data_ls878
_audit_creation_date               2020-07-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C48 H70 N6 O2 Ti'
_chemical_formula_sum              'C48 H70 N6 O2 Ti'
_chemical_formula_weight           811.00
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ti' 'Ti' 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     11.006(2)
_cell_length_b                     14.517(3)
_cell_length_c                     16.170(3)
_cell_angle_alpha                  67.282(5)
_cell_angle_beta                   77.986(6)
_cell_angle_gamma                  89.059(6)
_cell_volume                       2325.0(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9899
_cell_measurement_temperature      273.15
_cell_measurement_theta_max        28.302
_cell_measurement_theta_min        2.348
_shelx_estimated_absorpt_T_max     0.980
_shelx_estimated_absorpt_T_min     0.921
_exptl_absorpt_coefficient_mu      0.227
_exptl_absorpt_correction_T_max    0.7457
_exptl_absorpt_correction_T_min    0.6894
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0475 before and 0.0420 after correction.
The Ratio of minimum to maximum transmission is 0.9245.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.158
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         irregular
_exptl_crystal_F_000               876
_exptl_crystal_size_max            0.37
_exptl_crystal_size_mid            0.287
_exptl_crystal_size_min            0.09
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0357
_diffrn_reflns_av_unetI/netI       0.0309
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.995
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -21
_diffrn_reflns_number              52373
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.995
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           28.355
_diffrn_reflns_theta_min           1.525
_diffrn_ambient_temperature        273.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.995
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_source_current             30.0
_diffrn_source_power               1.35
_diffrn_source_voltage             45.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  9593
_reflns_number_total               11577
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.991
_refine_diff_density_min           -0.350
_refine_diff_density_rms           0.050
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.019
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       530
_refine_ls_number_reflns           11577
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0544
_refine_ls_R_factor_gt             0.0413
_refine_ls_restrained_S_all        1.019
_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)+(0.0446P)²+1.4652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0993
_refine_ls_wR_factor_ref           0.1061
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00R(H00R), C00V(H00V), C00Z(H00Z), C014(H014)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00K(H00K), C00O(H00O), C00P(H00P), C00S(H00S), C00T(H00T),
 C00W(H00W), C00Y(H00Y), C012(H012), C013(H013), C016(H016), C017(H017),
 C018(H018), C01C(H01S), C01E(H01W), C01G(H01Z)
2.c Idealised Me refined as rotating group:
 C00F(H00A,H00B,H00C), C00U(H00D,H00E,H00F), C00X(H00H,H00J,H00L), C010(H01A,
 H01B,H01C), C011(H01D,H01E,H01F), C015(H01G,H01H,H01I), C019(H01J,H01K,H01L),
 C01A(H01M,H01N,H01O), C01B(H01P,H01Q,H01R), C01D(H01T,H01U,H01V), C01F(H01X,
 H01Y,H), C01H(H01,HA,HB), C01I(H1,HC,HD), C01J(H2,HE,HF), C01K(H3,HG,HH),
 C01L(H4,HI,HJ)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 Ti01 Ti 0.72193(2) 0.76380(2) 0.68612(2) 0.01241(6) Uani 1 1 d . . . . .
 O002 O 0.52642(9) 0.75865(7) 0.71830(7) 0.01443(19) Uani 1 1 d . . . . .
 O003 O 0.69287(9) 0.60383(7) 0.76407(7) 0.0158(2) Uani 1 1 d . . . . .
 N004 N 0.72224(11) 0.67179(9) 0.61395(8) 0.0146(2) Uani 1 1 d . . . . .
 N005 N 0.63370(10) 0.78208(9) 0.80928(8) 0.0135(2) Uani 1 1 d . . . . .
 N006 N 0.40946(11) 0.75691(10) 0.85322(8) 0.0169(2) Uani 1 1 d . . . . .
 N007 N 0.73096(12) 0.89169(9) 0.58570(9) 0.0187(2) Uani 1 1 d . . . . .
 N008 N 0.88894(11) 0.77090(10) 0.70075(9) 0.0194(3) Uani 1 1 d . . . . .
 N009 N 0.67649(12) 0.49246(9) 0.69775(9) 0.0185(2) Uani 1 1 d . . . . .
 C00A C 0.52209(12) 0.76703(10) 0.79599(9) 0.0129(2) Uani 1 1 d . . . . .
 C00B C 0.69646(12) 0.58787(10) 0.69068(10) 0.0149(3) Uani 1 1 d . . . . .
 C00C C 0.66283(12) 0.81292(10) 0.87676(9) 0.0142(3) Uani 1 1 d . . . . .
 C00D C 0.72704(12) 0.74799(11) 0.94118(10) 0.0157(3) Uani 1 1 d . . . . .
 C00E C 0.75057(14) 0.35122(11) 0.81613(10) 0.0187(3) Uani 1 1 d . . . . .
 C00F C 0.39196(13) 0.75314(12) 0.94681(10) 0.0194(3) Uani 1 1 d . . . . .
 H00A H 0.462956 0.726247 0.971487 0.029 Uiso 1 1 calc R U . . .
 H00B H 0.318441 0.711227 0.984607 0.029 Uiso 1 1 calc R U . . .
 H00C H 0.383021 0.819485 0.945684 0.029 Uiso 1 1 calc R U . . .
 C00G C 0.75954(13) 0.77969(12) 1.00537(10) 0.0205(3) Uani 1 1 d . . . . .
 H00G H 0.801651 0.737681 1.048222 0.025 Uiso 1 1 calc R U . . .
 C00H C 0.63474(13) 0.90857(11) 0.87576(10) 0.0172(3) Uani 1 1 d . . . . .
