#------------------------------------------------------------------------------
#$Date: 2022-09-01 02:00:01 +0300 (Thu, 01 Sep 2022) $
#$Revision: 277515 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/11/7711103.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_7711103
loop_
_publ_author_name
'Okuda, Jun'
'Okumura, Akira'
'Ghana, Priyabrata'
'Fink, Fabian'
'Schmidt, Regina'
'Hoffmann, Alexander'
'Spaniol, Thomas Paul'
'Herres-Pawlis, Sonja'
_publ_section_title
;
 Formate Complexes of Tri- and Tetravalent Titanium Supported by a
 Tris(phenolato)amine Ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01739C
_journal_year                    2022
_chemical_formula_moiety         'C50 H76 N O5 Ti, 0.5(C6 H6)'
_chemical_formula_sum            'C53 H79 N O5 Ti'
_chemical_formula_weight         858.07
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-04-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-01 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.5672(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.2227(4)
_cell_length_b                   15.9396(3)
_cell_length_c                   23.4470(3)
_cell_measurement_reflns_used    60189
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.33
_cell_measurement_theta_min      3.21
_cell_volume                     10156.9(3)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
 5368 frames, detector distance = 55 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            98976
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.093
_diffrn_reflns_theta_min         3.214
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.6438
_exptl_absorpt_correction_T_min  0.2656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1475P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6496
_reflns_number_total             9828
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01739c2.cif
_cod_data_source_block           6
_cod_database_code               7711103
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.803
_shelx_estimated_absorpt_t_min   0.697
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C53(0.5) H53(0.5) C52(0.5) H52(0.5) C51(0.5) H51(0.5) C56(0.5)
 H56(0.5) C55(0.5) H55(0.5) C54(0.5) H54(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C35(H35A,H35B), C50(H50A,H50B)
3.b Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C10(H10), C23(H23), C25(H25), C38(H38), C40(H40), C53(H53),
 C52(H52), C51(H51), C56(H56), C55(H55), C54(H54)
3.d Fitted hexagon refined as free rotating group:
 C53(C52,C51,C56,C55,C54)
3.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ti1 Ti 0.32355(2) 0.33984(3) 0.20854(3) 0.04848(19) Uani 1 1 d . . . . .
N1 N 0.39201(9) 0.28258(15) 0.20885(12) 0.0469(6) Uani 1 1 d . . . . .
O1 O 0.25634(8) 0.39527(14) 0.20666(11) 0.0546(5) Uani 1 1 d . . . . .
O2 O 0.18634(11) 0.4651(2) 0.15691(13) 0.0822(9) Uani 1 1 d . . . . .
O3 O 0.35302(9) 0.34926(15) 0.29386(12) 0.0633(6) Uani 1 1 d . . . . .
O4 O 0.28887(9) 0.24928(15) 0.15989(13) 0.0651(6) Uani 1 1 d . . . . .
O5 O 0.33305(9) 0.43247(14) 0.16208(13) 0.0634(6) Uani 1 1 d . . . . .
C1 C 0.22748(17) 0.4271(3) 0.1623(2) 0.0815(12) Uani 1 1 d . . . . .
H1 H 0.235107 0.424757 0.126283 0.098 Uiso 1 1 calc R . . . .
C2 C 0.17086(13) 0.4765(2) 0.20989(19) 0.0638(9) Uani 1 1 d . . . . .
C3 C 0.1623(2) 0.3908(3) 0.2310(3) 0.112(2) Uani 1 1 d . . . . .
H3A H 0.145874 0.396419 0.260467 0.167 Uiso 1 1 calc GR . . . .
H3B H 0.193963 0.362348 0.250637 0.167 Uiso 1 1 calc GR . . . .
H3C H 0.141558 0.357955 0.195643 0.167 Uiso 1 1 calc GR . . . .
C4 C 0.12278(15) 0.5244(3) 0.1801(2) 0.0852(13) Uani 1 1 d . . . . .
H4A H 0.100092 0.490977 0.146481 0.128 Uiso 1 1 calc GR . . . .
H4B H 0.129383 0.577874 0.163916 0.128 Uiso 1 1 calc GR . . . .
H4C H 0.107952 0.535217 0.210671 0.128 Uiso 1 1 calc GR . . . .
C5 C 0.20831(17) 0.5264(3) 0.2586(3) 0.1056(19) Uani 1 1 d . . . . .
