#------------------------------------------------------------------------------
#$Date: 2022-09-01 02:00:01 +0300 (Thu, 01 Sep 2022) $
#$Revision: 277515 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/11/7711104.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_7711104
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         'C90 H132 N2 O6 Ti2, 4(C6 H14)'
_chemical_formula_sum            'C114 H188 N2 O6 Ti2'
_chemical_formula_weight         1778.45
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-10-13
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2022-06-01 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.21(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.488(4)
_cell_length_b                   23.772(5)
_cell_length_c                   25.128(5)
_cell_measurement_reflns_used    37976
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.40
_cell_measurement_theta_min      2.54
_cell_volume                     11120(4)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (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 0.974
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
 2034 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           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            69768
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.120
_diffrn_reflns_theta_min         2.537
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.9497
_exptl_absorpt_correction_T_min  0.3374
_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_density_diffrn    1.062
_exptl_crystal_description       Rod
_exptl_crystal_F_000             3912
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1218
_refine_ls_number_reflns         20847
_refine_ls_number_restraints     885
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0731
_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)+(0.0741P)²+18.3285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14251
_reflns_number_total             20847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01739c2.cif
_cod_data_source_block           5
_cod_original_cell_volume        11119(4)
_cod_database_code               7711104
_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   0.924
_shelx_estimated_absorpt_t_min   0.515
_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. Restrained distances
 C106-C105 \\sim C1D-C1C
 with sigma of 0.02
 C106-C107 \\sim C1D-C1E
 with sigma of 0.02
 C105-C104 \\sim C1C-C1B
 with sigma of 0.02
 C108-C107 \\sim C1F-C1E
 with sigma of 0.02
 C105-C107 \\sim C1C-C1E
 with sigma of 0.04
 C105-C103 \\sim C1C-C1A
 with sigma of 0.04
 C104-C103 \\sim C1B-C1A
 with sigma of 0.02
 C106-C108 \\sim C1D-C1F
 with sigma of 0.04
 C106-C104 \\sim C1D-C1B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=
 Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=
 Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=1-FVAR(1)
 Sof(C103)=Sof(H10K)=Sof(H10L)=Sof(H10M)=Sof(C104)=Sof(H10N)=Sof(H10O)=
 Sof(C105)=Sof(H10P)=Sof(H10Q)=Sof(C106)=Sof(H10R)=Sof(H10S)=Sof(C107)=
 Sof(H10T)=Sof(H10U)=Sof(C108)=Sof(H10V)=Sof(H10W)=Sof(H10X)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C16(H16A,H16B), C31(H31A,H31B), C46(H46A,H46B), C61(H61A,H61B),
 C76(H76A,H76B), C02T(H02A,H02B), C02X(H02C,H02D), C032(H03G,H03H), C037(H03I,
 H03J), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
 C98(H98A,H98B), C99(H99A,H99B), C100(H10D,H10E), C101(H10F,H10G), C104(H10N,
 H10O), C105(H10P,H10Q), C106(H10R,H10S), C107(H10T,H10U), C1B(H1BA,H1BB),
 C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,H1EB)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C20(H20), C22(H22), C35(H35), C37(H37), C50(H50), C52(H52),
 C65(H65), C67(H67), C80(H80), C82(H82)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,
 H75B,H75C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C),
 C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C03A(H03A,H03B,
 H03C), C031(H03D,H03E,H03F), C91(H91A,H91B,H91C), C96(H96A,H96B,H96C),
 C97(H97A,H97B,H97C), C102(H10H,H10I,H10J), C103(H10K,H10L,H10M), C108(H10V,
 H10W,H10X), C1A(H1AA,H1AB,H1AC), C1F(H1FA,H1FB,H1FC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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
Ti1 Ti 0.37360(3) 0.61047(3) 0.17224(3) 0.02502(14) Uani 1 1 d . U . . .
Ti2 Ti 0.49611(3) 0.58756(3) 0.28786(3) 0.02505(14) Uani 1 1 d . U . . .
O1 O 0.39691(13) 0.66155(10) 0.12186(10) 0.0287(5) Uani 1 1 d . U . . .
O2 O 0.29053(13) 0.57630(11) 0.12502(10) 0.0299(5) Uani 1 1 d . U . . .
O3 O 0.38466(12) 0.57977(10) 0.25041(10) 0.0266(5) Uani 1 1 d . U . . .
O4 O 0.48217(13) 0.62200(10) 0.35186(10) 0.0278(5) Uani 1 1 d . U . . .
O5 O 0.58176(13) 0.54603(11) 0.31920(11) 0.0313(6) Uani 1 1 d . U . . .
O6 O 0.47641(13) 0.57905(10) 0.20289(10) 0.0276(5) Uani 1 1 d . U . . .
N1 N 0.31141(15) 0.67938(12) 0.19544(12) 0.0247(6) Uani 1 1 d . U . . .
N2 N 0.56098(15) 0.66244(12) 0.28289(12) 0.0248(6) Uani 1 1 d . U . . .
C1 C 0.33832(19) 0.73545(14) 0.18347(14) 0.0259(7) Uani 1 1 d . U . . .
H1A H 0.388603 0.739562 0.207248 0.031 Uiso 1 1 calc R U . . .
H1B H 0.309684 0.764895 0.194962 0.031 Uiso 1 1 calc R U . . .
C2 C 0.33640(19) 0.74692(15) 0.12413(14) 0.0263(7) Uani 1 1 d . U . . .
C3 C 0.36908(18) 0.70946(15) 0.09624(14) 0.0261(7) Uani 1 1 d . U . . .
C4 C 0.37248(19) 0.72296(16) 0.04204(15) 0.0294(7) Uani 1 1 d . U . . .
C5 C 0.34308(19) 0.77435(15) 0.01987(15) 0.0285(7) Uani 1 1 d . U . . .
H5 H 0.345811 0.784110 -0.016106 0.034 Uiso 1 1 calc R U . . .
C6 C 0.30992(19) 0.81257(15) 0.04654(14) 0.0272(7) Uani 1 1 d . U . . .
C7 C 0.30612(19) 0.79735(15) 0.09903(14) 0.0272(7) Uani 1 1 d . U . . .
H7 H 0.282613 0.821532 0.118182 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4029(2) 0.68163(16) 0.00769(15) 0.0317(8) Uani 1 1 d . U . . .
C9 C 0.4044(2) 0.70711(19) -0.04817(17) 0.0420(10) Uani 1 1 d . U . . .
H9A H 0.355635 0.718051 -0.069794 0.063 Uiso 1 1 calc R U . . .
H9B H 0.422952 0.679200 -0.069117 0.063 Uiso 1 1 calc R U . . .
H9C H 0.435582 0.740327 -0.041229 0.063 Uiso 1 1 calc R U . . .
C10 C 0.3525(2) 0.63016(16) -0.00541(16) 0.0350(8) Uani 1 1 d . U . . .
H10A H 0.350138 0.613079 0.029500 0.052 Uiso 1 1 calc R U . . .
H10B H 0.371029 0.602570 -0.026679 0.052 Uiso 1 1 calc R U . . .
H10C H 0.304327 0.642131 -0.027373 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4796(2) 0.66359(17) 0.03931(17) 0.0353(9) Uani 1 1 d . U . . .
H11A H 0.511356 0.696444 0.045573 0.053 Uiso 1 1 calc R U . . .
H11B H 0.496251 0.635560 0.017341 0.053 Uiso 1 1 calc R U . . .
H11C H 0.480218 0.647228 0.075250 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2786(2) 0.86738(16) 0.01752(15) 0.0312(8) Uani 1 1 d . U . . .
C13 C 0.2432(2) 0.90269(16) 0.05314(16) 0.0373(9) Uani 1 1 d . U . . .
H13A H 0.202932 0.881694 0.059314 0.056 Uiso 1 1 calc R U . . .
H13B H 0.225444 0.937994 0.033804 0.056 Uiso 1 1 calc R U . . .
H13C H 0.278513 0.910968 0.089076 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2216(2) 0.85401(18) -0.03769(16) 0.0403(9) Uani 1 1 d . U . . .
H14A H 0.202476 0.889172 -0.056718 0.060 Uiso 1 1 calc R U . . .
H14B H 0.182440 0.832492 -0.030324 0.060 Uiso 1 1 calc R U . . .
H14C H 0.243281 0.831796 -0.061351 0.060 Uiso 1 1 calc R U . . .
C15 C 0.3389(3) 0.90231(18) 0.0059(2) 0.0497(11) Uani 1 1 d . U . . .
H15A H 0.371049 0.916340 0.041209 0.075 Uiso 1 1 calc R U . . .
H15B H 0.317982 0.934174 -0.018153 0.075 Uiso 1 1 calc R U . . .
H15C H 0.366131 0.878708 -0.012602 0.075 Uiso 1 1 calc R U . . .
C16 C 0.23473(18) 0.67439(15) 0.16098(15) 0.0272(7) Uani 1 1 d . U . . .
H16A H 0.231560 0.687143 0.122822 0.033 Uiso 1 1 calc R U . . .
H16B H 0.206410 0.701210 0.176123 0.033 Uiso 1 1 calc R U . . .
C17 C 0.19827(19) 0.61782(15) 0.15615(14) 0.0268(7) Uani 1 1 d . U . . .
C18 C 0.22268(19) 0.57311(15) 0.12999(15) 0.0278(7) Uani 1 1 d . U . . .
C19 C 0.1773(2) 0.52745(16) 0.10834(15) 0.0303(8) Uani 1 1 d . U . . .
C20 C 0.1113(2) 0.52631(16) 0.11998(15) 0.0326(8) Uani 1 1 d . U . . .
H20 H 0.080290 0.495348 0.106286 0.039 Uiso 1 1 calc R U . . .
C21 C 0.0879(2) 0.56747(17) 0.15029(15) 0.0323(8) Uani 1 1 d . U . . .
C22 C 0.1329(2) 0.61392(16) 0.16739(15) 0.0309(8) Uani 1 1 d . U . . .
