4 C5 C10 122.0(2) . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.5(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 121.2(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 116.9(2) . . ?
C8 C9 C13 122.3(2) . . ?
C4 C9 C13 120.7(2) . . ?
C11 C10 C12 111.9(3) . . ?
C11 C10 C5 111.5(2) . . ?
C12 C10 C5 113.7(2) . . ?
C11 C10 H10 106.4 . . ?
C12 C10 H10 106.4 . . ?
C5 C10 H10 106.4 . . ?
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 . . ?
C9 C13 C15 110.24(19) . . ?
C9 C13 C14 113.66(19) . . ?
C15 C13 C14 109.91(19) . . ?
C9 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
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 . . ?
N3 C16 C17 109.90(18) . . ?
N3 C16 C22 110.29(19) . . ?
C17 C16 C22 110.3(2) . . ?
N3 C16 C21 108.60(19) . . ?
C17 C16 C21 109.25(19) . . ?
C22 C16 C21 108.49(19) . . ?
C16 C17 C18 109.9(2) . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C23 C18 C17 108.9(2) . . ?
C23 C18 C19 109.7(2) . . ?
C17 C18 C19 109.3(2) . . ?
C23 C18 H18 109.7 . . ?
C17 C18 H18 109.7 . . ?
C19 C18 H18 109.7 . . ?
C20 C19 C18 108.9(2) . . ?
C20 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 C25 111.0(3) . . ?
C19 C20 C21 109.4(2) . . ?
C25 C20 C21 109.1(2) . . ?
C19 C20 H20 109.1 . . ?
C25 C20 H20 109.1 . . ?
C21 C20 H20 109.1 . . ?
C16 C21 C20 109.4(2) . . ?
C16 C21 H21A 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C16 C21 H21B 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C16 C22 C24 109.2(2) . . ?
C16 C22 H22A 109.8 . . ?
C24 C22 H22A 109.8 . . ?
C16 C22 H22B 109.8 . . ?
C24 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C18 110.0(2) . . ?
C24 C23 H23A 109.7 . . ?
C18 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C18 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 C25 109.6(3) . . ?
C23 C24 C22 109.8(2) . . ?
C25 C24 C22 109.2(3) . . ?
C23 C24 H24 109.4 . . ?
C25 C24 H24 109.4 . . ?
C22 C24 H24 109.4 . . ?
C20 C25 C24 109.0(2) . . ?
C20 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C20 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
N4 C26 N5 125.44(19) . . ?
N4 C26 N6 129.3(2) . . ?
N5 C26 N6 105.24(18) . . ?
C28 C27 N5 107.5(2) . . ?
C28 C27 H27 126.3 . . ?
N5 C27 H27 126.3 . . ?
C27 C28 N6 108.4(2) . . ?
C27 C28 H28 125.8 . . ?
N6 C28 H28 125.8 . . ?
C30 C29 C34 123.7(2) . . ?
C30 C29 N5 117.6(2) . . ?
C34 C29 N5 118.7(2) . . ?
C29 C30 C31 117.0(2) . . ?
C29 C30 C35 122.5(2) . . ?
C31 C30 C35 120.5(2) . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 121.1(2) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C34 120.7(2) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 117.1(2) . . ?
C33 C34 C38 122.9(2) . . ?
C29 C34 C38 120.0(2) . . ?
C30 C35 C37 110.9(2) . . ?
C30 C35 C36 112.1(2) . . ?
C37 C35 C36 110.2(2) . . ?
C30 C35 H35 107.8 . . ?
C37 C35 H35 107.8 . . ?
C36 C35 H35 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C34 114.1(2) . . ?
C39 C38 C40 109.6(2) . . ?
C34 C38 C40 110.2(2) . . ?
C39 C38 H38 107.6 . . ?
C34 C38 H38 107.6 . . ?
C40 C38 H38 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C41 C47 109.46(18) . . ?