H5A H 0.212579 0.580938 0.241889 0.158 Uiso 1 1 calc GR . . . .
H5B H 0.239713 0.496163 0.272974 0.158 Uiso 1 1 calc GR . . . .
H5C H 0.197309 0.534901 0.292909 0.158 Uiso 1 1 calc GR . . . .
C6 C 0.38858(13) 0.3057(2) 0.33704(17) 0.0575(8) Uani 1 1 d . . . . .
C7 C 0.43000(13) 0.2813(2) 0.32435(16) 0.0549(8) Uani 1 1 d . . . . .
C8 C 0.46738(12) 0.2359(2) 0.36821(16) 0.0552(8) Uani 1 1 d . . . . .
H8 H 0.494677 0.217446 0.358748 0.066 Uiso 1 1 calc R . . . .
C9 C 0.46584(12) 0.21717(18) 0.42510(15) 0.0486(7) Uani 1 1 d . . . . .
C10 C 0.42465(12) 0.24450(18) 0.43639(15) 0.0487(7) Uani 1 1 d . . . . .
H10 H 0.423653 0.234055 0.475807 0.058 Uiso 1 1 calc R . . . .
C11 C 0.38494(12) 0.28603(19) 0.39372(15) 0.0505(7) Uani 1 1 d . . . . .
C12 C 0.50928(12) 0.1726(2) 0.47377(16) 0.0530(7) Uani 1 1 d . . . . .
C13 C 0.50014(15) 0.1543(2) 0.53243(18) 0.0676(10) Uani 1 1 d . . . . .
H13A H 0.494642 0.207164 0.550330 0.101 Uiso 1 1 calc GR . . . .
H13B H 0.528842 0.125675 0.561725 0.101 Uiso 1 1 calc GR . . . .
H13C H 0.471069 0.118432 0.523000 0.101 Uiso 1 1 calc GR . . . .
C14 C 0.51825(17) 0.0885(3) 0.4476(2) 0.0777(11) Uani 1 1 d . . . . .
H14A H 0.488929 0.053098 0.437831 0.117 Uiso 1 1 calc GR . . . .
H14B H 0.546435 0.060106 0.478072 0.117 Uiso 1 1 calc GR . . . .
H14C H 0.525099 0.098607 0.410315 0.117 Uiso 1 1 calc GR . . . .
C15 C 0.55526(15) 0.2267(3) 0.4900(2) 0.0769(11) Uani 1 1 d . . . . .
H15A H 0.561718 0.239150 0.452708 0.115 Uiso 1 1 calc R . . . .
H15B H 0.550258 0.279302 0.508589 0.115 Uiso 1 1 calc R . . . .
H15C H 0.583385 0.196578 0.519116 0.115 Uiso 1 1 calc R . . . .
C16 C 0.33966(12) 0.3139(2) 0.40739(16) 0.0517(7) Uani 1 1 d . . . . .
C17 C 0.29379(13) 0.2698(2) 0.36379(19) 0.0661(9) Uani 1 1 d . . . . .
H17A H 0.287764 0.287214 0.321563 0.099 Uiso 1 1 calc GR . . . .
H17B H 0.265411 0.284835 0.374446 0.099 Uiso 1 1 calc GR . . . .
H17C H 0.298743 0.208886 0.367351 0.099 Uiso 1 1 calc GR . . . .
C18 C 0.33318(14) 0.4096(2) 0.4010(2) 0.0661(9) Uani 1 1 d . . . . .
H18A H 0.361973 0.437188 0.430994 0.099 Uiso 1 1 calc GR . . . .
H18B H 0.303569 0.426030 0.408527 0.099 Uiso 1 1 calc GR . . . .
H18C H 0.329884 0.426524 0.359525 0.099 Uiso 1 1 calc GR . . . .
C19 C 0.34420(15) 0.2911(3) 0.47265(19) 0.0721(11) Uani 1 1 d . . . . .
H19A H 0.350817 0.230946 0.479422 0.108 Uiso 1 1 calc GR . . . .
H19B H 0.313408 0.304866 0.478193 0.108 Uiso 1 1 calc GR . . . .
H19C H 0.371281 0.323019 0.502141 0.108 Uiso 1 1 calc GR . . . .
C20 C 0.43443(12) 0.3077(2) 0.26435(16) 0.0561(8) Uani 1 1 d . . . . .
