####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kl6-45-5_sq
_database_code_depnum_ccdc_archive 'CCDC 1964507'
loop_
_audit_author_name
_audit_author_address
'Nagaraju Narayanam'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
_audit_creation_date             2022-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'O168.8 S34 Ti26, 8(C6 H11 N2), 8[C6N2H11], 0.25[H2O], 0.25[H2O]'
_chemical_formula_sum            'C96 H177 N32 O169.30 S34 Ti26'
_chemical_formula_weight         6823.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti P O S C N H'
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'
S S 0.3331 0.5567 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   22.7296(6)
_cell_length_b                   22.0828(5)
_cell_length_c                   27.8147(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.068(2)
_cell_angle_gamma                90
_cell_volume                     13882.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11555
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      72.7120
_cell_measurement_theta_min      2.4880
_shelx_estimated_absorpt_T_max   0.365
_shelx_estimated_absorpt_T_min   0.162
_exptl_absorpt_coefficient_mu    9.337
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6895
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 12 6 0.0742
-12 -1 12 0.1092
12 2 -12 0.0771
4 10 -13 0.0475
0 -11 11 0.0739
7 13 0 0.0616
5 13 -7 0.0352
1 9 -14 0.0627
-8 -11 -4 0.0859

_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.135
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.6579 11.7301 5.5333 0.4715 0.7693 -0.4310
-12.2584 -0.8595 11.5166 -0.7279 0.4443 0.5222
11.5805 2.2354 -12.2632 0.6715 -0.4096 -0.6175
3.9128 9.7033 -12.8405 0.1252 -0.0746 -0.9893
0.0452 -11.3415 10.9840 0.1317 -0.0826 0.9879
6.9898 12.6154 -0.1795 0.4405 0.5767 -0.6880
4.8972 12.6462 -6.6527 0.2399 0.3156 -0.9181
0.7918 9.3798 -13.6496 -0.0935 -0.1194 -0.9884
-7.7730 -11.4475 -4.2253 -0.5364 -0.7013 0.4695

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            54248
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.560
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  24.60   0.80    2.00    --  -41.54  38.00  60.00  112
  2  ω    -93.00  -1.80   0.80    2.00    --  -41.54 125.00  90.00  114
  3  ω      2.00  63.60   0.80    2.00    --   41.54 -99.00 -30.00   77
  4  ω     25.00  96.20   0.80    3.25    --  104.34 -94.00  60.00   89
  5  ω     32.00 115.20   0.80    3.25    --  104.34-125.00 -60.00  104
  6  ω     33.00  88.20   0.80    3.25    --  104.34 -94.00  30.00   69
  7  ω    121.00 164.20   0.80    3.25    --  104.34  45.00  90.00   54
  8  ω    103.00 130.20   0.80    3.25    --  104.34 -77.00   0.00   34
  9  ω     81.00 174.60   0.80    3.25    --  104.34  45.00 150.00  117
 10  ω    106.00 158.00   0.80    3.25    --  104.34 125.00  90.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0680070000
_diffrn_orient_matrix_UB_12      -0.0026377000
_diffrn_orient_matrix_UB_13      0.0089833000
_diffrn_orient_matrix_UB_21      -0.0010897000
_diffrn_orient_matrix_UB_22      0.0469023000
_diffrn_orient_matrix_UB_23      0.0409178000
_diffrn_orient_matrix_UB_31      -0.0044728000
_diffrn_orient_matrix_UB_32      -0.0515367000
_diffrn_orient_matrix_UB_33      0.0367395000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17040
_reflns_number_total             24472
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1665
_refine_ls_number_reflns         24472
_refine_ls_number_restraints     1222
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0869
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1845P)²+35.4829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2429
_refine_ls_wR_factor_ref         0.2803
_refine_special_details          ?
_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
 S0T-O01O = S0T-O01Y = S0T-O04S = S0T-O03K
 1.45 with sigma of 0.002
 C62-C052
 1.54 with sigma of 0.002
 S0T-O01Y = S0T-O01O = S0T-O04S = S0T-O03K
 1.47 with sigma of 0.002
 S00U-O2AA
 1.45 with sigma of 0.002
 S00U-O03I
 1.45 with sigma of 0.002
 S00U-O3AA
 1.45 with sigma of 0.002
 S00U-O4AA
 1.45 with sigma of 0.002
 C52-C25
 1.53 with sigma of 0.002
 N047-C051
 1.47 with sigma of 0.002
 C26-C050
 1.54 with sigma of 0.002
 N03F-C04M
 1.46 with sigma of 0.002
 C161-C051
 1.54 with sigma of 0.002
 C161-N047
 2.4 with sigma of 0.002
 C059-C04M = C0AA-C04I
 1.54 with sigma of 0.002
 N03M-C056
 1.45 with sigma of 0.002
 C04D-C044
 1.53 with sigma of 0.002
 C04Y-C043
 1.53 with sigma of 0.01
 C059-C04M = C0AA-C04I = C161-C051 = C62-C052 = C26-C050 = C04Y-C043 = C04D-
 C044 = C52-C25
 1.53 with sigma of 0.001
 C04U-C04H = C049-C041 = C038-C036 = C04K-C04B = C058-C04O = C03X-C03N = C04G-
 C04F = C04C-C040
 1.35 with sigma of 0.001
 C03X-C03N = C058-C04O = C04G-C04F = C04K-C04B = C04U-C04H = C038-C036 = C049-
 C041 = C04C-C040
 1.35 with sigma of 0.001
 S0T-O04S \\sim S0T-O03K \\sim S0T-O01Y \\sim S0T-O01O
 with sigma of 0.02
 S0T-O03L \\sim S0T-O03K \\sim S0T-O04T \\sim S0T-O04S
 with sigma of 0.02
 S0S-O1 \\sim S0S-O033 \\sim S0S-O0 \\sim S0S-O034
 with sigma of 0.02
 S0P-O02O \\sim S0P-O0AA
 with sigma of 0.02
 S00U-O03H \\sim S00U-O03J \\sim S00U-O02R \\sim S00U-O02W
 with sigma of 0.02
 O03H-O02W \\sim O03H-O02R \\sim O03J-O03H \\sim O03J-O02R \\sim O03J-O02W
\\sim O02W-O02R
 with sigma of 0.02
 S00U-O2AA \\sim S00U-O3AA \\sim S00U-O4AA \\sim S00U-O03I
 with sigma of 0.02
 O2AA-O03I \\sim O4AA-O03I \\sim O4AA-O2AA \\sim O4AA-O3AA \\sim O3AA-O2AA
\\sim O3AA-O03I
 with sigma of 0.02
3. Rigid bond restraints
 S0T, O03L, O03K, O04T, O04S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S0S, O1, O033, O0, O034
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O02O, O0AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S0O, O035, O2, O02Y, O1AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N03A, C03Z, N042, C25, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03Z, N042, C25, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N032, C04H, C04U, N03E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.008
4. Uiso/Uaniso restraints and constraints
C045 \\sim N03M \\sim C04G \\sim C056 \\sim N03V \\sim C04F \\sim C052 \\sim
C62: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
within 1.7A
S0T \\sim O03L \\sim O03K \\sim O04T \\sim O04S: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 1.7A
S0S \\sim O1 \\sim O033 \\sim O0 \\sim O034: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 1.7A
O02O \\sim O0AA: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
S0O \\sim O035 \\sim O2 \\sim O02Y \\sim O1AA: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 1.7A
S00U \\sim O02R \\sim O02W \\sim O03H \\sim O03J \\sim O2AA \\sim O3AA \\sim
O03I \\sim O4AA: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.7A
N03A \\sim C03T \\sim C03Z \\sim N042 \\sim C25 \\sim C52: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C0AA: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 1.7A
Uanis(C056) \\sim Ueq, Uanis(N03M) \\sim Ueq, Uanis(C04G) \\sim Ueq,
Uanis(C04F) \\sim Ueq, Uanis(N03V) \\sim Ueq, Uanis(C045) \\sim Ueq,
Uanis(C052) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of 0.0021 and sigma for
terminal atoms of 0.0042
Uanis(S00U) \\sim Ueq, Uanis(O02R) \\sim Ueq, Uanis(O02W) \\sim Ueq,
Uanis(O03H) \\sim Ueq, Uanis(O03J) \\sim Ueq, Uanis(O2AA) \\sim Ueq,
Uanis(O3AA) \\sim Ueq, Uanis(O03I) \\sim Ueq, Uanis(O4AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(N03A) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C03Z) \\sim Ueq,
Uanis(N042) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C03Z) \\sim Ueq, Uanis(N042) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C52)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C038) \\sim Ueq, Uanis(N03F) \\sim Ueq, Uanis(C04M) \\sim Ueq,
Uanis(C059) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.002
Uanis(C03G) \\sim Ueq, Uanis(N039) \\sim Ueq, Uanis(C04K) \\sim Ueq,
Uanis(C04I) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C057) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.0042
Uanis(C03U) \\sim Ueq, Uanis(N03L) \\sim Ueq, Uanis(C04O) \\sim Ueq,
Uanis(C04Z) \\sim Ueq, Uanis(N047) \\sim Ueq, Uanis(C058) \\sim Ueq,
Uanis(C051) \\sim Ueq, Uanis(C161) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.0042
Uanis(C037) \\sim Ueq, Uanis(N03C) \\sim Ueq, Uanis(C03X) \\sim Ueq,
Uanis(C050) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.0042
Uanis(C0AA) \\sim Ueq: with sigma of 0.021 and sigma for terminal atoms of 0.042
Uanis(N032) \\sim Ueq, Uanis(C03R) \\sim Ueq, Uanis(N03E) \\sim Ueq,
Uanis(C04U) \\sim Ueq, Uanis(C04H) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C043) \\sim Ueq, Uanis(C04Y) \\sim Ueq: with sigma of 0.0021 and sigma
for terminal atoms of 0.0042
Uanis(O02O) = Uanis(O0AA)
Uanis(O02R) = Uanis(O3AA) = Uanis(O4AA) = Uanis(O03J) = Uanis(O03H) =
Uanis(O03I) = Uanis(S00U) = Uanis(O2AA) = Uanis(O02W)
Uanis(N031) = Uanis(N03C)
5. Rigid body (RIGU) restrains
 C048, N031, C037, C03N, N03C, C03X, C050, C26, C04O, N03L, C03U, C04Z, N047,
 C058, C051, C161, N03M, C045, C04G, C056, N03V, C04F, C052, C62, C03R, N032,
 C03W, C04H, N03E, C04U, C043, C04Y, C041, N03A, C03T, C03Z, N042, C049, C25,
 C52, N030, C036, C03I, C03P, C038, N03F, C04M, C059, N03B, N039, C03G, C04I,
 C04K, C0AA, C04B, C057, C046, N03D, C044, C04C, C04D, N03O, C040, C04E
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0004
 S0T, O03L, O03K, O04T, O04S
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 S0S, O1, O033, O0, O034
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 O02O, O0AA
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 S0O, O035, O2, O02Y, O1AA
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 C04I, C0AA
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
6. Others
 Sof(O04T)=Sof(O03L)=1-FVAR(1)
 Sof(O03K)=Sof(O04S)=FVAR(1)
 Sof(O0)=Sof(O1)=1-FVAR(2)
 Sof(O033)=Sof(O034)=FVAR(2)
 Sof(O0AA)=1-FVAR(3)
 Sof(O02O)=FVAR(3)
 Sof(O1AA)=Sof(O2)=1-FVAR(4)
 Sof(O02Y)=Sof(O035)=FVAR(4)
 Sof(O2AA)=Sof(O3AA)=Sof(O03I)=Sof(O4AA)=1-FVAR(5)
 Sof(O02R)=Sof(O02W)=Sof(O03H)=Sof(O03J)=FVAR(5)
 Fixed Sof: N030(0.5) N031(0.5) N032(0.5) C036(0.5) H036(0.5) C037(0.5)
 H037(0.5) C038(0.5) H038(0.5) N039(0.5) N03A(0.5) N03B(0.5) N03C(0.5)
 N03D(0.5) N03E(0.5) N03F(0.5) C03G(0.5) H03G(0.5) C03I(0.5) H03A(0.5)
 H03B(0.5) H03C(0.5) N03L(0.5) N03M(0.5) C03N(0.5) H03N(0.5) N03O(0.5)
 C03P(0.5) H03P(0.5) C03R(0.5) H03R(0.5) O03S(0.4) C03T(0.5) H03H(0.5)
 H03I(0.5) H03J(0.5) C03U(0.5) H03U(0.5) N03V(0.5) C03W(0.5) H03D(0.5)
 H03E(0.5) H03F(0.5) C03X(0.5) H03X(0.5) C03Z(0.5) H03Z(0.5) C040(0.5)
 H040(0.5) C041(0.5) H041(0.5) N042(0.5) C043(0.5) H04F(0.5) H04G(0.5)
 C044(0.5) H04P(0.5) H04Q(0.5) C045(0.5) H045(0.5) C046(0.5) H046(0.5)
 N047(0.5) C048(0.5) H04C(0.5) H04D(0.5) H04E(0.5) C049(0.5) H049(0.5)
 C04B(0.5) H04L(0.5) C04C(0.5) H04R(0.5) C04D(0.5) H04S(0.5) H04T(0.5)
 H04V(0.5) C04E(0.5) H04W(0.5) H04X(0.5) H04Y(0.5) C04F(0.5) H1(0.5) C04G(0.5)
 H2(0.5) C04H(0.5) H04H(0.5) C04I(0.5) H04M(0.5) H04N(0.5) C04K(0.5) H04O(0.5)
 C04M(0.5) H04A(0.5) H04B(0.5) C04O(0.5) H04Z(0.5) C04U(0.5) H04U(0.5)
 C04Y(0.5) H04I(0.5) H04J(0.5) H04K(0.5) C04Z(0.5) H04(0.5) H(0.5) HA(0.5)
 C050(0.5) H05D(0.5) H05E(0.5) C051(0.5) H05I(0.5) H05J(0.5) C052(0.5)
 H05K(0.5) H05L(0.5) C056(0.5) H05M(0.5) H05N(0.5) H05O(0.5) C057(0.5)
 H05F(0.5) H05G(0.5) H05H(0.5) C058(0.5) H058(0.5) C059(0.5) H05A(0.5)
 H05B(0.5) H05C(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C25(0.5) H25A(0.5)
 H25B(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C62(0.5) H62A(0.5) H62B(0.5)
 H62C(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) C161(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5)
7.a Riding coordinates:
 C04D(H04S,H04T,H04V), C056(H05M,H05N,H05O), C059(H05A,H05B,H05C), C52(H52A,
 H52B,H52C), C26(H26A,H26B,H26C), C161(H16A,H16B,H16C)
7.b Secondary CH2 refined with riding coordinates:
 C043(H04F,H04G), C044(H04P,H04Q), C04I(H04M,H04N), C04M(H04A,H04B), C050(H05D,
 H05E), C051(H05I,H05J), C052(H05K,H05L), C25(H25A,H25B)
7.c Me refined with riding coordinates:
 C62(H62A,H62B,H62C)
7.d Aromatic/amide H refined with riding coordinates:
 C036(H036), C037(H037), C038(H038), C03G(H03G), C03N(H03N), C03P(H03P),
 C03R(H03R), C03U(H03U), C03X(H03X), C03Z(H03Z), C040(H040), C041(H041),
 C045(H045), C046(H046), C049(H049), C04B(H04L), C04C(H04R), C04F(H1), C04G(H2),
  C04H(H04H), C04K(H04O), C04O(H04Z), C04U(H04U), C058(H058)
7.e Idealised Me refined as rotating group:
 C03I(H03A,H03B,H03C), C03T(H03H,H03I,H03J), C03W(H03D,H03E,H03F), C048(H04C,
 H04D,H04E), C04E(H04W,H04X,H04Y), C04Y(H04I,H04J,H04K), C04Z(H04,H,HA),
 C057(H05F,H05G,H05H), C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   mixed
_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 0.29438(5) 0.39793(6) 0.41039(5) 0.0234(3) Uani 1 1 d . . . . .
Ti02 Ti 0.57755(6) 0.68644(6) 0.38967(5) 0.0255(3) Uani 1 1 d . . . . .
Ti03 Ti 0.31559(6) 0.68439(6) 0.44510(5) 0.0272(3) Uani 1 1 d . . . . .
Ti04 Ti 0.24795(6) 0.54390(6) 0.42865(5) 0.0254(3) Uani 1 1 d . . . . .
Ti05 Ti 0.58761(6) 0.56477(6) 0.31461(5) 0.0288(3) Uani 1 1 d . . . . .
Ti06 Ti 0.45729(6) 0.74096(6) 0.44601(5) 0.0268(3) Uani 1 1 d . . . . .
Ti07 Ti 0.41582(6) 0.34609(6) 0.35535(5) 0.0259(3) Uani 1 1 d . . . . .
Ti08 Ti 0.74489(6) 0.38385(6) 0.45599(5) 0.0287(3) Uani 1 1 d . . . . .
Ti09 Ti 0.52381(6) 0.42248(6) 0.30235(5) 0.0287(3) Uani 1 1 d . . . . .
Ti0A Ti 0.67417(6) 0.43020(6) 0.34578(5) 0.0285(3) Uani 1 1 d . . . . .
Ti0B Ti 0.21909(6) 0.39015(6) 0.56893(5) 0.0315(3) Uani 1 1 d . . . . .
Ti0C Ti 0.35149(6) 0.18796(6) 0.46627(6) 0.0339(3) Uani 1 1 d . . . . .
Ti0D Ti 0.59687(6) 0.22543(7) 0.38918(6) 0.0339(3) Uani 1 1 d . . . . .
S0E S 0.17011(8) 0.42484(8) 0.45489(7) 0.0289(4) Uani 1 1 d . . . . .
S0F S 0.17494(8) 0.66402(8) 0.44843(7) 0.0292(4) Uani 1 1 d . . . . .
S0G S 0.64618(8) 0.18893(8) 0.50275(7) 0.0310(4) Uani 1 1 d . . . . .
S0H S 0.30479(8) 0.33759(9) 0.66458(7) 0.0305(4) Uani 1 1 d . . . . .
S0I S 0.43048(8) 0.16948(8) 0.57413(8) 0.0317(4) Uani 1 1 d . . . . .
S0J S 0.32325(8) 0.32201(8) 0.51368(7) 0.0298(4) Uani 1 1 d . . . . .
S0K S 0.62289(9) 0.46801(9) 0.23606(7) 0.0320(4) Uani 1 1 d . . . . .
S0L S 0.29804(9) 0.25777(8) 0.36477(7) 0.0322(4) Uani 1 1 d . . . . .
S0M S 0.47639(8) 0.25566(8) 0.44128(7) 0.0314(4) Uani 1 1 d . . . . .
S0N S 0.51020(9) 0.27590(9) 0.29226(7) 0.0332(4) Uani 1 1 d . . . . .
S0O S 0.19028(9) 0.52816(9) 0.61768(7) 0.0344(4) Uani 1 1 d . U . . .
S0P S 0.72625(9) 0.29229(9) 0.36198(7) 0.0349(4) Uani 1 1 d D . . . .
S0Q S 0.22091(10) 0.47782(10) 0.32301(7) 0.0384(5) Uani 1 1 d . . . . .
S0R S 0.38629(10) 0.42224(10) 0.25518(8) 0.0418(5) Uani 1 1 d . . . . .
S0S S 0.51762(11) 0.68637(10) 0.27608(8) 0.0468(5) Uani 1 1 d D U . . .
S0T S 0.35815(12) 0.75271(14) 0.35233(9) 0.0611(7) Uani 1 1 d D U . . .
S00U S 0.30256(16) 0.07925(13) 0.45517(15) 0.0870(8) Uani 1 1 d D U . . .
O00V O 0.6935(2) 0.3403(2) 0.48997(18) 0.0276(11) Uani 1 1 d . . . . .
O00W O 0.3286(2) 0.3643(2) 0.47068(19) 0.0290(11) Uani 1 1 d . . . . .
O00X O 0.5067(2) 0.6951(2) 0.41470(18) 0.0259(11) Uani 1 1 d . . . . .
O00Y O 0.2950(2) 0.4747(2) 0.43004(17) 0.0237(10) Uani 1 1 d . . . . .
O00Z O 0.3951(2) 0.6883(2) 0.45292(19) 0.0282(11) Uani 1 1 d . . . . .
O010 O 0.2116(2) 0.3830(2) 0.4336(2) 0.0310(12) Uani 1 1 d . . . . .
O011 O 0.1840(2) 0.6541(2) 0.50211(19) 0.0291(11) Uani 1 1 d . . . . .
O012 O 0.7475(2) 0.4486(2) 0.50122(18) 0.0269(11) Uani 1 1 d . . . . .
O013 O 0.6911(2) 0.4172(2) 0.40990(18) 0.0260(11) Uani 1 1 d . . . . .
O014 O 0.2236(2) 0.7018(2) 0.43424(19) 0.0297(11) Uani 1 1 d . . . . .
O015 O 0.6497(2) 0.5138(2) 0.34870(18) 0.0289(11) Uani 1 1 d . . . . .
O016 O 0.2298(2) 0.5316(2) 0.35599(19) 0.0320(12) Uani 1 1 d . . . . .
O017 O 0.3444(2) 0.3746(2) 0.69845(19) 0.0311(11) Uani 1 1 d . . . . .
O018 O 0.3641(2) 0.3924(2) 0.38272(18) 0.0259(11) Uani 1 1 d . . . . .
O019 O 0.2476(2) 0.4232(2) 0.3474(2) 0.0320(12) Uani 1 1 d . . . . .
O01A O 0.1740(2) 0.4859(2) 0.4333(2) 0.0304(11) Uani 1 1 d . . . . .
O01B O 0.5752(2) 0.6095(2) 0.36821(18) 0.0264(11) Uani 1 1 d . . . . .
O01C O 0.4759(2) 0.3992(2) 0.34742(19) 0.0289(11) Uani 1 1 d . . . . .
O01D O 0.6706(2) 0.4411(2) 0.27033(19) 0.0319(12) Uani 1 1 d . . . . .
O01E O 0.4572(2) 0.2775(2) 0.3185(2) 0.0340(12) Uani 1 1 d . . . . .
O01F O 0.1779(2) 0.6043(2) 0.42402(19) 0.0296(11) Uani 1 1 d . . . . .
O01G O 0.5337(2) 0.5049(2) 0.31516(18) 0.0281(11) Uani 1 1 d . . . . .
O01H O 0.4065(2) 0.2211(2) 0.5987(2) 0.0346(12) Uani 1 1 d . . . . .
O01I O 0.2989(2) 0.6051(2) 0.42352(18) 0.0267(11) Uani 1 1 d . . . . .
O01J O 0.5188(2) 0.2197(2) 0.4142(2) 0.0321(12) Uani 1 1 d . . . . .
O01K O 0.4534(2) 0.3126(2) 0.41404(19) 0.0316(12) Uani 1 1 d . . . . .
O01L O 0.6889(2) 0.2253(2) 0.5343(2) 0.0340(12) Uani 1 1 d . . . . .
O01M O 0.1889(2) 0.5741(3) 0.5791(2) 0.0357(13) Uani 1 1 d . . . . .
O01N O 0.5036(2) 0.2758(2) 0.49105(18) 0.0299(11) Uani 1 1 d . . . . .
O01O O 0.41195(16) 0.7698(2) 0.38273(17) 0.0333(12) Uani 1 1 d D . . . .
O01P O 0.5969(2) 0.4046(2) 0.33856(18) 0.0289(11) Uani 1 1 d . . . . .
O01Q O 0.5200(2) 0.3371(2) 0.2720(2) 0.0353(12) Uani 1 1 d . . . . .
O01R O 0.3564(2) 0.2753(2) 0.3489(2) 0.0333(12) Uani 1 1 d . . . . .
O01S O 0.3783(2) 0.3318(2) 0.5489(2) 0.0311(12) Uani 1 1 d . . . . .
O01T O 0.4489(2) 0.4397(3) 0.2547(2) 0.0337(12) Uani 1 1 d . . . . .
O01U O 0.2710(2) 0.3105(2) 0.3862(2) 0.0342(12) Uani 1 1 d . . . . .
O01V O 0.7529(2) 0.3125(2) 0.4102(2) 0.0331(12) Uani 1 1 d . . . . .
O01W O 0.5427(2) 0.7134(2) 0.3224(2) 0.0342(12) Uani 1 1 d . . . . .
O01X O 0.6137(2) 0.5317(2) 0.25031(18) 0.0318(12) Uani 1 1 d . . . . .
O01Y O 0.31596(19) 0.7166(2) 0.37619(18) 0.0341(12) Uani 1 1 d D . . . .
O01Z O 0.3410(2) 0.2984(2) 0.6367(2) 0.0339(12) Uani 1 1 d . . . . .
O020 O 0.2658(2) 0.3319(2) 0.5360(2) 0.0341(12) Uani 1 1 d . . . . .
O021 O 0.4901(2) 0.1840(2) 0.5605(2) 0.0372(13) Uani 1 1 d . . . . .
O022 O 0.3796(2) 0.3683(3) 0.28588(19) 0.0333(12) Uani 1 1 d . . . . .
O023 O 0.5329(2) 0.6215(2) 0.2741(2) 0.0340(12) Uani 1 1 d . . . . .
O024 O 0.2388(2) 0.5408(3) 0.65648(19) 0.0350(12) Uani 1 1 d . . . . .
O025 O 0.5878(3) 0.1889(2) 0.5224(2) 0.0358(13) Uani 1 1 d . . . . .
O026 O 0.3229(2) 0.2552(2) 0.4951(2) 0.0362(13) Uani 1 1 d . . . . .
O027 O 0.7049(3) 0.3457(2) 0.3327(2) 0.0371(13) Uani 1 1 d . . . . .
O028 O 0.5668(2) 0.4336(3) 0.23961(19) 0.0336(12) Uani 1 1 d . . . . .
O029 O 0.1182(2) 0.6920(3) 0.4344(2) 0.0392(14) Uani 1 1 d . . . . .
O02A O 0.6678(3) 0.1283(3) 0.4990(2) 0.0440(15) Uani 1 1 d . . . . .
O02B O 0.6390(3) 0.4653(3) 0.18733(19) 0.0393(14) Uani 1 1 d . . . . .
O02C O 0.4231(2) 0.2139(3) 0.4479(2) 0.0400(14) Uani 1 1 d . . . . .
O02D O 0.6397(2) 0.2207(3) 0.4554(2) 0.0414(14) Uani 1 1 d . . . . .
O02E O 0.3909(3) 0.1578(2) 0.5287(2) 0.0390(13) Uani 1 1 d . . . . .
O02F O 0.2597(3) 0.2323(3) 0.3258(2) 0.0460(15) Uani 1 1 d . . . . .
O02G O 0.4319(3) 0.1157(3) 0.6039(3) 0.0499(16) Uani 1 1 d . . . . .
O02H O 0.1101(2) 0.4021(3) 0.4480(3) 0.0481(16) Uani 1 1 d . . . . .
O02I O 0.2643(3) 0.3026(3) 0.6896(2) 0.0500(17) Uani 1 1 d . . . . .
O02J O 0.3091(3) 0.2107(3) 0.4035(2) 0.0410(14) Uani 1 1 d . . . . .
O02K O 0.5620(3) 0.2630(3) 0.3264(2) 0.0496(16) Uani 1 1 d . . . . .
O02L O 0.1907(3) 0.4321(3) 0.5069(2) 0.0460(15) Uani 1 1 d . . . . .
O02M O 0.2730(3) 0.3821(3) 0.6306(2) 0.0462(15) Uani 1 1 d . . . . .
O02N O 0.5032(3) 0.2315(3) 0.2545(2) 0.0506(17) Uani 1 1 d . . . . .
O02O O 0.6779(3) 0.2490(3) 0.3657(3) 0.0383(18) Uani 0.836(13) 1 d D U P A 1
O02P O 0.2518(3) 0.4899(3) 0.2800(2) 0.0544(17) Uani 1 1 d . . . . .
O02Q O 0.6041(3) 0.1550(3) 0.3708(3) 0.0510(17) Uani 1 1 d . . . . .
O02R O 0.2813(4) 0.1370(3) 0.4792(4) 0.0870(8) Uani 0.948(7) 1 d D U P B 1
O02S O 0.1605(3) 0.3513(3) 0.5790(3) 0.0554(18) Uani 1 1 d . . . . .
O02T O 0.5942(3) 0.3225(3) 0.4153(3) 0.0504(16) Uani 1 1 d . . . . .
O02U O 0.1587(3) 0.4687(3) 0.3076(3) 0.0596(19) Uani 1 1 d . . . . .
O02V O 0.7708(3) 0.2615(3) 0.3373(3) 0.060(2) Uani 1 1 d . . . . .
O02W O 0.3630(4) 0.1038(3) 0.4401(4) 0.0870(8) Uani 0.948(7) 1 d D U P B 1
O02X O 0.3549(3) 0.4171(4) 0.2086(3) 0.070(2) Uani 1 1 d . . . . .
O02Y O 0.1371(6) 0.5137(7) 0.6334(5) 0.037(3) Uani 0.503(19) 1 d . U P C 1
O02Z O 0.3609(3) 0.4765(3) 0.2827(3) 0.063(2) Uani 1 1 d . . . . .
N030 N 0.7475(5) 0.1067(4) 0.2820(3) 0.0150(15) Uani 0.5 1 d . . P . .
N031 N 0.0241(6) 0.5763(6) 0.4850(5) 0.0319(13) Uani 0.5 1 d . . P . .
N032 N 0.3503(7) 0.6042(7) 0.2014(5) 0.0405(16) Uani 0.5 1 d . U P . .
O033 O 0.4554(4) 0.6970(6) 0.2654(5) 0.053(3) Uani 0.64(2) 1 d D U P D 1
O034 O 0.5512(6) 0.7161(6) 0.2381(4) 0.055(3) Uani 0.64(2) 1 d D U P D 1
O035 O 0.2207(6) 0.4752(5) 0.5922(4) 0.036(3) Uani 0.503(19) 1 d . U P C 1
C036 C 0.7380(4) 0.0639(5) 0.2463(4) 0.0141(16) Uani 0.5 1 d D . P . .
H036 H 0.767499 0.039650 0.234050 0.017 Uiso 0.5 1 calc R U P . .
C037 C 0.0561(7) 0.5568(7) 0.4506(6) 0.0306(15) Uani 0.5 1 d . U P . .
H037 H 0.096940 0.546778 0.455854 0.037 Uiso 0.5 1 calc R U P . .
C038 C 0.6795(4) 0.0623(6) 0.2316(5) 0.0227(15) Uani 0.5 1 d D U P . .
H038 H 0.659467 0.035646 0.208529 0.027 Uiso 0.5 1 calc R U P . .
N039 N 0.3621(7) 0.1558(7) 0.2637(5) 0.0429(17) Uani 0.5 1 d . U P . .
N03A N 0.6237(6) 0.2789(6) 0.1887(5) 0.035(2) Uani 0.5 1 d . U P . .
N03B N 0.3272(6) 0.2168(7) 0.2070(5) 0.038(2) Uani 0.5 1 d . . P . .
N03C N 0.0259(6) 0.5535(6) 0.4107(5) 0.0319(13) Uani 0.5 1 d . U P . .
N03D N 0.4705(6) 0.5403(6) 0.4321(5) 0.0341(18) Uani 0.5 1 d . . P E 1
N03E N 0.4260(7) 0.5701(7) 0.1722(6) 0.0437(16) Uani 0.5 1 d . U P . .
N03F N 0.6553(4) 0.1070(6) 0.2569(4) 0.0276(14) Uani 0.5 1 d D U P . .
C03G C 0.3586(7) 0.2098(8) 0.2499(6) 0.0380(17) Uani 0.5 1 d . U P . .
H03G H 0.376574 0.242450 0.268219 0.046 Uiso 0.5 1 calc R U P . .
O03H O 0.2653(4) 0.0619(3) 0.4122(3) 0.0870(8) Uani 0.948(7) 1 d D U P B 1
C03I C 0.8045(6) 0.1245(6) 0.3076(5) 0.020(2) Uani 0.5 1 d . . P . .
H03A H 0.814489 0.097051 0.334976 0.030 Uiso 0.5 1 calc R U P . .
H03B H 0.801898 0.166037 0.319538 0.030 Uiso 0.5 1 calc R U P . .
H03C H 0.835214 0.122155 0.285488 0.030 Uiso 0.5 1 calc R U P . .