H22 H 0.118435 0.643480 0.187149 0.037 Uiso 1 1 calc R U . . .
C23 C 0.1957(2) 0.48414(16) 0.06923(16) 0.0338(8) Uani 1 1 d . U . . .
C24 C 0.1324(2) 0.44408(19) 0.04456(18) 0.0447(10) Uani 1 1 d . U . . .
H24A H 0.142940 0.420358 0.016072 0.067 Uiso 1 1 calc R U . . .
H24B H 0.088809 0.466071 0.027683 0.067 Uiso 1 1 calc R U . . .
H24C H 0.124918 0.420258 0.074208 0.067 Uiso 1 1 calc R U . . .
C25 C 0.2602(2) 0.44862(17) 0.09933(17) 0.0388(9) Uani 1 1 d . U . . .
H25A H 0.248476 0.426086 0.128138 0.058 Uiso 1 1 calc R U . . .
H25B H 0.301015 0.473220 0.116685 0.058 Uiso 1 1 calc R U . . .
H25C H 0.272664 0.423591 0.072620 0.058 Uiso 1 1 calc R U . . .
C26 C 0.2108(2) 0.51466(17) 0.01981(17) 0.0390(9) Uani 1 1 d . U . . .
H26A H 0.222255 0.486950 -0.005142 0.059 Uiso 1 1 calc R U . . .
H26B H 0.251464 0.540362 0.033728 0.059 Uiso 1 1 calc R U . . .
H26C H 0.168160 0.536108 -0.000607 0.059 Uiso 1 1 calc R U . . .
C27 C 0.0140(2) 0.56242(19) 0.15927(17) 0.0398(9) Uani 1 1 d . U . . .
C28 C -0.0009(2) 0.6103(2) 0.1949(2) 0.0480(11) Uani 1 1 d . U . . .
H28A H 0.035958 0.610402 0.231189 0.072 Uiso 1 1 calc R U . . .
H28B H -0.048271 0.604971 0.200186 0.072 Uiso 1 1 calc R U . . .
H28C H 0.000155 0.646277 0.176059 0.072 Uiso 1 1 calc R U . . .
C29 C 0.0070(3) 0.5065(2) 0.1866(2) 0.0549(13) Uani 1 1 d . U . . .
H29A H 0.012135 0.475642 0.162264 0.082 Uiso 1 1 calc R U . . .
H29B H -0.040223 0.504326 0.192853 0.082 Uiso 1 1 calc R U . . .
H29C H 0.044663 0.503644 0.222397 0.082 Uiso 1 1 calc R U . . .
C30 C -0.0427(2) 0.5656(3) 0.1018(2) 0.0595(14) Uani 1 1 d . U . . .
H30A H -0.035666 0.600108 0.082804 0.089 Uiso 1 1 calc R U . . .
H30B H -0.090817 0.565738 0.106609 0.089 Uiso 1 1 calc R U . . .
H30C H -0.037732 0.532874 0.079512 0.089 Uiso 1 1 calc R U . . .
C31 C 0.3170(2) 0.68102(15) 0.25629(14) 0.0273(7) Uani 1 1 d . U . . .
H31A H 0.367273 0.690372 0.277278 0.033 Uiso 1 1 calc R U . . .
H31B H 0.286352 0.712075 0.262369 0.033 Uiso 1 1 calc R U . . .
C32 C 0.29647(19) 0.62847(15) 0.28071(14) 0.0272(7) Uani 1 1 d . U . . .
C33 C 0.33302(18) 0.57883(15) 0.27854(14) 0.0257(7) Uani 1 1 d . U . . .
C34 C 0.31863(19) 0.53033(15) 0.30510(15) 0.0287(7) Uani 1 1 d . U . . .
C35 C 0.2677(2) 0.53509(16) 0.33410(15) 0.0294(7) Uani 1 1 d . U . . .
H35 H 0.257969 0.502645 0.352732 0.035 Uiso 1 1 calc R U . . .
C36 C 0.23025(19) 0.58430(16) 0.33746(15) 0.0283(7) Uani 1 1 d . U . . .
C37 C 0.24530(19) 0.63113(16) 0.30968(15) 0.0285(7) Uani 1 1 d . U . . .
H37 H 0.220507 0.665394 0.310378 0.034 Uiso 1 1 calc R U . . .
C38 C 0.3549(2) 0.47338(16) 0.30171(16) 0.0317(8) Uani 1 1 d . U . . .
C39 C 0.3389(2) 0.42975(17) 0.34125(18) 0.0414(10) Uani 1 1 d . U . . .
H39A H 0.356062 0.443697 0.379615 0.062 Uiso 1 1 calc R U . . .
H39B H 0.363363 0.394409 0.338248 0.062 Uiso 1 1 calc R U . . .
H39C H 0.286967 0.423231 0.331180 0.062 Uiso 1 1 calc R U . . .
C40 C 0.4368(2) 0.47876(17) 0.31731(17) 0.0371(9) Uani 1 1 d . U . . .
H40A H 0.450462 0.492127 0.284984 0.056 Uiso 1 1 calc R U . . .
H40B H 0.458813 0.441967 0.328925 0.056 Uiso 1 1 calc R U . . .
H40C H 0.453432 0.505625 0.348022 0.056 Uiso 1 1 calc R U . . .
C41 C 0.3246(2) 0.45179(17) 0.24158(17) 0.0382(9) Uani 1 1 d . U . . .
H41A H 0.273078 0.444365 0.233613 0.057 Uiso 1 1 calc R U . . .
H41B H 0.349332 0.416984 0.237188 0.057 Uiso 1 1 calc R U . . .
H41C H 0.332067 0.480256 0.215631 0.057 Uiso 1 1 calc R U . . .
C42 C 0.1783(2) 0.58517(17) 0.37307(16) 0.0331(8) Uani 1 1 d . U . . .
C43 C 0.1372(2) 0.64085(18) 0.36716(18) 0.0403(9) Uani 1 1 d . U . . .
H43A H 0.171257 0.671746 0.380464 0.060 Uiso 1 1 calc R U . . .
H43B H 0.103463 0.639374 0.389312 0.060 Uiso 1 1 calc R U . . .
H43C H 0.110625 0.647057 0.327907 0.060 Uiso 1 1 calc R U . . .
C44 C 0.2199(2) 0.57626(19) 0.43434(16) 0.0396(9) Uani 1 1 d . U . . .
H44A H 0.249320 0.542208 0.438121 0.059 Uiso 1 1 calc R U . . .
H44B H 0.186059 0.572080 0.456176 0.059 Uiso 1 1 calc R U . . .
H44C H 0.251069 0.608760 0.448022 0.059 Uiso 1 1 calc R U . . .
C45 C 0.1228(2) 0.53799(19) 0.35375(19) 0.0429(10) Uani 1 1 d . U . . .
H45A H 0.093800 0.545061 0.315228 0.064 Uiso 1 1 calc R U . . .
H45B H 0.091444 0.536910 0.377883 0.064 Uiso 1 1 calc R U . . .
H45C H 0.147622 0.501855 0.355788 0.064 Uiso 1 1 calc R U . . .
C46 C 0.5282(2) 0.71328(15) 0.30116(15) 0.0270(7) Uani 1 1 d . U . . .
H46A H 0.477435 0.716089 0.277976 0.032 Uiso 1 1 calc R U . . .
H46B H 0.553442 0.747139 0.293737 0.032 Uiso 1 1 calc R U . . .
C47 C 0.53016(19) 0.71391(15) 0.36154(15) 0.0275(7) Uani 1 1 d . U . . .
C48 C 0.50683(18) 0.66666(15) 0.38487(15) 0.0258(7) Uani 1 1 d . U . . .
C49 C 0.51044(19) 0.66655(15) 0.44157(15) 0.0274(7) Uani 1 1 d . U . . .
C50 C 0.53438(19) 0.71570(16) 0.47158(15) 0.0294(7) Uani 1 1 d . U . . .
H50 H 0.536369 0.716342 0.509813 0.035 Uiso 1 1 calc R U . . .
C51 C 0.5555(2) 0.76371(16) 0.44927(16) 0.0308(8) Uani 1 1 d . U . . .
C52 C 0.55441(19) 0.76110(15) 0.39377(15) 0.0295(7) Uani 1 1 d . U . . .
H52 H 0.570762 0.792536 0.377572 0.035 Uiso 1 1 calc R U . . .
C53 C 0.4919(2) 0.61331(16) 0.46931(15) 0.0306(8) Uani 1 1 d . U . . .
C54 C 0.5018(2) 0.62211(17) 0.53194(17) 0.0396(9) Uani 1 1 d . U . . .
H54A H 0.492191 0.586716 0.548439 0.059 Uiso 1 1 calc R U . . .
H54B H 0.468222 0.651029 0.536702 0.059 Uiso 1 1 calc R U . . .
H54C H 0.551151 0.634177 0.550471 0.059 Uiso 1 1 calc R U . . .
C55 C 0.5420(2) 0.56544(16) 0.46369(16) 0.0339(8) Uani 1 1 d . U . . .
H55A H 0.527546 0.530525 0.478125 0.051 Uiso 1 1 calc R U . . .
H55B H 0.591509 0.574739 0.484990 0.051 Uiso 1 1 calc R U . . .
H55C H 0.539019 0.560454 0.424347 0.051 Uiso 1 1 calc R U . . .
C56 C 0.4130(2) 0.59671(17) 0.44216(16) 0.0351(9) Uani 1 1 d . U . . .
H56A H 0.404829 0.590236 0.402243 0.053 Uiso 1 1 calc R U . . .
H56B H 0.381619 0.627082 0.447368 0.053 Uiso 1 1 calc R U . . .
H56C H 0.402338 0.562220 0.459553 0.053 Uiso 1 1 calc R U . . .
C57 C 0.5830(2) 0.81701(17) 0.48336(16) 0.0346(8) Uani 1 1 d . U . . .
C58 C 0.5677(3) 0.8156(2) 0.53997(19) 0.0508(12) Uani 1 1 d . U . . .