N6 C41 C46 109.6(2) . . ?
C47 C41 C46 108.7(2) . . ?
N6 C41 C42 109.56(19) . . ?
C47 C41 C42 110.8(2) . . ?
C46 C41 C42 108.69(19) . . ?
C41 C42 C43 109.1(2) . . ?
C41 C42 H42A 109.9 . . ?
C43 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
C43 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C48 C43 C44 109.2(3) . . ?
C48 C43 C42 109.1(2) . . ?
C44 C43 C42 109.5(3) . . ?
C48 C43 H43 109.7 . . ?
C44 C43 H43 109.7 . . ?
C42 C43 H43 109.7 . . ?
C45 C44 C43 109.1(2) . . ?
C45 C44 H44A 109.9 . . ?
C43 C44 H44A 109.9 . . ?
C45 C44 H44B 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C49 C45 C44 111.1(3) . . ?
C49 C45 C46 109.6(2) . . ?
C44 C45 C46 108.9(3) . . ?
C49 C45 H45 109.1 . . ?
C44 C45 H45 109.1 . . ?
C46 C45 H45 109.1 . . ?
C45 C46 C41 109.7(2) . . ?
C45 C46 H46A 109.7 . . ?
C41 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C41 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C41 C47 C50 109.8(2) . . ?
C41 C47 H47A 109.7 . . ?
C50 C47 H47A 109.7 . . ?
C41 C47 H47B 109.7 . . ?
C50 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C50 C48 C43 110.4(3) . . ?
C50 C48 H48A 109.6 . . ?
C43 C48 H48A 109.6 . . ?
C50 C48 H48B 109.6 . . ?
C43 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C45 C49 C50 108.8(3) . . ?
C45 C49 H49A 109.9 . . ?
C50 C49 H49A 109.9 . . ?
C45 C49 H49B 109.9 . . ?
C50 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
C48 C50 C47 108.8(2) . . ?
C48 C50 C49 110.2(3) . . ?
C47 C50 C49 108.9(3) . . ?
C48 C50 H50 109.7 . . ?
C47 C50 H50 109.7 . . ?
C49 C50 H50 109.7 . . ?
Cl3 C99 Cl4 114.9(2) . . ?
Cl3 C99 H99A 108.5 . . ?
Cl4 C99 H99A 108.5 . . ?
Cl3 C99 H99B 108.5 . . ?
Cl4 C99 H99B 108.5 . . ?
H99A C99 H99B 107.5 . . ?
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 N1 1.7995(19) . ?
Ti1 N4 1.8068(19) . ?
Ti1 Cl1 2.2835(7) . ?
Ti1 Cl2 2.3042(7) . ?
N1 C1 1.304(3) . ?
N2 C1 1.378(3) . ?
N2 C2 1.393(3) . ?
N2 C4 1.443(3) . ?
N3 C1 1.380(3) . ?
N3 C3 1.398(3) . ?
N3 C16 1.492(3) . ?
N4 C26 1.302(3) . ?
N5 C26 1.379(3) . ?
N5 C27 1.385(3) . ?
N5 C29 1.437(3) . ?
N6 C26 1.386(3) . ?
N6 C28 1.393(3) . ?
N6 C41 1.488(3) . ?
C2 C3 1.340(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.398(3) . ?
C4 C5 1.406(3) . ?
C5 C6 1.394(4) . ?
C5 C10 1.526(4) . ?
C6 C7 1.376(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.524(3) . ?
C10 C11 1.495(5) . ?
C10 C12 1.525(4) . ?
C10 H10 1.0000 . ?
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 1.527(3) . ?
C13 C14 1.530(3) . ?
C13 H13 1.0000 . ?
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 C17 1.526(3) . ?
C16 C22 1.534(3) . ?
C16 C21 1.537(3) . ?
C17 C18 1.537(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.531(5) . ?
C18 C19 1.542(4) . ?
C18 H18 1.0000 . ?