H20A H 0.437979 0.369423 0.264312 0.067 Uiso 1 1 calc R . . . .
H20B H 0.464761 0.282742 0.262116 0.067 Uiso 1 1 calc R . . . .
C21 C 0.29907(13) 0.1815(2) 0.13247(18) 0.0593(8) Uani 1 1 d . . . . .
C22 C 0.34802(13) 0.1515(2) 0.15411(17) 0.0563(8) Uani 1 1 d . . . . .
C23 C 0.35930(13) 0.0800(2) 0.12772(17) 0.0589(8) Uani 1 1 d . . . . .
H23 H 0.392377 0.060800 0.141471 0.071 Uiso 1 1 calc R . . . .
C24 C 0.32333(12) 0.0363(2) 0.08192(16) 0.0531(7) Uani 1 1 d . . . . .
C25 C 0.27555(12) 0.0677(2) 0.06232(15) 0.0533(7) Uani 1 1 d . . . . .
H25 H 0.250688 0.037698 0.031067 0.064 Uiso 1 1 calc R . . . .
C26 C 0.26160(12) 0.1395(2) 0.08502(16) 0.0536(7) Uani 1 1 d . . . . .
C27 C 0.33510(12) -0.0446(2) 0.05460(16) 0.0543(8) Uani 1 1 d . . . . .
C28 C 0.29831(13) -0.1134(2) 0.05559(18) 0.0603(8) Uani 1 1 d . . . . .
H28A H 0.301007 -0.123313 0.097958 0.090 Uiso 1 1 calc GR . . . .
H28B H 0.305774 -0.165363 0.038410 0.090 Uiso 1 1 calc GR . . . .
H28C H 0.264782 -0.095266 0.031042 0.090 Uiso 1 1 calc GR . . . .
C29 C 0.38688(13) -0.0764(2) 0.09023(18) 0.0612(9) Uani 1 1 d . . . . .
H29A H 0.410878 -0.033814 0.089658 0.092 Uiso 1 1 calc GR . . . .
H29B H 0.392642 -0.128124 0.071243 0.092 Uiso 1 1 calc GR . . . .
H29C H 0.390463 -0.087880 0.132724 0.092 Uiso 1 1 calc GR . . . .
C30 C 0.33052(15) -0.0276(2) -0.01140(18) 0.0658(9) Uani 1 1 d . . . . .
H30A H 0.296923 -0.009302 -0.035511 0.099 Uiso 1 1 calc GR . . . .
H30B H 0.337903 -0.079011 -0.029254 0.099 Uiso 1 1 calc GR . . . .
H30C H 0.353799 0.016487 -0.011758 0.099 Uiso 1 1 calc GR . . . .
C31 C 0.20778(12) 0.1695(2) 0.06292(17) 0.0573(8) Uani 1 1 d . . . . .
C32 C 0.17382(13) 0.1149(2) 0.01116(19) 0.0664(9) Uani 1 1 d . . . . .
H32A H 0.185739 0.113966 -0.022827 0.100 Uiso 1 1 calc GR . . . .
H32B H 0.140405 0.137948 -0.003201 0.100 Uiso 1 1 calc GR . . . .
H32C H 0.173521 0.057639 0.026272 0.100 Uiso 1 1 calc GR . . . .
C33 C 0.20308(14) 0.2593(2) 0.0378(2) 0.0670(10) Uani 1 1 d . . . . .
H33A H 0.225835 0.296151 0.068771 0.100 Uiso 1 1 calc GR . . . .
H33B H 0.169281 0.279160 0.027756 0.100 Uiso 1 1 calc GR . . . .
H33C H 0.211115 0.259908 0.000706 0.100 Uiso 1 1 calc GR . . . .
C34 C 0.18948(14) 0.1639(3) 0.11665(19) 0.0677(10) Uani 1 1 d . . . . .
H34A H 0.192730 0.106004 0.131736 0.102 Uiso 1 1 calc GR . . . .
H34B H 0.154866 0.180901 0.102558 0.102 Uiso 1 1 calc GR . . . .
H34C H 0.209221 0.201133 0.149825 0.102 Uiso 1 1 calc GR . . . .
C35 C 0.38733(13) 0.1894(2) 0.20884(18) 0.0592(8) Uani 1 1 d . . . . .