H58A H 0.515877 0.812345 0.534006 0.076 Uiso 1 1 calc R U . . .
H58B H 0.585407 0.850360 0.560432 0.076 Uiso 1 1 calc R U . . .
H58C H 0.592216 0.783254 0.561549 0.076 Uiso 1 1 calc R U . . .
C59 C 0.5470(2) 0.86993(18) 0.45210(19) 0.0444(10) Uani 1 1 d . U . . .
H59A H 0.560454 0.874161 0.417706 0.067 Uiso 1 1 calc R U . . .
H59B H 0.562831 0.903066 0.475743 0.067 Uiso 1 1 calc R U . . .
H59C H 0.494666 0.866280 0.442920 0.067 Uiso 1 1 calc R U . . .
C60 C 0.6645(2) 0.82115(18) 0.49429(18) 0.0399(9) Uani 1 1 d . U . . .
H60A H 0.687356 0.786641 0.512526 0.060 Uiso 1 1 calc R U . . .
H60B H 0.683031 0.853471 0.518493 0.060 Uiso 1 1 calc R U . . .
H60C H 0.675250 0.825988 0.458854 0.060 Uiso 1 1 calc R U . . .
C61 C 0.63599(19) 0.65760(16) 0.32054(15) 0.0309(8) Uani 1 1 d . U . . .
H61A H 0.634004 0.661711 0.359263 0.037 Uiso 1 1 calc R U . . .
H61B H 0.663327 0.690187 0.312961 0.037 Uiso 1 1 calc R U . . .
C62 C 0.67937(19) 0.60514(16) 0.31844(15) 0.0306(8) Uani 1 1 d . U . . .
C63 C 0.6525(2) 0.55188(16) 0.32399(15) 0.0304(8) Uani 1 1 d . U . . .
C64 C 0.6989(2) 0.50506(17) 0.33650(17) 0.0363(8) Uani 1 1 d . U . . .
C65 C 0.7710(2) 0.51446(19) 0.33969(17) 0.0396(9) Uani 1 1 d . U . . .
H65 H 0.802890 0.483255 0.347594 0.048 Uiso 1 1 calc R U . . .
C66 C 0.7986(2) 0.56648(19) 0.33201(17) 0.0400(9) Uani 1 1 d . U . . .
C67 C 0.7517(2) 0.61186(18) 0.32166(16) 0.0364(8) Uani 1 1 d . U . . .
H67 H 0.769135 0.648201 0.316674 0.044 Uiso 1 1 calc R U . . .
C68 C 0.6735(2) 0.44699(18) 0.3498(2) 0.0450(10) Uani 1 1 d . U . . .
C69 C 0.7345(3) 0.4035(2) 0.3639(3) 0.0627(14) Uani 1 1 d . U . . .
H69A H 0.754155 0.399883 0.332378 0.094 Uiso 1 1 calc R U . . .
H69B H 0.715798 0.367039 0.371357 0.094 Uiso 1 1 calc R U . . .
H69C H 0.772503 0.415861 0.396946 0.094 Uiso 1 1 calc R U . . .
C70 C 0.6147(3) 0.4249(2) 0.3003(2) 0.0553(12) Uani 1 1 d . U . . .
H70A H 0.574004 0.451077 0.291307 0.083 Uiso 1 1 calc R U . . .
H70B H 0.598775 0.387979 0.309483 0.083 Uiso 1 1 calc R U . . .
H70C H 0.633077 0.421272 0.268180 0.083 Uiso 1 1 calc R U . . .
C71 C 0.6460(3) 0.4520(2) 0.4012(2) 0.0533(12) Uani 1 1 d . U . . .
H71A H 0.685209 0.464777 0.433282 0.080 Uiso 1 1 calc R U . . .
H71B H 0.628921 0.415204 0.409508 0.080 Uiso 1 1 calc R U . . .
H71C H 0.606488 0.479178 0.393544 0.080 Uiso 1 1 calc R U . . .
C72 C 0.8788(2) 0.5712(2) 0.3359(2) 0.0500(11) Uani 1 1 d . U . . .
C73 C 0.9003(3) 0.6304(3) 0.3278(3) 0.084(2) Uani 1 1 d . U . . .
H73A H 0.868670 0.645219 0.292665 0.127 Uiso 1 1 calc R U . . .
H73B H 0.950086 0.630870 0.326653 0.127 Uiso 1 1 calc R U . . .
H73C H 0.896070 0.653879 0.358763 0.127 Uiso 1 1 calc R U . . .
C74 C 0.8951(3) 0.5341(3) 0.2911(2) 0.0593(14) Uani 1 1 d . U . . .
H74A H 0.880418 0.495306 0.295171 0.089 Uiso 1 1 calc R U . . .
H74B H 0.946747 0.535106 0.295431 0.089 Uiso 1 1 calc R U . . .
H74C H 0.868567 0.548234 0.254086 0.089 Uiso 1 1 calc R U . . .
C75 C 0.9244(3) 0.5483(3) 0.3930(2) 0.0632(15) Uani 1 1 d . U . . .
H75A H 0.915407 0.570893 0.422854 0.095 Uiso 1 1 calc R U . . .
H75B H 0.975476 0.550556 0.395341 0.095 Uiso 1 1 calc R U . . .
H75C H 0.911419 0.509075 0.396893 0.095 Uiso 1 1 calc R U . . .
C76 C 0.5608(2) 0.67452(15) 0.22429(14) 0.0278(7) Uani 1 1 d . U . . .
H76A H 0.595544 0.705165 0.225167 0.033 Uiso 1 1 calc R U . . .
H76B H 0.512575 0.688437 0.203154 0.033 Uiso 1 1 calc R U . . .
C77 C 0.5793(2) 0.62542(16) 0.19337(15) 0.0295(7) Uani 1 1 d . U . . .
C78 C 0.53366(19) 0.57985(15) 0.18047(15) 0.0274(7) Uani 1 1 d . U . . .
C79 C 0.5453(2) 0.53591(16) 0.14597(15) 0.0310(8) Uani 1 1 d . U . . .
C80 C 0.6056(2) 0.54148(17) 0.12754(16) 0.0348(8) Uani 1 1 d . U . . .
H80 H 0.614790 0.512462 0.104545 0.042 Uiso 1 1 calc R U . . .
C81 C 0.6536(2) 0.58638(17) 0.14027(16) 0.0338(8) Uani 1 1 d . U . . .
C82 C 0.6390(2) 0.62898(17) 0.17380(16) 0.0341(8) Uani 1 1 d . U . . .
H82 H 0.670109 0.660577 0.183317 0.041 Uiso 1 1 calc R U . . .
C83 C 0.4930(2) 0.48631(16) 0.12380(16) 0.0339(8) Uani 1 1 d . U . . .
C84 C 0.5268(3) 0.44016(19) 0.0973(2) 0.0485(11) Uani 1 1 d . U . . .
H84A H 0.537998 0.455337 0.064524 0.073 Uiso 1 1 calc R U . . .
H84B H 0.492983 0.408800 0.085904 0.073 Uiso 1 1 calc R U . . .
H84C H 0.571054 0.426804 0.124341 0.073 Uiso 1 1 calc R U . . .
C85 C 0.4287(2) 0.50928(18) 0.07834(18) 0.0417(10) Uani 1 1 d . U . . .
H85A H 0.404031 0.537624 0.094312 0.063 Uiso 1 1 calc R U . . .
H85B H 0.395465 0.478481 0.062592 0.063 Uiso 1 1 calc R U . . .
H85C H 0.445275 0.526494 0.048899 0.063 Uiso 1 1 calc R U . . .
C86 C 0.4671(2) 0.45791(17) 0.16928(17) 0.0406(9) Uani 1 1 d . U . . .
H86A H 0.508710 0.445426 0.199610 0.061 Uiso 1 1 calc R U . . .
H86B H 0.437112 0.425372 0.153462 0.061 Uiso 1 1 calc R U . . .
H86C H 0.438975 0.484796 0.183784 0.061 Uiso 1 1 calc R U . . .
C87 C 0.7170(2) 0.58852(19) 0.11607(17) 0.0384(9) Uani 1 1 d . U . . .
C88 C 0.7698(2) 0.6351(2) 0.1429(2) 0.0500(12) Uani 1 1 d . U . . .
H88A H 0.747296 0.671848 0.131588 0.075 Uiso 1 1 calc R U . . .
H88B H 0.813014 0.631823 0.130793 0.075 Uiso 1 1 calc R U . . .
H88C H 0.782911 0.631686 0.183540 0.075 Uiso 1 1 calc R U . . .
C89 C 0.6874(3) 0.6002(2) 0.05301(18) 0.0491(11) Uani 1 1 d . U . . .
H89A H 0.654858 0.569761 0.035072 0.074 Uiso 1 1 calc R U . . .
H89B H 0.727303 0.602433 0.036854 0.074 Uiso 1 1 calc R U . . .
H89C H 0.661107 0.635971 0.047047 0.074 Uiso 1 1 calc R U . . .
C90 C 0.7567(2) 0.5320(2) 0.1257(2) 0.0517(12) Uani 1 1 d . U . . .
H90A H 0.771567 0.523110 0.165569 0.078 Uiso 1 1 calc R U . . .
H90B H 0.799150 0.534366 0.112527 0.078 Uiso 1 1 calc R U . . .
H90C H 0.724644 0.502396 0.105162 0.078 Uiso 1 1 calc R U . . .
C02T C 0.3328(3) 0.7505(2) 0.4710(3) 0.0652(14) Uani 1 1 d . U . . .
H02A H 0.376397 0.726893 0.478534 0.078 Uiso 1 1 calc R U . . .
H02B H 0.291090 0.725800 0.454315 0.078 Uiso 1 1 calc R U . . .
C02X C 0.3459(3) 0.7740(2) 0.3758(2) 0.0603(13) Uani 1 1 d . U . . .
H02C H 0.307030 0.747019 0.358400 0.072 Uiso 1 1 calc R U . . .
H02D H 0.391813 0.753017 0.384302 0.072 Uiso 1 1 calc R U . . .