O03J O 0.3132(4) 0.0314(3) 0.4912(3) 0.0870(8) Uani 0.948(7) 1 d D U P B 1
O03K O 0.3628(7) 0.7351(7) 0.3023(2) 0.071(4) Uani 0.544(15) 1 d D U P F 1
N03L N 0.1063(9) 0.2748(9) 0.3504(8) 0.069(2) Uani 0.5 1 d . U P . .
N03M N 0.3339(8) 0.1554(9) 0.7308(6) 0.062(2) Uani 0.5 1 d D U P . .
C03N C -0.0315(7) 0.5886(6) 0.4636(4) 0.028(2) Uani 0.5 1 d D . P . .
H03N H -0.063671 0.603353 0.479411 0.033 Uiso 0.5 1 calc R U P . .
N03O N 0.5663(5) 0.5328(5) 0.4640(5) 0.0281(18) Uani 0.5 1 d . . P E 1
C03P C 0.6965(6) 0.1331(7) 0.2880(5) 0.027(2) Uani 0.5 1 d . . P . .
H03P H 0.690362 0.164584 0.310145 0.032 Uiso 0.5 1 calc R U P . .
C03R C 0.4060(8) 0.5812(8) 0.2103(7) 0.0410(17) Uani 0.5 1 d . U P . .
H03R H 0.426313 0.574746 0.241504 0.049 Uiso 0.5 1 calc R U P . .
O03S O 0.2980(6) 0.4513(5) 0.5561(4) 0.027(3) Uani 0.4 1 d . . P C 2
C03T C 0.6607(7) 0.2854(8) 0.2330(6) 0.037(3) Uani 0.5 1 d . U P . .
H03H H 0.654480 0.325466 0.246820 0.056 Uiso 0.5 1 calc R U P . .
H03I H 0.702253 0.281325 0.226964 0.056 Uiso 0.5 1 calc R U P . .
H03J H 0.650953 0.254025 0.255741 0.056 Uiso 0.5 1 calc R U P . .
C03U C 0.1361(12) 0.2719(11) 0.3928(9) 0.070(2) Uani 0.5 1 d . U P . .
H03U H 0.173933 0.290549 0.397796 0.084 Uiso 0.5 1 calc R U P . .
N03V N 0.2954(9) 0.1451(9) 0.6622(7) 0.0636(19) Uani 0.5 1 d . U P . .
C03W C 0.3121(7) 0.6215(6) 0.2368(6) 0.034(2) Uani 0.5 1 d . . P . .
H03D H 0.333999 0.619628 0.269055 0.051 Uiso 0.5 1 calc R U P . .
H03E H 0.278313 0.593703 0.235278 0.051 Uiso 0.5 1 calc R U P . .
H03F H 0.297862 0.662845 0.230285 0.051 Uiso 0.5 1 calc R U P . .
C03X C -0.0327(7) 0.5763(7) 0.4160(4) 0.0323(15) Uani 0.5 1 d D U P . .
H03X H -0.064712 0.581376 0.391462 0.039 Uiso 0.5 1 calc R U P . .
C03Z C 0.5711(8) 0.3102(8) 0.1770(6) 0.0411(17) Uani 0.5 1 d . U P . .
H03Z H 0.556235 0.342032 0.195258 0.049 Uiso 0.5 1 calc R U P . .
C040 C 0.5402(5) 0.5741(7) 0.4929(5) 0.032(2) Uani 0.5 1 d D . P E 1
H040 H 0.558801 0.594062 0.520692 0.038 Uiso 0.5 1 calc R U P E 1
C041 C 0.6278(6) 0.2367(8) 0.1519(5) 0.041(3) Uani 0.5 1 d D . P . .
H041 H 0.659486 0.209180 0.149257 0.049 Uiso 0.5 1 calc R U P . .
N042 N 0.5457(7) 0.2882(7) 0.1367(5) 0.0435(16) Uani 0.5 1 d . U P . .
C043 C 0.4845(7) 0.5412(8) 0.1657(7) 0.0460(19) Uani 0.5 1 d D U P . .
H04F H 0.478102 0.508736 0.141231 0.055 Uiso 0.5 1 calc R U P . .
H04G H 0.500471 0.522253 0.196628 0.055 Uiso 0.5 1 calc R U P . .
C044 C 0.4221(7) 0.5336(7) 0.4008(5) 0.037(2) Uani 0.5 1 d D . P E 1
H04P H 0.386952 0.536149 0.418878 0.045 Uiso 0.5 1 calc R U P E 1
H04Q H 0.422701 0.492466 0.386682 0.045 Uiso 0.5 1 calc R U P E 1
C045 C 0.3329(11) 0.1694(11) 0.6854(8) 0.062(2) Uani 0.5 1 d . U P . .
H045 H 0.360021 0.196542 0.672953 0.074 Uiso 0.5 1 calc R U P . .
C046 C 0.5241(7) 0.5126(7) 0.4292(6) 0.033(2) Uani 0.5 1 d . . P E 1
H046 H 0.530998 0.482907 0.405768 0.039 Uiso 0.5 1 calc R U P E 1
N047 N 0.1177(9) 0.2469(10) 0.4245(5) 0.074(2) Uani 0.5 1 d D U P . .
C048 C 0.0417(7) 0.5858(9) 0.5347(6) 0.040(3) Uani 0.5 1 d . . P . .
H04C H 0.078949 0.564333 0.543978 0.060 Uiso 0.5 1 calc R U P . .
H04D H 0.011056 0.570323 0.553734 0.060 Uiso 0.5 1 calc R U P . .
H04E H 0.047348 0.629183 0.540840 0.060 Uiso 0.5 1 calc R U P . .
C049 C 0.5784(7) 0.2422(9) 0.1207(6) 0.052(4) Uani 0.5 1 d D . P . .
H049 H 0.568268 0.218257 0.092669 0.063 Uiso 0.5 1 calc R U P . .
C04B C 0.3094(7) 0.1620(7) 0.1919(5) 0.042(3) Uani 0.5 1 d D . P . .
H04L H 0.285605 0.152511 0.162739 0.051 Uiso 0.5 1 calc R U P . .
C04C C 0.4833(5) 0.5804(7) 0.4740(5) 0.031(2) Uani 0.5 1 d D . P E 1
H04R H 0.455521 0.607042 0.486131 0.037 Uiso 0.5 1 calc R U P E 1
C04D C 0.4145(7) 0.5794(6) 0.3593(5) 0.035(3) Uani 0.5 1 d D . P E 1
H04S H 0.412955 0.620048 0.371364 0.053 Uiso 0.5 1 d R U P E 1
H04T H 0.378035 0.570108 0.340114 0.053 Uiso 0.5 1 d R U P E 1
H04V H 0.446735 0.575868 0.339774 0.053 Uiso 0.5 1 d R U P E 1
C04E C 0.6243(7) 0.5127(8) 0.4672(6) 0.035(3) Uani 0.5 1 d . . P E 1
H04W H 0.645148 0.525275 0.498270 0.053 Uiso 0.5 1 calc R U P E 1
H04X H 0.644025 0.530151 0.440775 0.053 Uiso 0.5 1 calc R U P E 1
H04Y H 0.624852 0.468406 0.464897 0.053 Uiso 0.5 1 calc R U P E 1
C04F C 0.2636(10) 0.1040(11) 0.6926(5) 0.064(2) Uani 0.5 1 d D U P . .
H1 H 0.231364 0.077915 0.682788 0.077 Uiso 0.5 1 calc R U P . .
C04G C 0.2910(9) 0.1122(11) 0.7376(6) 0.063(2) Uani 0.5 1 d D U P . .
H2 H 0.282929 0.093193 0.766860 0.076 Uiso 0.5 1 calc R U P . .
C04H C 0.3395(6) 0.6119(8) 0.1554(6) 0.0450(17) Uani 0.5 1 d D U P . .
H04H H 0.304992 0.630190 0.139456 0.054 Uiso 0.5 1 calc R U P . .
C04I C 0.3850(7) 0.1339(8) 0.3118(7) 0.0483(19) Uani 0.5 1 d D U P . .
H04M H 0.353265 0.108211 0.322700 0.058 Uiso 0.5 1 calc R U P G 1
H04N H 0.387570 0.170013 0.332980 0.058 Uiso 0.5 1 calc R U P G 1
C04K C 0.3318(8) 0.1223(7) 0.2260(5) 0.0456(18) Uani 0.5 1 d D U P . .
H04O H 0.327698 0.079452 0.224696 0.055 Uiso 0.5 1 calc R U P . .
C04M C 0.5938(4) 0.1272(5) 0.2511(6) 0.0315(15) Uani 0.5 1 d D U P . .
H04A H 0.582068 0.140930 0.217549 0.038 Uiso 0.5 1 calc R U P . .
H04B H 0.587670 0.160818 0.273583 0.038 Uiso 0.5 1 calc R U P . .
C04O C 0.0530(12) 0.2435(11) 0.3589(5) 0.071(2) Uani 0.5 1 d D U P . .
H04Z H 0.020106 0.235724 0.335716 0.085 Uiso 0.5 1 calc R U P . .
O04S O 0.3256(7) 0.8094(5) 0.3437(7) 0.093(5) Uani 0.544(15) 1 d D U P F 1
C04U C 0.3853(6) 0.5900(8) 0.1335(6) 0.0460(17) Uani 0.5 1 d D U P . .
H04U H 0.389256 0.588232 0.099893 0.055 Uiso 0.5 1 calc R U P . .
C04Y C 0.5303(7) 0.5857(8) 0.1499(7) 0.051(3) Uani 0.5 1 d D U P . .
H04I H 0.513963 0.606692 0.120465 0.076 Uiso 0.5 1 calc R U P . .
H04J H 0.566057 0.563563 0.143564 0.076 Uiso 0.5 1 calc R U P . .
H04K H 0.540387 0.615451 0.175671 0.076 Uiso 0.5 1 calc R U P . .
C04Z C 0.1234(12) 0.2976(12) 0.3083(9) 0.072(3) Uani 0.5 1 d . U P . .
H04 H 0.158405 0.323268 0.315562 0.108 Uiso 0.5 1 calc R U P . .
H H 0.091145 0.321783 0.291815 0.108 Uiso 0.5 1 calc R U P . .
HA H 0.132914 0.264171 0.287285 0.108 Uiso 0.5 1 calc R U P . .
C050 C 0.0477(7) 0.5330(6) 0.3663(6) 0.0389(17) Uani 0.5 1 d D U P . .
H05D H 0.091429 0.530196 0.371148 0.047 Uiso 0.5 1 calc R U P . .
H05E H 0.036912 0.562884 0.340348 0.047 Uiso 0.5 1 calc R U P . .
C051 C 0.1481(7) 0.2384(12) 0.4734(6) 0.076(2) Uani 0.5 1 d D U P . .
H05I H 0.184548 0.263212 0.477891 0.092 Uiso 0.5 1 calc R U P . .
H05J H 0.159058 0.195308 0.478844 0.092 Uiso 0.5 1 calc R U P . .
C052 C 0.2794(10) 0.1538(10) 0.6190(7) 0.066(2) Uani 0.5 1 d D U P . .
H05K H 0.265856 0.112410 0.609889 0.080 Uiso 0.5 1 calc R U P . .
H05L H 0.318784 0.156731 0.606952 0.080 Uiso 0.5 1 calc R U P . .
C056 C 0.3746(9) 0.1682(11) 0.7733(7) 0.066(3) Uani 0.5 1 d D U P . .
H05M H 0.410900 0.149265 0.766615 0.099 Uiso 0.5 1 d R U P . .
H05N H 0.362770 0.152315 0.802945 0.099 Uiso 0.5 1 d R U P . .
H05O H 0.380530 0.211125 0.776405 0.099 Uiso 0.5 1 d R U P . .
C057 C 0.3153(10) 0.2666(9) 0.1789(7) 0.053(3) Uani 0.5 1 d . U P . .
H05F H 0.285461 0.291452 0.192528 0.080 Uiso 0.5 1 calc R U P . .
H05G H 0.300380 0.254012 0.146069 0.080 Uiso 0.5 1 calc R U P . .
H05H H 0.351636 0.290298 0.177802 0.080 Uiso 0.5 1 calc R U P . .
C058 C 0.0585(12) 0.2270(11) 0.4059(5) 0.074(2) Uani 0.5 1 d D U P . .
H058 H 0.030095 0.207037 0.422983 0.088 Uiso 0.5 1 calc R U P . .
C059 C 0.5585(7) 0.0711(6) 0.2630(6) 0.040(2) Uani 0.5 1 d D U P . .
H05A H 0.517021 0.080261 0.259730 0.060 Uiso 0.5 1 d R U P . .
H05B H 0.570781 0.058961 0.295740 0.060 Uiso 0.5 1 d R U P . .
H05C H 0.565981 0.038721 0.241420 0.060 Uiso 0.5 1 d R U P . .
C52 C 0.4587(9) 0.3521(8) 0.1424(7) 0.054(2) Uani 0.5 1 d D U P . .
H52A H 0.419158 0.358584 0.127432 0.081 Uiso 0.5 1 d R U P . .
H52B H 0.457368 0.339154 0.175192 0.081 Uiso 0.5 1 d R U P . .
H52C H 0.480658 0.389274 0.142032 0.081 Uiso 0.5 1 d R U P . .
O04T O 0.3492(9) 0.7776(11) 0.3060(5) 0.077(4) Uani 0.456(15) 1 d D U P F 2
O03L O 0.3872(9) 0.6954(7) 0.3313(7) 0.090(5) Uani 0.456(15) 1 d D U P F 2
O0 O 0.5183(13) 0.7230(9) 0.2324(6) 0.057(5) Uani 0.36(2) 1 d D U P D 2
O1 O 0.4528(7) 0.6763(10) 0.2864(10) 0.059(5) Uani 0.36(2) 1 d D U P D 2
O0AA O 0.6660(10) 0.2842(18) 0.3782(13) 0.0383(18) Uani 0.164(13) 1 d D U P A 2
O1AA O 0.1337(6) 0.5399(8) 0.6415(5) 0.038(3) Uani 0.497(19) 1 d . U P C 2
O2 O 0.1870(7) 0.4657(5) 0.6001(5) 0.039(3) Uani 0.497(19) 1 d . U P C 2
O2AA O 0.307(4) 0.117(3) 0.4129(15) 0.0870(8) Uani 0.052(7) 1 d D U P B -1
O3AA O 0.340(3) 0.104(3) 0.4958(16) 0.0870(8) Uani 0.052(7) 1 d D U P B -1
O03I O 0.321(3) 0.0179(13) 0.446(3) 0.0870(8) Uani 0.052(7) 1 d D U P B -1
O4AA O 0.2418(12) 0.079(4) 0.467(3) 0.0870(8) Uani 0.052(7) 1 d D U P B -1
C25 C 0.4869(8) 0.3022(7) 0.1144(6) 0.0464(18) Uani 0.5 1 d D U P . .
H25A H 0.462016 0.265328 0.113671 0.056 Uiso 0.5 1 calc R U P . .
H25B H 0.489079 0.315485 0.080648 0.056 Uiso 0.5 1 calc R U P . .
C26 C 0.0219(9) 0.4711(6) 0.3508(7) 0.052(3) Uani 0.5 1 d D U P . .
H26A H 0.037172 0.458949 0.321388 0.078 Uiso 0.5 1 d R U P . .
H26B H -0.020548 0.470779 0.346198 0.078 Uiso 0.5 1 d R U P . .
H26C H 0.035432 0.443359 0.376198 0.078 Uiso 0.5 1 d R U P . .
C62 C 0.2431(11) 0.1894(11) 0.5789(8) 0.078(3) Uani 0.5 1 d D U P . .
H62A H 0.249760 0.172394 0.547380 0.116 Uiso 0.5 1 calc R U P . .
H62B H 0.200987 0.186469 0.583351 0.116 Uiso 0.5 1 calc R U P . .
H62C H 0.255294 0.231945 0.580337 0.116 Uiso 0.5 1 calc R U P . .
C0AA C 0.4426(7) 0.0989(10) 0.3248(8) 0.064(3) Uani 0.5 1 d D U P . .
H0AA H 0.433721 0.055750 0.328258 0.095 Uiso 0.5 1 calc R U P . .
H0AB H 0.462445 0.114262 0.355387 0.095 Uiso 0.5 1 calc R U P . .
H0AC H 0.468602 0.104145 0.299167 0.095 Uiso 0.5 1 calc R U P . .
C161 C 0.1043(10) 0.2585(13) 0.5085(6) 0.084(3) Uani 0.5 1 d D U P . .
H16A H 0.101287 0.301367 0.503119 0.126 Uiso 0.5 1 d R U P . .
H16B H 0.123697 0.250897 0.540249 0.126 Uiso 0.5 1 d R U P . .
H16C H 0.065417 0.241037 0.505679 0.126 Uiso 0.5 1 d R U P . .


_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 O00W 1.922(5) . ?
Ti01 O00Y 1.781(5) . ?
Ti01 O010 2.080(5) . ?
Ti01 O018 1.837(5) . ?
Ti01 O019 2.029(5) . ?
Ti01 O01U 2.094(5) . ?
Ti02 O00X 1.830(5) . ?
Ti02 O01B 1.799(5) . ?
Ti02 O01H 2.093(5) 3_666 ?
Ti02 O01S 1.932(6) 3_666 ?
Ti02 O01W 2.042(6) . ?
Ti02 O01Z 2.088(5) 3_666 ?
Ti03 O00V 1.919(5) 3_666 ?
Ti03 O00Z 1.800(5) . ?
Ti03 O014 2.115(5) . ?
Ti03 O01I 1.877(5) . ?
Ti03 O01L 2.080(5) 3_666 ?
Ti03 O01Y 2.045(4) . ?
Ti04 O00Y 1.863(5) . ?
Ti04 O012 1.949(5) 3_666 ?
Ti04 O016 2.038(6) . ?
Ti04 O01A 2.129(5) . ?
Ti04 O01F 2.071(5) . ?
Ti04 O01I 1.795(5) . ?
Ti05 O015 1.968(5) . ?
Ti05 O017 2.106(5) 3_666 ?
Ti05 O01B 1.835(5) . ?
Ti05 O01G 1.804(5) . ?
Ti05 O01X 2.076(5) . ?
Ti05 O023 2.023(6) . ?
Ti06 O00X 1.804(5) . ?
Ti06 O00Z 1.856(5) . ?
Ti06 O01N 1.914(5) 3_666 ?
Ti06 O01O 2.045(4) . ?
Ti06 O021 2.063(5) 3_666 ?
Ti06 O025 2.100(5) 3_666 ?
Ti07 O018 1.788(5) . ?
Ti07 O01C 1.831(5) . ?
Ti07 O01E 2.105(5) . ?
Ti07 O01K 1.910(6) . ?
Ti07 O01R 2.062(5) . ?
Ti07 O022 2.078(5) . ?
Ti08 O00V 1.848(5) . ?
Ti08 O011 2.068(5) 3_666 ?
Ti08 O012 1.902(5) . ?
Ti08 O013 1.830(5) . ?
Ti08 O01M 2.096(5) 3_666 ?
Ti08 O01V 2.047(5) . ?
Ti09 O01C 1.820(5) . ?
Ti09 O01G 1.864(5) . ?
Ti09 O01P 1.891(5) . ?
Ti09 O01Q 2.064(6) . ?
Ti09 O01T 2.079(6) . ?
Ti09 O028 2.103(5) . ?
Ti0A O013 1.807(5) . ?
Ti0A O015 1.933(5) . ?
Ti0A O01D 2.105(5) . ?
Ti0A O01P 1.835(5) . ?
Ti0A O024 2.085(5) 3_666 ?
Ti0A O027 2.038(5) . ?
Ti0B O020 1.957(6) . ?
Ti0B O02L 2.003(6) . ?
Ti0B O02M 2.008(6) . ?
Ti0B O02S 1.633(6) . ?
Ti0B O035 1.986(11) . ?
Ti0B O03S 2.303(13) . ?
Ti0B O2 2.049(12) . ?
Ti0C S00U 2.650(3) . ?
Ti0C O026 1.839(6) . ?
Ti0C O02C 1.847(6) . ?
Ti0C O02E 1.982(6) . ?
Ti0C O02J 1.969(6) . ?
Ti0C O02R 2.016(9) . ?
Ti0C O02W 2.022(9) . ?
Ti0C O2AA 2.32(7) . ?
Ti0C O3AA 2.06(7) . ?
Ti0D O01J 1.977(5) . ?
Ti0D O02D 1.992(6) . ?
Ti0D O02K 2.017(7) . ?
Ti0D O02O 2.084(7) . ?
Ti0D O02Q 1.651(6) . ?
Ti0D O02T 2.265(6) . ?
Ti0D O0AA 2.08(3) . ?
S0E O010 1.487(5) . ?
S0E O01A 1.482(6) . ?
S0E O02H 1.446(6) . ?
S0E O02L 1.482(6) . ?
S0F O011 1.502(5) . ?
S0F O014 1.473(5) . ?
S0F O01F 1.487(6) . ?
S0F O029 1.446(5) . ?
S0G O01L 1.476(6) . ?
S0G O025 1.489(6) . ?
S0G O02A 1.433(6) . ?
S0G O02D 1.487(6) . ?
S0H O017 1.478(6) . ?
S0H O01Z 1.471(6) . ?
S0H O02I 1.437(6) . ?
S0H O02M 1.496(6) . ?
S0I O01H 1.464(6) . ?
S0I O021 1.480(6) . ?
S0I O02E 1.495(6) . ?
S0I O02G 1.446(6) . ?
S0J O00W 1.532(5) . ?
S0J O01S 1.520(6) . ?
S0J O020 1.519(6) . ?
S0J O026 1.563(6) . ?
S0K O01D 1.491(6) . ?
S0K O01X 1.481(6) . ?
S0K O028 1.497(6) . ?
S0K O02B 1.442(5) . ?
S0L O01R 1.492(6) . ?
S0L O01U 1.473(6) . ?
S0L O02F 1.432(6) . ?
S0L O02J 1.499(6) . ?
S0M O01J 1.511(5) . ?
S0M O01K 1.531(6) . ?
S0M O01N 1.522(5) . ?
S0M O02C 1.550(6) . ?
S0N O01E 1.474(6) . ?
S0N O01Q 1.489(6) . ?
S0N O02K 1.461(6) . ?
S0N O02N 1.434(6) . ?
S0O O01M 1.475(6) . ?
S0O O024 1.486(6) . ?
S0O O02Y 1.366(12) . ?
S0O O035 1.565(12) . ?
S0O O1AA 1.530(13) . ?
S0O O2 1.464(12) . ?
S0P O01V 1.481(6) . ?
S0P O027 1.485(6) . ?
S0P O02O 1.469(7) . ?
S0P O02V 1.452(6) . ?
S0P O0AA 1.497(19) . ?
S0Q O016 1.501(6) . ?
S0Q O019 1.482(6) . ?
S0Q O02P 1.473(7) . ?
S0Q O02U 1.448(7) . ?
S0R O01T 1.476(6) . ?
S0R O022 1.482(6) . ?
S0R O02X 1.416(7) . ?
S0R O02Z 1.566(7) . ?
S0S O01W 1.479(6) . ?
S0S O023 1.476(6) . ?
S0S O033 1.433(9) . ?
S0S O034 1.517(10) . ?
S0S O0 1.460(14) . ?
S0S O1 1.545(14) . ?
S0T O01O 1.4608(14) . ?
S0T O01Y 1.4599(14) . ?
S0T O03K 1.4600(15) . ?
S0T O04S 1.4612(15) . ?
S0T O04T 1.397(12) . ?
S0T O03L 1.568(14) . ?
S00U O02R 1.540(8) . ?
S00U O02W 1.573(9) . ?
S00U O03H 1.441(8) . ?
S00U O03J 1.459(8) . ?
S00U O2AA 1.450(2) . ?
S00U O3AA 1.450(2) . ?
S00U O03I 1.450(2) . ?
S00U O4AA 1.450(2) . ?
O02R O3AA 1.56(7) . ?
O02R O4AA 1.59(7) . ?
O02W O2AA 1.43(8) . ?
O02W O3AA 1.68(6) . ?
N030 C036 1.371(15) . ?
N030 C03I 1.464(17) . ?
N030 C03P 1.322(17) . ?
N031 C037 1.33(2) . ?
N031 C03N 1.367(19) . ?
N031 C048 1.41(2) . ?
N032 C03R 1.36(2) . ?
N032 C03W 1.43(2) . ?
N032 C04H 1.29(2) . ?
C036 H036 0.9500 . ?
C036 C038 1.3500(7) . ?
C037 H037 0.9500 . ?
C037 N03C 1.24(2) . ?
C038 H038 0.9500 . ?
C038 N03F 1.361(17) . ?
N039 C03G 1.25(2) . ?
N039 C04I 1.47(2) . ?
N039 C04K 1.40(2) . ?
N03A C03T 1.43(2) . ?
N03A C03Z 1.39(2) . ?
N03A C041 1.40(2) . ?
N03B C03G 1.34(2) . ?
N03B C04B 1.33(2) . ?
N03B C057 1.36(2) . ?
N03C C03X 1.45(2) . ?
N03C C050 1.45(2) . ?
N03D C044 1.34(2) . ?
N03D C046 1.37(2) . ?
N03D C04C 1.47(2) . ?
N03E C03R 1.22(2) . ?
N03E C043 1.50(2) . ?
N03E C04U 1.41(2) . ?
N03F C03P 1.336(18) . ?
N03F C04M 1.461(2) . ?
C03G H03G 0.9500 . ?
O03H O2AA 1.54(6) . ?
O03H O03I 1.77(6) . ?
O03H O4AA 1.70(6) . ?
C03I H03A 0.9800 . ?
C03I H03B 0.9800 . ?
C03I H03C 0.9800 . ?
O03J O3AA 1.71(6) . ?
O03J O03I 1.33(7) . ?
N03L C03U 1.30(3) . ?
N03L C04O 1.43(3) . ?
N03L C04Z 1.37(3) . ?
N03M C045 1.30(3) . ?
N03M C04G 1.39(3) . ?
N03M C056 1.450(2) . ?
C03N H03N 0.9500 . ?
C03N C03X 1.3501(7) . ?
N03O C040 1.389(19) . ?
N03O C046 1.36(2) . ?
N03O C04E 1.385(19) . ?
C03P H03P 0.9500 . ?
C03R H03R 0.9500 . ?
C03T H03H 0.9800 . ?
C03T H03I 0.9800 . ?
C03T H03J 0.9800 . ?
C03U H03U 0.9500 . ?
C03U N047 1.16(3) . ?
N03V C045 1.15(3) . ?
N03V C04F 1.48(3) . ?
N03V C052 1.23(3) . ?
C03W H03D 0.9800 . ?
C03W H03E 0.9800 . ?
C03W H03F 0.9800 . ?
C03X H03X 0.9500 . ?
C03Z H03Z 0.9500 . ?
C03Z N042 1.30(2) . ?
C040 H040 0.9500 . ?
C040 C04C 1.3500(7) . ?
C041 H041 0.9500 . ?
C041 C049 1.3500(7) . ?
N042 C049 1.36(2) . ?
N042 C25 1.45(2) . ?
C043 H04F 0.9900 . ?
C043 H04G 0.9900 . ?
C043 C04Y 1.5299(10) . ?
C044 H04P 0.9900 . ?
C044 H04Q 0.9900 . ?
C044 C04D 1.5299(9) . ?
C045 H045 0.9500 . ?
C046 H046 0.9500 . ?
N047 C051 1.470(2) . ?
N047 C058 1.46(3) . ?
C048 H04C 0.9800 . ?
C048 H04D 0.9800 . ?
C048 H04E 0.9800 . ?
C049 H049 0.9500 . ?
C04B H04L 0.9500 . ?
C04B C04K 1.3500(7) . ?
C04C H04R 0.9500 . ?
C04D H04S 0.9597 . ?
C04D H04T 0.9604 . ?
C04D H04V 0.9595 . ?
C04E H04W 0.9800 . ?
C04E H04X 0.9800 . ?
C04E H04Y 0.9800 . ?
C04F H1 0.9500 . ?
C04F C04G 1.3499(7) . ?
C04G H2 0.9500 . ?
C04H H04H 0.9500 . ?
C04H C04U 1.3499(7) . ?
C04I H04M 0.9900 . ?
C04I H04N 0.9900 . ?
C04I C0AA 1.5318(9) . ?
C04K H04O 0.9500 . ?
C04M H04A 0.9900 . ?
C04M H04B 0.9900 . ?
C04M C059 1.5319(9) . ?
C04O H04Z 0.9500 . ?
C04O C058 1.3500(7) . ?
C04U H04U 0.9500 . ?
C04Y H04I 0.9800 . ?
C04Y H04J 0.9800 . ?
C04Y H04K 0.9800 . ?
C04Z H04 0.9800 . ?
C04Z H 0.9800 . ?
C04Z HA 0.9800 . ?
C050 H05D 0.9900 . ?
C050 H05E 0.9900 . ?
C050 C26 1.5320(9) . ?
C051 H05I 0.9900 . ?
C051 H05J 0.9900 . ?
C051 C161 1.5319(9) . ?
C052 H05K 0.9900 . ?
C052 H05L 0.9900 . ?
C052 C62 1.5319(9) . ?
C056 H05M 0.9597 . ?
C056 H05N 0.9600 . ?
C056 H05O 0.9600 . ?
C057 H05F 0.9800 . ?
C057 H05G 0.9800 . ?
C057 H05H 0.9800 . ?
C058 H058 0.9500 . ?
C059 H05A 0.9601 . ?
C059 H05B 0.9604 . ?
C059 H05C 0.9607 . ?
C52 H52A 0.9604 . ?
C52 H52B 0.9599 . ?
C52 H52C 0.9604 . ?
C52 C25 1.5299(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9598 . ?
C26 H26C 0.9600 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C161 H16A 0.9605 . ?
C161 H16B 0.9598 . ?
C161 H16C 0.9594 . ?

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
O00W Ti01 O010 87.9(2) . . ?
O00W Ti01 O019 170.6(2) . . ?
O00W Ti01 O01U 89.4(2) . . ?
O00Y Ti01 O00W 96.4(2) . . ?
O00Y Ti01 O010 91.9(2) . . ?
O00Y Ti01 O018 102.3(2) . . ?
O00Y Ti01 O019 89.4(2) . . ?
O00Y Ti01 O01U 165.8(2) . . ?
O010 Ti01 O01U 75.3(2) . . ?
O018 Ti01 O00W 93.0(2) . . ?
O018 Ti01 O010 165.6(2) . . ?
O018 Ti01 O019 93.0(2) . . ?
O018 Ti01 O01U 90.3(2) . . ?
O019 Ti01 O010 84.4(2) . . ?
O019 Ti01 O01U 83.4(2) . . ?
O00X Ti02 O01H 89.1(2) . 3_666 ?
O00X Ti02 O01S 94.6(2) . 3_666 ?
O00X Ti02 O01W 92.7(2) . . ?
O00X Ti02 O01Z 164.7(2) . 3_666 ?
O01B Ti02 O00X 103.2(2) . . ?
O01B Ti02 O01H 166.1(2) . 3_666 ?
O01B Ti02 O01S 95.2(2) . 3_666 ?
O01B Ti02 O01W 88.7(2) . . ?
O01B Ti02 O01Z 91.8(2) . 3_666 ?
O01S Ti02 O01H 90.1(2) 3_666 3_666 ?
O01S Ti02 O01W 170.7(2) 3_666 . ?
O01S Ti02 O01Z 87.0(2) 3_666 3_666 ?
O01W Ti02 O01H 84.3(2) . 3_666 ?
O01W Ti02 O01Z 84.4(2) . 3_666 ?
O01Z Ti02 O01H 75.6(2) 3_666 3_666 ?
O00V Ti03 O014 89.0(2) 3_666 . ?
O00V Ti03 O01L 90.0(2) 3_666 3_666 ?
O00V Ti03 O01Y 173.0(2) 3_666 . ?
O00Z Ti03 O00V 96.1(2) . 3_666 ?
O00Z Ti03 O014 166.7(2) . . ?
O00Z Ti03 O01I 104.4(2) . . ?
O00Z Ti03 O01L 89.9(2) . 3_666 ?
O00Z Ti03 O01Y 89.6(2) . . ?
O01I Ti03 O00V 89.9(2) . 3_666 ?
O01I Ti03 O014 87.8(2) . . ?
O01I Ti03 O01L 165.5(2) . 3_666 ?
O01I Ti03 O01Y 92.6(2) . . ?
O01L Ti03 O014 77.8(2) 3_666 . ?
O01Y Ti03 O014 84.5(2) . . ?
O01Y Ti03 O01L 86.0(2) . 3_666 ?