H35A H 0.380996 0.172772 0.245957 0.071 Uiso 1 1 calc R . . . .
H35B H 0.419314 0.164637 0.212263 0.071 Uiso 1 1 calc R . . . .
C36 C 0.37481(13) 0.4618(2) 0.15697(18) 0.0594(8) Uani 1 1 d . . . . .
C37 C 0.40954(13) 0.4038(2) 0.15080(16) 0.0566(8) Uani 1 1 d . . . . .
C38 C 0.45148(13) 0.4338(2) 0.14238(17) 0.0603(9) Uani 1 1 d . . . . .
H38 H 0.475138 0.394840 0.139465 0.072 Uiso 1 1 calc R . . . .
C39 C 0.45954(12) 0.5192(2) 0.13816(16) 0.0555(8) Uani 1 1 d . . . . .
C40 C 0.42505(12) 0.5742(2) 0.14525(15) 0.0539(7) Uani 1 1 d . . . . .
H40 H 0.430324 0.632622 0.142621 0.065 Uiso 1 1 calc R . . . .
C41 C 0.38326(13) 0.5489(2) 0.15597(16) 0.0543(8) Uani 1 1 d . . . . .
C42 C 0.50204(13) 0.5539(2) 0.12121(18) 0.0600(8) Uani 1 1 d . . . . .
C43 C 0.52476(18) 0.6314(3) 0.1587(3) 0.0968(16) Uani 1 1 d . . . . .
H43A H 0.549477 0.655130 0.144228 0.145 Uiso 1 1 calc GR . . . .
H43B H 0.540425 0.615976 0.202048 0.145 Uiso 1 1 calc GR . . . .
H43C H 0.499009 0.673185 0.154063 0.145 Uiso 1 1 calc GR . . . .
C44 C 0.47983(17) 0.5799(3) 0.0522(2) 0.0860(13) Uani 1 1 d . . . . .
H44A H 0.455251 0.624132 0.046667 0.129 Uiso 1 1 calc GR . . . .
H44B H 0.464193 0.531147 0.027201 0.129 Uiso 1 1 calc GR . . . .
H44C H 0.506116 0.600899 0.039424 0.129 Uiso 1 1 calc GR . . . .
C45 C 0.54135(16) 0.4894(3) 0.1271(3) 0.0991(18) Uani 1 1 d . . . . .
H45A H 0.526314 0.439752 0.102801 0.149 Uiso 1 1 calc R . . . .
H45B H 0.565759 0.513184 0.112144 0.149 Uiso 1 1 calc R . . . .
H45C H 0.557484 0.473398 0.170279 0.149 Uiso 1 1 calc R . . . .
C46 C 0.34530(13) 0.6135(2) 0.16095(17) 0.0577(8) Uani 1 1 d . . . . .
C47 C 0.33535(15) 0.6007(3) 0.22030(19) 0.0696(10) Uani 1 1 d . . . . .
H47A H 0.366105 0.607513 0.255725 0.104 Uiso 1 1 calc R . . . .
H47B H 0.311330 0.642323 0.222400 0.104 Uiso 1 1 calc R . . . .
H47C H 0.322287 0.544182 0.220634 0.104 Uiso 1 1 calc R . . . .
C48 C 0.29817(13) 0.6033(2) 0.10541(19) 0.0698(10) Uani 1 1 d . . . . .
H48A H 0.304431 0.616883 0.068170 0.105 Uiso 1 1 calc GR . . . .
H48B H 0.272976 0.641205 0.109039 0.105 Uiso 1 1 calc GR . . . .
H48C H 0.286655 0.545203 0.103147 0.105 Uiso 1 1 calc GR . . . .
C49 C 0.36333(16) 0.7036(2) 0.1610(2) 0.0751(11) Uani 1 1 d . . . . .
H49A H 0.394713 0.711116 0.195294 0.113 Uiso 1 1 calc GR . . . .
H49B H 0.338945 0.742698 0.165338 0.113 Uiso 1 1 calc GR . . . .
H49C H 0.367892 0.714703 0.122293 0.113 Uiso 1 1 calc GR . . . .
C50 C 0.39994(13) 0.3106(2) 0.15255(16) 0.0575(8) Uani 1 1 d . . . . .
H50A H 0.370537 0.295759 0.116278 0.069 Uiso 1 1 calc R . . . .