C03A C 0.3244(5) 0.7271(3) 0.5662(3) 0.107(3) Uani 1 1 d . U . . .
H03A H 0.282373 0.702946 0.550905 0.160 Uiso 1 1 calc R U . . .
H03B H 0.320987 0.745096 0.600360 0.160 Uiso 1 1 calc R U . . .
H03C H 0.368159 0.704228 0.574580 0.160 Uiso 1 1 calc R U . . .
C031 C 0.3468(4) 0.8184(2) 0.3329(2) 0.0768(17) Uani 1 1 d . U . . .
H03D H 0.357500 0.800678 0.301034 0.115 Uiso 1 1 calc R U . . .
H03E H 0.383689 0.846454 0.349522 0.115 Uiso 1 1 calc R U . . .
H03F H 0.299685 0.836691 0.320337 0.115 Uiso 1 1 calc R U . . .
C032 C 0.3361(3) 0.7924(2) 0.4291(2) 0.0684(14) Uani 1 1 d . U . . .
H03G H 0.375937 0.818465 0.446810 0.082 Uiso 1 1 calc R U . . .
H03H H 0.291156 0.814576 0.420282 0.082 Uiso 1 1 calc R U . . .
C037 C 0.3268(4) 0.7704(3) 0.5251(3) 0.0817(17) Uani 1 1 d . U . . .
H03I H 0.368263 0.795351 0.542048 0.098 Uiso 1 1 calc R U . . .
H03J H 0.282830 0.793580 0.518010 0.098 Uiso 1 1 calc R U . . .
C91 C 0.6547(4) 0.8945(3) 0.3285(3) 0.0849(19) Uani 1 1 d . U . . .
H91A H 0.634771 0.919134 0.296338 0.127 Uiso 1 1 calc R U . . .
H91B H 0.661456 0.915993 0.362933 0.127 Uiso 1 1 calc R U . . .
H91C H 0.621522 0.863266 0.327447 0.127 Uiso 1 1 calc R U . . .
C92 C 0.7246(4) 0.8721(4) 0.3266(3) 0.104(2) Uani 1 1 d . U . . .
H92A H 0.753695 0.904107 0.320215 0.124 Uiso 1 1 calc R U . . .
H92B H 0.749637 0.856517 0.363800 0.124 Uiso 1 1 calc R U . . .
C93 C 0.7249(4) 0.8286(3) 0.2850(3) 0.0800(17) Uani 1 1 d . U . . .
H93A H 0.697964 0.843115 0.247771 0.096 Uiso 1 1 calc R U . . .
H93B H 0.698484 0.795399 0.292541 0.096 Uiso 1 1 calc R U . . .
C94 C 0.7970(4) 0.8095(3) 0.2828(3) 0.0753(16) Uani 1 1 d . U . . .
H94A H 0.824008 0.842834 0.276534 0.090 Uiso 1 1 calc R U . . .
H94B H 0.823356 0.793817 0.319745 0.090 Uiso 1 1 calc R U . . .
C95 C 0.7975(4) 0.7666(3) 0.2396(3) 0.0753(16) Uani 1 1 d . U . . .
H95A H 0.766353 0.780033 0.203120 0.090 Uiso 1 1 calc R U . . .
H95B H 0.776333 0.731307 0.248575 0.090 Uiso 1 1 calc R U . . .
C96 C 0.8709(4) 0.7538(3) 0.2342(3) 0.0850(19) Uani 1 1 d . U . . .
H96A H 0.867775 0.721485 0.209336 0.128 Uiso 1 1 calc R U . . .
H96B H 0.903917 0.744986 0.270971 0.128 Uiso 1 1 calc R U . . .
H96C H 0.888796 0.786585 0.218696 0.128 Uiso 1 1 calc R U . . .
C97 C 1.1084(3) 0.8021(3) 0.4277(2) 0.0682(15) Uani 1 1 d . U . . .
H97A H 1.130853 0.839338 0.430805 0.102 Uiso 1 1 calc R U . . .
H97B H 1.145736 0.773325 0.440082 0.102 Uiso 1 1 calc R U . . .
H97C H 1.076193 0.800717 0.451145 0.102 Uiso 1 1 calc R U . . .
C98 C 1.0660(3) 0.7913(2) 0.3679(2) 0.0608(13) Uani 1 1 d . U . . .
H98A H 1.026205 0.818828 0.356433 0.073 Uiso 1 1 calc R U . . .
H98B H 1.044543 0.753207 0.364822 0.073 Uiso 1 1 calc R U . . .
C99 C 1.1119(3) 0.7956(2) 0.3286(2) 0.0579(12) Uani 1 1 d . U . . .
H99A H 1.149907 0.766493 0.338536 0.070 Uiso 1 1 calc R U . . .
H99B H 1.135639 0.832859 0.333198 0.070 Uiso 1 1 calc R U . . .
C100 C 1.0677(3) 0.7880(2) 0.2676(2) 0.0639(13) Uani 1 1 d . U . . .
H10D H 1.038669 0.753278 0.264231 0.077 Uiso 1 1 calc R U . . .
H10E H 1.034019 0.820043 0.256454 0.077 Uiso 1 1 calc R U . . .
C101 C 1.1122(4) 0.7843(2) 0.2280(2) 0.0679(15) Uani 1 1 d . U . . .
H10F H 1.142243 0.750011 0.236558 0.081 Uiso 1 1 calc R U . . .
H10G H 1.144755 0.817185 0.233911 0.081 Uiso 1 1 calc R U . . .
C102 C 1.0669(4) 0.7826(3) 0.1671(2) 0.083(2) Uani 1 1 d . U . . .
H10H H 1.098552 0.779748 0.143298 0.125 Uiso 1 1 calc R U . . .
H10I H 1.038286 0.817129 0.157964 0.125 Uiso 1 1 calc R U . . .
H10J H 1.034846 0.749976 0.160854 0.125 Uiso 1 1 calc R U . . .
C103 C -0.1098(6) 0.2972(5) 0.4313(5) 0.115(4) Uani 0.718(7) 1 d D U P A 1
H10K H -0.077929 0.319038 0.461744 0.172 Uiso 0.718(7) 1 calc R U P A 1
H10L H -0.112765 0.258434 0.443606 0.172 Uiso 0.718(7) 1 calc R U P A 1
H10M H -0.157838 0.314118 0.420378 0.172 Uiso 0.718(7) 1 calc R U P A 1
C104 C -0.0799(5) 0.2973(5) 0.3811(4) 0.096(3) Uani 0.718(7) 1 d D U P A 1
H10N H -0.050246 0.263029 0.383981 0.115 Uiso 0.718(7) 1 calc R U P A 1
H10O H -0.121341 0.293133 0.347240 0.115 Uiso 0.718(7) 1 calc R U P A 1
C105 C -0.0389(6) 0.3425(5) 0.3719(5) 0.091(3) Uani 0.718(7) 1 d D U P A 1
H10P H 0.001810 0.347941 0.406000 0.110 Uiso 0.718(7) 1 calc R U P A 1
H10Q H -0.069035 0.376787 0.366897 0.110 Uiso 0.718(7) 1 calc R U P A 1
C106 C -0.0078(4) 0.3385(3) 0.3214(5) 0.071(2) Uani 0.718(7) 1 d D U P A 1
H10R H 0.021852 0.304041 0.325348 0.085 Uiso 0.718(7) 1 calc R U P A 1
H10S H -0.048012 0.335020 0.286628 0.085 Uiso 0.718(7) 1 calc R U P A 1
C107 C 0.0368(5) 0.3879(4) 0.3168(5) 0.087(3) Uani 0.718(7) 1 d D U P A 1
H10T H 0.006110 0.421976 0.309254 0.105 Uiso 0.718(7) 1 calc R U P A 1
H10U H 0.074433 0.393568 0.352756 0.105 Uiso 0.718(7) 1 calc R U P A 1
C108 C 0.0704(6) 0.3811(5) 0.2729(5) 0.095(3) Uani 0.718(7) 1 d D U P A 1
H10V H 0.033588 0.372814 0.237729 0.143 Uiso 0.718(7) 1 calc R U P A 1
H10W H 0.104937 0.350022 0.282344 0.143 Uiso 0.718(7) 1 calc R U P A 1
H10X H 0.095512 0.415885 0.269009 0.143 Uiso 0.718(7) 1 calc R U P A 1
C1A C -0.0979(14) 0.3296(13) 0.4798(12) 0.110(7) Uani 0.282(7) 1 d D U P A 2
H1AA H -0.121810 0.364628 0.484872 0.165 Uiso 0.282(7) 1 calc R U P A 2
H1AB H -0.070949 0.314527 0.516292 0.165 Uiso 0.282(7) 1 calc R U P A 2
H1AC H -0.133991 0.302155 0.460131 0.165 Uiso 0.282(7) 1 calc R U P A 2
C1B C -0.0480(13) 0.3411(13) 0.4468(10) 0.101(4) Uani 0.282(7) 1 d D U P A 2
H1BA H -0.014809 0.368880 0.470492 0.121 Uiso 0.282(7) 1 calc R U P A 2
H1BB H -0.019965 0.305776 0.451545 0.121 Uiso 0.282(7) 1 calc R U P A 2
C1C C -0.0487(14) 0.3568(13) 0.3968(12) 0.095(4) Uani 0.282(7) 1 d D U P A 2
H1CA H -0.053258 0.398197 0.398910 0.114 Uiso 0.282(7) 1 calc R U P A 2
H1CB H -0.096671 0.343932 0.373965 0.114 Uiso 0.282(7) 1 calc R U P A 2
C1D C -0.0058(14) 0.3510(12) 0.3572(12) 0.083(3) Uani 0.282(7) 1 d D U P A 2
H1DA H 0.043205 0.341238 0.380662 0.100 Uiso 0.282(7) 1 calc R U P A 2
H1DB H -0.024717 0.316854 0.335270 0.100 Uiso 0.282(7) 1 calc R U P A 2
C1E C 0.0047(15) 0.3906(11) 0.3175(11) 0.092(4) Uani 0.282(7) 1 d D U P A 2
H1EA H 0.035674 0.421425 0.337860 0.110 Uiso 0.282(7) 1 calc R U P A 2
H1EB H -0.042387 0.407151 0.297259 0.110 Uiso 0.282(7) 1 calc R U P A 2
C1F C 0.0373(14) 0.3671(12) 0.2767(12) 0.077(5) Uani 0.282(7) 1 d D U P A 2
H1FA H 0.004870 0.372854 0.239042 0.115 Uiso 0.282(7) 1 calc R U P A 2
H1FB H 0.045619 0.326707 0.283593 0.115 Uiso 0.282(7) 1 calc R U P A 2
H1FC H 0.083129 0.385954 0.280274 0.115 Uiso 0.282(7) 1 calc R U P A 2
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 O3 152.60(11) . . ?