O00Y Ti04 O012 94.5(2) . 3_666 ?
O00Y Ti04 O016 88.1(2) . . ?
O00Y Ti04 O01A 87.7(2) . . ?
O00Y Ti04 O01F 164.9(2) . . ?
O012 Ti04 O016 170.9(2) 3_666 . ?
O012 Ti04 O01A 87.1(2) 3_666 . ?
O012 Ti04 O01F 88.1(2) 3_666 . ?
O016 Ti04 O01A 84.3(2) . . ?
O016 Ti04 O01F 87.2(2) . . ?
O01F Ti04 O01A 77.6(2) . . ?
O01I Ti04 O00Y 104.2(2) . . ?
O01I Ti04 O012 92.8(2) . 3_666 ?
O01I Ti04 O016 94.9(2) . . ?
O01I Ti04 O01A 168.1(2) . . ?
O01I Ti04 O01F 90.5(2) . . ?
O015 Ti05 O017 86.8(2) . 3_666 ?
O015 Ti05 O01X 87.6(2) . . ?
O015 Ti05 O023 171.9(2) . . ?
O01B Ti05 O015 94.6(2) . . ?
O01B Ti05 O017 88.6(2) . 3_666 ?
O01B Ti05 O01X 166.4(2) . . ?
O01B Ti05 O023 88.9(2) . . ?
O01G Ti05 O015 91.7(2) . . ?
O01G Ti05 O017 168.4(2) . 3_666 ?
O01G Ti05 O01B 103.0(2) . . ?
O01G Ti05 O01X 90.3(2) . . ?
O01G Ti05 O023 94.6(2) . . ?
O01X Ti05 O017 78.1(2) . 3_666 ?
O023 Ti05 O017 86.0(2) . 3_666 ?
O023 Ti05 O01X 87.3(2) . . ?
O00X Ti06 O00Z 102.6(2) . . ?
O00X Ti06 O01N 94.6(2) . 3_666 ?
O00X Ti06 O01O 92.4(2) . . ?
O00X Ti06 O021 90.7(2) . 3_666 ?
O00X Ti06 O025 166.5(2) . 3_666 ?
O00Z Ti06 O01N 93.9(2) . 3_666 ?
O00Z Ti06 O01O 87.9(2) . . ?
O00Z Ti06 O021 165.4(2) . 3_666 ?
O00Z Ti06 O025 90.5(2) . 3_666 ?
O01N Ti06 O01O 172.2(2) 3_666 . ?
O01N Ti06 O021 91.1(2) 3_666 3_666 ?
O01N Ti06 O025 87.7(2) 3_666 3_666 ?
O01O Ti06 O021 85.3(2) . 3_666 ?
O01O Ti06 O025 84.6(2) . 3_666 ?
O021 Ti06 O025 75.9(2) 3_666 3_666 ?
O018 Ti07 O01C 102.6(2) . . ?
O018 Ti07 O01E 165.1(2) . . ?
O018 Ti07 O01K 96.5(2) . . ?
O018 Ti07 O01R 90.9(2) . . ?
O018 Ti07 O022 92.7(2) . . ?
O01C Ti07 O01E 91.4(2) . . ?
O01C Ti07 O01K 94.5(2) . . ?
O01C Ti07 O01R 164.9(2) . . ?
O01C Ti07 O022 87.9(2) . . ?
O01K Ti07 O01E 87.4(2) . . ?
O01K Ti07 O01R 90.6(2) . . ?
O01K Ti07 O022 169.7(2) . . ?
O01R Ti07 O01E 74.6(2) . . ?
O01R Ti07 O022 84.7(2) . . ?
O022 Ti07 O01E 82.6(2) . . ?
O00V Ti08 O011 89.9(2) . 3_666 ?
O00V Ti08 O012 91.8(2) . . ?
O00V Ti08 O01M 173.0(2) . 3_666 ?
O00V Ti08 O01V 91.2(2) . . ?
O011 Ti08 O01M 83.4(2) 3_666 3_666 ?
O012 Ti08 O011 87.9(2) . 3_666 ?
O012 Ti08 O01M 90.0(2) . 3_666 ?
O012 Ti08 O01V 172.9(2) . . ?
O013 Ti08 O00V 99.0(2) . . ?
O013 Ti08 O011 169.3(2) . 3_666 ?
O013 Ti08 O012 97.6(2) . . ?
O013 Ti08 O01M 87.4(2) . 3_666 ?
O013 Ti08 O01V 88.3(2) . . ?
O01V Ti08 O011 85.6(2) . 3_666 ?
O01V Ti08 O01M 86.3(2) . 3_666 ?
O01C Ti09 O01G 102.3(2) . . ?
O01C Ti09 O01P 97.5(2) . . ?
O01C Ti09 O01Q 91.2(2) . . ?
O01C Ti09 O01T 88.9(2) . . ?
O01C Ti09 O028 165.8(2) . . ?
O01G Ti09 O01P 91.2(2) . . ?
O01G Ti09 O01Q 165.8(2) . . ?
O01G Ti09 O01T 91.0(2) . . ?
O01G Ti09 O028 89.3(2) . . ?
O01P Ti09 O01Q 91.4(2) . . ?
O01P Ti09 O01T 172.6(2) . . ?
O01P Ti09 O028 90.4(2) . . ?
O01Q Ti09 O01T 84.9(2) . . ?
O01Q Ti09 O028 76.8(2) . . ?
O01T Ti09 O028 82.6(2) . . ?
O013 Ti0A O015 98.2(2) . . ?
O013 Ti0A O01D 169.5(2) . . ?
O013 Ti0A O01P 99.3(2) . . ?
O013 Ti0A O024 88.5(2) . 3_666 ?
O013 Ti0A O027 89.4(2) . . ?
O015 Ti0A O01D 87.3(2) . . ?
O015 Ti0A O024 89.2(2) . 3_666 ?
O015 Ti0A O027 171.0(2) . . ?
O01P Ti0A O015 91.3(2) . . ?
O01P Ti0A O01D 89.5(2) . . ?
O01P Ti0A O024 172.0(2) . 3_666 ?
O01P Ti0A O027 92.3(2) . . ?
O024 Ti0A O01D 82.6(2) 3_666 . ?
O027 Ti0A O01D 84.5(2) . . ?
O027 Ti0A O024 86.1(2) . 3_666 ?
O020 Ti0B O02L 92.4(2) . . ?
O020 Ti0B O02M 91.7(3) . . ?
O020 Ti0B O035 141.5(5) . . ?
O020 Ti0B O03S 81.0(3) . . ?
O020 Ti0B O2 165.6(5) . . ?
O02L Ti0B O02M 152.7(3) . . ?
O02L Ti0B O03S 77.4(4) . . ?
O02L Ti0B O2 83.7(4) . . ?
O02M Ti0B O03S 76.6(4) . . ?
O02M Ti0B O2 85.6(4) . . ?
O02S Ti0B O020 103.1(3) . . ?
O02S Ti0B O02L 101.3(3) . . ?
O02S Ti0B O02M 104.0(3) . . ?
O02S Ti0B O035 115.4(5) . . ?
O02S Ti0B O03S 175.8(4) . . ?
O02S Ti0B O2 91.2(5) . . ?
O035 Ti0B O02L 80.6(4) . . ?
O035 Ti0B O02M 79.4(4) . . ?
O2 Ti0B O03S 84.7(5) . . ?
O026 Ti0C S00U 128.2(2) . . ?
O026 Ti0C O02C 103.5(3) . . ?
O026 Ti0C O02E 92.1(3) . . ?
O026 Ti0C O02J 91.1(3) . . ?
O026 Ti0C O02R 92.9(3) . . ?
O026 Ti0C O02W 164.5(3) . . ?
O026 Ti0C O2AA 133(2) . . ?
O026 Ti0C O3AA 119(2) . . ?
O02C Ti0C S00U 128.3(2) . . ?
O02C Ti0C O02E 90.9(3) . . ?
O02C Ti0C O02J 92.2(3) . . ?
O02C Ti0C O02R 163.6(3) . . ?
O02C Ti0C O02W 92.0(3) . . ?
O02C Ti0C O2AA 111.6(17) . . ?
O02C Ti0C O3AA 123(2) . . ?
O02E Ti0C S00U 86.75(18) . . ?
O02E Ti0C O02R 87.1(3) . . ?
O02E Ti0C O02W 86.7(3) . . ?
O02E Ti0C O2AA 117.2(9) . . ?
O02E Ti0C O3AA 53.9(4) . . ?
O02J Ti0C S00U 88.11(19) . . ?
O02J Ti0C O02E 174.9(2) . . ?
O02J Ti0C O02R 88.7(3) . . ?
O02J Ti0C O02W 89.1(3) . . ?
O02J Ti0C O2AA 57.8(10) . . ?
O02J Ti0C O3AA 121.0(4) . . ?
O02R Ti0C S00U 35.3(2) . . ?
O02R Ti0C O02W 71.6(4) . . ?
O02R Ti0C O2AA 55.8(14) . . ?
O02R Ti0C O3AA 44.9(18) . . ?
O02W Ti0C S00U 36.3(2) . . ?
O02W Ti0C O2AA 38(2) . . ?
O02W Ti0C O3AA 48.7(17) . . ?
O2AA Ti0C S00U 33.09(14) . . ?
O3AA Ti0C S00U 32.9(2) . . ?
O3AA Ti0C O2AA 65.1(5) . . ?
O01J Ti0D O02D 92.3(2) . . ?
O01J Ti0D O02K 92.6(2) . . ?
O01J Ti0D O02O 169.1(3) . . ?
O01J Ti0D O02T 83.8(2) . . ?
O01J Ti0D O0AA 144.1(10) . . ?
O02D Ti0D O02K 158.4(3) . . ?
O02D Ti0D O02O 86.6(3) . . ?
O02D Ti0D O02T 77.3(3) . . ?
O02D Ti0D O0AA 82.2(11) . . ?
O02K Ti0D O02O 84.6(3) . . ?
O02K Ti0D O02T 82.4(3) . . ?
O02K Ti0D O0AA 81.5(10) . . ?
O02O Ti0D O02T 85.3(3) . . ?
O02Q Ti0D O01J 99.8(3) . . ?
O02Q Ti0D O02D 100.5(3) . . ?
O02Q Ti0D O02K 99.3(3) . . ?
O02Q Ti0D O02O 91.0(3) . . ?
O02Q Ti0D O02T 175.8(3) . . ?
O02Q Ti0D O0AA 116.1(10) . . ?
O0AA Ti0D O02T 60.3(10) . . ?
O01A S0E O010 109.7(3) . . ?
O02H S0E O010 111.1(4) . . ?
O02H S0E O01A 110.9(3) . . ?
O02H S0E O02L 111.2(4) . . ?
O02L S0E O010 107.9(3) . . ?
O02L S0E O01A 105.8(3) . . ?
O014 S0F O011 108.7(3) . . ?
O014 S0F O01F 108.0(3) . . ?
O01F S0F O011 108.5(3) . . ?
O029 S0F O011 110.8(3) . . ?
O029 S0F O014 111.0(3) . . ?
O029 S0F O01F 109.7(3) . . ?
O01L S0G O025 109.8(3) . . ?
O01L S0G O02D 105.5(3) . . ?
O02A S0G O01L 110.0(3) . . ?
O02A S0G O025 110.6(3) . . ?
O02A S0G O02D 112.2(4) . . ?
O02D S0G O025 108.6(3) . . ?
O017 S0H O02M 105.1(4) . . ?
O01Z S0H O017 108.9(3) . . ?
O01Z S0H O02M 108.3(3) . . ?
O02I S0H O017 111.5(4) . . ?
O02I S0H O01Z 111.2(4) . . ?
O02I S0H O02M 111.6(4) . . ?
O01H S0I O021 110.3(3) . . ?
O01H S0I O02E 108.0(3) . . ?
O021 S0I O02E 107.8(4) . . ?
O02G S0I O01H 111.0(4) . . ?
O02G S0I O021 111.0(4) . . ?
O02G S0I O02E 108.6(4) . . ?
O00W S0J O026 108.4(3) . . ?
O01S S0J O00W 106.7(3) . . ?
O01S S0J O026 108.8(3) . . ?
O020 S0J O00W 112.0(3) . . ?
O020 S0J O01S 113.6(3) . . ?
O020 S0J O026 107.1(3) . . ?
O01D S0K O028 108.8(3) . . ?
O01X S0K O01D 108.8(3) . . ?
O01X S0K O028 108.6(3) . . ?
O02B S0K O01D 110.2(3) . . ?
O02B S0K O01X 110.4(3) . . ?
O02B S0K O028 110.1(3) . . ?
O01R S0L O02J 107.8(3) . . ?
O01U S0L O01R 109.7(3) . . ?
O01U S0L O02J 107.7(3) . . ?
O02F S0L O01R 111.5(4) . . ?
O02F S0L O01U 111.7(4) . . ?
O02F S0L O02J 108.2(4) . . ?
O01J S0M O01K 112.8(3) . . ?
O01J S0M O01N 112.8(3) . . ?
O01J S0M O02C 107.1(3) . . ?
O01K S0M O02C 108.6(3) . . ?
O01N S0M O01K 107.1(3) . . ?
O01N S0M O02C 108.3(3) . . ?
O01E S0N O01Q 109.1(3) . . ?
O02K S0N O01E 109.0(4) . . ?
O02K S0N O01Q 106.3(4) . . ?
O02N S0N O01E 110.3(4) . . ?
O02N S0N O01Q 110.6(4) . . ?
O02N S0N O02K 111.3(4) . . ?
O01M S0O O024 110.9(3) . . ?
O01M S0O O035 99.2(5) . . ?
O01M S0O O1AA 104.2(6) . . ?
O024 S0O O035 98.0(5) . . ?
O024 S0O O1AA 104.3(6) . . ?
O02Y S0O O01M 116.2(7) . . ?
O02Y S0O O024 115.2(7) . . ?
O02Y S0O O035 114.8(8) . . ?
O2 S0O O01M 114.1(6) . . ?
O2 S0O O024 115.4(6) . . ?
O2 S0O O1AA 106.8(8) . . ?
O01V S0P O027 109.6(3) . . ?
O01V S0P O0AA 93.6(15) . . ?
O027 S0P O0AA 90.3(15) . . ?
O02O S0P O01V 111.8(4) . . ?
O02O S0P O027 110.6(4) . . ?
O02V S0P O01V 109.3(4) . . ?
O02V S0P O027 108.5(4) . . ?
O02V S0P O02O 107.0(5) . . ?
O02V S0P O0AA 142.4(16) . . ?
O019 S0Q O016 110.0(3) . . ?
O02P S0Q O016 107.9(4) . . ?
O02P S0Q O019 108.2(4) . . ?
O02U S0Q O016 110.9(4) . . ?
O02U S0Q O019 111.2(4) . . ?
O02U S0Q O02P 108.6(5) . . ?
O01T S0R O022 111.9(3) . . ?
O01T S0R O02Z 102.1(4) . . ?
O022 S0R O02Z 105.5(4) . . ?
O02X S0R O01T 114.0(4) . . ?
O02X S0R O022 113.0(4) . . ?
O02X S0R O02Z 109.4(5) . . ?
O01W S0S O034 104.8(6) . . ?
O01W S0S O1 100.6(10) . . ?
O023 S0S O01W 110.7(3) . . ?
O023 S0S O034 104.9(6) . . ?
O023 S0S O1 95.7(9) . . ?
O033 S0S O01W 113.4(6) . . ?
O033 S0S O023 112.4(6) . . ?
O033 S0S O034 110.0(7) . . ?
O0 S0S O01W 117.6(9) . . ?
O0 S0S O023 118.9(9) . . ?
O0 S0S O1 109.1(14) . . ?
O01O S0T O04S 104.6(8) . . ?
O01O S0T O03L 93.6(8) . . ?
O01Y S0T O01O 115.3(3) . . ?
O01Y S0T O03K 113.9(6) . . ?
O01Y S0T O04S 101.4(8) . . ?
O01Y S0T O03L 93.0(8) . . ?
O03K S0T O01O 118.7(6) . . ?
O03K S0T O04S 99.1(10) . . ?
O04T S0T O01O 117.7(8) . . ?
O04T S0T O01Y 126.6(8) . . ?
O04T S0T O03L 90.0(14) . . ?
O02R S00U Ti0C 49.2(3) . . ?
O02R S00U O02W 98.8(4) . . ?
O02W S00U Ti0C 49.6(3) . . ?
O03H S00U Ti0C 122.6(4) . . ?
O03H S00U O02R 113.3(5) . . ?
O03H S00U O02W 108.9(6) . . ?
O03H S00U O03J 114.7(5) . . ?
O03H S00U O2AA 64(3) . . ?
O03H S00U O3AA 173(3) . . ?
O03H S00U O03I 76(3) . . ?
O03H S00U O4AA 72(3) . . ?
O03J S00U Ti0C 122.6(4) . . ?
O03J S00U O02R 109.8(6) . . ?
O03J S00U O02W 110.3(5) . . ?
O2AA S00U Ti0C 61(3) . . ?
O2AA S00U O02R 86(3) . . ?
O2AA S00U O02W 56(3) . . ?
O2AA S00U O03J 161(3) . . ?
O3AA S00U Ti0C 51(3) . . ?
O3AA S00U O02R 63(3) . . ?
O3AA S00U O02W 68(3) . . ?
O3AA S00U O03J 72(3) . . ?
O3AA S00U O2AA 109.4(9) . . ?
O3AA S00U O4AA 109.4(9) . . ?
O03I S00U Ti0C 138(3) . . ?
O03I S00U O02R 164(3) . . ?
O03I S00U O02W 90(3) . . ?
O03I S00U O03J 55(3) . . ?
O03I S00U O2AA 109.5(9) . . ?
O03I S00U O3AA 109.6(9) . . ?
O03I S00U O4AA 109.3(9) . . ?
O4AA S00U Ti0C 112(3) . . ?
O4AA S00U O02R 64(3) . . ?
O4AA S00U O02W 160(3) . . ?
O4AA S00U O03J 86(3) . . ?
O4AA S00U O2AA 109.6(9) . . ?
Ti08 O00V Ti03 140.0(3) . 3_666 ?
S0J O00W Ti01 149.2(3) . . ?
Ti06 O00X Ti02 149.3(3) . . ?
Ti01 O00Y Ti04 142.1(3) . . ?
Ti03 O00Z Ti06 141.6(3) . . ?
S0E O010 Ti01 131.1(3) . . ?
S0F O011 Ti08 129.5(3) . 3_666 ?
Ti08 O012 Ti04 136.1(3) . 3_666 ?
Ti0A O013 Ti08 144.3(3) . . ?
S0F O014 Ti03 128.1(3) . . ?
Ti0A O015 Ti05 136.1(3) . . ?
S0Q O016 Ti04 135.4(3) . . ?
S0H O017 Ti05 130.5(3) . 3_666 ?
Ti07 O018 Ti01 148.4(3) . . ?
S0Q O019 Ti01 140.4(3) . . ?
S0E O01A Ti04 130.8(3) . . ?
Ti02 O01B Ti05 140.9(3) . . ?
Ti09 O01C Ti07 140.6(3) . . ?
S0K O01D Ti0A 129.2(3) . . ?
S0N O01E Ti07 133.6(3) . . ?
S0F O01F Ti04 127.9(3) . . ?
Ti05 O01G Ti09 141.5(3) . . ?
S0I O01H Ti02 139.9(3) . 3_666 ?
Ti04 O01I Ti03 141.9(3) . . ?
S0M O01J Ti0D 141.8(3) . . ?
S0M O01K Ti07 147.1(3) . . ?
S0G O01L Ti03 129.6(3) . 3_666 ?
S0O O01M Ti08 133.0(3) . 3_666 ?
S0M O01N Ti06 151.6(3) . 3_666 ?
S0T O01O Ti06 137.1(3) . . ?
Ti0A O01P Ti09 140.4(3) . . ?
S0N O01Q Ti09 132.6(3) . . ?
S0L O01R Ti07 139.9(3) . . ?
S0J O01S Ti02 148.8(3) . 3_666 ?
S0R O01T Ti09 132.2(4) . . ?
S0L O01U Ti01 139.2(3) . . ?
S0P O01V Ti08 137.8(3) . . ?
S0S O01W Ti02 139.2(3) . . ?
S0K O01X Ti05 128.8(3) . . ?
S0T O01Y Ti03 133.2(3) . . ?
S0H O01Z Ti02 131.1(3) . 3_666 ?
S0J O020 Ti0B 144.9(4) . . ?
S0I O021 Ti06 138.8(3) . 3_666 ?
S0R O022 Ti07 132.1(3) . . ?
S0S O023 Ti05 135.6(4) . . ?
S0O O024 Ti0A 132.0(3) . 3_666 ?
S0G O025 Ti06 130.2(3) . 3_666 ?
S0J O026 Ti0C 156.4(4) . . ?
S0P O027 Ti0A 136.7(3) . . ?
S0K O028 Ti09 126.0(3) . . ?
S0M O02C Ti0C 160.0(4) . . ?
S0G O02D Ti0D 146.8(4) . . ?
S0I O02E Ti0C 149.2(4) . . ?
S0L O02J Ti0C 147.4(4) . . ?
S0N O02K Ti0D 149.3(4) . . ?
S0E O02L Ti0B 146.2(4) . . ?
S0H O02M Ti0B 143.9(4) . . ?
S0P O02O Ti0D 151.3(5) . . ?
S00U O02R Ti0C 95.4(5) . . ?
S00U O02R O3AA 55.9(14) . . ?
S00U O02R O4AA 55.2(15) . . ?
O3AA O02R Ti0C 69(2) . . ?
O3AA O02R O4AA 98(2) . . ?
O4AA O02R Ti0C 148.6(18) . . ?
S00U O02W Ti0C 94.1(5) . . ?
S00U O02W O3AA 52.7(13) . . ?
O2AA O02W Ti0C 82(3) . . ?
O2AA O02W S00U 57.5(14) . . ?
O2AA O02W O3AA 99(2) . . ?
O3AA O02W Ti0C 67(2) . . ?
C036 N030 C03I 126.9(10) . . ?
C03P N030 C036 108.7(11) . . ?
C03P N030 C03I 124.3(11) . . ?
C037 N031 C03N 107.5(12) . . ?
C037 N031 C048 129.1(14) . . ?
C03N N031 C048 123.4(13) . . ?
C03R N032 C03W 126.4(15) . . ?
C04H N032 C03R 107.7(15) . . ?
C04H N032 C03W 125.7(14) . . ?
S0O O035 Ti0B 149.3(9) . . ?
N030 C036 H036 125.9 . . ?
C038 C036 N030 108.2(10) . . ?
C038 C036 H036 125.9 . . ?
N031 C037 H037 124.2 . . ?
N03C C037 N031 111.6(14) . . ?
N03C C037 H037 124.2 . . ?
C036 C038 H038 127.4 . . ?
C036 C038 N03F 105.2(10) . . ?
N03F C038 H038 127.4 . . ?
C03G N039 C04I 126.8(16) . . ?
C03G N039 C04K 105.3(14) . . ?
C04K N039 C04I 127.3(14) . . ?
C03Z N03A C03T 124.6(14) . . ?
C03Z N03A C041 106.5(13) . . ?
C041 N03A C03T 128.5(14) . . ?
C03G N03B C057 131.5(16) . . ?
C04B N03B C03G 106.9(14) . . ?
C04B N03B C057 121.4(15) . . ?
C037 N03C C03X 108.5(12) . . ?
C037 N03C C050 124.9(14) . . ?
C03X N03C C050 126.6(12) . . ?
C044 N03D C046 125.9(15) . . ?
C044 N03D C04C 131.6(13) . . ?
C046 N03D C04C 102.3(12) . . ?
C03R N03E C043 127.2(16) . . ?
C03R N03E C04U 109.0(15) . . ?
C04U N03E C043 123.8(14) . . ?
C038 N03F C04M 126.8(11) . . ?
C03P N03F C038 110.7(10) . . ?
C03P N03F C04M 122.5(11) . . ?
N039 C03G N03B 113.3(16) . . ?
N039 C03G H03G 123.4 . . ?
N03B C03G H03G 123.4 . . ?
S00U O03H O2AA 58.2(14) . . ?
S00U O03H O03I 52.4(16) . . ?
S00U O03H O4AA 54.3(16) . . ?
O2AA O03H O03I 91(2) . . ?
O2AA O03H O4AA 94(2) . . ?
O4AA O03H O03I 86(2) . . ?
N030 C03I H03A 109.5 . . ?
N030 C03I H03B 109.5 . . ?
N030 C03I H03C 109.5 . . ?
H03A C03I H03B 109.5 . . ?
H03A C03I H03C 109.5 . . ?
H03B C03I H03C 109.5 . . ?
S00U O03J O3AA 53.7(14) . . ?
O03I O03J S00U 62.3(16) . . ?
O03I O03J O3AA 101(3) . . ?
C03U N03L C04O 101(2) . . ?
C03U N03L C04Z 129(2) . . ?
C04Z N03L C04O 130(2) . . ?
C045 N03M C04G 110.9(17) . . ?
C045 N03M C056 134(2) . . ?
C04G N03M C056 114.7(17) . . ?
N031 C03N H03N 126.0 . . ?
C03X C03N N031 108.0(13) . . ?
C03X C03N H03N 126.0 . . ?
C046 N03O C040 108.2(12) . . ?
C046 N03O C04E 122.3(13) . . ?
C04E N03O C040 129.5(13) . . ?
N030 C03P N03F 107.0(11) . . ?
N030 C03P H03P 126.5 . . ?
N03F C03P H03P 126.5 . . ?
N032 C03R H03R 125.0 . . ?
N03E C03R N032 110.0(16) . . ?
N03E C03R H03R 125.0 . . ?
N03A C03T H03H 109.5 . . ?
N03A C03T H03I 109.5 . . ?
N03A C03T H03J 109.5 . . ?
H03H C03T H03I 109.5 . . ?
H03H C03T H03J 109.5 . . ?
H03I C03T H03J 109.5 . . ?
N03L C03U H03U 119.3 . . ?
N047 C03U N03L 121(3) . . ?
N047 C03U H03U 119.3 . . ?
C045 N03V C04F 110(2) . . ?
C045 N03V C052 127(2) . . ?
C052 N03V C04F 123(2) . . ?
N032 C03W H03D 109.5 . . ?
N032 C03W H03E 109.5 . . ?
N032 C03W H03F 109.5 . . ?
H03D C03W H03E 109.5 . . ?
H03D C03W H03F 109.5 . . ?
H03E C03W H03F 109.5 . . ?
N03C C03X H03X 127.8 . . ?
C03N C03X N03C 104.3(12) . . ?
C03N C03X H03X 127.8 . . ?
N03A C03Z H03Z 126.0 . . ?
N042 C03Z N03A 107.9(16) . . ?
N042 C03Z H03Z 126.0 . . ?
N03O C040 H040 126.5 . . ?
C04C C040 N03O 107.1(13) . . ?
C04C C040 H040 126.5 . . ?
N03A C041 H041 126.4 . . ?
C049 C041 N03A 107.1(15) . . ?
C049 C041 H041 126.4 . . ?
C03Z N042 C049 110.7(15) . . ?
C03Z N042 C25 126.6(15) . . ?
C049 N042 C25 122.0(13) . . ?
N03E C043 H04F 108.8 . . ?
N03E C043 H04G 108.8 . . ?
N03E C043 C04Y 113.6(14) . . ?
H04F C043 H04G 107.7 . . ?
C04Y C043 H04F 108.8 . . ?
C04Y C043 H04G 108.8 . . ?
N03D C044 H04P 108.3 . . ?
N03D C044 H04Q 108.3 . . ?
N03D C044 C04D 115.9(14) . . ?
H04P C044 H04Q 107.4 . . ?
C04D C044 H04P 108.3 . . ?
C04D C044 H04Q 108.3 . . ?
N03M C045 H045 124.1 . . ?
N03V C045 N03M 112(2) . . ?
N03V C045 H045 124.1 . . ?
N03D C046 H046 124.0 . . ?
N03O C046 N03D 112.0(14) . . ?
N03O C046 H046 124.0 . . ?
C03U N047 C051 126(2) . . ?
C03U N047 C058 105.5(18) . . ?
C058 N047 C051 128.1(16) . . ?
N031 C048 H04C 109.5 . . ?
N031 C048 H04D 109.5 . . ?
N031 C048 H04E 109.5 . . ?
H04C C048 H04D 109.5 . . ?
H04C C048 H04E 109.5 . . ?
H04D C048 H04E 109.5 . . ?
C041 C049 N042 107.6(15) . . ?
C041 C049 H049 126.2 . . ?
N042 C049 H049 126.2 . . ?
N03B C04B H04L 126.5 . . ?
N03B C04B C04K 107.0(14) . . ?
C04K C04B H04L 126.5 . . ?
N03D C04C H04R 124.9 . . ?
C040 C04C N03D 110.3(13) . . ?
C040 C04C H04R 124.9 . . ?
C044 C04D H04S 111.1 . . ?
C044 C04D H04T 107.4 . . ?
C044 C04D H04V 109.9 . . ?
H04S C04D H04T 109.4 . . ?
H04S C04D H04V 109.5 . . ?
H04T C04D H04V 109.5 . . ?
N03O C04E H04W 109.5 . . ?
N03O C04E H04X 109.5 . . ?
N03O C04E H04Y 109.5 . . ?
H04W C04E H04X 109.5 . . ?
H04W C04E H04Y 109.5 . . ?
H04X C04E H04Y 109.5 . . ?
N03V C04F H1 128.0 . . ?
C04G C04F N03V 104.1(18) . . ?
C04G C04F H1 128.0 . . ?
N03M C04G H2 128.4 . . ?
C04F C04G N03M 103.1(18) . . ?
C04F C04G H2 128.4 . . ?
N032 C04H H04H 125.5 . . ?
N032 C04H C04U 109.1(15) . . ?
C04U C04H H04H 125.5 . . ?
N039 C04I H04M 105.7 . . ?
N039 C04I H04N 105.7 . . ?
N039 C04I C0AA 126.5(17) . . ?
H04M C04I H04N 106.1 . . ?
C0AA C04I H04M 105.7 . . ?
C0AA C04I H04N 105.7 . . ?
N039 C04K H04O 126.3 . . ?
C04B C04K N039 107.4(14) . . ?
C04B C04K H04O 126.3 . . ?
N03F C04M H04A 110.9 . . ?
N03F C04M H04B 110.9 . . ?
N03F C04M C059 104.2(11) . . ?
H04A C04M H04B 108.9 . . ?
C059 C04M H04A 110.9 . . ?
C059 C04M H04B 110.9 . . ?
N03L C04O H04Z 126.4 . . ?
C058 C04O N03L 107(2) . . ?
C058 C04O H04Z 126.4 . . ?
N03E C04U H04U 128.0 . . ?
C04H C04U N03E 104.0(14) . . ?
C04H C04U H04U 128.0 . . ?
C043 C04Y H04I 109.5 . . ?
C043 C04Y H04J 109.5 . . ?
C043 C04Y H04K 109.5 . . ?
H04I C04Y H04J 109.5 . . ?
H04I C04Y H04K 109.5 . . ?
H04J C04Y H04K 109.5 . . ?
N03L C04Z H04 109.5 . . ?
N03L C04Z H 109.5 . . ?
N03L C04Z HA 109.5 . . ?
H04 C04Z H 109.5 . . ?
H04 C04Z HA 109.5 . . ?
H C04Z HA 109.5 . . ?
N03C C050 H05D 109.4 . . ?
N03C C050 H05E 109.4 . . ?
N03C C050 C26 111.2(13) . . ?
H05D C050 H05E 108.0 . . ?
C26 C050 H05D 109.4 . . ?
C26 C050 H05E 109.4 . . ?
N047 C051 H05I 110.5 . . ?
N047 C051 H05J 110.5 . . ?
N047 C051 C161 106.10(18) . . ?
H05I C051 H05J 108.7 . . ?
C161 C051 H05I 110.5 . . ?
C161 C051 H05J 110.5 . . ?
N03V C052 H05K 99.0 . . ?
N03V C052 H05L 99.0 . . ?
N03V C052 C62 150(2) . . ?
H05K C052 H05L 103.9 . . ?
C62 C052 H05K 99.0 . . ?
C62 C052 H05L 99.0 . . ?
N03M C056 H05M 104.1 . . ?
N03M C056 H05N 114.5 . . ?
N03M C056 H05O 109.6 . . ?
H05M C056 H05N 109.4 . . ?
H05M C056 H05O 109.5 . . ?
H05N C056 H05O 109.5 . . ?
N03B C057 H05F 109.5 . . ?