H50B H 0.428268 0.279451 0.149472 0.069 Uiso 1 1 calc R . . . .
C53 C 0.0026(3) 0.3427(3) 0.2391(3) 0.095(3) Uiso 0.5 1 d . . P A -1
H53 H 0.004726 0.285529 0.228806 0.114 Uiso 0.5 1 calc R . P A -1
C52 C 0.0114(3) 0.4060(4) 0.2037(3) 0.120(4) Uiso 0.5 1 d G . P A -1
H52 H 0.019460 0.392118 0.169090 0.144 Uiso 0.5 1 calc R . P A -1
C51 C 0.0083(3) 0.4896(3) 0.2187(3) 0.096(3) Uiso 0.5 1 d G . P A -1
H51 H 0.014241 0.532828 0.194504 0.115 Uiso 0.5 1 calc R . P A -1
C56 C -0.0036(3) 0.5098(2) 0.2693(3) 0.0636(19) Uiso 0.5 1 d G . P A -1
H56 H -0.005712 0.566950 0.279632 0.076 Uiso 0.5 1 calc R . P A -1
C55 C -0.01235(19) 0.4465(3) 0.3048(2) 0.0566(15) Uiso 0.5 1 d G . P A -1
H55 H -0.020447 0.460363 0.339349 0.068 Uiso 0.5 1 calc R . P A -1
C54 C -0.0092(3) 0.3629(3) 0.2897(3) 0.0662(18) Uiso 0.5 1 d G . P A -1
H54 H -0.015228 0.319652 0.313936 0.079 Uiso 0.5 1 calc R . P A -1
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_
_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
O1 Ti1 N1 179.06(10) . . ?
O3 Ti1 N1 88.23(10) . . ?
O3 Ti1 O1 92.71(10) . . ?
O3 Ti1 O4 129.91(12) . . ?
O3 Ti1 O5 116.14(12) . . ?
O4 Ti1 N1 88.30(10) . . ?
O4 Ti1 O1 91.06(10) . . ?
O4 Ti1 O5 113.81(12) . . ?
O5 Ti1 N1 89.99(9) . . ?
O5 Ti1 O1 89.64(9) . . ?
C20 N1 Ti1 110.92(18) . . ?
C20 N1 C35 108.4(3) . . ?
C20 N1 C50 110.1(3) . . ?
C35 N1 Ti1 109.29(18) . . ?
C50 N1 Ti1 108.11(19) . . ?
C50 N1 C35 110.0(3) . . ?
C1 O1 Ti1 123.1(2) . . ?
C1 O2 C2 121.9(3) . . ?
C6 O3 Ti1 133.4(2) . . ?
C21 O4 Ti1 137.6(2) . . ?
C36 O5 Ti1 129.9(2) . . ?
O1 C1 O2 127.9(4) . . ?
O1 C1 H1 116.1 . . ?
O2 C1 H1 116.1 . . ?
O2 C2 C3 107.6(3) . . ?
O2 C2 C4 101.0(3) . . ?
O2 C2 C5 110.1(4) . . ?
C3 C2 C4 111.7(4) . . ?
C5 C2 C3 113.4(5) . . ?
C5 C2 C4 112.2(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 C7 118.1(3) . . ?
O3 C6 C11 121.3(3) . . ?
C7 C6 C11 120.6(3) . . ?
C6 C7 C20 119.6(3) . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 C20 121.1(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C10 116.9(3) . . ?
C8 C9 C12 120.4(3) . . ?
C10 C9 C12 122.6(3) . . ?
C9 C10 H10 117.9 . . ?
C11 C10 C9 124.2(3) . . ?
C11 C10 H10 117.9 . . ?
C6 C11 C16 120.2(3) . . ?
C10 C11 C6 116.9(3) . . ?
C10 C11 C16 122.8(3) . . ?
C9 C12 C14 108.8(3) . . ?
C13 C12 C9 112.9(3) . . ?
C13 C12 C14 107.8(3) . . ?
C13 C12 C15 108.3(3) . . ?
C15 C12 C9 109.7(3) . . ?
C15 C12 C14 109.3(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 C18 110.5(3) . . ?
C17 C16 C11 109.8(3) . . ?
C17 C16 C18 110.2(3) . . ?
C17 C16 C19 107.0(3) . . ?
C19 C16 C11 112.0(3) . . ?
