# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1902111'
loop_
_audit_author_name
_audit_author_address
'Seb Pike'
;university of cambridge
United Kingdom
;
_audit_update_record             
;
2019-03-09 deposited with the CCDC.	2019-06-06 downloaded from the CCDC.
;

_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'SP_B2_0001 in F d d d'
_chemical_name_systematic        '[TiO(OiPr)(Cy2PO2)]4'
_chemical_melting_point          ?
_refine_special_details          
;

One of the cyclohexyl groups and the symmetry equivalent isopropyl 
groups display disorder and were each modelled over two positions 
and restrained to maintain sensible geometries. 
;

_cell_length_a                   15.2031(9)
_cell_length_b                   21.8563(13)
_cell_length_c                   43.312(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14391.8(9)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d d '
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+5/4
-x+3/4,y+1/2,-z+5/4
x+5/4,-y,z+5/4
-x+5/4,y,-z+5/4
x+5/4,-y+1/2,z+3/4
-x+5/4,y+1/2,-z+3/4
-x+1/4,-y+1/4,z
x+1/4,y+1/4,-z
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+3/4,-y+1/4,z+1/2
x+3/4,y+1/4,-z+1/2
-x+3/4,-y+3/4,z
x+3/4,y+3/4,-z
x,-y+1/4,-z+1/4
-x,y+1/4,z+1/4
x,-y+3/4,-z+3/4
-x,y+3/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+3/4,-z+1/4
-x+1/2,y+3/4,z+1/4

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2191 1.8069 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C60 H116 O16 P4 Ti4 
# Dc =      1.30 Fooo =   6016.01 Mu =     49.73 M =    352.27
# Found Formula = C60 H116.00 O16 P4 Ti4 
# Dc =      1.30 FOOO =   6016.01 Mu =     49.73 M =    352.27

_chemical_formula_sum            'C60 H116.00 O16 P4 Ti4'
_chemical_formula_moiety         'C60 H116.00 O16 P4 Ti4'
_chemical_compound_source        'Uni. of Cambridge, Chem. Dept, lab 301'
_chemical_formula_weight         1409.07


_cell_measurement_reflns_used    22823
_cell_measurement_theta_min      1
_cell_measurement_theta_max      67
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             6016.005
_exptl_absorpt_coefficient_mu    4.973

# Sheldrick geometric approximatio 0.37 0.67 
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.67
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            21757
_reflns_number_total             3192
_diffrn_reflns_av_R_equivalents  0.037

# Number of reflections with Friedels Law is 3192 
# Theoretical number of reflections is about 6385 


_diffrn_reflns_theta_min         4.683
_diffrn_reflns_theta_max         66.793
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        66.793
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       50
_reflns_limit_h_min              0
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              26
_reflns_limit_l_min              0
_reflns_limit_l_max              51

_oxford_diffrn_Wilson_B_factor   4.34
_oxford_diffrn_Wilson_scale      653.39

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.36
_refine_diff_density_max         0.63


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         3178
_refine_ls_number_restraints     324
_refine_ls_number_parameters     274
_oxford_refine_ls_R_factor_ref   0.0661
_refine_ls_wR_factor_ref         0.1872
_refine_ls_goodness_of_fit_ref   0.9833
_refine_ls_shift/su_max          0.0342010
_refine_ls_shift/su_mean         0.0017220


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        3178
_refine_ls_R_factor_all          0.0661
_refine_ls_wR_factor_all         0.1872

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2693
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_gt          0.1661

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.13P)² +35.84P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C13 C 0.0664(3) 0.6789(2) 0.51178(11) 0.0872 1.0000 Uani . . . . . .
C14 C 0.1262(4) 0.7135(3) 0.49013(13) 0.1075 1.0000 Uani . . . . . .
C15 C 0.0762(6) 0.7609(4) 0.47080(16) 0.1406 1.0000 Uani . . . . . .
C16 C 0.0256(7) 0.8034(4) 0.4920(2) 0.1695 1.0000 Uani . . . . . .
C17 C -0.0360(7) 0.7699(5) 0.5132(2) 0.1716 1.0000 Uani . . . . . .
C18 C 0.0119(6) 0.7210(4) 0.53269(15) 0.1346 1.0000 Uani . . . . . .
O1 O 0.06722(14) 0.66919(10) 0.60457(5) 0.0541 1.0000 Uani . . . . . .
O2 O 0.20309(18) 0.75852(12) 0.59694(6) 0.0713 1.0000 Uani D . . . . .
O3 O 0.19095(17) 0.66128(13) 0.55531(6) 0.0684 1.0000 Uani . . . . . .
O4 O 0.32351(17) 0.66461(14) 0.60325(7) 0.0755 1.0000 Uani . . . . . .
P1 P 0.1250 0.6250 0.53621(3) 0.0676 1.0000 Uani S T . . . .
P2 P 0.37722(8) 0.6250 0.6250 0.0709 1.0000 Uani S T . . . .
Ti1 Ti 0.19204(4) 0.67738(3) 0.601016(14) 0.0555 1.0000 Uani . . . . . .
C100 C 0.2247(9) 0.8049(5) 0.5766(2) 0.1064 0.251(8) Uani D . P 1 1 .
C101 C 0.2598(3) 0.80766(19) 0.60073(12) 0.1098 0.749(8) Uani D . P 1 2 .
C121 C 0.2703(6) 0.8222(3) 0.63365(17) 0.1334 0.749(8) Uani D . P 1 2 .
C120 C 0.3089(11) 0.8323(9) 0.5850(6) 0.1251 0.251(8) Uani D . P 1 1 .
C110 C 0.1527(13) 0.8490(7) 0.5741(6) 0.1262 0.251(8) Uani D . P 1 1 .
C111 C 0.2315(6) 0.8594(3) 0.58197(18) 0.1272 0.749(8) Uani D . P 1 2 .
C190 C 0.4385(16) 0.6835(8) 0.6517(5) 0.1582 0.364(11) Uani D . P 2 2 .
C191 C 0.4454(5) 0.6721(4) 0.64703(17) 0.0938 0.636(11) Uani D . P 2 1 .
C240 C 0.4593(19) 0.6610(6) 0.6814(6) 0.1672 0.364(11) Uani D . P 2 2 .
C241 C 0.4914(6) 0.6473(3) 0.6727(2) 0.1139 0.636(11) Uani D . P 2 1 .
C230 C 0.4873(18) 0.7124(9) 0.7043(4) 0.1627 0.364(11) Uani D . P 2 2 .
C231 C 0.5324(8) 0.6968(5) 0.69366(16) 0.1333 0.636(11) Uani D . P 2 1 .
C220 C 0.5143(14) 0.7629(8) 0.6923(5) 0.1567 0.364(11) Uani D . P 2 2 .
C221 C 0.5748(7) 0.7399(5) 0.6800(2) 0.1540 0.636(11) Uani D . P 2 1 .
C210 C 0.4645(17) 0.7871(6) 0.6716(5) 0.1624 0.364(11) Uani D . P 2 2 .
C211 C 0.5374(8) 0.7640(3) 0.6558(2) 0.1473 0.636(11) Uani D . P 2 1 .
C200 C 0.4047(13) 0.7431(8) 0.6534(5) 0.1601 0.364(11) Uani D . P 2 2 .
C201 C 0.4952(5) 0.7189(4) 0.63249(14) 0.1091 0.636(11) Uani D . P 2 1 .
H131 H 0.0225 0.6558 0.4997 0.1060 1.0000 Uiso R . . . . .
H141 H 0.1668 0.7358 0.5031 0.1357 1.0000 Uiso R . . . . .
H142 H 0.1580 0.6861 0.4770 0.1359 1.0000 Uiso R . . . . .
H151 H 0.1173 0.7847 0.4585 0.1725 1.0000 Uiso R . . . . .
H152 H 0.0337 0.7401 0.4576 0.1724 1.0000 Uiso R . . . . .
H161 H 0.0694 0.8255 0.5046 0.2013 1.0000 Uiso R . . . . .
H162 H -0.0069 0.8328 0.4793 0.2013 1.0000 Uiso R . . . . .
H171 H -0.0680 0.7985 0.5269 0.2034 1.0000 Uiso R . . . . .
H172 H -0.0769 0.7480 0.4993 0.2037 1.0000 Uiso R . . . . .
H181 H 0.0524 0.7438 0.5463 0.1613 1.0000 Uiso R . . . . .
H182 H -0.0321 0.6977 0.5449 0.1617 1.0000 Uiso R . . . . .
H1001 H 0.2298 0.7868 0.5560 0.1271 0.251(8) Uiso R . P 1 1 .
H1011 H 0.3174 0.7937 0.5931 0.1325 0.749(8) Uiso R . P 1 2 .
H1211 H 0.3303 0.8333 0.6373 0.1990 0.749(8) Uiso R . P 1 2 .
H1212 H 0.2332 0.8564 0.6387 0.1991 0.749(8) Uiso R . P 1 2 .
H1213 H 0.2547 0.7872 0.6457 0.1990 0.749(8) Uiso R . P 1 2 .
H1101 H 0.1626 0.8737 0.5534 0.1841 0.251(8) Uiso R . P 1 1 .
H1102 H 0.1595 0.8770 0.5941 0.1840 0.251(8) Uiso R . P 1 1 .
H1103 H 0.0919 0.8253 0.5739 0.1839 0.251(8) Uiso R . P 1 1 .
H1113 H 0.2807 0.8882 0.5814 0.1891 0.749(8) Uiso R . P 1 2 .
H1112 H 0.1808 0.8773 0.5927 0.1892 0.749(8) Uiso R . P 1 2 .
H1111 H 0.2159 0.8428 0.5612 0.1888 0.749(8) Uiso R . P 1 2 .
H1901 H 0.4873 0.6941 0.6383 0.1760 0.364(11) Uiso R . P 2 2 .
H2401 H 0.5195 0.6492 0.6766 0.1851 0.364(11) Uiso R . P 2 2 .
H2402 H 0.4266 0.6261 0.6890 0.1852 0.364(11) Uiso R . P 2 2 .
H2411 H 0.4478 0.6250 0.6845 0.1705 0.636(11) Uiso R . P 2 1 .
H2412 H 0.5365 0.6191 0.6647 0.1704 0.636(11) Uiso R . P 2 1 .
H2001 H 0.3560 0.7350 0.6672 0.1798 0.364(11) Uiso R . P 2 2 .
H2002 H 0.3827 0.7591 0.6340 0.1801 0.364(11) Uiso R . P 2 2 .
H2011 H 0.4584 0.7410 0.6182 0.1463 0.636(11) Uiso R . P 2 1 .
H2012 H 0.5416 0.6993 0.6207 0.1464 0.636(11) Uiso R . P 2 1 .
H1201 H 0.3442 0.7993 0.5935 0.1821 0.251(8) Uiso R . P 1 1 .
H1202 H 0.3010 0.8637 0.6004 0.1819 0.251(8) Uiso R . P 1 1 .
H1203 H 0.3374 0.8492 0.5669 0.1820 0.251(8) Uiso R . P 1 1 .
H1911 H 0.4011 0.6970 0.6587 0.1373 0.636(11) Uiso R . P 2 1 .
H2101 H 0.4279 0.8196 0.6800 0.1839 0.364(11) Uiso R . P 2 2 .
H2102 H 0.5033 0.8033 0.6558 0.1841 0.364(11) Uiso R . P 2 2 .
H2201 H 0.5089 0.7910 0.7094 0.1840 0.364(11) Uiso R . P 2 2 .
H2202 H 0.5745 0.7615 0.6854 0.1841 0.364(11) Uiso R . P 2 2 .
H2301 H 0.5284 0.7000 0.7205 0.1911 0.364(11) Uiso R . P 2 2 .
H2302 H 0.4284 0.7162 0.7130 0.1911 0.364(11) Uiso R . P 2 2 .
H2311 H 0.5702 0.6763 0.7089 0.1811 0.636(11) Uiso R . P 2 1 .
H2312 H 0.4845 0.7195 0.7041 0.1811 0.636(11) Uiso R . P 2 1 .
H2211 H 0.5861 0.7722 0.6951 0.1963 0.636(11) Uiso R . P 2 1 .
H2212 H 0.6306 0.7219 0.6728 0.1962 0.636(11) Uiso R . P 2 1 .
H2111 H 0.4897 0.7890 0.6639 0.1862 0.636(11) Uiso R . P 2 1 .
H2112 H 0.5803 0.7885 0.6444 0.1862 0.636(11) Uiso R . P 2 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.044963(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C13 . C14 . 1.509(7) yes
C13 . C18 . 1.534(8) yes
C13 . P1 . 1.817(5) yes
C13 . H131 . 0.989 no
C14 . C15 . 1.534(9) yes
C14 . H141 . 0.966 no
C14 . H142 . 0.957 no
C15 . C16 . 1.516(11) yes
C15 . H151 . 0.971 no
C15 . H152 . 0.976 no
C16 . C17 . 1.500(13) yes
C16 . H161 . 0.987 no
C16 . H162 . 0.980 no
C17 . C18 . 1.545(9) yes
C17 . H171 . 0.990 no
C17 . H172 . 0.988 no
C18 . H181 . 0.986 no
C18 . H182 . 0.993 no
O1 . Ti1 17_565 2.121(2) yes
O1 . Ti1 14_455 1.937(2) yes
O1 . Ti1 . 1.912(2) yes
O2 . Ti1 . 1.790(2) yes
O2 . C100 . 1.383(6) yes
O2 . Ti1 . 1.790(2) yes
O2 . C101 . 1.387(4) yes
O3 . P1 . 1.523(3) yes
O3 . Ti1 . 2.011(3) yes
O4 . P2 . 1.518(3) yes
O4 . Ti1 . 2.021(3) yes
P1 . Ti1 17_565 3.1981(13) yes
P1 . Ti1 . 3.1981(13) yes
P2 . C191 25_566 1.745(6) yes
P2 . Ti1 25_566 3.2118(12) yes
P2 . Ti1 . 3.2118(12) yes
P2 . C191 . 1.745(6) yes
P2 . C190 25_566 1.960(14) yes
P2 . Ti1 25_566 3.2118(12) yes
P2 . Ti1 . 3.2118(12) yes
P2 . C190 . 1.960(14) yes
Ti1 . Ti1 25_566 3.0916(11) yes
Ti1 . Ti1 17_565 3.0654(11) yes
Ti1 . Ti1 14_455 2.9105(12) yes
C100 . C120 . 1.459(7) yes
C100 . C110 . 1.463(7) yes
C100 . H1001 . 0.979 no
C101 . C121 . 1.469(6) yes
C101 . C111 . 1.457(5) yes
C101 . H1011 . 0.984 no
C121 . H1211 . 0.957 no
C121 . H1212 . 0.960 no
C121 . H1213 . 0.957 no
C120 . H1201 . 0.969 no
C120 . H1202 . 0.967 no
C120 . H1203 . 0.967 no
C110 . H1101 . 1.059 no
C110 . H1102 . 1.066 no
C110 . H1103 . 1.060 no
C111 . H1113 . 0.978 no
C111 . H1112 . 0.982 no
C111 . H1111 . 0.999 no
C190 . C240 . 1.410(6) yes
C190 . C200 . 1.402(7) yes
C190 . H1901 . 0.972 no
C191 . C241 . 1.420(6) yes
C191 . C201 . 1.420(6) yes
C191 . H1911 . 1.003 no
C240 . C230 . 1.558(6) yes
C240 . H2401 . 0.972 no
C240 . H2402 . 0.970 no
C241 . C231 . 1.544(6) yes
C241 . H2411 . 0.969 no
C241 . H2412 . 0.985 no
C230 . C220 . 1.287(7) yes
C230 . H2301 . 0.976 no
C230 . H2302 . 0.974 no
C231 . C221 . 1.286(6) yes
C231 . H2311 . 0.983 no
C231 . H2312 . 0.991 no
C220 . C210 . 1.286(6) yes
C220 . H2201 . 0.966 no
C220 . H2202 . 0.963 no
C221 . C211 . 1.307(6) yes
C221 . H2211 . 0.974 no
C221 . H2212 . 0.987 no
C210 . C200 . 1.542(6) yes
C210 . H2101 . 0.972 no
C210 . H2102 . 0.971 no
C211 . C201 . 1.549(6) yes
C211 . H2111 . 0.973 no
C211 . H2112 . 0.975 no
C200 . H2001 . 0.970 no
C200 . H2002 . 0.970 no
C201 . H2011 . 0.966 no
C201 . H2012 . 0.970 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C14 . C13 . C18 . 113.1(5) yes
C14 . C13 . P1 . 113.1(4) yes
C18 . C13 . P1 . 108.1(4) yes
C14 . C13 . H131 . 109.5 no
C18 . C13 . H131 . 104.7 no
P1 . C13 . H131 . 108.0 no
C13 . C14 . C15 . 112.3(5) yes
C13 . C14 . H141 . 106.0 no
C15 . C14 . H141 . 107.0 no
C13 . C14 . H142 . 111.1 no
C15 . C14 . H142 . 110.4 no
H141 . C14 . H142 . 109.8 no
C14 . C15 . C16 . 109.5(6) yes
C14 . C15 . H151 . 109.9 no
C16 . C15 . H151 . 109.4 no
C14 . C15 . H152 . 109.5 no
C16 . C15 . H152 . 107.8 no
H151 . C15 . H152 . 110.8 no
C15 . C16 . C17 . 112.9(8) yes
C15 . C16 . H161 . 107.0 no
C17 . C16 . H161 . 108.8 no
C15 . C16 . H162 . 108.5 no
C17 . C16 . H162 . 110.3 no
H161 . C16 . H162 . 109.2 no
C16 . C17 . C18 . 112.1(7) yes
C16 . C17 . H171 . 111.6 no
C18 . C17 . H171 . 109.7 no
C16 . C17 . H172 . 105.0 no
C18 . C17 . H172 . 107.0 no
H171 . C17 . H172 . 111.2 no
C17 . C18 . C13 . 110.3(5) yes
C17 . C18 . H181 . 105.8 no
C13 . C18 . H181 . 108.5 no
C17 . C18 . H182 . 109.1 no
C13 . C18 . H182 . 111.7 no
H181 . C18 . H182 . 111.3 no
Ti1 17_565 O1 . Ti1 14_455 99.16(10) yes
Ti1 17_565 O1 . Ti1 . 98.81(10) yes
Ti1 14_455 O1 . Ti1 . 98.25(10) yes
Ti1 . O2 . C100 . 144.2(6) yes
Ti1 . O2 . C101 . 144.5(2) yes
P1 . O3 . Ti1 . 129.15(15) yes
P2 . O4 . Ti1 . 129.84(16) yes
C13 . P1 . C13 17_565 108.8(3) yes
C13 . P1 . O3 17_565 109.4(2) yes
C13 17_565 P1 . O3 17_565 107.5(2) yes
C13 . P1 . O3 . 107.5(2) yes
C13 17_565 P1 . O3 . 109.4(2) yes
O3 17_565 P1 . O3 . 114.2(2) yes
C13 . P1 . Ti1 17_565 125.96(16) yes
C13 17_565 P1 . Ti1 17_565 115.78(17) yes
O3 . P1 . Ti1 17_565 85.38(11) yes
C13 . P1 . Ti1 . 115.78(17) yes
C13 17_565 P1 . Ti1 . 125.96(16) yes
O3 17_565 P1 . Ti1 . 85.38(11) yes
Ti1 17_565 P1 . Ti1 . 57.27(3) yes
C191 25_566 P2 . O4 . 108.5(3) yes
C191 25_566 P2 . O4 25_566 108.8(3) yes
O4 . P2 . O4 25_566 114.9(2) yes
C191 25_566 P2 . Ti1 25_566 119.2(3) yes
O4 . P2 . Ti1 25_566 86.13(11) yes
C191 25_566 P2 . Ti1 . 123.7(2) yes
O4 25_566 P2 . Ti1 . 86.13(11) yes
Ti1 25_566 P2 . Ti1 . 57.54(3) yes
C191 25_566 P2 . C191 . 107.1(6) yes
O4 . P2 . C191 . 108.8(3) yes
O4 25_566 P2 . C191 . 108.5(3) yes
Ti1 25_566 P2 . C191 . 123.7(2) yes
Ti1 . P2 . C191 . 119.2(3) yes
C190 25_566 P2 . O4 . 105.1(7) yes
C190 25_566 P2 . O4 25_566 104.5(6) yes
O4 . P2 . O4 25_566 114.9(2) yes
C190 25_566 P2 . Ti1 25_566 112.0(7) yes
C190 25_566 P2 . Ti1 . 117.2(8) yes
O4 25_566 P2 . Ti1 . 86.13(11) yes
Ti1 25_566 P2 . Ti1 . 57.54(3) yes
C190 25_566 P2 . C190 . 123.3(15) yes
O4 . P2 . C190 . 104.5(6) yes
O4 25_566 P2 . C190 . 105.1(7) yes
Ti1 25_566 P2 . C190 . 117.2(8) yes
Ti1 . P2 . C190 . 112.0(7) yes
Ti1 25_566 Ti1 . Ti1 17_565 56.42(2) yes
Ti1 25_566 Ti1 . O1 17_565 38.21(6) yes
Ti1 17_565 Ti1 . O1 17_565 38.06(6) yes
Ti1 25_566 Ti1 . Ti1 14_455 61.34(2) yes
Ti1 17_565 Ti1 . Ti1 14_455 62.24(2) yes
O1 17_565 Ti1 . Ti1 14_455 84.36(6) yes
Ti1 25_566 Ti1 . O4 . 82.27(8) yes
Ti1 17_565 Ti1 . O4 . 123.69(9) yes
O1 17_565 Ti1 . O4 . 85.69(10) yes
Ti1 14_455 Ti1 . O4 . 131.20(9) yes
Ti1 25_566 Ti1 . O3 . 122.14(9) yes
Ti1 17_565 Ti1 . O3 . 82.17(7) yes
O1 17_565 Ti1 . O3 . 84.08(10) yes
Ti1 14_455 Ti1 . O3 . 134.19(8) yes
O4 . Ti1 . O3 . 91.78(12) yes
Ti1 25_566 Ti1 . O1 14_455 42.63(7) yes
Ti1 17_565 Ti1 . O1 14_455 83.26(7) yes
O1 17_565 Ti1 . O1 14_455 80.28(10) yes
Ti1 14_455 Ti1 . O1 14_455 40.56(7) yes
O4 . Ti1 . O1 14_455 90.66(11) yes
Ti1 25_566 Ti1 . O1 . 82.91(7) yes
Ti1 17_565 Ti1 . O1 . 43.14(7) yes
O1 17_565 Ti1 . O1 . 80.51(10) yes
Ti1 14_455 Ti1 . O1 . 41.19(7) yes
O4 . Ti1 . O1 . 164.78(11) yes
Ti1 25_566 Ti1 . P1 . 108.95(3) yes
Ti1 17_565 Ti1 . P1 . 61.363(15) yes
O1 17_565 Ti1 . P1 . 71.72(7) yes
Ti1 14_455 Ti1 . P1 . 113.78(3) yes
O4 . Ti1 . P1 . 107.93(9) yes
Ti1 25_566 Ti1 . P2 . 61.230(14) yes
Ti1 17_565 Ti1 . P2 . 108.46(3) yes
O1 17_565 Ti1 . P2 . 71.34(6) yes
Ti1 14_455 Ti1 . P2 . 112.52(3) yes
O4 . Ti1 . P2 . 21.27(7) yes
Ti1 25_566 Ti1 . O2 . 143.13(9) yes
Ti1 17_565 Ti1 . O2 . 143.35(10) yes
O1 17_565 Ti1 . O2 . 177.82(11) yes
Ti1 14_455 Ti1 . O2 . 97.83(10) yes
O4 . Ti1 . O2 . 92.79(12) yes
O3 . Ti1 . O1 14_455 163.94(11) yes
O3 . Ti1 . O1 . 93.14(10) yes
O1 14_455 Ti1 . O1 . 80.75(10) yes
O1 14_455 Ti1 . P1 . 144.62(7) yes
O1 . Ti1 . P1 . 73.80(7) yes
O3 . Ti1 . P2 . 105.26(8) yes
O1 14_455 Ti1 . P2 . 73.12(7) yes
O1 . Ti1 . P2 . 144.14(7) yes
P1 . Ti1 . P2 . 115.825(19) yes
O3 . Ti1 . O2 . 94.41(12) yes
O1 14_455 Ti1 . O2 . 101.32(11) yes
O1 . Ti1 . O2 . 101.17(12) yes
P1 . Ti1 . O2 . 107.33(9) yes
P2 . Ti1 . O2 . 107.62(9) yes
O2 . C100 . C120 . 110.50(7) yes
O2 . C100 . C110 . 110.52(7) yes
C120 . C100 . C110 . 113.88(7) yes
O2 . C100 . H1001 . 107.7 no
C120 . C100 . H1001 . 108.9 no
C110 . C100 . H1001 . 105.0 no
O2 . C101 . C121 . 110.48(7) yes
O2 . C101 . C111 . 110.52(7) yes
C121 . C101 . C111 . 113.88(7) yes
O2 . C101 . H1011 . 105.8 no
C121 . C101 . H1011 . 107.4 no
C111 . C101 . H1011 . 108.4 no
C101 . C121 . H1211 . 108.6 no
C101 . C121 . H1212 . 109.0 no
H1211 . C121 . H1212 . 109.0 no
C101 . C121 . H1213 . 109.3 no
H1211 . C121 . H1213 . 110.3 no
H1212 . C121 . H1213 . 110.7 no
C100 . C120 . H1201 . 106.0 no
C100 . C120 . H1202 . 110.8 no
H1201 . C120 . H1202 . 109.5 no
C100 . C120 . H1203 . 110.3 no
H1201 . C120 . H1203 . 110.0 no
H1202 . C120 . H1203 . 110.1 no
C100 . C110 . H1101 . 107.0 no
C100 . C110 . H1102 . 104.3 no
H1101 . C110 . H1102 . 112.4 no
C100 . C110 . H1103 . 109.4 no
H1101 . C110 . H1103 . 111.5 no
H1102 . C110 . H1103 . 111.9 no
C101 . C111 . H1113 . 106.7 no
C101 . C111 . H1112 . 106.1 no
H1113 . C111 . H1112 . 110.8 no
C101 . C111 . H1111 . 106.9 no
H1113 . C111 . H1111 . 113.1 no
H1112 . C111 . H1111 . 112.7 no
P2 . C190 . C240 . 114.7(12) yes
P2 . C190 . C200 . 117.5(13) yes
C240 . C190 . C200 . 111.07(7) yes
P2 . C190 . H1901 . 99.6 no
C240 . C190 . H1901 . 117.1 no
C200 . C190 . H1901 . 95.0 no
P2 . C191 . C241 . 119.7(5) yes
P2 . C191 . C201 . 119.9(4) yes
C241 . C191 . C201 . 111.08(7) yes
P2 . C191 . H1911 . 101.3 no
C241 . C191 . H1911 . 98.4 no
C201 . C191 . H1911 . 100.9 no
C190 . C240 . C230 . 113.04(7) yes
C190 . C240 . H2401 . 96.4 no
C230 . C240 . H2401 . 94.1 no
C190 . C240 . H2402 . 118.0 no
C230 . C240 . H2402 . 119.3 no
H2401 . C240 . H2402 . 110.1 no
C191 . C241 . C231 . 113.01(7) yes
C191 . C241 . H2411 . 105.7 no
C231 . C241 . H2411 . 108.4 no
C191 . C241 . H2412 . 107.9 no
C231 . C241 . H2412 . 111.4 no
H2411 . C241 . H2412 . 110.4 no
C240 . C230 . C220 . 116.55(7) yes
C240 . C230 . H2301 . 115.5 no
C220 . C230 . H2301 . 108.9 no
C240 . C230 . H2302 . 93.3 no
C220 . C230 . H2302 . 112.0 no
H2301 . C230 . H2302 . 109.7 no
C241 . C231 . C221 . 116.51(7) yes
C241 . C231 . H2311 . 108.2 no
C221 . C231 . H2311 . 110.4 no
C241 . C231 . H2312 . 109.0 no
C221 . C231 . H2312 . 102.1 no
H2311 . C231 . H2312 . 110.5 no
C230 . C220 . C210 . 116.53(7) yes
C230 . C220 . H2201 . 102.0 no
C210 . C220 . H2201 . 102.9 no
C230 . C220 . H2202 . 113.6 no
C210 . C220 . H2202 . 110.9 no
H2201 . C220 . H2202 . 109.8 no
C231 . C221 . C211 . 116.56(7) yes
C231 . C221 . H2211 . 108.3 no
C211 . C221 . H2211 . 108.9 no
C231 . C221 . H2212 . 106.4 no
C211 . C221 . H2212 . 106.3 no
H2211 . C221 . H2212 . 110.3 no
C220 . C210 . C200 . 116.52(7) yes
C220 . C210 . H2101 . 112.1 no
C200 . C210 . H2101 . 108.1 no
C220 . C210 . H2102 . 106.5 no
C200 . C210 . H2102 . 102.9 no
H2101 . C210 . H2102 . 110.3 no
C221 . C211 . C201 . 116.55(7) yes
C221 . C211 . H2111 . 105.0 no
C201 . C211 . H2111 . 106.5 no
C221 . C211 . H2112 . 109.6 no
C201 . C211 . H2112 . 107.3 no
H2111 . C211 . H2112 . 111.9 no
C210 . C200 . C190 . 113.00(7) yes
C210 . C200 . H2001 . 104.2 no
C190 . C200 . H2001 . 98.2 no
C210 . C200 . H2002 . 115.0 no
C190 . C200 . H2002 . 114.7 no
H2001 . C200 . H2002 . 109.8 no
C211 . C201 . C191 . 113.01(7) yes
C211 . C201 . H2011 . 109.8 no
C191 . C201 . H2011 . 109.7 no
C211 . C201 . H2012 . 108.8 no
C191 . C201 . H2012 . 107.6 no
H2011 . C201 . H2012 . 107.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C110 . H1103 . C121 14_455 126.9(6) 1.060 2.507 3.256(18) yes
C111 . H1113 . C120 23_565 154.3(6) 0.978 2.528 3.435(18) yes
C191 . H1901 . C211 . 124.6(18) 0.884 1.866 2.477(18) yes
C200 . H2002 . C101 . 151.6(6) 0.970 2.586 3.470(18) yes
C200 . H2002 . C121 . 120.0(6) 0.970 2.198 2.811(18) yes
C200 . H1911 . C240 . 127.5(13) 1.034 1.539 2.318(18) yes
C200 . H1911 . C241 . 127.2(11) 1.034 1.853 2.612(18) yes


####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1902114'
loop_
_audit_author_name
_audit_author_address
'Seb Pike'
;university of cambridge
United Kingdom
;
_audit_update_record             
;
2019-03-09 deposited with the CCDC.	2019-06-06 downloaded from the CCDC.
;
_audit_creation_date             2018-10-17
_audit_creation_method           CRYSTALS_ver_14.61

_refine_special_details          
;
The phenyl group was restrained to ensure planarity and 
symmetry along P1-C1 axis
;

_oxford_structure_analysis_title 'SP_B1_0096 in I-43m'
_chemical_name_systematic        '[Ti4O4(O2PPh2)6]'
_chemical_melting_point          ?