O1 Ti1 O6 94.75(10) . . ?
O1 Ti1 N1 87.72(10) . . ?
O2 Ti1 O1 100.71(11) . . ?
O2 Ti1 O3 106.10(11) . . ?
O2 Ti1 O6 129.62(11) . . ?
O2 Ti1 N1 92.83(11) . . ?
O3 Ti1 O6 72.40(10) . . ?
O3 Ti1 N1 85.50(10) . . ?
O6 Ti1 N1 135.74(11) . . ?
O3 Ti2 N2 125.31(10) . . ?
O4 Ti2 O3 91.68(10) . . ?
O4 Ti2 O5 101.65(11) . . ?
O4 Ti2 O6 152.98(11) . . ?
O4 Ti2 N2 85.87(11) . . ?
O5 Ti2 O3 143.55(11) . . ?
O5 Ti2 O6 104.46(11) . . ?
O5 Ti2 N2 89.70(11) . . ?
O6 Ti2 O3 71.18(10) . . ?
O6 Ti2 N2 87.41(10) . . ?
C3 O1 Ti1 135.9(2) . . ?
C18 O2 Ti1 129.8(2) . . ?
Ti1 O3 Ti2 101.51(10) . . ?
C33 O3 Ti1 127.4(2) . . ?
C33 O3 Ti2 125.5(2) . . ?
C48 O4 Ti2 138.5(2) . . ?
C63 O5 Ti2 136.9(2) . . ?
Ti1 O6 Ti2 102.33(10) . . ?
C78 O6 Ti1 130.6(2) . . ?
C78 O6 Ti2 119.5(2) . . ?
C1 N1 Ti1 110.76(19) . . ?
C1 N1 C31 104.9(3) . . ?
C16 N1 Ti1 108.7(2) . . ?
C16 N1 C1 107.7(3) . . ?
C16 N1 C31 110.6(3) . . ?
C31 N1 Ti1 114.0(2) . . ?
C46 N2 Ti2 109.2(2) . . ?
C61 N2 Ti2 111.8(2) . . ?
C61 N2 C46 107.1(3) . . ?
C61 N2 C76 110.8(3) . . ?
C76 N2 Ti2 112.0(2) . . ?
C76 N2 C46 105.6(3) . . ?
N1 C1 H1A 108.1 . . ?
N1 C1 H1B 108.1 . . ?
N1 C1 C2 117.0(3) . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 C7 120.9(3) . . ?
C7 C2 C1 119.0(3) . . ?
O1 C3 C2 118.7(3) . . ?
O1 C3 C4 121.7(3) . . ?
C2 C3 C4 119.6(3) . . ?
C3 C4 C8 122.0(3) . . ?
C5 C4 C3 116.8(3) . . ?
C5 C4 C8 121.1(3) . . ?
C4 C5 H5 117.5 . . ?
C4 C5 C6 124.9(3) . . ?
C6 C5 H5 117.5 . . ?
C5 C6 C12 120.1(3) . . ?
C7 C6 C5 116.6(3) . . ?
C7 C6 C12 123.2(3) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.1(3) . . ?
C6 C7 H7 119.5 . . ?
C4 C8 C10 107.4(3) . . ?
C9 C8 C4 112.1(3) . . ?
C9 C8 C10 107.5(3) . . ?
C11 C8 C4 111.5(3) . . ?
C11 C8 C9 107.7(3) . . ?
C11 C8 C10 110.5(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 C13 111.9(3) . . ?
C6 C12 C14 109.6(3) . . ?
C6 C12 C15 109.3(3) . . ?
C13 C12 C14 108.2(3) . . ?
C13 C12 C15 108.5(3) . . ?
C14 C12 C15 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 . . ?
N1 C16 H16A 107.6 . . ?
N1 C16 H16B 107.6 . . ?
N1 C16 C17 118.9(3) . . ?
H16A C16 H16B 107.0 . . ?
C17 C16 H16A 107.6 . . ?
C17 C16 H16B 107.6 . . ?
C18 C17 C16 119.7(3) . . ?
C22 C17 C16 118.8(3) . . ?
C22 C17 C18 120.2(3) . . ?
O2 C18 C17 118.1(3) . . ?
O2 C18 C19 121.6(3) . . ?
C17 C18 C19 120.3(3) . . ?
C18 C19 C23 121.7(3) . . ?
C20 C19 C18 116.5(3) . . ?
C20 C19 C23 121.6(3) . . ?
C19 C20 H20 117.7 . . ?
C21 C20 C19 124.6(4) . . ?
C21 C20 H20 117.7 . . ?
C20 C21 C27 120.0(4) . . ?
C22 C21 C20 116.4(3) . . ?
C22 C21 C27 123.4(4) . . ?
C17 C22 C21 121.4(4) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C19 C23 C26 109.7(3) . . ?
C24 C23 C19 111.1(3) . . ?
C24 C23 C26 106.8(3) . . ?
C25 C23 C19 111.7(3) . . ?
C25 C23 C24 107.7(3) . . ?
C25 C23 C26 109.7(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 C28 112.3(3) . . ?
C21 C27 C30 107.7(3) . . ?
C28 C27 C30 107.8(4) . . ?
C29 C27 C21 110.5(4) . . ?
C29 C27 C28 109.2(4) . . ?
C29 C27 C30 109.3(4) . . ?
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 . . ?
N1 C31 H31A 108.1 . . ?
N1 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C32 C31 N1 116.6(3) . . ?
C32 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 C37 120.8(3) . . ?
C37 C32 C31 119.6(3) . . ?
O3 C33 C34 122.2(3) . . ?
C32 C33 O3 117.6(3) . . ?
C32 C33 C34 120.2(3) . . ?
C33 C34 C38 122.4(3) . . ?
C35 C34 C33 117.0(3) . . ?
C35 C34 C38 120.5(3) . . ?
C34 C35 H35 117.8 . . ?
C36 C35 C34 124.3(3) . . ?
C36 C35 H35 117.8 . . ?
C35 C36 C42 119.6(3) . . ?
C37 C36 C35 116.7(3) . . ?
C37 C36 C42 123.7(3) . . ?
C32 C37 H37 119.5 . . ?
C36 C37 C32 120.9(3) . . ?
C36 C37 H37 119.5 . . ?
C39 C38 C34 111.9(3) . . ?
C39 C38 C41 108.6(3) . . ?
C40 C38 C34 111.9(3) . . ?
C40 C38 C39 106.7(3) . . ?
C40 C38 C41 110.4(3) . . ?
C41 C38 C34 107.3(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C36 111.8(3) . . ?
C43 C42 C45 107.6(3) . . ?
C44 C42 C36 109.8(3) . . ?
C44 C42 C43 108.9(3) . . ?
C44 C42 C45 109.4(3) . . ?
C45 C42 C36 109.3(3) . . ?
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 . . ?
N2 C46 H46A 108.4 . . ?
N2 C46 H46B 108.4 . . ?
N2 C46 C47 115.5(3) . . ?
H46A C46 H46B 107.5 . . ?
C47 C46 H46A 108.4 . . ?
C47 C46 H46B 108.4 . . ?
C48 C47 C46 119.8(3) . . ?
C52 C47 C46 120.0(3) . . ?
C52 C47 C48 120.1(3) . . ?
O4 C48 C47 118.4(3) . . ?
O4 C48 C49 121.7(3) . . ?
C47 C48 C49 120.0(3) . . ?
C48 C49 C53 120.8(3) . . ?
C50 C49 C48 117.1(3) . . ?
C50 C49 C53 122.0(3) . . ?
C49 C50 H50 117.9 . . ?
C51 C50 C49 124.3(3) . . ?
C51 C50 H50 117.9 . . ?
C50 C51 C52 116.8(3) . . ?
C50 C51 C57 123.4(3) . . ?
C52 C51 C57 119.7(3) . . ?
C47 C52 C51 121.7(3) . . ?
C47 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C49 C53 C54 112.1(3) . . ?
C55 C53 C49 109.1(3) . . ?
C55 C53 C54 107.7(3) . . ?
C55 C53 C56 110.4(3) . . ?
C56 C53 C49 110.4(3) . . ?
C56 C53 C54 107.1(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C51 C57 C58 111.6(3) . . ?
C51 C57 C59 111.0(3) . . ?
C58 C57 C59 107.8(3) . . ?
C60 C57 C51 109.0(3) . . ?
C60 C57 C58 108.0(3) . . ?
C60 C57 C59 109.3(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N2 C61 H61A 107.4 . . ?
N2 C61 H61B 107.4 . . ?
N2 C61 C62 119.5(3) . . ?
H61A C61 H61B 107.0 . . ?
C62 C61 H61A 107.4 . . ?
C62 C61 H61B 107.4 . . ?
C63 C62 C61 121.0(3) . . ?
C63 C62 C67 120.1(4) . . ?
C67 C62 C61 117.9(4) . . ?
O5 C63 C62 119.1(3) . . ?
O5 C63 C64 120.5(3) . . ?
C62 C63 C64 120.3(3) . . ?
C63 C64 C68 122.1(3) . . ?
C65 C64 C63 116.9(4) . . ?
C65 C64 C68 120.8(4) . . ?
C64 C65 H65 118.0 . . ?