N03B C057 H05G 109.5 . . ?
N03B C057 H05H 109.5 . . ?
H05F C057 H05G 109.5 . . ?
H05F C057 H05H 109.5 . . ?
H05G C057 H05H 109.5 . . ?
N047 C058 H058 127.7 . . ?
C04O C058 N047 105(2) . . ?
C04O C058 H058 127.7 . . ?
C04M C059 H05A 109.9 . . ?
C04M C059 H05B 109.0 . . ?
C04M C059 H05C 109.6 . . ?
H05A C059 H05B 109.5 . . ?
H05A C059 H05C 109.5 . . ?
H05B C059 H05C 109.4 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.4 . . ?
H52B C52 H52C 109.5 . . ?
C25 C52 H52A 108.0 . . ?
C25 C52 H52B 109.0 . . ?
C25 C52 H52C 111.4 . . ?
S0P O0AA Ti0D 148(3) . . ?
S0O O2 Ti0B 154.3(10) . . ?
S00U O2AA Ti0C 86(3) . . ?
S00U O2AA O03H 57.6(14) . . ?
O02W O2AA Ti0C 60(2) . . ?
O02W O2AA S00U 66(2) . . ?
O02W O2AA O03H 111(3) . . ?
O03H O2AA Ti0C 140(2) . . ?
S00U O3AA Ti0C 96(3) . . ?
S00U O3AA O02R 61.5(18) . . ?
S00U O3AA O02W 59.7(17) . . ?
S00U O3AA O03J 54.2(14) . . ?
O02R O3AA Ti0C 66(3) . . ?
O02R O3AA O02W 94(3) . . ?
O02R O3AA O03J 97(2) . . ?
O02W O3AA Ti0C 64(2) . . ?
O02W O3AA O03J 94(2) . . ?
O03J O3AA Ti0C 150.6(17) . . ?
S00U O03I O03H 51.9(15) . . ?
O03J O03I S00U 63.1(16) . . ?
O03J O03I O03H 103(3) . . ?
S00U O4AA O02R 60.7(18) . . ?
S00U O4AA O03H 53.8(16) . . ?
O02R O4AA O03H 99(3) . . ?
N042 C25 C52 110.7(14) . . ?
N042 C25 H25A 109.5 . . ?
N042 C25 H25B 109.5 . . ?
C52 C25 H25A 109.5 . . ?
C52 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C050 C26 H26A 109.0 . . ?
C050 C26 H26B 113.2 . . ?
C050 C26 H26C 106.2 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C052 C62 H62A 109.5 . . ?
C052 C62 H62B 109.5 . . ?
C052 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C04I C0AA H0AA 109.5 . . ?
C04I C0AA H0AB 109.5 . . ?
C04I C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C051 C161 H16A 103.2 . . ?
C051 C161 H16B 105.6 . . ?
C051 C161 H16C 119.2 . . ?
H16A C161 H16B 109.4 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 944 electrons were 
found in a volume of 2990Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
16[C6N2H11], 0.5[H2O], 0.5[H2O] per Unit Cell 
which account for 986 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.379 0.000 0.500 1470 468 '8 C6N2H11'
2 0.363 0.500 1.000 1470 469 '8 C6N2H11'
3 0.437 0.171 0.169 13 2 '0.25 H2O'
4 0.937 0.328 0.669 12 2 '0.25 H2O'
5 0.062 0.671 0.331 13 2 '0.25 H2O'
6 0.562 0.828 0.831 12 2 '0.25 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.245
_oxdiff_exptl_absorpt_empirical_full_min 0.768
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kl6-45-2_sq
_database_code_depnum_ccdc_archive 'CCDC 1964508'
loop_
_audit_author_name
_audit_author_address
'Nagaraju Narayanam'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
_audit_creation_date             2022-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O244 P8 S40 Ti44, 18(C6 H11 N2)'
_chemical_formula_sum            'C162 H297 N54 O244 P8 S40 Ti44'
_chemical_formula_weight         10543.28
_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 0.0181 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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_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                   19.0656(6)
_cell_length_b                   20.2491(7)
_cell_length_c                   27.7949(9)
_cell_angle_alpha                92.297(3)
_cell_angle_beta                 98.803(3)
_cell_angle_gamma                117.541(3)
_cell_volume                     9326.9(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12249
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      73.1270
_cell_measurement_theta_min      2.4100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.019
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5327
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 11 -4 0.1132
0 -12 2 0.0779
11 -8 -10 0.0716
0 0 18 0.0217
0 -1 -18 0.0163
12 -4 0 0.0471
-11 6 10 0.0671
-9 -4 6 0.0567

_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.1398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            65751
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.481
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.10 -17.00   0.90    1.67    --  -41.54 -38.00-150.00   99
  2  ω    -66.00  33.00   0.90    1.67    --  -41.54  38.00  30.00  110
  3  ω    -71.00  25.30   0.90    1.67    --  -41.54  77.00 120.00  107
  4  ω     26.00  58.40   0.90    1.67    --   41.54-125.00-150.00   36
  5  ω     65.00  96.50   0.90    1.67    --   41.54-125.00 -30.00   35
  6  ω     76.00 161.50   0.90    6.66    --  104.65  30.00 150.00   95
  7  ω     77.00 171.50   0.90    6.66    --  104.65  30.00  90.00  105
  8  ω     76.00 175.00   0.90    6.66    --  104.65  61.00   0.00  110
  9  ω     61.00 114.10   0.90    6.66    --  104.65-125.00 150.00   59
 10  ω     41.00 123.80   0.90    6.66    --  104.65 -45.00 -30.00   92
 11  ω     42.00 112.20   0.90    6.66    --  104.65-125.00 -30.00   78
 12  ω     33.00  71.70   0.90    6.66    --  104.65 -30.00 120.00   43
 13  ω     87.00 116.70   0.90    6.66    --  104.65-125.00-120.00   33
 14  ω     64.00  96.40   0.90    6.66    --  104.65 -94.00  30.00   36
 15  ω     50.00 119.30   0.90    6.66    --  104.65 -61.00 150.00   77
 16  ω    116.00 168.20   0.90    6.66    --  104.65 125.00 -90.00   58
 17  ω     99.00 132.30   0.90    6.66    --  104.65 -30.00 120.00   37
 18  ω     22.00 108.40   0.90    6.66    --  104.65 -94.00 -30.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20885
_reflns_number_total             32915
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         3.029
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2211
_refine_ls_number_reflns         32915
_refine_ls_number_restraints     4501
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.1114
_refine_ls_restrained_S_all      1.043
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2967
_refine_ls_wR_factor_ref         0.3467
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1AA-C17
 1.54 with sigma of 0.002
 N04O-C05J = N04H-C051 = N05G_$1-C06T_$1 = N05E_$1-C26_$1 = N04T-C05P = N04Q-
 C05I = N052_$2-C06L_$2 = N059_$2-C17_$2 = N056-C05V = N065-C077 = N053-C06B =
 N05C-C078 = N05D_$3-C13_$3 = N05Q_$3-C072_$3 = N04R-C06D = N04S-C06K
 1.46 with sigma of 0.002
 C2AA-C0AA
 2.45 with sigma of 0.002
 C078-C06Z = C060-C05P = C058-C051 = C07I-C06D = C26_$1-C06X_$1
 1.54 with sigma of 0.002
 C3AA-C2AA
 1.54 with sigma of 0.002
 C07E-C077
 1.54 with sigma of 0.002
 N05D-C061 = N05Q-C061
 1.35 with sigma of 0.002
 S1AB-O0
 1.5 with sigma of 0.01
 H06Y-H07O_$3
 2.2 with sigma of 0.001
 S1AB-O03J \\sim S1AB-O3B \\sim S1AB-O0 \\sim S1AB-O2
 with sigma of 0.02
 C07I-C06D \\sim C07J-C06D
 with sigma of 0.02
 S1AB-O3B \\sim S1AA-O3A \\sim S1AA-O1 \\sim S1AB-O0 \\sim S1AA-O2 \\sim
S1AB-O2 \\sim S1AB-O03J ~
 S1AA-O03J
 with sigma of 0.01
 O2-O0 \\sim O3B-O0 \\sim O03J-O0 \\sim O3B-O03J \\sim O2-O03J \\sim O3B-O2
 with sigma of 0.01
3. Rigid bond restraints
 N8, C2AA, C3AA
 with sigma for 1-2 distances of 0.0021 and sigma for 1-3 distances of 0.0041
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O0 \\sim S1AB \\sim O3B \\sim O2: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
O03R \\sim S17 \\sim O04N \\sim O04M: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
S1AB \\sim S1AA \\sim O3B \\sim O3A \\sim O0 \\sim O1 \\sim O2 \\sim O03J:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C072) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C078) \\sim Ueq, Uanis(C06Z) \\sim Ueq: with sigma of 0.021 and sigma for
terminal atoms of 0.022
Uanis(N8) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C2AA)
\\sim Ueq, Uanis(C3AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O045) \\sim Ueq, Uanis(S19) \\sim Ueq, Uanis(O04F) \\sim Ueq, Uanis(O04I)
\\sim Ueq, Uanis(O04C) \\sim Ueq: with sigma of 0.021 and sigma for terminal
atoms of 0.042
Uanis(O03J) \\sim Ueq, Uanis(S1AB) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C06D) \\sim Ueq, Uanis(C07J) \\sim Ueq, Uanis(C07I) \\sim Ueq: with sigma
of 0.021 and sigma for terminal atoms of 0.02
Uanis(N059) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma
of 0.021 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C06X) \\sim Ueq: with sigma of 0.021 and sigma for
terminal atoms of 0.02
Uanis(C077) \\sim Ueq, Uanis(C07E) \\sim Ueq: with sigma of 0.021 and sigma for
terminal atoms of 0.02
Uanis(N05D) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma
of 0.021 and sigma for terminal atoms of 0.022
Uanis(N04O) \\sim Ueq, Uanis(C05J) \\sim Ueq: with sigma of 0.021 and sigma for
terminal atoms of 0.022
Uanis(N052) \\sim Ueq, Uanis(C06L) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N04S) \\sim Ueq, Uanis(C06K) \\sim Ueq: with sigma of 0.0021 and sigma
for terminal atoms of 0.0042
Uanis(S0S) \\sim Ueq, Uanis(O03F) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(S14) \\sim Ueq, Uanis(O04K) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(P18A) = Uanis(P18)
5. Rigid body (RIGU) restrains
 N05Q, N05D, C05K, C061, C13, C05Z, C33, C072
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 C05U, N053, C06B, C074, N05C, C05Y, C078, C06Z
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 O0, S1AB, O3B, O2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 O03R, S17, O04M, O04N
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 C04X, N04H, C04U, C04W, C051, N04O, C058, C05J
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 C050, N04R, C05X, C06D, N04S, C05F, C07I, C06K
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 C04Z, C054, N059, N052, C05H, C17, C06L, C1AA
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 N056, C05R, C05V, C06F, N065, C05N, C077, C07E
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 C057, N04Q, C04Y, C05I, N04T, C055, C05P, C060
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 C05T, N05E, C06Q, C26, N05G, C064, C06X, C06T
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 C06D, C07J, C07I
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O0, O1, O3B, O3A, S1AB, S1AA, O2, O03J
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O03F, Ti01, O01D, O01I, O01T, O029, O02M, O3B, O1, S0N, Ti02, Ti06, P18A, P18,
  S0P, S1AB, S1AA, O01Z, O02K, O02V, O01E, O01Y, O025, O02H, O032, O01B, O01L,
 O026, O02B, O01X, O02E, O024, O039, O0, O03J, O2, O3A, Ti03, Ti0F, Ti0A, S0T,
 Ti04, S0R, Ti07, Ti0D, Ti0C, S17, O03R, O046, O01G, O01U, O02Q, O02Y, O03K,
 Ti09, O01C, O01R, O020, O028, O02R, S0Z, O030, O03S, O01V, O02G, O02I, Ti0B,
 O01F, O01K, O01W, O02N, O022, O02U, O02W, O027, O02Z, O037, O038, O03A, O04M,
 O04N, Ti0H, S11, S13, Ti05, O01J, O02C, O02J, O035, P0O, S0S, O04A, O04E, Ti08,
  O01P, O01S, O02A, O02F, P0W, S0U, Ti0G, S15, S0Y, P0Q, Ti0K, Ti0M, O033, O03N,
  O03Q, O03U, O03T, O042, O047, O04G, O01M, O01O, O021, O023, Ti0E, Ti0J, O01N,
 O01Q, O02D, O02P, Ti0I, O01H, O031, O02L, O02T, O03I, O03O, O04J, O04L, O03L,
 O03X, O03B, O03H, O03P, O03Y, O036, O03C, O04F, S14, S0V, O02S, O02X, O03E,
 O03M, O03D, O045, O03W, O048, S0X, S16, Ti0L, S19, O041, O04K, O03G, S10, S12,
 O034, O03Z, O04B, O04D, O03V, O040, O049, O04C, O04I, O043, O044
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(H06C)=Sof(H06D)=Sof(C07J)=Sof(H07D)=Sof(H07E)=Sof(H07F)=1-FVAR(1)
 Sof(H06A)=Sof(H06B)=Sof(C07I)=Sof(H07A)=Sof(H07B)=Sof(H07C)=FVAR(1)
 Sof(P18A)=1-FVAR(2)
 Sof(P18)=FVAR(2)
 Sof(S1AB)=Sof(O0)=Sof(O3B)=1-FVAR(3)
 Sof(S1AA)=Sof(O3A)=Sof(O1)=FVAR(3)
7.a Riding coordinates:
 C06B(H06N,H06O,H06P), C06L(H06K,H06L,H06M), C06T(H06V,H06W,H06X), C07E(H07K,
 H07L,H07M), C07I(H07A,H07B,H07C), C1AA(H1AA,H1AB,H1AC), C33(H33A,H33B,H33C),
 C07J(H07D,H07E,H07F), C5(H5A,H5B,H5C)
7.b Secondary CH2 refined with riding coordinates:
 C051(H05A,H05B), C05P(H05M,H05N), C06D(H06A,H06B), C06D(H06C,H06D), C077(H07I,
 H07J), C078(H07G,H07H), C26(H26A,H26B), C17(H17A,H17B), C13(H13A,H13B),
 C2AA(H2AA,H2AB)
7.c Me refined with riding coordinates:
 C06Z(H06Q,H06R,H06S), C3AA(H3AA,H3AB,H3AC)
7.d Aromatic/amide H refined with riding coordinates:
 C04U(H04U), C04W(H04W), C04X(H04X), C04Y(H04Y), C04Z(H04Z), C050(H050),
 C054(H054), C055(H055), C057(H057), C05F(H05F), C05H(H05O), C05K(H05V),
 C05N(H05P), C05R(H05R), C05T(H05W), C05U(H05U), C05X(H05X), C05Y(H05Y),
 C05Z(H05Z), C061(H061), C064(H064), C06F(H06T), C06Q(H06U), C074(H074),
 C10(H10), C0AA(H0AA), C14(H14)
7.e Idealised Me refined as rotating group:
 C058(H05C,H05D,H05E), C05I(H05J,H05K,H05L), C05J(H05G,H05H,H05I), C05V(H05Q,
 H05S,H05T), C060(H06H,H06I,H06J), C06K(H06E,H06F,H06G), C06X(H06Y,H,HA),
 C072(H07N,H07O,H07P)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.51287(10) 0.57114(10) 0.71058(6) 0.0233(4) Uani 1 1 d . U . . .
Ti02 Ti 0.70600(10) 0.61472(11) 0.69200(6) 0.0238(4) Uani 1 1 d . U . . .
Ti03 Ti 0.30919(10) 0.56296(10) 0.59069(6) 0.0224(4) Uani 1 1 d . U . . .
Ti04 Ti 0.68298(10) 0.75239(10) 0.62704(6) 0.0233(4) Uani 1 1 d . U . . .
Ti05 Ti 0.63826(11) 0.30543(11) 0.58937(6) 0.0244(4) Uani 1 1 d . U . . .
Ti06 Ti 0.32427(10) 0.42271(10) 0.65576(6) 0.0232(4) Uani 1 1 d . U . . .
Ti07 Ti 0.28555(10) 0.25291(10) 0.59688(6) 0.0247(4) Uani 1 1 d . U . . .
Ti08 Ti 0.43320(11) 0.20318(10) 0.57030(6) 0.0254(4) Uani 1 1 d . U . . .
Ti09 Ti 0.69344(11) 0.35937(11) 0.70088(6) 0.0268(4) Uani 1 1 d . U . . .
Ti0A Ti 0.76464(10) 0.49442(11) 0.64183(6) 0.0246(4) Uani 1 1 d . U . . .
Ti0B Ti 0.38646(11) 0.20591(11) 0.67169(6) 0.0273(4) Uani 1 1 d . U . . .
Ti0C Ti 0.54571(12) 0.37140(11) 0.85299(6) 0.0281(4) Uani 1 1 d . U . . .
Ti0D Ti 0.25462(11) 0.25438(11) 0.71941(7) 0.0276(4) Uani 1 1 d . U . . .
Ti0E Ti 0.54976(13) 0.16651(11) 0.66711(7) 0.0305(4) Uani 1 1 d . U . . .
Ti0F Ti 0.81312(11) 0.53427(13) 0.77110(6) 0.0309(4) Uani 1 1 d . U . . .
Ti0G Ti 0.33774(12) 0.24385(12) 0.83571(7) 0.0317(4) Uani 1 1 d . U . . .
Ti0H Ti 0.75821(13) 0.45334(14) 0.87494(7) 0.0361(5) Uani 1 1 d . U . . .
Ti0I Ti 0.36535(14) 0.10491(12) 0.77443(7) 0.0357(5) Uani 1 1 d . U . . .
Ti0J Ti 0.74651(14) 0.29478(14) 0.80975(7) 0.0388(5) Uani 1 1 d . U . . .
Ti0K Ti 0.47519(15) 0.17810(13) 0.87338(7) 0.0383(5) Uani 1 1 d . U . . .
Ti0L Ti 0.56231(15) 0.12830(14) 0.78592(8) 0.0406(5) Uani 1 1 d . U . . .
Ti0M Ti 0.64662(15) 0.26440(15) 0.88971(7) 0.0414(5) Uani 1 1 d . U . . .
S0N S 0.34137(14) 0.57271(15) 0.71030(8) 0.0257(5) Uani 1 1 d . U . . .
P0O P 0.73441(15) 0.43553(15) 0.52795(9) 0.0252(5) Uani 1 1 d . U . . .
S0P S 0.67054(15) 0.73878(15) 0.74251(9) 0.0281(5) Uani 1 1 d . U . . .
P0Q P 0.53539(15) 0.36764(14) 0.73241(8) 0.0233(5) Uani 1 1 d . U . . .
S0R S 0.14206(15) 0.27216(15) 0.62614(9) 0.0304(5) Uani 1 1 d . U . . .
S0S S 0.82264(15) 0.36837(17) 0.64062(9) 0.0312(5) Uani 1 1 d . U . . .
S0T S 0.89578(14) 0.65335(16) 0.69565(9) 0.0309(5) Uani 1 1 d . U . . .
S0U S 0.26010(16) 0.08277(14) 0.58656(9) 0.0309(5) Uani 1 1 d . U . . .
S0V S 0.54569(17) 0.13150(15) 0.55226(9) 0.0313(5) Uani 1 1 d . U . . .
P0W P 0.30882(16) 0.22119(16) 0.48822(9) 0.0279(5) Uani 1 1 d . U . . .
S0X S 0.38714(19) 0.23046(18) 0.94882(10) 0.0385(6) Uani 1 1 d . U . . .
S0Y S 0.18848(18) 0.09857(16) 0.76644(10) 0.0369(6) Uani 1 1 d . U . . .
S0Z S 0.78898(18) 0.90137(17) 0.63901(11) 0.0411(7) Uani 1 1 d . U . . .
S10 S 0.7012(2) 0.1471(2) 0.73139(11) 0.0442(7) Uani 1 1 d . U . . .
S11 S 0.90952(18) 0.4583(2) 0.83054(10) 0.0426(7) Uani 1 1 d . U . . .
S12 S 0.4206(2) 0.00801(17) 0.70485(12) 0.0461(8) Uani 1 1 d . U . . .
S13 S 0.8320(2) 0.6318(2) 0.87076(10) 0.0456(7) Uani 1 1 d . U . . .
S14 S 0.7306(2) 0.4027(2) 0.98031(10) 0.0481(8) Uani 1 1 d . U . . .
S15 S 0.2399(2) 0.3364(2) 0.81616(11) 0.0476(8) Uani 1 1 d . U . . .
S16 S 0.3618(2) 0.00048(19) 0.86043(12) 0.0506(8) Uani 1 1 d . U . . .
S17 S 0.1918(2) 0.6033(3) 0.58568(13) 0.0555(8) Uani 1 1 d . U . . .
P18 P 0.49907(19) 0.64217(19) 0.60347(12) 0.0233(7) Uani 0.751(6) 1 d . U P A 1
S19 S 0.7786(3) 0.2092(3) 0.90033(13) 0.0611(10) Uani 1 1 d . U . . .
S1AB S 0.4800(8) 0.4838(8) 0.8111(3) 0.058(2) Uani 0.205(8) 1 d D U P B 2
O01B O 0.1933(4) 0.3536(4) 0.6332(3) 0.0303(15) Uani 1 1 d . U . . .
O01C O 0.6819(4) 0.3933(4) 0.6320(2) 0.0258(14) Uani 1 1 d . U . . .
O01D O 0.4273(4) 0.5973(4) 0.7325(3) 0.0284(15) Uani 1 1 d . U . . .
O01E O 0.7426(4) 0.5802(4) 0.7525(2) 0.0273(15) Uani 1 1 d . U . . .
O01F O 0.2945(4) 0.2291(4) 0.6665(2) 0.0245(14) Uani 1 1 d . U . . .
O01G O 0.7718(4) 0.4705(4) 0.7115(2) 0.0252(14) Uani 1 1 d . U . . .
O01H O 0.3095(4) 0.2590(4) 0.4425(3) 0.0303(15) Uani 1 1 d . U . . .
O01I O 0.5997(4) 0.5657(4) 0.6972(2) 0.0260(14) Uani 1 1 d . U . . .
O01J O 0.6097(4) 0.3817(4) 0.7118(2) 0.0271(14) Uani 1 1 d . U . . .
O01K O 0.3790(4) 0.2411(4) 0.6040(2) 0.0250(14) Uani 1 1 d . U . . .
O01L O 0.3285(4) 0.3507(4) 0.6148(2) 0.0245(14) Uani 1 1 d . U . . .
O01M O 0.5333(4) 0.2807(4) 0.5763(2) 0.0264(14) Uani 1 1 d . U . . .
O01N O 0.7171(4) 0.4655(4) 0.4806(2) 0.0255(14) Uani 1 1 d . U . . .
O01O O 0.6643(4) 0.3594(4) 0.5339(2) 0.0271(14) Uani 1 1 d . U . . .
O01P O 0.4618(4) 0.1835(4) 0.6401(3) 0.0281(15) Uani 1 1 d . U . . .
O01Q O 0.3902(4) 0.2241(4) 0.5081(2) 0.0278(15) Uani 1 1 d . U . . .
O01R O 0.7537(4) 0.4955(4) 0.5706(2) 0.0297(15) Uani 1 1 d . U . . .
O01S O 0.4607(4) 0.3078(4) 0.6982(2) 0.0273(15) Uani 1 1 d . U . . .
O01T O 0.4305(4) 0.4808(4) 0.6805(2) 0.0249(14) Uani 1 1 d . U . . .
O01U O 0.9021(4) 0.6197(5) 0.7420(3) 0.0319(16) Uani 1 1 d . U . . .
O01V O 0.1500(4) 0.2410(4) 0.6733(3) 0.0317(16) Uani 1 1 d . U . . .
O01W O 0.2835(4) 0.2587(4) 0.5261(2) 0.0285(15) Uani 1 1 d . U . . .
O01X O 0.4182(4) 0.6380(4) 0.5848(3) 0.0297(15) Uani 1 1 d . U . . .
O01Y O 0.7081(4) 0.5429(4) 0.6513(2) 0.0263(14) Uani 1 1 d . U . . .
O01Z O 0.3393(4) 0.6062(4) 0.6627(3) 0.0292(15) Uani 1 1 d . U . . .
O020 O 0.8426(4) 0.4466(5) 0.6348(3) 0.0319(16) Uani 1 1 d . U . . .
O021 O 0.7552(4) 0.3175(5) 0.5996(3) 0.0313(16) Uani 1 1 d . U . . .
O022 O 0.3247(4) 0.2586(4) 0.7693(3) 0.0291(15) Uani 1 1 d . U . . .
O023 O 0.6141(4) 0.2077(4) 0.5529(3) 0.0296(15) Uani 1 1 d . U . . .
O024 O 0.6647(5) 0.7708(4) 0.6951(3) 0.0321(16) Uani 1 1 d . U . . .
O025 O 0.8341(4) 0.6781(4) 0.6937(3) 0.0291(15) Uani 1 1 d . U . . .
O026 O 0.3160(4) 0.4830(4) 0.6056(2) 0.0282(15) Uani 1 1 d . U . . .
O027 O 0.5414(4) 0.3473(4) 0.7852(3) 0.0305(15) Uani 1 1 d . U . . .
O028 O 0.8675(4) 0.5899(4) 0.6540(2) 0.0277(15) Uani 1 1 d . U . . .
O029 O 0.5020(4) 0.6162(5) 0.6535(3) 0.0319(16) Uani 1 1 d . U . . .
O02A O 0.3906(5) 0.1706(4) 0.7295(3) 0.0321(16) Uani 1 1 d . U . . .
O02B O 0.3066(4) 0.3601(4) 0.7106(2) 0.0274(14) Uani 1 1 d . U . . .
O02C O 0.7910(5) 0.3513(5) 0.6875(3) 0.0343(17) Uani 1 1 d . U . . .
O02D O 0.3262(4) 0.1008(4) 0.5583(3) 0.0316(16) Uani 1 1 d . U . . .
O02E O 0.5675(4) 0.7191(4) 0.6030(3) 0.0315(16) Uani 1 1 d . U . . .
O02F O 0.2978(5) 0.1001(4) 0.6397(3) 0.0342(17) Uani 1 1 d . U . . .
O02G O 0.1740(4) 0.2388(4) 0.5905(3) 0.0310(15) Uani 1 1 d . U . . .
O02H O 0.7244(4) 0.7044(4) 0.7415(3) 0.0299(15) Uani 1 1 d . U . . .
O02I O 0.0599(4) 0.2524(5) 0.6066(3) 0.0352(17) Uani 1 1 d . U . . .
O02J O 0.6259(4) 0.2649(4) 0.6553(3) 0.0293(15) Uani 1 1 d . U . . .
O02K O 0.3047(5) 0.5985(5) 0.7431(3) 0.0365(17) Uani 1 1 d . U . . .
O02L O 0.3238(5) 0.2158(5) 0.9049(3) 0.0372(18) Uani 1 1 d . U . . .
O02M O 0.5897(4) 0.6809(5) 0.7465(3) 0.0336(16) Uani 1 1 d . U . . .
O02N O 0.2225(4) 0.1318(4) 0.5756(3) 0.0312(15) Uani 1 1 d . U . . .
O0 O 0.4089(12) 0.4150(14) 0.7819(10) 0.063(4) Uani 0.205(8) 1 d D U P B 2
O02P O 0.4689(5) 0.1359(4) 0.5379(3) 0.0339(16) Uani 1 1 d . U . . .
O02Q O 0.7555(4) 0.4739(5) 0.8093(2) 0.0315(16) Uani 1 1 d . U . . .
O02R O 0.9728(4) 0.7137(5) 0.6913(3) 0.0395(19) Uani 1 1 d . U . . .
O02S O 0.5545(5) 0.1748(5) 0.7324(3) 0.0349(17) Uani 1 1 d . U . . .
O02T O 0.2207(5) 0.1457(5) 0.8149(3) 0.0367(17) Uani 1 1 d . U . . .
O02U O 0.1976(5) 0.2825(5) 0.7686(3) 0.0388(18) Uani 1 1 d . U . . .
O02V O 0.2970(4) 0.4895(4) 0.6996(2) 0.0270(15) Uani 1 1 d . U . . .
O02W O 0.1795(5) 0.1438(4) 0.7271(3) 0.0350(17) Uani 1 1 d . U . . .
O02X O 0.5493(5) 0.1131(5) 0.6033(3) 0.0378(18) Uani 1 1 d . U . . .
O02Y O 0.9013(5) 0.5038(6) 0.7909(3) 0.042(2) Uani 1 1 d . U . . .
O02Z O 0.5489(5) 0.3969(5) 0.9273(3) 0.0373(18) Uani 1 1 d . . . . .
O030 O 0.7011(5) 0.8660(4) 0.6213(3) 0.0381(18) Uani 1 1 d . U . . .
O031 O 0.1999(5) 0.0038(4) 0.5744(3) 0.0391(18) Uani 1 1 d . U . . .
O032 O 0.6922(4) 0.6741(4) 0.6420(2) 0.0256(14) Uani 1 1 d . U . . .
O033 O 0.7324(5) 0.3476(5) 0.8609(3) 0.0399(19) Uani 1 1 d . U . . .
O034 O 0.4260(5) 0.3096(5) 0.9698(3) 0.0397(18) Uani 1 1 d . U . . .
O035 O 0.7032(5) 0.3264(5) 0.7591(2) 0.0326(16) Uani 1 1 d . U . . .
O036 O 0.6464(5) 0.2157(5) 0.8257(3) 0.0397(19) Uani 1 1 d . U . . .
O037 O 0.5544(5) 0.2789(5) 0.8634(3) 0.0371(18) Uani 1 1 d . U . . .
O038 O 0.4358(5) 0.3195(5) 0.8551(3) 0.0330(16) Uani 1 1 d . U . . .
O039 O 0.7023(5) 0.7971(5) 0.7839(3) 0.0392(19) Uani 1 1 d . U . . .
O03A O 0.6571(5) 0.4272(5) 0.8758(3) 0.0368(18) Uani 1 1 d . U . . .
O03B O 0.4047(6) 0.0761(5) 0.8917(3) 0.045(2) Uani 1 1 d . U . . .
O03C O 0.6691(6) 0.3276(6) 0.9509(3) 0.045(2) Uani 1 1 d . U . . .
O03D O 0.7523(6) 0.2236(6) 0.7577(3) 0.044(2) Uani 1 1 d . U . . .
O03E O 0.6517(6) 0.1478(5) 0.6848(3) 0.0418(19) Uani 1 1 d . U . . .
O03F O 0.8914(5) 0.3563(5) 0.6416(3) 0.0388(19) Uani 1 1 d . U . . .
O03G O 0.5490(6) 0.0778(5) 0.5189(3) 0.0414(19) Uani 1 1 d . U . . .
O03H O 0.4508(6) 0.2161(5) 0.9311(3) 0.0394(18) Uani 1 1 d . U . . .
O03I O 0.2784(5) 0.3008(5) 0.8489(3) 0.0367(17) Uani 1 1 d . U . . .
O03J O 0.5384(5) 0.4611(4) 0.8394(3) 0.0399(17) Uani 1 1 d D U . . .
O03K O 0.8694(5) 0.6184(5) 0.8298(3) 0.0384(18) Uani 1 1 d . U . . .
O03L O 0.1123(6) 0.0338(5) 0.7655(3) 0.049(2) Uani 1 1 d . U . . .
O03M O 0.4598(6) 0.0543(5) 0.6666(3) 0.043(2) Uani 1 1 d . U . . .
O03N O 0.7887(5) 0.4464(6) 0.9480(3) 0.047(2) Uani 1 1 d . U . . .
O03O O 0.3768(5) 0.1709(5) 0.8284(3) 0.0363(17) Uani 1 1 d . U . . .
O03P O 0.4733(5) 0.1298(5) 0.8092(3) 0.0368(17) Uani 1 1 d . U . . .
O03Q O 0.8070(5) 0.5633(6) 0.8983(3) 0.044(2) Uani 1 1 d . U . . .
O03R O 0.1947(6) 0.5306(7) 0.5953(3) 0.0550(14) Uani 1 1 d . U . . .
O03S O 0.7975(5) 0.8315(5) 0.6467(3) 0.0395(18) Uani 1 1 d . U . . .
O03T O 0.8578(6) 0.3784(6) 0.8099(3) 0.045(2) Uani 1 1 d . U . . .
O03U O 0.8793(5) 0.4733(6) 0.8738(3) 0.049(2) Uani 1 1 d . U . . .