C19 C16 C18 107.1(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C7 114.2(3) . . ?
N1 C20 H20A 108.7 . . ?
N1 C20 H20B 108.7 . . ?
C7 C20 H20A 108.7 . . ?
C7 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
O4 C21 C22 118.2(3) . . ?
O4 C21 C26 120.9(3) . . ?
C26 C21 C22 120.8(3) . . ?
C21 C22 C35 121.8(3) . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 C35 118.5(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 117.3(3) . . ?
C23 C24 C27 121.6(3) . . ?
C25 C24 C27 121.1(3) . . ?
C24 C25 H25 117.6 . . ?
C26 C25 C24 124.8(3) . . ?
C26 C25 H25 117.6 . . ?
C21 C26 C31 121.2(3) . . ?
C25 C26 C21 116.3(3) . . ?
C25 C26 C31 122.4(3) . . ?
C24 C27 C28 109.1(3) . . ?
C29 C27 C24 112.4(3) . . ?
C29 C27 C28 108.2(3) . . ?
C29 C27 C30 108.3(3) . . ?
C30 C27 C24 108.9(3) . . ?
C30 C27 C28 109.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 C34 109.0(3) . . ?
C32 C31 C26 112.0(3) . . ?
C32 C31 C33 106.6(3) . . ?
C32 C31 C34 107.3(3) . . ?
C33 C31 C26 110.8(3) . . ?
C33 C31 C34 111.1(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 C22 116.3(3) . . ?
N1 C35 H35A 108.2 . . ?
N1 C35 H35B 108.2 . . ?
C22 C35 H35A 108.2 . . ?
C22 C35 H35B 108.2 . . ?
H35A C35 H35B 107.4 . . ?
O5 C36 C37 119.1(3) . . ?
O5 C36 C41 120.7(3) . . ?
C41 C36 C37 120.2(3) . . ?
C36 C37 C50 119.3(3) . . ?
C38 C37 C36 119.4(3) . . ?
C38 C37 C50 121.3(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.7(3) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C42 123.0(3) . . ?
C40 C39 C38 117.3(3) . . ?
C40 C39 C42 119.5(3) . . ?
C39 C40 H40 117.9 . . ?
C39 C40 C41 124.1(3) . . ?
C41 C40 H40 117.9 . . ?
C36 C41 C46 121.2(3) . . ?
C40 C41 C36 117.2(3) . . ?
C40 C41 C46 121.4(3) . . ?
C39 C42 C44 107.2(3) . . ?
C43 C42 C39 111.4(3) . . ?
C43 C42 C44 108.0(4) . . ?
C45 C42 C39 113.0(3) . . ?
C45 C42 C43 110.2(4) . . ?
C45 C42 C44 106.8(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C41 111.1(3) . . ?
C48 C46 C41 108.3(3) . . ?
C48 C46 C47 110.4(3) . . ?
C48 C46 C49 107.8(3) . . ?
C49 C46 C41 111.6(3) . . ?
C49 C46 C47 107.7(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N1 C50 C37 114.1(3) . . ?
N1 C50 H50A 108.7 . . ?
N1 C50 H50B 108.7 . . ?
C37 C50 H50A 108.7 . . ?
C37 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C56 120.0 . . ?
C56 C51 H51 120.0 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N1 2.197(2) . ?
Ti1 O1 2.139(2) . ?
Ti1 O3 1.871(3) . ?
Ti1 O4 1.887(3) . ?
Ti1 O5 1.915(2) . ?
N1 C20 1.485(4) . ?
N1 C35 1.492(4) . ?
N1 C50 1.490(4) . ?
O1 C1 1.186(5) . ?
O2 C1 1.310(5) . ?
O2 C2 1.481(4) . ?
O3 C6 1.347(4) . ?
O4 C21 1.345(4) . ?
O5 C36 1.352(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.505(6) . ?
C2 C4 1.524(5) . ?
C2 C5 1.488(6) . ?
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 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.404(5) . ?
C6 C11 1.407(5) . ?
C7 C8 1.395(5) . ?
C7 C20 1.519(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(5) . ?
C9 C10 1.394(4) . ?
C9 C12 1.534(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(5) . ?
C11 C16 1.537(4) . ?
C12 C13 1.522(5) . ?
C12 C14 1.537(5) . ?
C12 C15 1.522(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.526(5) . ?