C19 C20 1.522(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.529(4) . ?
C20 C21 1.546(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.540(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.528(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.534(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 C28 1.342(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.400(3) . ?
C29 C34 1.400(3) . ?
C30 C31 1.401(3) . ?
C30 C35 1.515(3) . ?
C31 C32 1.384(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(3) . ?
C33 H33 0.9500 . ?
C34 C38 1.527(3) . ?
C35 C37 1.529(4) . ?
C35 C36 1.534(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.523(4) . ?
C38 C40 1.530(4) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C47 1.529(4) . ?
C41 C46 1.535(3) . ?
C41 C42 1.536(3) . ?
C42 C43 1.538(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.535(5) . ?
C43 C44 1.535(4) . ?
C43 H43 1.0000 . ?
C44 C45 1.532(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C49 1.519(5) . ?
C45 C46 1.533(4) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C50 1.533(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C50 1.532(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.538(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50 1.0000 . ?
Cl3 C99 1.738(5) . ?
Cl4 C99 1.754(5) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
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
N4 Ti1 N1 C1 -112.9(8) . . . . ?
Cl1 Ti1 N1 C1 8.4(8) . . . . ?
Cl2 Ti1 N1 C1 121.6(8) . . . . ?
N1 Ti1 N4 C26 -109.7(8) . . . . ?
Cl1 Ti1 N4 C26 128.7(8) . . . . ?
Cl2 Ti1 N4 C26 14.4(8) . . . . ?
Ti1 N1 C1 N2 40.0(9) . . . . ?
Ti1 N1 C1 N3 -138.6(7) . . . . ?
C2 N2 C1 N1 -178.8(2) . . . . ?
C4 N2 C1 N1 -3.2(3) . . . . ?
C2 N2 C1 N3 0.0(2) . . . . ?
C4 N2 C1 N3 175.62(19) . . . . ?
C3 N3 C1 N1 178.6(2) . . . . ?
C16 N3 C1 N1 3.5(4) . . . . ?
C3 N3 C1 N2 -0.2(2) . . . . ?
C16 N3 C1 N2 -175.3(2) . . . . ?
C1 N2 C2 C3 0.2(3) . . . . ?
C4 N2 C2 C3 -175.5(2) . . . . ?
N2 C2 C3 N3 -0.3(3) . . . . ?
C1 N3 C3 C2 0.3(3) . . . . ?
C16 N3 C3 C2 175.4(2) . . . . ?
C1 N2 C4 C9 74.9(3) . . . . ?
C2 N2 C4 C9 -110.1(3) . . . . ?
C1 N2 C4 C5 -106.3(3) . . . . ?
C2 N2 C4 C5 68.6(3) . . . . ?
C9 C4 C5 C6 -1.6(4) . . . . ?
N2 C4 C5 C6 179.7(2) . . . . ?
C9 C4 C5 C10 179.4(2) . . . . ?
N2 C4 C5 C10 0.7(4) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C10 C5 C6 C7 178.8(3) . . . . ?
C5 C6 C7 C8 1.5(5) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C7 C8 C9 C4 -0.5(4) . . . . ?
C7 C8 C9 C13 175.4(2) . . . . ?
C5 C4 C9 C8 1.9(4) . . . . ?
N2 C4 C9 C8 -179.4(2) . . . . ?
C5 C4 C9 C13 -174.1(2) . . . . ?
N2 C4 C9 C13 4.6(3) . . . . ?
C6 C5 C10 C11 -98.6(3) . . . . ?
C4 C5 C10 C11 80.4(3) . . . . ?
C6 C5 C10 C12 29.1(4) . . . . ?
C4 C5 C10 C12 -152.0(3) . . . . ?
C8 C9 C13 C15 -105.4(3) . . . . ?
C4 C9 C13 C15 70.4(3) . . . . ?
C8 C9 C13 C14 18.5(3) . . . . ?
C4 C9 C13 C14 -165.7(2) . . . . ?