O03V O 0.6459(6) 0.1047(6) 0.7645(3) 0.048(2) Uani 1 1 d . U . . .
O03W O 0.3241(6) 0.0120(5) 0.8117(3) 0.050(2) Uani 1 1 d . U . . .
O03X O 0.2485(6) 0.0732(5) 0.7555(3) 0.0414(19) Uani 1 1 d . U . . .
O03Y O 0.5668(6) 0.1767(5) 0.9034(3) 0.045(2) Uani 1 1 d . U . . .
O03Z O 0.3533(6) 0.1798(6) 0.9844(3) 0.049(2) Uani 1 1 d . U . . .
O040 O 0.4847(7) 0.0246(5) 0.7486(3) 0.049(2) Uani 1 1 d . U . . .
O041 O 0.6865(6) 0.4415(6) 0.9922(3) 0.049(2) Uani 1 1 d . U . . .
O042 O 0.9922(5) 0.4749(7) 0.8435(3) 0.051(2) Uani 1 1 d . U . . .
O043 O 0.7501(7) 0.1134(7) 0.7218(4) 0.056(3) Uani 1 1 d . U . . .
O044 O 0.3794(7) -0.0706(5) 0.6868(4) 0.056(3) Uani 1 1 d . U . . .
O045 O 0.8038(6) 0.2506(7) 0.8572(3) 0.052(2) Uani 1 1 d . U . . .
O046 O 0.2774(6) 0.6513(6) 0.5804(3) 0.048(2) Uani 1 1 d . U . . .
O047 O 0.7605(6) 0.6374(7) 0.8493(3) 0.055(3) Uani 1 1 d . U . . .
O048 O 0.3638(6) 0.0316(5) 0.7211(3) 0.047(2) Uani 1 1 d . U . . .
O049 O 0.5720(7) 0.0586(6) 0.8388(3) 0.054(3) Uani 1 1 d . . . . .
O04A O 0.8350(6) 0.9392(6) 0.6023(4) 0.058(3) Uani 1 1 d . U . . .
O04B O 0.4205(7) -0.0241(6) 0.8536(4) 0.058(3) Uani 1 1 d . U . . .
O04C O 0.7257(8) 0.1293(8) 0.8846(4) 0.069(3) Uani 1 1 d . U . . .
O04D O 0.2983(7) -0.0526(6) 0.8835(4) 0.062(3) Uani 1 1 d . U . . .
O04E O 0.8130(7) 0.9481(6) 0.6851(4) 0.061(3) Uani 1 1 d . U . . .
O04F O 0.7335(7) 0.2415(7) 0.9234(3) 0.058(3) Uani 1 1 d . U . . .
O04G O 0.8900(7) 0.6969(7) 0.9038(4) 0.066(3) Uani 1 1 d . U . . .
N04H N 0.1203(6) 0.3710(7) 0.4893(5) 0.0521(14) Uani 1 1 d D U . . .
O04I O 0.8499(8) 0.2216(9) 0.9357(4) 0.075(4) Uani 1 1 d . U . . .
O04J O 0.1850(8) 0.3484(8) 0.8390(4) 0.069(3) Uani 1 1 d . U . . .
O04K O 0.7738(6) 0.3900(7) 1.0237(3) 0.059(3) Uani 1 1 d . U . . .
O04L O 0.3062(8) 0.4080(6) 0.8048(4) 0.063(3) Uani 1 1 d . U . . .
O04M O 0.1362(7) 0.5910(8) 0.5404(4) 0.0636(18) Uani 1 1 d . U . . .
O04N O 0.1723(7) 0.6313(8) 0.6277(4) 0.0673(18) Uani 1 1 d . U . . .
N04O N 0.0414(7) 0.3969(8) 0.5250(4) 0.0615(17) Uani 1 1 d D U . . .
N04Q N 0.4827(9) 0.6940(8) 0.8686(5) 0.069(3) Uani 1 1 d D U . . .
N04R N 0.1090(9) -0.0816(10) 0.6647(6) 0.082(3) Uani 1 1 d D U . . .
N04S N 0.0512(10) -0.0181(9) 0.6392(6) 0.0778(17) Uani 1 1 d D U . . .
N04T N 0.3646(9) 0.6136(10) 0.8806(5) 0.081(3) Uani 1 1 d D U . . .
C04U C 0.1002(8) 0.3787(9) 0.5314(6) 0.0531(17) Uani 1 1 d . U . . .
H04U H 0.123972 0.372270 0.561371 0.064 Uiso 1 1 calc R U . . .
C04W C 0.0727(9) 0.3847(11) 0.4540(6) 0.0624(19) Uani 1 1 d . U . . .
H04W H 0.073971 0.382998 0.420695 0.075 Uiso 1 1 calc R U . . .
C04X C 0.0229(10) 0.4011(12) 0.4759(6) 0.069(2) Uani 1 1 d . U . . .
H04X H -0.015994 0.412987 0.460674 0.083 Uiso 1 1 calc R U . . .
C04Y C 0.4062(13) 0.6429(12) 0.8479(6) 0.075(4) Uani 1 1 d . U . . .
H04Y H 0.386439 0.630629 0.814313 0.090 Uiso 1 1 calc R U . . .
C04Z C 0.4411(14) -0.1929(14) 0.5710(7) 0.082(3) Uani 1 1 d . U . . .
H04Z H 0.409936 -0.244695 0.563779 0.099 Uiso 1 1 calc R U . . .
C050 C 0.1199(11) -0.0159(11) 0.6568(6) 0.064(2) Uani 1 1 d . U . . .
H050 H 0.169656 0.027248 0.662704 0.077 Uiso 1 1 calc R U . . .
C051 C 0.1836(7) 0.3516(9) 0.4835(5) 0.0606(18) Uani 1 1 d D U . . .
H05A H 0.199163 0.334478 0.513435 0.073 Uiso 1 1 calc R U . . .
H05B H 0.230618 0.395720 0.477874 0.073 Uiso 1 1 calc R U . . .
N052 N 0.5390(11) -0.0810(11) 0.5929(8) 0.100(3) Uani 1 1 d . U . . .
N053 N 1.0248(13) 0.6134(14) 0.9726(8) 0.117(4) Uani 1 1 d D U . . .
C054 C 0.5170(15) -0.1563(14) 0.5746(8) 0.091(4) Uani 1 1 d . U . . .
H054 H 0.551071 -0.174679 0.567057 0.110 Uiso 1 1 calc R U . . .
C055 C 0.4169(13) 0.6451(12) 0.9248(6) 0.073(4) Uani 1 1 d . U . . .
H055 H 0.404188 0.633791 0.955485 0.088 Uiso 1 1 calc R U . . .
N056 N 1.0523(11) 0.4934(13) 0.7085(7) 0.113(3) Uani 1 1 d D U . . .
C057 C 0.4905(13) 0.6958(12) 0.9165(6) 0.073(4) Uani 1 1 d . U . . .
H057 H 0.536712 0.725439 0.939908 0.088 Uiso 1 1 calc R U . . .
C058 C 0.1540(11) 0.2894(11) 0.4402(6) 0.077(4) Uani 1 1 d D U . . .
H05C H 0.104050 0.247905 0.443939 0.116 Uiso 1 1 calc R U . . .
H05D H 0.193577 0.272767 0.439469 0.116 Uiso 1 1 calc R U . . .
H05E H 0.145925 0.308719 0.410009 0.116 Uiso 1 1 calc R U . . .
N059 N 0.4109(10) -0.1403(12) 0.5799(7) 0.094(3) Uani 1 1 d . U . . .
N05C N 0.9552(13) 0.5955(15) 1.0292(9) 0.125(3) Uani 1 1 d D U . . .
N05D N 0.4354(13) 0.8334(14) 0.7463(10) 0.130(3) Uani 1 1 d D U . . .
N05E N 0.8967(13) 0.1042(17) 0.8101(9) 0.132(4) Uani 1 1 d . U . . .
C05F C -0.0080(14) -0.0917(13) 0.6379(9) 0.091(4) Uani 1 1 d . U . . .
H05F H -0.063327 -0.109999 0.628425 0.109 Uiso 1 1 calc R U . . .
N05G N 0.9673(14) 0.1105(15) 0.7538(8) 0.122(5) Uani 1 1 d . U . . .
C05H C 0.4769(16) -0.0773(16) 0.5991(10) 0.103(4) Uani 1 1 d . U . . .
H05O H 0.477288 -0.035821 0.614958 0.124 Uiso 1 1 calc R U . . .
C05I C 0.5457(10) 0.7382(12) 0.8418(6) 0.082(5) Uani 1 1 d D U . . .
H05J H 0.531031 0.714920 0.808470 0.124 Uiso 1 1 calc R U . . .
H05K H 0.595666 0.740714 0.857113 0.124 Uiso 1 1 calc R U . . .
H05L H 0.551764 0.788012 0.842147 0.124 Uiso 1 1 calc R U . . .
C05J C 0.0033(11) 0.4133(13) 0.5622(5) 0.076(3) Uani 1 1 d D U . . .
H05G H 0.017456 0.465521 0.564910 0.115 Uiso 1 1 calc R U . . .
H05H H 0.021614 0.401653 0.593270 0.115 Uiso 1 1 calc R U . . .
H05I H -0.054190 0.383401 0.552965 0.115 Uiso 1 1 calc R U . . .
C05K C 0.425(2) 0.7781(19) 0.7147(12) 0.125(4) Uani 1 1 d . U . . .
H05V H 0.376897 0.734969 0.702013 0.150 Uiso 1 1 calc R U . . .
C05N C 1.1021(16) 0.413(2) 0.7168(11) 0.126(3) Uani 1 1 d . U . . .
H05P H 1.134600 0.390987 0.714117 0.151 Uiso 1 1 calc R U . . .
C05P C 0.2810(9) 0.5547(10) 0.8744(6) 0.085(3) Uani 1 1 d D U . . .
H05M H 0.269592 0.539727 0.906246 0.101 Uiso 1 1 calc R U . . .
H05N H 0.274033 0.511282 0.854078 0.101 Uiso 1 1 calc R U . . .
N05Q N 0.5580(12) 0.8700(14) 0.7273(9) 0.129(4) Uani 1 1 d D U . . .
C05R C 1.0028(15) 0.4302(19) 0.7322(9) 0.115(3) Uani 1 1 d . U . . .
H05R H 0.955273 0.421708 0.742148 0.138 Uiso 1 1 calc R U . . .
C05T C 0.8906(16) 0.0797(15) 0.7621(10) 0.103(4) Uani 1 1 d . U . . .
H05W H 0.843486 0.048307 0.739764 0.124 Uiso 1 1 calc R U . . .
C05U C 0.9596(17) 0.6084(17) 0.9841(11) 0.120(4) Uani 1 1 d . U . . .
H05U H 0.920407 0.613559 0.962588 0.144 Uiso 1 1 calc R U . . .
C05V C 1.0307(14) 0.5523(14) 0.6974(12) 0.135(6) Uani 1 1 d D U . . .
H05Q H 1.024572 0.555064 0.662685 0.203 Uiso 1 1 calc R U . . .
H05S H 1.072518 0.599647 0.714545 0.203 Uiso 1 1 calc R U . . .
H05T H 0.980910 0.541036 0.707569 0.203 Uiso 1 1 calc R U . . .
C05X C 0.0277(13) -0.1299(14) 0.6521(10) 0.095(5) Uani 1 1 d . U . . .
H05X H 0.002809 -0.181330 0.653714 0.114 Uiso 1 1 calc R U . . .
C05Y C 1.0265(18) 0.5931(19) 1.0464(12) 0.127(4) Uani 1 1 d . U . . .
H05Y H 1.042968 0.585113 1.077911 0.153 Uiso 1 1 calc R U . . .
C05Z C 0.503(2) 0.797(2) 0.7038(12) 0.129(5) Uani 1 1 d . U . . .
H05Z H 0.515195 0.766925 0.684424 0.155 Uiso 1 1 calc R U . . .
C060 C 0.2202(13) 0.5798(14) 0.8508(9) 0.103(5) Uani 1 1 d D U . . .
H06H H 0.234500 0.599566 0.820825 0.155 Uiso 1 1 calc R U . . .
H06I H 0.221293 0.618019 0.872953 0.155 Uiso 1 1 calc R U . . .
H06J H 0.167058 0.537624 0.843783 0.155 Uiso 1 1 calc R U . . .
C061 C 0.5139(13) 0.8855(15) 0.7550(11) 0.135(5) Uani 1 1 d D U . . .
H061 H 0.535550 0.928088 0.777928 0.162 Uiso 1 1 calc R U . . .
C064 C 1.0188(19) 0.150(2) 0.7939(12) 0.132(7) Uani 1 1 d . U . . .
H064 H 1.074254 0.176251 0.795578 0.158 Uiso 1 1 calc R U . . .
N065 N 1.0373(14) 0.3872(16) 0.7369(9) 0.135(3) Uani 1 1 d D U . . .
C06B C 1.0515(18) 0.636(2) 0.9267(9) 0.142(8) Uani 1 1 d D U . . .
H06N H 1.101776 0.635896 0.926691 0.213 Uiso 1 1 d R U . . .
H06O H 1.011286 0.600486 0.900241 0.213 Uiso 1 1 d R U . . .
H06P H 1.058196 0.685356 0.922421 0.213 Uiso 1 1 d R U . . .
C06D C 0.1748(11) -0.0997(11) 0.6779(9) 0.094(3) Uani 1 1 d D U . . .
H06A H 0.177976 -0.109859 0.711735 0.113 Uiso 0.73(3) 1 calc R U P C 1
H06B H 0.225208 -0.056404 0.675562 0.113 Uiso 0.73(3) 1 calc R U P C 1
H06C H 0.224016 -0.055877 0.674475 0.113 Uiso 0.27(3) 1 calc R U P C 2
H06D H 0.165993 -0.139448 0.653285 0.113 Uiso 0.27(3) 1 calc R U P C 2
C06F C 1.1110(16) 0.473(2) 0.7023(10) 0.121(3) Uani 1 1 d . U . . .
H06T H 1.154524 0.502302 0.687932 0.145 Uiso 1 1 calc R U . . .
C06K C 0.0456(13) 0.0438(10) 0.6169(8) 0.088(3) Uani 1 1 d D U . . .
H06E H 0.097371 0.087876 0.624194 0.132 Uiso 1 1 calc R U . . .
H06F H 0.007108 0.053853 0.629916 0.132 Uiso 1 1 calc R U . . .
H06G H 0.028508 0.030490 0.582009 0.132 Uiso 1 1 calc R U . . .
C06L C 0.6203(12) -0.0188(13) 0.5969(12) 0.118(6) Uani 1 1 d . U . . .
H06K H 0.622228 0.026966 0.609633 0.177 Uiso 1 1 d R U . . .
H06L H 0.637208 -0.012934 0.565823 0.177 Uiso 1 1 d R U . . .
H06M H 0.655578 -0.029974 0.619463 0.177 Uiso 1 1 d R U . . .
C06Q C 0.9845(18) 0.149(2) 0.8312(12) 0.135(8) Uani 1 1 d . U . . .
H06U H 1.009010 0.171441 0.863383 0.162 Uiso 1 1 calc R U . . .
C06T C 0.9823(18) 0.106(2) 0.7041(8) 0.149(11) Uani 1 1 d . U . . .
H06V H 0.959480 0.053673 0.692051 0.223 Uiso 1 1 d R U . . .
H06W H 0.957310 0.128693 0.683031 0.223 Uiso 1 1 d R U . . .
H06X H 1.039190 0.130473 0.704561 0.223 Uiso 1 1 d R U . . .
C06X C 0.7801(16) 0.0012(15) 0.8338(13) 0.177(9) Uani 1 1 d . U . . .
H06Y H 0.788412 -0.024279 0.807157 0.265 Uiso 1 1 calc DR U . . .
H H 0.723605 -0.014027 0.830394 0.265 Uiso 1 1 calc R U . . .
HA H 0.798851 -0.011203 0.864352 0.265 Uiso 1 1 calc R U . . .
C06Z C 0.9508(18) 0.644(2) 1.0981(11) 0.159(8) Uani 1 1 d D U . . .
H06Q H 0.922280 0.649498 1.122158 0.239 Uiso 1 1 calc R U . . .
H06R H 0.986892 0.625852 1.112401 0.239 Uiso 1 1 calc R U . . .
H06S H 0.981110 0.691335 1.086942 0.239 Uiso 1 1 calc R U . . .
C072 C 0.6417(12) 0.9149(18) 0.7222(11) 0.149(7) Uani 1 1 d . U . . .
H07N H 0.659307 0.883318 0.707010 0.223 Uiso 1 1 calc R U . . .
H07O H 0.675023 0.937463 0.753974 0.223 Uiso 1 1 calc R U . . .
H07P H 0.645662 0.953583 0.702111 0.223 Uiso 1 1 calc R U . . .
C074 C 1.0644(18) 0.6034(18) 1.0123(11) 0.126(4) Uani 1 1 d . U . . .
H074 H 1.113877 0.604042 1.014500 0.151 Uiso 1 1 calc R U . . .
C077 C 1.0028(16) 0.3265(16) 0.7667(11) 0.146(3) Uani 1 1 d D U . . .
H07I H 0.988634 0.343911 0.794860 0.175 Uiso 1 1 calc R U . . .
H07J H 1.041810 0.309785 0.778512 0.175 Uiso 1 1 calc R U . . .
C078 C 0.8901(13) 0.5869(17) 1.0543(9) 0.131(4) Uani 1 1 d D U . . .
H07G H 0.859903 0.536688 1.062788 0.157 Uiso 1 1 calc R U . . .
H07H H 0.854015 0.603362 1.036867 0.157 Uiso 1 1 calc R U . . .
C07E C 0.927(2) 0.261(2) 0.7346(13) 0.183(9) Uani 1 1 d D U . . .
H07K H 0.901800 0.221912 0.754087 0.275 Uiso 1 1 d R U . . .
H07L H 0.890310 0.279462 0.722077 0.275 Uiso 1 1 d R U . . .
H07M H 0.941610 0.242252 0.707757 0.275 Uiso 1 1 d R U . . .
C07I C 0.1643(19) -0.1678(16) 0.6450(13) 0.111(5) Uani 0.73(3) 1 d D U P C 1
H07A H 0.210130 -0.176148 0.653215 0.167 Uiso 0.73(3) 1 d R U P C 1
H07B H 0.154640 -0.164438 0.610455 0.167 Uiso 0.73(3) 1 d R U P C 1
H07C H 0.117810 -0.208868 0.653025 0.167 Uiso 0.73(3) 1 d R U P C 1
C26 C 0.8270(14) 0.0866(15) 0.8329(11) 0.132(4) Uani 1 1 d . U . . .
H26A H 0.792282 0.103651 0.814451 0.158 Uiso 1 1 calc R U . . .
H26B H 0.844844 0.112369 0.866082 0.158 Uiso 1 1 calc R U . . .
O2 O 0.4517(5) 0.5196(6) 0.8469(4) 0.0622(19) Uani 1 1 d D U . . .
O3B O 0.5220(19) 0.5389(18) 0.7771(8) 0.055(2) Uani 0.205(8) 1 d D U P B 2
C1AA C 0.3140(16) -0.0916(13) 0.5578(12) 0.121(6) Uani 1 1 d D U . . .
H1AA H 0.256740 -0.109577 0.551892 0.182 Uiso 1 1 d R U . . .
H1AB H 0.339680 -0.051357 0.584342 0.182 Uiso 1 1 d R U . . .
H1AC H 0.334130 -0.073637 0.528672 0.182 Uiso 1 1 d R U . . .
C17 C 0.3258(10) -0.1597(12) 0.5702(12) 0.114(4) Uani 1 1 d D U . . .
H17A H 0.302941 -0.177932 0.598856 0.137 Uiso 1 1 calc R U . . .
H17B H 0.297172 -0.199669 0.543027 0.137 Uiso 1 1 calc R U . . .
C13 C 0.3670(16) 0.8300(19) 0.7658(12) 0.132(3) Uani 1 1 d . U . . .
H13A H 0.319273 0.804512 0.740183 0.158 Uiso 1 1 calc R U . . .
H13B H 0.376320 0.880963 0.773062 0.158 Uiso 1 1 calc R U . . .
C33 C 0.349(2) 0.791(2) 0.8118(13) 0.144(5) Uani 1 1 d . U . . .
H33A H 0.333711 0.739539 0.801755 0.216 Uiso 1 1 d R U . . .
H33B H 0.305181 0.793599 0.823545 0.216 Uiso 1 1 d R U . . .
H33C H 0.395691 0.811899 0.837645 0.216 Uiso 1 1 d R U . . .
C07J C 0.191(5) -0.124(4) 0.7280(16) 0.086(14) Uani 0.27(3) 1 d D U P C 2
H07D H 0.239784 -0.128069 0.733218 0.129 Uiso 0.27(3) 1 d R U P C 2
H07E H 0.145604 -0.172329 0.726438 0.129 Uiso 0.27(3) 1 d R U P C 2
H07F H 0.193254 -0.090799 0.754688 0.129 Uiso 0.27(3) 1 d R U P C 2
P18A P 0.4939(6) 0.6750(6) 0.6232(4) 0.0233(7) Uani 0.249(6) 1 d . U P A 2
N1 N 0.9200(15) 0.8780(14) 0.7962(9) 0.116(6) Uani 1 1 d . U . . .
C5 C 0.9155(14) 0.8587(15) 0.7533(9) 0.099(7) Uani 1 1 d . U . . .
H5A H 0.884091 0.805141 0.745876 0.148 Uiso 1 1 d R U . . .
H5B H 0.968931 0.874331 0.747506 0.148 Uiso 1 1 d R U . . .
H5C H 0.890601 0.882111 0.732786 0.148 Uiso 1 1 d R U . . .
N8 N 0.8812(17) 0.8666(16) 0.8682(10) 0.129(7) Uani 1 1 d . U . . .
C10 C 0.961(2) 0.952(2) 0.8240(12) 0.129(9) Uani 1 1 d . U . . .
H10 H 0.996180 0.995764 0.813154 0.155 Uiso 1 1 calc R U . . .
C0AA C 0.9377(17) 0.9452(16) 0.8740(12) 0.126(9) Uani 1 1 d D U . . .
H0AA H 0.954911 0.981766 0.900745 0.151 Uiso 1 1 calc R U . . .
C14 C 0.8674(15) 0.8339(16) 0.8240(11) 0.103(7) Uani 1 1 d . U . . .
H14 H 0.826072 0.785632 0.812562 0.124 Uiso 1 1 calc R U . . .
C2AA C 0.8341(16) 0.8373(16) 0.9036(13) 0.157(9) Uani 1 1 d D U . . .
H2AA H 0.871385 0.855662 0.934898 0.189 Uiso 1 1 calc R U . . .
H2AB H 0.814790 0.783533 0.898648 0.189 Uiso 1 1 calc R U . . .
C3AA C 0.7609(19) 0.847(2) 0.9113(16) 0.198(14) Uani 1 1 d D U . . .
H3AA H 0.739672 0.821013 0.938136 0.296 Uiso 1 1 calc R U . . .
H3AB H 0.777340 0.899316 0.918660 0.296 Uiso 1 1 calc R U . . .
H3AC H 0.720124 0.826396 0.882011 0.296 Uiso 1 1 calc R U . . .
S1AA S 0.5254(2) 0.5260(2) 0.82787(12) 0.0413(10) Uani 0.795(8) 1 d D U P B 1
O3A O 0.5983(12) 0.5941(10) 0.8574(7) 0.122(7) Uani 0.795(8) 1 d D U P B 1
O1 O 0.5202(7) 0.5374(7) 0.7746(3) 0.0333(18) Uani 0.795(8) 1 d D U P B 1


_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 O01D 2.095(7) . ?
Ti01 O01I 1.801(7) . ?
Ti01 O01T 1.826(7) . ?
Ti01 O029 1.892(7) . ?
Ti01 O02M 2.108(8) . ?
Ti01 O3B 1.995(14) . ?
Ti01 O1 1.939(7) . ?
Ti02 O01E 1.997(7) . ?
Ti02 O01I 1.832(7) . ?
Ti02 O01Y 1.825(7) . ?
Ti02 O025 2.163(7) . ?
Ti02 O02H 2.091(8) . ?
Ti02 O032 1.939(7) . ?
Ti03 S17 2.702(3) . ?
Ti03 O01N 1.960(7) 2_666 ?
Ti03 O01X 1.965(7) . ?
Ti03 O01Z 2.035(7) . ?
Ti03 O026 1.744(8) . ?
Ti03 O03R 1.994(8) . ?
Ti03 O046 2.155(9) . ?
Ti04 S0Z 2.715(3) . ?
Ti04 O01H 1.972(7) 2_666 ?
Ti04 O024 2.025(7) . ?
Ti04 O02E 1.973(8) . ?
Ti04 O030 2.179(8) . ?
Ti04 O032 1.734(8) . ?
Ti04 O03S 1.991(8) . ?
Ti05 Ti09 3.094(2) . ?
Ti05 O01C 1.850(7) . ?
Ti05 O01M 1.795(7) . ?
Ti05 O01O 1.918(7) . ?
Ti05 O021 2.100(7) . ?
Ti05 O023 2.002(8) . ?
Ti05 O02J 2.039(7) . ?
Ti06 O01B 2.192(7) . ?
Ti06 O01L 1.853(7) . ?
Ti06 O01T 1.806(7) . ?
Ti06 O026 1.925(7) . ?
Ti06 O02B 1.990(7) . ?
Ti06 O02V 2.072(7) . ?
Ti07 Ti0B 3.092(3) . ?
Ti07 O01F 2.015(7) . ?
Ti07 O01K 1.886(7) . ?
Ti07 O01L 1.771(7) . ?
Ti07 O01W 1.971(7) . ?
Ti07 O02G 1.989(8) . ?
Ti07 O02N 2.180(8) . ?
Ti08 Ti0B 3.089(2) . ?
Ti08 O01K 1.874(7) . ?
Ti08 O01M 1.802(7) . ?
Ti08 O01P 2.039(7) . ?
Ti08 O01Q 1.946(7) . ?
Ti08 O02D 2.097(8) . ?
Ti08 O02P 2.021(8) . ?
Ti09 Ti0A 3.102(3) . ?
Ti09 O01C 2.075(7) . ?
Ti09 O01G 2.021(8) . ?
Ti09 O01J 1.910(7) . ?
Ti09 O02C 2.027(7) . ?
Ti09 O02J 1.988(8) . ?
Ti09 O035 1.791(7) . ?
Ti0A O01C 1.895(7) . ?
Ti0A O01G 2.014(6) . ?
Ti0A O01R 1.961(7) . ?
Ti0A O01Y 1.800(7) . ?
Ti0A O020 2.142(8) . ?
Ti0A O028 1.984(7) . ?
Ti0B O01F 2.000(7) . ?
Ti0B O01K 2.045(7) . ?
Ti0B O01P 1.998(7) . ?
Ti0B O01S 1.914(8) . ?
Ti0B O02A 1.790(7) . ?
Ti0B O02F 2.068(8) . ?
Ti0C O027 1.907(7) . ?
Ti0C O02Z 2.095(7) . ?
Ti0C O037 1.984(9) . ?
Ti0C O038 1.871(8) . ?
Ti0C O03A 1.871(9) . ?
Ti0C O03J 1.933(7) . ?
Ti0D O01F 1.909(7) . ?
Ti0D O01V 2.094(8) . ?
Ti0D O022 1.741(7) . ?
Ti0D O02B 1.945(8) . ?
Ti0D O02U 2.083(8) . ?
Ti0D O02W 2.068(8) . ?
Ti0E O01P 1.915(7) . ?
Ti0E O02J 1.926(8) . ?
Ti0E O02S 1.799(8) . ?
Ti0E O02X 2.036(8) . ?
Ti0E O03E 2.136(9) . ?
Ti0E O03M 2.119(9) . ?
Ti0F O01E 1.981(7) . ?
Ti0F O01G 1.878(7) . ?
Ti0F O01U 2.084(8) . ?
Ti0F O02Q 1.747(8) . ?
Ti0F O02Y 2.053(8) . ?
Ti0F O03K 2.066(8) . ?
Ti0G O022 1.880(7) . ?
Ti0G O02L 2.050(7) . ?
Ti0G O02T 2.162(9) . ?
Ti0G O038 1.764(8) . ?
Ti0G O03I 2.010(8) . ?
Ti0G O03O 1.954(8) . ?
Ti0H O02Q 1.885(7) . ?
Ti0H O033 1.969(10) . ?
Ti0H O03A 1.752(8) . ?
Ti0H O03N 2.054(8) . ?
Ti0H O03Q 2.008(10) . ?
Ti0H O03U 2.157(8) . ?
Ti0I Ti0K 3.031(3) . ?
Ti0I O02A 1.813(7) . ?
Ti0I O03O 1.885(8) . ?
Ti0I O03P 1.954(9) . ?
Ti0I O03W 2.066(9) . ?
Ti0I O03X 1.987(10) . ?
Ti0I O048 2.042(9) . ?
Ti0J Ti0M 3.044(3) . ?
Ti0J O033 1.871(8) . ?
Ti0J O035 1.811(7) . ?
Ti0J O036 1.973(9) . ?
Ti0J O03D 2.052(9) . ?
Ti0J O03T 2.010(11) . ?
Ti0J O045 2.071(9) . ?
Ti0K Ti0M 2.854(4) . ?
Ti0K O037 1.960(9) . ?
Ti0K O03B 2.015(9) . ?
Ti0K O03H 1.959(8) . ?
Ti0K O03O 2.028(9) . ?
Ti0K O03P 1.986(8) . ?
Ti0K O03Y 1.831(9) . ?
Ti0L O02S 1.817(8) . ?
Ti0L O036 1.898(10) . ?
Ti0L O03P 1.919(8) . ?
Ti0L O03V 2.023(8) . ?
Ti0L O040 2.039(10) . ?
Ti0L O049 2.124(8) . ?
Ti0M O033 2.029(9) . ?
Ti0M O036 1.997(8) . ?
Ti0M O037 1.953(8) . ?
Ti0M O03C 1.952(9) . ?
Ti0M O03Y 1.829(10) . ?
Ti0M O04F 2.027(9) . ?
S0N O01D 1.492(7) . ?
S0N O01Z 1.515(8) . ?
S0N O02K 1.444(8) . ?
S0N O02V 1.486(8) . ?
P0O O01N 1.526(7) . ?
P0O O01O 1.541(8) . ?
P0O O01R 1.533(8) . ?
S0P O024 1.504(8) . ?
S0P O02H 1.486(8) . ?
S0P O02M 1.469(8) . ?
S0P O039 1.449(8) . ?
P0Q O01J 1.518(7) . ?
P0Q O01S 1.515(8) . ?
P0Q O027 1.542(7) . ?
S0R O01B 1.462(8) . ?
S0R O01V 1.493(8) . ?
S0R O02G 1.523(7) . ?
S0R O02I 1.431(7) . ?
S0S O020 1.470(9) . ?
S0S O021 1.499(8) . ?
S0S O02C 1.506(8) . ?
S0S O03F 1.436(7) . ?
S0T O01U 1.496(8) . ?
S0T O025 1.471(7) . ?
S0T O028 1.525(7) . ?
S0T O02R 1.440(8) . ?
S0U O02D 1.496(8) . ?
S0U O02F 1.491(9) . ?
S0U O02N 1.485(8) . ?
S0U O031 1.459(8) . ?
S0V O023 1.488(8) . ?
S0V O02P 1.501(8) . ?
S0V O02X 1.482(8) . ?
S0V O03G 1.430(8) . ?
P0W O01H 1.509(8) . ?
P0W O01Q 1.538(8) . ?
P0W O01W 1.533(7) . ?
S0X O02L 1.490(9) . ?
S0X O034 1.467(9) . ?
S0X O03H 1.517(9) . ?
S0X O03Z 1.454(8) . ?
S0Y O02T 1.484(9) . ?
S0Y O02W 1.494(8) . ?
S0Y O03L 1.433(9) . ?
S0Y O03X 1.517(9) . ?
S0Z O030 1.474(9) . ?
S0Z O03S 1.516(10) . ?
S0Z O04A 1.453(10) . ?
S0Z O04E 1.439(10) . ?
S10 O03D 1.476(11) . ?
S10 O03E 1.486(9) . ?
S10 O03V 1.491(9) . ?
S10 O043 1.434(9) . ?
S11 O02Y 1.501(9) . ?
S11 O03T 1.482(11) . ?
S11 O03U 1.489(9) . ?
S11 O042 1.433(8) . ?
S12 O03M 1.497(8) . ?
S12 O040 1.490(11) . ?