 C00I C 0.75785(13) 0.64612(11) 0.93900(10) 0.0171(3) Uani 1 1 d . . . . .
 H00I H 0.783767 0.655641 0.874298 0.021 Uiso 1 1 calc R U . . .
 C00J C 0.71487(14) 0.68385(10) 0.52332(10) 0.0176(3) Uani 1 1 d . . . . .
 C00K C 0.75312(15) 0.24924(11) 0.83482(11) 0.0220(3) Uani 1 1 d . . . . .
 H00K H 0.684964 0.215195 0.831069 0.026 Uiso 1 1 calc R U . . .
 C00L C 0.82736(15) 0.70494(11) 0.45615(10) 0.0221(3) Uani 1 1 d . . . . .
 C00M C 0.29614(13) 0.75881(12) 0.81672(11) 0.0199(3) Uani 1 1 d . . . . .
 H00M H 0.324313 0.763962 0.753371 0.024 Uiso 1 1 calc R U . . .
 C00N C 0.23018(13) 0.85258(12) 0.81185(10) 0.0192(3) Uani 1 1 d . . . . .
 C00O C 0.66898(15) 0.93611(12) 0.94206(11) 0.0225(3) Uani 1 1 d . . . . .
 H00O H 0.650150 0.998478 0.942884 0.027 Uiso 1 1 calc R U . . .
 C00P C 0.73037(15) 0.87266(13) 1.00667(11) 0.0239(3) Uani 1 1 d . . . . .
 H00P H 0.751806 0.892228 1.050460 0.029 Uiso 1 1 calc R U . . .
 C00Q C 0.59910(15) 0.67869(11) 0.50052(11) 0.0212(3) Uani 1 1 d . . . . .
 C00R C 0.57383(15) 0.98210(11) 0.80243(10) 0.0215(3) Uani 1 1 d . . . . .
 H00R H 0.531811 0.943357 0.777231 0.026 Uiso 1 1 calc R U . . .
 C00S C 0.59951(18) 0.68639(12) 0.41137(12) 0.0304(4) Uani 1 1 d . . . . .
 H00S H 0.524061 0.682798 0.395070 0.037 Uiso 1 1 calc R U . . .
 C00T C 0.85379(16) 0.40026(12) 0.82247(12) 0.0268(3) Uani 1 1 d . . . . .
 H00T H 0.853780 0.468288 0.810476 0.032 Uiso 1 1 calc R U . . .
 C00U C 0.64323(14) 0.57116(11) 0.98153(11) 0.0227(3) Uani 1 1 d . . . . .
 H00D H 0.613999 0.561314 1.044782 0.034 Uiso 1 1 calc R U . . .
 H00E H 0.665335 0.508442 0.977724 0.034 Uiso 1 1 calc R U . . .
 H00F H 0.578644 0.596814 0.948696 0.034 Uiso 1 1 calc R U . . .
 C00V C 0.95037(15) 0.71957(12) 0.47950(11) 0.0236(3) Uani 1 1 d . . . . .
 H00V H 0.932303 0.743728 0.529312 0.028 Uiso 1 1 calc R U . . .
 C00W C 0.13551(14) 0.85661(12) 0.88234(11) 0.0231(3) Uani 1 1 d . . . . .
 H00W H 0.108593 0.799222 0.935187 0.028 Uiso 1 1 calc R U . . .
 C00X C 0.97184(14) 0.69008(13) 0.70946(12) 0.0263(3) Uani 1 1 d . . . . .
 H00H H 0.977632 0.656902 0.772491 0.039 Uiso 1 1 calc R U . . .
 H00J H 1.053026 0.717070 0.672014 0.039 Uiso 1 1 calc R U . . .
 H00L H 0.939532 0.642980 0.689632 0.039 Uiso 1 1 calc R U . . .
 C00Y C 0.85647(16) 0.19764(12) 0.85906(11) 0.0258(3) Uani 1 1 d . . . . .
 H00Y H 0.856981 0.129583 0.871237 0.031 Uiso 1 1 calc R U . . .
 C00Z C 0.47606(15) 0.66741(12) 0.56861(12) 0.0247(3) Uani 1 1 d . . . . .
 H00Z H 0.494920 0.670463 0.624155 0.030 Uiso 1 1 calc R U . . .
 C010 C 0.47568(16) 1.04084(12) 0.83978(12) 0.0276(3) Uani 1 1 d . . . . .
 H01A H 0.514865 1.081646 0.862822 0.041 Uiso 1 1 calc R U . . .
 H01B H 0.413321 0.994851 0.888540 0.041 Uiso 1 1 calc R U . . .
 H01C H 0.437447 1.082757 0.791336 0.041 Uiso 1 1 calc R U . . .
 C011 C 0.84491(16) 0.95105(12) 0.52622(11) 0.0271(3) Uani 1 1 d . . . . .
 H01D H 0.915640 0.920103 0.548829 0.041 Uiso 1 1 calc R U . . .
 H01E H 0.842664 1.017341 0.525866 0.041 Uiso 1 1 calc R U . . .
 H01F H 0.851312 0.954731 0.464889 0.041 Uiso 1 1 calc R U . . .
 C012 C 0.26871(15) 0.94018(13) 0.73340(11) 0.0257(3) Uani 1 1 d . . . . .
 H012 H 0.331778 0.938682 0.685794 0.031 Uiso 1 1 calc R U . . .
 C013 C 0.95798(16) 0.24712(13) 0.86504(11) 0.0277(3) Uani 1 1 d . . . . .