C16 C18 1.538(5) . ?
C16 C19 1.530(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.414(5) . ?
C21 C26 1.411(5) . ?
C22 C23 1.393(5) . ?
C22 C35 1.499(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(5) . ?
C24 C25 1.393(5) . ?
C24 C27 1.534(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(5) . ?
C26 C31 1.540(5) . ?
C27 C28 1.542(4) . ?
C27 C29 1.522(5) . ?
C27 C30 1.528(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.527(5) . ?
C31 C33 1.534(5) . ?
C31 C34 1.542(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.418(5) . ?
C36 C41 1.413(5) . ?
C37 C38 1.395(5) . ?
C37 C50 1.516(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(5) . ?
C39 C40 1.391(5) . ?
C39 C42 1.539(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(5) . ?
C41 C46 1.549(4) . ?
C42 C43 1.521(6) . ?
C42 C44 1.562(6) . ?
C42 C45 1.509(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.536(5) . ?
C46 C48 1.517(5) . ?
C46 C49 1.530(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C53 C54 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C54 H54 0.9500 . ?
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
Ti1 N1 C20 C7 60.8(3) . . . . ?
Ti1 N1 C35 C22 62.4(3) . . . . ?
Ti1 N1 C50 C37 65.7(3) . . . . ?
Ti1 O1 C1 O2 -177.4(4) . . . . ?
Ti1 O3 C6 C7 41.7(5) . . . . ?
Ti1 O3 C6 C11 -139.3(3) . . . . ?
Ti1 O4 C21 C22 20.8(6) . . . . ?
Ti1 O4 C21 C26 -161.7(3) . . . . ?
Ti1 O5 C36 C37 42.1(5) . . . . ?
Ti1 O5 C36 C41 -139.7(3) . . . . ?
N1 Ti1 O3 C6 -27.3(3) . . . . ?
N1 Ti1 O4 C21 -4.4(4) . . . . ?
O1 Ti1 O3 C6 152.7(3) . . . . ?
O1 Ti1 O4 C21 175.0(4) . . . . ?
O3 Ti1 O4 C21 -90.6(4) . . . . ?
O3 C6 C7 C8 -179.9(3) . . . . ?
O3 C6 C7 C20 2.6(5) . . . . ?
O3 C6 C11 C10 -176.9(3) . . . . ?
O3 C6 C11 C16 0.4(5) . . . . ?
O4 Ti1 O3 C6 59.0(4) . . . . ?
O4 C21 C22 C23 178.1(3) . . . . ?
O4 C21 C22 C35 4.2(5) . . . . ?
O4 C21 C26 C25 -176.4(3) . . . . ?
O4 C21 C26 C31 0.0(5) . . . . ?
O5 Ti1 O3 C6 -116.4(3) . . . . ?
O5 Ti1 O4 C21 84.9(4) . . . . ?
O5 C36 C37 C38 176.8(3) . . . . ?
O5 C36 C37 C50 -2.3(5) . . . . ?
O5 C36 C41 C40 -174.6(3) . . . . ?
O5 C36 C41 C46 0.3(6) . . . . ?
C1 O2 C2 C3 -64.0(5) . . . . ?
C1 O2 C2 C4 178.8(4) . . . . ?
C1 O2 C2 C5 60.0(5) . . . . ?
C2 O2 C1 O1 2.6(8) . . . . ?
C6 C7 C8 C9 -2.7(5) . . . . ?
C6 C7 C20 N1 -55.5(4) . . . . ?
C6 C11 C16 C17 64.7(4) . . . . ?
C6 C11 C16 C18 -57.1(4) . . . . ?
C6 C11 C16 C19 -176.5(3) . . . . ?
C7 C6 C11 C10 2.1(5) . . . . ?
C7 C6 C11 C16 179.3(3) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C7 C8 C9 C12 -175.7(3) . . . . ?
C8 C7 C20 N1 127.0(3) . . . . ?
C8 C9 C10 C11 2.5(5) . . . . ?
C8 C9 C12 C13 -177.9(3) . . . . ?
C8 C9 C12 C14 -58.2(4) . . . . ?
C8 C9 C12 C15 61.3(4) . . . . ?
C9 C10 C11 C6 -4.0(5) . . . . ?
C9 C10 C11 C16 178.9(3) . . . . ?
C10 C9 C12 C13 5.6(4) . . . . ?