S12 O044 1.436(10) . ?
S12 O048 1.490(10) . ?
S13 O03K 1.510(9) . ?
S13 O03Q 1.523(11) . ?
S13 O047 1.457(9) . ?
S13 O04G 1.431(11) . ?
S14 O03C 1.521(11) . ?
S14 O03N 1.509(10) . ?
S14 O041 1.452(10) . ?
S14 O04K 1.453(8) . ?
S15 O02U 1.527(9) . ?
S15 O03I 1.491(8) . ?
S15 O04J 1.407(10) . ?
S15 O04L 1.505(12) . ?
S16 O03B 1.512(10) . ?
S16 O03W 1.513(10) . ?
S16 O04B 1.451(11) . ?
S16 O04D 1.457(10) . ?
S17 O03R 1.532(12) . ?
S17 O046 1.499(10) . ?
S17 O04M 1.445(11) . ?
S17 O04N 1.450(11) . ?
P18 O01X 1.512(7) . ?
P18 O029 1.509(7) . ?
P18 O02E 1.502(8) . ?
S19 O045 1.503(10) . ?
S19 O04C 1.457(15) . ?
S19 O04F 1.494(10) . ?
S19 O04I 1.461(11) . ?
S1AB O0 1.506(7) . ?
S1AB O03J 1.519(8) . ?
S1AB O2 1.508(8) . ?
S1AB O3B 1.505(8) . ?
O01X P18A 1.501(12) . ?
O029 P18A 1.536(12) . ?
O02E P18A 1.484(12) . ?
O03J S1AA 1.484(7) . ?
N04H C04U 1.310(19) . ?
N04H C04W 1.357(19) . ?
N04H C051 1.460(2) . ?
N04O C04U 1.324(19) . ?
N04O C04X 1.37(2) . ?
N04O C05J 1.460(2) . ?
N04Q C04Y 1.35(3) . ?
N04Q C057 1.31(2) . ?
N04Q C05I 1.460(2) . ?
N04R C050 1.28(2) . ?
N04R C05X 1.37(3) . ?
N04R C06D 1.460(2) . ?
N04S C050 1.31(2) . ?
N04S C05F 1.39(3) . ?
N04S C06K 1.460(2) . ?
N04T C04Y 1.28(2) . ?
N04T C055 1.37(2) . ?
N04T C05P 1.460(2) . ?
C04U H04U 0.9300 . ?
C04W H04W 0.9300 . ?
C04W C04X 1.35(2) . ?
C04X H04X 0.9300 . ?
C04Y H04Y 0.9300 . ?
C04Z H04Z 0.9300 . ?
C04Z C054 1.27(3) . ?
C04Z N059 1.45(3) . ?
C050 H050 0.9300 . ?
C051 H05A 0.9700 . ?
C051 H05B 0.9700 . ?
C051 C058 1.540(2) . ?
N052 C054 1.43(3) . ?
N052 C05H 1.26(3) . ?
N052 C06L 1.460(2) . ?
N053 C05U 1.29(4) . ?
N053 C06B 1.460(2) . ?
N053 C074 1.32(3) . ?
C054 H054 0.9300 . ?
C055 H055 0.9300 . ?
C055 C057 1.37(3) . ?
N056 C05R 1.45(4) . ?
N056 C05V 1.460(2) . ?
N056 C06F 1.39(3) . ?
C057 H057 0.9300 . ?
C058 H05C 0.9600 . ?
C058 H05D 0.9600 . ?
C058 H05E 0.9600 . ?
N059 C05H 1.32(3) . ?
N059 C17 1.460(2) . ?
N05C C05U 1.30(3) . ?
N05C C05Y 1.40(4) . ?
N05C C078 1.460(2) . ?
N05D C05K 1.32(4) . ?
N05D C061 1.350(2) . ?
N05D C13 1.460(2) . ?
N05E C05T 1.37(3) . ?
N05E C06Q 1.49(4) . ?
N05E C26 1.460(2) . ?
C05F H05F 0.9300 . ?
C05F C05X 1.28(3) . ?
N05G C05T 1.36(3) . ?
N05G C064 1.31(3) . ?
N05G C06T 1.460(2) . ?
C05H H05O 0.9300 . ?
C05I H05J 0.9600 . ?
C05I H05K 0.9600 . ?
C05I H05L 0.9600 . ?
C05J H05G 0.9600 . ?
C05J H05H 0.9600 . ?
C05J H05I 0.9600 . ?
C05K H05V 0.9300 . ?
C05K C05Z 1.44(4) . ?
C05N H05P 0.9300 . ?
C05N N065 1.32(3) . ?
C05N C06F 1.23(5) . ?
C05P H05M 0.9700 . ?
C05P H05N 0.9700 . ?
C05P C060 1.540(2) . ?
N05Q C05Z 1.41(4) . ?
N05Q C061 1.350(2) . ?
N05Q C072 1.460(2) . ?
C05R H05R 0.9300 . ?
C05R N065 1.31(4) . ?
C05T H05W 0.9300 . ?
C05U H05U 0.9300 . ?
C05V H05Q 0.9600 . ?
C05V H05S 0.9600 . ?
C05V H05T 0.9600 . ?
C05X H05X 0.9300 . ?
C05Y H05Y 0.9300 . ?
C05Y C074 1.25(4) . ?
C05Z H05Z 0.9300 . ?
C060 H06H 0.9600 . ?
C060 H06I 0.9600 . ?
C060 H06J 0.9600 . ?
C061 H061 0.9300 . ?
C064 H064 0.9300 . ?
C064 C06Q 1.31(4) . ?
N065 C077 1.460(2) . ?
C06B H06N 0.9596 . ?
C06B H06O 0.9601 . ?
C06B H06P 0.9598 . ?
C06D H06A 0.9700 . ?
C06D H06B 0.9700 . ?
C06D H06C 0.9700 . ?
C06D H06D 0.9700 . ?
C06D C07I 1.540(2) . ?
C06D C07J 1.53(2) . ?
C06F H06T 0.9300 . ?
C06K H06E 0.9600 . ?
C06K H06F 0.9600 . ?
C06K H06G 0.9600 . ?
C06L H06K 0.9606 . ?
C06L H06L 0.9601 . ?
C06L H06M 0.9596 . ?
C06Q H06U 0.9300 . ?
C06T H06V 0.9600 . ?
C06T H06W 0.9601 . ?
C06T H06X 0.9599 . ?
C06X H06Y 0.9600 . ?
C06X H 0.9600 . ?
C06X HA 0.9600 . ?
C06X C26 1.540(2) . ?
C06Z H06Q 0.9600 . ?
C06Z H06R 0.9600 . ?
C06Z H06S 0.9600 . ?
C06Z C078 1.540(2) . ?
C072 H07N 0.9600 . ?
C072 H07O 0.9600 . ?
C072 H07P 0.9600 . ?
C074 H074 0.9300 . ?
C077 H07I 0.9700 . ?
C077 H07J 0.9700 . ?
C077 C07E 1.540(2) . ?
C078 H07G 0.9700 . ?
C078 H07H 0.9700 . ?
C07E H07K 0.9593 . ?
C07E H07L 0.9607 . ?
C07E H07M 0.9604 . ?
C07I H07A 0.9599 . ?
C07I H07B 0.9604 . ?
C07I H07C 0.9595 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O2 S1AA 1.528(7) . ?
C1AA H1AA 0.9607 . ?
C1AA H1AB 0.9598 . ?
C1AA H1AC 0.9604 . ?
C1AA C17 1.540(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C33 1.53(4) . ?
C33 H33A 0.9605 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9606 . ?
C07J H07D 0.9596 . ?
C07J H07E 0.9597 . ?
C07J H07F 0.9612 . ?
N1 C5 1.22(3) . ?
N1 C10 1.44(4) . ?
N1 C14 1.36(3) . ?
C5 H5A 0.9604 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N8 C0AA 1.44(4) . ?
N8 C14 1.30(3) . ?
N8 C2AA 1.40(3) . ?
C10 H10 0.9300 . ?
C10 C0AA 1.52(4) . ?
C0AA H0AA 0.9300 . ?
C14 H14 0.9300 . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
C2AA C3AA 1.540(2) . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
S1AA O3A 1.515(9) . ?
S1AA O1 1.503(7) . ?

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
O01D Ti01 O02M 80.2(3) . . ?
O01I Ti01 O01D 169.5(3) . . ?
O01I Ti01 O01T 101.8(3) . . ?
O01I Ti01 O029 92.8(3) . . ?
O01I Ti01 O02M 89.3(3) . . ?
O01I Ti01 O3B 94.4(5) . . ?
O01I Ti01 O1 94.4(4) . . ?
O01T Ti01 O01D 88.7(3) . . ?
O01T Ti01 O029 90.4(3) . . ?
O01T Ti01 O02M 168.6(3) . . ?
O01T Ti01 O3B 95.9(11) . . ?
O01T Ti01 O1 94.6(4) . . ?
O029 Ti01 O01D 86.7(3) . . ?
O029 Ti01 O02M 86.7(3) . . ?
O029 Ti01 O3B 169.2(7) . . ?
O029 Ti01 O1 170.2(4) . . ?
O3B Ti01 O01D 84.7(5) . . ?
O3B Ti01 O02M 85.4(11) . . ?
O1 Ti01 O01D 84.9(4) . . ?
O1 Ti01 O02M 86.7(4) . . ?
O01E Ti02 O025 82.8(3) . . ?
O01E Ti02 O02H 83.2(3) . . ?
O01I Ti02 O01E 93.7(3) . . ?
O01I Ti02 O025 174.0(3) . . ?
O01I Ti02 O02H 89.8(3) . . ?
O01I Ti02 O032 95.5(3) . . ?
O01Y Ti02 O01E 93.1(3) . . ?
O01Y Ti02 O01I 99.2(3) . . ?
O01Y Ti02 O025 85.9(3) . . ?
O01Y Ti02 O02H 170.5(3) . . ?
O01Y Ti02 O032 97.3(3) . . ?
O02H Ti02 O025 84.9(3) . . ?
O032 Ti02 O01E 164.8(3) . . ?
O032 Ti02 O025 86.9(3) . . ?
O032 Ti02 O02H 84.8(3) . . ?
O01N Ti03 S17 91.2(2) 2_666 . ?
O01N Ti03 O01X 89.3(3) 2_666 . ?
O01N Ti03 O01Z 172.5(3) 2_666 . ?
O01N Ti03 O03R 93.1(3) 2_666 . ?
O01N Ti03 O046 89.7(3) 2_666 . ?
O01X Ti03 S17 119.3(3) . . ?
O01X Ti03 O01Z 87.0(3) . . ?
O01X Ti03 O03R 153.2(4) . . ?
O01X Ti03 O046 85.7(3) . . ?
O01Z Ti03 S17 85.0(2) . . ?
O01Z Ti03 O046 83.5(3) . . ?
O026 Ti03 S17 134.0(3) . . ?
O026 Ti03 O01N 95.7(3) . 2_666 ?
O026 Ti03 O01X 106.3(3) . . ?
O026 Ti03 O01Z 91.6(3) . . ?
O026 Ti03 O03R 100.1(4) . . ?
O026 Ti03 O046 166.9(3) . . ?
O03R Ti03 S17 34.0(4) . . ?
O03R Ti03 O01Z 87.3(4) . . ?
O03R Ti03 O046 67.6(4) . . ?
O046 Ti03 S17 33.6(3) . . ?
O01H Ti04 S0Z 92.2(2) 2_666 . ?
O01H Ti04 O024 171.6(3) 2_666 . ?
O01H Ti04 O02E 86.4(3) 2_666 . ?
O01H Ti04 O030 90.1(3) 2_666 . ?
O01H Ti04 O03S 93.3(3) 2_666 . ?
O024 Ti04 S0Z 86.0(2) . . ?
O024 Ti04 O030 84.0(3) . . ?
O02E Ti04 S0Z 119.0(2) . . ?
O02E Ti04 O024 87.3(3) . . ?
O02E Ti04 O030 86.2(3) . . ?
O02E Ti04 O03S 152.3(4) . . ?
O030 Ti04 S0Z 32.8(2) . . ?
O032 Ti04 S0Z 133.2(2) . . ?
O032 Ti04 O01H 96.1(3) . 2_666 ?
O032 Ti04 O024 91.1(3) . . ?
O032 Ti04 O02E 107.5(3) . . ?
O032 Ti04 O030 165.3(3) . . ?
O032 Ti04 O03S 100.1(4) . . ?
O03S Ti04 S0Z 33.3(3) . . ?
O03S Ti04 O024 89.7(3) . . ?
O03S Ti04 O030 66.1(3) . . ?
O01C Ti05 Ti09 40.6(2) . . ?
O01C Ti05 O01O 92.1(3) . . ?
O01C Ti05 O021 86.7(3) . . ?
O01C Ti05 O023 165.5(3) . . ?
O01C Ti05 O02J 78.7(3) . . ?
O01M Ti05 Ti09 105.0(2) . . ?
O01M Ti05 O01C 102.0(3) . . ?
O01M Ti05 O01O 95.2(3) . . ?
O01M Ti05 O021 171.2(3) . . ?
O01M Ti05 O023 90.7(3) . . ?
O01M Ti05 O02J 90.4(3) . . ?
O01O Ti05 Ti09 131.1(2) . . ?
O01O Ti05 O021 86.3(3) . . ?
O01O Ti05 O023 93.7(3) . . ?
O01O Ti05 O02J 170.1(3) . . ?
O021 Ti05 Ti09 80.2(2) . . ?
O023 Ti05 Ti09 129.2(2) . . ?
O023 Ti05 O021 80.5(3) . . ?
O023 Ti05 O02J 94.3(3) . . ?
O02J Ti05 Ti09 39.2(2) . . ?
O02J Ti05 O021 89.4(3) . . ?
O01L Ti06 O01B 84.4(3) . . ?
O01L Ti06 O026 96.3(3) . . ?
O01L Ti06 O02B 92.2(3) . . ?
O01L Ti06 O02V 169.4(3) . . ?
O01T Ti06 O01B 174.3(3) . . ?
O01T Ti06 O01L 99.9(3) . . ?
O01T Ti06 O026 96.9(3) . . ?
O01T Ti06 O02B 93.7(3) . . ?
O01T Ti06 O02V 90.4(3) . . ?
O026 Ti06 O01B 86.3(3) . . ?
O026 Ti06 O02B 165.1(3) . . ?
O026 Ti06 O02V 84.8(3) . . ?
O02B Ti06 O01B 82.3(3) . . ?
O02B Ti06 O02V 84.6(3) . . ?
O02V Ti06 O01B 85.1(3) . . ?
O01F Ti07 Ti0B 39.48(19) . . ?
O01F Ti07 O02N 86.0(3) . . ?
O01K Ti07 Ti0B 40.01(19) . . ?
O01K Ti07 O01F 79.2(3) . . ?
O01K Ti07 O01W 91.1(3) . . ?
O01K Ti07 O02G 166.1(3) . . ?
O01K Ti07 O02N 84.0(3) . . ?
O01L Ti07 Ti0B 103.0(2) . . ?
O01L Ti07 O01F 93.7(3) . . ?
O01L Ti07 O01K 100.8(3) . . ?
O01L Ti07 O01W 96.3(3) . . ?
O01L Ti07 O02G 92.2(3) . . ?
O01L Ti07 O02N 175.0(3) . . ?
O01W Ti07 Ti0B 129.7(2) . . ?
O01W Ti07 O01F 167.3(3) . . ?
O01W Ti07 O02G 92.3(3) . . ?
O01W Ti07 O02N 84.8(3) . . ?
O02G Ti07 Ti0B 132.1(2) . . ?
O02G Ti07 O01F 95.3(3) . . ?
O02G Ti07 O02N 82.8(3) . . ?
O02N Ti07 Ti0B 79.9(2) . . ?
O01K Ti08 Ti0B 40.0(2) . . ?
O01K Ti08 O01P 78.7(3) . . ?
O01K Ti08 O01Q 91.1(3) . . ?
O01K Ti08 O02D 86.1(3) . . ?
O01K Ti08 O02P 164.7(3) . . ?
O01M Ti08 Ti0B 105.9(2) . . ?
O01M Ti08 O01K 104.6(3) . . ?
O01M Ti08 O01P 90.1(3) . . ?
O01M Ti08 O01Q 95.5(3) . . ?
O01M Ti08 O02D 169.1(3) . . ?
O01M Ti08 O02P 89.5(3) . . ?
O01P Ti08 Ti0B 39.6(2) . . ?
O01P Ti08 O02D 90.0(3) . . ?
O01Q Ti08 Ti0B 129.8(2) . . ?
O01Q Ti08 O01P 169.3(3) . . ?
O01Q Ti08 O02D 86.3(3) . . ?
O01Q Ti08 O02P 93.5(3) . . ?
O02D Ti08 Ti0B 80.9(2) . . ?
O02P Ti08 Ti0B 130.6(2) . . ?
O02P Ti08 O01P 95.6(3) . . ?
O02P Ti08 O02D 79.6(3) . . ?
Ti05 Ti09 Ti0A 69.67(6) . . ?
O01C Ti09 Ti05 35.5(2) . . ?
O01C Ti09 Ti0A 36.6(2) . . ?
O01G Ti09 Ti05 109.07(19) . . ?
O01G Ti09 Ti0A 39.66(18) . . ?
O01G Ti09 O01C 75.9(3) . . ?
O01G Ti09 O02C 82.7(3) . . ?
O01J Ti09 Ti05 99.5(2) . . ?
O01J Ti09 Ti0A 91.6(2) . . ?
O01J Ti09 O01C 87.1(3) . . ?
O01J Ti09 O01G 89.5(3) . . ?
O01J Ti09 O02C 171.7(4) . . ?
O01J Ti09 O02J 98.2(3) . . ?
O02C Ti09 Ti05 80.7(2) . . ?
O02C Ti09 Ti0A 80.7(2) . . ?
O02C Ti09 O01C 88.5(3) . . ?
O02J Ti09 Ti05 40.4(2) . . ?
O02J Ti09 Ti0A 110.1(2) . . ?
O02J Ti09 O01C 74.8(3) . . ?
O02J Ti09 O01G 149.3(3) . . ?
O02J Ti09 O02C 87.3(3) . . ?
O035 Ti09 Ti05 142.1(3) . . ?
O035 Ti09 Ti0A 145.1(3) . . ?
O035 Ti09 O01C 177.5(3) . . ?
O035 Ti09 O01G 106.0(3) . . ?
O035 Ti09 O01J 94.6(3) . . ?
O035 Ti09 O02C 90.1(3) . . ?
O035 Ti09 O02J 103.0(4) . . ?
O01C Ti0A Ti09 40.7(2) . . ?
O01C Ti0A O01G 80.2(3) . . ?
O01C Ti0A O01R 90.0(3) . . ?
O01C Ti0A O020 84.6(3) . . ?
O01C Ti0A O028 167.2(3) . . ?
O01G Ti0A Ti09 39.8(2) . . ?
O01G Ti0A O020 85.7(3) . . ?
O01R Ti0A Ti09 129.3(2) . . ?
O01R Ti0A O01G 167.5(3) . . ?
O01R Ti0A O020 85.7(3) . . ?
O01R Ti0A O028 91.7(3) . . ?
O01Y Ti0A Ti09 102.9(2) . . ?
O01Y Ti0A O01C 100.7(3) . . ?
O01Y Ti0A O01G 92.7(3) . . ?
O01Y Ti0A O01R 96.7(3) . . ?
O01Y Ti0A O020 174.1(3) . . ?
O01Y Ti0A O028 91.7(3) . . ?
O020 Ti0A Ti09 79.5(2) . . ?
O028 Ti0A Ti09 133.2(2) . . ?
O028 Ti0A O01G 96.1(3) . . ?
O028 Ti0A O020 82.8(3) . . ?
Ti08 Ti0B Ti07 70.37(6) . . ?
O01F Ti0B Ti07 39.83(19) . . ?
O01F Ti0B Ti08 109.9(2) . . ?
O01F Ti0B O01K 75.9(3) . . ?
O01F Ti0B O02F 83.8(3) . . ?
O01K Ti0B Ti07 36.4(2) . . ?
O01K Ti0B Ti08 36.1(2) . . ?
O01K Ti0B O02F 87.8(3) . . ?
O01P Ti0B Ti07 111.0(2) . . ?
O01P Ti0B Ti08 40.6(2) . . ?
O01P Ti0B O01F 150.3(3) . . ?
O01P Ti0B O01K 75.8(3) . . ?
O01P Ti0B O02F 86.3(3) . . ?
O01S Ti0B Ti07 92.6(2) . . ?
O01S Ti0B Ti08 99.7(2) . . ?
O01S Ti0B O01F 90.4(3) . . ?
O01S Ti0B O01K 88.4(3) . . ?
O01S Ti0B O01P 97.6(3) . . ?
O01S Ti0B O02F 173.8(3) . . ?
O02A Ti0B Ti07 143.8(3) . . ?
O02A Ti0B Ti08 142.5(3) . . ?
O02A Ti0B O01F 104.5(3) . . ?
O02A Ti0B O01K 177.3(3) . . ?
O02A Ti0B O01P 103.3(3) . . ?
O02A Ti0B O01S 94.2(3) . . ?
O02A Ti0B O02F 89.6(3) . . ?
O02F Ti0B Ti07 81.4(2) . . ?
O02F Ti0B Ti08 80.0(2) . . ?
O027 Ti0C O02Z 179.3(4) . . ?
O027 Ti0C O037 86.4(3) . . ?
O027 Ti0C O03J 90.7(4) . . ?
O037 Ti0C O02Z 93.5(3) . . ?
O038 Ti0C O027 100.0(3) . . ?
O038 Ti0C O02Z 79.3(3) . . ?
O038 Ti0C O037 89.8(4) . . ?
O038 Ti0C O03J 91.4(3) . . ?
O03A Ti0C O027 101.0(3) . . ?
O03A Ti0C O02Z 79.7(3) . . ?
O03A Ti0C O037 88.5(4) . . ?
O03A Ti0C O038 158.8(3) . . ?
O03A Ti0C O03J 91.4(4) . . ?
O03J Ti0C O02Z 89.5(3) . . ?
O03J Ti0C O037 177.0(3) . . ?
O01F Ti0D O01V 93.1(3) . . ?
O01F Ti0D O02B 92.0(3) . . ?
O01F Ti0D O02U 171.0(3) . . ?
O01F Ti0D O02W 94.1(3) . . ?
O022 Ti0D O01F 100.5(3) . . ?
O022 Ti0D O01V 164.6(3) . . ?
O022 Ti0D O02B 98.0(3) . . ?
O022 Ti0D O02U 88.5(3) . . ?
O022 Ti0D O02W 89.8(3) . . ?
O02B Ti0D O01V 88.8(3) . . ?
O02B Ti0D O02U 86.2(3) . . ?
O02B Ti0D O02W 169.1(3) . . ?
O02U Ti0D O01V 78.1(3) . . ?
O02W Ti0D O01V 81.8(3) . . ?
O02W Ti0D O02U 86.3(3) . . ?
O01P Ti0E O02J 90.6(3) . . ?
O01P Ti0E O02X 94.9(3) . . ?
O01P Ti0E O03E 170.3(3) . . ?
O01P Ti0E O03M 85.1(4) . . ?
O02J Ti0E O02X 94.8(3) . . ?
O02J Ti0E O03E 85.6(3) . . ?
O02J Ti0E O03M 170.0(3) . . ?
O02S Ti0E O01P 104.8(3) . . ?
O02S Ti0E O02J 104.5(4) . . ?
O02S Ti0E O02X 152.0(4) . . ?
O02S Ti0E O03E 84.8(3) . . ?
O02S Ti0E O03M 85.4(3) . . ?
O02X Ti0E O03E 76.5(3) . . ?
O02X Ti0E O03M 76.6(3) . . ?
O03M Ti0E O03E 97.1(4) . . ?
O01E Ti0F O01U 88.3(3) . . ?
O01E Ti0F O02Y 170.8(4) . . ?
O01E Ti0F O03K 85.9(3) . . ?
O01G Ti0F O01E 91.8(3) . . ?
O01G Ti0F O01U 92.6(3) . . ?
O01G Ti0F O02Y 92.6(3) . . ?
O01G Ti0F O03K 170.3(3) . . ?
O02Q Ti0F O01E 97.1(3) . . ?
O02Q Ti0F O01G 100.5(3) . . ?
O02Q Ti0F O01U 165.6(3) . . ?
O02Q Ti0F O02Y 90.0(3) . . ?
O02Q Ti0F O03K 89.2(4) . . ?
O02Y Ti0F O01U 83.4(3) . . ?
O02Y Ti0F O03K 88.3(4) . . ?
O03K Ti0F O01U 77.9(3) . . ?
O022 Ti0G O02L 166.9(3) . . ?
O022 Ti0G O02T 85.5(3) . . ?
O022 Ti0G O03I 89.8(3) . . ?
O022 Ti0G O03O 96.7(3) . . ?
O02L Ti0G O02T 82.9(3) . . ?
O038 Ti0G O022 97.4(3) . . ?
O038 Ti0G O02L 94.6(3) . . ?
O038 Ti0G O02T 175.6(4) . . ?
O038 Ti0G O03I 96.6(4) . . ?
O038 Ti0G O03O 93.1(4) . . ?
O03I Ti0G O02L 83.6(3) . . ?
O03I Ti0G O02T 86.7(3) . . ?
O03O Ti0G O02L 87.9(3) . . ?
O03O Ti0G O02T 83.3(4) . . ?
O03O Ti0G O03I 167.5(4) . . ?
O02Q Ti0H O033 96.2(3) . . ?
O02Q Ti0H O03N 167.0(4) . . ?
O02Q Ti0H O03Q 90.2(4) . . ?
O02Q Ti0H O03U 85.2(3) . . ?
O033 Ti0H O03N 88.3(4) . . ?
O033 Ti0H O03Q 167.3(4) . . ?
O033 Ti0H O03U 82.9(4) . . ?
O03A Ti0H O02Q 96.7(3) . . ?
O03A Ti0H O033 91.3(4) . . ?
O03A Ti0H O03N 95.4(4) . . ?
O03A Ti0H O03Q 98.9(4) . . ?
O03A Ti0H O03U 174.0(4) . . ?
O03N Ti0H O03U 83.3(3) . . ?
O03Q Ti0H O03N 83.2(4) . . ?
O03Q Ti0H O03U 86.8(4) . . ?
O02A Ti0I Ti0K 110.8(3) . . ?
O02A Ti0I O03O 98.5(4) . . ?
O02A Ti0I O03P 100.3(3) . . ?
O02A Ti0I O03W 167.0(4) . . ?
O02A Ti0I O03X 92.3(4) . . ?
O02A Ti0I O048 85.1(3) . . ?
O03O Ti0I Ti0K 41.0(3) . . ?
O03O Ti0I O03P 79.6(4) . . ?
O03O Ti0I O03W 93.7(4) . . ?
O03O Ti0I O03X 91.5(4) . . ?
O03O Ti0I O048 172.9(4) . . ?
O03P Ti0I Ti0K 40.1(2) . . ?
O03P Ti0I O03W 86.4(4) . . ?
O03P Ti0I O03X 165.5(3) . . ?
O03P Ti0I O048 93.8(4) . . ?
O03W Ti0I Ti0K 81.6(3) . . ?
O03X Ti0I Ti0K 128.0(2) . . ?
O03X Ti0I O03W 82.7(4) . . ?
O03X Ti0I O048 94.5(4) . . ?
O048 Ti0I Ti0K 132.0(3) . . ?
O048 Ti0I O03W 83.3(4) . . ?
O033 Ti0J Ti0M 40.6(3) . . ?
O033 Ti0J O036 79.4(4) . . ?
O033 Ti0J O03D 172.0(4) . . ?
O033 Ti0J O03T 92.3(4) . . ?
O033 Ti0J O045 93.3(4) . . ?
O035 Ti0J Ti0M 109.5(2) . . ?
O035 Ti0J O033 97.8(3) . . ?
O035 Ti0J O036 99.3(4) . . ?
O035 Ti0J O03D 86.3(3) . . ?
O035 Ti0J O03T 91.6(4) . . ?
O035 Ti0J O045 168.7(4) . . ?
O036 Ti0J Ti0M 40.2(3) . . ?
O036 Ti0J O03D 93.3(4) . . ?
O036 Ti0J O03T 167.0(3) . . ?
O036 Ti0J O045 84.9(4) . . ?
O03D Ti0J Ti0M 131.5(3) . . ?
O03D Ti0J O045 82.9(4) . . ?
O03T Ti0J Ti0M 129.0(3) . . ?
O03T Ti0J O03D 94.4(4) . . ?
O03T Ti0J O045 85.7(4) . . ?
O045 Ti0J Ti0M 80.4(3) . . ?
Ti0M Ti0K Ti0I 125.40(9) . . ?
O037 Ti0K Ti0I 106.2(2) . . ?
O037 Ti0K Ti0M 43.1(2) . . ?
O037 Ti0K O03B 172.3(4) . . ?
O037 Ti0K O03O 98.7(3) . . ?
O037 Ti0K O03P 94.3(3) . . ?
O03B Ti0K Ti0I 81.0(3) . . ?
O03B Ti0K Ti0M 130.4(3) . . ?
O03B Ti0K O03O 88.7(4) . . ?
O03H Ti0K Ti0I 128.0(3) . . ?
O03H Ti0K Ti0M 101.6(3) . . ?
O03H Ti0K O037 92.8(4) . . ?
O03H Ti0K O03B 84.6(4) . . ?
O03H Ti0K O03O 92.7(3) . . ?
O03H Ti0K O03P 167.0(4) . . ?
O03O Ti0K Ti0I 37.6(2) . . ?
O03O Ti0K Ti0M 139.0(2) . . ?
O03P Ti0K Ti0I 39.3(3) . . ?
O03P Ti0K Ti0M 90.9(3) . . ?
O03P Ti0K O03B 89.6(4) . . ?
O03P Ti0K O03O 75.5(3) . . ?
O03Y Ti0K Ti0I 131.7(3) . . ?
O03Y Ti0K Ti0M 38.8(3) . . ?
O03Y Ti0K O037 81.5(4) . . ?
O03Y Ti0K O03B 91.7(4) . . ?
O03Y Ti0K O03H 98.3(4) . . ?
O03Y Ti0K O03O 169.0(4) . . ?
O03Y Ti0K O03P 93.5(4) . . ?
O02S Ti0L O036 95.7(4) . . ?
O02S Ti0L O03P 95.6(3) . . ?
O02S Ti0L O03V 92.9(3) . . ?
O02S Ti0L O040 92.5(4) . . ?
O02S Ti0L O049 168.9(4) . . ?
O036 Ti0L O03P 98.0(4) . . ?
O036 Ti0L O03V 89.4(4) . . ?
O036 Ti0L O040 168.8(4) . . ?
O036 Ti0L O049 91.6(4) . . ?
O03P Ti0L O03V 168.2(4) . . ?
O03P Ti0L O040 88.8(4) . . ?
O03P Ti0L O049 91.6(3) . . ?
O03V Ti0L O040 82.6(4) . . ?
O03V Ti0L O049 78.8(3) . . ?
O040 Ti0L O049 79.2(4) . . ?
Ti0K Ti0M Ti0J 124.71(10) . . ?
O033 Ti0M Ti0J 36.9(3) . . ?
O033 Ti0M Ti0K 139.0(2) . . ?
O036 Ti0M Ti0J 39.7(3) . . ?
O036 Ti0M Ti0K 89.8(3) . . ?
O036 Ti0M O033 75.2(4) . . ?
O036 Ti0M O04F 90.1(4) . . ?
O037 Ti0M Ti0J 106.1(2) . . ?
O037 Ti0M Ti0K 43.3(3) . . ?
O037 Ti0M O033 99.0(3) . . ?
O037 Ti0M O036 94.0(3) . . ?
O037 Ti0M O04F 172.4(4) . . ?
O03C Ti0M Ti0J 128.5(3) . . ?
O03C Ti0M Ti0K 101.5(3) . . ?
O03C Ti0M O033 93.7(4) . . ?
O03C Ti0M O036 168.1(4) . . ?
O03C Ti0M O037 91.7(4) . . ?
O03C Ti0M O04F 85.5(4) . . ?
O03Y Ti0M Ti0J 130.7(3) . . ?
O03Y Ti0M Ti0K 38.8(3) . . ?
O03Y Ti0M O033 167.4(4) . . ?
O03Y Ti0M O036 92.2(4) . . ?
O03Y Ti0M O037 81.7(4) . . ?
O03Y Ti0M O03C 98.9(4) . . ?