 H013 H 1.026931 0.212665 0.881404 0.033 Uiso 1 1 calc R U . . .
 C014 C 0.63910(14) 0.41131(11) 0.79158(11) 0.0224(3) Uani 1 1 d . . . . .
 H014 H 0.616924 0.444345 0.834749 0.027 Uiso 1 1 calc R U . . .
 C015 C 0.70809(16) 0.46014(12) 0.62145(11) 0.0244(3) Uani 1 1 d . . . . .
 H01G H 0.633505 0.450054 0.603145 0.037 Uiso 1 1 calc R U . . .
 H01H H 0.748371 0.398556 0.640368 0.037 Uiso 1 1 calc R U . . .
 H01I H 0.763215 0.510544 0.570609 0.037 Uiso 1 1 calc R U . . .
 C016 C 0.95657(17) 0.34865(14) 0.84649(13) 0.0319(4) Uani 1 1 d . . . . .
 H016 H 1.025054 0.382378 0.850192 0.038 Uiso 1 1 calc R U . . .
 C017 C 0.12040(16) 1.03208(14) 0.79585(13) 0.0311(4) Uani 1 1 d . . . . .
 H017 H 0.083706 1.091667 0.790633 0.037 Uiso 1 1 calc R U . . .
 C018 C 0.08103(16) 0.94615(14) 0.87405(12) 0.0295(4) Uani 1 1 d . . . . .
 H018 H 0.017824 0.948174 0.921345 0.035 Uiso 1 1 calc R U . . .
 C019 C 0.86555(14) 0.60173(12) 0.98511(12) 0.0247(3) Uani 1 1 d . . . . .
 H01J H 0.934564 0.651024 0.961918 0.037 Uiso 1 1 calc R U . . .
 H01K H 0.890662 0.544305 0.971957 0.037 Uiso 1 1 calc R U . . .
 H01L H 0.838894 0.582066 1.050347 0.037 Uiso 1 1 calc R U . . .
 C01A C 0.62500(16) 0.93835(13) 0.54876(12) 0.0329(4) Uani 1 1 d . . . . .
 H01M H 0.632629 0.939486 0.488135 0.049 Uiso 1 1 calc R U . . .
 H01N H 0.623341 1.005609 0.545990 0.049 Uiso 1 1 calc R U . . .
 H01O H 0.549289 0.900676 0.587836 0.049 Uiso 1 1 calc R U . . .
 C01B C 0.21635(15) 0.66146(12) 0.86902(12) 0.0268(3) Uani 1 1 d . . . . .
 H01P H 0.189533 0.652051 0.932345 0.040 Uiso 1 1 calc R U . . .
 H01Q H 0.264013 0.606842 0.864833 0.040 Uiso 1 1 calc R U . . .
 H01R H 0.144891 0.663767 0.843059 0.040 Uiso 1 1 calc R U . . .
 C01C C 0.21455(17) 1.02921(14) 0.72536(12) 0.0306(4) Uani 1 1 d . . . . .
 H01S H 0.241343 1.086892 0.672765 0.037 Uiso 1 1 calc R U . . .
 C01D C 0.93932(15) 0.84713(14) 0.72501(12) 0.0283(4) Uani 1 1 d . . . . .
 H01T H 0.884531 0.900560 0.717003 0.042 Uiso 1 1 calc R U . . .
 H01U H 1.019976 0.872995 0.686030 0.042 Uiso 1 1 calc R U . . .
 H01V H 0.946570 0.817943 0.787965 0.042 Uiso 1 1 calc R U . . .
 C01E C 0.82161(19) 0.70952(13) 0.36894(11) 0.0313(4) Uani 1 1 d . . . . .
 H01W H 0.894959 0.719728 0.324834 0.038 Uiso 1 1 calc R U . . .
 C01F C 0.67375(19) 1.05398(13) 0.72374(12) 0.0338(4) Uani 1 1 d . . . . .
 H01X H 0.634539 1.101772 0.679100 0.051 Uiso 1 1 calc R U . . .
 H01Y H 0.727436 1.016752 0.695267 0.051 Uiso 1 1 calc R U . . .
 H H 0.721886 1.088462 0.747533 0.051 Uiso 1 1 calc R U . . .
 C01G C 0.7091(2) 0.69916(14) 0.34714(12) 0.0360(4) Uani 1 1 d . . . . .
 H01Z H 0.707233 0.700796 0.289353 0.043 Uiso 1 1 calc R U . . .
 C01H C 0.52378(16) 0.34961(13) 0.80080(12) 0.0283(4) Uani 1 1 d . . . . .
 H01 H 0.457590 0.392752 0.786084 0.043 Uiso 1 1 calc R U . . .
 HA H 0.499052 0.301067 0.862748 0.043 Uiso 1 1 calc R U . . .
 HB H 0.541544 0.315867 0.759411 0.043 Uiso 1 1 calc R U . . .
 C01I C 0.40302(18) 0.56756(13) 0.59654(13) 0.0320(4) Uani 1 1 d . . . . .
 H1 H 0.382573 0.562934 0.543314 0.048 Uiso 1 1 calc R U . . .
 HC H 0.327811 0.563370 0.640745 0.048 Uiso 1 1 calc R U . . .
 HD H 0.452770 0.513618 0.623110 0.048 Uiso 1 1 calc R U . . .
 C01J C 1.01207(18) 0.62038(14) 0.51496(14) 0.0357(4) Uani 1 1 d . . . . .
 H2 H 0.957561 0.573766 0.569118 0.054 Uiso 1 1 calc R U . . .
 HE H 1.089139 0.631982 0.529510 0.054 Uiso 1 1 calc R U . . .