C10 C9 C12 C14 125.3(3) . . . . ?
C10 C9 C12 C15 -115.3(4) . . . . ?
C10 C11 C16 C17 -118.3(3) . . . . ?
C10 C11 C16 C18 119.9(3) . . . . ?
C10 C11 C16 C19 0.5(4) . . . . ?
C11 C6 C7 C8 1.1(5) . . . . ?
C11 C6 C7 C20 -176.4(3) . . . . ?
C12 C9 C10 C11 179.1(3) . . . . ?
C20 N1 C35 C22 -176.6(3) . . . . ?
C20 N1 C50 C37 -55.6(3) . . . . ?
C20 C7 C8 C9 174.7(3) . . . . ?
C21 C22 C23 C24 -1.8(5) . . . . ?
C21 C22 C35 N1 -50.0(5) . . . . ?
C21 C26 C31 C32 179.8(3) . . . . ?
C21 C26 C31 C33 60.8(4) . . . . ?
C21 C26 C31 C34 -61.7(4) . . . . ?
C22 C21 C26 C25 1.0(5) . . . . ?
C22 C21 C26 C31 177.5(3) . . . . ?
C22 C23 C24 C25 1.3(5) . . . . ?
C22 C23 C24 C27 -177.3(3) . . . . ?
C23 C22 C35 N1 136.0(3) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C23 C24 C27 C28 129.3(3) . . . . ?
C23 C24 C27 C29 9.3(4) . . . . ?
C23 C24 C27 C30 -110.8(4) . . . . ?
C24 C25 C26 C21 -1.6(5) . . . . ?
C24 C25 C26 C31 -178.0(3) . . . . ?
C25 C24 C27 C28 -49.3(4) . . . . ?
C25 C24 C27 C29 -169.3(3) . . . . ?
C25 C24 C27 C30 70.6(4) . . . . ?
C25 C26 C31 C32 -4.0(5) . . . . ?
C25 C26 C31 C33 -123.0(4) . . . . ?
C25 C26 C31 C34 114.5(4) . . . . ?
C26 C21 C22 C23 0.6(5) . . . . ?
C26 C21 C22 C35 -173.3(3) . . . . ?
C27 C24 C25 C26 179.1(3) . . . . ?
C35 N1 C20 C7 -59.2(3) . . . . ?
C35 N1 C50 C37 -175.0(3) . . . . ?
C35 C22 C23 C24 172.3(3) . . . . ?
C36 C37 C38 C39 -1.8(6) . . . . ?
C36 C37 C50 N1 -56.0(4) . . . . ?
C36 C41 C46 C47 57.9(5) . . . . ?
C36 C41 C46 C48 -63.5(4) . . . . ?
C36 C41 C46 C49 178.1(4) . . . . ?
C37 C36 C41 C40 3.6(5) . . . . ?
C37 C36 C41 C46 178.4(3) . . . . ?
C37 C38 C39 C40 2.7(6) . . . . ?
C37 C38 C39 C42 -172.4(3) . . . . ?
C38 C37 C50 N1 124.9(4) . . . . ?
C38 C39 C40 C41 -0.3(5) . . . . ?
C38 C39 C42 C43 -140.7(4) . . . . ?
C38 C39 C42 C44 101.2(4) . . . . ?
C38 C39 C42 C45 -16.1(6) . . . . ?
C39 C40 C41 C36 -2.8(5) . . . . ?
C39 C40 C41 C46 -177.6(3) . . . . ?
C40 C39 C42 C43 44.3(5) . . . . ?
C40 C39 C42 C44 -73.7(4) . . . . ?
C40 C39 C42 C45 168.9(4) . . . . ?
C40 C41 C46 C47 -127.5(4) . . . . ?
C40 C41 C46 C48 111.1(4) . . . . ?
C40 C41 C46 C49 -7.3(5) . . . . ?
C41 C36 C37 C38 -1.4(6) . . . . ?
C41 C36 C37 C50 179.5(3) . . . . ?
C42 C39 C40 C41 175.0(3) . . . . ?
C50 N1 C20 C7 -179.6(3) . . . . ?
C50 N1 C35 C22 -56.2(4) . . . . ?
C50 C37 C38 C39 177.3(3) . . . . ?
C53 C52 C51 C56 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C51 C56 C55 C54 0.0 . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