_cell_length_a                   15.0884(5)
_cell_length_b                   15.0884(5)
_cell_length_c                   15.0884(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3435.02(11)

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I -4 3 m '
_symmetry_space_group_name_Hall  'I -4 2 3 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z+1/2
-z,x,-y
-z+1/2,x+1/2,-y+1/2
z,-x,-y
z+1/2,-x+1/2,-y+1/2
-z,-y,x
-z+1/2,-y+1/2,x+1/2
-x,-z,y
-x+1/2,-z+1/2,y+1/2
y,-z,-x
y+1/2,-z+1/2,-x+1/2
-x,z,-y
-x+1/2,z+1/2,-y+1/2
-z,y,-x
-z+1/2,y+1/2,-x+1/2
z,-y,-x
z+1/2,-y+1/2,-x+1/2
-y,z,-x
-y+1/2,z+1/2,-x+1/2
y,-x,-z
y+1/2,-x+1/2,-z+1/2
x,-y,-z
x+1/2,-y+1/2,-z+1/2
-x,-y,z
-x+1/2,-y+1/2,z+1/2
-y,-x,z
-y+1/2,-x+1/2,z+1/2
-y,x,-z
-y+1/2,x+1/2,-z+1/2
z,y,x
z+1/2,y+1/2,x+1/2
z,x,y
z+1/2,x+1/2,y+1/2
y,x,z
y+1/2,x+1/2,z+1/2
x,-z,-y
x+1/2,-z+1/2,-y+1/2
y,z,x
y+1/2,z+1/2,x+1/2
-x,y,-z
-x+1/2,y+1/2,-z+1/2
-z,-x,y
-z+1/2,-x+1/2,y+1/2
x,z,y
x+1/2,z+1/2,y+1/2
-y,-z,x
-y+1/2,-z+1/2,x+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2191 1.8069 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C72 H60 O16 P6 Ti4 
# Dc =      1.51 Fooo =   1596.00 Mu =     57.21 M =     64.95
# Found Formula = C72 H60 O16 P6 Ti4 
# Dc =      1.51 FOOO =   1596.00 Mu =     57.21 M =     64.95

_chemical_formula_sum            'C72 H60 O16 P6 Ti4'
_chemical_formula_moiety         'C72 H60 O16 P6 Ti4'
_chemical_compound_source        'lab 301, Chemistry, Cambridge'
_chemical_formula_weight         1558.70


_cell_measurement_reflns_used    6439
_cell_measurement_theta_min      8
_cell_measurement_theta_max      134
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            grey
_exptl_crystal_size_min          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_max          0.070

_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1596
_exptl_absorpt_coefficient_mu    5.721

# Sheldrick geometric approximatio 0.67 0.67 
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.67
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            6134
_reflns_number_total             601
_diffrn_reflns_av_R_equivalents  0.059
# Number of reflections without Friedels Law is 601 
# Number of reflections with Friedels Law is 339 
# Theoretical number of reflections is about 254 


_diffrn_reflns_theta_min         4.143
_diffrn_reflns_theta_max         66.875
_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        66.875
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -10
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              1
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   3.82
_oxford_diffrn_Wilson_scale      340.25

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.38
_refine_diff_density_max         0.28


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         597
_refine_ls_number_restraints     244
_refine_ls_number_parameters     67
_oxford_refine_ls_R_factor_ref   0.0473
_refine_ls_wR_factor_ref         0.1193
_refine_ls_goodness_of_fit_ref   1.0237
_refine_ls_shift/su_max          0.0113563
_refine_ls_shift/su_mean         0.0010846


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        597
_refine_ls_R_factor_all          0.0473
_refine_ls_wR_factor_all         0.1193

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                534
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_gt          0.1008

_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_abs_structure_details 'Flack (1983), 262 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² + 1.28P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.5694(3) 0.8251(3) 0.5694(3) 0.0883 1.0000 Uani DS T . . . .
C2 C 0.5394(3) 0.9017(3) 0.6054(3) 0.1085 0.5000 Uani D . . . . .
C3 C 0.5979(3) 0.9491(3) 0.6604(3) 0.1359 0.5000 Uani D . . . . .
C4 C 0.6797(3) 0.9226(4) 0.6797(3) 0.1547 1.0000 Uani DS T . . . .
C5 C 0.7057(3) 0.8467(4) 0.6432(3) 0.1541 0.5000 Uani D . . . . .
C6 C 0.6526(3) 0.7953(3) 0.5865(3) 0.1221 0.5000 Uani D . . . . .
Ti1 Ti 0.43127(5) 0.56873(5) 0.56873(5) 0.0510 1.0000 Uani S T . . . .
O2 O 0.43957(17) 0.7024(2) 0.56043(17) 0.0652 1.0000 Uani S T . . . .
P3 P 0.5000 0.75596(12) 0.5000 0.0684 1.0000 Uani S T . . . .
O5 O 0.56140(18) 0.56140(18) 0.56140(18) 0.0497 1.0000 Uani S T . . . .
H21 H 0.4787 0.9221 0.5955 0.1432 0.5000 Uiso R . . . . .
H31 H 0.5827 0.9999 0.6954 0.2330 0.5000 Uiso R . . . . .
H51 H 0.7675 0.8367 0.6545 0.2760 0.5000 Uiso R . . . . .
H61 H 0.6743 0.7394 0.5616 0.1620 0.5000 Uiso R . . . . .
H41 H 0.7177 0.9556 0.7177 0.1975 1.0000 Uiso RS . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.07349(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C6 31_555 1.358(2) yes
C1 . C2 31_555 1.356(2) yes
C1 . C2 . 1.356(2) yes
C1 . C6 . 1.358(2) yes
C1 . P3 . 1.811(5) yes
C2 . C2 31_555 1.409(2) yes
C2 . C3 . 1.406(4) yes
C2 . H21 . 0.978 no
C3 . C3 31_555 1.335(2) yes
C3 . C5 31_555 1.823(2) yes
C3 . C4 . 1.3307(19) yes
C3 . H31 . 0.959 no
C4 . C5 31_555 1.3308(19) yes
C4 . C5 . 1.3308(19) yes
C4 . H41 . 0.950 no
C5 . C5 31_555 1.335(2) yes
C5 . C6 . 1.405(4) yes
C5 . H51 . 0.959 no
C6 . C6 31_555 1.411(2) yes
C6 . H61 . 0.980 no
Ti1 . Ti1 9_665 2.933(2) yes
Ti1 . Ti1 13_656 2.933(2) yes
Ti1 . Ti1 7_665 2.933(2) yes
Ti1 . O2 . 2.025(3) yes
Ti1 . P3 . 3.1830(16) yes
Ti1 . O5 . 1.970(2) yes
O2 . P3 . 1.522(4) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 31_555 C1 . C2 31_555 120.95(4) yes
C6 31_555 C1 . C2 . 88.54(3) yes
C2 31_555 C1 . C2 . 62.62(5) yes
C6 31_555 C1 . C6 . 62.59(5) yes
C2 31_555 C1 . C6 . 88.54(3) yes
C2 . C1 . C6 . 120.95(4) yes
C6 31_555 C1 . P3 . 117.0(3) yes
C2 31_555 C1 . P3 . 122.0(3) yes
C2 . C1 . P3 . 122.0(3) yes
C6 . C1 . P3 . 117.0(3) yes
C2 31_555 C2 . C1 . 58.69(3) yes
C2 31_555 C2 . C3 . 88.48(3) yes
C1 . C2 . C3 . 117.44(5) yes
C2 31_555 C2 . H21 . 123.7 no
C1 . C2 . H21 . 121.2 no
C3 . C2 . H21 . 121.3 no
C2 . C3 . C3 31_555 91.52(3) yes
C2 . C3 . C5 31_555 91.47(4) yes
C3 31_555 C3 . C5 31_555 90.00(3) yes
C2 . C3 . C4 . 124.00(4) yes
C3 31_555 C3 . C4 . 59.90(2) yes
C5 31_555 C3 . C4 . 46.78(4) yes
C2 . C3 . H31 . 125.6 no
C3 31_555 C3 . H31 . 123.9 no
C5 31_555 C3 . H31 . 124.1 no
C4 . C3 . H31 . 109.9 no
C5 31_555 C4 . C3 . 86.44(3) yes
C5 31_555 C4 . C3 31_555 116.17(3) yes
C3 . C4 . C3 31_555 60.20(5) yes
C5 31_555 C4 . C5 . 60.21(5) yes
C3 . C4 . C5 . 116.17(3) yes
C3 31_555 C4 . C5 . 86.44(3) yes
C5 31_555 C4 . H41 . 121.5 no
C3 . C4 . H41 . 122.3 no
C3 31_555 C4 . H41 . 122.3 no
C5 . C4 . H41 . 121.5 no
C5 31_555 C5 . C4 . 59.90(2) yes
C5 31_555 C5 . C3 31_555 90.00(3) yes
C4 . C5 . C3 31_555 46.78(4) yes
C5 31_555 C5 . C6 . 91.55(3) yes
C4 . C5 . C6 . 124.00(4) yes
C3 31_555 C5 . C6 . 91.46(4) yes
C5 31_555 C5 . H51 . 124.1 no
C4 . C5 . H51 . 110.3 no
C3 31_555 C5 . H51 . 124.4 no
C6 . C5 . H51 . 125.2 no
C6 31_555 C6 . C5 . 88.45(3) yes
C6 31_555 C6 . C1 . 58.71(3) yes
C5 . C6 . C1 . 117.43(5) yes
C6 31_555 C6 . H61 . 120.5 no
C5 . C6 . H61 . 121.2 no
C1 . C6 . H61 . 121.4 no
Ti1 9_665 Ti1 . Ti1 13_656 60.000 yes
Ti1 9_665 Ti1 . Ti1 7_665 60.000 yes
Ti1 13_656 Ti1 . Ti1 7_665 60.000 yes
Ti1 9_665 Ti1 . O2 . 131.35(8) yes
Ti1 13_656 Ti1 . O2 . 84.98(11) yes
Ti1 7_665 Ti1 . O2 . 131.35(8) yes
Ti1 9_665 Ti1 . P3 . 113.40(2) yes
Ti1 13_656 Ti1 . P3 . 62.56(3) yes
Ti1 7_665 Ti1 . P3 . 113.40(2) yes
O2 . Ti1 . P3 . 22.42(10) yes
Ti1 9_665 Ti1 . O5 . 41.88(8) yes
Ti1 13_656 Ti1 . O5 . 41.88(8) yes
Ti1 7_665 Ti1 . O5 . 85.45(12) yes
O2 . Ti1 . O5 . 89.47(12) yes
P3 . Ti1 . O5 . 72.95(5) yes
Ti1 . O2 . P3 . 127.1(2) yes
C1 15_656 P3 . C1 . 109.7(3) yes
C1 15_656 P3 . O2 41_656 107.80(9) yes
C1 . P3 . O2 41_656 107.80(9) yes
C1 15_656 P3 . O2 . 107.80(9) yes
C1 . P3 . O2 . 107.80(9) yes
O2 41_656 P3 . O2 . 115.9(3) yes
C1 15_656 P3 . Ti1 21_566 120.73(14) yes
C1 . P3 . Ti1 21_566 120.73(14) yes
O2 . P3 . Ti1 21_566 85.38(15) yes
C1 15_656 P3 . Ti1 . 120.73(14) yes
C1 . P3 . Ti1 . 120.73(14) yes
O2 41_656 P3 . Ti1 . 85.38(15) yes
Ti1 21_566 P3 . Ti1 . 54.87(6) yes
Ti1 . O5 . Ti1 35_555 96.25(16) yes
Ti1 . O5 . Ti1 31_555 96.25(16) yes
Ti1 35_555 O5 . Ti1 31_555 96.25(16) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C2 . H21 . C2 15_656 125.53(7) 0.978 2.418 3.091(6) yes
C2 . H21 . C3 25_675 128.72(16) 0.978 2.464 3.169(6) yes
C5 . H51 . C5 35_555 128.47(6) 0.959 2.316 3.008(6) yes
C6 . H61 . C6 35_555 134.40(5) 0.980 2.278 3.045(6) yes


# start Validation Reply Form

_vrf_PLAT090_7                   
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) .  5.06 Note  
RESPONSE: A complete dataset was collected to high angle, all H atoms
are refined using riding model
;

# end Validation Reply Form
####################################################################### 
# 
# 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_7ox
_database_code_depnum_ccdc_archive 'CCDC 1912033'
loop_
_audit_author_name
_audit_author_address
'Seb Pike'
;university of cambridge
United Kingdom
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-06-06 downloaded from the CCDC.
;
_audit_creation_date             2019-03-04
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'SP_B1_0068 in I-43m'
_chemical_name_systematic        '[Ti4O4(O2PPh2)6][O2}2'
_chemical_melting_point          ?
_refine_special_details          
;
The crystal was formed via the single crystal to single crystal
transformation of 7 under air. This crystals diffracted only weakly
after the reaction especially at high angle. The structural model of
7 was used as a starting point to solve this structure, before
free refinement of the atoms (The phenyl group was restrained to
 ensure planarity and symmetry along P1-C1 axis).
No obvious areas of electron density were observed elsewhere in the
structure, we expect superoxide anions to partially occupy a range of 
symmetry equivalent sites within the crystal structure.
;


_cell_length_a                   15.069(9)
_cell_length_b                   15.069(9)
_cell_length_c                   15.069(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3421.5176(13)

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I -4 3 m '
_symmetry_space_group_name_Hall  'I -4 2 3 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z+1/2
y,z,x
y+1/2,z+1/2,x+1/2
z,x,y
z+1/2,x+1/2,y+1/2
y,-x,-z
y+1/2,-x+1/2,-z+1/2
z,-y,-x
z+1/2,-y+1/2,-x+1/2
x,-z,-y
x+1/2,-z+1/2,-y+1/2
-x,-y,z
-x+1/2,-y+1/2,z+1/2
-z,x,-y
-z+1/2,x+1/2,-y+1/2
-x,y,-z
-x+1/2,y+1/2,-z+1/2
-y,-z,x
-y+1/2,-z+1/2,x+1/2
-z,-x,y
-z+1/2,-x+1/2,y+1/2
-y,x,-z
-y+1/2,x+1/2,-z+1/2
-z,y,-x
-z+1/2,y+1/2,-x+1/2
-x,z,-y
-x+1/2,z+1/2,-y+1/2
-y,z,-x
-y+1/2,z+1/2,-x+1/2
z,y,x
z+1/2,y+1/2,x+1/2
x,z,y
x+1/2,z+1/2,y+1/2
y,x,z
y+1/2,x+1/2,z+1/2
y,-z,-x
y+1/2,-z+1/2,-x+1/2
-y,-x,z
-y+1/2,-x+1/2,z+1/2
-z,-y,x
-z+1/2,-y+1/2,x+1/2
-x,-z,y
-x+1/2,-z+1/2,y+1/2
x,-y,-z
x+1/2,-y+1/2,-z+1/2
z,-x,-y
z+1/2,-x+1/2,-y+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2191 1.8069 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C72 H60 O16 P6 Ti4 
# Dc =      1.51 Fooo =   1596.00 Mu =     57.43 M =     64.95
# Found Formula = C72 H60 O16 P6 Ti4 
# Dc =      1.51 FOOO =   1596.00 Mu =     57.43 M =     64.95

_chemical_formula_sum            'C72 H60 O16 P6 Ti4'
_chemical_formula_moiety         'C72 H60 O16 P6 Ti4'
_chemical_compound_source        'Lab 301, Dept Chem, Uni Cambridge'
_chemical_formula_weight         1558.70


_cell_measurement_reflns_used    4136
_cell_measurement_theta_min      8
_cell_measurement_theta_max      117
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_max          0.07

_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1596
_exptl_absorpt_coefficient_mu    5.743

# Sheldrick geometric approximatio 1.00 1.00 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            4136
_reflns_number_total             494
_diffrn_reflns_av_R_equivalents  0.214
# Number of reflections without Friedels Law is 494 
# Number of reflections with Friedels Law is 279 
# Theoretical number of reflections is about 202 


_diffrn_reflns_theta_min         4.149
_diffrn_reflns_theta_max         58.538
_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        58.538
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              1
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   3.36
_oxford_diffrn_Wilson_scale      945.63

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.85
_refine_diff_density_max         1.68


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         489
_refine_ls_number_restraints     272
_refine_ls_number_parameters     67
_oxford_refine_ls_R_factor_ref   0.2717
_refine_ls_wR_factor_ref         0.2587
_refine_ls_goodness_of_fit_ref   0.9385
_refine_ls_shift/su_max          0.0003973
_refine_ls_shift/su_mean         0.0000617


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        489
_refine_ls_R_factor_all          0.2717
_refine_ls_wR_factor_all         0.2587

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                180
_refine_ls_R_factor_gt           0.1390
_refine_ls_wR_factor_gt          0.2153

_refine_ls_abs_structure_Flack   0.07(8)
_refine_ls_abs_structure_details 'Flack (1983), 215 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² +93.43P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C -0.568(1) -0.8216(10) -0.568(1) 0.1931 1.0000 Uani DS T . . . .
C2 C -0.5377(9) -0.8949(10) -0.6004(9) 0.1982 0.5000 Uani D . . . . .
C3 C -0.5939(10) -0.9456(9) -0.6541(10) 0.2055 0.5000 Uani D . . . . .
C4 C -0.6731(9) -0.9232(10) -0.6731(9) 0.2073 1.0000 Uani DS T . . . .
C5 C -0.7001(9) -0.8504(10) -0.6400(9) 0.2044 0.5000 Uani D . . . . .
C6 C -0.6481(10) -0.7963(9) -0.5854(10) 0.1975 0.5000 Uani D . . . . .
Ti1 Ti -0.4292(4) -0.5708(4) -0.5708(4) 0.1420 1.0000 Uani S T . . . .
O2 O -0.4386(7) -0.6989(12) -0.5614(7) 0.1486 1.0000 Uani S T . . . .
P3 P -0.5000 -0.7535(10) -0.5000 0.1738 1.0000 Uani S T . . . .
O5 O -0.5582(11) -0.5582(11) -0.5582(11) 0.1391 1.0000 Uani S T . . . .
H21 H -0.4769 -0.9153 -0.5904 0.1432 0.5000 Uiso R . . . . .
H31 H -0.5788 -0.9964 -0.6891 0.2330 0.5000 Uiso R . . . . .
H51 H -0.7619 -0.8405 -0.6513 0.2760 0.5000 Uiso R . . . . .
H61 H -0.6698 -0.7404 -0.5605 0.1620 0.5000 Uiso R . . . . .
H41 H -0.7110 -0.9562 -0.7110 0.1975 1.0000 Uiso RS . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.0929(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 31_555 1.2909(16) yes
C1 . C6 31_555 1.2909(16) yes
C1 . C2 . 1.2909(16) yes
C1 . C6 . 1.2909(17) yes
C1 . P3 . 1.78(2) yes
C2 . C2 31_555 1.3361(17) yes
C2 . C6 31_555 1.801(2) yes
C2 . C3 . 1.398(4) yes
C2 . H21 . 0.977 no
C3 . C5 31_555 1.737(2) yes
C3 . C3 31_555 1.2815(17) yes
C3 . C4 . 1.2722(17) yes
C3 . H31 . 0.958 no
C4 . C5 31_555 1.2722(16) yes
C4 . C5 . 1.2722(16) yes
C4 . H41 . 0.949 no
C5 . C5 31_555 1.2814(17) yes
C5 . C6 . 1.398(4) yes
C5 . H51 . 0.958 no
C6 . C6 31_555 1.3360(17) yes
C6 . H61 . 0.979 no
Ti1 . Ti1 35_555 3.018(17) yes
Ti1 . Ti1 41_445 3.018(17) yes
Ti1 . O2 . 1.941(19) yes
Ti1 . P3 . 3.139(13) yes
Ti1 . O5 . 1.963(13) yes
O2 . P3 . 1.545(17) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 31_555 C1 . C6 31_555 120.63(3) yes
C2 31_555 C1 . C2 . 62.33(4) yes
C6 31_555 C1 . C2 . 88.50(3) yes
C2 31_555 C1 . C6 . 88.50(6) yes
C6 31_555 C1 . C6 . 62.33(4) yes
C2 . C1 . C6 . 120.63(4) yes
C2 31_555 C1 . P3 . 120.4(6) yes
C6 31_555 C1 . P3 . 119.0(6) yes
C2 . C1 . P3 . 120.4(6) yes
C6 . C1 . P3 . 119.0(6) yes
C2 31_555 C2 . C1 . 58.83(2) yes
C2 31_555 C2 . C6 31_555 90.00(2) yes
C1 . C2 . C6 31_555 45.75(3) yes
C2 31_555 C2 . C3 . 88.88(3) yes
C1 . C2 . C3 . 117.96(4) yes
C6 31_555 C2 . C3 . 88.68(4) yes
C2 31_555 C2 . H21 . 123.7 no
C1 . C2 . H21 . 122.9 no
C6 31_555 C2 . H21 . 134.0 no
C3 . C2 . H21 . 119.1 no
C2 . C3 . C5 31_555 91.32(4) yes
C2 . C3 . C3 31_555 91.12(4) yes
C5 31_555 C3 . C3 31_555 90.00(4) yes
C2 . C3 . C4 . 123.70(5) yes
C5 31_555 C3 . C4 . 46.95(3) yes
C3 31_555 C3 . C4 . 59.76(4) yes
C2 . C3 . H31 . 127.7 no
C5 31_555 C3 . H31 . 122.3 no
C3 31_555 C3 . H31 . 123.9 no
C4 . C3 . H31 . 108.1 no
C3 . C4 . C3 31_555 60.48(4) yes
C3 . C4 . C5 31_555 86.10(3) yes
C3 31_555 C4 . C5 31_555 116.06(3) yes
C3 . C4 . C5 . 116.06(3) yes
C3 31_555 C4 . C5 . 86.10(3) yes
C5 31_555 C4 . C5 . 60.48(4) yes
C3 . C4 . H41 . 124.2 no
C3 31_555 C4 . H41 . 124.2 no
C5 31_555 C4 . H41 . 119.7 no
C5 . C4 . H41 . 119.7 no
C3 31_555 C5 . C5 31_555 90.00(2) yes
C3 31_555 C5 . C4 . 46.95(3) yes
C5 31_555 C5 . C4 . 59.76(2) yes
C3 31_555 C5 . C6 . 91.32(4) yes
C5 31_555 C5 . C6 . 91.12(4) yes
C4 . C5 . C6 . 123.70(4) yes
C3 31_555 C5 . H51 . 126.1 no
C5 31_555 C5 . H51 . 124.1 no
C4 . C5 . H51 . 112.1 no
C6 . C5 . H51 . 123.9 no
C5 . C6 . C6 31_555 88.88(3) yes
C5 . C6 . C1 . 117.96(5) yes
C6 31_555 C6 . C1 . 58.84(4) yes
C5 . C6 . C2 31_555 88.68(4) yes
C6 31_555 C6 . C2 31_555 90.00(4) yes
C1 . C6 . C2 31_555 45.75(3) yes
C5 . C6 . H61 . 122.7 no
C6 31_555 C6 . H61 . 120.5 no
C1 . C6 . H61 . 119.3 no
C2 31_555 C6 . H61 . 133.7 no
Ti1 35_555 Ti1 . Ti1 41_445 60.00(2) yes
Ti1 35_555 Ti1 . O2 . 130.6(4) yes
Ti1 41_445 Ti1 . O2 . 130.6(4) yes
Ti1 35_555 Ti1 . P3 . 112.32(18) yes
Ti1 41_445 Ti1 . P3 . 112.32(18) yes
O2 . Ti1 . P3 . 22.8(5) yes
Ti1 35_555 Ti1 . O5 . 39.8(5) yes
Ti1 41_445 Ti1 . O5 . 82.1(8) yes
O2 . Ti1 . O5 . 90.9(6) yes
P3 . Ti1 . O5 . 73.5(3) yes
Ti1 . O2 . P3 . 128.1(11) yes
C1 17_454 P3 . C1 . 109.4(10) yes
C1 17_454 P3 . O2 31_555 107.9(3) yes
C1 . P3 . O2 31_555 107.9(3) yes
C1 17_454 P3 . O2 . 107.9(3) yes
C1 . P3 . O2 . 107.9(3) yes
O2 31_555 P3 . O2 . 115.7(15) yes
C1 17_454 P3 . Ti1 . 120.4(4) yes
C1 . P3 . Ti1 . 120.4(4) yes
O2 31_555 P3 . Ti1 . 86.6(9) yes
O2 . P3 . Ti1 . 29.1(7) yes
C1 17_454 P3 . Ti1 3_555 120.4(4) yes
C1 . P3 . Ti1 3_555 120.4(4) yes
O2 31_555 P3 . Ti1 3_555 29.1(7) yes
O2 . P3 . Ti1 3_555 86.6(9) yes
Ti1 . P3 . Ti1 3_555 57.5(4) yes
Ti1 . O5 . Ti1 3_555 100.5(10) yes
Ti1 . O5 . Ti1 5_555 100.5(10) yes
Ti1 3_555 O5 . Ti1 5_555 100.5(10) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C2 . H21 . C2 25_454 124.6(3) 0.977 2.275 2.94(2) yes
C2 . H21 . C3 13_435 126.5(7) 0.977 2.541 3.22(2) yes
C5 . H51 . C5 35_555 129.61(6) 0.958 2.507 3.20(2) yes
C6 . H61 . C6 35_555 135.05(6) 0.979 2.389 3.16(2) yes


_exptl_crystal_recrystallization_method 
'single crystal to single crystal transformation'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1912034'
loop_
_audit_author_name
_audit_author_address
'Seb Pike'
;university of cambridge
United Kingdom
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-06-06 downloaded from the CCDC.
;
_audit_creation_date             2018-07-12
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'SP_B1_0079 in P2(1)/c'
_chemical_name_systematic        '[TiO(OiPr)4-x(py)x(O2PPh2)]4'

_refine_special_details          
;
Data was collected for deep blue crystals grown from an irradiated 
(LW-UV, ~10 h) solution of 5 in toluene with 30 equiv. pyridine, 
which had been concentrated under vacuum. The blue crystals diffracted
 well and the dataset was collected using a unit cell very similar
 to that of pure 5 (Table S11). Structural refinement was initiated
 using the atom positions from the refined model of 5. Inspection
 of the Fourier difference map after refinement revealed areas of
 electron density around one OiPr group (Figure SX). C atoms were
 placed in these positions and the occupancies refined such that
 occupancy (OiPr) + occupancy new atoms = 1. It was clear that the
 new atoms linked in a hexagonal arrangement with two of the six
 sites overlapping closely with the OiPr O and one of the C atoms.
 The model was amended to include the minor occupancy unit as a
 pyridine, with the closest atom to Ti as a N. Further refinement
 (without restraints) indicated ~27% occupancy of the pyridine
 unit which retained a sensible hexagonal arrangement. To ensure
 a symmetrical arrangement (considering the overlap of electron
 density with the major occupancy component) restraints were placed
 upon the pyridine group for the final stage of refinement. The
 other three OiPr groups were also inspected to determine if 
further replacement with pyridine was possible, two of these three
 groups show disorder of the OiPr group over two sites, which 
hinders inspection of the residual electron density map. It was 
not possible to locate any further minor occupancy components and 
so the data suggests a minor occupany unit of 
[Ti(iv)3Ti(iii)O4(OiPr)3(O2PPh2)4(pyridine)].
;


_cell_length_a                   12.6744(3)
_cell_length_b                   16.2433(4)
_cell_length_c                   33.7928(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.3936(12)
_cell_angle_gamma                90
_cell_volume                     6899.22(14)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2191 1.8069 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C71 H73 N2 O14 P4 Ti4 
# Dc =      1.44 Fooo =   3025.83 Mu =     52.27 M =   1493.86
# Found Formula = C67.55 H75.45 N0.27 O15.73 P4 Ti4 
# Dc =      1.40 FOOO =   3025.83 Mu =     52.22 M =   1458.29

_chemical_formula_sum            'C67.55 H75.45 N0.27 O15.73 P4 Ti4'
_chemical_formula_moiety         'C67.55 H75.45 N0.27 O15.73 P4 Ti4'
_chemical_compound_source        'Lab 301, Dept Chem, University of Cambridge'
_chemical_formula_weight         1458.29


_cell_measurement_reflns_used    49418
_cell_measurement_theta_min      5
_cell_measurement_theta_max      133
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_min          0.1
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_max          0.12

_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3025.830
_exptl_absorpt_coefficient_mu    5.222

# Sheldrick geometric approximatio 1.00 1.00 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            47361
_reflns_number_total             12170
_diffrn_reflns_av_R_equivalents  0.055

# Number of reflections with Friedels Law is 12170 
# Theoretical number of reflections is about 24453 


_diffrn_reflns_theta_min         2.637
_diffrn_reflns_theta_max         66.729
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        66.729
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_reflns_limit_h_min              -15
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              40

_oxford_diffrn_Wilson_B_factor   1.67
_oxford_diffrn_Wilson_scale      267.59

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.96
_refine_diff_density_max         1.33


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         12116
_refine_ls_number_restraints     1707
_refine_ls_number_parameters     931
_oxford_refine_ls_R_factor_ref   0.0693
_refine_ls_wR_factor_ref         0.1214
_refine_ls_goodness_of_fit_ref   0.9540
_refine_ls_shift/su_max          0.0418961
_refine_ls_shift/su_mean         0.0007762


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12116
_refine_ls_R_factor_all          0.0693
_refine_ls_wR_factor_all         0.1214

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8905
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_gt          0.1111