 HF H 1.028097 0.593349 0.468434 0.054 Uiso 1 1 calc R U . . .
 C01K C 1.04219(17) 0.79783(15) 0.39890(13) 0.0356(4) Uani 1 1 d . . . . .
 H3 H 1.069082 0.772945 0.351500 0.053 Uiso 1 1 calc R U . . .
 HG H 1.112994 0.810797 0.419860 0.053 Uiso 1 1 calc R U . . .
 HH H 1.001902 0.858696 0.374946 0.053 Uiso 1 1 calc R U . . .
 C01L C 0.39413(19) 0.75298(15) 0.5305(2) 0.0532(6) Uani 1 1 d . . . . .
 H4 H 0.439981 0.815907 0.512297 0.080 Uiso 1 1 calc R U . . .
 HI H 0.321214 0.747643 0.576991 0.080 Uiso 1 1 calc R U . . .
 HJ H 0.369765 0.749092 0.478183 0.080 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Ti01 O002 2.1014(11) . ?
 Ti01 O003 2.1632(11) . ?
 Ti01 N004 2.0852(12) . ?
 Ti01 N005 2.1387(12) . ?
 Ti01 N007 1.9245(13) . ?
 Ti01 N008 1.9108(13) . ?
 Ti01 C00A 2.5357(14) . ?
 Ti01 C00B 2.5448(15) . ?
 O002 C00A 1.2992(17) . ?
 O003 C00B 1.2868(17) . ?
 N004 C00B 1.3422(18) . ?
 N004 C00J 1.4267(18) . ?
 N005 C00A 1.3259(17) . ?
 N005 C00C 1.4217(17) . ?
 N006 C00A 1.3558(17) . ?
 N006 C00F 1.4647(18) . ?
 N006 C00M 1.4824(18) . ?
 N007 C011 1.4607(19) . ?
 N007 C01A 1.459(2) . ?
 N008 C00X 1.456(2) . ?
 N008 C01D 1.460(2) . ?
 N009 C00B 1.3628(18) . ?
 N009 C014 1.4949(19) . ?
 N009 C015 1.458(2) . ?
 C00C C00D 1.4139(19) . ?
 C00C C00H 1.412(2) . ?
 C00D C00G 1.395(2) . ?
 C00D C00I 1.524(2) . ?
 C00E C00K 1.393(2) . ?
 C00E C00T 1.393(2) . ?
 C00E C014 1.524(2) . ?
 C00F H00A 0.9600 . ?
 C00F H00B 0.9600 . ?
 C00F H00C 0.9600 . ?
 C00G H00G 0.9300 . ?
 C00G C00P 1.389(2) . ?
 C00H C00O 1.398(2) . ?
 C00H C00R 1.525(2) . ?
 C00I H00I 0.9800 . ?
 C00I C00U 1.534(2) . ?
 C00I C019 1.532(2) . ?
 C00J C00L 1.415(2) . ?
 C00J C00Q 1.409(2) . ?
 C00K H00K 0.9300 . ?
 C00K C00Y 1.393(2) . ?
 C00L C00V 1.518(2) . ?
 C00L C01E 1.401(2) . ?
 C00M H00M 0.9800 . ?
 C00M C00N 1.515(2) . ?
 C00M C01B 1.514(2) . ?
 C00N C00W 1.394(2) . ?
 C00N C012 1.398(2) . ?
 C00O H00O 0.9300 . ?
 C00O C00P 1.388(2) . ?
 C00P H00P 0.9300 . ?
 C00Q C00S 1.401(2) . ?
 C00Q C00Z 1.523(2) . ?
 C00R H00R 0.9800 . ?
 C00R C010 1.534(2) . ?
 C00R C01F 1.532(2) . ?
 C00S H00S 0.9300 . ?
 C00S C01G 1.380(3) . ?
 C00T H00T 0.9300 . ?
 C00T C016 1.386(2) . ?
 C00U H00D 0.9600 . ?
 C00U H00E 0.9600 . ?
 C00U H00F 0.9600 . ?
 C00V H00V 0.9800 . ?
 C00V C01J 1.535(2) . ?
 C00V C01K 1.535(2) . ?
 C00W H00W 0.9300 . ?
 C00W C018 1.393(2) . ?
 C00X H00H 0.9600 . ?
 C00X H00J 0.9600 . ?
 C00X H00L 0.9600 . ?
 C00Y H00Y 0.9300 . ?
 C00Y C013 1.378(2) . ?
 C00Z H00Z 0.9800 . ?
 C00Z C01I 1.527(2) . ?
 C00Z C01L 1.530(2) . ?
 C010 H01A 0.9600 . ?
 C010 H01B 0.9600 . ?
 C010 H01C 0.9600 . ?
 C011 H01D 0.9600 . ?
 C011 H01E 0.9600 . ?
 C011 H01F 0.9600 . ?
 C012 H012 0.9300 . ?
 C012 C01C 1.386(2) . ?
 C013 H013 0.9300 . ?
 C013 C016 1.387(2) . ?
 C014 H014 0.9800 . ?
 C014 C01H 1.514(2) . ?
 C015 H01G 0.9600 . ?
 C015 H01H 0.9600 . ?
 C015 H01I 0.9600 . ?
 C016 H016 0.9300 . ?
 C017 H017 0.9300 . ?
 C017 C018 1.383(3) . ?
 C017 C01C 1.385(3) . ?
 C018 H018 0.9300 . ?
 C019 H01J 0.9600 . ?
 C019 H01K 0.9600 . ?
 C019 H01L 0.9600 . ?
 C01A H01M 0.9600 . ?