O03Y Ti0M O04F 91.7(4) . . ?
O04F Ti0M Ti0J 81.1(3) . . ?
O04F Ti0M Ti0K 130.4(4) . . ?
O04F Ti0M O033 88.2(4) . . ?
O01D S0N O01Z 108.2(4) . . ?
O02K S0N O01D 110.4(5) . . ?
O02K S0N O01Z 109.5(4) . . ?
O02K S0N O02V 110.4(5) . . ?
O02V S0N O01D 109.3(4) . . ?
O02V S0N O01Z 109.0(4) . . ?
O01N P0O O01O 113.1(4) . . ?
O01N P0O O01R 107.3(4) . . ?
O01R P0O O01O 111.2(4) . . ?
O02H S0P O024 108.2(4) . . ?
O02M S0P O024 108.7(5) . . ?
O02M S0P O02H 109.6(5) . . ?
O039 S0P O024 110.6(5) . . ?
O039 S0P O02H 110.2(5) . . ?
O039 S0P O02M 109.5(5) . . ?
O01J P0Q O027 111.9(4) . . ?
O01S P0Q O01J 109.6(4) . . ?
O01S P0Q O027 112.0(4) . . ?
O01B S0R O01V 110.0(4) . . ?
O01B S0R O02G 107.6(4) . . ?
O01V S0R O02G 106.4(5) . . ?
O02I S0R O01B 111.1(5) . . ?
O02I S0R O01V 111.7(4) . . ?
O02I S0R O02G 109.8(5) . . ?
O020 S0S O021 108.8(4) . . ?
O020 S0S O02C 107.3(4) . . ?
O021 S0S O02C 107.0(5) . . ?
O03F S0S O020 111.7(5) . . ?
O03F S0S O021 110.7(5) . . ?
O03F S0S O02C 111.1(4) . . ?
O01U S0T O028 105.6(5) . . ?
O025 S0T O01U 109.9(4) . . ?
O025 S0T O028 108.5(4) . . ?
O02R S0T O01U 111.0(5) . . ?
O02R S0T O025 111.8(5) . . ?
O02R S0T O028 109.8(4) . . ?
O02F S0U O02D 107.3(4) . . ?
O02N S0U O02D 109.7(4) . . ?
O02N S0U O02F 108.2(5) . . ?
O031 S0U O02D 110.2(5) . . ?
O031 S0U O02F 110.8(5) . . ?
O031 S0U O02N 110.6(5) . . ?
O023 S0V O02P 107.7(4) . . ?
O02X S0V O023 107.3(5) . . ?
O02X S0V O02P 106.9(4) . . ?
O03G S0V O023 110.9(5) . . ?
O03G S0V O02P 111.1(5) . . ?
O03G S0V O02X 112.7(5) . . ?
O01H P0W O01Q 112.9(4) . . ?
O01H P0W O01W 107.2(4) . . ?
O01W P0W O01Q 111.9(4) . . ?
O02L S0X O03H 106.9(5) . . ?
O034 S0X O02L 110.1(5) . . ?
O034 S0X O03H 107.5(5) . . ?
O03Z S0X O02L 110.5(6) . . ?
O03Z S0X O034 112.4(5) . . ?
O03Z S0X O03H 109.2(5) . . ?
O02T S0Y O02W 109.9(5) . . ?
O02T S0Y O03X 108.8(5) . . ?
O02W S0Y O03X 107.7(5) . . ?
O03L S0Y O02T 111.9(5) . . ?
O03L S0Y O02W 109.4(5) . . ?
O03L S0Y O03X 109.0(6) . . ?
O030 S0Z Ti04 53.2(3) . . ?
O030 S0Z O03S 99.3(5) . . ?
O03S S0Z Ti04 46.1(3) . . ?
O04A S0Z Ti04 123.7(5) . . ?
O04A S0Z O030 113.1(6) . . ?
O04A S0Z O03S 108.9(6) . . ?
O04E S0Z Ti04 122.5(5) . . ?
O04E S0Z O030 111.4(6) . . ?
O04E S0Z O03S 109.9(6) . . ?
O04E S0Z O04A 113.3(6) . . ?
O03D S10 O03E 111.3(5) . . ?
O03D S10 O03V 105.6(5) . . ?
O03E S10 O03V 108.3(6) . . ?
O043 S10 O03D 110.3(6) . . ?
O043 S10 O03E 110.3(5) . . ?
O043 S10 O03V 110.9(5) . . ?
O03T S11 O02Y 106.5(5) . . ?
O03T S11 O03U 108.2(6) . . ?
O03U S11 O02Y 110.7(5) . . ?
O042 S11 O02Y 109.2(5) . . ?
O042 S11 O03T 110.7(6) . . ?
O042 S11 O03U 111.5(5) . . ?
O040 S12 O03M 107.8(6) . . ?
O044 S12 O03M 111.2(5) . . ?
O044 S12 O040 110.8(6) . . ?
O044 S12 O048 110.5(6) . . ?
O048 S12 O03M 110.0(5) . . ?
O048 S12 O040 106.5(5) . . ?
O03K S13 O03Q 106.7(5) . . ?
O047 S13 O03K 108.7(5) . . ?
O047 S13 O03Q 109.3(6) . . ?
O04G S13 O03K 110.2(6) . . ?
O04G S13 O03Q 108.9(6) . . ?
O04G S13 O047 112.9(7) . . ?
O03N S14 O03C 107.8(5) . . ?
O041 S14 O03C 106.9(6) . . ?
O041 S14 O03N 109.9(6) . . ?
O041 S14 O04K 112.7(6) . . ?
O04K S14 O03C 109.4(6) . . ?
O04K S14 O03N 109.9(6) . . ?
O03I S15 O02U 106.5(5) . . ?
O03I S15 O04L 107.5(6) . . ?
O04J S15 O02U 111.5(6) . . ?
O04J S15 O03I 109.9(6) . . ?
O04J S15 O04L 112.8(8) . . ?
O04L S15 O02U 108.4(5) . . ?
O03B S16 O03W 106.4(5) . . ?
O04B S16 O03B 109.0(6) . . ?
O04B S16 O03W 110.4(6) . . ?
O04B S16 O04D 112.4(6) . . ?
O04D S16 O03B 109.5(6) . . ?
O04D S16 O03W 109.0(7) . . ?
O03R S17 Ti03 46.8(3) . . ?
O046 S17 Ti03 52.7(4) . . ?
O046 S17 O03R 99.5(5) . . ?
O04M S17 Ti03 122.0(4) . . ?
O04M S17 O03R 110.1(7) . . ?
O04M S17 O046 111.3(6) . . ?
O04M S17 O04N 113.1(6) . . ?
O04N S17 Ti03 124.5(5) . . ?
O04N S17 O03R 109.6(6) . . ?
O04N S17 O046 112.4(7) . . ?
O029 P18 O01X 110.9(4) . . ?
O02E P18 O01X 111.7(5) . . ?
O02E P18 O029 112.1(5) . . ?
O04C S19 O045 110.9(6) . . ?
O04C S19 O04F 109.2(7) . . ?
O04C S19 O04I 111.0(7) . . ?
O04F S19 O045 106.6(5) . . ?
O04I S19 O045 109.8(7) . . ?
O04I S19 O04F 109.3(7) . . ?
O0 S1AB O03J 109.1(5) . . ?
O0 S1AB O2 109.6(5) . . ?
O2 S1AB O03J 109.0(5) . . ?
O3B S1AB O0 109.9(6) . . ?
O3B S1AB O03J 109.3(5) . . ?
O3B S1AB O2 109.9(6) . . ?
S0R O01B Ti06 131.2(5) . . ?
Ti05 O01C Ti09 103.9(3) . . ?
Ti05 O01C Ti0A 141.9(4) . . ?
Ti0A O01C Ti09 102.7(3) . . ?
S0N O01D Ti01 131.8(4) . . ?
Ti0F O01E Ti02 136.5(4) . . ?
Ti0B O01F Ti07 100.7(3) . . ?
Ti0D O01F Ti07 129.2(4) . . ?
Ti0D O01F Ti0B 127.0(4) . . ?
Ti0A O01G Ti09 100.5(3) . . ?
Ti0F O01G Ti09 126.9(3) . . ?
Ti0F O01G Ti0A 130.3(4) . . ?
P0W O01H Ti04 140.9(5) . 2_666 ?
Ti01 O01I Ti02 148.4(5) . . ?
P0Q O01J Ti09 153.4(5) . . ?
Ti07 O01K Ti0B 103.6(3) . . ?
Ti08 O01K Ti07 142.6(4) . . ?
Ti08 O01K Ti0B 103.9(3) . . ?
Ti07 O01L Ti06 143.9(4) . . ?
Ti05 O01M Ti08 143.1(4) . . ?
P0O O01N Ti03 140.1(5) . 2_666 ?
P0O O01O Ti05 132.7(4) . . ?
Ti0B O01P Ti08 99.8(3) . . ?
Ti0E O01P Ti08 127.5(4) . . ?
Ti0E O01P Ti0B 131.8(4) . . ?
P0W O01Q Ti08 132.2(4) . . ?
P0O O01R Ti0A 132.7(5) . . ?
P0Q O01S Ti0B 153.0(5) . . ?
Ti06 O01T Ti01 149.0(4) . . ?
S0T O01U Ti0F 130.1(4) . . ?
S0R O01V Ti0D 128.9(4) . . ?
P0W O01W Ti07 131.6(5) . . ?
P18 O01X Ti03 130.4(5) . . ?
P18A O01X Ti03 129.2(6) . . ?
Ti0A O01Y Ti02 143.5(4) . . ?
S0N O01Z Ti03 133.5(5) . . ?
S0S O020 Ti0A 124.9(4) . . ?
S0S O021 Ti05 124.2(4) . . ?
Ti0D O022 Ti0G 143.2(4) . . ?
S0V O023 Ti05 129.2(4) . . ?
S0P O024 Ti04 135.1(5) . . ?
S0T O025 Ti02 130.5(5) . . ?
Ti03 O026 Ti06 147.7(4) . . ?
P0Q O027 Ti0C 148.7(5) . . ?
S0T O028 Ti0A 126.6(4) . . ?
P18 O029 Ti01 168.5(6) . . ?
P18A O029 Ti01 157.0(7) . . ?
Ti0B O02A Ti0I 159.2(5) . . ?
Ti0D O02B Ti06 138.4(4) . . ?
S0S O02C Ti09 123.9(4) . . ?
S0U O02D Ti08 124.0(4) . . ?
P18 O02E Ti04 126.2(5) . . ?
P18A O02E Ti04 133.2(6) . . ?
S0U O02F Ti0B 122.9(4) . . ?
S0R O02G Ti07 127.2(4) . . ?
S0P O02H Ti02 126.9(4) . . ?
Ti09 O02J Ti05 100.4(3) . . ?
Ti0E O02J Ti05 127.4(4) . . ?
Ti0E O02J Ti09 130.8(4) . . ?
S0X O02L Ti0G 128.7(5) . . ?
S0P O02M Ti01 133.3(5) . . ?
S0U O02N Ti07 123.4(4) . . ?
S0V O02P Ti08 128.4(5) . . ?
Ti0F O02Q Ti0H 142.5(5) . . ?
Ti0E O02S Ti0L 142.1(5) . . ?
S0Y O02T Ti0G 125.3(4) . . ?
S15 O02U Ti0D 125.5(5) . . ?
S0N O02V Ti06 126.9(4) . . ?
S0Y O02W Ti0D 129.1(5) . . ?
S0V O02X Ti0E 132.2(5) . . ?
S11 O02Y Ti0F 129.3(5) . . ?
S0Z O030 Ti04 94.0(4) . . ?
Ti04 O032 Ti02 148.8(4) . . ?
Ti0H O033 Ti0M 121.7(4) . . ?
Ti0J O033 Ti0H 132.9(4) . . ?
Ti0J O033 Ti0M 102.6(5) . . ?
Ti09 O035 Ti0J 157.9(4) . . ?
Ti0J O036 Ti0M 100.1(4) . . ?
Ti0L O036 Ti0J 129.8(4) . . ?
Ti0L O036 Ti0M 128.8(4) . . ?
Ti0K O037 Ti0C 132.1(4) . . ?
Ti0M O037 Ti0C 131.3(5) . . ?
Ti0M O037 Ti0K 93.6(4) . . ?
Ti0G O038 Ti0C 152.6(5) . . ?
Ti0H O03A Ti0C 154.5(5) . . ?
S16 O03B Ti0K 129.3(5) . . ?
S14 O03C Ti0M 142.0(6) . . ?
S10 O03D Ti0J 138.8(6) . . ?
S10 O03E Ti0E 134.4(5) . . ?
S0X O03H Ti0K 143.0(5) . . ?
S15 O03I Ti0G 132.2(5) . . ?
S1AB O03J Ti0C 139.6(7) . . ?
S1AA O03J Ti0C 175.2(6) . . ?
S13 O03K Ti0F 127.0(5) . . ?
S12 O03M Ti0E 135.0(5) . . ?
S14 O03N Ti0H 125.8(5) . . ?
Ti0G O03O Ti0K 122.9(4) . . ?
Ti0I O03O Ti0G 132.5(4) . . ?
Ti0I O03O Ti0K 101.5(4) . . ?
Ti0I O03P Ti0K 100.6(4) . . ?
Ti0L O03P Ti0I 130.8(4) . . ?
Ti0L O03P Ti0K 127.5(5) . . ?
S13 O03Q Ti0H 131.9(5) . . ?
S17 O03R Ti03 99.2(6) . . ?
S0Z O03S Ti04 100.6(4) . . ?
S11 O03T Ti0J 139.0(5) . . ?
S11 O03U Ti0H 126.4(5) . . ?
S10 O03V Ti0L 125.2(5) . . ?
S16 O03W Ti0I 129.2(6) . . ?
S0Y O03X Ti0I 139.1(6) . . ?
Ti0M O03Y Ti0K 102.4(4) . . ?
S12 O040 Ti0L 125.7(6) . . ?
S19 O045 Ti0J 130.3(6) . . ?
S17 O046 Ti03 93.7(5) . . ?
S12 O048 Ti0I 138.4(7) . . ?
S19 O04F Ti0M 128.0(6) . . ?
C04U N04H C04W 107.8(12) . . ?
C04U N04H C051 124.0(12) . . ?
C04W N04H C051 128.1(13) . . ?
C04U N04O C04X 107.6(12) . . ?
C04U N04O C05J 128.2(13) . . ?
C04X N04O C05J 124.2(14) . . ?
C04Y N04Q C05I 125.4(14) . . ?
C057 N04Q C04Y 108.3(15) . . ?
C057 N04Q C05I 126.3(16) . . ?
C050 N04R C05X 107.5(17) . . ?
C050 N04R C06D 123.6(17) . . ?
C05X N04R C06D 128.4(19) . . ?
C050 N04S C05F 106.5(17) . . ?
C050 N04S C06K 122.9(17) . . ?
C05F N04S C06K 129.5(18) . . ?
C04Y N04T C055 105.5(16) . . ?
C04Y N04T C05P 129.2(16) . . ?
C055 N04T C05P 125.1(15) . . ?
N04H C04U N04O 110.2(13) . . ?
N04H C04U H04U 124.9 . . ?
N04O C04U H04U 124.9 . . ?
N04H C04W H04W 126.0 . . ?
C04X C04W N04H 108.0(14) . . ?
C04X C04W H04W 126.0 . . ?
N04O C04X H04X 126.8 . . ?
C04W C04X N04O 106.4(14) . . ?
C04W C04X H04X 126.8 . . ?
N04Q C04Y H04Y 124.4 . . ?
N04T C04Y N04Q 111.3(15) . . ?
N04T C04Y H04Y 124.4 . . ?
C054 C04Z H04Z 125.6 . . ?
C054 C04Z N059 109(2) . . ?
N059 C04Z H04Z 125.6 . . ?
N04R C050 N04S 110.4(17) . . ?
N04R C050 H050 124.8 . . ?
N04S C050 H050 124.8 . . ?
N04H C051 H05A 109.5 . . ?
N04H C051 H05B 109.5 . . ?
N04H C051 C058 110.5(11) . . ?
H05A C051 H05B 108.1 . . ?
C058 C051 H05A 109.5 . . ?
C058 C051 H05B 109.5 . . ?
C054 N052 C06L 123(2) . . ?
C05H N052 C054 109(2) . . ?
C05H N052 C06L 127(2) . . ?
C05U N053 C06B 125(3) . . ?
C05U N053 C074 106(3) . . ?
C074 N053 C06B 129(3) . . ?
C04Z C054 N052 105(2) . . ?
C04Z C054 H054 127.3 . . ?
N052 C054 H054 127.3 . . ?
N04T C055 H055 125.5 . . ?
C057 C055 N04T 109.0(15) . . ?
C057 C055 H055 125.5 . . ?
C05R N056 C05V 122(2) . . ?
C06F N056 C05R 98(3) . . ?
C06F N056 C05V 140(3) . . ?
N04Q C057 C055 105.9(17) . . ?
N04Q C057 H057 127.0 . . ?
C055 C057 H057 127.0 . . ?
C051 C058 H05C 109.5 . . ?
C051 C058 H05D 109.5 . . ?
C051 C058 H05E 109.5 . . ?
H05C C058 H05D 109.5 . . ?
H05C C058 H05E 109.5 . . ?
H05D C058 H05E 109.5 . . ?
C04Z N059 C17 124(2) . . ?
C05H N059 C04Z 103.5(18) . . ?
C05H N059 C17 132(2) . . ?
C05U N05C C05Y 103(2) . . ?
C05U N05C C078 127(3) . . ?
C05Y N05C C078 130(3) . . ?
C05K N05D C061 108(2) . . ?
C05K N05D C13 120(3) . . ?
C061 N05D C13 132(3) . . ?
C05T N05E C06Q 107(2) . . ?
C05T N05E C26 123(2) . . ?
C26 N05E C06Q 130(2) . . ?
N04S C05F H05F 126.3 . . ?
C05X C05F N04S 107(2) . . ?
C05X C05F H05F 126.3 . . ?
C05T N05G C06T 121(2) . . ?
C064 N05G C05T 110(2) . . ?
C064 N05G C06T 128(3) . . ?
N052 C05H N059 111(2) . . ?
N052 C05H H05O 124.5 . . ?
N059 C05H H05O 124.5 . . ?
N04Q C05I H05J 109.5 . . ?
N04Q C05I H05K 109.5 . . ?
N04Q C05I H05L 109.5 . . ?
H05J C05I H05K 109.5 . . ?
H05J C05I H05L 109.5 . . ?
H05K C05I H05L 109.5 . . ?
N04O C05J H05G 109.5 . . ?
N04O C05J H05H 109.5 . . ?
N04O C05J H05I 109.5 . . ?
H05G C05J H05H 109.5 . . ?
H05G C05J H05I 109.5 . . ?
H05H C05J H05I 109.5 . . ?
N05D C05K H05V 126.8 . . ?
N05D C05K C05Z 106(3) . . ?
C05Z C05K H05V 126.8 . . ?
N065 C05N H05P 126.6 . . ?
C06F C05N H05P 126.6 . . ?
C06F C05N N065 107(3) . . ?
N04T C05P H05M 109.0 . . ?
N04T C05P H05N 109.0 . . ?
N04T C05P C060 112.8(17) . . ?
H05M C05P H05N 107.8 . . ?
C060 C05P H05M 109.0 . . ?
C060 C05P H05N 109.0 . . ?
C05Z N05Q C072 127(3) . . ?
C061 N05Q C05Z 103(2) . . ?
C061 N05Q C072 130(2) . . ?
N056 C05R H05R 126.2 . . ?
N065 C05R N056 108(2) . . ?
N065 C05R H05R 126.2 . . ?
N05E C05T H05W 126.9 . . ?
N05G C05T N05E 106(2) . . ?
N05G C05T H05W 126.9 . . ?
N053 C05U N05C 112(3) . . ?
N053 C05U H05U 124.0 . . ?
N05C C05U H05U 124.0 . . ?
N056 C05V H05Q 109.5 . . ?
N056 C05V H05S 109.5 . . ?
N056 C05V H05T 109.5 . . ?
H05Q C05V H05S 109.5 . . ?
H05Q C05V H05T 109.5 . . ?
H05S C05V H05T 109.5 . . ?
N04R C05X H05X 125.9 . . ?
C05F C05X N04R 108(2) . . ?
C05F C05X H05X 125.9 . . ?
N05C C05Y H05Y 125.9 . . ?
C074 C05Y N05C 108(3) . . ?
C074 C05Y H05Y 125.9 . . ?
C05K C05Z H05Z 125.8 . . ?
N05Q C05Z C05K 108(3) . . ?
N05Q C05Z H05Z 125.8 . . ?
C05P C060 H06H 109.5 . . ?
C05P C060 H06I 109.5 . . ?
C05P C060 H06J 109.5 . . ?
H06H C060 H06I 109.5 . . ?
H06H C060 H06J 109.5 . . ?
H06I C060 H06J 109.5 . . ?
N05D C061 H061 123.2 . . ?
N05Q C061 N05D 114(2) . . ?
N05Q C061 H061 123.2 . . ?
N05G C064 H064 123.4 . . ?
C06Q C064 N05G 113(3) . . ?
C06Q C064 H064 123.4 . . ?
C05N N065 C077 133(3) . . ?
C05R N065 C05N 111(3) . . ?
C05R N065 C077 115(3) . . ?
N053 C06B H06N 109.6 . . ?
N053 C06B H06O 107.9 . . ?
N053 C06B H06P 110.9 . . ?
H06N C06B H06O 109.5 . . ?
H06N C06B H06P 109.5 . . ?
H06O C06B H06P 109.5 . . ?
N04R C06D H06A 109.0 . . ?
N04R C06D H06B 109.0 . . ?
N04R C06D H06C 107.0 . . ?
N04R C06D H06D 107.0 . . ?
N04R C06D C07I 113.0(19) . . ?
N04R C06D C07J 121(3) . . ?
H06A C06D H06B 107.8 . . ?
H06C C06D H06D 106.7 . . ?
C07I C06D H06A 109.0 . . ?
C07I C06D H06B 109.0 . . ?
C07J C06D H06C 107.0 . . ?
C07J C06D H06D 107.0 . . ?
N056 C06F H06T 121.9 . . ?
C05N C06F N056 116(3) . . ?
C05N C06F H06T 121.9 . . ?
N04S C06K H06E 109.5 . . ?
N04S C06K H06F 109.5 . . ?
N04S C06K H06G 109.5 . . ?
H06E C06K H06F 109.5 . . ?
H06E C06K H06G 109.5 . . ?
H06F C06K H06G 109.5 . . ?
N052 C06L H06K 109.6 . . ?
N052 C06L H06L 111.9 . . ?
N052 C06L H06M 106.9 . . ?
H06K C06L H06L 109.4 . . ?
H06K C06L H06M 109.5 . . ?
H06L C06L H06M 109.5 . . ?
N05E C06Q H06U 128.2 . . ?
C064 C06Q N05E 104(3) . . ?
C064 C06Q H06U 128.2 . . ?
N05G C06T H06V 107.4 . . ?
N05G C06T H06W 110.8 . . ?
N05G C06T H06X 110.2 . . ?
H06V C06T H06W 109.5 . . ?
H06V C06T H06X 109.5 . . ?
H06W C06T H06X 109.4 . . ?
H06Y C06X H 109.5 . . ?
H06Y C06X HA 109.5 . . ?
H C06X HA 109.5 . . ?
C26 C06X H06Y 109.5 . . ?
C26 C06X H 109.5 . . ?
C26 C06X HA 109.5 . . ?
H06Q C06Z H06R 109.5 . . ?
H06Q C06Z H06S 109.5 . . ?
H06R C06Z H06S 109.5 . . ?
C078 C06Z H06Q 109.5 . . ?
C078 C06Z H06R 109.5 . . ?
C078 C06Z H06S 109.5 . . ?
N05Q C072 H07N 109.5 . . ?
N05Q C072 H07O 109.5 . . ?
N05Q C072 H07P 109.5 . . ?
H07N C072 H07O 109.5 . . ?
H07N C072 H07P 109.5 . . ?
H07O C072 H07P 109.5 . . ?
N053 C074 H074 124.7 . . ?
C05Y C074 N053 111(3) . . ?
C05Y C074 H074 124.7 . . ?
N065 C077 H07I 110.0 . . ?
N065 C077 H07J 110.0 . . ?
N065 C077 C07E 108(3) . . ?
H07I C077 H07J 108.4 . . ?
C07E C077 H07I 110.0 . . ?
C07E C077 H07J 110.0 . . ?
N05C C078 C06Z 91(2) . . ?
N05C C078 H07G 113.4 . . ?
N05C C078 H07H 113.4 . . ?
C06Z C078 H07G 113.4 . . ?
C06Z C078 H07H 113.4 . . ?
H07G C078 H07H 110.7 . . ?
C077 C07E H07K 109.6 . . ?
C077 C07E H07L 108.9 . . ?
C077 C07E H07M 110.1 . . ?
H07K C07E H07L 109.4 . . ?
H07K C07E H07M 109.5 . . ?
H07L C07E H07M 109.4 . . ?
C06D C07I H07A 110.9 . . ?
C06D C07I H07B 114.0 . . ?
C06D C07I H07C 103.3 . . ?
H07A C07I H07B 109.5 . . ?
H07A C07I H07C 109.5 . . ?
H07B C07I H07C 109.5 . . ?
N05E C26 C06X 109(2) . . ?
N05E C26 H26A 109.8 . . ?
N05E C26 H26B 109.8 . . ?
C06X C26 H26A 109.8 . . ?
C06X C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
S1AB O3B Ti01 146(2) . . ?
H1AA C1AA H1AB 109.4 . . ?
H1AA C1AA H1AC 109.4 . . ?
H1AB C1AA H1AC 109.5 . . ?
C17 C1AA H1AA 105.6 . . ?
C17 C1AA H1AB 111.9 . . ?
C17 C1AA H1AC 111.0 . . ?
N059 C17 C1AA 111.6(18) . . ?
N059 C17 H17A 109.3 . . ?
N059 C17 H17B 109.3 . . ?
C1AA C17 H17A 109.3 . . ?
C1AA C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
N05D C13 H13A 108.0 . . ?
N05D C13 H13B 108.0 . . ?
N05D C13 C33 117(3) . . ?
H13A C13 H13B 107.3 . . ?
C33 C13 H13A 108.0 . . ?
C33 C13 H13B 108.0 . . ?
C13 C33 H33A 104.9 . . ?
C13 C33 H33B 112.3 . . ?
C13 C33 H33C 111.2 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.4 . . ?
H33B C33 H33C 109.5 . . ?
C06D C07J H07D 112.5 . . ?
C06D C07J H07E 103.2 . . ?
C06D C07J H07F 112.7 . . ?
H07D C07J H07E 109.5 . . ?
H07D C07J H07F 109.4 . . ?
H07E C07J H07F 109.4 . . ?
O01X P18A O029 110.0(8) . . ?
O02E P18A O01X 113.4(8) . . ?
O02E P18A O029 111.6(7) . . ?
C5 N1 C10 130(3) . . ?
C5 N1 C14 123(3) . . ?
C14 N1 C10 105(2) . . ?
N1 C5 H5A 110.2 . . ?
N1 C5 H5B 108.8 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.4 . . ?
H5B C5 H5C 109.5 . . ?
C14 N8 C0AA 113(3) . . ?
C14 N8 C2AA 126(3) . . ?
C2AA N8 C0AA 120(2) . . ?
N1 C10 H10 125.8 . . ?
N1 C10 C0AA 108(3) . . ?
C0AA C10 H10 125.8 . . ?
N8 C0AA C10 100(3) . . ?
N8 C0AA H0AA 130.0 . . ?
C10 C0AA H0AA 130.0 . . ?
N1 C14 H14 123.5 . . ?
N8 C14 N1 113(3) . . ?
N8 C14 H14 123.5 . . ?
N8 C2AA H2AA 105.7 . . ?
N8 C2AA H2AB 105.7 . . ?
N8 C2AA C3AA 127(3) . . ?
H2AA C2AA H2AB 106.1 . . ?
C3AA C2AA H2AA 105.7 . . ?
C3AA C2AA H2AB 105.7 . . ?
C2AA C3AA H3AA 109.5 . . ?
C2AA C3AA H3AB 109.5 . . ?
C2AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
O03J S1AA O2 109.8(5) . . ?
O03J S1AA O3A 105.2(11) . . ?
O03J S1AA O1 114.1(6) . . ?
O3A S1AA O2 107.1(12) . . ?
O1 S1AA O2 111.9(6) . . ?
O1 S1AA O3A 108.3(10) . . ?
S1AA O1 Ti01 168.0(8) . . ?

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 O029 P18A O01X -122.5(14) . . . . ?
Ti01 O029 P18A O02E 110.8(15) . . . . ?
Ti03 O01X P18A O029 44.5(11) . . . . ?
Ti03 O01X P18A O02E 170.2(6) . . . . ?
Ti04 O02E P18A O01X -157.2(7) . . . . ?
Ti04 O02E P18A O029 -32.3(12) . . . . ?
Ti05 Ti09 O035 Ti0J 78.1(15) . . . . ?
Ti07 Ti0B O02A Ti0I 71.5(14) . . . . ?
Ti08 Ti0B O02A Ti0I -76.1(14) . . . . ?
Ti09 Ti05 O01C Ti0A 132.9(8) . . . . ?
Ti09 Ti05 O01M Ti08 -93.9(6) . . . . ?
Ti09 Ti0A O01C Ti05 -133.2(8) . . . . ?
Ti09 Ti0A O01Y Ti02 88.5(7) . . . . ?
Ti0A Ti09 O035 Ti0J -70.5(16) . . . . ?
Ti0B Ti07 O01K Ti08 136.4(8) . . . . ?
Ti0B Ti07 O01L Ti06 -87.4(6) . . . . ?
Ti0B Ti08 O01K Ti07 -136.3(8) . . . . ?
Ti0B Ti08 O01M Ti05 94.1(6) . . . . ?
Ti0I Ti0K O03Y Ti0M 97.4(5) . . . . ?
Ti0J Ti0M O03Y Ti0K -97.4(4) . . . . ?
Ti0K Ti0I O02A Ti0B 178.6(12) . . . . ?
Ti0K Ti0I O03O Ti0G 159.5(8) . . . . ?
Ti0M Ti0J O033 Ti0H -160.5(8) . . . . ?
Ti0M Ti0J O035 Ti09 178.2(13) . . . . ?
S0Z Ti04 O032 Ti02 72.1(9) . . . . ?
S17 Ti03 O026 Ti06 -72.1(9) . . . . ?
O01B Ti06 O01L Ti07 -43.1(7) . . . . ?
O01B S0R O01V Ti0D -53.8(7) . . . . ?
O01B S0R O02G Ti07 55.2(7) . . . . ?
O01C Ti05 O01M Ti08 -135.6(6) . . . . ?
O01C Ti0A O01Y Ti02 130.1(7) . . . . ?
O01D Ti01 O01I Ti02 -18(2) . . . . ?
O01D Ti01 O01T Ti06 17.9(8) . . . . ?
O01D Ti01 O029 P18 -155(3) . . . . ?
O01D Ti01 O029 P18A 42.5(15) . . . . ?
O01D S0N O01Z Ti03 105.1(6) . . . . ?
O01D S0N O02V Ti06 -57.3(6) . . . . ?
O01E Ti02 O01I Ti01 108.3(8) . . . . ?
O01E Ti02 O01Y Ti0A -40.4(7) . . . . ?
O01E Ti0F O01G Ti09 -104.9(4) . . . . ?
O01E Ti0F O01G Ti0A 54.8(5) . . . . ?
O01E Ti0F O02Q Ti0H -116.7(7) . . . . ?
O01F Ti07 O01K Ti08 142.0(7) . . . . ?
O01F Ti07 O01K Ti0B 5.6(3) . . . . ?
O01F Ti07 O01L Ti06 -48.6(7) . . . . ?
O01F Ti0B O02A Ti0I 80.3(13) . . . . ?
O01F Ti0D O022 Ti0G -149.6(7) . . . . ?
O01G Ti09 O035 Ti0J -79.2(14) . . . . ?
O01G Ti0A O01C Ti05 -139.6(7) . . . . ?
O01G Ti0A O01C Ti09 -6.4(3) . . . . ?
O01G Ti0A O01Y Ti02 49.6(7) . . . . ?
O01G Ti0F O02Q Ti0H 150.1(7) . . . . ?
O01H Ti04 O032 Ti02 171.0(8) 2_666 . . . ?
O01H P0W O01Q Ti08 166.9(5) . . . . ?