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +13.43P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.3143(3) 0.4125(2) 0.47313(10) 0.0341 1.0000 Uani . . . . . .
C2 C 0.3259(3) 0.4817(3) 0.49715(12) 0.0408 1.0000 Uani . . . . . .
C3 C 0.3824(4) 0.5490(3) 0.48569(16) 0.0556 1.0000 Uani . . . . . .
C4 C 0.4288(4) 0.5474(3) 0.45150(17) 0.0644 1.0000 Uani . . . . . .
C5 C 0.4185(5) 0.4787(4) 0.42791(17) 0.0739 1.0000 Uani . . . . . .
C6 C 0.3616(4) 0.4103(3) 0.43830(14) 0.0563 1.0000 Uani . . . . . .
C7 C 0.1496(3) 0.2940(3) 0.44615(10) 0.0341 1.0000 Uani . . . . . .
C8 C 0.0777(4) 0.3506(4) 0.42782(13) 0.0680 1.0000 Uani . . . . . .
C9 C 0.0015(5) 0.3285(5) 0.39737(15) 0.0878 1.0000 Uani . . . . . .
C10 C -0.0053(4) 0.2497(5) 0.38498(14) 0.0817 1.0000 Uani . . . . . .
C11 C 0.0657(4) 0.1908(4) 0.40235(14) 0.0695 1.0000 Uani . . . . . .
C12 C 0.1440(3) 0.2140(3) 0.43332(11) 0.0452 1.0000 Uani . . . . . .
C13 C 0.3015(3) 0.1851(2) 0.74887(9) 0.0295 1.0000 Uani . . . . . .
C14 C 0.3093(3) 0.2621(3) 0.76754(11) 0.0416 1.0000 Uani . . . . . .
C15 C 0.2621(4) 0.2743(3) 0.80199(13) 0.0566 1.0000 Uani . . . . . .
C16 C 0.2114(4) 0.2111(4) 0.81844(12) 0.0574 1.0000 Uani . . . . . .
C17 C 0.2031(4) 0.1350(3) 0.80023(13) 0.0537 1.0000 Uani . . . . . .
C18 C 0.2460(3) 0.1221(3) 0.76509(11) 0.0395 1.0000 Uani . . . . . .
C19 C 0.4748(3) 0.1048(2) 0.71470(9) 0.0286 1.0000 Uani . . . . . .
C20 C 0.5548(3) 0.1096(3) 0.69035(14) 0.0545 1.0000 Uani . . . . . .
C21 C 0.6445(4) 0.0614(3) 0.69751(16) 0.0638 1.0000 Uani . . . . . .
C22 C 0.6557(3) 0.0069(3) 0.72881(12) 0.0465 1.0000 Uani . . . . . .
C23 C 0.5786(4) -0.0006(3) 0.75195(14) 0.0569 1.0000 Uani . . . . . .
C24 C 0.4881(4) 0.0477(3) 0.74537(13) 0.0519 1.0000 Uani . . . . . .
C25 C 0.3150(3) 0.5659(2) 0.62031(11) 0.0321 1.0000 Uani . . . . . .
C26 C 0.4026(4) 0.6031(3) 0.64216(14) 0.0482 1.0000 Uani . . . . . .
C27 C 0.4361(5) 0.6799(3) 0.63008(17) 0.0660 1.0000 Uani . . . . . .
C28 C 0.3828(5) 0.7181(3) 0.59696(16) 0.0665 1.0000 Uani . . . . . .
C29 C 0.2968(5) 0.6823(3) 0.57597(15) 0.0622 1.0000 Uani . . . . . .
C30 C 0.2627(4) 0.6064(3) 0.58692(12) 0.0453 1.0000 Uani . . . . . .
C31 C 0.1844(3) 0.4838(2) 0.67318(10) 0.0291 1.0000 Uani . . . . . .
C32 C 0.1551(3) 0.5608(2) 0.68521(11) 0.0357 1.0000 Uani . . . . . .
C33 C 0.0846(3) 0.5684(3) 0.71313(12) 0.0489 1.0000 Uani . . . . . .
C34 C 0.0441(3) 0.5000(3) 0.72911(13) 0.0497 1.0000 Uani . . . . . .
C35 C 0.0764(4) 0.4232(3) 0.71867(14) 0.0587 1.0000 Uani . . . . . .
C36 C 0.1468(4) 0.4143(3) 0.69056(13) 0.0485 1.0000 Uani . . . . . .
C37 C 0.2034(3) -0.0361(2) 0.52777(10) 0.0334 1.0000 Uani . . . . . .
C38 C 0.1645(5) -0.0072(3) 0.49055(13) 0.0624 1.0000 Uani . . . . . .
C39 C 0.0845(5) -0.0501(4) 0.46732(16) 0.0804 1.0000 Uani . . . . . .
C40 C 0.0441(4) -0.1213(4) 0.48076(15) 0.0677 1.0000 Uani . . . . . .
C41 C 0.0835(3) -0.1514(3) 0.51799(14) 0.0528 1.0000 Uani . . . . . .
C42 C 0.1621(3) -0.1088(3) 0.54147(12) 0.0415 1.0000 Uani . . . . . .
C43 C 0.4120(3) -0.0412(2) 0.57590(10) 0.0283 1.0000 Uani . . . . . .
C44 C 0.4699(3) -0.0758(2) 0.54786(10) 0.0331 1.0000 Uani . . . . . .
C45 C 0.5622(3) -0.1193(2) 0.55945(11) 0.0382 1.0000 Uani . . . . . .
C46 C 0.5976(3) -0.1279(3) 0.59951(12) 0.0464 1.0000 Uani . . . . . .
C47 C 0.5414(4) -0.0934(3) 0.62770(11) 0.0506 1.0000 Uani . . . . . .
C48 C 0.4493(3) -0.0501(3) 0.61623(10) 0.0403 1.0000 Uani . . . . . .
C49 C 0.6142(4) 0.2016(4) 0.56210(16) 0.0397 0.7270(19) Uani . . P 3 2 .
C51 C 0.6333(6) 0.1174(5) 0.5792(2) 0.0650 0.7270(19) Uani . . P 3 2 .
C58 C -0.0600(4) 0.3613(4) 0.56779(16) 0.0773 1.0000 Uani . . . . . .
C59 C -0.0862(6) 0.4135(4) 0.5991(2) 0.1000 1.0000 Uani . . . . . .
C60 C -0.0765(5) 0.3894(4) 0.52573(17) 0.0855 1.0000 Uani . . . . . .
C61 C 0.0814(6) 0.8822(4) 0.69897(19) 0.0881 1.0000 Uani . . . . . .
C62 C 0.1041(6) 0.8097(4) 0.71874(17) 0.0792 1.0000 Uani . . . . . .
C63 C 0.2045(5) 0.7801(4) 0.72580(15) 0.0708 1.0000 Uani . . . . . .
C64 C 0.2874(6) 0.8217(6) 0.71340(18) 0.0963 1.0000 Uani . . . . . .
C65 C 0.2622(7) 0.8976(6) 0.6940(2) 0.1062 1.0000 Uani . . . . . .
C66 C 0.1649(8) 0.9244(5) 0.6868(2) 0.1125 1.0000 Uani . . . . . .
C67 C 0.3960(7) 0.7938(7) 0.7214(2) 0.1514 1.0000 Uani . . . . . .
P1 P 0.24135(7) 0.32581(6) 0.48835(2) 0.0261 1.0000 Uani . . . . . .
P2 P 0.35970(6) 0.16985(5) 0.70358(2) 0.0231 1.0000 Uani . . . . . .
P3 P 0.26683(7) 0.46738(5) 0.63414(2) 0.0244 1.0000 Uani . . . . . .
P4 P 0.29880(7) 0.02244(5) 0.56011(2) 0.0265 1.0000 Uani . . . . . .
O1 O 0.38129(16) 0.18418(14) 0.61180(6) 0.0223 1.0000 Uani . . . . . .
O2 O 0.22599(16) 0.27575(13) 0.63074(6) 0.0197 1.0000 Uani . . . . . .
O3 O 0.34829(16) 0.32078(13) 0.57781(6) 0.0210 1.0000 Uani . . . . . .
O4 O 0.19985(17) 0.20428(14) 0.56458(6) 0.0234 1.0000 Uani . . . . . .
O6 O 0.08471(17) 0.14054(15) 0.62651(7) 0.0320 1.0000 Uani D . . . . .
O7 O 0.53238(16) 0.31354(15) 0.63818(7) 0.0303 1.0000 Uani D . . . . .
O8 O 0.03723(17) 0.32144(16) 0.57634(7) 0.0324 1.0000 Uani . . . . . .
O9 O 0.31558(18) 0.25410(15) 0.49986(6) 0.0276 1.0000 Uani . . . . . .
O10 O 0.17718(17) 0.35443(15) 0.52062(6) 0.0272 1.0000 Uani . . . . . .
O11 O 0.27806(17) 0.12595(14) 0.67424(6) 0.0254 1.0000 Uani . . . . . .
O12 O 0.39661(17) 0.25177(14) 0.68960(6) 0.0249 1.0000 Uani . . . . . .
O13 O 0.35866(17) 0.41223(14) 0.65014(6) 0.0258 1.0000 Uani . . . . . .
O14 O 0.19681(18) 0.43458(14) 0.59774(6) 0.0264 1.0000 Uani . . . . . .
O15 O 0.33738(19) 0.09326(15) 0.53654(6) 0.0308 1.0000 Uani . . . . . .
O16 O 0.24801(18) 0.04664(14) 0.59687(6) 0.0267 1.0000 Uani . . . . . .
Ti1 Ti 0.36344(5) 0.21115(4) 0.555432(16) 0.0275 1.0000 Uani . . . . . .
Ti2 Ti 0.21945(4) 0.15969(3) 0.617740(15) 0.0196 1.0000 Uani . . . . . .
Ti3 Ti 0.39142(4) 0.29516(4) 0.631984(15) 0.0202 1.0000 Uani . . . . . .
Ti4 Ti 0.17890(4) 0.31703(4) 0.577687(15) 0.0203 1.0000 Uani . . . . . .
C550 C 0.6336(4) 0.3516(4) 0.64736(19) 0.0391 0.408(2) Uani D . P 1 2 .
C551 C 0.6194(3) 0.3263(3) 0.66864(12) 0.0405 0.592(2) Uani D . P 1 1 .
C560 C 0.6239(9) 0.4285(6) 0.6706(4) 0.0542 0.408(2) Uani D . P 1 2 .
C561 C 0.6264(7) 0.4143(5) 0.6803(3) 0.0596 0.592(2) Uani D . P 1 1 .
C570 C 0.7197(5) 0.2929(7) 0.6558(3) 0.0685 0.592(2) Uani D . P 1 1 .
C571 C 0.7123(6) 0.2915(8) 0.6676(4) 0.0517 0.408(2) Uani D . P 1 2 .
C520 C 0.0009(6) 0.1705(6) 0.6453(3) 0.0417 0.219(2) Uani D . P 2 1 .
C521 C -0.0106(3) 0.1539(3) 0.64144(13) 0.0703 0.781(2) Uani D . P 2 2 .
C540 C 0.0058(5) 0.2081(4) 0.6773(2) 0.0794 0.781(2) Uani D . P 2 2 .
C541 C 0.0360(11) 0.1843(13) 0.6889(3) 0.0454 0.219(2) Uani D . P 2 1 .
C530 C -0.0928(8) 0.1140(13) 0.6384(5) 0.0466 0.219(2) Uani D . P 2 1 .
C531 C -0.0618(5) 0.0734(4) 0.6501(2) 0.0785 0.781(2) Uani D . P 2 2 .
C52 C 0.5701(8) 0.2452(5) 0.5289(2) 0.0361 0.2730(19) Uani D . P 3 1 .
C53 C 0.7320(6) 0.1769(6) 0.5496(3) 0.0440 0.2730(19) Uani D . P 3 1 .
C55 C 0.5718(8) 0.1319(5) 0.5707(2) 0.0376 0.2730(19) Uani D . P 3 1 .
C54 C 0.6751(8) 0.1269(5) 0.5697(3) 0.0447 0.2730(19) Uani D . P 3 1 .
C500 C 0.6771(6) 0.2188(5) 0.5272(2) 0.0551 0.7270(19) Uani . . P 3 2 .
C501 C 0.6735(8) 0.2352(6) 0.5295(3) 0.0436 0.2730(19) Uani D . P 3 1 .
O50 O 0.5073(3) 0.2137(3) 0.54978(12) 0.0282 0.7270(19) Uani . . P 3 2 .
N51 N 0.5079(6) 0.1933(7) 0.5499(3) 0.0318 0.2730(19) Uani D . P 3 1 .
H21 H 0.2971 0.4821 0.5212 0.0497 1.0000 Uiso R . . . . .
H31 H 0.3898 0.5965 0.5019 0.0685 1.0000 Uiso R . . . . .
H41 H 0.4663 0.5924 0.4438 0.0792 1.0000 Uiso R . . . . .
H51 H 0.4498 0.4780 0.4046 0.0902 1.0000 Uiso R . . . . .
H61 H 0.3546 0.3635 0.4221 0.0672 1.0000 Uiso R . . . . .
H81 H 0.0819 0.4054 0.4366 0.0845 1.0000 Uiso R . . . . .
H91 H -0.0463 0.3675 0.3847 0.1049 1.0000 Uiso R . . . . .
H101 H -0.0586 0.2342 0.3647 0.0979 1.0000 Uiso R . . . . .
H111 H 0.0615 0.1361 0.3935 0.0852 1.0000 Uiso R . . . . .
H121 H 0.1928 0.1757 0.4458 0.0553 1.0000 Uiso R . . . . .
H141 H 0.3463 0.3047 0.7569 0.0511 1.0000 Uiso R . . . . .
H151 H 0.2653 0.3263 0.8139 0.0685 1.0000 Uiso R . . . . .
H161 H 0.1826 0.2193 0.8423 0.0670 1.0000 Uiso R . . . . .
H171 H 0.1675 0.0926 0.8117 0.0642 1.0000 Uiso R . . . . .
H181 H 0.2374 0.0712 0.7517 0.0484 1.0000 Uiso R . . . . .
H201 H 0.5477 0.1474 0.6688 0.0661 1.0000 Uiso R . . . . .
H211 H 0.6977 0.0652 0.6809 0.0745 1.0000 Uiso R . . . . .
H221 H 0.7181 -0.0257 0.7337 0.0548 1.0000 Uiso R . . . . .
H231 H 0.5856 -0.0385 0.7731 0.0683 1.0000 Uiso R . . . . .
H241 H 0.4345 0.0425 0.7622 0.0614 1.0000 Uiso R . . . . .
H261 H 0.4382 0.5771 0.6651 0.0576 1.0000 Uiso R . . . . .
H271 H 0.4954 0.7045 0.6446 0.0813 1.0000 Uiso R . . . . .
H281 H 0.4056 0.7696 0.5888 0.0804 1.0000 Uiso R . . . . .
H291 H 0.2612 0.7099 0.5534 0.0756 1.0000 Uiso R . . . . .
H301 H 0.2034 0.5807 0.5720 0.0575 1.0000 Uiso R . . . . .
H321 H 0.1834 0.6076 0.6742 0.0443 1.0000 Uiso R . . . . .
H331 H 0.0644 0.6209 0.7210 0.0602 1.0000 Uiso R . . . . .
H341 H -0.0040 0.5053 0.7472 0.0582 1.0000 Uiso R . . . . .
H351 H 0.0511 0.3763 0.7308 0.0693 1.0000 Uiso R . . . . .
H361 H 0.1686 0.3614 0.6833 0.0585 1.0000 Uiso R . . . . .
H381 H 0.1929 0.0413 0.4809 0.0756 1.0000 Uiso R . . . . .
H391 H 0.0573 -0.0296 0.4423 0.0954 1.0000 Uiso R . . . . .
H401 H -0.0107 -0.1495 0.4649 0.0803 1.0000 Uiso R . . . . .
H411 H 0.0562 -0.2010 0.5270 0.0654 1.0000 Uiso R . . . . .
H421 H 0.1885 -0.1286 0.5670 0.0504 1.0000 Uiso R . . . . .
H441 H 0.4454 -0.0702 0.5207 0.0399 1.0000 Uiso R . . . . .
H451 H 0.6007 -0.1425 0.5404 0.0463 1.0000 Uiso R . . . . .
H461 H 0.6605 -0.1572 0.6077 0.0552 1.0000 Uiso R . . . . .
H471 H 0.5665 -0.0988 0.6548 0.0599 1.0000 Uiso R . . . . .
H481 H 0.4117 -0.0270 0.6349 0.0480 1.0000 Uiso R . . . . .
H491 H 0.6367 0.2423 0.5831 0.0442 0.7270(19) Uiso R . P 3 2 .
H513 H 0.5993 0.1125 0.6029 0.0958 0.7270(19) Uiso R . P 3 2 .
H511 H 0.7079 0.1071 0.5860 0.0962 0.7270(19) Uiso R . P 3 2 .
H512 H 0.6035 0.0776 0.5598 0.0960 0.7270(19) Uiso R . P 3 2 .
H591 H -0.0744 0.3855 0.6244 0.1430 1.0000 Uiso R . . . . .
H592 H -0.0408 0.4605 0.5987 0.1435 1.0000 Uiso R . . . . .
H593 H -0.1592 0.4296 0.5928 0.1427 1.0000 Uiso R . . . . .
H601 H -0.0662 0.3444 0.5080 0.1301 1.0000 Uiso R . . . . .
H602 H -0.0249 0.4318 0.5234 0.1302 1.0000 Uiso R . . . . .
H603 H -0.1467 0.4124 0.5200 0.1299 1.0000 Uiso R . . . . .
H611 H 0.0110 0.9027 0.6938 0.1094 1.0000 Uiso R . . . . .
H621 H 0.0471 0.7791 0.7273 0.0935 1.0000 Uiso R . . . . .
H631 H 0.2178 0.7297 0.7392 0.0883 1.0000 Uiso R . . . . .
H651 H 0.3176 0.9283 0.6855 0.1274 1.0000 Uiso R . . . . .
H661 H 0.1511 0.9738 0.6728 0.1343 1.0000 Uiso R . . . . .
H672 H 0.4355 0.8134 0.7005 0.2112 1.0000 Uiso R . . . . .
H673 H 0.4284 0.8148 0.7470 0.2110 1.0000 Uiso R . . . . .
H671 H 0.3961 0.7342 0.7218 0.2112 1.0000 Uiso R . . . . .
H5501 H 0.6588 0.3662 0.6221 0.0451 0.408(2) Uiso R . P 1 2 .
H5511 H 0.6042 0.2963 0.6928 0.0513 0.592(2) Uiso R . P 1 1 .
H5603 H 0.6937 0.4509 0.6789 0.0740 0.408(2) Uiso R . P 1 2 .
H5601 H 0.5905 0.4162 0.6939 0.0740 0.408(2) Uiso R . P 1 2 .
H5602 H 0.5812 0.4673 0.6541 0.0740 0.408(2) Uiso R . P 1 2 .
H5611 H 0.6705 0.4186 0.7053 0.0819 0.592(2) Uiso R . P 1 1 .
H5612 H 0.5568 0.4358 0.6823 0.0820 0.592(2) Uiso R . P 1 1 .
H5613 H 0.6582 0.4430 0.6599 0.0823 0.592(2) Uiso R . P 1 1 .
H5702 H 0.7763 0.2939 0.6779 0.0952 0.592(2) Uiso R . P 1 1 .
H5703 H 0.7069 0.2372 0.6466 0.0951 0.592(2) Uiso R . P 1 1 .
H5701 H 0.7394 0.3261 0.6344 0.0949 0.592(2) Uiso R . P 1 1 .
H5711 H 0.7796 0.3196 0.6745 0.0740 0.408(2) Uiso R . P 1 2 .
H5712 H 0.6867 0.2722 0.6916 0.0740 0.408(2) Uiso R . P 1 2 .
H5713 H 0.7217 0.2455 0.6504 0.0741 0.408(2) Uiso R . P 1 2 .
H5201 H -0.0217 0.2245 0.6340 0.0470 0.219(2) Uiso R . P 2 1 .
H5211 H -0.0616 0.1837 0.6209 0.0837 0.781(2) Uiso R . P 2 2 .
H5402 H -0.0624 0.2183 0.6859 0.1160 0.781(2) Uiso R . P 2 2 .
H5401 H 0.0512 0.1787 0.6976 0.1163 0.781(2) Uiso R . P 2 2 .
H5403 H 0.0378 0.2585 0.6703 0.1161 0.781(2) Uiso R . P 2 2 .
H5413 H -0.0246 0.2147 0.7007 0.0590 0.219(2) Uiso R . P 2 1 .
H5411 H 0.0487 0.1261 0.7011 0.0590 0.219(2) Uiso R . P 2 1 .
H5412 H 0.1052 0.2187 0.6913 0.0589 0.219(2) Uiso R . P 2 1 .
H5301 H -0.1270 0.1111 0.6621 0.0630 0.219(2) Uiso R . P 2 1 .
H5302 H -0.0674 0.0603 0.6321 0.0631 0.219(2) Uiso R . P 2 1 .
H5303 H -0.1425 0.1337 0.6166 0.0630 0.219(2) Uiso R . P 2 1 .
H5313 H -0.1113 0.0834 0.6689 0.1170 0.781(2) Uiso R . P 2 2 .
H5311 H -0.0068 0.0368 0.6617 0.1170 0.781(2) Uiso R . P 2 2 .
H5312 H -0.0978 0.0510 0.6256 0.1173 0.781(2) Uiso R . P 2 2 .
H521 H 0.5368 0.2879 0.5139 0.0500 0.2730(19) Uiso R . P 3 1 .
H531 H 0.8056 0.1726 0.5497 0.0570 0.2730(19) Uiso R . P 3 1 .
H551 H 0.5406 0.0928 0.5859 0.0529 0.2730(19) Uiso R . P 3 1 .
H541 H 0.7124 0.0853 0.5846 0.0600 0.2730(19) Uiso R . P 3 1 .
H5002 H 0.6591 0.2721 0.5164 0.0809 0.7270(19) Uiso R . P 3 2 .
H5001 H 0.7515 0.2173 0.5366 0.0813 0.7270(19) Uiso R . P 3 2 .
H5003 H 0.6598 0.1775 0.5073 0.0810 0.7270(19) Uiso R . P 3 2 .
H5011 H 0.7082 0.2724 0.5147 0.0559 0.2730(19) Uiso R . P 3 1 .
H581 H -0.1101 0.3178 0.5681 0.0934 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.065650(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.383(6) yes
C1 . C6 . 1.388(5) yes
C1 . P1 . 1.796(4) yes
C2 . C3 . 1.389(6) yes
C2 . H21 . 0.934 no
C3 . C4 . 1.362(7) yes
C3 . H31 . 0.944 no
C4 . C5 . 1.367(8) yes
C4 . H41 . 0.929 no
C5 . C6 . 1.394(7) yes
C5 . H51 . 0.928 no
C6 . H61 . 0.935 no
C7 . C8 . 1.384(6) yes
C7 . C12 . 1.369(6) yes
C7 . P1 . 1.796(4) yes
C8 . C9 . 1.366(7) yes
C8 . H81 . 0.937 no
C9 . C10 . 1.346(9) yes
C9 . H91 . 0.940 no
C10 . C11 . 1.390(9) yes
C10 . H101 . 0.933 no
C11 . C12 . 1.398(6) yes
C11 . H111 . 0.936 no
C12 . H121 . 0.938 no
C13 . C14 . 1.397(5) yes
C13 . C18 . 1.394(5) yes
C13 . P2 . 1.800(3) yes
C14 . C15 . 1.390(5) yes
C14 . H141 . 0.935 no
C15 . C16 . 1.367(7) yes
C15 . H151 . 0.934 no
C16 . C17 . 1.378(7) yes
C16 . H161 . 0.938 no
C17 . C18 . 1.385(6) yes
C17 . H171 . 0.935 no
C18 . H181 . 0.943 no
C19 . C20 . 1.388(5) yes
C19 . C24 . 1.384(5) yes
C19 . P2 . 1.801(4) yes
C20 . C21 . 1.377(6) yes
C20 . H201 . 0.948 no
C21 . C22 . 1.373(6) yes
C21 . H211 . 0.933 no
C22 . C23 . 1.333(6) yes
C22 . H221 . 0.949 no
C23 . C24 . 1.385(6) yes
C23 . H231 . 0.938 no
C24 . H241 . 0.943 no
C25 . C26 . 1.390(6) yes
C25 . C30 . 1.398(6) yes
C25 . P3 . 1.795(4) yes
C26 . C27 . 1.396(6) yes
C26 . H261 . 0.944 no
C27 . C28 . 1.378(8) yes
C27 . H271 . 0.933 no
C28 . C29 . 1.354(8) yes
C28 . H281 . 0.938 no
C29 . C30 . 1.372(6) yes
C29 . H291 . 0.947 no
C30 . H301 . 0.947 no
C31 . C32 . 1.380(5) yes
C31 . C36 . 1.386(5) yes
C31 . P3 . 1.805(3) yes
C32 . C33 . 1.386(5) yes
C32 . H321 . 0.937 no
C33 . C34 . 1.365(6) yes
C33 . H331 . 0.938 no
C34 . C35 . 1.374(6) yes
C34 . H341 . 0.921 no
C35 . C36 . 1.392(6) yes
C35 . H351 . 0.940 no
C36 . H361 . 0.944 no
C37 . C38 . 1.373(6) yes
C37 . C42 . 1.394(6) yes
C37 . P4 . 1.794(4) yes
C38 . C39 . 1.387(7) yes
C38 . H381 . 0.942 no
C39 . C40 . 1.366(8) yes
C39 . H391 . 0.932 no
C40 . C41 . 1.382(7) yes
C40 . H401 . 0.940 no
C41 . C42 . 1.378(6) yes
C41 . H411 . 0.942 no
C42 . H421 . 0.942 no
C43 . C44 . 1.388(5) yes
C43 . C48 . 1.391(5) yes
C43 . P4 . 1.794(4) yes
C44 . C45 . 1.380(5) yes
C44 . H441 . 0.934 no
C45 . C46 . 1.377(6) yes
C45 . H451 . 0.935 no
C46 . C47 . 1.380(6) yes
C46 . H461 . 0.939 no
C47 . C48 . 1.375(6) yes
C47 . H471 . 0.935 no
C48 . H481 . 0.918 no
C49 . C51 . 1.492(9) yes
C49 . C500 . 1.532(8) yes
C49 . O50 . 1.380(6) yes
C49 . H491 . 0.984 no
C51 . H513 . 0.960 no
C51 . H511 . 0.958 no
C51 . H512 . 0.962 no
C58 . C59 . 1.427(8) yes
C58 . C60 . 1.482(8) yes
C58 . O8 . 1.388(5) yes
C58 . H581 . 0.950 no
C59 . H591 . 0.963 no
C59 . H592 . 0.957 no
C59 . H593 . 0.959 no
C60 . H601 . 0.965 no
C60 . H602 . 0.959 no
C60 . H603 . 0.961 no
C61 . C62 . 1.366(9) yes
C61 . C66 . 1.368(10) yes
C61 . H611 . 0.948 no
C62 . C63 . 1.352(9) yes
C62 . H621 . 0.953 no
C63 . C64 . 1.360(9) yes
C63 . H631 . 0.940 no
C64 . C65 . 1.414(11) yes
C64 . C67 . 1.442(11) yes
C65 . C66 . 1.300(11) yes
C65 . H651 . 0.935 no
C66 . H661 . 0.936 no
C67 . H672 . 0.970 no
C67 . H673 . 0.971 no
C67 . H671 . 0.968 no
P1 . O9 . 1.516(2) yes
P1 . O10 . 1.515(2) yes
P1 . Ti1 . 3.1780(10) yes
P1 . Ti4 . 3.2213(9) yes
P2 . O11 . 1.516(2) yes
P2 . O12 . 1.506(2) yes
P2 . Ti2 . 3.2053(9) yes
P2 . Ti3 . 3.2261(9) yes
P3 . O13 . 1.513(2) yes
P3 . O14 . 1.518(2) yes
P3 . Ti3 . 3.2178(10) yes
P3 . Ti4 . 3.2091(10) yes
P4 . O15 . 1.516(3) yes
P4 . O16 . 1.523(2) yes
P4 . Ti2 . 3.2061(10) yes
O1 . Ti1 . 1.939(2) yes
O1 . Ti2 . 2.124(2) yes
O1 . Ti3 . 1.926(2) yes
O2 . Ti2 . 1.935(2) yes
O2 . Ti3 . 2.115(2) yes
O2 . Ti4 . 1.935(2) yes
O3 . Ti1 . 1.954(2) yes
O3 . Ti3 . 1.888(2) yes
O3 . Ti4 . 2.147(2) yes
O4 . Ti1 . 2.138(2) yes
O4 . Ti2 . 1.923(2) yes
O4 . Ti4 . 1.911(2) yes
O6 . Ti2 . 1.798(2) yes
O6 . C520 . 1.392(6) yes
O6 . Ti2 . 1.798(2) yes
O6 . C521 . 1.384(4) yes
O7 . Ti3 . 1.797(2) yes
O7 . C551 . 1.423(4) yes
O7 . Ti3 . 1.797(2) yes
O7 . C550 . 1.422(5) yes
O8 . Ti4 . 1.792(2) yes
O9 . Ti1 . 2.022(2) yes
O10 . Ti4 . 2.019(2) yes
O11 . Ti2 . 2.033(2) yes
O12 . Ti3 . 2.064(2) yes
O13 . Ti3 . 2.057(2) yes
O14 . Ti4 . 2.029(2) yes
O15 . Ti1 . 2.032(3) yes
O16 . Ti2 . 2.016(2) yes
Ti1 . Ti2 . 3.0744(8) yes
Ti1 . Ti3 . 2.9059(8) yes
Ti1 . Ti4 . 3.0735(8) yes
Ti1 . N51 . 1.886(8) yes
Ti1 . Ti2 . 3.0744(8) yes
Ti1 . Ti3 . 2.9059(8) yes
Ti1 . Ti4 . 3.0735(8) yes
Ti1 . O50 . 1.858(4) yes
Ti2 . Ti3 . 3.0910(8) yes
Ti2 . Ti4 . 2.9067(8) yes
Ti3 . Ti4 . 3.0783(7) yes
C550 . C560 . 1.489(6) yes
C550 . C571 . 1.496(6) yes
C550 . H5501 . 0.979 no
C551 . C561 . 1.483(6) yes
C551 . C570 . 1.497(6) yes
C551 . H5511 . 0.991 no
C560 . H5603 . 0.964 no
C560 . H5601 . 0.963 no
C560 . H5602 . 0.959 no
C561 . H5611 . 0.953 no
C561 . H5612 . 0.959 no
C561 . H5613 . 0.963 no
C570 . H5702 . 0.967 no
C570 . H5703 . 0.964 no
C570 . H5701 . 0.961 no
C571 . H5711 . 0.968 no
C571 . H5712 . 0.964 no
C571 . H5713 . 0.964 no
C520 . C541 . 1.500(6) yes
C520 . C530 . 1.496(6) yes
C520 . H5201 . 0.985 no
C521 . C540 . 1.490(5) yes
C521 . C531 . 1.505(5) yes
C521 . H5211 . 1.010 no
C540 . H5402 . 0.961 no
C540 . H5401 . 0.963 no
C540 . H5403 . 0.957 no
C541 . H5413 . 1.035 no
C541 . H5411 . 1.035 no
C541 . H5412 . 1.034 no
C530 . H5301 . 0.961 no
C530 . H5302 . 0.962 no
C530 . H5303 . 0.960 no
C531 . H5313 . 0.963 no
C531 . H5311 . 0.961 no
C531 . H5312 . 0.964 no
C52 . C501 . 1.318(5) yes
C52 . N51 . 1.408(5) yes
C52 . H521 . 0.929 no
C53 . C54 . 1.330(5) yes
C53 . C501 . 1.333(5) yes
C53 . H531 . 0.935 no
C55 . C54 . 1.316(5) yes
C55 . N51 . 1.413(5) yes
C55 . H551 . 0.936 no
C54 . H541 . 0.934 no
C500 . H5002 . 0.957 no
C500 . H5001 . 0.955 no
C500 . H5003 . 0.957 no
C501 . H5011 . 0.930 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 119.6(4) yes
C2 . C1 . P1 . 119.3(3) yes
C6 . C1 . P1 . 121.1(3) yes
C1 . C2 . C3 . 119.8(4) yes
C1 . C2 . H21 . 119.5 no
C3 . C2 . H21 . 120.7 no
C2 . C3 . C4 . 121.0(5) yes
C2 . C3 . H31 . 119.8 no
C4 . C3 . H31 . 119.2 no
C3 . C4 . C5 . 119.5(5) yes