 C01A H01N 0.9600 . ?
 C01A H01O 0.9600 . ?
 C01B H01P 0.9600 . ?
 C01B H01Q 0.9600 . ?
 C01B H01R 0.9600 . ?
 C01C H01S 0.9300 . ?
 C01D H01T 0.9600 . ?
 C01D H01U 0.9600 . ?
 C01D H01V 0.9600 . ?
 C01E H01W 0.9300 . ?
 C01E C01G 1.381(3) . ?
 C01F H01X 0.9600 . ?
 C01F H01Y 0.9600 . ?
 C01F H 0.9600 . ?
 C01G H01Z 0.9300 . ?
 C01H H01 0.9600 . ?
 C01H HA 0.9600 . ?
 C01H HB 0.9600 . ?
 C01I H1 0.9600 . ?
 C01I HC 0.9600 . ?
 C01I HD 0.9600 . ?
 C01J H2 0.9600 . ?
 C01J HE 0.9600 . ?
 C01J HF 0.9600 . ?
 C01K H3 0.9600 . ?
 C01K HG 0.9600 . ?
 C01K HH 0.9600 . ?
 C01L H4 0.9600 . ?
 C01L HI 0.9600 . ?
 C01L HJ 0.9600 . ?

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
 O002 Ti01 O003 83.71(4) . . ?
 O002 Ti01 N005 62.19(4) . . ?
 O002 Ti01 C00A 30.76(4) . . ?
 O002 Ti01 C00B 86.31(4) . . ?
 O003 Ti01 C00A 83.18(4) . . ?
 O003 Ti01 C00B 30.36(4) . . ?
 N004 Ti01 O002 92.35(4) . . ?
 N004 Ti01 O003 62.08(4) . . ?
 N004 Ti01 N005 143.18(5) . . ?
 N004 Ti01 C00A 118.18(5) . . ?
 N004 Ti01 C00B 31.77(5) . . ?
 N005 Ti01 O003 87.58(4) . . ?
 N005 Ti01 C00A 31.52(4) . . ?
 N005 Ti01 C00B 115.08(5) . . ?
 N007 Ti01 O002 91.49(5) . . ?
 N007 Ti01 O003 159.88(5) . . ?
 N007 Ti01 N004 98.76(5) . . ?
 N007 Ti01 N005 107.47(5) . . ?
 N007 Ti01 C00A 102.53(5) . . ?
 N007 Ti01 C00B 130.05(5) . . ?
 N008 Ti01 O002 158.61(5) . . ?
 N008 Ti01 O003 94.10(5) . . ?
 N008 Ti01 N004 105.46(5) . . ?
 N008 Ti01 N005 96.50(5) . . ?
 N008 Ti01 N007 97.27(6) . . ?
 N008 Ti01 C00A 127.86(5) . . ?
 N008 Ti01 C00B 102.53(5) . . ?
 C00A Ti01 C00B 100.43(4) . . ?
 C00A O002 Ti01 93.43(8) . . ?
 C00B O003 Ti01 91.45(8) . . ?
 C00B N004 Ti01 93.35(9) . . ?
 C00B N004 C00J 127.61(12) . . ?
 C00J N004 Ti01 136.94(9) . . ?
 C00A N005 Ti01 90.99(8) . . ?
 C00A N005 C00C 127.94(12) . . ?
 C00C N005 Ti01 140.41(9) . . ?
 C00A N006 C00F 124.19(12) . . ?
 C00A N006 C00M 118.32(12) . . ?
 C00F N006 C00M 117.25(11) . . ?
 C011 N007 Ti01 126.00(11) . . ?
 C01A N007 Ti01 124.90(10) . . ?
 C01A N007 C011 108.60(13) . . ?
 C00X N008 Ti01 123.94(10) . . ?
 C00X N008 C01D 110.89(13) . . ?
 C01D N008 Ti01 123.86(11) . . ?
 C00B N009 C014 118.31(12) . . ?
 C00B N009 C015 124.66(13) . . ?
 C015 N009 C014 116.25(12) . . ?
 O002 C00A Ti01 55.81(6) . . ?
 O002 C00A N005 113.09(12) . . ?
 O002 C00A N006 118.50(12) . . ?
 N005 C00A Ti01 57.49(7) . . ?
 N005 C00A N006 128.38(13) . . ?
 N006 C00A Ti01 171.71(10) . . ?
 O003 C00B Ti01 58.19(7) . . ?
 O003 C00B N004 112.95(12) . . ?
 O003 C00B N009 119.23(13) . . ?
 N004 C00B Ti01 54.88(7) . . ?
 N004 C00B N009 127.82(13) . . ?
 N009 C00B Ti01 176.33(11) . . ?
 C00D C00C N005 118.35(12) . . ?
 C00H C00C N005 120.56(12) . . ?
 C00H C00C C00D 120.99(13) . . ?
 C00C C00D C00I 119.49(12) . . ?
 C00G C00D C00C 118.38(13) . . ?
 C00G C00D C00I 122.12(13) . . ?
 C00K C00E C014 123.31(14) . . ?
 C00T C00E C00K 118.37(14) . . ?
 C00T C00E C014 118.29(13) . . ?
 N006 C00F H00A 109.5 . . ?
 N006 C00F H00B 109.5 . . ?
 N006 C00F H00C 109.5 . . ?
 H00A C00F H00B 109.5 . . ?
 H00A C00F H00C 109.5 . . ?
 H00B C00F H00C 109.5 . . ?
 C00D C00G H00G 119.3 . . ?
 C00P C00G C00D 121.43(14) . . ?