C66 C65 C64 124.0(4) . . ?
C66 C65 H65 118.0 . . ?
C65 C66 C67 117.3(4) . . ?
C65 C66 C72 119.0(4) . . ?
C67 C66 C72 123.7(4) . . ?
C62 C67 H67 119.4 . . ?
C66 C67 C62 121.3(4) . . ?
C66 C67 H67 119.4 . . ?
C64 C68 C71 109.1(4) . . ?
C69 C68 C64 112.2(4) . . ?
C69 C68 C71 107.2(4) . . ?
C70 C68 C64 110.4(4) . . ?
C70 C68 C69 107.6(4) . . ?
C70 C68 C71 110.3(4) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C66 C72 C75 109.2(4) . . ?
C73 C72 C66 112.3(4) . . ?
C73 C72 C74 108.2(4) . . ?
C73 C72 C75 110.5(5) . . ?
C74 C72 C66 109.7(4) . . ?
C74 C72 C75 106.9(4) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N2 C76 H76A 108.4 . . ?
N2 C76 H76B 108.4 . . ?
N2 C76 C77 115.3(3) . . ?
H76A C76 H76B 107.5 . . ?
C77 C76 H76A 108.4 . . ?
C77 C76 H76B 108.4 . . ?
C78 C77 C76 119.7(3) . . ?
C78 C77 C82 120.8(3) . . ?
C82 C77 C76 119.2(3) . . ?
O6 C78 C79 122.1(3) . . ?
C77 C78 O6 117.0(3) . . ?
C77 C78 C79 120.9(3) . . ?
C78 C79 C83 124.9(3) . . ?
C80 C79 C78 116.0(3) . . ?
C80 C79 C83 118.9(3) . . ?
C79 C80 H80 117.6 . . ?
C79 C80 C81 124.9(4) . . ?
C81 C80 H80 117.6 . . ?
C80 C81 C82 116.9(3) . . ?
C80 C81 C87 120.0(3) . . ?
C82 C81 C87 123.1(4) . . ?
C77 C82 C81 120.5(4) . . ?
C77 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C84 C83 C79 112.3(3) . . ?
C84 C83 C86 106.7(3) . . ?
C85 C83 C79 107.7(3) . . ?
C85 C83 C84 107.1(3) . . ?
C85 C83 C86 109.7(3) . . ?
C86 C83 C79 113.2(3) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C81 C87 C89 108.2(3) . . ?
C81 C87 C90 109.7(4) . . ?
C88 C87 C81 111.5(3) . . ?
C88 C87 C89 108.7(4) . . ?
C88 C87 C90 108.9(4) . . ?
C90 C87 C89 109.8(4) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
H02A C02T H02B 107.1 . . ?
C032 C02T H02A 107.7 . . ?
C032 C02T H02B 107.7 . . ?
C032 C02T C037 118.5(5) . . ?
C037 C02T H02A 107.7 . . ?
C037 C02T H02B 107.7 . . ?
H02C C02X H02D 107.1 . . ?
C031 C02X H02C 107.8 . . ?
C031 C02X H02D 107.8 . . ?
C032 C02X H02C 107.8 . . ?
C032 C02X H02D 107.8 . . ?
C032 C02X C031 118.2(5) . . ?
H03A C03A H03B 109.5 . . ?
H03A C03A H03C 109.5 . . ?
H03B C03A H03C 109.5 . . ?
C037 C03A H03A 109.5 . . ?
C037 C03A H03B 109.5 . . ?
C037 C03A H03C 109.5 . . ?
C02X C031 H03D 109.5 . . ?
C02X C031 H03E 109.5 . . ?
C02X C031 H03F 109.5 . . ?
H03D C031 H03E 109.5 . . ?
H03D C031 H03F 109.5 . . ?
H03E C031 H03F 109.5 . . ?
C02T C032 C02X 119.8(5) . . ?
C02T C032 H03G 107.4 . . ?
C02T C032 H03H 107.4 . . ?
C02X C032 H03G 107.4 . . ?
C02X C032 H03H 107.4 . . ?
H03G C032 H03H 106.9 . . ?
C02T C037 H03I 108.1 . . ?
C02T C037 H03J 108.1 . . ?
C03A C037 C02T 116.7(6) . . ?
C03A C037 H03I 108.1 . . ?
C03A C037 H03J 108.1 . . ?
H03I C037 H03J 107.3 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
C91 C92 H92A 107.7 . . ?
C91 C92 H92B 107.7 . . ?
H92A C92 H92B 107.1 . . ?
C93 C92 C91 118.3(7) . . ?
C93 C92 H92A 107.7 . . ?
C93 C92 H92B 107.7 . . ?
C92 C93 H93A 108.2 . . ?
C92 C93 H93B 108.2 . . ?
C92 C93 C94 116.2(6) . . ?
H93A C93 H93B 107.4 . . ?
C94 C93 H93A 108.2 . . ?
C94 C93 H93B 108.2 . . ?
C93 C94 H94A 108.2 . . ?
C93 C94 H94B 108.2 . . ?
H94A C94 H94B 107.4 . . ?
C95 C94 C93 116.3(6) . . ?
C95 C94 H94A 108.2 . . ?
C95 C94 H94B 108.2 . . ?
C94 C95 H95A 108.6 . . ?
C94 C95 H95B 108.6 . . ?
C94 C95 C96 114.5(6) . . ?
H95A C95 H95B 107.6 . . ?
C96 C95 H95A 108.6 . . ?
C96 C95 H95B 108.6 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
C97 C98 H98A 109.1 . . ?
C97 C98 H98B 109.1 . . ?
C97 C98 C99 112.4(5) . . ?
H98A C98 H98B 107.9 . . ?
C99 C98 H98A 109.1 . . ?
C99 C98 H98B 109.1 . . ?
C98 C99 H99A 109.2 . . ?
C98 C99 H99B 109.2 . . ?
C98 C99 C100 112.2(5) . . ?
H99A C99 H99B 107.9 . . ?
C100 C99 H99A 109.2 . . ?
C100 C99 H99B 109.2 . . ?
C99 C100 H10D 108.8 . . ?
C99 C100 H10E 108.8 . . ?
H10D C100 H10E 107.7 . . ?
C101 C100 C99 113.9(5) . . ?
C101 C100 H10D 108.8 . . ?
C101 C100 H10E 108.8 . . ?
C100 C101 H10F 109.0 . . ?
C100 C101 H10G 109.0 . . ?
C100 C101 C102 113.0(6) . . ?
H10F C101 H10G 107.8 . . ?
C102 C101 H10F 109.0 . . ?
C102 C101 H10G 109.0 . . ?
C101 C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
C101 C102 H10J 109.5 . . ?
H10H C102 H10I 109.5 . . ?
H10H C102 H10J 109.5 . . ?
H10I C102 H10J 109.5 . . ?
H10K C103 H10L 109.5 . . ?
H10K C103 H10M 109.5 . . ?
H10L C103 H10M 109.5 . . ?
C104 C103 H10K 109.5 . . ?
C104 C103 H10L 109.5 . . ?
C104 C103 H10M 109.5 . . ?
C103 C104 H10N 107.1 . . ?
C103 C104 H10O 107.1 . . ?
H10N C104 H10O 106.8 . . ?
C105 C104 C103 120.8(11) . . ?
C105 C104 H10N 107.1 . . ?
C105 C104 H10O 107.1 . . ?
C104 C105 H10P 107.9 . . ?
C104 C105 H10Q 107.9 . . ?
C104 C105 C106 117.8(9) . . ?
H10P C105 H10Q 107.2 . . ?
C106 C105 H10P 107.9 . . ?
C106 C105 H10Q 107.9 . . ?
C105 C106 H10R 109.0 . . ?
C105 C106 H10S 109.0 . . ?
H10R C106 H10S 107.8 . . ?
C107 C106 C105 113.0(9) . . ?
C107 C106 H10R 109.0 . . ?
C107 C106 H10S 109.0 . . ?
C106 C107 H10T 109.2 . . ?
C106 C107 H10U 109.2 . . ?
H10T C107 H10U 107.9 . . ?
C108 C107 C106 112.1(10) . . ?
C108 C107 H10T 109.2 . . ?
C108 C107 H10U 109.2 . . ?
C107 C108 H10V 109.5 . . ?
C107 C108 H10W 109.5 . . ?
C107 C108 H10X 109.5 . . ?
H10V C108 H10W 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1A C1B H1BA 101.9 . . ?
C1A C1B H1BB 101.9 . . ?
H1BA C1B H1BB 104.7 . . ?
C1C C1B C1A 140(2) . . ?
C1C C1B H1BA 101.9 . . ?
C1C C1B H1BB 101.9 . . ?
C1B C1C H1CA 101.9 . . ?
C1B C1C H1CB 101.9 . . ?
C1B C1C C1D 140(2) . . ?
H1CA C1C H1CB 104.7 . . ?
C1D C1C H1CA 101.9 . . ?
C1D C1C H1CB 101.9 . . ?
C1C C1D H1DA 105.0 . . ?
C1C C1D H1DB 105.0 . . ?
H1DA C1D H1DB 105.8 . . ?
C1E C1D C1C 129(2) . . ?
C1E C1D H1DA 105.0 . . ?
C1E C1D H1DB 105.0 . . ?
C1D C1E H1EA 108.6 . . ?
C1D C1E H1EB 108.6 . . ?
C1D C1E C1F 115(2) . . ?
H1EA C1E H1EB 107.6 . . ?
C1F C1E H1EA 108.6 . . ?
C1F C1E H1EB 108.6 . . ?
C1E C1F H1FA 109.5 . . ?
C1E C1F H1FB 109.5 . . ?
C1E C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.904(2) . ?
Ti1 O2 1.885(3) . ?
Ti1 O3 2.046(2) . ?
Ti1 O6 2.062(3) . ?
Ti1 N1 2.216(3) . ?
Ti2 O3 2.104(3) . ?
Ti2 O4 1.895(2) . ?
Ti2 O5 1.898(3) . ?