C3 . C4 . H41 . 121.0 no
C5 . C4 . H41 . 119.5 no
C4 . C5 . C6 . 121.1(5) yes
C4 . C5 . H51 . 119.2 no
C6 . C5 . H51 . 119.7 no
C5 . C6 . C1 . 119.1(5) yes
C5 . C6 . H61 . 120.9 no
C1 . C6 . H61 . 119.9 no
C8 . C7 . C12 . 119.0(4) yes
C8 . C7 . P1 . 119.1(3) yes
C12 . C7 . P1 . 121.8(3) yes
C7 . C8 . C9 . 121.5(6) yes
C7 . C8 . H81 . 118.9 no
C9 . C8 . H81 . 119.6 no
C8 . C9 . C10 . 119.7(5) yes
C8 . C9 . H91 . 121.0 no
C10 . C9 . H91 . 119.3 no
C9 . C10 . C11 . 120.7(5) yes
C9 . C10 . H101 . 119.8 no
C11 . C10 . H101 . 119.5 no
C10 . C11 . C12 . 119.3(5) yes
C10 . C11 . H111 . 120.8 no
C12 . C11 . H111 . 119.9 no
C11 . C12 . C7 . 119.7(5) yes
C11 . C12 . H121 . 121.5 no
C7 . C12 . H121 . 118.8 no
C14 . C13 . C18 . 119.3(3) yes
C14 . C13 . P2 . 119.6(3) yes
C18 . C13 . P2 . 121.0(3) yes
C13 . C14 . C15 . 119.6(4) yes
C13 . C14 . H141 . 119.9 no
C15 . C14 . H141 . 120.5 no
C14 . C15 . C16 . 120.6(4) yes
C14 . C15 . H151 . 119.4 no
C16 . C15 . H151 . 120.0 no
C15 . C16 . C17 . 120.3(4) yes
C15 . C16 . H161 . 120.0 no
C17 . C16 . H161 . 119.7 no
C16 . C17 . C18 . 120.2(4) yes
C16 . C17 . H171 . 119.3 no
C18 . C17 . H171 . 120.6 no
C13 . C18 . C17 . 120.0(4) yes
C13 . C18 . H181 . 119.3 no
C17 . C18 . H181 . 120.7 no
C20 . C19 . C24 . 117.0(3) yes
C20 . C19 . P2 . 118.5(3) yes
C24 . C19 . P2 . 124.5(3) yes
C19 . C20 . C21 . 120.9(4) yes
C19 . C20 . H201 . 119.2 no
C21 . C20 . H201 . 119.9 no
C20 . C21 . C22 . 120.2(4) yes
C20 . C21 . H211 . 120.0 no
C22 . C21 . H211 . 119.8 no
C21 . C22 . C23 . 120.1(4) yes
C21 . C22 . H221 . 119.6 no
C23 . C22 . H221 . 120.3 no
C22 . C23 . C24 . 120.5(4) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 119.4 no
C23 . C24 . C19 . 121.2(4) yes
C23 . C24 . H241 . 119.8 no
C19 . C24 . H241 . 118.9 no
C26 . C25 . C30 . 119.1(4) yes
C26 . C25 . P3 . 121.6(3) yes
C30 . C25 . P3 . 119.2(3) yes
C25 . C26 . C27 . 119.1(4) yes
C25 . C26 . H261 . 120.4 no
C27 . C26 . H261 . 120.5 no
C26 . C27 . C28 . 120.3(5) yes
C26 . C27 . H271 . 118.9 no
C28 . C27 . H271 . 120.8 no
C27 . C28 . C29 . 120.6(5) yes
C27 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 119.1 no
C28 . C29 . C30 . 120.4(5) yes
C28 . C29 . H291 . 119.0 no
C30 . C29 . H291 . 120.6 no
C25 . C30 . C29 . 120.5(5) yes
C25 . C30 . H301 . 118.9 no
C29 . C30 . H301 . 120.6 no
C32 . C31 . C36 . 119.6(3) yes
C32 . C31 . P3 . 123.5(3) yes
C36 . C31 . P3 . 116.9(3) yes
C31 . C32 . C33 . 120.2(4) yes
C31 . C32 . H321 . 119.1 no
C33 . C32 . H321 . 120.7 no
C32 . C33 . C34 . 120.3(4) yes
C32 . C33 . H331 . 119.9 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C35 . 119.9(4) yes
C33 . C34 . H341 . 120.0 no
C35 . C34 . H341 . 120.0 no
C34 . C35 . C36 . 120.5(4) yes
C34 . C35 . H351 . 119.6 no
C36 . C35 . H351 . 119.9 no
C35 . C36 . C31 . 119.4(4) yes
C35 . C36 . H361 . 120.5 no
C31 . C36 . H361 . 120.1 no
C38 . C37 . C42 . 119.1(4) yes
C38 . C37 . P4 . 120.8(3) yes
C42 . C37 . P4 . 119.9(3) yes
C37 . C38 . C39 . 119.8(5) yes
C37 . C38 . H381 . 119.6 no
C39 . C38 . H381 . 120.6 no
C38 . C39 . C40 . 121.0(5) yes
C38 . C39 . H391 . 119.5 no
C40 . C39 . H391 . 119.6 no
C39 . C40 . C41 . 119.7(5) yes
C39 . C40 . H401 . 120.3 no
C41 . C40 . H401 . 120.0 no
C40 . C41 . C42 . 119.7(5) yes
C40 . C41 . H411 . 119.5 no
C42 . C41 . H411 . 120.8 no
C37 . C42 . C41 . 120.6(4) yes
C37 . C42 . H421 . 119.3 no
C41 . C42 . H421 . 120.0 no
C44 . C43 . C48 . 118.9(3) yes
C44 . C43 . P4 . 120.1(3) yes
C48 . C43 . P4 . 120.6(3) yes
C43 . C44 . C45 . 121.1(3) yes
C43 . C44 . H441 . 119.6 no
C45 . C44 . H441 . 119.4 no
C44 . C45 . C46 . 119.2(3) yes
C44 . C45 . H451 . 120.6 no
C46 . C45 . H451 . 120.2 no
C45 . C46 . C47 . 120.4(4) yes
C45 . C46 . H461 . 119.9 no
C47 . C46 . H461 . 119.8 no
C46 . C47 . C48 . 120.5(4) yes
C46 . C47 . H471 . 119.8 no
C48 . C47 . H471 . 119.6 no
C43 . C48 . C47 . 119.9(3) yes
C43 . C48 . H481 . 119.2 no
C47 . C48 . H481 . 120.9 no
C51 . C49 . C500 . 113.0(5) yes
C51 . C49 . O50 . 110.6(5) yes
C500 . C49 . O50 . 109.3(5) yes
C51 . C49 . H491 . 108.7 no
C500 . C49 . H491 . 107.4 no
O50 . C49 . H491 . 107.7 no
C49 . C51 . H513 . 109.3 no
C49 . C51 . H511 . 111.0 no
H513 . C51 . H511 . 108.7 no
C49 . C51 . H512 . 108.8 no
H513 . C51 . H512 . 109.5 no
H511 . C51 . H512 . 109.5 no
C59 . C58 . C60 . 120.6(6) yes
C59 . C58 . O8 . 114.1(5) yes
C60 . C58 . O8 . 110.8(4) yes
C59 . C58 . H581 . 102.3 no
C60 . C58 . H581 . 103.2 no
O8 . C58 . H581 . 103.2 no
C58 . C59 . H591 . 110.7 no
C58 . C59 . H592 . 105.5 no
H591 . C59 . H592 . 111.3 no
C58 . C59 . H593 . 108.1 no
H591 . C59 . H593 . 111.0 no
H592 . C59 . H593 . 110.1 no
C58 . C60 . H601 . 110.3 no
C58 . C60 . H602 . 106.6 no
H601 . C60 . H602 . 110.2 no
C58 . C60 . H603 . 109.0 no
H601 . C60 . H603 . 111.3 no
H602 . C60 . H603 . 109.2 no
C62 . C61 . C66 . 117.2(8) yes
C62 . C61 . H611 . 121.8 no
C66 . C61 . H611 . 121.0 no
C61 . C62 . C63 . 121.8(6) yes
C61 . C62 . H621 . 118.6 no
C63 . C62 . H621 . 119.6 no
C62 . C63 . C64 . 121.0(7) yes
C62 . C63 . H631 . 120.1 no
C64 . C63 . H631 . 118.9 no
C63 . C64 . C65 . 116.1(7) yes
C63 . C64 . C67 . 122.9(9) yes
C65 . C64 . C67 . 121.0(8) yes
C64 . C65 . C66 . 122.0(7) yes
C64 . C65 . H651 . 118.2 no
C66 . C65 . H651 . 119.8 no
C61 . C66 . C65 . 121.9(8) yes
C61 . C66 . H661 . 118.6 no
C65 . C66 . H661 . 119.5 no
C64 . C67 . H672 . 109.2 no
C64 . C67 . H673 . 109.9 no
H672 . C67 . H673 . 109.7 no
C64 . C67 . H671 . 108.5 no
H672 . C67 . H671 . 109.7 no
H673 . C67 . H671 . 109.9 no
C7 . P1 . C1 . 107.64(17) yes
C7 . P1 . O9 . 107.44(16) yes
C1 . P1 . O9 . 110.51(15) yes
C7 . P1 . O10 . 107.88(15) yes
C1 . P1 . O10 . 108.03(16) yes
O9 . P1 . O10 . 115.07(12) yes
C7 . P1 . Ti1 . 127.14(13) yes
C1 . P1 . Ti1 . 116.25(12) yes
O9 . P1 . Ti1 . 30.42(8) yes
O10 . P1 . Ti1 . 85.61(9) yes
C7 . P1 . Ti4 . 121.28(12) yes
C1 . P1 . Ti4 . 120.05(12) yes
O9 . P1 . Ti4 . 86.82(8) yes
O10 . P1 . Ti4 . 28.30(8) yes
Ti1 . P1 . Ti4 . 57.404(19) yes
C19 . P2 . C13 . 108.23(15) yes
C19 . P2 . O11 . 109.07(15) yes
C13 . P2 . O11 . 107.54(14) yes
C19 . P2 . O12 . 107.94(15) yes
C13 . P2 . O12 . 108.80(15) yes
O11 . P2 . O12 . 115.08(12) yes
C19 . P2 . Ti2 . 119.90(11) yes
C13 . P2 . Ti2 . 122.45(11) yes
O11 . P2 . Ti2 . 29.72(8) yes
O12 . P2 . Ti2 . 85.43(8) yes
C19 . P2 . Ti3 . 110.55(11) yes
C13 . P2 . Ti3 . 130.91(13) yes
O11 . P2 . Ti3 . 86.95(9) yes
O12 . P2 . Ti3 . 30.00(8) yes
Ti2 . P2 . Ti3 . 57.450(19) yes
C31 . P3 . C25 . 107.86(16) yes
C31 . P3 . O13 . 108.52(14) yes
C25 . P3 . O13 . 110.43(15) yes
C31 . P3 . O14 . 108.12(14) yes
C25 . P3 . O14 . 106.54(15) yes
O13 . P3 . O14 . 115.13(13) yes
C31 . P3 . Ti3 . 118.50(12) yes
C25 . P3 . Ti3 . 125.76(12) yes
O13 . P3 . Ti3 . 30.22(8) yes
O14 . P3 . Ti3 . 85.06(9) yes
C31 . P3 . Ti4 . 110.95(12) yes
C25 . P3 . Ti4 . 128.83(12) yes
O13 . P3 . Ti4 . 87.37(9) yes
O14 . P3 . Ti4 . 29.42(9) yes
Ti3 . P3 . Ti4 . 57.235(19) yes
C37 . P4 . C43 . 109.03(16) yes
C37 . P4 . O15 . 108.65(16) yes
C43 . P4 . O15 . 107.11(15) yes
C37 . P4 . O16 . 108.14(15) yes
C43 . P4 . O16 . 108.20(14) yes
O15 . P4 . O16 . 115.57(13) yes
C37 . P4 . Ti2 . 119.94(11) yes
C43 . P4 . Ti2 . 121.46(11) yes
O15 . P4 . Ti2 . 86.51(9) yes
O16 . P4 . Ti2 . 29.09(9) yes
Ti1 . O1 . Ti2 . 98.22(9) yes
Ti1 . O1 . Ti3 . 97.50(10) yes
Ti2 . O1 . Ti3 . 99.38(9) yes
Ti2 . O2 . Ti3 . 99.39(9) yes
Ti2 . O2 . Ti4 . 97.36(9) yes
Ti3 . O2 . Ti4 . 98.83(9) yes
Ti1 . O3 . Ti3 . 98.27(10) yes
Ti1 . O3 . Ti4 . 96.97(9) yes
Ti3 . O3 . Ti4 . 99.23(9) yes
Ti1 . O4 . Ti2 . 98.25(9) yes
Ti1 . O4 . Ti4 . 98.61(10) yes
Ti2 . O4 . Ti4 . 98.60(9) yes
Ti2 . O6 . C520 . 144.2(4) yes
Ti2 . O6 . C521 . 157.6(2) yes
Ti3 . O7 . C551 . 140.8(2) yes
Ti3 . O7 . C550 . 162.4(3) yes
C58 . O8 . Ti4 . 152.0(4) yes
P1 . O9 . Ti1 . 127.27(13) yes
P1 . O10 . Ti4 . 130.87(13) yes
P2 . O11 . Ti2 . 128.58(14) yes
P2 . O12 . Ti3 . 128.60(13) yes
P3 . O13 . Ti3 . 128.06(13) yes
P3 . O14 . Ti4 . 129.02(13) yes
P4 . O15 . Ti1 . 126.91(13) yes
P4 . O16 . Ti2 . 129.37(14) yes
O4 . Ti1 . O15 . 82.81(9) yes
O4 . Ti1 . O9 . 88.37(9) yes
O15 . Ti1 . O9 . 90.92(10) yes
O4 . Ti1 . O3 . 81.15(9) yes
O15 . Ti1 . O3 . 163.82(9) yes
O9 . Ti1 . O3 . 90.70(9) yes
O4 . Ti1 . O1 . 80.73(8) yes
O15 . Ti1 . O1 . 95.14(9) yes
O9 . Ti1 . O1 . 166.75(9) yes
O3 . Ti1 . O1 . 80.24(9) yes
O4 . Ti1 . P1 . 75.02(6) yes
O15 . Ti1 . P1 . 106.47(7) yes
O9 . Ti1 . P1 . 22.31(6) yes
O3 . Ti1 . P1 . 71.27(6) yes
O1 . Ti1 . P1 . 144.85(7) yes
O4 . Ti1 . Ti2 . 38.25(6) yes
O15 . Ti1 . Ti2 . 82.66(7) yes
O9 . Ti1 . Ti2 . 126.61(7) yes
O3 . Ti1 . Ti2 . 83.46(6) yes
O1 . Ti1 . Ti2 . 43.14(6) yes
O4 . Ti1 . Ti3 . 84.57(6) yes
O15 . Ti1 . Ti3 . 135.94(7) yes
O9 . Ti1 . Ti3 . 130.72(7) yes
O3 . Ti1 . Ti3 . 40.02(6) yes
O1 . Ti1 . Ti3 . 41.08(7) yes
O4 . Ti1 . Ti4 . 37.93(6) yes
O15 . Ti1 . Ti4 . 120.41(7) yes
O9 . Ti1 . Ti4 . 83.53(6) yes
O3 . Ti1 . Ti4 . 43.90(6) yes
O1 . Ti1 . Ti4 . 83.24(6) yes
O4 . Ti1 . N51 . 167.9(3) yes
O15 . Ti1 . N51 . 86.8(3) yes
O9 . Ti1 . N51 . 98.1(3) yes
O3 . Ti1 . N51 . 108.9(3) yes
O1 . Ti1 . N51 . 94.0(3) yes
P1 . Ti1 . Ti2 . 111.74(3) yes
P1 . Ti1 . Ti3 . 110.63(3) yes
Ti2 . Ti1 . Ti3 . 62.171(18) yes
P1 . Ti1 . Ti4 . 62.01(2) yes
Ti2 . Ti1 . Ti4 . 56.432(18) yes
Ti3 . Ti1 . Ti4 . 61.895(18) yes
P1 . Ti1 . N51 . 114.2(4) yes
Ti2 . Ti1 . N51 . 134.0(3) yes
Ti3 . Ti1 . N51 . 98.7(3) yes
Ti4 . Ti1 . N51 . 152.8(3) yes
O4 . Ti1 . O15 . 82.81(9) yes
O4 . Ti1 . O9 . 88.37(9) yes
O15 . Ti1 . O9 . 90.92(10) yes
O4 . Ti1 . O3 . 81.15(9) yes
O15 . Ti1 . O3 . 163.82(9) yes
O9 . Ti1 . O3 . 90.70(9) yes
O4 . Ti1 . O1 . 80.73(8) yes
O15 . Ti1 . O1 . 95.14(9) yes
O9 . Ti1 . O1 . 166.75(9) yes
O3 . Ti1 . O1 . 80.24(9) yes
O4 . Ti1 . P1 . 75.02(6) yes
O15 . Ti1 . P1 . 106.47(7) yes
O9 . Ti1 . P1 . 22.31(6) yes
O3 . Ti1 . P1 . 71.27(6) yes
O1 . Ti1 . P1 . 144.85(7) yes
O4 . Ti1 . Ti2 . 38.25(6) yes
O15 . Ti1 . Ti2 . 82.66(7) yes
O9 . Ti1 . Ti2 . 126.61(7) yes
O3 . Ti1 . Ti2 . 83.46(6) yes
O1 . Ti1 . Ti2 . 43.14(6) yes
O4 . Ti1 . Ti3 . 84.57(6) yes
O15 . Ti1 . Ti3 . 135.94(7) yes
O9 . Ti1 . Ti3 . 130.72(7) yes
O3 . Ti1 . Ti3 . 40.02(6) yes
O1 . Ti1 . Ti3 . 41.08(7) yes
O4 . Ti1 . Ti4 . 37.93(6) yes
O15 . Ti1 . Ti4 . 120.41(7) yes
O9 . Ti1 . Ti4 . 83.53(6) yes
O3 . Ti1 . Ti4 . 43.90(6) yes
O1 . Ti1 . Ti4 . 83.24(6) yes
O4 . Ti1 . O50 . 177.04(15) yes
O15 . Ti1 . O50 . 96.33(16) yes
O9 . Ti1 . O50 . 94.48(15) yes
O3 . Ti1 . O50 . 99.58(15) yes
O1 . Ti1 . O50 . 96.54(14) yes
P1 . Ti1 . Ti2 . 111.74(3) yes
P1 . Ti1 . Ti3 . 110.63(3) yes
Ti2 . Ti1 . Ti3 . 62.171(18) yes
P1 . Ti1 . Ti4 . 62.01(2) yes
Ti2 . Ti1 . Ti4 . 56.432(18) yes
Ti3 . Ti1 . Ti4 . 61.895(18) yes
P1 . Ti1 . O50 . 107.94(14) yes
Ti2 . Ti1 . O50 . 138.87(13) yes
Ti3 . Ti1 . O50 . 94.14(13) yes
Ti4 . Ti1 . O50 . 143.19(14) yes
Ti1 . Ti2 . O1 . 38.63(6) yes
Ti1 . Ti2 . O11 . 122.62(7) yes
O1 . Ti2 . O11 . 84.18(8) yes
Ti1 . Ti2 . O16 . 81.89(6) yes
O1 . Ti2 . O16 . 85.33(9) yes
O11 . Ti2 . O16 . 91.30(9) yes
Ti1 . Ti2 . O2 . 83.04(6) yes
O1 . Ti2 . O2 . 79.94(8) yes
O11 . Ti2 . O2 . 92.84(9) yes
O16 . Ti2 . O2 . 164.20(9) yes
Ti1 . Ti2 . O4 . 43.50(7) yes
O1 . Ti2 . O4 . 81.46(9) yes
O11 . Ti2 . O4 . 165.13(9) yes
O16 . Ti2 . O4 . 91.36(9) yes
O2 . Ti2 . O4 . 80.90(9) yes
Ti1 . Ti2 . P2 . 107.27(2) yes
O1 . Ti2 . P2 . 69.27(6) yes
O11 . Ti2 . P2 . 21.70(7) yes
O16 . Ti2 . P2 . 105.06(7) yes
O2 . Ti2 . P2 . 75.04(6) yes
Ti1 . Ti2 . P4 . 60.84(2) yes
O1 . Ti2 . P4 . 71.98(6) yes
O11 . Ti2 . P4 . 106.13(7) yes
O16 . Ti2 . P4 . 21.54(6) yes
O2 . Ti2 . P4 . 143.88(6) yes
Ti1 . Ti2 . O6 . 145.11(8) yes
O1 . Ti2 . O6 . 175.90(10) yes
O11 . Ti2 . O6 . 92.21(10) yes
O16 . Ti2 . O6 . 96.73(10) yes
O2 . Ti2 . O6 . 98.34(10) yes
Ti1 . Ti2 . Ti3 . 56.239(18) yes
O1 . Ti2 . Ti3 . 37.93(6) yes
O11 . Ti2 . Ti3 . 83.14(7) yes
O16 . Ti2 . Ti3 . 123.23(7) yes
O2 . Ti2 . Ti3 . 42.47(6) yes
Ti1 . Ti2 . Ti4 . 61.769(19) yes
O1 . Ti2 . Ti4 . 84.63(6) yes
O11 . Ti2 . Ti4 . 134.08(7) yes
O16 . Ti2 . Ti4 . 131.82(7) yes
O2 . Ti2 . Ti4 . 41.32(6) yes
O4 . Ti2 . P2 . 144.67(7) yes
O4 . Ti2 . P4 . 72.98(7) yes
P2 . Ti2 . P4 . 113.87(3) yes
O4 . Ti2 . O6 . 102.00(10) yes
P2 . Ti2 . O6 . 106.72(8) yes
P4 . Ti2 . O6 . 111.03(8) yes
O4 . Ti2 . Ti3 . 83.17(7) yes
P2 . Ti2 . Ti3 . 61.61(2) yes
P4 . Ti2 . Ti3 . 108.64(2) yes
O6 . Ti2 . Ti3 . 139.76(8) yes
O4 . Ti2 . Ti4 . 40.54(7) yes
P2 . Ti2 . Ti4 . 114.86(3) yes
P4 . Ti2 . Ti4 . 112.27(2) yes
O6 . Ti2 . Ti4 . 96.55(8) yes
Ti3 . Ti2 . Ti4 . 61.669(19) yes
Ti2 . Ti3 . Ti1 . 61.590(19) yes
Ti2 . Ti3 . O2 . 38.14(6) yes
Ti1 . Ti3 . O2 . 84.56(6) yes
Ti2 . Ti3 . O12 . 80.80(6) yes
Ti1 . Ti3 . O12 . 131.68(7) yes
O2 . Ti3 . O12 . 83.05(8) yes
Ti2 . Ti3 . O13 . 122.63(6) yes
Ti1 . Ti3 . O13 . 133.91(7) yes
O2 . Ti3 . O13 . 84.61(8) yes
O12 . Ti3 . O13 . 91.00(9) yes
Ti2 . Ti3 . O1 . 42.69(6) yes
Ti1 . Ti3 . O1 . 41.43(6) yes
O2 . Ti3 . O1 . 80.37(8) yes
O12 . Ti3 . O1 . 90.40(9) yes
O13 . Ti3 . O1 . 164.64(9) yes
Ti2 . Ti3 . O3 . 84.01(7) yes
Ti1 . Ti3 . O3 . 41.71(7) yes
O2 . Ti3 . O3 . 81.43(8) yes
O12 . Ti3 . O3 . 163.74(9) yes
O13 . Ti3 . O3 . 92.36(9) yes
Ti2 . Ti3 . P3 . 106.51(2) yes
Ti1 . Ti3 . P3 . 115.11(2) yes
O2 . Ti3 . P3 . 69.02(6) yes
O12 . Ti3 . P3 . 103.40(7) yes
O13 . Ti3 . P3 . 21.72(6) yes
Ti2 . Ti3 . P2 . 60.94(2) yes
Ti1 . Ti3 . P2 . 111.01(3) yes
O2 . Ti3 . P2 . 72.66(6) yes
O12 . Ti3 . P2 . 21.40(6) yes
O13 . Ti3 . P2 . 108.07(6) yes
Ti2 . Ti3 . O7 . 143.81(8) yes
Ti1 . Ti3 . O7 . 100.80(8) yes
O2 . Ti3 . O7 . 174.39(9) yes
O12 . Ti3 . O7 . 92.08(10) yes
O13 . Ti3 . O7 . 92.72(10) yes
Ti2 . Ti3 . Ti4 . 56.218(18) yes
Ti1 . Ti3 . Ti4 . 61.730(19) yes
O2 . Ti3 . Ti4 . 38.40(5) yes
O12 . Ti3 . Ti4 . 121.40(6) yes
O13 . Ti3 . Ti4 . 82.90(6) yes
O1 . Ti3 . O3 . 82.25(9) yes
O1 . Ti3 . P3 . 144.22(7) yes
O3 . Ti3 . P3 . 75.44(7) yes
O1 . Ti3 . P2 . 70.48(6) yes
O3 . Ti3 . P2 . 144.85(7) yes
P3 . Ti3 . P2 . 115.00(3) yes
O1 . Ti3 . O7 . 102.52(10) yes
O3 . Ti3 . O7 . 103.64(10) yes
P3 . Ti3 . O7 . 109.65(8) yes
P2 . Ti3 . O7 . 103.62(8) yes
O1 . Ti3 . Ti4 . 83.32(6) yes
O3 . Ti3 . Ti4 . 43.51(6) yes
P3 . Ti3 . Ti4 . 61.24(2) yes
P2 . Ti3 . Ti4 . 109.63(2) yes
O7 . Ti3 . Ti4 . 146.19(8) yes
Ti3 . Ti4 . Ti1 . 56.375(18) yes
Ti3 . Ti4 . O3 . 37.26(5) yes
Ti1 . Ti4 . O3 . 39.12(6) yes
Ti3 . Ti4 . Ti2 . 62.113(18) yes
Ti1 . Ti4 . Ti2 . 61.799(19) yes
O3 . Ti4 . Ti2 . 84.68(6) yes
Ti3 . Ti4 . O14 . 81.83(6) yes
Ti1 . Ti4 . O14 . 123.53(7) yes
O3 . Ti4 . O14 . 84.48(9) yes
Ti2 . Ti4 . O14 . 131.79(6) yes
Ti3 . Ti4 . O10 . 120.34(7) yes
Ti1 . Ti4 . O10 . 81.36(6) yes
O3 . Ti4 . O10 . 83.18(8) yes
Ti2 . Ti4 . O10 . 133.53(7) yes
O14 . Ti4 . O10 . 91.31(9) yes
Ti3 . Ti4 . O2 . 42.77(6) yes
Ti1 . Ti4 . O2 . 83.06(6) yes
O3 . Ti4 . O2 . 79.57(8) yes
Ti2 . Ti4 . O2 . 41.32(6) yes
O14 . Ti4 . O2 . 90.50(9) yes
Ti3 . Ti4 . O4 . 83.72(7) yes
Ti1 . Ti4 . O4 . 43.46(7) yes
O3 . Ti4 . O4 . 81.89(9) yes
Ti2 . Ti4 . O4 . 40.86(6) yes
O14 . Ti4 . O4 . 165.13(9) yes
Ti3 . Ti4 . P3 . 61.53(2) yes
Ti1 . Ti4 . P3 . 110.75(3) yes
O3 . Ti4 . P3 . 72.94(6) yes
Ti2 . Ti4 . P3 . 111.43(2) yes
O14 . Ti4 . P3 . 21.56(6) yes
Ti3 . Ti4 . P1 . 105.19(2) yes
Ti1 . Ti4 . P1 . 60.59(2) yes
O3 . Ti4 . P1 . 68.56(6) yes
Ti2 . Ti4 . P1 . 115.17(3) yes
O14 . Ti4 . P1 . 103.94(7) yes
Ti3 . Ti4 . O8 . 144.78(8) yes
Ti1 . Ti4 . O8 . 143.89(9) yes
O3 . Ti4 . O8 . 175.86(11) yes
Ti2 . Ti4 . O8 . 99.41(9) yes
O14 . Ti4 . O8 . 92.26(10) yes
O10 . Ti4 . O2 . 162.40(9) yes
O10 . Ti4 . O4 . 92.96(9) yes
O2 . Ti4 . O4 . 81.21(9) yes
O10 . Ti4 . P3 . 107.40(7) yes
O2 . Ti4 . P3 . 70.79(7) yes
O4 . Ti4 . P3 . 145.01(7) yes
O10 . Ti4 . P1 . 20.83(6) yes
O2 . Ti4 . P1 . 143.13(6) yes
O4 . Ti4 . P1 . 76.52(6) yes
P3 . Ti4 . P1 . 114.52(3) yes
O10 . Ti4 . O8 . 94.36(10) yes
O2 . Ti4 . O8 . 103.06(10) yes
O4 . Ti4 . O8 . 101.60(11) yes
P3 . Ti4 . O8 . 104.76(8) yes
P1 . Ti4 . O8 . 109.92(8) yes
O7 . C550 . C560 . 110.27(7) yes
O7 . C550 . C571 . 110.25(7) yes
C560 . C550 . C571 . 113.68(7) yes
O7 . C550 . H5501 . 107.6 no
C560 . C550 . H5501 . 108.3 no
C571 . C550 . H5501 . 106.5 no
O7 . C551 . C561 . 110.29(7) yes
O7 . C551 . C570 . 110.25(7) yes
C561 . C551 . C570 . 113.68(7) yes
O7 . C551 . H5511 . 108.2 no
C561 . C551 . H5511 . 105.3 no
C570 . C551 . H5511 . 108.9 no
C550 . C560 . H5603 . 109.5 no
C550 . C560 . H5601 . 109.4 no
H5603 . C560 . H5601 . 108.9 no
C550 . C560 . H5602 . 108.8 no
H5603 . C560 . H5602 . 110.5 no
H5601 . C560 . H5602 . 109.8 no
C551 . C561 . H5611 . 108.3 no
C551 . C561 . H5612 . 110.2 no
H5611 . C561 . H5612 . 110.7 no
C551 . C561 . H5613 . 107.0 no
H5611 . C561 . H5613 . 110.3 no
H5612 . C561 . H5613 . 110.3 no
C551 . C570 . H5702 . 110.1 no
C551 . C570 . H5703 . 108.6 no
H5702 . C570 . H5703 . 110.0 no
C551 . C570 . H5701 . 109.2 no
H5702 . C570 . H5701 . 109.6 no
H5703 . C570 . H5701 . 109.3 no
C550 . C571 . H5711 . 108.6 no
C550 . C571 . H5712 . 108.6 no
H5711 . C571 . H5712 . 109.4 no
C550 . C571 . H5713 . 111.0 no
H5711 . C571 . H5713 . 109.7 no
H5712 . C571 . H5713 . 109.5 no
O6 . C520 . C541 . 110.65(7) yes
O6 . C520 . C530 . 110.62(7) yes
C541 . C520 . C530 . 111.91(7) yes
O6 . C520 . H5201 . 109.6 no
C541 . C520 . H5201 . 106.4 no
C530 . C520 . H5201 . 107.5 no
O6 . C521 . C540 . 110.65(7) yes
O6 . C521 . C531 . 110.66(7) yes
C540 . C521 . C531 . 111.93(7) yes
O6 . C521 . H5211 . 109.6 no
C540 . C521 . H5211 . 106.7 no
C531 . C521 . H5211 . 107.2 no
C521 . C540 . H5402 . 108.2 no
C521 . C540 . H5401 . 107.1 no
H5402 . C540 . H5401 . 110.4 no
C521 . C540 . H5403 . 108.8 no
H5402 . C540 . H5403 . 110.7 no
H5401 . C540 . H5403 . 111.5 no
C520 . C541 . H5413 . 108.0 no
C520 . C541 . H5411 . 105.6 no
H5413 . C541 . H5411 . 111.5 no
C520 . C541 . H5412 . 107.3 no
H5413 . C541 . H5412 . 112.1 no
H5411 . C541 . H5412 . 112.0 no
C520 . C530 . H5301 . 109.5 no
C520 . C530 . H5302 . 107.9 no
H5301 . C530 . H5302 . 109.8 no
C520 . C530 . H5303 . 110.1 no
H5301 . C530 . H5303 . 109.6 no
H5302 . C530 . H5303 . 109.8 no
C521 . C531 . H5313 . 108.4 no
C521 . C531 . H5311 . 108.0 no
H5313 . C531 . H5311 . 109.6 no
C521 . C531 . H5312 . 109.3 no
H5313 . C531 . H5312 . 110.7 no
H5311 . C531 . H5312 . 110.8 no
C501 . C52 . N51 . 122.64(6) yes
C501 . C52 . H521 . 118.7 no
N51 . C52 . H521 . 118.6 no
C54 . C53 . C501 . 113.05(6) yes
C54 . C53 . H531 . 124.0 no
C501 . C53 . H531 . 123.0 no
C54 . C55 . N51 . 122.65(6) yes
C54 . C55 . H551 . 117.6 no
N51 . C55 . H551 . 119.7 no
C53 . C54 . C55 . 125.57(6) yes
C53 . C54 . H541 . 116.5 no
C55 . C54 . H541 . 117.9 no
C49 . C500 . H5002 . 109.7 no
C49 . C500 . H5001 . 109.2 no
H5002 . C500 . H5001 . 109.1 no
C49 . C500 . H5003 . 108.6 no
H5002 . C500 . H5003 . 110.1 no
H5001 . C500 . H5003 . 110.2 no
C53 . C501 . C52 . 125.57(6) yes
C53 . C501 . H5011 . 117.7 no
C52 . C501 . H5011 . 116.7 no
C49 . O50 . Ti1 . 154.8(4) yes
C55 . N51 . C52 . 110.52(6) yes
C55 . N51 . Ti1 . 124.1(6) yes
C52 . N51 . Ti1 . 124.8(6) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C36 . H361 . O2 . 146.43(12) 0.944 2.439 3.268(8) yes
C45 . H451 . O9 2_656 158.91(10) 0.935 2.576 3.466(8) yes
C53 . H531 . C39 2_656 129.4(2) 0.935 2.537 3.213(8) yes
C53 . H531 . C40 2_656 149.5(2) 0.935 2.426 3.266(8) yes