 C00P C00G H00G 119.3 . . ?
 C00C C00H C00R 121.47(13) . . ?
 C00O C00H C00C 118.10(14) . . ?
 C00O C00H C00R 120.39(13) . . ?
 C00D C00I H00I 107.2 . . ?
 C00D C00I C00U 111.62(12) . . ?
 C00D C00I C019 113.29(12) . . ?
 C00U C00I H00I 107.2 . . ?
 C019 C00I H00I 107.2 . . ?
 C019 C00I C00U 109.89(12) . . ?
 C00L C00J N004 117.81(13) . . ?
 C00Q C00J N004 121.14(13) . . ?
 C00Q C00J C00L 121.01(14) . . ?
 C00E C00K H00K 119.6 . . ?
 C00Y C00K C00E 120.81(15) . . ?
 C00Y C00K H00K 119.6 . . ?
 C00J C00L C00V 120.46(14) . . ?
 C01E C00L C00J 118.01(15) . . ?
 C01E C00L C00V 121.51(15) . . ?
 N006 C00M H00M 106.7 . . ?
 N006 C00M C00N 109.78(12) . . ?
 N006 C00M C01B 111.03(12) . . ?
 C00N C00M H00M 106.7 . . ?
 C01B C00M H00M 106.7 . . ?
 C01B C00M C00N 115.33(13) . . ?
 C00W C00N C00M 123.47(14) . . ?
 C00W C00N C012 118.43(14) . . ?
 C012 C00N C00M 118.08(13) . . ?
 C00H C00O H00O 119.2 . . ?
 C00P C00O C00H 121.63(14) . . ?
 C00P C00O H00O 119.2 . . ?
 C00G C00P H00P 120.3 . . ?
 C00O C00P C00G 119.45(14) . . ?
 C00O C00P H00P 120.3 . . ?
 C00J C00Q C00Z 122.09(14) . . ?
 C00S C00Q C00J 117.87(15) . . ?
 C00S C00Q C00Z 120.03(15) . . ?
 C00H C00R H00R 107.6 . . ?
 C00H C00R C010 113.45(13) . . ?
 C00H C00R C01F 109.95(14) . . ?
 C010 C00R H00R 107.6 . . ?
 C01F C00R H00R 107.6 . . ?
 C01F C00R C010 110.45(13) . . ?
 C00Q C00S H00S 119.2 . . ?
 C01G C00S C00Q 121.64(17) . . ?
 C01G C00S H00S 119.2 . . ?
 C00E C00T H00T 119.7 . . ?
 C016 C00T C00E 120.64(15) . . ?
 C016 C00T H00T 119.7 . . ?
 C00I C00U H00D 109.5 . . ?
 C00I C00U H00E 109.5 . . ?
 C00I C00U H00F 109.5 . . ?
 H00D C00U H00E 109.5 . . ?
 H00D C00U H00F 109.5 . . ?
 H00E C00U H00F 109.5 . . ?
 C00L C00V H00V 107.4 . . ?
 C00L C00V C01J 111.46(14) . . ?
 C00L C00V C01K 113.17(14) . . ?
 C01J C00V H00V 107.4 . . ?
 C01J C00V C01K 109.74(14) . . ?
 C01K C00V H00V 107.4 . . ?
 C00N C00W H00W 119.8 . . ?
 C018 C00W C00N 120.35(15) . . ?
 C018 C00W H00W 119.8 . . ?
 N008 C00X H00H 109.5 . . ?
 N008 C00X H00J 109.5 . . ?
 N008 C00X H00L 109.5 . . ?
 H00H C00X H00J 109.5 . . ?
 H00H C00X H00L 109.5 . . ?
 H00J C00X H00L 109.5 . . ?
 C00K C00Y H00Y 119.9 . . ?
 C013 C00Y C00K 120.20(15) . . ?
 C013 C00Y H00Y 119.9 . . ?
 C00Q C00Z H00Z 107.8 . . ?
 C00Q C00Z C01I 112.79(14) . . ?
 C00Q C00Z C01L 111.34(15) . . ?
 C01I C00Z H00Z 107.8 . . ?
 C01I C00Z C01L 109.21(15) . . ?
 C01L C00Z H00Z 107.8 . . ?
 C00R C010 H01A 109.5 . . ?
 C00R C010 H01B 109.5 . . ?
 C00R C010 H01C 109.5 . . ?
 H01A C010 H01B 109.5 . . ?
 H01A C010 H01C 109.5 . . ?
 H01B C010 H01C 109.5 . . ?
 N007 C011 H01D 109.5 . . ?
 N007 C011 H01E 109.5 . . ?
 N007 C011 H01F 109.5 . . ?
 H01D C011 H01E 109.5 . . ?
 H01D C011 H01F 109.5 . . ?
 H01E C011 H01F 109.5 . . ?
 C00N C012 H012 119.4 . . ?
 C01C C012 C00N 121.13(15) . . ?
 C01C C012 H012 119.4 . . ?
 C00Y C013 H013 120.2 . . ?
 C00Y C013 C016 119.51(16) . . ?
 C016 C013 H013 120.2 . . ?
 N009 C014 C00E 109.72(12) . . ?
 N009 C014 H014 106.8 . . ?
 N009 C014 C01H 111.46(13) . . ?
 C00E C014 H014 106.8 . . ?
 C01H C014 C00E 114.88(13) . . ?
 C01H C014 H014 106.8 . . ?
 N009 C015 H01G 109.5 . . ?
 N009 C015 H01H 109.5 . . ?
 N009 C015 H01I 109.5 . . ?
 H01G C015 H01H 109.5 . . ?