C1 N3 C16 C17 59.2(3) . . . . ?
C3 N3 C16 C17 -115.2(2) . . . . ?
C1 N3 C16 C22 -62.6(3) . . . . ?
C3 N3 C16 C22 123.0(2) . . . . ?
C1 N3 C16 C21 178.6(2) . . . . ?
C3 N3 C16 C21 4.3(3) . . . . ?
N3 C16 C17 C18 178.67(19) . . . . ?
C22 C16 C17 C18 -59.5(2) . . . . ?
C21 C16 C17 C18 59.6(3) . . . . ?
C16 C17 C18 C23 59.6(3) . . . . ?
C16 C17 C18 C19 -60.2(3) . . . . ?
C23 C18 C19 C20 -58.7(3) . . . . ?
C17 C18 C19 C20 60.6(3) . . . . ?
C18 C19 C20 C25 59.5(3) . . . . ?
C18 C19 C20 C21 -60.9(3) . . . . ?
N3 C16 C21 C20 -179.4(2) . . . . ?
C17 C16 C21 C20 -59.5(3) . . . . ?
C22 C16 C21 C20 60.8(3) . . . . ?
C19 C20 C21 C16 60.6(3) . . . . ?
C25 C20 C21 C16 -60.9(3) . . . . ?
N3 C16 C22 C24 -179.8(2) . . . . ?
C17 C16 C22 C24 58.7(3) . . . . ?
C21 C16 C22 C24 -61.0(3) . . . . ?
C17 C18 C23 C24 -60.0(3) . . . . ?
C19 C18 C23 C24 59.5(3) . . . . ?
C18 C23 C24 C25 -59.9(3) . . . . ?
C18 C23 C24 C22 60.1(3) . . . . ?
C16 C22 C24 C23 -58.8(3) . . . . ?
C16 C22 C24 C25 61.4(3) . . . . ?
C19 C20 C25 C24 -59.9(3) . . . . ?
C21 C20 C25 C24 60.7(3) . . . . ?
C23 C24 C25 C20 59.2(3) . . . . ?
C22 C24 C25 C20 -61.1(4) . . . . ?
Ti1 N4 C26 N5 41.6(9) . . . . ?
Ti1 N4 C26 N6 -137.6(7) . . . . ?
C27 N5 C26 N4 -178.5(2) . . . . ?
C29 N5 C26 N4 -13.4(4) . . . . ?
C27 N5 C26 N6 0.9(3) . . . . ?
C29 N5 C26 N6 165.9(2) . . . . ?
C28 N6 C26 N4 178.5(2) . . . . ?
C41 N6 C26 N4 2.1(4) . . . . ?
C28 N6 C26 N5 -0.8(3) . . . . ?
C41 N6 C26 N5 -177.2(2) . . . . ?
C26 N5 C27 C28 -0.6(3) . . . . ?
C29 N5 C27 C28 -165.3(2) . . . . ?
N5 C27 C28 N6 0.1(3) . . . . ?
C26 N6 C28 C27 0.5(3) . . . . ?
C41 N6 C28 C27 176.8(2) . . . . ?
C26 N5 C29 C30 -90.8(3) . . . . ?
C27 N5 C29 C30 72.0(3) . . . . ?
C26 N5 C29 C34 89.0(3) . . . . ?
C27 N5 C29 C34 -108.2(3) . . . . ?
C34 C29 C30 C31 -0.6(3) . . . . ?
N5 C29 C30 C31 179.2(2) . . . . ?
C34 C29 C30 C35 178.1(2) . . . . ?
N5 C29 C30 C35 -2.0(3) . . . . ?
C29 C30 C31 C32 -0.9(3) . . . . ?
C35 C30 C31 C32 -179.7(2) . . . . ?
C30 C31 C32 C33 1.8(4) . . . . ?
C31 C32 C33 C34 -1.0(4) . . . . ?