####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1902112'
loop_
_audit_author_name
_audit_author_address
'Seb Pike'
;university of cambridge
United Kingdom
;
_audit_update_record             
;
2019-03-09 deposited with the CCDC.	2019-06-06 downloaded from the CCDC.
;
_audit_creation_date             2017-03-15
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'SP_K3_0001 At 11:26 on 15/ 2'
_chemical_name_systematic        '[Ti(OiPr)3(Cy2PO2)]2'
_chemical_melting_point          .

_refine_special_details          
;
Two of the isopropoxy groups display disorder and were modelled over 
two positions and restrained to maintain sensible geometries
;
_cell_length_a                   13.6325(2)
_cell_length_b                   13.7555(2)
_cell_length_c                   14.7582(2)
_cell_angle_alpha                92.5897(7)
_cell_angle_beta                 100.6998(7)
_cell_angle_gamma                93.1673(9)
_cell_volume                     2710.88(4)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ti 0.2776 0.4457 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C21 H43 O5 P1 Ti1 
# Dc =      1.11 Fooo =    984.00 Mu =      3.99 M =    908.89
# Found Formula = C21 H43 O5 P1 Ti1 
# Dc =      1.11 FOOO =    984.00 Mu =      3.99 M =    908.89

_chemical_formula_sum            'C21 H43 O5 P1 Ti1'
_chemical_formula_moiety         'C21 H43 O5 P1 Ti1'
_chemical_compound_source        'Uni Cambridge, Chem dept, Lab 301'
_chemical_formula_weight         454.44


_cell_measurement_reflns_used    21549
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.180
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_max          0.280

_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             984.000
_exptl_absorpt_coefficient_mu    0.399

# Sheldrick geometric approximatio 0.91 0.93 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.93
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            37059
_reflns_number_total             12120
_diffrn_reflns_av_R_equivalents  0.056

# Number of reflections with Friedels Law is 12120 
# Theoretical number of reflections is about 24730 


_diffrn_reflns_theta_min         1.485
_diffrn_reflns_theta_max         27.428
_diffrn_measured_fraction_theta_max 0.979

_diffrn_reflns_theta_full        25.234
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   3.37
_oxford_diffrn_Wilson_scale      5.45

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.57
_refine_diff_density_max         0.47


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         12073
_refine_ls_number_restraints     1156
_refine_ls_number_parameters     577
_oxford_refine_ls_R_factor_ref   0.0866
_refine_ls_wR_factor_ref         0.1403
_refine_ls_goodness_of_fit_ref   0.9816
_refine_ls_shift/su_max          0.0036598
_refine_ls_shift/su_mean         0.0001719


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12076
_refine_ls_R_factor_all          0.0866
_refine_ls_wR_factor_all         0.1404

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8638
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_gt          0.1226