 H01G C015 H01I 109.5 . . ?
 H01H C015 H01I 109.5 . . ?
 C00T C016 C013 120.47(16) . . ?
 C00T C016 H016 119.8 . . ?
 C013 C016 H016 119.8 . . ?
 C018 C017 H017 120.1 . . ?
 C018 C017 C01C 119.90(16) . . ?
 C01C C017 H017 120.1 . . ?
 C00W C018 H018 119.8 . . ?
 C017 C018 C00W 120.38(15) . . ?
 C017 C018 H018 119.8 . . ?
 C00I C019 H01J 109.5 . . ?
 C00I C019 H01K 109.5 . . ?
 C00I C019 H01L 109.5 . . ?
 H01J C019 H01K 109.5 . . ?
 H01J C019 H01L 109.5 . . ?
 H01K C019 H01L 109.5 . . ?
 N007 C01A H01M 109.5 . . ?
 N007 C01A H01N 109.5 . . ?
 N007 C01A H01O 109.5 . . ?
 H01M C01A H01N 109.5 . . ?
 H01M C01A H01O 109.5 . . ?
 H01N C01A H01O 109.5 . . ?
 C00M C01B H01P 109.5 . . ?
 C00M C01B H01Q 109.5 . . ?
 C00M C01B H01R 109.5 . . ?
 H01P C01B H01Q 109.5 . . ?
 H01P C01B H01R 109.5 . . ?
 H01Q C01B H01R 109.5 . . ?
 C012 C01C H01S 120.1 . . ?
 C017 C01C C012 119.81(16) . . ?
 C017 C01C H01S 120.1 . . ?
 N008 C01D H01T 109.5 . . ?
 N008 C01D H01U 109.5 . . ?
 N008 C01D H01V 109.5 . . ?
 H01T C01D H01U 109.5 . . ?
 H01T C01D H01V 109.5 . . ?
 H01U C01D H01V 109.5 . . ?
 C00L C01E H01W 119.3 . . ?
 C01G C01E C00L 121.30(17) . . ?
 C01G C01E H01W 119.3 . . ?
 C00R C01F H01X 109.5 . . ?
 C00R C01F H01Y 109.5 . . ?
 C00R C01F H 109.5 . . ?
 H01X C01F H01Y 109.5 . . ?
 H01X C01F H 109.5 . . ?
 H01Y C01F H 109.5 . . ?
 C00S C01G C01E 119.81(16) . . ?
 C00S C01G H01Z 120.1 . . ?
 C01E C01G H01Z 120.1 . . ?
 C014 C01H H01 109.5 . . ?
 C014 C01H HA 109.5 . . ?
 C014 C01H HB 109.5 . . ?
 H01 C01H HA 109.5 . . ?
 H01 C01H HB 109.5 . . ?
 HA C01H HB 109.5 . . ?
 C00Z C01I H1 109.5 . . ?
 C00Z C01I HC 109.5 . . ?
 C00Z C01I HD 109.5 . . ?
 H1 C01I HC 109.5 . . ?
 H1 C01I HD 109.5 . . ?
 HC C01I HD 109.5 . . ?
 C00V C01J H2 109.5 . . ?
 C00V C01J HE 109.5 . . ?
 C00V C01J HF 109.5 . . ?
 H2 C01J HE 109.5 . . ?
 H2 C01J HF 109.5 . . ?
 HE C01J HF 109.5 . . ?
 C00V C01K H3 109.5 . . ?
 C00V C01K HG 109.5 . . ?
 C00V C01K HH 109.5 . . ?
 H3 C01K HG 109.5 . . ?
 H3 C01K HH 109.5 . . ?
 HG C01K HH 109.5 . . ?
 C00Z C01L H4 109.5 . . ?
 C00Z C01L HI 109.5 . . ?
 C00Z C01L HJ 109.5 . . ?
 H4 C01L HI 109.5 . . ?
 H4 C01L HJ 109.5 . . ?
 HI C01L HJ 109.5 . . ?

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
 Ti01 O002 C00A N005 5.21(11) . . . . ?
 Ti01 O002 C00A N006 -172.93(11) . . . . ?
 Ti01 O003 C00B N004 3.87(11) . . . . ?
 Ti01 O003 C00B N009 -176.97(11) . . . . ?
 Ti01 N004 C00B O003 -4.02(12) . . . . ?
 Ti01 N004 C00B N009 176.91(13) . . . . ?
 Ti01 N004 C00J C00L 88.42(17) . . . . ?
 Ti01 N004 C00J C00Q -89.24(17) . . . . ?
 Ti01 N005 C00A O002 -5.11(11) . . . . ?
 Ti01 N005 C00A N006 172.81(13) . . . . ?
 Ti01 N005 C00C C00D -73.35(18) . . . . ?
 Ti01 N005 C00C C00H 102.94(16) . . . . ?
 N004 C00J C00L C00V -3.2(2) . . . . ?
 N004 C00J C00L C01E 175.37(13) . . . . ?
 N004 C00J C00Q C00S -176.95(13) . . . . ?
 N004 C00J C00Q C00Z 4.4(2) . . . . ?
 N005 C00C C00D C00G 177.77(12) . . . . ?
 N005 C00C C00D C00I -2.59(18) . . . . ?
 N005 C00C C00H C00O -178.04(12) . . . . ?
 N005 C00C C00H C00R -0.6(2) . . . . ?
 N006 C00M C00N C00W -92.54(17) . . . . ?
 N006 C00M C00N C012 85.76(17) . . . . ?
 C00A N005 C00C C00D 118.95(15) . . . . ?