Ti2 O6 2.064(2) . ?
Ti2 N2 2.208(3) . ?
O1 C3 1.341(4) . ?
O2 C18 1.366(4) . ?
O3 C33 1.391(4) . ?
O4 C48 1.345(4) . ?
O5 C63 1.355(4) . ?
O6 C78 1.391(4) . ?
N1 C1 1.495(4) . ?
N1 C16 1.494(4) . ?
N1 C31 1.501(4) . ?
N2 C46 1.501(4) . ?
N2 C61 1.492(5) . ?
N2 C76 1.499(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.505(5) . ?
C2 C3 1.398(5) . ?
C2 C7 1.401(5) . ?
C3 C4 1.420(5) . ?
C4 C5 1.394(5) . ?
C4 C8 1.538(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(5) . ?
C6 C7 1.391(5) . ?
C6 C12 1.529(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.537(5) . ?
C8 C10 1.542(5) . ?
C8 C11 1.532(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.532(5) . ?
C12 C14 1.532(6) . ?
C12 C15 1.536(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 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.509(5) . ?
C17 C18 1.405(5) . ?
C17 C22 1.387(5) . ?
C18 C19 1.405(5) . ?
C19 C20 1.400(5) . ?
C19 C23 1.538(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(5) . ?
C21 C22 1.396(5) . ?
C21 C27 1.527(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.537(5) . ?
C23 C25 1.517(6) . ?
C23 C26 1.539(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.528(6) . ?
C27 C29 1.520(6) . ?
C27 C30 1.538(6) . ?
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 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.498(5) . ?
C32 C33 1.388(5) . ?
C32 C37 1.399(5) . ?
C33 C34 1.402(5) . ?
C34 C35 1.399(5) . ?
C34 C38 1.541(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(5) . ?
C36 C37 1.391(5) . ?
C36 C42 1.538(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.531(5) . ?
C38 C40 1.531(5) . ?
C38 C41 1.539(5) . ?
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 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.531(5) . ?
C42 C44 1.528(6) . ?
C42 C45 1.534(6) . ?
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 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.506(5) . ?
C47 C48 1.403(5) . ?
C47 C52 1.382(5) . ?
C48 C49 1.406(5) . ?
C49 C50 1.394(5) . ?
C49 C53 1.539(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(5) . ?
C51 C52 1.390(5) . ?
C51 C57 1.535(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.542(5) . ?
C53 C55 1.534(5) . ?
C53 C56 1.537(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.537(5) . ?
C57 C59 1.538(6) . ?
C57 C60 1.533(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.516(5) . ?
C62 C63 1.393(5) . ?
C62 C67 1.397(5) . ?
C63 C64 1.409(5) . ?
C64 C65 1.402(6) . ?
C64 C68 1.536(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.385(6) . ?
C66 C67 1.388(6) . ?
C66 C72 1.539(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.536(6) . ?
C68 C70 1.514(7) . ?
C68 C71 1.544(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.500(8) . ?
C72 C74 1.537(7) . ?
C72 C75 1.545(7) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.504(5) . ?
C77 C78 1.378(5) . ?
C77 C82 1.394(5) . ?
C78 C79 1.418(5) . ?
C79 C80 1.391(5) . ?
C79 C83 1.550(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.392(6) . ?
C81 C82 1.399(5) . ?
C81 C87 1.532(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.530(5) . ?
C83 C85 1.525(6) . ?
C83 C86 1.536(5) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.527(6) . ?
C87 C89 1.543(6) . ?
C87 C90 1.533(6) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C02T H02A 0.9900 . ?
C02T H02B 0.9900 . ?
C02T C032 1.464(7) . ?
C02T C037 1.475(8) . ?
C02X H02C 0.9900 . ?
C02X H02D 0.9900 . ?
C02X C031 1.512(8) . ?
C02X C032 1.475(7) . ?
C03A H03A 0.9800 . ?
C03A H03B 0.9800 . ?
C03A H03C 0.9800 . ?
C03A C037 1.468(9) . ?
C031 H03D 0.9800 . ?
C031 H03E 0.9800 . ?
C031 H03F 0.9800 . ?
C032 H03G 0.9900 . ?
C032 H03H 0.9900 . ?
C037 H03I 0.9900 . ?
C037 H03J 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C92 1.477(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.470(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.493(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.492(8) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.508(8) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 C98 1.509(8) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.520(7) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.530(7) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C100 C101 1.502(7) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C101 C102 1.525(8) . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C103 H10M 0.9800 . ?
C103 C104 1.536(14) . ?
C104 H10N 0.9900 . ?
C104 H10O 0.9900 . ?
C104 C105 1.399(15) . ?
C105 H10P 0.9900 . ?
C105 H10Q 0.9900 . ?
C105 C106 1.562(14) . ?
C106 H10R 0.9900 . ?
C106 H10S 0.9900 . ?
C106 C107 1.486(12) . ?
C107 H10T 0.9900 . ?
C107 H10U 0.9900 . ?
C107 C108 1.450(13) . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.48(2) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.31(2) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.48(2) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1E 1.428(19) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C1F 1.467(19) . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 O1 C3 C2 34.0(5) . . . . ?
Ti1 O1 C3 C4 -146.4(3) . . . . ?
Ti1 O2 C18 C17 31.7(5) . . . . ?
Ti1 O2 C18 C19 -150.1(3) . . . . ?
Ti1 O3 C33 C32 -49.6(4) . . . . ?
Ti1 O3 C33 C34 131.8(3) . . . . ?
Ti1 O6 C78 C77 89.6(4) . . . . ?
Ti1 O6 C78 C79 -90.6(4) . . . . ?
Ti1 N1 C1 C2 58.8(3) . . . . ?
Ti1 N1 C16 C17 48.1(3) . . . . ?
Ti1 N1 C31 C32 -56.0(4) . . . . ?
Ti2 O3 C33 C32 99.0(3) . . . . ?
Ti2 O3 C33 C34 -79.6(4) . . . . ?
Ti2 O4 C48 C47 28.9(5) . . . . ?
Ti2 O4 C48 C49 -150.3(3) . . . . ?
Ti2 O5 C63 C62 20.4(5) . . . . ?
Ti2 O5 C63 C64 -162.0(3) . . . . ?
Ti2 O6 C78 C77 -54.2(4) . . . . ?
Ti2 O6 C78 C79 125.5(3) . . . . ?
Ti2 N2 C46 C47 66.1(3) . . . . ?
Ti2 N2 C61 C62 50.8(4) . . . . ?
Ti2 N2 C76 C77 -50.9(3) . . . . ?
O1 Ti1 O2 C18 -122.4(3) . . . . ?
O1 C3 C4 C5 -178.8(3) . . . . ?
O1 C3 C4 C8 4.8(5) . . . . ?
O2 C18 C19 C20 174.8(3) . . . . ?
O2 C18 C19 C23 -11.0(6) . . . . ?
O3 Ti1 O2 C18 51.9(3) . . . . ?
O3 Ti2 O4 C48 -133.6(3) . . . . ?
O3 Ti2 O5 C63 149.5(3) . . . . ?
O3 C33 C34 C35 177.3(3) . . . . ?
O3 C33 C34 C38 -4.4(5) . . . . ?
O4 Ti2 O5 C63 -101.3(3) . . . . ?
O4 C48 C49 C50 -177.7(3) . . . . ?
O4 C48 C49 C53 4.9(5) . . . . ?
O5 Ti2 O4 C48 80.5(4) . . . . ?
O5 C63 C64 C65 178.8(3) . . . . ?
O5 C63 C64 C68 -4.9(6) . . . . ?
O6 Ti1 O2 C18 132.1(3) . . . . ?
O6 Ti2 O4 C48 -84.3(4) . . . . ?
O6 Ti2 O5 C63 71.7(4) . . . . ?
O6 C78 C79 C80 -178.5(3) . . . . ?
O6 C78 C79 C83 7.2(6) . . . . ?
N1 Ti1 O2 C18 -34.2(3) . . . . ?
N1 C1 C2 C3 -53.9(4) . . . . ?
N1 C1 C2 C7 130.6(3) . . . . ?
N1 C16 C17 C18 -64.5(4) . . . . ?
N1 C16 C17 C22 128.3(3) . . . . ?
N1 C31 C32 C33 59.3(5) . . . . ?
N1 C31 C32 C37 -126.4(4) . . . . ?
N2 Ti2 O4 C48 -8.3(3) . . . . ?
N2 Ti2 O5 C63 -15.5(3) . . . . ?
N2 C46 C47 C48 -49.3(5) . . . . ?
N2 C46 C47 C52 131.2(3) . . . . ?
N2 C61 C62 C63 -53.2(5) . . . . ?
N2 C61 C62 C67 138.9(3) . . . . ?
N2 C76 C77 C78 66.1(5) . . . . ?
N2 C76 C77 C82 -119.6(4) . . . . ?
C1 N1 C16 C17 168.2(3) . . . . ?
C1 N1 C31 C32 -177.3(3) . . . . ?
C1 C2 C3 O1 5.0(5) . . . . ?
C1 C2 C3 C4 -174.6(3) . . . . ?
C1 C2 C7 C6 173.1(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C4 C8 -175.6(3) . . . . ?
C3 C2 C7 C6 -2.3(5) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C3 C4 C8 C9 -177.0(4) . . . . ?
C3 C4 C8 C10 65.1(4) . . . . ?
C3 C4 C8 C11 -56.2(5) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C4 C5 C6 C12 -179.1(4) . . . . ?
C5 C4 C8 C9 6.7(5) . . . . ?
C5 C4 C8 C10 -111.1(4) . . . . ?
C5 C4 C8 C11 127.6(4) . . . . ?
C5 C6 C7 C2 2.0(5) . . . . ?
C5 C6 C12 C13 178.7(3) . . . . ?
C5 C6 C12 C14 58.7(4) . . . . ?
C5 C6 C12 C15 -61.1(5) . . . . ?
C7 C2 C3 O1 -179.6(3) . . . . ?
C7 C2 C3 C4 0.8(5) . . . . ?