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 2.18P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.79777(19) -0.08252(19) -0.12086(17) 0.0480 1.0000 Uani . . . . . .
C2 C 0.8256(2) 0.0148(2) -0.1601(2) 0.0616 1.0000 Uani . . . . . .
C3 C 0.7400(3) 0.0448(3) -0.2333(2) 0.0778 1.0000 Uani . . . . . .
C4 C 0.7074(3) -0.0339(3) -0.3096(2) 0.0791 1.0000 Uani . . . . . .
C5 C 0.6798(3) -0.1293(3) -0.2716(2) 0.0773 1.0000 Uani . . . . . .
C6 C 0.7651(2) -0.1613(2) -0.19907(19) 0.0614 1.0000 Uani . . . . . .
C7 C 0.86429(19) -0.22850(19) 0.01489(18) 0.0505 1.0000 Uani . . . . . .
C8 C 0.7667(2) -0.2248(2) 0.0509(2) 0.0701 1.0000 Uani . . . . . .
C9 C 0.7422(3) -0.3199(3) 0.0939(3) 0.0957 1.0000 Uani . . . . . .
C10 C 0.8260(3) -0.3439(3) 0.1698(3) 0.1072 1.0000 Uani . . . . . .
C11 C 0.9238(3) -0.3487(3) 0.1353(3) 0.1091 1.0000 Uani . . . . . .
C12 C 0.9498(3) -0.2530(3) 0.0927(2) 0.0778 1.0000 Uani . . . . . .
C13 C 0.58873(19) 0.43115(19) 0.29351(17) 0.0490 1.0000 Uani . . . . . .
C14 C 0.5049(3) 0.3505(2) 0.2703(2) 0.0714 1.0000 Uani . . . . . .
C15 C 0.5020(3) 0.3036(3) 0.1735(2) 0.0859 1.0000 Uani . . . . . .
C16 C 0.4907(3) 0.3768(3) 0.1011(2) 0.0890 1.0000 Uani . . . . . .
C17 C 0.5735(3) 0.4570(3) 0.1238(2) 0.0882 1.0000 Uani . . . . . .
C18 C 0.5765(3) 0.5060(2) 0.21966(19) 0.0690 1.0000 Uani . . . . . .
C19 C 0.6960(2) 0.5783(2) 0.43221(19) 0.0541 1.0000 Uani . . . . . .
C20 C 0.7037(3) 0.6287(3) 0.5282(2) 0.0789 1.0000 Uani . . . . . .
C21 C 0.7913(3) 0.7054(3) 0.5486(3) 0.1083 1.0000 Uani . . . . . .
C22 C 0.8886(3) 0.6633(4) 0.5376(3) 0.1112 1.0000 Uani . . . . . .
C23 C 0.8820(3) 0.6157(3) 0.4425(3) 0.1051 1.0000 Uani . . . . . .
C24 C 0.7954(2) 0.5377(3) 0.4206(3) 0.0796 1.0000 Uani . . . . . .
C25 C 0.6774(2) 0.1083(3) 0.0788(3) 0.0815 1.0000 Uani . . . . . .
C26 C 0.6164(3) 0.1336(5) -0.0091(3) 0.1362 1.0000 Uani . . . . . .
C27 C 0.6247(4) 0.0437(4) 0.1347(4) 0.1421 1.0000 Uani . . . . . .
C28 C 0.9191(3) 0.2911(3) 0.1955(3) 0.0966 1.0000 Uani . . . . . .
C29 C 0.8928(6) 0.3454(4) 0.1117(5) 0.1915 1.0000 Uani . . . . . .
C30 C 0.8794(4) 0.3332(4) 0.2750(4) 0.1530 1.0000 Uani . . . . . .
C31 C 0.9033(3) 0.0227(3) 0.3165(2) 0.0785 1.0000 Uani . . . . . .
C32 C 0.8560(4) -0.0656(4) 0.3476(3) 0.1301 1.0000 Uani . . . . . .
C33 C 1.0027(4) 0.0546(4) 0.3729(3) 0.1192 1.0000 Uani . . . . . .
C40 C 0.4962(3) 0.8207(3) 0.3547(3) 0.0928 1.0000 Uani . . . . . .
C41 C 0.5337(5) 0.8219(5) 0.2661(4) 0.1765 1.0000 Uani . . . . . .
C42 C 0.5607(5) 0.8822(4) 0.4298(5) 0.1698 1.0000 Uani . . . . . .
O1 O 0.92020(12) -0.03897(12) 0.04444(11) 0.0461 1.0000 Uani . . . . . .
O2 O 0.98790(12) -0.13685(12) -0.07927(11) 0.0474 1.0000 Uani . . . . . .
O3 O 0.76551(14) 0.06611(17) 0.06183(15) 0.0717 1.0000 Uani . . . . . .
O4 O 0.88406(15) 0.19319(14) 0.17861(15) 0.0681 1.0000 Uani . . . . . .
O5 O 0.91196(17) 0.00776(16) 0.22308(13) 0.0718 1.0000 Uani . . . . . .
O6 O 0.61558(13) 0.40754(13) 0.47562(12) 0.0531 1.0000 Uani . . . . . .
O7 O 0.49604(13) 0.53312(13) 0.40748(12) 0.0525 1.0000 Uani . . . . . .
O10 O 0.49039(15) 0.72363(15) 0.37978(16) 0.0736 1.0000 Uani . . . . . .
P1 P 0.89915(5) -0.11640(4) -0.03329(4) 0.0410 1.0000 Uani . . . . . .
P2 P 0.59326(5) 0.48675(5) 0.40756(4) 0.0439 1.0000 Uani . . . . . .
Ti1 Ti 0.89414(3) 0.07691(3) 0.12182(3) 0.0439 1.0000 Uani . . . . . .
Ti2 Ti 0.39589(3) 0.63523(3) 0.39999(3) 0.0478 1.0000 Uani . . . . . .
C340 C 0.2417(3) 0.5819(3) 0.2259(3) 0.0981 0.7949 Uani D . . 1 2 .
C341 C 0.2331(15) 0.6077(15) 0.2652(13) 0.1534 0.2051 Uani D . . 1 1 .
C350 C 0.2290(17) 0.6622(16) 0.1819(18) 0.1435 0.2051 Uani D . . 1 1 .
C351 C 0.2705(6) 0.6323(6) 0.1486(4) 0.1931 0.7949 Uani D . . 1 2 .
C360 C 0.1660(16) 0.5198(17) 0.2405(19) 0.1586 0.2051 Uani D . . 1 1 .
C361 C 0.1989(5) 0.4843(5) 0.1900(5) 0.1670 0.7949 Uani D . . 1 2 .
O80 O 0.3269(3) 0.5733(4) 0.2945(4) 0.0761 0.7949 Uani D . . 1 2 .
O81 O 0.3313(16) 0.581(2) 0.296(2) 0.1298 0.2051 Uani D . . 1 1 .
O90 O 0.3011(8) 0.7160(13) 0.4072(12) 0.0729 0.3799 Uani D . . 2 1 .
O91 O 0.3056(6) 0.7230(7) 0.4188(7) 0.0818 0.6201 Uani D . . 2 2 .
C370 C 0.2331(7) 0.7493(7) 0.4613(7) 0.0969 0.3799 Uani D . . 2 1 .
C371 C 0.2509(5) 0.7576(4) 0.4854(5) 0.1058 0.6201 Uani D . . 2 2 .
C380 C 0.1516(6) 0.7829(7) 0.4404(6) 0.1389 0.6201 Uani D . . 2 2 .
C381 C 0.1308(7) 0.7379(10) 0.4086(10) 0.1158 0.3799 Uani D . . 2 1 .
C390 C 0.2645(8) 0.8483(8) 0.5007(9) 0.1102 0.3799 Uani D . . 2 1 .
C391 C 0.3092(6) 0.8356(7) 0.5456(6) 0.1441 0.6201 Uani D . . 2 2 .
H11 H 0.7432 -0.0718 -0.0868 0.0590 1.0000 Uiso R . . . . .
H22 H 0.8841 0.0037 -0.1889 0.0772 1.0000 Uiso R . . . . .
H21 H 0.8434 0.0663 -0.1087 0.0776 1.0000 Uiso R . . . . .
H31 H 0.7612 0.1052 -0.2602 0.0966 1.0000 Uiso R . . . . .
H32 H 0.6836 0.0598 -0.2033 0.0967 1.0000 Uiso R . . . . .
H41 H 0.7635 -0.0447 -0.3379 0.0971 1.0000 Uiso R . . . . .
H42 H 0.6533 -0.0153 -0.3558 0.0980 1.0000 Uiso R . . . . .
H52 H 0.6639 -0.1782 -0.3219 0.0959 1.0000 Uiso R . . . . .
H51 H 0.6212 -0.1193 -0.2420 0.0954 1.0000 Uiso R . . . . .
H61 H 0.8228 -0.1743 -0.2299 0.0783 1.0000 Uiso R . . . . .
H62 H 0.7428 -0.2212 -0.1732 0.0773 1.0000 Uiso R . . . . .
H71 H 0.8557 -0.2801 -0.0334 0.0630 1.0000 Uiso R . . . . .
H81 H 0.7746 -0.1729 0.1008 0.0886 1.0000 Uiso R . . . . .
H82 H 0.7107 -0.2116 -0.0005 0.0886 1.0000 Uiso R . . . . .
H91 H 0.7326 -0.3729 0.0452 0.1199 1.0000 Uiso R . . . . .
H92 H 0.6803 -0.3143 0.1171 0.1189 1.0000 Uiso R . . . . .
H102 H 0.8098 -0.4057 0.1967 0.1314 1.0000 Uiso R . . . . .
H101 H 0.8344 -0.2921 0.2197 0.1313 1.0000 Uiso R . . . . .
H111 H 0.9796 -0.3649 0.1833 0.1324 1.0000 Uiso R . . . . .
H112 H 0.9097 -0.3994 0.0828 0.1325 1.0000 Uiso R . . . . .
H121 H 1.0115 -0.2585 0.0681 0.0977 1.0000 Uiso R . . . . .
H122 H 0.9572 -0.2001 0.1399 0.0991 1.0000 Uiso R . . . . .
H131 H 0.6519 0.4042 0.2943 0.0607 1.0000 Uiso R . . . . .
H141 H 0.5147 0.3037 0.3176 0.0908 1.0000 Uiso R . . . . .
H142 H 0.4396 0.3782 0.2718 0.0901 1.0000 Uiso R . . . . .
H151 H 0.5666 0.2732 0.1766 0.1074 1.0000 Uiso R . . . . .
H152 H 0.4473 0.2511 0.1599 0.1074 1.0000 Uiso R . . . . .
H161 H 0.4916 0.3427 0.0419 0.1097 1.0000 Uiso R . . . . .
H162 H 0.4255 0.4075 0.1017 0.1091 1.0000 Uiso R . . . . .
H172 H 0.6382 0.4301 0.1239 0.1115 1.0000 Uiso R . . . . .
H171 H 0.5617 0.5053 0.0793 0.1111 1.0000 Uiso R . . . . .
H181 H 0.6306 0.5579 0.2356 0.0858 1.0000 Uiso R . . . . .
H182 H 0.5118 0.5333 0.2215 0.0860 1.0000 Uiso R . . . . .
H191 H 0.6806 0.6288 0.3869 0.0677 1.0000 Uiso R . . . . .
H201 H 0.7173 0.5789 0.5727 0.0989 1.0000 Uiso R . . . . .
H202 H 0.6409 0.6588 0.5321 0.0985 1.0000 Uiso R . . . . .
H211 H 0.7986 0.7306 0.6130 0.1365 1.0000 Uiso R . . . . .
H212 H 0.7805 0.7583 0.5055 0.1368 1.0000 Uiso R . . . . .
H222 H 0.9421 0.7145 0.5478 0.1406 1.0000 Uiso R . . . . .
H221 H 0.9033 0.6123 0.5821 0.1406 1.0000 Uiso R . . . . .
H231 H 0.9466 0.5907 0.4349 0.1285 1.0000 Uiso R . . . . .
H232 H 0.8645 0.6661 0.4002 0.1289 1.0000 Uiso R . . . . .
H241 H 0.8098 0.4883 0.4670 0.0981 1.0000 Uiso R . . . . .
H242 H 0.7896 0.5065 0.3570 0.0987 1.0000 Uiso R . . . . .
H251 H 0.6981 0.1726 0.1143 0.1016 1.0000 Uiso R . . . . .
H261 H 0.6567 0.1784 -0.0372 0.2001 1.0000 Uiso R . . . . .
H262 H 0.5972 0.0741 -0.0452 0.2003 1.0000 Uiso R . . . . .
H263 H 0.5586 0.1643 0.0052 0.1997 1.0000 Uiso R . . . . .
H271 H 0.6721 0.0174 0.1815 0.2084 1.0000 Uiso R . . . . .
H272 H 0.5896 -0.0099 0.0962 0.2079 1.0000 Uiso R . . . . .
H273 H 0.5775 0.0779 0.1631 0.2080 1.0000 Uiso R . . . . .
H281 H 0.9935 0.2972 0.2091 0.1196 1.0000 Uiso R . . . . .
H291 H 0.9077 0.3077 0.0602 0.2662 1.0000 Uiso R . . . . .
H292 H 0.9299 0.4064 0.1192 0.2660 1.0000 Uiso R . . . . .
H293 H 0.8232 0.3561 0.1031 0.2661 1.0000 Uiso R . . . . .
H301 H 0.8895 0.2880 0.3255 0.2114 1.0000 Uiso R . . . . .
H302 H 0.9156 0.3957 0.2966 0.2111 1.0000 Uiso R . . . . .
H303 H 0.8078 0.3427 0.2535 0.2111 1.0000 Uiso R . . . . .
H311 H 0.8574 0.0760 0.3206 0.0955 1.0000 Uiso R . . . . .
H321 H 0.7907 -0.0780 0.3083 0.1878 1.0000 Uiso R . . . . .
H323 H 0.9014 -0.1157 0.3392 0.1881 1.0000 Uiso R . . . . .
H322 H 0.8492 -0.0552 0.4118 0.1882 1.0000 Uiso R . . . . .
H331 H 1.0264 0.1124 0.3467 0.1725 1.0000 Uiso R . . . . .
H333 H 1.0440 0.0003 0.3644 0.1724 1.0000 Uiso R . . . . .
H332 H 0.9976 0.0678 0.4377 0.1716 1.0000 Uiso R . . . . .
H401 H 0.4289 0.8463 0.3464 0.1114 1.0000 Uiso R . . . . .
H412 H 0.4848 0.7867 0.2181 0.2591 1.0000 Uiso R . . . . .
H411 H 0.5415 0.8884 0.2511 0.2592 1.0000 Uiso R . . . . .
H413 H 0.5972 0.7926 0.2759 0.2589 1.0000 Uiso R . . . . .
H422 H 0.5331 0.8777 0.4864 0.2427 1.0000 Uiso R . . . . .
H421 H 0.5609 0.9478 0.4090 0.2432 1.0000 Uiso R . . . . .
H423 H 0.6269 0.8581 0.4364 0.2433 1.0000 Uiso R . . . . .
H3401 H 0.1884 0.6140 0.2477 0.1291 0.7949 Uiso R . . 1 2 .
H3411 H 0.1944 0.6432 0.3024 0.2102 0.2051 Uiso R . . 1 1 .
H3501 H 0.3032 0.6795 0.1822 0.2040 0.2051 Uiso R . . 1 1 .
H3502 H 0.1902 0.7234 0.1870 0.2040 0.2051 Uiso R . . 1 1 .
H3503 H 0.1960 0.6164 0.1259 0.2040 0.2051 Uiso R . . 1 1 .
H3511 H 0.3090 0.6920 0.1744 0.2353 0.7949 Uiso R . . 1 2 .
H3512 H 0.3102 0.5909 0.1158 0.2348 0.7949 Uiso R . . 1 2 .
H3513 H 0.2090 0.6456 0.1075 0.2355 0.7949 Uiso R . . 1 2 .
H3601 H 0.1807 0.4748 0.2882 0.2110 0.2051 Uiso R . . 1 1 .
H3602 H 0.0964 0.5321 0.2309 0.2110 0.2051 Uiso R . . 1 1 .
H3603 H 0.1819 0.4939 0.1841 0.2110 0.2051 Uiso R . . 1 1 .
H3611 H 0.2017 0.4432 0.2414 0.2223 0.7949 Uiso R . . 1 2 .
H3612 H 0.2381 0.4613 0.1454 0.2221 0.7949 Uiso R . . 1 2 .
H3613 H 0.1303 0.4908 0.1601 0.2221 0.7949 Uiso R . . 1 2 .
H3701 H 0.2316 0.7079 0.5142 0.1065 0.3799 Uiso R . . 2 1 .
H3711 H 0.2417 0.7042 0.5271 0.1355 0.6201 Uiso R . . 2 2 .
H3802 H 0.1225 0.8173 0.4872 0.2072 0.6201 Uiso R . . 2 2 .
H3801 H 0.1593 0.8240 0.3907 0.2069 0.6201 Uiso R . . 2 2 .
H3803 H 0.1124 0.7233 0.4157 0.2070 0.6201 Uiso R . . 2 2 .
H3812 H 0.0839 0.7516 0.4476 0.1493 0.3799 Uiso R . . 2 1 .
H3811 H 0.1280 0.7839 0.3614 0.1488 0.3799 Uiso R . . 2 1 .
H3813 H 0.1150 0.6736 0.3804 0.1488 0.3799 Uiso R . . 2 1 .
H3902 H 0.2172 0.8698 0.5374 0.1561 0.3799 Uiso R . . 2 1 .
H3901 H 0.3307 0.8500 0.5379 0.1562 0.3799 Uiso R . . 2 1 .
H3903 H 0.2651 0.8894 0.4493 0.1559 0.3799 Uiso R . . 2 1 .
H3912 H 0.2645 0.8531 0.5926 0.1981 0.6201 Uiso R . . 2 2 .
H3911 H 0.3200 0.8911 0.5018 0.1981 0.6201 Uiso R . . 2 2 .
H3913 H 0.3765 0.8103 0.5787 0.1977 0.6201 Uiso R . . 2 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.4879(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.538(4) yes
C1 . C6 . 1.533(4) yes
C1 . P1 . 1.805(3) yes
C1 . H11 . 0.986 no
C2 . C3 . 1.525(4) yes
C2 . H22 . 0.986 no
C2 . H21 . 1.000 no
C3 . C4 . 1.512(5) yes
C3 . H31 . 0.990 no
C3 . H32 . 0.982 no
C4 . C5 . 1.505(5) yes
C4 . H41 . 0.954 no
C4 . H42 . 0.962 no
C5 . C6 . 1.526(4) yes
C5 . H52 . 0.965 no
C5 . H51 . 0.992 no
C6 . H61 . 1.000 no
C6 . H62 . 0.980 no
C7 . C8 . 1.524(4) yes
C7 . C12 . 1.540(4) yes
C7 . P1 . 1.804(3) yes
C7 . H71 . 0.970 no
C8 . C9 . 1.526(4) yes
C8 . H81 . 0.989 no
C8 . H82 . 1.002 no
C9 . C10 . 1.506(5) yes
C9 . H91 . 0.987 no
C9 . H92 . 0.973 no
C10 . C11 . 1.516(6) yes
C10 . H102 . 0.986 no
C10 . H101 . 0.988 no
C11 . C12 . 1.537(5) yes
C11 . H111 . 0.981 no
C11 . H112 . 1.003 no
C12 . H121 . 0.982 no
C12 . H122 . 0.971 no
C13 . C14 . 1.528(4) yes
C13 . C18 . 1.526(4) yes
C13 . P2 . 1.806(3) yes
C13 . H131 . 0.954 no
C14 . C15 . 1.533(4) yes
C14 . H141 . 0.968 no
C14 . H142 . 0.991 no
C15 . C16 . 1.495(5) yes
C15 . H151 . 0.990 no
C15 . H152 . 0.993 no
C16 . C17 . 1.513(5) yes
C16 . H161 . 0.976 no
C16 . H162 . 1.005 no
C17 . C18 . 1.531(4) yes
C17 . H172 . 0.976 no
C17 . H171 . 0.954 no
C18 . H181 . 0.985 no
C18 . H182 . 0.983 no
C19 . C20 . 1.531(4) yes
C19 . C24 . 1.529(4) yes
C19 . P2 . 1.804(3) yes
C19 . H191 . 0.990 no
C20 . C21 . 1.525(5) yes
C20 . H201 . 0.972 no
C20 . H202 . 0.982 no
C21 . C22 . 1.509(6) yes
C21 . H211 . 0.982 no
C21 . H212 . 0.988 no
C22 . C23 . 1.507(6) yes
C22 . H222 . 0.972 no
C22 . H221 . 0.986 no
C23 . C24 . 1.527(5) yes
C23 . H231 . 0.986 no
C23 . H232 . 0.964 no
C24 . H241 . 0.989 no
C24 . H242 . 1.002 no
C25 . C26 . 1.471(5) yes
C25 . C27 . 1.484(6) yes
C25 . O3 . 1.421(4) yes
C25 . H251 . 1.006 no
C26 . H261 . 0.962 no
C26 . H262 . 0.953 no
C26 . H263 . 0.967 no
C27 . H271 . 0.953 no
C27 . H272 . 0.957 no
C27 . H273 . 0.963 no
C28 . C29 . 1.472(7) yes
C28 . C30 . 1.488(6) yes
C28 . O4 . 1.399(4) yes
C28 . H281 . 0.996 no
C29 . H291 . 0.959 no
C29 . H292 . 0.946 no
C29 . H293 . 0.955 no
C30 . H301 . 0.987 no
C30 . H302 . 0.977 no
C30 . H303 . 0.987 no
C31 . C32 . 1.474(5) yes
C31 . C33 . 1.485(5) yes
C31 . O5 . 1.412(3) yes
C31 . H311 . 0.997 no
C32 . H321 . 0.970 no
C32 . H323 . 0.970 no
C32 . H322 . 0.974 no
C33 . H331 . 0.966 no
C33 . H333 . 0.977 no
C33 . H332 . 0.980 no
C40 . C41 . 1.490(7) yes
C40 . C42 . 1.479(7) yes
C40 . O10 . 1.403(4) yes
C40 . H401 . 0.989 no
C41 . H412 . 0.969 no
C41 . H411 . 0.956 no
C41 . H413 . 0.965 no
C42 . H422 . 0.981 no
C42 . H421 . 0.966 no
C42 . H423 . 0.969 no
O1 . P1 . 1.5054(17) yes
O1 . Ti1 . 2.0050(16) yes
O2 . Ti1 2_755 1.9837(16) yes
O2 . P1 . 1.5260(17) yes
O3 . Ti1 . 1.807(2) yes
O4 . Ti1 . 1.7960(19) yes
O5 . Ti1 . 1.793(2) yes
O6 . Ti2 2_666 1.9836(17) yes
O6 . P2 . 1.5201(17) yes
O7 . P2 . 1.5020(17) yes
O7 . Ti2 . 2.0046(17) yes
O10 . Ti2 . 1.797(2) yes
Ti2 . C341 . 2.688(18) yes
Ti2 . O81 . 1.74(3) yes
Ti2 . O90 . 1.764(10) yes
Ti2 . O80 . 1.812(5) yes
Ti2 . O90 . 1.764(10) yes
Ti2 . C341 . 2.688(18) yes
Ti2 . O81 . 1.74(3) yes
Ti2 . O91 . 1.820(7) yes
Ti2 . O80 . 1.812(5) yes
Ti2 . O91 . 1.820(7) yes
C340 . C351 . 1.464(5) yes
C340 . C361 . 1.469(5) yes
C340 . O80 . 1.405(4) yes
C340 . H3401 . 0.968 no
C341 . C350 . 1.463(7) yes
C341 . C360 . 1.465(7) yes
C341 . O81 . 1.405(7) yes
C341 . H3411 . 0.964 no
C350 . H3501 . 1.025 no
C350 . H3502 . 1.025 no
C350 . H3503 . 1.032 no
C351 . H3511 . 0.973 no
C351 . H3512 . 0.979 no
C351 . H3513 . 0.971 no
C360 . H3601 . 0.959 no
C360 . H3602 . 0.959 no
C360 . H3603 . 0.957 no
C361 . H3611 . 0.962 no
C361 . H3612 . 0.975 no
C361 . H3613 . 0.967 no
O90 . C370 . 1.413(6) yes
O91 . C371 . 1.420(5) yes
C370 . C381 . 1.461(6) yes
C370 . C390 . 1.466(6) yes
C370 . H3701 . 0.990 no
C371 . C380 . 1.461(6) yes
C371 . C391 . 1.460(6) yes
C371 . H3711 . 0.996 no
C380 . H3802 . 0.975 no
C380 . H3801 . 0.963 no
C380 . H3803 . 0.971 no
C381 . H3812 . 0.957 no
C381 . H3811 . 0.959 no
C381 . H3813 . 0.956 no
C390 . H3902 . 0.966 no
C390 . H3901 . 0.964 no
C390 . H3903 . 0.968 no
C391 . H3912 . 1.032 no
C391 . H3911 . 1.045 no
C391 . H3913 . 1.043 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 110.4(2) yes
C2 . C1 . P1 . 110.51(19) yes
C6 . C1 . P1 . 113.18(19) yes
C2 . C1 . H11 . 107.9 no
C6 . C1 . H11 . 110.7 no
P1 . C1 . H11 . 103.8 no
C1 . C2 . C3 . 111.0(3) yes
C1 . C2 . H22 . 106.4 no
C3 . C2 . H22 . 109.2 no
C1 . C2 . H21 . 109.5 no
C3 . C2 . H21 . 110.6 no
H22 . C2 . H21 . 110.2 no
C2 . C3 . C4 . 112.0(3) yes
C2 . C3 . H31 . 109.4 no
C4 . C3 . H31 . 109.2 no
C2 . C3 . H32 . 108.7 no
C4 . C3 . H32 . 110.2 no
H31 . C3 . H32 . 107.2 no
C3 . C4 . C5 . 111.4(3) yes
C3 . C4 . H41 . 107.4 no
C5 . C4 . H41 . 106.4 no
C3 . C4 . H42 . 112.3 no
C5 . C4 . H42 . 110.5 no
H41 . C4 . H42 . 108.6 no
C4 . C5 . C6 . 111.6(3) yes
C4 . C5 . H52 . 108.6 no
C6 . C5 . H52 . 109.5 no
C4 . C5 . H51 . 107.4 no
C6 . C5 . H51 . 108.7 no
H52 . C5 . H51 . 111.2 no
C1 . C6 . C5 . 111.3(3) yes
C1 . C6 . H61 . 109.5 no
C5 . C6 . H61 . 108.3 no
C1 . C6 . H62 . 109.1 no
C5 . C6 . H62 . 109.1 no
H61 . C6 . H62 . 109.5 no
C8 . C7 . C12 . 110.2(2) yes
C8 . C7 . P1 . 113.1(2) yes
C12 . C7 . P1 . 109.15(19) yes
C8 . C7 . H71 . 108.0 no
C12 . C7 . H71 . 108.2 no
P1 . C7 . H71 . 108.0 no
C7 . C8 . C9 . 111.2(3) yes
C7 . C8 . H81 . 108.9 no
C9 . C8 . H81 . 106.3 no
C7 . C8 . H82 . 110.0 no
C9 . C8 . H82 . 110.0 no
H81 . C8 . H82 . 110.3 no
C8 . C9 . C10 . 111.7(3) yes
C8 . C9 . H91 . 108.1 no
C10 . C9 . H91 . 108.2 no
C8 . C9 . H92 . 108.8 no
C10 . C9 . H92 . 110.9 no
H91 . C9 . H92 . 109.2 no
C9 . C10 . C11 . 111.4(3) yes
C9 . C10 . H102 . 111.1 no
C11 . C10 . H102 . 110.2 no
C9 . C10 . H101 . 108.5 no
C11 . C10 . H101 . 108.5 no
H102 . C10 . H101 . 107.1 no
C10 . C11 . C12 . 110.8(3) yes
C10 . C11 . H111 . 113.0 no
C12 . C11 . H111 . 110.4 no
C10 . C11 . H112 . 104.9 no
C12 . C11 . H112 . 105.6 no
H111 . C11 . H112 . 111.8 no
C7 . C12 . C11 . 111.0(3) yes
C7 . C12 . H121 . 109.6 no
C11 . C12 . H121 . 109.7 no
C7 . C12 . H122 . 106.6 no
C11 . C12 . H122 . 108.7 no
H121 . C12 . H122 . 111.2 no
C14 . C13 . C18 . 110.1(2) yes
C14 . C13 . P2 . 110.96(18) yes
C18 . C13 . P2 . 111.95(19) yes
C14 . C13 . H131 . 109.9 no
C18 . C13 . H131 . 107.4 no
P2 . C13 . H131 . 106.4 no
C13 . C14 . C15 . 110.5(2) yes
C13 . C14 . H141 . 108.6 no
C15 . C14 . H141 . 112.3 no
C13 . C14 . H142 . 109.8 no
C15 . C14 . H142 . 108.6 no
H141 . C14 . H142 . 107.0 no
C14 . C15 . C16 . 112.1(3) yes
C14 . C15 . H151 . 105.6 no
C16 . C15 . H151 . 109.9 no
C14 . C15 . H152 . 109.3 no
C16 . C15 . H152 . 111.4 no
H151 . C15 . H152 . 108.4 no
C15 . C16 . C17 . 110.7(3) yes
C15 . C16 . H161 . 107.9 no
C17 . C16 . H161 . 111.2 no
C15 . C16 . H162 . 107.4 no
C17 . C16 . H162 . 107.6 no
H161 . C16 . H162 . 111.9 no
C16 . C17 . C18 . 111.2(3) yes
C16 . C17 . H172 . 110.2 no
C18 . C17 . H172 . 107.6 no
C16 . C17 . H171 . 109.0 no
C18 . C17 . H171 . 108.3 no
H172 . C17 . H171 . 110.5 no
C17 . C18 . C13 . 110.8(3) yes
C17 . C18 . H181 . 112.1 no
C13 . C18 . H181 . 109.5 no
C17 . C18 . H182 . 109.2 no
C13 . C18 . H182 . 105.4 no
H181 . C18 . H182 . 109.7 no
C20 . C19 . C24 . 111.2(3) yes
C20 . C19 . P2 . 111.4(2) yes
C24 . C19 . P2 . 112.5(2) yes
C20 . C19 . H191 . 106.8 no
C24 . C19 . H191 . 107.9 no
P2 . C19 . H191 . 106.7 no
C19 . C20 . C21 . 111.0(3) yes
C19 . C20 . H201 . 107.0 no
C21 . C20 . H201 . 107.5 no
C19 . C20 . H202 . 109.7 no
C21 . C20 . H202 . 110.3 no
H201 . C20 . H202 . 111.3 no
C20 . C21 . C22 . 112.0(4) yes
C20 . C21 . H211 . 108.6 no
C22 . C21 . H211 . 107.6 no
C20 . C21 . H212 . 110.6 no
C22 . C21 . H212 . 106.8 no
H211 . C21 . H212 . 111.2 no
C21 . C22 . C23 . 111.6(3) yes
C21 . C22 . H222 . 110.0 no
C23 . C22 . H222 . 108.6 no
C21 . C22 . H221 . 108.8 no
C23 . C22 . H221 . 107.2 no
H222 . C22 . H221 . 110.7 no
C22 . C23 . C24 . 111.0(3) yes
C22 . C23 . H231 . 111.1 no
C24 . C23 . H231 . 112.9 no
C22 . C23 . H232 . 105.6 no
C24 . C23 . H232 . 105.8 no
H231 . C23 . H232 . 110.1 no
C19 . C24 . C23 . 112.0(3) yes
C19 . C24 . H241 . 106.5 no
C23 . C24 . H241 . 106.5 no
C19 . C24 . H242 . 110.2 no
C23 . C24 . H242 . 111.6 no
H241 . C24 . H242 . 109.8 no
C26 . C25 . C27 . 114.9(4) yes
C26 . C25 . O3 . 109.8(3) yes
C27 . C25 . O3 . 110.1(3) yes
C26 . C25 . H251 . 104.8 no
C27 . C25 . H251 . 109.3 no
O3 . C25 . H251 . 107.6 no
C25 . C26 . H261 . 107.5 no
C25 . C26 . H262 . 106.9 no
H261 . C26 . H262 . 113.1 no
C25 . C26 . H263 . 107.6 no
H261 . C26 . H263 . 110.5 no
H262 . C26 . H263 . 111.1 no
C25 . C27 . H271 . 109.8 no
C25 . C27 . H272 . 109.8 no
H271 . C27 . H272 . 107.5 no
C25 . C27 . H273 . 111.9 no
H271 . C27 . H273 . 109.2 no
H272 . C27 . H273 . 108.6 no
C29 . C28 . C30 . 112.7(4) yes
C29 . C28 . O4 . 110.7(4) yes
C30 . C28 . O4 . 109.1(4) yes
C29 . C28 . H281 . 103.6 no
C30 . C28 . H281 . 109.9 no
O4 . C28 . H281 . 110.7 no
C28 . C29 . H291 . 108.7 no
C28 . C29 . H292 . 109.8 no
H291 . C29 . H292 . 110.2 no
C28 . C29 . H293 . 108.0 no
H291 . C29 . H293 . 111.0 no
H292 . C29 . H293 . 109.1 no
C28 . C30 . H301 . 108.9 no
C28 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 109.1 no
C28 . C30 . H303 . 107.8 no
H301 . C30 . H303 . 111.5 no
H302 . C30 . H303 . 110.0 no
C32 . C31 . C33 . 114.2(4) yes
C32 . C31 . O5 . 109.8(3) yes
C33 . C31 . O5 . 109.5(3) yes
C32 . C31 . H311 . 106.9 no
C33 . C31 . H311 . 108.1 no
O5 . C31 . H311 . 108.0 no
C31 . C32 . H321 . 107.4 no
C31 . C32 . H323 . 103.6 no
H321 . C32 . H323 . 112.6 no
C31 . C32 . H322 . 110.0 no
H321 . C32 . H322 . 110.3 no
H323 . C32 . H322 . 112.6 no
C31 . C33 . H331 . 107.2 no
C31 . C33 . H333 . 103.8 no
H331 . C33 . H333 . 110.8 no
C31 . C33 . H332 . 110.7 no
H331 . C33 . H332 . 111.2 no
H333 . C33 . H332 . 112.8 no
C41 . C40 . C42 . 112.7(5) yes
C41 . C40 . O10 . 107.9(4) yes
C42 . C40 . O10 . 110.0(4) yes
C41 . C40 . H401 . 109.9 no
C42 . C40 . H401 . 106.7 no
O10 . C40 . H401 . 109.5 no
C40 . C41 . H412 . 108.9 no
C40 . C41 . H411 . 107.8 no
H412 . C41 . H411 . 109.5 no
C40 . C41 . H413 . 107.4 no
H412 . C41 . H413 . 112.3 no
H411 . C41 . H413 . 110.8 no
C40 . C42 . H422 . 109.1 no
C40 . C42 . H421 . 106.2 no
H422 . C42 . H421 . 111.8 no
C40 . C42 . H423 . 106.5 no
H422 . C42 . H423 . 112.3 no
H421 . C42 . H423 . 110.5 no
P1 . O1 . Ti1 . 157.01(11) yes
Ti1 2_755 O2 . P1 . 144.70(11) yes
C25 . O3 . Ti1 . 133.1(2) yes
C28 . O4 . Ti1 . 147.9(2) yes
C31 . O5 . Ti1 . 136.7(2) yes
Ti2 2_666 O6 . P2 . 145.34(11) yes
P2 . O7 . Ti2 . 160.15(12) yes
C40 . O10 . Ti2 . 137.7(2) yes
C1 . P1 . C7 . 110.17(12) yes
C1 . P1 . O2 . 108.29(11) yes
C7 . P1 . O2 . 106.59(11) yes
C1 . P1 . O1 . 109.51(11) yes
C7 . P1 . O1 . 107.17(11) yes
O2 . P1 . O1 . 115.03(9) yes
C13 . P2 . C19 . 108.76(12) yes
C13 . P2 . O6 . 107.13(11) yes
C19 . P2 . O6 . 107.79(12) yes
C13 . P2 . O7 . 107.67(11) yes
C19 . P2 . O7 . 110.11(12) yes
O6 . P2 . O7 . 115.19(10) yes
O1 . Ti1 . O2 2_755 83.08(7) yes
O1 . Ti1 . O3 . 88.60(8) yes
O2 2_755 Ti1 . O3 . 127.97(9) yes
O1 . Ti1 . O4 . 169.50(8) yes
O2 2_755 Ti1 . O4 . 87.05(8) yes
O3 . Ti1 . O4 . 94.68(10) yes
O1 . Ti1 . O5 . 90.84(8) yes
O2 2_755 Ti1 . O5 . 119.64(9) yes
O3 . Ti1 . O5 . 111.72(11) yes
O4 . Ti1 . O5 . 97.18(10) yes
O7 . Ti2 . O6 2_666 82.70(7) yes
O7 . Ti2 . O10 . 89.20(9) yes
O6 2_666 Ti2 . O10 . 123.52(10) yes
O7 . Ti2 . C341 . 116.9(4) yes
O6 2_666 Ti2 . C341 . 117.7(5) yes
O10 . Ti2 . C341 . 115.7(5) yes
O7 . Ti2 . O81 . 90.4(10) yes
O6 2_666 Ti2 . O81 . 125.6(10) yes
O10 . Ti2 . O81 . 110.2(10) yes
C341 . Ti2 . O81 . 27.7(7) yes
O7 . Ti2 . O90 . 171.2(7) yes
O6 2_666 Ti2 . O90 . 88.9(6) yes
O10 . Ti2 . O90 . 97.7(6) yes
C341 . Ti2 . O90 . 64.9(6) yes
O81 . Ti2 . O90 . 92.3(11) yes
O7 . Ti2 . O6 2_666 82.70(7) yes
O7 . Ti2 . O10 . 89.20(9) yes
O6 2_666 Ti2 . O10 . 123.52(10) yes
O7 . Ti2 . O80 . 89.19(18) yes
O6 2_666 Ti2 . O80 . 122.74(18) yes
O10 . Ti2 . O80 . 112.86(18) yes
O7 . Ti2 . O90 . 171.2(7) yes
O6 2_666 Ti2 . O90 . 88.9(6) yes
O10 . Ti2 . O90 . 97.7(6) yes
O80 . Ti2 . O90 . 93.1(5) yes
O7 . Ti2 . O6 2_666 82.70(7) yes
O7 . Ti2 . O10 . 89.20(9) yes
O6 2_666 Ti2 . O10 . 123.52(10) yes
O7 . Ti2 . C341 . 116.9(4) yes
O6 2_666 Ti2 . C341 . 117.7(5) yes
O10 . Ti2 . C341 . 115.7(5) yes
O7 . Ti2 . O81 . 90.4(10) yes
O6 2_666 Ti2 . O81 . 125.6(10) yes
O10 . Ti2 . O81 . 110.2(10) yes
C341 . Ti2 . O81 . 27.7(7) yes
O7 . Ti2 . O91 . 167.8(4) yes
O6 2_666 Ti2 . O91 . 85.3(4) yes
O10 . Ti2 . O91 . 95.9(4) yes
C341 . Ti2 . O91 . 70.7(5) yes
O81 . Ti2 . O91 . 98.1(10) yes
O7 . Ti2 . O6 2_666 82.70(7) yes
O7 . Ti2 . O10 . 89.20(9) yes
O6 2_666 Ti2 . O10 . 123.52(10) yes
O7 . Ti2 . O80 . 89.19(18) yes
O6 2_666 Ti2 . O80 . 122.74(18) yes
O10 . Ti2 . O80 . 112.86(18) yes
O7 . Ti2 . O91 . 167.8(4) yes
O6 2_666 Ti2 . O91 . 85.3(4) yes
O10 . Ti2 . O91 . 95.9(4) yes
O80 . Ti2 . O91 . 98.9(3) yes
C351 . C340 . C361 . 107.37(7) yes
C351 . C340 . O80 . 109.56(7) yes
C361 . C340 . O80 . 109.57(7) yes
C351 . C340 . H3401 . 110.3 no
C361 . C340 . H3401 . 105.7 no
O80 . C340 . H3401 . 114.1 no
Ti2 . C341 . C350 . 118.9(11) yes
Ti2 . C341 . C360 . 128.3(11) yes
C350 . C341 . C360 . 107.38(7) yes
C350 . C341 . O81 . 109.57(7) yes
C360 . C341 . O81 . 109.57(7) yes
Ti2 . C341 . H3411 . 90.7 no
C350 . C341 . H3411 . 104.9 no
C360 . C341 . H3411 . 99.0 no
O81 . C341 . H3411 . 125.0 no
C341 . C350 . H3501 . 102.2 no
C341 . C350 . H3502 . 110.1 no
H3501 . C350 . H3502 . 111.8 no
C341 . C350 . H3503 . 108.0 no
H3501 . C350 . H3503 . 112.4 no
H3502 . C350 . H3503 . 111.8 no
C340 . C351 . H3511 . 107.1 no
C340 . C351 . H3512 . 110.3 no
H3511 . C351 . H3512 . 110.8 no
C340 . C351 . H3513 . 107.0 no
H3511 . C351 . H3513 . 111.8 no
H3512 . C351 . H3513 . 109.8 no
C341 . C360 . H3601 . 108.8 no
C341 . C360 . H3602 . 113.8 no
H3601 . C360 . H3602 . 109.7 no
C341 . C360 . H3603 . 104.6 no
H3601 . C360 . H3603 . 110.4 no
H3602 . C360 . H3603 . 109.4 no
C340 . C361 . H3611 . 108.0 no
C340 . C361 . H3612 . 107.2 no
H3611 . C361 . H3612 . 112.6 no
C340 . C361 . H3613 . 107.6 no
H3611 . C361 . H3613 . 110.8 no
H3612 . C361 . H3613 . 110.5 no
C340 . O80 . Ti2 . 140.9(4) yes
C341 . O81 . Ti2 . 117(2) yes
Ti2 . O90 . C370 . 145.3(13) yes
Ti2 . O91 . C371 . 142.5(7) yes
O90 . C370 . C381 . 110.49(7) yes
O90 . C370 . C390 . 110.50(7) yes
C381 . C370 . C390 . 114.60(7) yes
O90 . C370 . H3701 . 110.7 no
C381 . C370 . H3701 . 104.0 no
C390 . C370 . H3701 . 106.3 no
O91 . C371 . C380 . 110.49(7) yes
O91 . C371 . C391 . 110.50(7) yes
C380 . C371 . C391 . 114.59(7) yes
O91 . C371 . H3711 . 108.5 no
C380 . C371 . H3711 . 107.7 no
C391 . C371 . H3711 . 104.8 no
C371 . C380 . H3802 . 106.9 no
C371 . C380 . H3801 . 108.2 no
H3802 . C380 . H3801 . 111.3 no
C371 . C380 . H3803 . 108.5 no
H3802 . C380 . H3803 . 112.1 no
H3801 . C380 . H3803 . 109.7 no
C370 . C381 . H3812 . 110.6 no
C370 . C381 . H3811 . 105.5 no
H3812 . C381 . H3811 . 110.6 no
C370 . C381 . H3813 . 111.9 no
H3812 . C381 . H3813 . 109.0 no
H3811 . C381 . H3813 . 109.2 no
C370 . C390 . H3902 . 109.3 no
C370 . C390 . H3901 . 110.5 no
H3902 . C390 . H3901 . 110.4 no
C370 . C390 . H3903 . 106.8 no
H3902 . C390 . H3903 . 110.3 no
H3901 . C390 . H3903 . 109.5 no
C371 . C391 . H3912 . 104.3 no
C371 . C391 . H3911 . 104.9 no
H3912 . C391 . H3911 . 114.0 no
C371 . C391 . H3913 . 109.9 no
H3912 . C391 . H3913 . 111.0 no
H3911 . C391 . H3913 . 112.2 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C341 . H3411 . C381 . 169.0(5) 0.964 2.313 3.265(9) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-1 -2 2 x .
####################################################################### 
# 
# 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_5Bu4
_database_code_depnum_ccdc_archive 'CCDC 1912035'
loop_
_audit_author_name
_audit_author_address
'Seb Pike'
;university of cambridge
United Kingdom
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-06-06 downloaded from the CCDC.
;
_audit_creation_date             2018-03-14
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'shelxt in P -1'
_chemical_name_systematic        '[TiO(OtBu)(O2PPh2)]4'
_chemical_melting_point          ?