 C00A N005 C00C C00H -64.76(19) . . . . ?
 C00A N006 C00M C00N -112.20(14) . . . . ?
 C00A N006 C00M C01B 119.09(15) . . . . ?
 C00B N004 C00J C00L -112.80(16) . . . . ?
 C00B N004 C00J C00Q 69.53(19) . . . . ?
 C00B N009 C014 C00E -102.99(15) . . . . ?
 C00B N009 C014 C01H 128.61(15) . . . . ?
 C00C N005 C00A Ti01 172.20(15) . . . . ?
 C00C N005 C00A O002 167.08(12) . . . . ?
 C00C N005 C00A N006 -15.0(2) . . . . ?
 C00C C00D C00G C00P -0.1(2) . . . . ?
 C00C C00D C00I C00U -76.94(16) . . . . ?
 C00C C00D C00I C019 158.38(13) . . . . ?
 C00C C00H C00O C00P 0.9(2) . . . . ?
 C00C C00H C00R C010 140.70(14) . . . . ?
 C00C C00H C00R C01F -95.06(16) . . . . ?
 C00D C00C C00H C00O -1.9(2) . . . . ?
 C00D C00C C00H C00R 175.59(13) . . . . ?
 C00D C00G C00P C00O -0.8(2) . . . . ?
 C00E C00K C00Y C013 0.1(2) . . . . ?
 C00E C00T C016 C013 -0.3(3) . . . . ?
 C00F N006 C00A O002 172.72(13) . . . . ?
 C00F N006 C00A N005 -5.1(2) . . . . ?
 C00F N006 C00M C00N 62.47(16) . . . . ?
 C00F N006 C00M C01B -66.24(17) . . . . ?
 C00G C00D C00I C00U 102.69(16) . . . . ?
 C00G C00D C00I C019 -21.99(19) . . . . ?
 C00H C00C C00D C00G 1.5(2) . . . . ?
 C00H C00C C00D C00I -178.86(12) . . . . ?
 C00H C00O C00P C00G 0.5(2) . . . . ?
 C00I C00D C00G C00P -179.76(13) . . . . ?
 C00J N004 C00B Ti01 -165.66(16) . . . . ?
 C00J N004 C00B O003 -169.68(13) . . . . ?
 C00J N004 C00B N009 11.2(2) . . . . ?
 C00J C00L C00V C01J 90.48(17) . . . . ?
 C00J C00L C00V C01K -145.26(15) . . . . ?
 C00J C00L C01E C01G 3.4(2) . . . . ?
 C00J C00Q C00S C01G -0.3(2) . . . . ?
 C00J C00Q C00Z C01I -114.24(16) . . . . ?
 C00J C00Q C00Z C01L 122.57(17) . . . . ?
 C00K C00E C00T C016 0.2(2) . . . . ?
 C00K C00E C014 N009 -118.93(15) . . . . ?
 C00K C00E C014 C01H 7.6(2) . . . . ?
 C00K C00Y C013 C016 -0.2(3) . . . . ?
 C00L C00J C00Q C00S 5.5(2) . . . . ?
 C00L C00J C00Q C00Z -173.22(14) . . . . ?
 C00L C01E C01G C00S 1.6(3) . . . . ?
 C00M N006 C00A O002 -13.01(19) . . . . ?
 C00M N006 C00A N005 169.17(13) . . . . ?
 C00M C00N C00W C018 178.43(15) . . . . ?
 C00M C00N C012 C01C -178.40(15) . . . . ?
 C00N C00W C018 C017 -0.1(3) . . . . ?
 C00N C012 C01C C017 -0.1(3) . . . . ?
 C00O C00H C00R C010 -41.9(2) . . . . ?
 C00O C00H C00R C01F 82.32(17) . . . . ?
 C00Q C00J C00L C00V 174.45(13) . . . . ?
 C00Q C00J C00L C01E -7.0(2) . . . . ?
 C00Q C00S C01G C01E -3.2(3) . . . . ?
 C00R C00H C00O C00P -176.60(14) . . . . ?
 C00S C00Q C00Z C01I 67.10(19) . . . . ?
 C00S C00Q C00Z C01L -56.1(2) . . . . ?
 C00T C00E C00K C00Y -0.1(2) . . . . ?
 C00T C00E C014 N009 62.77(18) . . . . ?
 C00T C00E C014 C01H -170.75(15) . . . . ?
 C00V C00L C01E C01G -178.02(16) . . . . ?
 C00W C00N C012 C01C 0.0(2) . . . . ?
 C00Y C013 C016 C00T 0.3(3) . . . . ?
 C00Z C00Q C00S C01G 178.37(15) . . . . ?
 C012 C00N C00W C018 0.1(2) . . . . ?
 C014 N009 C00B O003 5.77(19) . . . . ?
 C014 N009 C00B N004 -175.20(13) . . . . ?
 C014 C00E C00K C00Y -178.44(14) . . . . ?
 C014 C00E C00T C016 178.62(15) . . . . ?
 C015 N009 C00B O003 -163.74(13) . . . . ?
 C015 N009 C00B N004 15.3(2) . . . . ?
 C015 N009 C014 C00E 67.40(17) . . . . ?
 C015 N009 C014 C01H -61.00(18) . . . . ?
 C018 C017 C01C C012 0.1(3) . . . . ?
 C01B C00M C00N C00W 33.8(2) . . . . ?
 C01B C00M C00N C012 -147.94(15) . . . . ?
 C01C C017 C018 C00W 0.0(3) . . . . ?
 C01E C00L C00V C01J -88.05(18) . . . . ?
 C01E C00L C00V C01K 36.2(2) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