C7 C6 C12 C13 0.1(5) . . . . ?
C7 C6 C12 C14 -119.9(4) . . . . ?
C7 C6 C12 C15 120.3(4) . . . . ?
C8 C4 C5 C6 175.4(3) . . . . ?
C12 C6 C7 C2 -179.3(3) . . . . ?
C16 N1 C1 C2 -60.0(4) . . . . ?
C16 N1 C31 C32 66.8(4) . . . . ?
C16 C17 C18 O2 19.8(5) . . . . ?
C16 C17 C18 C19 -158.5(3) . . . . ?
C16 C17 C22 C21 163.3(3) . . . . ?
C17 C18 C19 C20 -7.0(5) . . . . ?
C17 C18 C19 C23 167.2(3) . . . . ?
C18 C17 C22 C21 -3.8(6) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?
C18 C19 C23 C24 -171.3(4) . . . . ?
C18 C19 C23 C25 68.4(5) . . . . ?
C18 C19 C23 C26 -53.4(5) . . . . ?
C19 C20 C21 C22 3.2(6) . . . . ?
C19 C20 C21 C27 178.6(4) . . . . ?
C20 C19 C23 C24 2.7(5) . . . . ?
C20 C19 C23 C25 -117.6(4) . . . . ?
C20 C19 C23 C26 120.5(4) . . . . ?
C20 C21 C22 C17 -1.9(5) . . . . ?
C20 C21 C27 C28 178.2(4) . . . . ?
C20 C21 C27 C29 56.0(5) . . . . ?
C20 C21 C27 C30 -63.4(5) . . . . ?
C22 C17 C18 O2 -173.2(3) . . . . ?
C22 C17 C18 C19 8.5(5) . . . . ?
C22 C21 C27 C28 -6.8(6) . . . . ?
C22 C21 C27 C29 -128.9(4) . . . . ?
C22 C21 C27 C30 111.7(5) . . . . ?
C23 C19 C20 C21 -173.0(4) . . . . ?
C27 C21 C22 C17 -177.1(4) . . . . ?
C31 N1 C1 C2 -177.8(3) . . . . ?
C31 N1 C16 C17 -77.7(4) . . . . ?
C31 C32 C33 O3 -3.9(5) . . . . ?
C31 C32 C33 C34 174.8(3) . . . . ?
C31 C32 C37 C36 -173.6(3) . . . . ?
C32 C33 C34 C35 -1.2(5) . . . . ?
C32 C33 C34 C38 177.0(3) . . . . ?
C33 C32 C37 C36 0.6(6) . . . . ?
C33 C34 C35 C36 0.9(6) . . . . ?
C33 C34 C38 C39 171.3(4) . . . . ?
C33 C34 C38 C40 51.5(5) . . . . ?
C33 C34 C38 C41 -69.7(4) . . . . ?
C34 C35 C36 C37 0.2(6) . . . . ?
C34 C35 C36 C42 -176.9(4) . . . . ?
C35 C34 C38 C39 -10.5(5) . . . . ?
C35 C34 C38 C40 -130.2(4) . . . . ?
C35 C34 C38 C41 108.5(4) . . . . ?
C35 C36 C37 C32 -1.0(5) . . . . ?
C35 C36 C42 C43 -174.6(4) . . . . ?
C35 C36 C42 C44 64.3(5) . . . . ?
C35 C36 C42 C45 -55.7(5) . . . . ?
C37 C32 C33 O3 -178.1(3) . . . . ?
C37 C32 C33 C34 0.5(5) . . . . ?
C37 C36 C42 C43 8.4(5) . . . . ?
C37 C36 C42 C44 -112.6(4) . . . . ?
C37 C36 C42 C45 127.4(4) . . . . ?
C38 C34 C35 C36 -177.4(4) . . . . ?
C42 C36 C37 C32 176.1(3) . . . . ?
C46 N2 C61 C62 170.4(3) . . . . ?
C46 N2 C76 C77 -169.7(3) . . . . ?
C46 C47 C48 O4 -0.9(5) . . . . ?
C46 C47 C48 C49 178.3(3) . . . . ?
C46 C47 C52 C51 178.5(3) . . . . ?
C47 C48 C49 C50 3.1(5) . . . . ?
C47 C48 C49 C53 -174.2(3) . . . . ?
C48 C47 C52 C51 -1.0(6) . . . . ?
C48 C49 C50 C51 -0.9(5) . . . . ?
C48 C49 C53 C54 178.2(3) . . . . ?
C48 C49 C53 C55 59.0(4) . . . . ?
C48 C49 C53 C56 -62.5(4) . . . . ?
C49 C50 C51 C52 -2.1(6) . . . . ?
C49 C50 C51 C57 -178.8(3) . . . . ?
C50 C49 C53 C54 1.0(5) . . . . ?
C50 C49 C53 C55 -118.2(4) . . . . ?
C50 C49 C53 C56 120.3(4) . . . . ?
C50 C51 C52 C47 3.1(5) . . . . ?
C50 C51 C57 C58 -13.2(5) . . . . ?
C50 C51 C57 C59 -133.6(4) . . . . ?
C50 C51 C57 C60 105.9(4) . . . . ?
C52 C47 C48 O4 178.6(3) . . . . ?
C52 C47 C48 C49 -2.2(5) . . . . ?
C52 C51 C57 C58 170.1(4) . . . . ?
C52 C51 C57 C59 49.8(5) . . . . ?
C52 C51 C57 C60 -70.7(5) . . . . ?
C53 C49 C50 C51 176.4(3) . . . . ?
C57 C51 C52 C47 179.9(3) . . . . ?
C61 N2 C46 C47 -55.2(4) . . . . ?
C61 N2 C76 C77 74.7(4) . . . . ?
C61 C62 C63 O5 14.2(5) . . . . ?
C61 C62 C63 C64 -163.4(3) . . . . ?
C61 C62 C67 C66 166.0(4) . . . . ?
C62 C63 C64 C65 -3.6(6) . . . . ?
C62 C63 C64 C68 172.7(4) . . . . ?
C63 C62 C67 C66 -1.9(6) . . . . ?
C63 C64 C65 C66 0.8(6) . . . . ?
C63 C64 C68 C69 -178.1(4) . . . . ?
C63 C64 C68 C70 61.9(5) . . . . ?
C63 C64 C68 C71 -59.5(5) . . . . ?
C64 C65 C66 C67 1.3(6) . . . . ?
C64 C65 C66 C72 -179.3(4) . . . . ?
C65 C64 C68 C69 -2.0(6) . . . . ?
C65 C64 C68 C70 -122.0(4) . . . . ?
C65 C64 C68 C71 116.6(4) . . . . ?
C65 C66 C67 C62 -0.8(6) . . . . ?
C65 C66 C72 C73 -178.8(5) . . . . ?
C65 C66 C72 C74 60.9(5) . . . . ?
C65 C66 C72 C75 -56.0(6) . . . . ?
C67 C62 C63 O5 -178.2(3) . . . . ?
C67 C62 C63 C64 4.2(6) . . . . ?
C67 C66 C72 C73 0.5(7) . . . . ?
C67 C66 C72 C74 -119.8(5) . . . . ?
C67 C66 C72 C75 123.3(5) . . . . ?
C68 C64 C65 C66 -175.5(4) . . . . ?
C72 C66 C67 C62 179.9(4) . . . . ?
C76 N2 C46 C47 -173.3(3) . . . . ?
C76 N2 C61 C62 -74.9(4) . . . . ?
C76 C77 C78 O6 -7.4(5) . . . . ?
C76 C77 C78 C79 172.8(3) . . . . ?
C76 C77 C82 C81 -173.7(4) . . . . ?
C77 C78 C79 C80 1.3(6) . . . . ?
C77 C78 C79 C83 -173.0(4) . . . . ?
C78 C77 C82 C81 0.4(6) . . . . ?
C78 C79 C80 C81 -0.4(6) . . . . ?
C78 C79 C83 C84 -169.0(4) . . . . ?
C78 C79 C83 C85 73.3(5) . . . . ?
C78 C79 C83 C86 -48.1(5) . . . . ?
C79 C80 C81 C82 -0.5(6) . . . . ?
C79 C80 C81 C87 -178.3(4) . . . . ?
C80 C79 C83 C84 16.8(5) . . . . ?
C80 C79 C83 C85 -100.9(4) . . . . ?
C80 C79 C83 C86 137.7(4) . . . . ?
C80 C81 C82 C77 0.5(6) . . . . ?
C80 C81 C87 C88 -170.0(4) . . . . ?
C80 C81 C87 C89 70.4(5) . . . . ?
C80 C81 C87 C90 -49.3(5) . . . . ?
C82 C77 C78 O6 178.4(3) . . . . ?
C82 C77 C78 C79 -1.4(6) . . . . ?
C82 C81 C87 C88 12.3(6) . . . . ?
C82 C81 C87 C89 -107.3(5) . . . . ?
C82 C81 C87 C90 133.0(4) . . . . ?
C83 C79 C80 C81 174.3(4) . . . . ?
C87 C81 C82 C77 178.2(4) . . . . ?
C031 C02X C032 C02T 178.1(6) . . . . ?
C032 C02T C037 C03A -179.4(7) . . . . ?
C037 C02T C032 C02X 176.7(6) . . . . ?
C91 C92 C93 C94 176.9(6) . . . . ?
C92 C93 C94 C95 -178.2(6) . . . . ?
C93 C94 C95 C96 172.9(6) . . . . ?
C97 C98 C99 C100 -176.6(4) . . . . ?
C98 C99 C100 C101 -172.3(4) . . . . ?
C99 C100 C101 C102 -174.3(5) . . . . ?
C103 C104 C105 C106 177.6(8) . . . . ?
C104 C105 C106 C107 -178.1(9) . . . . ?
C105 C106 C107 C108 174.8(8) . . . . ?
C1A C1B C1C C1D -152(4) . . . . ?
C1B C1C C1D C1E -146(5) . . . . ?
C1C C1D C1E C1F -167(3) . . . . ?