_refine_special_details          
;Crystallographic analysis of 5Bu4 proved difficult. As such, 
data was collected at the synchrotron. This dataset was 
solved to confirm the expected connectivity of the complex.
Two molecules + one solvent molecule were located in the 
asymetric unit so that 191 heavy atoms were present. 
Disorder was found in several tBu, Ph and toluene 
groups which was modelled over two sites and restrained 
where possible and when sensible solutions were obtained. 
A twin law of -1, 0, 0, 0.564, 0. 0.13, 0, 0, -1 was found to 
improve the refinement with the twin having a volume fraction 
of 28%. Due to the complications, we suggest that the structure 
is useful for connectivity but should not be used for accurate 
bond lengths and angles.,Twin
;

_cell_length_a                   13.2500(3)
_cell_length_b                   16.5507(3)
_cell_length_c                   33.5428(10)
_cell_angle_alpha                96.740(2)
_cell_angle_beta                 93.665(3)
_cell_angle_gamma                102.553(2)
_cell_volume                     7100.0(2)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '- P1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ti 0.2776 0.4457 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C136 H159.00 O32 P8 Ti8 
# Dc =      1.37 FOOO =   3054.00 Mu =      5.88 M =   2936.74
# Found Formula = C136 H159.00 O32 P8 Ti8 
# Dc =      1.37 FOOO =   3054.00 Mu =      5.88 M =   2936.74

_chemical_formula_sum            'C136 H159.00 O32 P8 Ti8'
_chemical_formula_moiety         'C136 H159.00 O32 P8 Ti8'
_chemical_compound_source        'Uni. Cabridge, Chem Dept, Lab 301'
_chemical_formula_weight         2936.74


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3054
_exptl_absorpt_coefficient_mu    0.588

# Sheldrick geometric approximatio 0.94 0.94 
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  .
_exptl_absorpt_correction_T_max  .
_exptl_absorpt_process_details   
;
CCP4 7.0.048: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_diffrn_detector                 'Photon counting pixel array'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_monochromator  'Silicon 111'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'PILATUS_2M_S_N_24_0107_Diamond '
_computing_cell_refinement       
'DIALS 2theta refinement, DIALS 1.8.2-g5331de77-release'
_computing_data_reduction        
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.8.2-g5331de77-release
pointless (Evans, P., 2006)
XIA2 0.5.476-ge008241c-dials-1.8 (Winter, G., 2010)
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100(2)
_diffrn_reflns_number            44780
_reflns_number_total             44780
_diffrn_reflns_av_R_equivalents  0.053

# Number of reflections with Friedels Law is 44780 
# Theoretical number of reflections is about 49553 


_diffrn_reflns_theta_min         0.595
_diffrn_reflns_theta_max         35.955
_diffrn_measured_fraction_theta_max 0.608

_diffrn_reflns_theta_full        25.169
_diffrn_measured_fraction_theta_full 0.728


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       55
_reflns_limit_h_min              -13
_reflns_limit_h_max              15
_reflns_limit_k_min              -27
_reflns_limit_k_max              27
_reflns_limit_l_min              0
_reflns_limit_l_max              55

_oxford_diffrn_Wilson_B_factor   2.65
_oxford_diffrn_Wilson_scale      21.26

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.70
_refine_diff_density_max         3.43


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         22022
_refine_ls_number_restraints     3696
_refine_ls_number_parameters     1847
_oxford_refine_ls_R_factor_ref   0.1718
_refine_ls_wR_factor_ref         0.3843
_refine_ls_goodness_of_fit_ref   1.3078
_refine_ls_shift/su_max          10.8149014
_refine_ls_shift/su_mean         0.0589012


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        22022
_refine_ls_R_factor_all          0.1718
_refine_ls_wR_factor_all         0.3843

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11050
_refine_ls_R_factor_gt           0.1100
_refine_ls_wR_factor_gt          0.3587

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.20P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.7652(6) 0.2848(5) 0.7412(3) 0.0608 1.0000 Uani . . . . . .
C2 C 0.8399(6) 0.2485(5) 0.7268(3) 0.0593 1.0000 Uani . . . . . .
C3 C 0.9103(7) 0.2872(6) 0.7030(3) 0.0783 1.0000 Uani . . . . . .
C4 C 0.9045(9) 0.3644(6) 0.6894(3) 0.0926 1.0000 Uani . . . . . .
C5 C 0.8232(8) 0.4024(6) 0.7040(4) 0.0950 1.0000 Uani . . . . . .
C6 C 0.7564(9) 0.3656(5) 0.7286(3) 0.0874 1.0000 Uani . . . . . .
C7 C 0.5576(6) 0.1771(5) 0.7454(3) 0.0571 1.0000 Uani . . . . . .
C8 C 0.5378(8) 0.1845(7) 0.7063(3) 0.0918 1.0000 Uani . . . . . .
C9 C 0.4458(10) 0.1368(7) 0.6859(3) 0.1007 1.0000 Uani . . . . . .
C10 C 0.3681(7) 0.0868(5) 0.7043(3) 0.0677 1.0000 Uani . . . . . .
C11 C 0.3952(7) 0.0828(6) 0.7450(3) 0.0687 1.0000 Uani . . . . . .
C12 C 0.4903(7) 0.1264(5) 0.7653(3) 0.0607 1.0000 Uani . . . . . .
C13 C 0.5174(6) -0.0664(5) 0.8440(3) 0.0558 1.0000 Uani . . . . . .
C14 C 0.5066(7) -0.0627(6) 0.8037(3) 0.0645 1.0000 Uani . . . . . .
C15 C 0.4182(7) -0.1182(6) 0.7787(3) 0.0701 1.0000 Uani . . . . . .
C16 C 0.3466(7) -0.1697(5) 0.7970(3) 0.0613 1.0000 Uani . . . . . .
C17 C 0.3546(7) -0.1747(6) 0.8351(3) 0.0665 1.0000 Uani . . . . . .
C18 C 0.4395(7) -0.1202(6) 0.8618(3) 0.0678 1.0000 Uani . . . . . .
C19 C 0.6915(7) -0.0657(6) 0.8999(3) 0.0633 1.0000 Uani . . . . . .
C20 C 0.7276(7) -0.1280(5) 0.8756(3) 0.0688 1.0000 Uani . . . . . .
C21 C 0.7783(8) -0.1784(7) 0.8925(3) 0.0819 1.0000 Uani . . . . . .
C22 C 0.7929(9) -0.1734(9) 0.9329(4) 0.1216 1.0000 Uani . . . . . .
C23 C 0.7632(12) -0.1088(11) 0.9568(4) 0.1525 1.0000 Uani . . . . . .
C24 C 0.7128(11) -0.0567(9) 0.9405(4) 0.1236 1.0000 Uani . . . . . .
C31 C 0.6838(7) 0.2835(6) 1.0467(3) 0.0662 1.0000 Uani . . . . . .
C32 C 0.5911(7) 0.2571(6) 1.0598(3) 0.0688 1.0000 Uani . . . . . .
C33 C 0.5594(8) 0.2963(7) 1.0950(3) 0.0796 1.0000 Uani . . . . . .
C34 C 0.6255(7) 0.3666(7) 1.1189(3) 0.0810 1.0000 Uani . . . . . .
C35 C 0.7180(8) 0.3919(7) 1.1039(3) 0.0887 1.0000 Uani . . . . . .
C36 C 0.7479(8) 0.3523(7) 1.0705(3) 0.0960 1.0000 Uani . . . . . .
C49 C 0.9402(5) 0.8220(4) 0.7549(2) 0.0385 1.0000 Uani . . . . . .
C50 C 1.0152(6) 0.8715(6) 0.7351(3) 0.0625 1.0000 Uani . . . . . .
C51 C 1.1092(7) 0.9192(6) 0.7550(3) 0.0716 1.0000 Uani . . . . . .
C52 C 1.1258(8) 0.9106(6) 0.7958(4) 0.0901 1.0000 Uani . . . . . .
C53 C 1.0600(8) 0.8632(6) 0.8158(3) 0.0770 1.0000 Uani . . . . . .
C54 C 0.9630(8) 0.8189(5) 0.7955(3) 0.0715 1.0000 Uani . . . . . .
C55 C 0.7353(6) 0.7128(4) 0.7588(2) 0.0434 1.0000 Uani . . . . . .
C56 C 0.6608(7) 0.7507(5) 0.7723(3) 0.0650 1.0000 Uani . . . . . .
C57 C 0.5902(7) 0.7134(5) 0.7980(3) 0.0751 1.0000 Uani . . . . . .
C58 C 0.5991(7) 0.6342(7) 0.8071(3) 0.0816 1.0000 Uani . . . . . .
C59 C 0.6712(7) 0.6009(6) 0.7952(3) 0.0801 1.0000 Uani . . . . . .
C60 C 0.7419(6) 0.6384(6) 0.7697(3) 0.0722 1.0000 Uani . . . . . .
C61 C 0.9827(5) 1.0680(4) 0.6567(2) 0.0405 1.0000 Uani . . . . . .
C62 C 0.9945(6) 1.0679(6) 0.6984(3) 0.0610 1.0000 Uani . . . . . .
C63 C 1.0789(7) 1.1162(7) 0.7204(3) 0.0770 1.0000 Uani . . . . . .
C64 C 1.1528(6) 1.1725(6) 0.7033(3) 0.0649 1.0000 Uani . . . . . .
C65 C 1.1416(6) 1.1721(5) 0.6621(3) 0.0526 1.0000 Uani . . . . . .
C66 C 1.0591(6) 1.1212(4) 0.6399(2) 0.0478 1.0000 Uani . . . . . .
C67 C 0.8093(6) 1.0675(4) 0.6015(3) 0.0466 1.0000 Uani . . . . . .
C68 C 0.7780(6) 1.1279(5) 0.6244(3) 0.0571 1.0000 Uani . . . . . .
C69 C 0.7220(6) 1.1814(5) 0.6064(3) 0.0619 1.0000 Uani . . . . . .
C70 C 0.7055(8) 1.1713(6) 0.5642(4) 0.0828 1.0000 Uani . . . . . .
C71 C 0.7375(8) 1.1127(7) 0.5425(3) 0.0886 1.0000 Uani . . . . . .
C72 C 0.7913(7) 1.0587(6) 0.5593(3) 0.0680 1.0000 Uani . . . . . .
C73 C 0.6922(5) 0.8308(4) 0.4801(2) 0.0400 1.0000 Uani . . . . . .
C74 C 0.6252(9) 0.8540(7) 0.5036(3) 0.1070 1.0000 Uani . . . . . .
C75 C 0.5539(9) 0.8999(8) 0.4908(4) 0.1261 1.0000 Uani . . . . . .
C76 C 0.5580(6) 0.9270(6) 0.4552(3) 0.0684 1.0000 Uani . . . . . .
C77 C 0.6264(7) 0.9071(5) 0.4305(3) 0.0661 1.0000 Uani . . . . . .
C78 C 0.6972(6) 0.8573(5) 0.4427(2) 0.0576 1.0000 Uani . . . . . .
C79 C 0.8181(6) 0.7146(5) 0.4529(2) 0.0495 1.0000 Uani . . . . . .
C80 C 0.9175(6) 0.7449(5) 0.4409(2) 0.0503 1.0000 Uani . . . . . .
C81 C 0.9451(8) 0.7033(6) 0.4061(3) 0.0661 1.0000 Uani . . . . . .
C82 C 0.8760(8) 0.6356(6) 0.3847(3) 0.0662 1.0000 Uani . . . . . .
C83 C 0.7792(9) 0.6035(6) 0.3973(3) 0.0826 1.0000 Uani . . . . . .
C84 C 0.7482(7) 0.6437(5) 0.4307(2) 0.0530 1.0000 Uani . . . . . .
C85 C 0.8004(6) 0.4701(5) 0.5537(3) 0.0578 1.0000 Uani . . . . . .
C86 C 0.8191(5) 0.5023(5) 0.5178(2) 0.0493 1.0000 Uani . . . . . .
C87 C 0.8651(6) 0.4697(6) 0.4894(3) 0.0634 1.0000 Uani . . . . . .
C88 C 0.8992(6) 0.3935(7) 0.4947(4) 0.0821 1.0000 Uani . . . . . .
C89 C 0.8843(7) 0.3631(6) 0.5288(4) 0.0833 1.0000 Uani . . . . . .
C90 C 0.8356(7) 0.3973(5) 0.5586(3) 0.0747 1.0000 Uani . . . . . .
C97 C 0.4151(8) 0.3519(6) 0.8375(3) 0.0778 1.0000 Uani . . . . . .
C98 C 0.3834(11) 0.4015(8) 0.8754(6) 0.1876 1.0000 Uani . . . . . .
C99 C 0.3280(8) 0.2817(6) 0.8180(4) 0.1027 1.0000 Uani . . . . . .
C100 C 0.4553(8) 0.4066(8) 0.8080(4) 0.1149 1.0000 Uani . . . . . .
C101 C 0.3618(6) 0.1188(6) 0.9211(3) 0.0726 1.0000 Uani . . . . . .
C102 C 0.3234(6) 0.0706(6) 0.8810(3) 0.0638 1.0000 Uani . . . . . .
C103 C 0.2838(8) 0.1724(6) 0.9349(3) 0.0804 1.0000 Uani . . . . . .
C104 C 0.3727(8) 0.0604(6) 0.9544(3) 0.0734 1.0000 Uani . . . . . .
C105 C 0.9577(6) 0.1044(5) 0.8420(2) 0.0524 1.0000 Uani . . . . . .
C156 C 0.9074(6) 0.0420(5) 0.8036(3) 0.0609 1.0000 Uani . . . . . .
C157 C 0.9685(7) 0.0566(7) 0.8763(3) 0.0771 1.0000 Uani . . . . . .
C158 C 1.0568(6) 0.1608(6) 0.8351(3) 0.0686 1.0000 Uani . . . . . .
C117 C 0.5447(6) 0.8960(4) 0.6584(2) 0.0454 1.0000 Uani . . . . . .
C118 C 0.4407(6) 0.8421(5) 0.6662(3) 0.0618 1.0000 Uani . . . . . .
C119 C 0.5315(6) 0.9381(5) 0.6200(2) 0.0569 1.0000 Uani . . . . . .
C120 C 0.5866(6) 0.9556(5) 0.6947(2) 0.0568 1.0000 Uani . . . . . .
C121 C 1.1399(6) 0.8828(5) 0.5779(2) 0.0466 1.0000 Uani . . . . . .
C122 C 1.1760(6) 0.9309(5) 0.6204(3) 0.0613 1.0000 Uani . . . . . .
C123 C 1.1263(5) 0.9411(4) 0.5462(2) 0.0483 1.0000 Uani . . . . . .
C124 C 1.2088(5) 0.8253(4) 0.5644(2) 0.0412 1.0000 Uani . . . . . .
C125 C 1.0857(5) 0.6479(4) 0.6599(2) 0.0424 1.0000 Uani . . . . . .
C126 C 1.0429(7) 0.5935(7) 0.6905(4) 0.1008 1.0000 Uani . . . . . .
C167 C 1.1183(9) 0.5992(7) 0.6254(4) 0.1077 1.0000 Uani . . . . . .
C168 C 1.1760(7) 0.7141(6) 0.6776(3) 0.0809 1.0000 Uani . . . . . .
C169 C 1.1706(9) 0.4558(9) 0.7651(4) 0.1091 1.0000 Uani D . . . . .
C130 C 1.2145(8) 0.5408(8) 0.7828(3) 0.0963 1.0000 Uani D . . . . .
C131 C 1.2929(8) 0.5831(8) 0.7634(3) 0.1019 1.0000 Uani D . . . . .
C132 C 1.3315(9) 0.5447(9) 0.7264(3) 0.1012 1.0000 Uani D . . . . .
C133 C 1.2764(9) 0.4657(9) 0.7162(4) 0.1150 1.0000 Uani D . . . . .
C134 C 1.1985(9) 0.4211(9) 0.7337(4) 0.1092 1.0000 Uani D . . . . .
O1 O 0.6433(4) 0.2969(3) 0.91785(18) 0.0578 1.0000 Uani . . . . . .
O2 O 0.6045(4) 0.1884(3) 0.86043(18) 0.0593 1.0000 Uani . . . . . .
O3 O 0.7824(4) 0.2949(3) 0.86596(18) 0.0590 1.0000 Uani . . . . . .
O4 O 0.7577(3) 0.1852(3) 0.91178(16) 0.0520 1.0000 Uani . . . . . .
O5 O 0.8969(3) 0.8151(2) 0.64125(11) 0.0255 1.0000 Uani . . . . . .
O6 O 0.8556(3) 0.7021(2) 0.58010(12) 0.0291 1.0000 Uani . . . . . .
O7 O 0.7432(3) 0.8150(3) 0.58735(12) 0.0287 1.0000 Uani . . . . . .
O8 O 0.7157(3) 0.7062(2) 0.63359(12) 0.0278 1.0000 Uani . . . . . .
O9 O 0.6830(4) 0.4302(3) 0.87208(17) 0.0601 1.0000 Uani . . . . . .
O10 O 0.8217(4) 0.4278(3) 0.92930(17) 0.0625 1.0000 Uani . . . . . .
O11 O 0.6306(4) 0.1832(3) 0.97661(17) 0.0583 1.0000 Uani . . . . . .
O12 O 0.7911(4) 0.3008(4) 0.98275(17) 0.0652 1.0000 Uani . . . . . .
O13 O 0.5824(4) 0.0552(3) 0.90776(17) 0.0568 1.0000 Uani . . . . . .
O14 O 0.6936(4) 0.0506(3) 0.84807(17) 0.0585 1.0000 Uani . . . . . .
O15 O 0.7256(4) 0.1779(3) 0.79507(15) 0.0500 1.0000 Uani . . . . . .
O16 O 0.6461(4) 0.3060(3) 0.80291(17) 0.0534 1.0000 Uani . . . . . .
O17 O 0.7722(4) 0.8234(3) 0.70512(15) 0.0417 1.0000 Uani . . . . . .
O18 O 0.8540(3) 0.6958(3) 0.69685(13) 0.0360 1.0000 Uani . . . . . .
O19 O 0.8052(3) 0.9509(3) 0.65164(14) 0.0352 1.0000 Uani . . . . . .
O20 O 0.9205(3) 0.9471(3) 0.59276(14) 0.0375 1.0000 Uani . . . . . .
O21 O 0.8698(3) 0.8187(3) 0.52331(13) 0.0360 1.0000 Uani . . . . . .
O22 O 0.7074(3) 0.6978(3) 0.51664(13) 0.0335 1.0000 Uani . . . . . .
O23 O 0.6780(3) 0.5727(3) 0.57004(15) 0.0388 1.0000 Uani . . . . . .
O24 O 0.8172(3) 0.5690(3) 0.62609(14) 0.0364 1.0000 Uani . . . . . .
O25 O 0.4626(4) 0.1703(3) 0.92107(18) 0.0619 1.0000 Uani . . . . . .
O26 O 0.4960(4) 0.3158(3) 0.85427(18) 0.0608 1.0000 Uani . . . . . .
O27 O 0.9465(3) 0.3138(3) 0.93008(17) 0.0685 1.0000 Uani D . . . . .
O28 O 0.8859(4) 0.1576(3) 0.85053(16) 0.0553 1.0000 Uani . . . . . .
O29 O 0.5526(3) 0.6875(3) 0.57058(13) 0.0406 1.0000 Uani D . . . . .
O30 O 0.6136(3) 0.8431(3) 0.65023(14) 0.0380 1.0000 Uani . . . . . .
O31 O 1.0408(3) 0.8319(3) 0.58016(14) 0.0376 1.0000 Uani . . . . . .
O32 O 1.0075(3) 0.6838(3) 0.64503(13) 0.0342 1.0000 Uani . . . . . .
P1 P 0.76317(18) 0.48025(15) 0.90682(8) 0.0664 1.0000 Uani . . . . . .
P2 P 0.72588(17) 0.23601(16) 1.00339(7) 0.0604 1.0000 Uani D . . . . .
P3 P 0.62334(17) 0.00121(13) 0.87504(7) 0.0523 1.0000 Uani . . . . . .
P4 P 0.67690(16) 0.23720(13) 0.77465(7) 0.0499 1.0000 Uani . . . . . .
P5 P 0.82356(14) 0.76332(11) 0.72518(6) 0.0373 1.0000 Uani . . . . . .
P6 P 0.87702(14) 0.99894(11) 0.62477(6) 0.0384 1.0000 Uani . . . . . .
P7 P 0.77543(14) 0.76568(11) 0.49704(6) 0.0360 1.0000 Uani . . . . . .
P8 P 0.73943(14) 0.52145(11) 0.59219(6) 0.0403 1.0000 Uani D . . . . .
Ti1 Ti 0.80961(10) 0.30425(9) 0.92352(4) 0.0507 1.0000 Uani . . . . . .
Ti2 Ti 0.59666(10) 0.18068(9) 0.91629(5) 0.0518 1.0000 Uani . . . . . .
Ti3 Ti 0.75950(11) 0.17505(9) 0.85480(5) 0.0491 1.0000 Uani . . . . . .
Ti4 Ti 0.6237(3) 0.3061(3) 0.86245(15) 0.1251 1.0000 Uani . . . . . .
Ti5 Ti 0.87615(9) 0.69530(7) 0.63766(4) 0.0320 1.0000 Uani . . . . . .
Ti6 Ti 0.90324(9) 0.82021(7) 0.58324(4) 0.0323 1.0000 Uani . . . . . .
Ti7 Ti 0.69027(9) 0.69680(7) 0.57658(4) 0.0329 1.0000 Uani . . . . . .
Ti8 Ti 0.74057(9) 0.82565(7) 0.64526(4) 0.0329 1.0000 Uani . . . . . .
C136 C 0.6248(6) 0.3059(4) 0.8619(2) -0.0325 1.0000 Uani . . . . . .
C139 C 0.4306(10) 0.6277(10) 0.6126(4) 0.0672 0.4029 Uani D . . 1 1 .
C147 C 0.3927(6) 0.6059(7) 0.5828(3) 0.0731 0.5971 Uani D . . 1 2 .
C138 C 0.4360(9) 0.5622(6) 0.5439(5) 0.0657 0.4029 Uani D . . 1 1 .
C148 C 0.4677(7) 0.5815(6) 0.5193(3) 0.0600 0.5971 Uani D . . 1 2 .
C137 C 0.3795(6) 0.6931(9) 0.5553(5) 0.0627 0.4029 Uani D . . 1 1 .
C149 C 0.4033(6) 0.7077(6) 0.5354(3) 0.0617 0.5971 Uani D . . 1 2 .
C107 C 0.4478(4) 0.6418(5) 0.5705(3) 0.0591 0.4029 Uani D . . 1 1 .
C106 C 0.4523(4) 0.6449(4) 0.55169(19) 0.0477 0.5971 Uani D . . 1 2 .
C910 C 0.6581(6) 0.4317(4) 0.6085(3) 0.3724 0.2916 Uani D . . 2 1 .
C911 C 0.6450(4) 0.4500(3) 0.61550(14) 0.0708 0.7084 Uani D . . 2 2 .
C960 C 0.6709(10) 0.4205(7) 0.6502(3) 0.3725 0.2916 Uani D . . 2 1 .
C961 C 0.6212(5) 0.4767(4) 0.65520(18) 0.0754 0.7084 Uani D . . 2 2 .
C950 C 0.5374(5) 0.4227(5) 0.6722(2) 0.0800 0.7084 Uani D . . 2 2 .
C951 C 0.5965(13) 0.3542(8) 0.6644(6) 0.3724 0.2916 Uani D . . 2 1 .
C940 C 0.4913(5) 0.3504(5) 0.6474(3) 0.0804 0.7084 Uani D . . 2 2 .
C941 C 0.5215(11) 0.3094(6) 0.6353(7) 0.3725 0.2916 Uani D . . 2 1 .
C930 C 0.5069(5) 0.3199(4) 0.6091(3) 0.0780 0.7084 Uani D . . 2 2 .
C931 C 0.5028(7) 0.3149(5) 0.5952(7) 0.3725 0.2916 Uani D . . 2 1 .
C920 C 0.5898(5) 0.3734(3) 0.5915(2) 0.0731 0.7084 Uani D . . 2 2 .
C921 C 0.5764(6) 0.3808(5) 0.5804(5) 0.3726 0.2916 Uani D . . 2 1 .
C431 C 0.8502(7) 0.5524(5) 0.8866(4) 0.1006 1.0000 Uani D . . 3 1 .
C441 C 0.9152(7) 0.6290(6) 0.9053(5) 0.1227 1.0000 Uani D . . 3 1 .
C451 C 0.9852(8) 0.6783(7) 0.8931(5) 0.1342 1.0000 Uani D . . 3 1 .
C461 C 1.0104(8) 0.6617(7) 0.8563(5) 0.1241 1.0000 Uani D . . 3 1 .
C471 C 0.9566(8) 0.5840(7) 0.8277(5) 0.1260 1.0000 Uani D . . 3 1 .
C481 C 0.8782(7) 0.5331(7) 0.8456(4) 0.1036 1.0000 Uani D . . 3 1 .
C371 C 0.6975(7) 0.5348(9) 0.9449(5) 0.1449 1.0000 Uani D . . 4 1 .
C380 C 0.6787(7) 0.4924(10) 0.9801(5) 0.1602 1.0000 Uani D . . 4 1 .
C390 C 0.6273(7) 0.5355(10) 1.0113(5) 0.1701 1.0000 Uani D . . 4 1 .
C401 C 0.6035(7) 0.6133(10) 1.0022(6) 0.1663 1.0000 Uani D . . 4 1 .
C411 C 0.6262(7) 0.6568(10) 0.9643(6) 0.1677 1.0000 Uani D . . 4 1 .
C421 C 0.6720(6) 0.6107(8) 0.9378(5) 0.1544 1.0000 Uani D . . 4 1 .
C109 C 1.0448(4) 0.3588(5) 0.9303(3) 0.0883 0.4332 Uani D . . 5 1 .
C108 C 1.0392(4) 0.3572(5) 0.9473(2) 0.0943 0.5668 Uani D . . 5 2 .
C128 C 1.0311(10) 0.4244(8) 0.9844(4) 0.1037 0.5668 Uani D . . 5 2 .
C113 C 1.0673(10) 0.4453(7) 0.9595(6) 0.0921 0.4332 Uani D . . 5 1 .
C127 C 1.1088(8) 0.2997(9) 0.9645(5) 0.1020 0.5668 Uani D . . 5 2 .
C114 C 1.1296(7) 0.3111(10) 0.9448(5) 0.0895 0.4332 Uani D . . 5 1 .
C129 C 1.1067(8) 0.4079(9) 0.9170(4) 0.1054 0.5668 Uani D . . 5 2 .
C112 C 1.0731(10) 0.3823(11) 0.8870(5) 0.0908 0.4332 Uani D . . 5 1 .
C250 C 0.8139(4) 0.1742(4) 1.02061(16) 0.0691 0.7233 Uani D . . 6 1 .
C251 C 0.7966(6) 0.1580(4) 1.0177(2) 0.0573 0.2767 Uani D . . 6 2 .
C260 C 0.8356(7) 0.1099(5) 0.9892(3) 0.0591 0.2767 Uani D . . 6 2 .
C261 C 0.8940(5) 0.1607(5) 0.99905(19) 0.0806 0.7233 Uani D . . 6 1 .
C270 C 0.8944(7) 0.0546(5) 0.9993(5) 0.0643 0.2767 Uani D . . 6 2 .
C271 C 0.9620(5) 0.1147(5) 1.0116(2) 0.0868 0.7233 Uani D . . 6 1 .
C280 C 0.9136(7) 0.0468(6) 1.0395(6) 0.0652 0.2767 Uani D . . 6 2 .
C281 C 0.9489(6) 0.0811(5) 1.0472(3) 0.0866 0.7233 Uani D . . 6 1 .
C290 C 0.8680(6) 0.0930(5) 1.0692(2) 0.0830 0.7233 Uani D . . 6 1 .
C291 C 0.8745(7) 0.0943(7) 1.0688(4) 0.0639 0.2767 Uani D . . 6 2 .
C300 C 0.8016(5) 0.1393(4) 1.05533(19) 0.0705 0.7233 Uani D . . 6 1 .
C301 C 0.8159(7) 0.1487(6) 1.0571(3) 0.0596 0.2767 Uani D . . 6 2 .
C25 C 1.4243(14) 0.6002(15) 0.7068(7) 0.1065 0.4682 Uani D . . 7 2 .
C1290 C 1.1004(15) 0.4185(15) 0.7818(7) 0.1255 0.5318 Uani D . . 7 1 .
H21 H 0.8442 0.1959 0.7336 0.0722 1.0000 Uiso R . . . . .
H31 H 0.9627 0.2613 0.6938 0.0901 1.0000 Uiso R . . . . .
H41 H 0.9534 0.3905 0.6731 0.1156 1.0000 Uiso R . . . . .
H51 H 0.8157 0.4527 0.6945 0.1081 1.0000 Uiso R . . . . .
H61 H 0.7051 0.3927 0.7384 0.1149 1.0000 Uiso R . . . . .
H81 H 0.5843 0.2210 0.6933 0.1120 1.0000 Uiso R . . . . .
H91 H 0.4340 0.1401 0.6583 0.1122 1.0000 Uiso R . . . . .
H101 H 0.3053 0.0568 0.6909 0.0850 1.0000 Uiso R . . . . .
H111 H 0.3461 0.0514 0.7592 0.0840 1.0000 Uiso R . . . . .
H121 H 0.5069 0.1205 0.7923 0.0771 1.0000 Uiso R . . . . .
H141 H 0.5556 -0.0246 0.7923 0.0779 1.0000 Uiso R . . . . .
H151 H 0.4125 -0.1175 0.7514 0.0752 1.0000 Uiso R . . . . .
H161 H 0.2902 -0.2036 0.7807 0.0768 1.0000 Uiso R . . . . .
H171 H 0.3036 -0.2122 0.8457 0.0809 1.0000 Uiso R . . . . .
H181 H 0.4444 -0.1211 0.8898 0.0720 1.0000 Uiso R . . . . .
H201 H 0.7196 -0.1314 0.8481 0.0830 1.0000 Uiso R . . . . .
H211 H 0.7997 -0.2184 0.8761 0.0981 1.0000 Uiso R . . . . .
H221 H 0.8237 -0.2109 0.9451 0.1390 1.0000 Uiso R . . . . .
H231 H 0.7784 -0.1013 0.9845 0.1820 1.0000 Uiso R . . . . .
H241 H 0.6903 -0.0155 0.9569 0.1440 1.0000 Uiso R . . . . .
H321 H 0.5451 0.2111 1.0455 0.0852 1.0000 Uiso R . . . . .
H331 H 0.4942 0.2761 1.1033 0.0953 1.0000 Uiso R . . . . .
H341 H 0.6062 0.3921 1.1429 0.0938 1.0000 Uiso R . . . . .
H351 H 0.7608 0.4426 1.1168 0.1221 1.0000 Uiso R . . . . .
H361 H 0.8148 0.3716 1.0632 0.1104 1.0000 Uiso R . . . . .
H501 H 1.0027 0.8740 0.7075 0.0732 1.0000 Uiso R . . . . .
H511 H 1.1569 0.9543 0.7418 0.0839 1.0000 Uiso R . . . . .
H521 H 1.1883 0.9397 0.8090 0.1040 1.0000 Uiso R . . . . .
H531 H 1.0766 0.8595 0.8427 0.0958 1.0000 Uiso R . . . . .
H541 H 0.9128 0.7894 0.8097 0.0901 1.0000 Uiso R . . . . .
H561 H 0.6557 0.8021 0.7647 0.0769 1.0000 Uiso R . . . . .
H571 H 0.5385 0.7381 0.8069 0.0939 1.0000 Uiso R . . . . .
H581 H 0.5531 0.6072 0.8236 0.0942 1.0000 Uiso R . . . . .
H591 H 0.6748 0.5495 0.8023 0.1030 1.0000 Uiso R . . . . .
H601 H 0.7910 0.6115 0.7601 0.0840 1.0000 Uiso R . . . . .
H621 H 0.9431 1.0340 0.7104 0.0729 1.0000 Uiso R . . . . .
H631 H 1.0876 1.1145 0.7480 0.1033 1.0000 Uiso R . . . . .
H641 H 1.2101 1.2077 0.7189 0.0802 1.0000 Uiso R . . . . .
H651 H 1.1902 1.2083 0.6496 0.0611 1.0000 Uiso R . . . . .
H661 H 1.0538 1.1220 0.6126 0.0620 1.0000 Uiso R . . . . .
H681 H 0.7930 1.1351 0.6526 0.0709 1.0000 Uiso R . . . . .
H691 H 0.6953 1.2219 0.6221 0.0750 1.0000 Uiso R . . . . .
H701 H 0.6707 1.2071 0.5518 0.1050 1.0000 Uiso R . . . . .
H711 H 0.7232 1.1063 0.5147 0.1089 1.0000 Uiso R . . . . .
H721 H 0.8122 1.0173 0.5431 0.0830 1.0000 Uiso R . . . . .
H741 H 0.6212 0.8370 0.5291 0.1319 1.0000 Uiso R . . . . .
H751 H 0.5068 0.9153 0.5079 0.1462 1.0000 Uiso R . . . . .
H761 H 0.5108 0.9574 0.4466 0.0858 1.0000 Uiso R . . . . .
H771 H 0.6293 0.9248 0.4051 0.0750 1.0000 Uiso R . . . . .
H781 H 0.7460 0.8442 0.4257 0.0709 1.0000 Uiso R . . . . .
H801 H 0.9627 0.7910 0.4556 0.0607 1.0000 Uiso R . . . . .
H811 H 1.0100 0.7226 0.3975 0.0788 1.0000 Uiso R . . . . .
H821 H 0.8935 0.6092 0.3613 0.0769 1.0000 Uiso R . . . . .
H831 H 0.7340 0.5560 0.3833 0.0999 1.0000 Uiso R . . . . .
H841 H 0.6828 0.6234 0.4388 0.0640 1.0000 Uiso R . . . . .
H861 H 0.7950 0.5499 0.5144 0.0677 1.0000 Uiso R . . . . .
H871 H 0.8762 0.4929 0.4659 0.0770 1.0000 Uiso R . . . . .
H881 H 0.9319 0.3665 0.4749 0.1057 1.0000 Uiso R . . . . .
H891 H 0.9080 0.3154 0.5326 0.0990 1.0000 Uiso R . . . . .
H901 H 0.8280 0.3740 0.5819 0.0933 1.0000 Uiso R . . . . .
H981 H 0.3571 0.4481 0.8674 0.2831 1.0000 Uiso R . . . . .
H983 H 0.4422 0.4219 0.8956 0.2831 1.0000 Uiso R . . . . .
H982 H 0.3288 0.3653 0.8871 0.2831 1.0000 Uiso R . . . . .
H991 H 0.3526 0.2498 0.7965 0.1720 1.0000 Uiso R . . . . .
H993 H 0.3054 0.2462 0.8378 0.1719 1.0000 Uiso R . . . . .
H992 H 0.2704 0.3022 0.8077 0.1718 1.0000 Uiso R . . . . .
H1001 H 0.4675 0.3734 0.7841 0.1633 1.0000 Uiso R . . . . .
H1003 H 0.5196 0.4450 0.8191 0.1630 1.0000 Uiso R . . . . .
H1002 H 0.4068 0.4392 0.8003 0.1629 1.0000 Uiso R . . . . .
H1021 H 0.3666 0.0320 0.8734 0.1013 1.0000 Uiso R . . . . .
H1023 H 0.2518 0.0396 0.8814 0.1012 1.0000 Uiso R . . . . .
H1022 H 0.3266 0.1107 0.8620 0.1010 1.0000 Uiso R . . . . .
H1031 H 0.3082 0.2039 0.9612 0.1130 1.0000 Uiso R . . . . .
H1033 H 0.2145 0.1384 0.9357 0.1129 1.0000 Uiso R . . . . .
H1032 H 0.2815 0.2107 0.9156 0.1131 1.0000 Uiso R . . . . .
H1041 H 0.4025 0.0948 0.9793 0.1060 1.0000 Uiso R . . . . .
H1043 H 0.3058 0.0255 0.9586 0.1060 1.0000 Uiso R . . . . .
H1042 H 0.4191 0.0249 0.9463 0.1058 1.0000 Uiso R . . . . .
H1061 H 0.8907 0.0734 0.7821 0.0927 1.0000 Uiso R . . . . .
H1063 H 0.9582 0.0109 0.7957 0.0930 1.0000 Uiso R . . . . .
H1062 H 0.8458 0.0035 0.8099 0.0926 1.0000 Uiso R . . . . .
H1071 H 0.9915 0.0957 0.9006 0.1149 1.0000 Uiso R . . . . .
H1073 H 1.0196 0.0237 0.8710 0.1151 1.0000 Uiso R . . . . .
H1072 H 0.9030 0.0198 0.8794 0.1149 1.0000 Uiso R . . . . .
H1081 H 1.0791 0.2032 0.8582 0.1111 1.0000 Uiso R . . . . .
H1083 H 1.1065 0.1268 0.8307 0.1110 1.0000 Uiso R . . . . .
H1082 H 1.0452 0.1867 0.8112 0.1110 1.0000 Uiso R . . . . .
H1181 H 0.4490 0.8153 0.6896 0.0867 1.0000 Uiso R . . . . .
H1183 H 0.3893 0.8749 0.6701 0.0867 1.0000 Uiso R . . . . .
H1182 H 0.4165 0.8001 0.6433 0.0872 1.0000 Uiso R . . . . .
H1191 H 0.5968 0.9716 0.6149 0.0871 1.0000 Uiso R . . . . .
H1193 H 0.4801 0.9703 0.6233 0.0871 1.0000 Uiso R . . . . .
H1192 H 0.5077 0.8952 0.5970 0.0869 1.0000 Uiso R . . . . .
H1201 H 0.6503 0.9905 0.6896 0.0843 1.0000 Uiso R . . . . .
H1203 H 0.5986 0.9252 0.7163 0.0842 1.0000 Uiso R . . . . .
H1202 H 0.5382 0.9898 0.7020 0.0837 1.0000 Uiso R . . . . .
H1221 H 1.1721 0.8934 0.6402 0.0827 1.0000 Uiso R . . . . .
H1222 H 1.2463 0.9622 0.6202 0.0829 1.0000 Uiso R . . . . .
H1223 H 1.1315 0.9693 0.6263 0.0829 1.0000 Uiso R . . . . .
H1232 H 1.1143 0.9106 0.5193 0.0748 1.0000 Uiso R . . . . .
H1231 H 1.1887 0.9838 0.5478 0.0751 1.0000 Uiso R . . . . .
H1233 H 1.0703 0.9677 0.5515 0.0748 1.0000 Uiso R . . . . .
H1242 H 1.1870 0.8008 0.5371 0.0627 1.0000 Uiso R . . . . .
H1241 H 1.2783 0.8568 0.5668 0.0633 1.0000 Uiso R . . . . .
H1243 H 1.2031 0.7819 0.5811 0.0631 1.0000 Uiso R . . . . .
H1262 H 1.0317 0.6286 0.7137 0.1600 1.0000 Uiso R . . . . .
H1261 H 1.0909 0.5601 0.6978 0.1599 1.0000 Uiso R . . . . .
H1263 H 0.9775 0.5569 0.6791 0.1600 1.0000 Uiso R . . . . .
H1272 H 1.1618 0.6355 0.6100 0.1620 1.0000 Uiso R . . . . .
H1271 H 1.1571 0.5622 0.6351 0.1619 1.0000 Uiso R . . . . .
H1273 H 1.0598 0.5673 0.6084 0.1619 1.0000 Uiso R . . . . .
H1282 H 1.1977 0.7521 0.6587 0.1168 1.0000 Uiso R . . . . .
H1281 H 1.1580 0.7445 0.7014 0.1169 1.0000 Uiso R . . . . .
H1283 H 1.2348 0.6914 0.6859 0.1168 1.0000 Uiso R . . . . .
H1301 H 1.1914 0.5642 0.8065 0.1200 1.0000 Uiso R . . . . .
H1311 H 1.3233 0.6392 0.7736 0.1231 1.0000 Uiso R . . . . .
H1331 H 1.2954 0.4379 0.6932 0.1383 1.0000 Uiso R . . . . .
H1341 H 1.1665 0.3663 0.7230 0.1320 1.0000 Uiso R . . . . .
H9501 H 0.5158 0.4354 0.6975 0.0933 0.7084 Uiso R . . 2 2 .
H9511 H 0.6002 0.3435 0.6910 0.4340 0.2916 Uiso R . . 2 1 .
H9401 H 0.4373 0.3174 0.6581 0.0941 0.7084 Uiso R . . 2 2 .
H9411 H 0.4747 0.2672 0.6448 0.4340 0.2916 Uiso R . . 2 1 .
H9301 H 0.4694 0.2700 0.5954 0.0908 0.7084 Uiso R . . 2 2 .
H9311 H 0.4477 0.2792 0.5790 0.4340 0.2916 Uiso R . . 2 1 .
H4411 H 0.9052 0.6478 0.9315 0.1590 1.0000 Uiso R . . 3 1 .
H4511 H 1.0214 0.7279 0.9081 0.1711 1.0000 Uiso R . . 3 1 .
H4611 H 1.0629 0.6967 0.8457 0.1679 1.0000 Uiso R . . 3 1 .
H3801 H 0.6968 0.4426 0.9839 0.1920 1.0000 Uiso R . . 4 1 .
H3901 H 0.6114 0.5139 1.0351 0.2040 1.0000 Uiso R . . 4 1 .
H4011 H 0.5710 0.6394 1.0223 0.1981 1.0000 Uiso R . . 4 1 .
H4111 H 0.6103 0.7073 0.9609 0.2010 1.0000 Uiso R . . 4 1 .
H4211 H 0.6869 0.6316 0.9136 0.1870 1.0000 Uiso R . . 4 1 .
H2601 H 0.8222 0.1144 0.9621 0.0701 0.2767 Uiso R . . 6 2 .
H2611 H 0.9041 0.1832 0.9752 0.0929 0.7233 Uiso R . . 6 1 .
H2701 H 0.9229 0.0243 0.9797 0.0750 0.2767 Uiso R . . 6 2 .
H2711 H 1.0163 0.1076 0.9963 0.0982 0.7233 Uiso R . . 6 1 .
H2801 H 0.9542 0.0111 1.0470 0.0760 0.2767 Uiso R . . 6 2 .
H2811 H 0.9946 0.0506 1.0562 0.1000 0.7233 Uiso R . . 6 1 .
H2901 H 0.8571 0.0689 1.0930 0.0999 0.7233 Uiso R . . 6 1 .
H2911 H 0.8860 0.0891 1.0959 0.0770 0.2767 Uiso R . . 6 2 .
H3001 H 0.7468 0.1477 1.0700 0.0869 0.7233 Uiso R . . 6 1 .
H3011 H 0.7861 0.1787 1.0766 0.0710 0.2767 Uiso R . . 6 2 .
H253 H 1.4789 0.5702 0.6987 0.1649 0.4682 Uiso R . . 7 2 .
H251 H 1.4532 0.6475 0.7285 0.1649 0.4682 Uiso R . . 7 2 .
H252 H 1.3919 0.6194 0.6831 0.1650 0.4682 Uiso R . . 7 2 .
H4811 H 0.8414 0.4838 0.8305 0.1381 1.0000 Uiso R . . 3 1 .
H4711 H 0.9715 0.5693 0.8014 0.1688 1.0000 Uiso R . . 3 1 .
H9601 H 0.7251 0.4550 0.6674 0.4340 0.2916 Uiso R . . 2 1 .
H9211 H 0.5703 0.3890 0.5535 0.4340 0.2916 Uiso R . . 2 1 .
H9611 H 0.6583 0.5269 0.6696 0.0879 0.7084 Uiso R . . 2 2 .
H9201 H 0.6056 0.3590 0.5655 0.0850 0.7084 Uiso R . . 2 2 .
H1291 H 1.1273 0.4236 0.8122 0.1918 0.5318 Uiso R . . 7 1 .
H1292 H 1.0894 0.3585 0.7674 0.1920 0.5318 Uiso R . . 7 1 .
H1293 H 1.0346 0.4414 0.7782 0.1920 0.5318 Uiso R . . 7 1 .
H1131 H 1.1314 0.4789 0.9529 0.1489 0.4332 Uiso R . . 5 1 .
H1132 H 1.0737 0.4364 0.9872 0.1492 0.4332 Uiso R . . 5 1 .
H1133 H 1.0121 0.4733 0.9549 0.1491 0.4332 Uiso R . . 5 1 .
H1121 H 1.1268 0.4328 0.8887 0.1421 0.4332 Uiso R . . 5 1 .
H1122 H 1.0117 0.3899 0.8722 0.1421 0.4332 Uiso R . . 5 1 .
H1123 H 1.0970 0.3369 0.8730 0.1421 0.4332 Uiso R . . 5 1 .
H1141 H 1.1936 0.3517 0.9532 0.1461 0.4332 Uiso R . . 5 1 .
H1142 H 1.1052 0.2825 0.9671 0.1462 0.4332 Uiso R . . 5 1 .
H1143 H 1.1389 0.2717 0.9225 0.1460 0.4332 Uiso R . . 5 1 .
H1294 H 1.1748 0.4364 0.9299 0.1501 0.5668 Uiso R . . 5 2 .
H1295 H 1.0701 0.4483 0.9087 0.1500 0.5668 Uiso R . . 5 2 .
H1296 H 1.1143 0.3694 0.8942 0.1501 0.5668 Uiso R . . 5 2 .
H1284 H 1.1003 0.4570 0.9928 0.1482 0.5668 Uiso R . . 5 2 .
H1285 H 1.0026 0.3964 1.0065 0.1481 0.5668 Uiso R . . 5 2 .
H1286 H 0.9874 0.4606 0.9765 0.1480 0.5668 Uiso R . . 5 2 .
H1274 H 1.1765 0.3376 0.9774 0.1481 0.5668 Uiso R . . 5 2 .
H1275 H 1.0691 0.2679 0.9851 0.1479 0.5668 Uiso R . . 5 2 .
H1276 H 1.1194 0.2600 0.9405 0.1480 0.5668 Uiso R . . 5 2 .
H1391 H 0.3840 0.5738 0.6114 0.0962 0.4029 Uiso R . . 1 1 .
H1392 H 0.3989 0.6701 0.6253 0.0959 0.4029 Uiso R . . 1 1 .
H1393 H 0.4944 0.6285 0.6282 0.0960 0.4029 Uiso R . . 1 1 .
H1471 H 0.3404 0.5592 0.5691 0.1161 0.5971 Uiso R . . 1 2 .
H1472 H 0.3611 0.6471 0.5969 0.1160 0.5971 Uiso R . . 1 2 .
H1473 H 0.4394 0.5871 0.6008 0.1162 0.5971 Uiso R . . 1 2 .
H1381 H 0.3850 0.5196 0.5532 0.0930 0.4029 Uiso R . . 1 1 .
H1382 H 0.5025 0.5474 0.5443 0.0931 0.4029 Uiso R . . 1 1 .
H1383 H 0.4135 0.5712 0.5172 0.0931 0.4029 Uiso R . . 1 1 .
H1481 H 0.4007 0.5530 0.5062 0.0941 0.5971 Uiso R . . 1 2 .
H1482 H 0.5020 0.5426 0.5304 0.0943 0.5971 Uiso R . . 1 2 .
H1483 H 0.5090 0.6087 0.4999 0.0938 0.5971 Uiso R . . 1 2 .
H1491 H 0.3369 0.6801 0.5216 0.0960 0.5971 Uiso R . . 1 2 .
H1492 H 0.3956 0.7497 0.5570 0.0962 0.5971 Uiso R . . 1 2 .
H1493 H 0.4475 0.7340 0.5167 0.0961 0.5971 Uiso R . . 1 2 .
H1371 H 0.3150 0.6571 0.5432 0.0899 0.4029 Uiso R . . 1 1 .
H1372 H 0.3666 0.7312 0.5775 0.0901 0.4029 Uiso R . . 1 1 .
H1373 H 0.4141 0.7237 0.5353 0.0903 0.4029 Uiso R . . 1 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.14383(15)