O01H P0W O01W Ti07 -168.6(5) . . . . ?
O01I Ti01 O01T Ti06 -161.8(7) . . . . ?
O01I Ti01 O029 P18 35(3) . . . . ?
O01I Ti01 O029 P18A -127.0(15) . . . . ?
O01I Ti02 O01Y Ti0A -134.7(7) . . . . ?
O01J Ti09 O035 Ti0J -170.0(14) . . . . ?
O01J P0Q O01S Ti0B 79.2(10) . . . . ?
O01J P0Q O027 Ti0C 117.5(9) . . . . ?
O01K Ti07 O01L Ti06 -128.3(6) . . . . ?
O01K Ti08 O01M Ti05 135.6(6) . . . . ?
O01L Ti06 O01T Ti01 159.6(7) . . . . ?
O01L Ti07 O01K Ti08 -126.3(6) . . . . ?
O01L Ti07 O01K Ti0B 97.3(3) . . . . ?
O01M Ti05 O01C Ti09 99.2(3) . . . . ?
O01M Ti05 O01C Ti0A -127.8(6) . . . . ?
O01M Ti08 O01K Ti07 126.2(6) . . . . ?
O01M Ti08 O01K Ti0B -97.5(3) . . . . ?
O01N Ti03 O026 Ti06 -169.2(8) 2_666 . . . ?
O01N P0O O01O Ti05 -163.3(5) . . . . ?
O01N P0O O01R Ti0A 168.3(5) . . . . ?
O01O Ti05 O01C Ti09 -165.0(3) . . . . ?
O01O Ti05 O01C Ti0A -32.1(6) . . . . ?
O01O Ti05 O01M Ti08 131.1(6) . . . . ?
O01O P0O O01N Ti03 -59.2(7) . . . 2_666 ?
O01O P0O O01R Ti0A 44.2(7) . . . . ?
O01P Ti08 O01K Ti07 -146.7(7) . . . . ?
O01P Ti08 O01K Ti0B -10.4(3) . . . . ?
O01P Ti08 O01M Ti05 57.3(7) . . . . ?
O01P Ti0B O02A Ti0I -89.3(13) . . . . ?
O01P Ti0E O02S Ti0L 132.3(8) . . . . ?
O01Q Ti08 O01K Ti07 30.3(7) . . . . ?
O01Q Ti08 O01K Ti0B 166.6(3) . . . . ?
O01Q Ti08 O01M Ti05 -131.8(6) . . . . ?
O01Q P0W O01H Ti04 67.5(8) . . . 2_666 ?
O01Q P0W O01W Ti07 -44.3(7) . . . . ?
O01R Ti0A O01C Ti05 32.5(6) . . . . ?
O01R Ti0A O01C Ti09 165.8(3) . . . . ?
O01R Ti0A O01Y Ti02 -138.5(7) . . . . ?
O01R P0O O01N Ti03 177.8(6) . . . 2_666 ?
O01R P0O O01O Ti05 -42.5(7) . . . . ?
O01S Ti0B O02A Ti0I 171.8(13) . . . . ?
O01S P0Q O01J Ti09 -82.4(11) . . . . ?
O01S P0Q O027 Ti0C -119.0(9) . . . . ?
O01T Ti01 O01I Ti02 159.9(7) . . . . ?
O01T Ti01 O029 P18 -66(3) . . . . ?
O01T Ti01 O029 P18A 131.1(15) . . . . ?
O01T Ti06 O01L Ti07 133.1(7) . . . . ?
O01U Ti0F O01G Ti09 166.7(4) . . . . ?
O01U Ti0F O01G Ti0A -33.6(5) . . . . ?
O01U Ti0F O02Q Ti0H -5(2) . . . . ?
O01U S0T O025 Ti02 -62.0(6) . . . . ?
O01U S0T O028 Ti0A 61.5(6) . . . . ?
O01V Ti0D O022 Ti0G 1.4(19) . . . . ?
O01V S0R O01B Ti06 61.2(7) . . . . ?
O01V S0R O02G Ti07 -62.7(7) . . . . ?
O01W Ti07 O01K Ti08 -29.7(7) . . . . ?
O01W Ti07 O01K Ti0B -166.0(3) . . . . ?
O01W Ti07 O01L Ti06 139.3(7) . . . . ?
O01W P0W O01H Ti04 -168.8(7) . . . 2_666 ?
O01W P0W O01Q Ti08 45.8(7) . . . . ?
O01X Ti03 O026 Ti06 99.9(8) . . . . ?
O01X P18 O029 Ti01 129(2) . . . . ?
O01X P18 O02E Ti04 176.8(5) . . . . ?
O01Y Ti02 O01I Ti01 -157.9(8) . . . . ?
O01Y Ti0A O01C Ti05 129.4(6) . . . . ?
O01Y Ti0A O01C Ti09 -97.3(3) . . . . ?
O01Z Ti03 O026 Ti06 12.6(8) . . . . ?
O01Z S0N O01D Ti01 -68.1(7) . . . . ?
O01Z S0N O02V Ti06 60.7(6) . . . . ?
O020 Ti0A O01C Ti05 -53.1(6) . . . . ?
O020 Ti0A O01C Ti09 80.2(3) . . . . ?
O020 S0S O021 Ti05 -65.0(6) . . . . ?
O020 S0S O02C Ti09 58.6(7) . . . . ?
O021 Ti05 O01C Ti09 -78.9(3) . . . . ?
O021 Ti05 O01C Ti0A 54.1(6) . . . . ?
O021 S0S O020 Ti0A 66.8(6) . . . . ?
O021 S0S O02C Ti09 -58.0(7) . . . . ?
O022 Ti0G O038 Ti0C -60.1(11) . . . . ?
O023 Ti05 O01C Ti09 -51.1(13) . . . . ?
O023 Ti05 O01C Ti0A 81.8(14) . . . . ?
O023 Ti05 O01M Ti08 37.3(7) . . . . ?
O023 S0V O02P Ti08 -56.7(7) . . . . ?
O023 S0V O02X Ti0E 56.2(8) . . . . ?
O024 Ti04 O032 Ti02 -13.4(8) . . . . ?
O024 S0P O02H Ti02 -61.9(7) . . . . ?
O024 S0P O02M Ti01 72.4(8) . . . . ?
O025 Ti02 O01Y Ti0A 42.1(7) . . . . ?
O025 S0T O01U Ti0F 53.3(7) . . . . ?
O025 S0T O028 Ti0A -56.3(7) . . . . ?
O026 Ti06 O01L Ti07 -128.7(7) . . . . ?
O026 Ti06 O01T Ti01 62.0(8) . . . . ?
O027 Ti0C O038 Ti0G 33.1(11) . . . . ?
O027 Ti0C O03A Ti0H -27.3(13) . . . . ?
O027 P0Q O01J Ti09 42.4(12) . . . . ?
O027 P0Q O01S Ti0B -45.7(11) . . . . ?
O028 Ti0A O01C Ti05 -65.3(16) . . . . ?
O028 Ti0A O01C Ti09 68.0(14) . . . . ?
O028 Ti0A O01Y Ti02 -46.6(7) . . . . ?
O028 S0T O01U Ti0F -63.6(7) . . . . ?
O028 S0T O025 Ti02 53.0(6) . . . . ?
O029 Ti01 O01I Ti02 68.8(8) . . . . ?
O029 Ti01 O01T Ti06 -68.9(8) . . . . ?
O029 P18 O01X Ti03 -38.2(8) . . . . ?
O029 P18 O02E Ti04 51.7(7) . . . . ?
O02A Ti0I O03O Ti0G 47.5(6) . . . . ?
O02A Ti0I O03O Ti0K -112.0(4) . . . . ?
O02B Ti06 O01L Ti07 39.0(7) . . . . ?
O02B Ti06 O01T Ti01 -107.5(8) . . . . ?
O02B Ti0D O022 Ti0G 116.9(7) . . . . ?
O02C Ti09 O035 Ti0J 3.3(14) . . . . ?
O02C S0S O020 Ti0A -48.7(6) . . . . ?
O02C S0S O021 Ti05 50.7(6) . . . . ?
O02D Ti08 O01K Ti07 -55.9(6) . . . . ?
O02D Ti08 O01K Ti0B 80.4(3) . . . . ?
O02D Ti08 O01M Ti05 -33(2) . . . . ?
O02D S0U O02F Ti0B 59.3(7) . . . . ?
O02D S0U O02N Ti07 -66.7(6) . . . . ?
O02E Ti04 O032 Ti02 -100.9(8) . . . . ?
O02E P18 O01X Ti03 -164.0(6) . . . . ?
O02E P18 O029 Ti01 -106(3) . . . . ?
O02F Ti0B O02A Ti0I -3.2(13) . . . . ?
O02F S0U O02D Ti08 -50.9(7) . . . . ?
O02F S0U O02N Ti07 50.1(6) . . . . ?
O02G Ti07 O01K Ti08 74.4(14) . . . . ?
O02G Ti07 O01K Ti0B -62.0(13) . . . . ?
O02G Ti07 O01L Ti06 46.8(7) . . . . ?
O02G S0R O01B Ti06 -54.3(7) . . . . ?
O02G S0R O01V Ti0D 62.4(7) . . . . ?
O02H Ti02 O01I Ti01 25.1(8) . . . . ?
O02H S0P O024 Ti04 21.7(8) . . . . ?
O02H S0P O02M Ti01 -45.7(8) . . . . ?
O02I S0R O01B Ti06 -174.6(5) . . . . ?
O02I S0R O01V Ti0D -177.7(5) . . . . ?
O02I S0R O02G Ti07 176.3(5) . . . . ?
O02J Ti05 O01C Ti09 11.2(3) . . . . ?
O02J Ti05 O01C Ti0A 144.1(7) . . . . ?
O02J Ti05 O01M Ti08 -57.1(7) . . . . ?
O02J Ti09 O035 Ti0J 90.5(14) . . . . ?
O02J Ti0E O02S Ti0L -133.0(8) . . . . ?
O02K S0N O01D Ti01 172.1(6) . . . . ?
O02K S0N O01Z Ti03 -134.5(6) . . . . ?
O02K S0N O02V Ti06 -179.0(5) . . . . ?
O02L Ti0G O022 Ti0D 13(2) . . . . ?
O02L Ti0G O038 Ti0C 125.2(10) . . . . ?
O02L S0X O03H Ti0K -7.1(11) . . . . ?
O02M Ti01 O01I Ti02 -17.9(8) . . . . ?
O02M Ti01 O01T Ti06 7(2) . . . . ?
O02M Ti01 O029 P18 125(3) . . . . ?
O02M Ti01 O029 P18A -37.9(15) . . . . ?
O02M S0P O024 Ti04 -97.3(7) . . . . ?
O02M S0P O02H Ti02 56.5(6) . . . . ?
O02N Ti07 O01K Ti08 55.0(6) . . . . ?
O02N Ti07 O01K Ti0B -81.4(3) . . . . ?
O02N S0U O02D Ti08 66.4(6) . . . . ?
O02N S0U O02F Ti0B -58.9(6) . . . . ?
O0 S1AB O03J Ti0C -5.8(12) . . . . ?
O0 S1AB O3B Ti01 20(2) . . . . ?
O02P Ti08 O01K Ti07 -77.4(14) . . . . ?
O02P Ti08 O01K Ti0B 59.0(13) . . . . ?
O02P Ti08 O01M Ti05 -38.3(7) . . . . ?
O02P S0V O023 Ti05 54.8(6) . . . . ?
O02P S0V O02X Ti0E -59.1(8) . . . . ?
O02Q Ti0F O01G Ti09 -7.4(5) . . . . ?
O02Q Ti0F O01G Ti0A 152.4(5) . . . . ?
O02Q Ti0H O03A Ti0C 54.4(12) . . . . ?
O02R S0T O01U Ti0F 177.4(6) . . . . ?
O02R S0T O025 Ti02 174.2(5) . . . . ?
O02R S0T O028 Ti0A -178.7(5) . . . . ?
O02S Ti0L O036 Ti0J -45.2(6) . . . . ?
O02S Ti0L O036 Ti0M 119.7(5) . . . . ?
O02T Ti0G O022 Ti0D 40.9(8) . . . . ?
O02T S0Y O02W Ti0D 39.2(8) . . . . ?
O02T S0Y O03X Ti0I -23.3(9) . . . . ?
O02U Ti0D O022 Ti0G 30.9(8) . . . . ?
O02U S15 O03I Ti0G 40.5(8) . . . . ?
O02V Ti06 O01L Ti07 -33(2) . . . . ?
O02V Ti06 O01T Ti01 -22.9(8) . . . . ?
O02V S0N O01D Ti01 50.5(7) . . . . ?
O02V S0N O01Z Ti03 -13.6(7) . . . . ?
O02W Ti0D O022 Ti0G -55.4(8) . . . . ?
O02W S0Y O02T Ti0G -63.4(7) . . . . ?
O02W S0Y O03X Ti0I 95.8(8) . . . . ?
O02X Ti0E O02S Ti0L -1.0(14) . . . . ?
O02X S0V O023 Ti05 -60.0(7) . . . . ?
O02X S0V O02P Ti08 58.3(7) . . . . ?
O02Y Ti0F O01G Ti09 83.2(5) . . . . ?
O02Y Ti0F O01G Ti0A -117.1(5) . . . . ?
O02Y Ti0F O02Q Ti0H 57.4(8) . . . . ?
O02Y S11 O03T Ti0J -96.9(8) . . . . ?
O02Y S11 O03U Ti0H 61.0(9) . . . . ?
O02Z Ti0C O038 Ti0G -146.8(11) . . . . ?
O02Z Ti0C O03A Ti0H 152.6(12) . . . . ?
O030 Ti04 O032 Ti02 56.6(17) . . . . ?
O030 S0Z O03S Ti04 -0.6(5) . . . . ?
O031 S0U O02D Ti08 -171.6(5) . . . . ?
O031 S0U O02F Ti0B 179.7(5) . . . . ?
O031 S0U O02N Ti07 171.5(5) . . . . ?
O032 Ti02 O01I Ti01 -59.6(8) . . . . ?
O032 Ti02 O01Y Ti0A 128.5(7) . . . . ?
O033 Ti0H O02Q Ti0F -124.1(8) . . . . ?
O033 Ti0H O03A Ti0C -42.0(12) . . . . ?
O033 Ti0J O035 Ti09 138.1(14) . . . . ?
O033 Ti0M O03Y Ti0K -87.6(17) . . . . ?
O034 S0X O02L Ti0G 75.6(7) . . . . ?
O034 S0X O03H Ti0K -125.3(9) . . . . ?
O035 Ti0J O033 Ti0H -49.5(7) . . . . ?
O035 Ti0J O033 Ti0M 111.0(4) . . . . ?
O036 Ti0J O033 Ti0H -147.6(6) . . . . ?
O036 Ti0J O033 Ti0M 12.9(3) . . . . ?
O036 Ti0J O035 Ti09 -141.5(14) . . . . ?
O036 Ti0L O02S Ti0E 131.7(8) . . . . ?
O036 Ti0M O03Y Ti0K -87.0(4) . . . . ?
O037 Ti0C O038 Ti0G -53.2(10) . . . . ?
O037 Ti0C O03A Ti0H 58.8(12) . . . . ?
O037 Ti0K O03Y Ti0M -6.7(4) . . . . ?
O037 Ti0M O03Y Ti0K 6.7(4) . . . . ?
O038 Ti0C O03A Ti0H 144.5(10) . . . . ?
O038 Ti0G O022 Ti0D -142.4(7) . . . . ?
O039 S0P O024 Ti04 142.5(7) . . . . ?
O039 S0P O02H Ti02 177.0(5) . . . . ?
O039 S0P O02M Ti01 -166.7(6) . . . . ?
O03A Ti0C O038 Ti0G -138.7(10) . . . . ?
O03A Ti0H O02Q Ti0F 143.9(8) . . . . ?
O03B Ti0K O03Y Ti0M 176.9(4) . . . . ?
O03B S16 O03W Ti0I 33.5(9) . . . . ?
O03C Ti0M O03Y Ti0K 97.2(4) . . . . ?
O03C S14 O03N Ti0H 41.9(8) . . . . ?
O03D Ti0J O035 Ti09 -48.7(14) . . . . ?
O03D S10 O03E Ti0E -71.4(9) . . . . ?
O03D S10 O03V Ti0L 63.4(8) . . . . ?
O03E Ti0E O02S Ti0L -48.9(8) . . . . ?
O03E S10 O03D Ti0J 90.7(8) . . . . ?
O03E S10 O03V Ti0L -56.0(9) . . . . ?
O03F S0S O020 Ti0A -170.7(5) . . . . ?
O03F S0S O021 Ti05 171.9(5) . . . . ?
O03F S0S O02C Ti09 -178.9(6) . . . . ?
O03G S0V O023 Ti05 176.6(6) . . . . ?
O03G S0V O02P Ti08 -178.4(5) . . . . ?
O03G S0V O02X Ti0E 178.5(6) . . . . ?
O03H Ti0K O03Y Ti0M -98.3(4) . . . . ?
O03H S0X O02L Ti0G -40.9(8) . . . . ?
O03I Ti0G O022 Ti0D -45.8(8) . . . . ?
O03I Ti0G O038 Ti0C -150.8(10) . . . . ?
O03I S15 O02U Ti0D -65.2(7) . . . . ?
O03J Ti0C O038 Ti0G 124.0(10) . . . . ?
O03J Ti0C O03A Ti0H -118.2(12) . . . . ?
O03J S1AB O3B Ti01 139.3(18) . . . . ?
O03J S1AA O1 Ti01 -174(4) . . . . ?
O03K Ti0F O02Q Ti0H -31.0(8) . . . . ?
O03K S13 O03Q Ti0H -39.2(8) . . . . ?
O03L S0Y O02T Ti0G 174.7(6) . . . . ?
O03L S0Y O02W Ti0D 162.4(6) . . . . ?
O03L S0Y O03X Ti0I -145.6(7) . . . . ?
O03M Ti0E O02S Ti0L 48.6(8) . . . . ?
O03M S12 O040 Ti0L 55.9(7) . . . . ?
O03M S12 O048 Ti0I -91.8(9) . . . . ?
O03N Ti0H O02Q Ti0F -14(2) . . . . ?
O03N Ti0H O03A Ti0C -130.4(12) . . . . ?
O03N S14 O03C Ti0M 9.8(10) . . . . ?
O03O Ti0G O022 Ti0D 123.5(8) . . . . ?
O03O Ti0G O038 Ti0C 37.1(11) . . . . ?
O03O Ti0I O02A Ti0B -140.8(13) . . . . ?
O03O Ti0K O03Y Ti0M 85(2) . . . . ?
O03P Ti0I O02A Ti0B 138.3(13) . . . . ?
O03P Ti0I O03O Ti0G 146.5(6) . . . . ?
O03P Ti0I O03O Ti0K -13.1(3) . . . . ?
O03P Ti0K O03Y Ti0M 87.1(4) . . . . ?
O03P Ti0L O02S Ti0E -129.7(8) . . . . ?
O03P Ti0L O036 Ti0J -141.6(5) . . . . ?
O03P Ti0L O036 Ti0M 23.2(5) . . . . ?
O03Q Ti0H O02Q Ti0F 44.9(8) . . . . ?
O03Q Ti0H O03A Ti0C 145.6(12) . . . . ?
O03Q S13 O03K Ti0F 63.6(7) . . . . ?
O03R Ti03 O026 Ti06 -75.0(8) . . . . ?
O03R S17 O046 Ti03 1.2(5) . . . . ?
O03S Ti04 O032 Ti02 76.5(8) . . . . ?
O03S S0Z O030 Ti04 0.5(5) . . . . ?
O03T Ti0J O033 Ti0H 42.5(6) . . . . ?
O03T Ti0J O033 Ti0M -157.0(4) . . . . ?
O03T Ti0J O035 Ti09 45.6(14) . . . . ?
O03T S11 O02Y Ti0F 82.5(8) . . . . ?
O03T S11 O03U Ti0H -55.4(8) . . . . ?
O03U Ti0H O02Q Ti0F -41.8(8) . . . . ?
O03U S11 O02Y Ti0F -34.9(9) . . . . ?
O03U S11 O03T Ti0J 22.1(9) . . . . ?
O03V Ti0L O02S Ti0E 42.1(9) . . . . ?
O03V Ti0L O036 Ti0J 47.7(5) . . . . ?
O03V Ti0L O036 Ti0M -147.4(5) . . . . ?
O03V S10 O03D Ti0J -26.7(9) . . . . ?
O03V S10 O03E Ti0E 44.3(10) . . . . ?
O03W Ti0I O02A Ti0B 18(3) . . . . ?
O03W Ti0I O03O Ti0G -127.8(6) . . . . ?
O03W Ti0I O03O Ti0K 72.6(4) . . . . ?
O03W S16 O03B Ti0K -43.8(9) . . . . ?
O03X Ti0I O02A Ti0B -49.0(13) . . . . ?
O03X Ti0I O03O Ti0G -45.1(6) . . . . ?
O03X Ti0I O03O Ti0K 155.4(4) . . . . ?
O03X S0Y O02T Ti0G 54.2(7) . . . . ?
O03X S0Y O02W Ti0D -79.2(7) . . . . ?
O03Z S0X O02L Ti0G -159.6(6) . . . . ?
O03Z S0X O03H Ti0K 112.5(9) . . . . ?
O040 Ti0L O02S Ti0E -40.6(8) . . . . ?
O040 Ti0L O036 Ti0J 91.5(18) . . . . ?
O040 Ti0L O036 Ti0M -103.6(18) . . . . ?
O040 S12 O03M Ti0E -42.3(9) . . . . ?
O040 S12 O048 Ti0I 24.7(10) . . . . ?
O041 S14 O03C Ti0M 127.9(9) . . . . ?
O041 S14 O03N Ti0H -74.3(8) . . . . ?
O042 S11 O02Y Ti0F -158.0(7) . . . . ?
O042 S11 O03T Ti0J 144.6(7) . . . . ?
O042 S11 O03U Ti0H -177.3(7) . . . . ?
O043 S10 O03D Ti0J -146.5(7) . . . . ?
O043 S10 O03E Ti0E 165.8(8) . . . . ?
O043 S10 O03V Ti0L -177.1(7) . . . . ?
O044 S12 O03M Ti0E -163.8(8) . . . . ?
O044 S12 O040 Ti0L 177.8(6) . . . . ?
O044 S12 O048 Ti0I 145.0(8) . . . . ?
O045 Ti0J O033 Ti0H 128.3(6) . . . . ?
O045 Ti0J O033 Ti0M -71.2(4) . . . . ?
O045 Ti0J O035 Ti09 -30(3) . . . . ?
O045 S19 O04F Ti0M 45.6(11) . . . . ?
O046 Ti03 O026 Ti06 -55(2) . . . . ?
O046 S17 O03R Ti03 -1.4(6) . . . . ?
O047 S13 O03K Ti0F -54.2(9) . . . . ?
O047 S13 O03Q Ti0H 78.1(8) . . . . ?
O048 Ti0I O02A Ti0B 45.3(13) . . . . ?
O048 S12 O03M Ti0E 73.4(9) . . . . ?
O048 S12 O040 Ti0L -62.0(8) . . . . ?
O049 Ti0L O02S Ti0E 1(3) . . . . ?
O049 Ti0L O036 Ti0J 126.5(5) . . . . ?
O049 Ti0L O036 Ti0M -68.6(5) . . . . ?
O04A S0Z O030 Ti04 115.7(6) . . . . ?
O04A S0Z O03S Ti04 -119.0(5) . . . . ?
O04B S16 O03B Ti0K 75.2(8) . . . . ?
O04B S16 O03W Ti0I -84.6(8) . . . . ?
O04C S19 O045 Ti0J 85.2(9) . . . . ?
O04C S19 O04F Ti0M -74.2(10) . . . . ?
O04D S16 O03B Ti0K -161.5(7) . . . . ?
O04D S16 O03W Ti0I 151.5(7) . . . . ?
O04E S0Z O030 Ti04 -115.3(5) . . . . ?
O04E S0Z O03S Ti04 116.3(6) . . . . ?
O04F Ti0M O03Y Ti0K -177.1(5) . . . . ?
O04F S19 O045 Ti0J -33.6(11) . . . . ?
O04G S13 O03K Ti0F -178.4(7) . . . . ?
O04G S13 O03Q Ti0H -158.1(7) . . . . ?
N04H C04W C04X N04O 0(2) . . . . ?
O04I S19 O045 Ti0J -151.8(9) . . . . ?
O04I S19 O04F Ti0M 164.2(9) . . . . ?
O04J S15 O02U Ti0D 175.0(7) . . . . ?
O04J S15 O03I Ti0G 161.4(8) . . . . ?
O04K S14 O03C Ti0M -109.7(9) . . . . ?
O04K S14 O03N Ti0H 161.1(7) . . . . ?
O04L S15 O02U Ti0D 50.2(8) . . . . ?
O04L S15 O03I Ti0G -75.5(9) . . . . ?
O04M S17 O03R Ti03 115.6(6) . . . . ?
O04M S17 O046 Ti03 -114.8(6) . . . . ?
O04N S17 O03R Ti03 -119.4(6) . . . . ?
O04N S17 O046 Ti03 117.1(6) . . . . ?
N04S C05F C05X N04R 2(3) . . . . ?
N04T C055 C057 N04Q -1(2) . . . . ?
C04U N04H C04W C04X 0(2) . . . . ?
C04U N04H C051 C058 133.6(16) . . . . ?
C04U N04O C04X C04W 0(2) . . . . ?
C04W N04H C04U N04O 0.0(18) . . . . ?
C04W N04H C051 C058 -47(2) . . . . ?
C04X N04O C04U N04H -0.1(19) . . . . ?
C04Y N04Q C057 C055 -1(2) . . . . ?
C04Y N04T C055 C057 2(2) . . . . ?
C04Y N04T C05P C060 -67(3) . . . . ?
C04Z N059 C05H N052 14(3) . . . . ?
C04Z N059 C17 C1AA -151(2) . . . . ?
C050 N04R C05X C05F -1(3) . . . . ?
C050 N04R C06D C07I -128(2) . . . . ?
C050 N04R C06D C07J 115(4) . . . . ?
C050 N04S C05F C05X -3(3) . . . . ?
C051 N04H C04U N04O 179.6(13) . . . . ?
C051 N04H C04W C04X -179.5(15) . . . . ?
C054 C04Z N059 C05H -14(3) . . . . ?
C054 C04Z N059 C17 168(2) . . . . ?
C054 N052 C05H N059 -10(3) . . . . ?
C055 N04T C04Y N04Q -2(2) . . . . ?
C055 N04T C05P C060 118(2) . . . . ?
N056 C05R N065 C05N -3(3) . . . . ?
N056 C05R N065 C077 171(2) . . . . ?
C057 N04Q C04Y N04T 2(2) . . . . ?
N059 C04Z C054 N052 8(2) . . . . ?
N05C C05Y C074 N053 0(4) . . . . ?
N05D C05K C05Z N05Q -5(4) . . . . ?
C05F N04S C050 N04R 2(2) . . . . ?
N05G C064 C06Q N05E -3(5) . . . . ?
C05H N052 C054 C04Z 0(3) . . . . ?
C05H N059 C17 C1AA 32(4) . . . . ?
C05I N04Q C04Y N04T -179.4(19) . . . . ?
C05I N04Q C057 C055 -179.4(19) . . . . ?
C05J N04O C04U N04H -177.6(17) . . . . ?
C05J N04O C04X C04W 177.8(17) . . . . ?
C05K N05D C061 N05Q 4(4) . . . . ?
C05K N05D C13 C33 88(4) . . . . ?
C05N N065 C077 C07E -107(4) . . . . ?
C05P N04T C04Y N04Q -178(2) . . . . ?
C05P N04T C055 C057 177.4(19) . . . . ?
C05R N056 C06F C05N 1(3) . . . . ?
C05R N065 C077 C07E 81(4) . . . . ?
C05T N05E C06Q C064 4(4) . . . . ?
C05T N05E C26 C06X 63(4) . . . . ?
C05T N05G C064 C06Q 1(5) . . . . ?
C05U N053 C074 C05Y 0(4) . . . . ?
C05U N05C C05Y C074 -1(4) . . . . ?
C05U N05C C078 C06Z -130(3) . . . . ?
C05V N056 C05R N065 180(2) . . . . ?
C05V N056 C06F C05N -177(3) . . . . ?
C05X N04R C050 N04S -1(2) . . . . ?
C05X N04R C06D C07I 42(4) . . . . ?
C05X N04R C06D C07J -75(5) . . . . ?
C05Y N05C C05U N053 0(4) . . . . ?
C05Y N05C C078 C06Z 49(4) . . . . ?
C05Z N05Q C061 N05D -7(4) . . . . ?
C061 N05D C05K C05Z 1(4) . . . . ?
C061 N05D C13 C33 -91(4) . . . . ?
C061 N05Q C05Z C05K 7(4) . . . . ?
C064 N05G C05T N05E 2(4) . . . . ?
N065 C05N C06F N056 -3(4) . . . . ?
C06B N053 C05U N05C -173(3) . . . . ?
C06B N053 C074 C05Y 172(3) . . . . ?
C06D N04R C050 N04S 171.4(18) . . . . ?
C06D N04R C05X C05F -173(2) . . . . ?
C06F N056 C05R N065 1(3) . . . . ?
C06F C05N N065 C05R 4(4) . . . . ?
C06F C05N N065 C077 -169(3) . . . . ?
C06K N04S C050 N04R -166.5(18) . . . . ?
C06K N04S C05F C05X 165(2) . . . . ?
C06L N052 C054 C04Z -173(2) . . . . ?
C06L N052 C05H N059 163(3) . . . . ?
C06Q N05E C05T N05G -3(4) . . . . ?
C06Q N05E C26 C06X -116(4) . . . . ?
C06T N05G C05T N05E -170(3) . . . . ?
C06T N05G C064 C06Q 172(4) . . . . ?
C072 N05Q C05Z C05K -173(3) . . . . ?
C072 N05Q C061 N05D 173(3) . . . . ?
C074 N053 C05U N05C 0(4) . . . . ?
C078 N05C C05U N053 180(3) . . . . ?
C078 N05C C05Y C074 -180(3) . . . . ?
C26 N05E C05T N05G 177(3) . . . . ?
C26 N05E C06Q C064 -176(3) . . . . ?
O2 S1AB O03J Ti0C 113.8(10) . . . . ?
O2 S1AB O3B Ti01 -101.1(19) . . . . ?
O2 S1AA O1 Ti01 60(4) . . . . ?
O3B Ti01 O01I Ti02 -103.2(13) . . . . ?
O3B Ti01 O01T Ti06 102.4(9) . . . . ?
O3B Ti01 O029 P18A 5(6) . . . . ?
O3B S1AB O03J Ti0C -126.1(11) . . . . ?
C17 N059 C05H N052 -168(3) . . . . ?
C13 N05D C05K C05Z -179(3) . . . . ?
C13 N05D C061 N05Q -176(3) . . . . ?
N1 C10 C0AA N8 -2(3) . . . . ?
C5 N1 C10 C0AA 172(3) . . . . ?
C5 N1 C14 N8 -177(3) . . . . ?
C10 N1 C14 N8 -12(4) . . . . ?
C0AA N8 C14 N1 11(4) . . . . ?
C0AA N8 C2AA C3AA 74(5) . . . . ?
C14 N1 C10 C0AA 8(3) . . . . ?
C14 N8 C0AA C10 -5(4) . . . . ?
C14 N8 C2AA C3AA -89(5) . . . . ?
C2AA N8 C0AA C10 -170(3) . . . . ?
C2AA N8 C14 N1 175(3) . . . . ?
O3A S1AA O1 Ti01 -57(4) . . . . ?
O1 Ti01 O01I Ti02 -104.5(8) . . . . ?
O1 Ti01 O01T Ti06 102.7(8) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 539 electrons were 
found in a volume of 1703Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
3[C6N2H11], 1C6N2H11], 0.5[C6N2H11] per Asymmetric Unit 
which account for 549 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.000 0.000 1029 343 '6 C6N2H11'
2 0.000 1.000 0.500 479 141 '2 C6N2H11'
3 0.228 0.667 0.730 5 2 ' '
4 0.500 0.500 0.500 195 55 '1 C6N2H11'
5 0.771 0.333 0.269 5 2 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT097_kl6-45-2_sq         
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.03 eA-3  
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (Cation guest EMIm disordered).
;
_vrf_PLAT341_kl6-45-2_sq         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04235 Ang.  
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (Cation guest EMIm disordered).
;
# end Validation Reply Form