C32 C33 C34 C29 -0.5(3) . . . . ?
C32 C33 C34 C38 176.6(2) . . . . ?
C30 C29 C34 C33 1.4(3) . . . . ?
N5 C29 C34 C33 -178.5(2) . . . . ?
C30 C29 C34 C38 -175.8(2) . . . . ?
N5 C29 C34 C38 4.4(3) . . . . ?
C29 C30 C35 C37 -107.2(3) . . . . ?
C31 C30 C35 C37 71.5(3) . . . . ?
C29 C30 C35 C36 129.1(2) . . . . ?
C31 C30 C35 C36 -52.1(3) . . . . ?
C33 C34 C38 C39 28.7(3) . . . . ?
C29 C34 C38 C39 -154.3(2) . . . . ?
C33 C34 C38 C40 -95.0(3) . . . . ?
C29 C34 C38 C40 82.0(3) . . . . ?
C26 N6 C41 C47 -63.0(3) . . . . ?
C28 N6 C41 C47 121.2(3) . . . . ?
C26 N6 C41 C46 177.9(2) . . . . ?
C28 N6 C41 C46 2.1(3) . . . . ?
C26 N6 C41 C42 58.7(3) . . . . ?
C28 N6 C41 C42 -117.1(2) . . . . ?
N6 C41 C42 C43 -179.8(2) . . . . ?
C47 C41 C42 C43 -58.9(3) . . . . ?
C46 C41 C42 C43 60.5(3) . . . . ?
C41 C42 C43 C48 58.9(3) . . . . ?
C41 C42 C43 C44 -60.6(3) . . . . ?
C48 C43 C44 C45 -58.9(4) . . . . ?
C42 C43 C44 C45 60.5(4) . . . . ?
C43 C44 C45 C49 60.4(4) . . . . ?
C43 C44 C45 C46 -60.4(4) . . . . ?
C49 C45 C46 C41 -60.6(3) . . . . ?
C44 C45 C46 C41 61.1(3) . . . . ?
N6 C41 C46 C45 179.2(2) . . . . ?
C47 C41 C46 C45 59.6(3) . . . . ?
C42 C41 C46 C45 -61.1(3) . . . . ?
N6 C41 C47 C50 -179.8(2) . . . . ?
C46 C41 C47 C50 -60.2(3) . . . . ?
C42 C41 C47 C50 59.2(3) . . . . ?
C44 C43 C48 C50 59.0(3) . . . . ?
C42 C43 C48 C50 -60.7(3) . . . . ?
C44 C45 C49 C50 -59.5(3) . . . . ?
C46 C45 C49 C50 60.9(3) . . . . ?
C43 C48 C50 C47 60.5(3) . . . . ?
C43 C48 C50 C49 -58.8(3) . . . . ?
C41 C47 C50 C48 -59.0(3) . . . . ?
C41 C47 C50 C49 61.1(3) . . . . ?
C45 C49 C50 C48 58.3(3) . . . . ?
C45 C49 C50 C47 -61.0(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.1072 -4.6182 10.9456 -0.8845 0.4212 0.2008
-8.9365 -1.6161 -1.7742 0.5191 0.8482 -0.1057
7.9737 7.3472 -6.9387 0.4737 -0.8712 0.1291
1.3144 -11.6222 -0.5009 -0.4850 0.2316 -0.8433
-2.6267 11.0236 3.7971 0.2539 -0.1215 0.9596
5.5487 -1.9790 6.3703 -0.8749 -0.4757 0.0906
6.9942 -7.6757 1.0090 -0.7304 -0.3966 -0.5561
4.1893 4.3159 -11.0741 0.8790 -0.4186 -0.2283
-10.3749 0.7726 1.4371 0.4198 0.8815 0.2159
10.8642 0.8932 -6.9151 0.0738 -0.9352 -0.3464
10.0274 0.6691 -0.4232 -0.4291 -0.9007 -0.0676