loop_
_oxford_twin_element_scale_factors
0.712(4)
0.288(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.351(11) yes
C1 . C6 . 1.474(12) yes
C1 . P4 . 1.796(9) yes
C2 . C3 . 1.368(12) yes
C2 . H21 . 0.937 no
C3 . C4 . 1.422(13) yes
C3 . H31 . 0.943 no
C4 . C5 . 1.445(14) yes
C4 . H41 . 0.942 no
C5 . C6 . 1.346(13) yes
C5 . H51 . 0.948 no
C6 . H61 . 0.947 no
C7 . C8 . 1.344(12) yes
C7 . C12 . 1.352(11) yes
C7 . P4 . 1.828(8) yes
C8 . C9 . 1.389(13) yes
C8 . H81 . 0.932 no
C9 . C10 . 1.400(15) yes
C9 . H91 . 0.938 no
C10 . C11 . 1.403(13) yes
C10 . H101 . 0.927 no
C11 . C12 . 1.397(12) yes
C11 . H111 . 0.932 no
C12 . H121 . 0.939 no
C13 . C14 . 1.360(11) yes
C13 . C18 . 1.420(11) yes
C13 . P3 . 1.779(9) yes
C14 . C15 . 1.464(12) yes
C14 . H141 . 0.935 no
C15 . C16 . 1.358(12) yes
C15 . H151 . 0.917 no
C16 . C17 . 1.290(12) yes
C16 . H161 . 0.931 no
C17 . C18 . 1.457(12) yes
C17 . H171 . 0.933 no
C18 . H181 . 0.940 no
C19 . C20 . 1.420(12) yes
C19 . C24 . 1.359(13) yes
C19 . P3 . 1.815(9) yes
C20 . C21 . 1.332(11) yes
C20 . H201 . 0.917 no
C21 . C22 . 1.349(14) yes
C21 . H211 . 0.915 no
C22 . C23 . 1.401(17) yes
C22 . H221 . 0.929 no
C23 . C24 . 1.343(15) yes
C23 . H231 . 0.927 no
C24 . H241 . 0.936 no
C31 . C32 . 1.332(11) yes
C31 . C36 . 1.391(13) yes
C31 . P2 . 1.751(9) yes
C32 . C33 . 1.412(12) yes
C32 . H321 . 0.926 no
C33 . C34 . 1.417(14) yes
C33 . H331 . 0.928 no
C34 . C35 . 1.355(13) yes
C34 . H341 . 0.941 no
C35 . C36 . 1.355(13) yes
C35 . H351 . 0.943 no
C36 . H361 . 0.933 no
C49 . C50 . 1.399(10) yes
C49 . C54 . 1.386(11) yes
C49 . P5 . 1.802(7) yes
C50 . C51 . 1.402(11) yes
C50 . H501 . 0.936 no
C51 . C52 . 1.400(14) yes
C51 . H511 . 0.932 no
C52 . C53 . 1.314(15) yes
C52 . H521 . 0.918 no
C53 . C54 . 1.419(12) yes
C53 . H531 . 0.928 no
C54 . H541 . 0.928 no
C55 . C56 . 1.355(11) yes
C55 . C60 . 1.344(11) yes
C55 . P5 . 1.817(7) yes
C56 . C57 . 1.407(11) yes
C56 . H561 . 0.930 no
C57 . C58 . 1.408(13) yes
C57 . H571 . 0.919 no
C58 . C59 . 1.265(12) yes
C58 . H581 . 0.928 no
C59 . C60 . 1.403(11) yes
C59 . H591 . 0.920 no
C60 . H601 . 0.919 no
C61 . C62 . 1.398(11) yes
C61 . C66 . 1.385(10) yes
C61 . P6 . 1.799(7) yes
C62 . C63 . 1.343(12) yes
C62 . H621 . 0.929 no
C63 . C64 . 1.399(12) yes
C63 . H631 . 0.929 no
C64 . C65 . 1.379(12) yes
C64 . H641 . 0.935 no
C65 . C66 . 1.344(10) yes
C65 . H651 . 0.937 no
C66 . H661 . 0.917 no
C67 . C68 . 1.341(10) yes
C67 . C72 . 1.408(11) yes
C67 . P6 . 1.806(7) yes
C68 . C69 . 1.433(10) yes
C68 . H681 . 0.941 no
C69 . C70 . 1.402(13) yes
C69 . H691 . 0.948 no
C70 . C71 . 1.305(13) yes
C70 . H701 . 0.943 no
C71 . C72 . 1.404(11) yes
C71 . H711 . 0.929 no
C72 . H721 . 0.925 no
C73 . C74 . 1.313(11) yes
C73 . C78 . 1.377(10) yes
C73 . P7 . 1.812(6) yes
C74 . C75 . 1.410(11) yes
C74 . H741 . 0.934 no
C75 . C76 . 1.322(12) yes
C75 . H751 . 0.931 no
C76 . C77 . 1.334(11) yes
C76 . H761 . 0.937 no
C77 . C78 . 1.446(10) yes
C77 . H771 . 0.934 no
C78 . H781 . 0.932 no
C79 . C80 . 1.407(10) yes
C79 . C84 . 1.422(11) yes
C79 . P7 . 1.802(8) yes
C80 . C81 . 1.393(11) yes
C80 . H801 . 0.927 no
C81 . C82 . 1.375(13) yes
C81 . H811 . 0.928 no
C82 . C83 . 1.390(13) yes
C82 . H821 . 0.921 no
C83 . C84 . 1.368(11) yes
C83 . H831 . 0.933 no
C84 . H841 . 0.928 no
C85 . C86 . 1.388(12) yes
C85 . C90 . 1.406(11) yes
C85 . P8 . 1.793(9) yes
C86 . C87 . 1.291(11) yes
C86 . H861 . 0.928 no
C87 . C88 . 1.455(14) yes
C87 . H871 . 0.923 no
C88 . C89 . 1.311(14) yes
C88 . H881 . 0.937 no
C89 . C90 . 1.358(13) yes
C89 . H891 . 0.930 no
C90 . H901 . 0.914 no
C97 . C98 . 1.564(16) yes
C97 . C99 . 1.501(13) yes
C97 . C100 . 1.466(14) yes
C97 . O26 . 1.449(10) yes
C98 . H981 . 0.970 no
C98 . H983 . 0.971 no
C98 . H982 . 0.968 no
C99 . H991 . 0.960 no
C99 . H993 . 0.959 no
C99 . H992 . 0.961 no
C100 . H1001 . 0.961 no
C100 . H1003 . 0.967 no
C100 . H1002 . 0.966 no
C101 . C102 . 1.480(12) yes
C101 . C103 . 1.560(11) yes
C101 . C104 . 1.581(13) yes
C101 . O25 . 1.419(10) yes
C102 . H1021 . 0.971 no
C102 . H1023 . 0.977 no
C102 . H1022 . 0.970 no
C103 . H1031 . 0.968 no
C103 . H1033 . 0.971 no
C103 . H1032 . 0.962 no
C104 . H1041 . 0.964 no
C104 . H1043 . 0.975 no
C104 . H1042 . 0.967 no
C105 . C156 . 1.564(11) yes
C105 . C157 . 1.490(11) yes
C105 . C158 . 1.485(11) yes
C105 . O28 . 1.449(9) yes
C156 . H1061 . 0.979 no
C156 . H1063 . 0.966 no
C156 . H1062 . 0.971 no
C157 . H1071 . 0.966 no
C157 . H1073 . 0.969 no
C157 . H1072 . 0.964 no
C158 . H1081 . 0.966 no
C158 . H1083 . 0.962 no
C158 . H1082 . 0.972 no
C117 . C118 . 1.525(10) yes
C117 . C119 . 1.554(10) yes
C117 . C120 . 1.468(11) yes
C117 . O30 . 1.413(8) yes
C118 . H1181 . 0.959 no
C118 . H1183 . 0.966 no
C118 . H1182 . 0.960 no
C119 . H1191 . 0.956 no
C119 . H1193 . 0.956 no
C119 . H1192 . 0.969 no
C120 . H1201 . 0.951 no
C120 . H1203 . 0.955 no
C120 . H1202 . 0.968 no
C121 . C122 . 1.541(11) yes
C121 . C123 . 1.544(9) yes
C121 . C124 . 1.508(10) yes
C121 . O31 . 1.411(8) yes
C122 . H1221 . 0.957 no
C122 . H1222 . 0.963 no
C122 . H1223 . 0.971 no
C123 . H1232 . 0.965 no
C123 . H1231 . 0.958 no
C123 . H1233 . 0.957 no
C124 . H1242 . 0.957 no
C124 . H1241 . 0.948 no
C124 . H1243 . 0.955 no
C125 . C126 . 1.502(10) yes
C125 . C167 . 1.473(13) yes
C125 . C168 . 1.473(11) yes
C125 . O32 . 1.394(7) yes
C126 . H1262 . 0.956 no
C126 . H1261 . 0.966 no
C126 . H1263 . 0.968 no
C167 . H1272 . 0.961 no
C167 . H1271 . 0.953 no
C167 . H1273 . 0.949 no
C168 . H1282 . 0.958 no
C168 . H1281 . 0.965 no
C168 . H1283 . 0.975 no
C169 . C130 . 1.441(17) yes
C169 . C134 . 1.255(16) yes
C169 . C1290 . 1.21(2) yes
C130 . C131 . 1.368(16) yes
C130 . H1301 . 0.942 no
C131 . C132 . 1.499(16) yes
C131 . H1311 . 0.941 no
C132 . C133 . 1.345(17) yes
C132 . C25 . 1.59(2) yes
C133 . C134 . 1.343(17) yes
C133 . H1331 . 0.928 no
C134 . H1341 . 0.932 no
O1 . Ti1 . 2.176(5) yes
O1 . Ti2 . 1.882(6) yes
O1 . Ti4 . 1.888(7) yes
O2 . Ti2 . 1.901(6) yes
O2 . Ti3 . 2.131(5) yes
O2 . Ti4 . 1.902(7) yes
O3 . Ti1 . 1.923(6) yes
O3 . Ti3 . 1.928(5) yes
O3 . Ti4 . 2.147(6) yes
O4 . Ti1 . 1.925(5) yes
O4 . Ti2 . 2.135(5) yes
O4 . Ti3 . 1.901(6) yes
O5 . Ti5 . 1.929(4) yes
O5 . Ti6 . 1.964(4) yes
O5 . Ti8 . 2.127(4) yes
O6 . Ti5 . 1.953(4) yes
O6 . Ti6 . 1.907(4) yes
O6 . Ti7 . 2.169(4) yes
O7 . Ti6 . 2.118(4) yes
O7 . Ti7 . 1.911(4) yes
O7 . Ti8 . 1.933(4) yes
O8 . Ti5 . 2.169(4) yes
O8 . Ti7 . 1.903(4) yes
O8 . Ti8 . 1.921(4) yes
O9 . P1 . 1.551(6) yes
O9 . Ti4 . 2.013(7) yes
O10 . P1 . 1.515(6) yes
O10 . Ti1 . 2.001(6) yes
O11 . P2 . 1.535(6) yes
O11 . Ti2 . 2.038(6) yes
O12 . P2 . 1.491(6) yes
O12 . Ti1 . 2.023(6) yes
O13 . P3 . 1.534(6) yes
O13 . Ti2 . 2.028(6) yes
O14 . P3 . 1.518(5) yes
O14 . Ti3 . 2.034(6) yes
O15 . P4 . 1.493(5) yes
O15 . Ti3 . 2.033(5) yes
O16 . P4 . 1.536(5) yes
O16 . Ti4 . 2.038(7) yes
O17 . P5 . 1.515(5) yes
O17 . Ti8 . 2.031(5) yes
O18 . P5 . 1.519(5) yes
O18 . Ti5 . 2.025(5) yes
O19 . P6 . 1.516(4) yes
O19 . Ti8 . 2.044(4) yes
O20 . P6 . 1.516(5) yes
O20 . Ti6 . 2.047(4) yes
O21 . P7 . 1.520(5) yes
O21 . Ti6 . 2.027(4) yes
O22 . P7 . 1.522(4) yes
O22 . Ti7 . 2.039(4) yes
O23 . P8 . 1.519(4) yes
O23 . Ti7 . 2.009(4) yes
O24 . P8 . 1.504(5) yes
O24 . Ti5 . 2.048(4) yes
O25 . Ti2 . 1.767(5) yes
O26 . Ti4 . 1.742(6) yes
O26 . C136 . 1.755(9) yes
O27 . Ti1 . 1.783(4) yes
O27 . C109 . 1.352(5) yes
O27 . Ti1 . 1.783(4) yes
O27 . C108 . 1.337(5) yes
O28 . Ti3 . 1.772(5) yes
O29 . Ti7 . 1.793(4) yes
O29 . C107 . 1.429(5) yes
O29 . Ti7 . 1.793(4) yes
O29 . C106 . 1.431(4) yes
O30 . Ti8 . 1.782(4) yes
O31 . Ti6 . 1.801(4) yes
O32 . Ti5 . 1.797(4) yes
P1 . Ti1 . 3.209(3) yes
P1 . Ti4 . 3.204(5) yes
P1 . C431 . 1.706(12) yes
P1 . C371 . 1.847(14) yes
P2 . Ti1 . 3.198(3) yes
P2 . Ti2 . 3.218(3) yes
P2 . C250 . 1.820(5) yes
P2 . Ti1 . 3.198(3) yes
P2 . Ti2 . 3.218(3) yes
P2 . C251 . 1.841(6) yes
P3 . Ti2 . 3.227(3) yes
P3 . Ti3 . 3.217(3) yes
P4 . Ti3 . 3.201(3) yes
P4 . Ti4 . 3.209(5) yes
P5 . Ti5 . 3.193(2) yes
P5 . Ti8 . 3.198(2) yes
P6 . Ti6 . 3.218(2) yes
P6 . Ti8 . 3.215(2) yes
P7 . Ti6 . 3.184(2) yes
P7 . Ti7 . 3.199(2) yes
P8 . Ti5 . 3.200(2) yes
P8 . Ti7 . 3.2025(19) yes
P8 . C910 . 1.799(6) yes
P8 . Ti5 . 3.200(2) yes
P8 . Ti7 . 3.2025(19) yes
P8 . C911 . 1.809(4) yes
Ti1 . Ti2 . 3.081(2) yes
Ti1 . Ti3 . 2.891(2) yes
Ti1 . Ti4 . 3.109(5) yes
Ti2 . Ti3 . 3.087(2) yes
Ti2 . Ti4 . 2.888(5) yes
Ti3 . Ti4 . 3.104(5) yes
Ti5 . Ti6 . 2.8952(16) yes
Ti5 . Ti7 . 3.1078(16) yes
Ti5 . Ti8 . 3.0919(16) yes
Ti6 . Ti7 . 3.0809(16) yes
Ti6 . Ti8 . 3.0977(17) yes
Ti7 . Ti8 . 2.8866(18) yes
C139 . C107 . 1.479(5) yes
C139 . H1391 . 0.963 no
C139 . H1392 . 0.965 no
C139 . H1393 . 0.963 no
C147 . C106 . 1.473(5) yes
C147 . H1471 . 0.964 no
C147 . H1472 . 0.969 no
C147 . H1473 . 0.963 no
C138 . C107 . 1.475(5) yes
C138 . H1381 . 0.962 no
C138 . H1382 . 0.964 no
C138 . H1383 . 0.962 no
C148 . C106 . 1.476(5) yes
C148 . H1481 . 0.962 no
C148 . H1482 . 0.961 no
C148 . H1483 . 0.963 no
C137 . C107 . 1.476(5) yes
C137 . H1371 . 0.963 no
C137 . H1372 . 0.967 no
C137 . H1373 . 0.966 no
C149 . C106 . 1.478(5) yes
C149 . H1491 . 0.960 no
C149 . H1492 . 0.970 no
C149 . H1493 . 0.962 no
C910 . C960 . 1.434(5) yes
C910 . C921 . 1.434(5) yes
C911 . C961 . 1.429(5) yes
C911 . C920 . 1.440(5) yes
C960 . C951 . 1.454(5) yes
C960 . H9601 . 0.932 no
C961 . C950 . 1.460(5) yes
C961 . H9611 . 0.929 no
C950 . C940 . 1.371(5) yes
C950 . H9501 . 0.927 no
C951 . C941 . 1.369(5) yes
C951 . H9511 . 0.930 no
C940 . C930 . 1.371(5) yes
C940 . H9401 . 0.920 no
C941 . C931 . 1.370(5) yes
C941 . H9411 . 0.928 no
C930 . C920 . 1.456(5) yes
C930 . H9301 . 0.919 no
C931 . C921 . 1.454(5) yes
C931 . H9311 . 0.928 no
C920 . H9201 . 0.927 no
C921 . H9211 . 0.931 no
C431 . C441 . 1.418(13) yes
C431 . C481 . 1.463(16) yes
C441 . C451 . 1.222(17) yes
C441 . H4411 . 0.922 no
C451 . C461 . 1.312(19) yes
C451 . H4511 . 0.926 no
C461 . C471 . 1.519(18) yes
C461 . H4611 . 0.924 no
C471 . C481 . 1.403(15) yes
C471 . H4711 . 0.933 no
C481 . H4811 . 0.927 no
C371 . C380 . 1.45(2) yes
C371 . C421 . 1.41(2) yes
C380 . C390 . 1.481(17) yes
C380 . H3801 . 0.928 no
C390 . C401 . 1.45(2) yes
C390 . H3901 . 0.930 no
C401 . C411 . 1.55(2) yes
C401 . H4011 . 0.936 no
C411 . C421 . 1.359(16) yes
C411 . H4111 . 0.924 no
C421 . H4211 . 0.934 no
C109 . C113 . 1.595(5) yes
C109 . C114 . 1.590(5) yes
C109 . C112 . 1.596(5) yes
C108 . C128 . 1.594(5) yes
C108 . C127 . 1.592(5) yes
C108 . C129 . 1.589(5) yes
C128 . H1284 . 0.963 no
C128 . H1285 . 0.973 no
C128 . H1286 . 0.965 no
C113 . H1131 . 0.964 no
C113 . H1132 . 0.958 no
C113 . H1133 . 0.962 no
C127 . H1274 . 1.013 no
C127 . H1275 . 1.020 no
C127 . H1276 . 1.017 no
C114 . H1141 . 0.964 no
C114 . H1142 . 0.966 no
C114 . H1143 . 0.965 no
C129 . H1294 . 0.970 no
C129 . H1295 . 0.963 no
C129 . H1296 . 0.962 no
C112 . H1121 . 0.966 no
C112 . H1122 . 0.963 no
C112 . H1123 . 0.963 no
C250 . C261 . 1.364(5) yes
C250 . C300 . 1.363(5) yes
C251 . C260 . 1.370(5) yes
C251 . C301 . 1.364(5) yes
C260 . C270 . 1.382(5) yes
C260 . H2601 . 0.931 no
C261 . C271 . 1.376(5) yes
C261 . H2611 . 0.927 no
C270 . C280 . 1.380(5) yes
C270 . H2701 . 0.929 no
C271 . C281 . 1.381(5) yes
C271 . H2711 . 0.931 no
C280 . C291 . 1.383(5) yes
C280 . H2801 . 0.928 no
C281 . C290 . 1.376(5) yes
C281 . H2811 . 0.925 no
C290 . C300 . 1.380(5) yes
C290 . H2901 . 0.936 no
C291 . C301 . 1.384(5) yes
C291 . H2911 . 0.931 no
C300 . H3001 . 0.929 no
C301 . H3011 . 0.933 no
C25 . H253 . 0.996 no
C25 . H251 . 0.995 no
C25 . H252 . 0.997 no
C1290 . H1291 . 1.044 no
C1290 . H1292 . 1.029 no
C1290 . H1293 . 1.029 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 118.5(8) yes
C2 . C1 . P4 . 121.9(6) yes
C6 . C1 . P4 . 119.6(7) yes
C1 . C2 . C3 . 121.5(8) yes
C1 . C2 . H21 . 119.2 no
C3 . C2 . H21 . 119.2 no
C2 . C3 . C4 . 122.3(9) yes
C2 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 117.3 no
C3 . C4 . C5 . 116.1(9) yes
C3 . C4 . H41 . 121.6 no
C5 . C4 . H41 . 122.2 no
C4 . C5 . C6 . 121.3(9) yes
C4 . C5 . H51 . 117.9 no
C6 . C5 . H51 . 120.7 no
C1 . C6 . C5 . 120.1(9) yes
C1 . C6 . H61 . 120.2 no
C5 . C6 . H61 . 119.6 no
C8 . C7 . C12 . 122.3(9) yes
C8 . C7 . P4 . 121.3(7) yes
C12 . C7 . P4 . 116.4(7) yes
C7 . C8 . C9 . 118.3(10) yes
C7 . C8 . H81 . 121.0 no
C9 . C8 . H81 . 120.7 no
C8 . C9 . C10 . 123.8(10) yes
C8 . C9 . H91 . 118.0 no
C10 . C9 . H91 . 118.2 no
C9 . C10 . C11 . 113.8(8) yes
C9 . C10 . H101 . 123.9 no
C11 . C10 . H101 . 122.2 no
C10 . C11 . C12 . 122.8(9) yes
C10 . C11 . H111 . 118.0 no
C12 . C11 . H111 . 119.2 no
C11 . C12 . C7 . 118.8(9) yes
C11 . C12 . H121 . 120.3 no
C7 . C12 . H121 . 120.9 no
C14 . C13 . C18 . 119.8(8) yes
C14 . C13 . P3 . 120.3(6) yes
C18 . C13 . P3 . 119.8(7) yes
C13 . C14 . C15 . 119.5(8) yes
C13 . C14 . H141 . 119.7 no
C15 . C14 . H141 . 120.8 no
C14 . C15 . C16 . 118.6(9) yes
C14 . C15 . H151 . 119.6 no
C16 . C15 . H151 . 121.8 no
C15 . C16 . C17 . 123.3(9) yes
C15 . C16 . H161 . 117.4 no
C17 . C16 . H161 . 119.3 no
C16 . C17 . C18 . 120.9(9) yes
C16 . C17 . H171 . 119.3 no
C18 . C17 . H171 . 119.8 no
C17 . C18 . C13 . 117.7(9) yes
C17 . C18 . H181 . 121.9 no
C13 . C18 . H181 . 120.4 no
C20 . C19 . C24 . 118.8(9) yes
C20 . C19 . P3 . 118.5(6) yes
C24 . C19 . P3 . 122.7(8) yes
C19 . C20 . C21 . 120.7(9) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 119.4 no
C20 . C21 . C22 . 120.6(10) yes
C20 . C21 . H211 . 118.7 no
C22 . C21 . H211 . 120.6 no
C21 . C22 . C23 . 118.7(10) yes
C21 . C22 . H221 . 121.4 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 121.6(11) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 118.5 no
C19 . C24 . C23 . 119.3(12) yes
C19 . C24 . H241 . 119.9 no
C23 . C24 . H241 . 120.8 no
C32 . C31 . C36 . 115.1(9) yes
C32 . C31 . P2 . 123.9(8) yes
C36 . C31 . P2 . 121.0(7) yes
C31 . C32 . C33 . 122.7(10) yes
C31 . C32 . H321 . 119.2 no
C33 . C32 . H321 . 118.1 no
C32 . C33 . C34 . 121.6(9) yes
C32 . C33 . H331 . 120.3 no
C34 . C33 . H331 . 118.1 no
C33 . C34 . C35 . 113.4(10) yes
C33 . C34 . H341 . 122.3 no
C35 . C34 . H341 . 124.2 no
C34 . C35 . C36 . 124.1(10) yes
C34 . C35 . H351 . 116.3 no
C36 . C35 . H351 . 119.4 no
C31 . C36 . C35 . 123.0(9) yes
C31 . C36 . H361 . 118.2 no
C35 . C36 . H361 . 118.7 no
C50 . C49 . C54 . 117.6(7) yes
C50 . C49 . P5 . 117.6(6) yes
C54 . C49 . P5 . 124.8(6) yes
C49 . C50 . C51 . 122.5(8) yes
C49 . C50 . H501 . 119.7 no
C51 . C50 . H501 . 117.8 no
C50 . C51 . C52 . 115.4(9) yes
C50 . C51 . H511 . 121.7 no
C52 . C51 . H511 . 122.8 no
C51 . C52 . C53 . 124.9(9) yes
C51 . C52 . H521 . 116.3 no
C53 . C52 . H521 . 118.8 no
C52 . C53 . C54 . 118.6(9) yes
C52 . C53 . H531 . 120.4 no
C54 . C53 . H531 . 121.0 no
C53 . C54 . C49 . 120.9(9) yes
C53 . C54 . H541 . 119.9 no
C49 . C54 . H541 . 119.1 no
C56 . C55 . C60 . 120.0(7) yes
C56 . C55 . P5 . 118.8(6) yes
C60 . C55 . P5 . 121.2(6) yes
C55 . C56 . C57 . 120.7(8) yes
C55 . C56 . H561 . 120.3 no
C57 . C56 . H561 . 118.9 no
C56 . C57 . C58 . 116.2(8) yes
C56 . C57 . H571 . 121.4 no
C58 . C57 . H571 . 122.3 no
C57 . C58 . C59 . 122.0(8) yes
C57 . C58 . H581 . 118.7 no
C59 . C58 . H581 . 119.1 no
C58 . C59 . C60 . 121.5(9) yes
C58 . C59 . H591 . 119.0 no
C60 . C59 . H591 . 119.4 no
C59 . C60 . C55 . 119.4(8) yes
C59 . C60 . H601 . 119.9 no
C55 . C60 . H601 . 120.7 no
C62 . C61 . C66 . 117.3(7) yes
C62 . C61 . P6 . 122.5(6) yes
C66 . C61 . P6 . 120.1(6) yes
C61 . C62 . C63 . 120.1(8) yes
C61 . C62 . H621 . 118.8 no
C63 . C62 . H621 . 121.0 no
C62 . C63 . C64 . 121.7(9) yes
C62 . C63 . H631 . 119.8 no
C64 . C63 . H631 . 118.4 no
C63 . C64 . C65 . 117.9(8) yes
C63 . C64 . H641 . 121.6 no
C65 . C64 . H641 . 120.4 no
C64 . C65 . C66 . 120.1(8) yes
C64 . C65 . H651 . 120.3 no
C66 . C65 . H651 . 119.6 no
C61 . C66 . C65 . 122.7(8) yes
C61 . C66 . H661 . 119.1 no
C65 . C66 . H661 . 118.2 no
C68 . C67 . C72 . 120.0(7) yes
C68 . C67 . P6 . 120.2(7) yes
C72 . C67 . P6 . 119.8(5) yes
C67 . C68 . C69 . 120.7(8) yes
C67 . C68 . H681 . 119.7 no
C69 . C68 . H681 . 119.7 no
C68 . C69 . C70 . 118.0(8) yes
C68 . C69 . H691 . 122.0 no
C70 . C69 . H691 . 120.0 no
C69 . C70 . C71 . 120.3(8) yes
C69 . C70 . H701 . 119.3 no
C71 . C70 . H701 . 120.4 no
C70 . C71 . C72 . 122.9(9) yes
C70 . C71 . H711 . 118.3 no
C72 . C71 . H711 . 118.8 no
C67 . C72 . C71 . 118.0(8) yes
C67 . C72 . H721 . 121.0 no
C71 . C72 . H721 . 120.9 no
C74 . C73 . C78 . 118.3(6) yes
C74 . C73 . P7 . 120.1(6) yes
C78 . C73 . P7 . 121.5(6) yes
C73 . C74 . C75 . 122.3(9) yes
C73 . C74 . H741 . 119.4 no
C75 . C74 . H741 . 118.2 no
C74 . C75 . C76 . 120.3(9) yes
C74 . C75 . H751 . 120.7 no
C76 . C75 . H751 . 118.7 no
C75 . C76 . C77 . 119.8(8) yes
C75 . C76 . H761 . 120.7 no
C77 . C76 . H761 . 119.5 no
C76 . C77 . C78 . 120.3(8) yes
C76 . C77 . H771 . 120.8 no
C78 . C77 . H771 . 118.9 no
C77 . C78 . C73 . 118.8(8) yes
C77 . C78 . H781 . 120.5 no
C73 . C78 . H781 . 120.7 no
C80 . C79 . C84 . 121.5(7) yes
C80 . C79 . P7 . 120.4(6) yes
C84 . C79 . P7 . 118.0(6) yes
C79 . C80 . C81 . 117.5(8) yes
C79 . C80 . H801 . 120.9 no
C81 . C80 . H801 . 121.6 no
C80 . C81 . C82 . 120.2(9) yes
C80 . C81 . H811 . 119.0 no
C82 . C81 . H811 . 120.8 no
C81 . C82 . C83 . 122.4(9) yes
C81 . C82 . H821 . 120.2 no
C83 . C82 . H821 . 117.4 no
C82 . C83 . C84 . 119.2(10) yes
C82 . C83 . H831 . 121.9 no
C84 . C83 . H831 . 118.9 no
C79 . C84 . C83 . 119.0(8) yes
C79 . C84 . H841 . 121.5 no
C83 . C84 . H841 . 119.4 no
C86 . C85 . C90 . 116.1(9) yes
C86 . C85 . P8 . 121.4(6) yes
C90 . C85 . P8 . 122.5(8) yes
C85 . C86 . C87 . 124.4(9) yes
C85 . C86 . H861 . 116.2 no
C87 . C86 . H861 . 119.3 no
C86 . C87 . C88 . 118.6(10) yes
C86 . C87 . H871 . 122.0 no
C88 . C87 . H871 . 119.5 no
C87 . C88 . C89 . 117.9(9) yes
C87 . C88 . H881 . 122.3 no
C89 . C88 . H881 . 119.8 no
C88 . C89 . C90 . 123.4(9) yes
C88 . C89 . H891 . 118.2 no
C90 . C89 . H891 . 118.4 no
C85 . C90 . C89 . 119.5(10) yes
C85 . C90 . H901 . 120.6 no
C89 . C90 . H901 . 119.9 no
C98 . C97 . C99 . 112.2(10) yes
C98 . C97 . C100 . 112.0(10) yes
C99 . C97 . C100 . 110.6(10) yes
C98 . C97 . O26 . 103.0(9) yes
C99 . C97 . O26 . 108.1(7) yes
C100 . C97 . O26 . 110.6(8) yes
C97 . C98 . H981 . 109.3 no
C97 . C98 . H983 . 110.8 no
H981 . C98 . H983 . 110.0 no
C97 . C98 . H982 . 109.5 no
H981 . C98 . H982 . 108.5 no
H983 . C98 . H982 . 108.8 no
C97 . C99 . H991 . 109.5 no
C97 . C99 . H993 . 108.4 no
H991 . C99 . H993 . 108.8 no
C97 . C99 . H992 . 111.5 no
H991 . C99 . H992 . 109.6 no
H993 . C99 . H992 . 109.1 no
C97 . C100 . H1001 . 109.5 no
C97 . C100 . H1003 . 110.5 no
H1001 . C100 . H1003 . 109.2 no
C97 . C100 . H1002 . 111.8 no
H1001 . C100 . H1002 . 107.9 no
H1003 . C100 . H1002 . 107.9 no
C102 . C101 . C103 . 109.6(8) yes
C102 . C101 . C104 . 112.3(8) yes
C103 . C101 . C104 . 107.2(7) yes
C102 . C101 . O25 . 111.9(7) yes
C103 . C101 . O25 . 110.5(8) yes
C104 . C101 . O25 . 105.2(7) yes
C101 . C102 . H1021 . 110.6 no
C101 . C102 . H1023 . 109.8 no
H1021 . C102 . H1023 . 109.5 no
C101 . C102 . H1022 . 106.8 no
H1021 . C102 . H1022 . 109.8 no
H1023 . C102 . H1022 . 110.2 no
C101 . C103 . H1031 . 110.1 no
C101 . C103 . H1033 . 112.1 no
H1031 . C103 . H1033 . 109.5 no
C101 . C103 . H1032 . 106.8 no
H1031 . C103 . H1032 . 109.0 no
H1033 . C103 . H1032 . 109.2 no
C101 . C104 . H1041 . 108.7 no
C101 . C104 . H1043 . 111.9 no
H1041 . C104 . H1043 . 109.3 no
C101 . C104 . H1042 . 109.2 no
H1041 . C104 . H1042 . 108.5 no
H1043 . C104 . H1042 . 109.2 no
C156 . C105 . C157 . 109.1(7) yes
C156 . C105 . C158 . 112.8(7) yes
C157 . C105 . C158 . 112.9(7) yes
C156 . C105 . O28 . 106.1(6) yes
C157 . C105 . O28 . 109.5(7) yes
C158 . C105 . O28 . 106.1(7) yes
C105 . C156 . H1061 . 109.4 no
C105 . C156 . H1063 . 106.9 no
H1061 . C156 . H1063 . 110.1 no
C105 . C156 . H1062 . 110.3 no
H1061 . C156 . H1062 . 111.1 no
H1063 . C156 . H1062 . 109.0 no
C105 . C157 . H1071 . 108.6 no
C105 . C157 . H1073 . 108.8 no
H1071 . C157 . H1073 . 109.7 no
C105 . C157 . H1072 . 110.4 no
H1071 . C157 . H1072 . 110.1 no
H1073 . C157 . H1072 . 109.3 no
C105 . C158 . H1081 . 109.4 no
C105 . C158 . H1083 . 107.4 no
H1081 . C158 . H1083 . 111.8 no
C105 . C158 . H1082 . 108.5 no
H1081 . C158 . H1082 . 109.8 no
H1083 . C158 . H1082 . 109.9 no
C118 . C117 . C119 . 110.0(6) yes
C118 . C117 . C120 . 109.0(7) yes
C119 . C117 . C120 . 113.6(6) yes
C118 . C117 . O30 . 108.3(6) yes
C119 . C117 . O30 . 106.5(6) yes
C120 . C117 . O30 . 109.2(6) yes
C117 . C118 . H1181 . 110.0 no
C117 . C118 . H1183 . 111.4 no
H1181 . C118 . H1183 . 109.0 no
C117 . C118 . H1182 . 108.7 no
H1181 . C118 . H1182 . 109.0 no
H1183 . C118 . H1182 . 108.6 no
C117 . C119 . H1191 . 110.1 no
C117 . C119 . H1193 . 109.0 no
H1191 . C119 . H1193 . 111.9 no
C117 . C119 . H1192 . 109.2 no
H1191 . C119 . H1192 . 108.2 no
H1193 . C119 . H1192 . 108.4 no
C117 . C120 . H1201 . 109.2 no
C117 . C120 . H1203 . 108.8 no
H1201 . C120 . H1203 . 109.6 no
C117 . C120 . H1202 . 110.7 no
H1201 . C120 . H1202 . 109.4 no
H1203 . C120 . H1202 . 109.2 no
C122 . C121 . C123 . 112.7(6) yes
C122 . C121 . C124 . 112.6(6) yes
C123 . C121 . C124 . 111.2(6) yes
C122 . C121 . O31 . 106.7(6) yes
C123 . C121 . O31 . 106.5(5) yes
C124 . C121 . O31 . 106.8(6) yes
C121 . C122 . H1221 . 111.0 no
C121 . C122 . H1222 . 108.2 no
H1221 . C122 . H1222 . 110.5 no
C121 . C122 . H1223 . 108.2 no
H1221 . C122 . H1223 . 109.7 no
H1222 . C122 . H1223 . 109.2 no
C121 . C123 . H1232 . 110.9 no
C121 . C123 . H1231 . 108.4 no
H1232 . C123 . H1231 . 108.6 no
C121 . C123 . H1233 . 110.9 no
H1232 . C123 . H1233 . 109.9 no
H1231 . C123 . H1233 . 108.0 no
C121 . C124 . H1242 . 109.3 no
C121 . C124 . H1241 . 108.5 no
H1242 . C124 . H1241 . 110.8 no
C121 . C124 . H1243 . 109.4 no
H1242 . C124 . H1243 . 109.0 no
H1241 . C124 . H1243 . 109.9 no
C126 . C125 . C167 . 111.6(8) yes
C126 . C125 . C168 . 111.5(8) yes
C167 . C125 . C168 . 107.9(8) yes
C126 . C125 . O32 . 108.5(6) yes
C167 . C125 . O32 . 107.5(7) yes
C168 . C125 . O32 . 109.7(6) yes
C125 . C126 . H1262 . 108.4 no
C125 . C126 . H1261 . 110.4 no
H1262 . C126 . H1261 . 110.1 no
C125 . C126 . H1263 . 109.1 no
H1262 . C126 . H1263 . 109.5 no
H1261 . C126 . H1263 . 109.3 no
C125 . C167 . H1272 . 110.5 no
C125 . C167 . H1271 . 109.3 no
H1272 . C167 . H1271 . 108.4 no
C125 . C167 . H1273 . 110.7 no
H1272 . C167 . H1273 . 109.0 no
H1271 . C167 . H1273 . 108.8 no
C125 . C168 . H1282 . 110.8 no
C125 . C168 . H1281 . 109.6 no
H1282 . C168 . H1281 . 109.1 no
C125 . C168 . H1283 . 112.0 no
H1282 . C168 . H1283 . 108.4 no
H1281 . C168 . H1283 . 106.8 no
C130 . C169 . C134 . 124.3(15) yes
C130 . C169 . C1290 . 115.5(18) yes
C134 . C169 . C1290 . 120(2) yes
C169 . C130 . C131 . 115.2(12) yes
C169 . C130 . H1301 . 121.4 no
C131 . C130 . H1301 . 123.3 no
C130 . C131 . C132 . 123.0(13) yes
C130 . C131 . H1311 . 118.4 no
C132 . C131 . H1311 . 118.6 no
C131 . C132 . C133 . 109.2(12) yes
C131 . C132 . C25 . 118.3(14) yes
C133 . C132 . C25 . 132.4(15) yes
C132 . C133 . C134 . 130.5(14) yes
C132 . C133 . H1331 . 114.2 no
C134 . C133 . H1331 . 115.3 no
C133 . C134 . C169 . 117.6(16) yes
C133 . C134 . H1341 . 121.2 no
C169 . C134 . H1341 . 121.2 no
Ti1 . O1 . Ti2 . 98.5(2) yes
Ti1 . O1 . Ti4 . 99.6(3) yes
Ti2 . O1 . Ti4 . 100.0(3) yes
Ti2 . O2 . Ti3 . 99.8(2) yes
Ti2 . O2 . Ti4 . 98.8(3) yes
Ti3 . O2 . Ti4 . 100.5(3) yes
Ti1 . O3 . Ti3 . 97.3(2) yes
Ti1 . O3 . Ti4 . 99.5(3) yes
Ti3 . O3 . Ti4 . 99.1(2) yes
Ti1 . O4 . Ti2 . 98.6(2) yes
Ti1 . O4 . Ti3 . 98.2(2) yes
Ti2 . O4 . Ti3 . 99.6(2) yes
Ti5 . O5 . Ti6 . 96.07(18) yes
Ti5 . O5 . Ti8 . 99.20(17) yes
Ti6 . O5 . Ti8 . 98.34(17) yes
Ti5 . O6 . Ti6 . 97.19(19) yes
Ti5 . O6 . Ti7 . 97.76(18) yes
Ti6 . O6 . Ti7 . 98.00(17) yes
Ti6 . O7 . Ti7 . 99.62(17) yes
Ti6 . O7 . Ti8 . 99.66(18) yes
Ti7 . O7 . Ti8 . 97.34(17) yes
Ti5 . O8 . Ti7 . 99.30(17) yes
Ti5 . O8 . Ti8 . 98.05(18) yes
Ti7 . O8 . Ti8 . 98.06(18) yes
P1 . O9 . Ti4 . 127.6(4) yes
P1 . O10 . Ti1 . 131.2(3) yes
P2 . O11 . Ti2 . 127.9(3) yes
P2 . O12 . Ti1 . 130.4(4) yes
P3 . O13 . Ti2 . 129.4(3) yes
P3 . O14 . Ti3 . 129.3(3) yes
P4 . O15 . Ti3 . 129.8(3) yes
P4 . O16 . Ti4 . 127.2(3) yes
P5 . O17 . Ti8 . 128.2(3) yes
P5 . O18 . Ti5 . 128.0(2) yes
P6 . O19 . Ti8 . 128.5(3) yes
P6 . O20 . Ti6 . 128.5(3) yes
P7 . O21 . Ti6 . 127.2(2) yes
P7 . O22 . Ti7 . 127.2(3) yes
P8 . O23 . Ti7 . 129.9(3) yes
P8 . O24 . Ti5 . 127.9(2) yes
C101 . O25 . Ti2 . 149.8(5) yes
C97 . O26 . Ti4 . 154.1(6) yes
C97 . O26 . C136 . 153.7(6) yes
Ti4 . O26 . C136 . 0.7(4) yes
Ti1 . O27 . C109 . 150.9(4) yes
Ti1 . O27 . C108 . 148.4(4) yes
C105 . O28 . Ti3 . 152.7(5) yes
Ti7 . O29 . C107 . 152.2(4) yes
Ti7 . O29 . C106 . 149.8(3) yes
C117 . O30 . Ti8 . 152.1(4) yes
C121 . O31 . Ti6 . 150.2(4) yes
C125 . O32 . Ti5 . 154.6(4) yes
O9 . P1 . O10 . 114.6(3) yes
O9 . P1 . Ti1 . 86.7(2) yes
O10 . P1 . Ti1 . 28.0(2) yes
O9 . P1 . Ti4 . 29.9(2) yes
O10 . P1 . Ti4 . 85.8(2) yes
Ti1 . P1 . Ti4 . 58.01(9) yes
O9 . P1 . C431 . 107.6(5) yes
O10 . P1 . C431 . 108.9(3) yes
Ti1 . P1 . C431 . 122.1(3) yes
Ti4 . P1 . C431 . 127.8(5) yes
O9 . P1 . C371 . 110.2(3) yes
O10 . P1 . C371 . 106.3(6) yes
Ti1 . P1 . C371 . 117.8(6) yes
Ti4 . P1 . C371 . 114.1(4) yes
C431 . P1 . C371 . 109.1(7) yes
C31 . P2 . O11 . 108.7(4) yes
C31 . P2 . O12 . 109.8(4) yes
O11 . P2 . O12 . 113.5(3) yes
C31 . P2 . Ti1 . 133.0(3) yes
O11 . P2 . Ti1 . 87.3(2) yes
O12 . P2 . Ti1 . 28.8(2) yes
C31 . P2 . Ti2 . 126.4(3) yes
O11 . P2 . Ti2 . 30.0(2) yes
O12 . P2 . Ti2 . 83.9(2) yes
Ti1 . P2 . Ti2 . 57.38(5) yes
C31 . P2 . C250 . 106.5(4) yes
O11 . P2 . C250 . 113.0(3) yes
O12 . P2 . C250 . 105.1(3) yes
Ti1 . P2 . C250 . 106.86(14) yes
Ti2 . P2 . C250 . 119.7(2) yes
C31 . P2 . O11 . 108.7(4) yes
C31 . P2 . O12 . 109.8(4) yes
O11 . P2 . O12 . 113.5(3) yes
C31 . P2 . Ti1 . 133.0(3) yes
O11 . P2 . Ti1 . 87.3(2) yes
O12 . P2 . Ti1 . 28.8(2) yes
C31 . P2 . Ti2 . 126.4(3) yes
O11 . P2 . Ti2 . 30.0(2) yes
O12 . P2 . Ti2 . 83.9(2) yes
Ti1 . P2 . Ti2 . 57.38(5) yes
C31 . P2 . C251 . 109.1(4) yes
O11 . P2 . C251 . 103.4(3) yes
O12 . P2 . C251 . 112.1(3) yes
Ti1 . P2 . C251 . 109.5(2) yes
Ti2 . P2 . C251 . 112.6(3) yes
C19 . P3 . C13 . 106.3(4) yes
C19 . P3 . O13 . 107.8(4) yes
C13 . P3 . O13 . 109.8(3) yes
C19 . P3 . O14 . 110.2(3) yes
C13 . P3 . O14 . 108.2(4) yes
O13 . P3 . O14 . 114.3(3) yes
C19 . P3 . Ti2 . 124.3(3) yes
C13 . P3 . Ti2 . 119.2(3) yes
O13 . P3 . Ti2 . 29.0(2) yes
O14 . P3 . Ti2 . 85.4(2) yes
C19 . P3 . Ti3 . 117.3(3) yes
C13 . P3 . Ti3 . 126.5(3) yes
O13 . P3 . Ti3 . 85.5(2) yes
O14 . P3 . Ti3 . 29.3(2) yes
Ti2 . P3 . Ti3 . 57.24(5) yes
C7 . P4 . C1 . 109.4(4) yes
C7 . P4 . O16 . 106.6(3) yes
C1 . P4 . O16 . 109.1(4) yes
C7 . P4 . O15 . 107.9(3) yes
C1 . P4 . O15 . 108.4(3) yes
O16 . P4 . O15 . 115.4(3) yes
C7 . P4 . Ti3 . 120.0(3) yes
C1 . P4 . Ti3 . 121.2(3) yes
O16 . P4 . Ti3 . 86.2(2) yes
O15 . P4 . Ti3 . 29.2(2) yes
C7 . P4 . Ti4 . 109.4(3) yes
C1 . P4 . Ti4 . 131.2(3) yes
O16 . P4 . Ti4 . 30.4(2) yes
O15 . P4 . Ti4 . 86.5(2) yes
Ti3 . P4 . Ti4 . 57.92(9) yes
C55 . P5 . C49 . 108.5(3) yes
C55 . P5 . O18 . 108.2(3) yes
C49 . P5 . O18 . 107.2(3) yes
C55 . P5 . O17 . 108.3(3) yes
C49 . P5 . O17 . 108.7(3) yes
O18 . P5 . O17 . 115.7(3) yes
C55 . P5 . Ti5 . 130.2(3) yes
C49 . P5 . Ti5 . 110.3(2) yes
O18 . P5 . Ti5 . 29.97(15) yes
O17 . P5 . Ti5 . 87.4(2) yes
C55 . P5 . Ti8 . 121.7(2) yes
C49 . P5 . Ti8 . 120.9(2) yes
O18 . P5 . Ti8 . 85.75(16) yes
O17 . P5 . Ti8 . 29.95(19) yes
Ti5 . P5 . Ti8 . 57.87(4) yes
C67 . P6 . C61 . 104.6(3) yes
C67 . P6 . O20 . 109.9(3) yes
C61 . P6 . O20 . 109.2(3) yes
C67 . P6 . O19 . 108.3(3) yes
C61 . P6 . O19 . 107.8(3) yes
O20 . P6 . O19 . 116.3(2) yes
C67 . P6 . Ti6 . 125.8(3) yes
C61 . P6 . Ti6 . 120.2(2) yes
O20 . P6 . Ti6 . 29.84(16) yes
O19 . P6 . Ti6 . 86.57(18) yes
C67 . P6 . Ti8 . 117.6(2) yes
C61 . P6 . Ti8 . 126.3(2) yes
O20 . P6 . Ti8 . 86.92(17) yes
O19 . P6 . Ti8 . 29.84(17) yes
Ti6 . P6 . Ti8 . 57.58(4) yes
C73 . P7 . C79 . 107.4(3) yes
C73 . P7 . O22 . 106.7(3) yes
C79 . P7 . O22 . 107.0(3) yes
C73 . P7 . O21 . 110.5(3) yes
C79 . P7 . O21 . 109.0(3) yes
O22 . P7 . O21 . 115.9(2) yes
C73 . P7 . Ti6 . 118.6(3) yes
C79 . P7 . Ti6 . 126.2(3) yes
O22 . P7 . Ti6 . 85.78(18) yes
O21 . P7 . Ti6 . 30.47(16) yes
C73 . P7 . Ti7 . 107.9(2) yes
C79 . P7 . Ti7 . 131.6(2) yes
O22 . P7 . Ti7 . 30.50(17) yes
O21 . P7 . Ti7 . 88.13(17) yes
Ti6 . P7 . Ti7 . 57.72(4) yes
C85 . P8 . O23 . 104.8(3) yes
C85 . P8 . O24 . 111.6(3) yes
O23 . P8 . O24 . 116.1(3) yes
C85 . P8 . Ti5 . 115.4(2) yes
O23 . P8 . Ti5 . 86.76(19) yes
O24 . P8 . Ti5 . 30.32(15) yes
C85 . P8 . Ti7 . 116.8(3) yes
O23 . P8 . Ti7 . 28.75(18) yes
O24 . P8 . Ti7 . 87.37(17) yes
Ti5 . P8 . Ti7 . 58.08(4) yes
C85 . P8 . C910 . 99.7(4) yes
O23 . P8 . C910 . 112.9(3) yes
O24 . P8 . C910 . 110.5(4) yes
Ti5 . P8 . C910 . 134.1(3) yes
Ti7 . P8 . C910 . 130.2(2) yes
C85 . P8 . O23 . 104.8(3) yes
C85 . P8 . O24 . 111.6(3) yes
O23 . P8 . O24 . 116.1(3) yes
C85 . P8 . Ti5 . 115.4(2) yes
O23 . P8 . Ti5 . 86.76(19) yes
O24 . P8 . Ti5 . 30.32(15) yes
C85 . P8 . Ti7 . 116.8(3) yes
O23 . P8 . Ti7 . 28.75(18) yes
O24 . P8 . Ti7 . 87.37(17) yes
Ti5 . P8 . Ti7 . 58.08(4) yes
C85 . P8 . C911 . 113.3(3) yes
O23 . P8 . C911 . 105.7(3) yes
O24 . P8 . C911 . 105.5(2) yes
Ti5 . P8 . C911 . 124.13(15) yes
Ti7 . P8 . C911 . 118.36(18) yes
O1 . Ti1 . O12 . 84.3(2) yes
O1 . Ti1 . O10 . 84.4(2) yes
O12 . Ti1 . O10 . 92.2(2) yes
O1 . Ti1 . O4 . 79.6(2) yes
O12 . Ti1 . O4 . 91.1(2) yes
O10 . Ti1 . O4 . 163.3(2) yes
O1 . Ti1 . O3 . 79.1(2) yes
O12 . Ti1 . O3 . 162.6(2) yes
O10 . Ti1 . O3 . 91.4(2) yes
O4 . Ti1 . O3 . 80.9(2) yes
O1 . Ti1 . P2 . 74.34(16) yes
O12 . Ti1 . P2 . 20.80(17) yes
O10 . Ti1 . P2 . 108.84(18) yes
O4 . Ti1 . P2 . 71.57(18) yes
O3 . Ti1 . P2 . 144.47(17) yes
O1 . Ti1 . P1 . 69.36(15) yes
O12 . Ti1 . P1 . 104.20(18) yes
O10 . Ti1 . P1 . 20.80(16) yes
O4 . Ti1 . P1 . 143.42(15) yes
O3 . Ti1 . P1 . 74.77(17) yes
O1 . Ti1 . O27 . 177.4(3) yes
O12 . Ti1 . O27 . 93.9(2) yes
O10 . Ti1 . O27 . 93.8(2) yes
O4 . Ti1 . O27 . 102.3(2) yes
O3 . Ti1 . O27 . 102.8(2) yes
O1 . Ti1 . Ti2 . 37.17(15) yes
O12 . Ti1 . Ti2 . 80.65(17) yes
O10 . Ti1 . Ti2 . 121.42(17) yes
O4 . Ti1 . Ti2 . 43.25(14) yes
O3 . Ti1 . Ti2 . 82.96(16) yes
O1 . Ti1 . Ti3 . 83.56(16) yes
O12 . Ti1 . Ti3 . 131.64(18) yes
O10 . Ti1 . Ti3 . 132.69(18) yes
O4 . Ti1 . Ti3 . 40.61(17) yes
O3 . Ti1 . Ti3 . 41.41(16) yes
O1 . Ti1 . Ti4 . 36.78(17) yes
O12 . Ti1 . Ti4 . 120.96(18) yes
O10 . Ti1 . Ti4 . 81.62(18) yes
O4 . Ti1 . Ti4 . 82.65(17) yes
O3 . Ti1 . Ti4 . 42.94(17) yes
P2 . Ti1 . P1 . 115.89(8) yes
P2 . Ti1 . O27 . 104.6(2) yes
P1 . Ti1 . O27 . 109.37(19) yes
P2 . Ti1 . Ti2 . 61.63(6) yes
P1 . Ti1 . Ti2 . 106.06(6) yes
O27 . Ti1 . Ti2 . 144.40(19) yes
P2 . Ti1 . Ti3 . 111.48(7) yes
P1 . Ti1 . Ti3 . 114.60(7) yes
O27 . Ti1 . Ti3 . 99.04(19) yes
Ti2 . Ti1 . Ti3 . 62.16(5) yes
P2 . Ti1 . Ti4 . 109.95(10) yes
P1 . Ti1 . Ti4 . 60.91(10) yes
O27 . Ti1 . Ti4 . 144.8(2) yes
Ti2 . Ti1 . Ti4 . 55.61(9) yes
Ti3 . Ti1 . Ti4 . 62.17(9) yes
Ti1 . Ti2 . O4 . 38.16(14) yes
Ti1 . Ti2 . O11 . 83.05(15) yes
O4 . Ti2 . O11 . 85.5(2) yes
Ti1 . Ti2 . O13 . 121.99(15) yes
O4 . Ti2 . O13 . 84.0(2) yes
O11 . Ti2 . O13 . 90.2(2) yes
Ti1 . Ti2 . O2 . 82.57(17) yes
O4 . Ti2 . O2 . 79.6(2) yes
O11 . Ti2 . O2 . 164.5(2) yes
O13 . Ti2 . O2 . 92.5(2) yes
Ti1 . Ti2 . O1 . 44.30(15) yes
O4 . Ti2 . O1 . 81.6(2) yes
O11 . Ti2 . O1 . 94.0(2) yes
O13 . Ti2 . O1 . 164.6(2) yes
O2 . Ti2 . O1 . 79.6(2) yes
Ti1 . Ti2 . P2 . 60.98(6) yes
O4 . Ti2 . P2 . 69.23(16) yes
O11 . Ti2 . P2 . 22.10(15) yes
O13 . Ti2 . P2 . 102.76(16) yes
O2 . Ti2 . P2 . 143.30(17) yes
Ti1 . Ti2 . P3 . 108.09(6) yes
O4 . Ti2 . P3 . 70.80(15) yes
O11 . Ti2 . P3 . 105.61(17) yes
O13 . Ti2 . P3 . 21.55(16) yes
O2 . Ti2 . P3 . 73.65(17) yes
Ti1 . Ti2 . O25 . 145.09(19) yes
O4 . Ti2 . O25 . 176.2(2) yes
O11 . Ti2 . O25 . 92.9(2) yes
O13 . Ti2 . O25 . 92.6(2) yes
O2 . Ti2 . O25 . 102.2(3) yes
Ti1 . Ti2 . Ti3 . 55.90(5) yes
O4 . Ti2 . Ti3 . 37.38(15) yes
O11 . Ti2 . Ti3 . 122.77(15) yes
O13 . Ti2 . Ti3 . 82.15(16) yes
O2 . Ti2 . Ti3 . 42.85(15) yes
Ti1 . Ti2 . Ti4 . 62.69(10) yes
O4 . Ti2 . Ti4 . 85.10(17) yes
O11 . Ti2 . Ti4 . 134.06(19) yes
O13 . Ti2 . Ti4 . 133.1(2) yes
O2 . Ti2 . Ti4 . 40.60(18) yes
O1 . Ti2 . P2 . 77.15(18) yes
O1 . Ti2 . P3 . 144.32(18) yes
P2 . Ti2 . P3 . 111.88(7) yes
O1 . Ti2 . O25 . 101.9(2) yes
P2 . Ti2 . O25 . 110.1(2) yes
P3 . Ti2 . O25 . 106.39(19) yes
O1 . Ti2 . Ti3 . 83.12(17) yes
P2 . Ti2 . Ti3 . 105.98(6) yes
P3 . Ti2 . Ti3 . 61.22(5) yes
O25 . Ti2 . Ti3 . 143.8(2) yes
O1 . Ti2 . Ti4 . 40.09(19) yes
P2 . Ti2 . Ti4 . 115.44(11) yes
P3 . Ti2 . Ti4 . 113.31(11) yes
O25 . Ti2 . Ti4 . 98.5(2) yes
Ti3 . Ti2 . Ti4 . 62.49(10) yes
Ti2 . Ti3 . O2 . 37.35(16) yes
Ti2 . Ti3 . Ti1 . 61.94(5) yes
O2 . Ti3 . Ti1 . 83.90(16) yes
Ti2 . Ti3 . O14 . 82.09(16) yes
O2 . Ti3 . O14 . 84.0(2) yes
Ti1 . Ti3 . O14 . 133.50(17) yes
Ti2 . Ti3 . O15 . 122.10(15) yes
O2 . Ti3 . O15 . 84.8(2) yes
Ti1 . Ti3 . O15 . 132.54(16) yes
O14 . Ti3 . O15 . 90.6(2) yes
Ti2 . Ti3 . O3 . 82.72(18) yes
O2 . Ti3 . O3 . 79.5(2) yes
Ti1 . Ti3 . O3 . 41.29(18) yes
O14 . Ti3 . O3 . 163.2(2) yes
O15 . Ti3 . O3 . 91.3(2) yes
Ti2 . Ti3 . O4 . 42.98(14) yes
O2 . Ti3 . O4 . 79.7(2) yes
Ti1 . Ti3 . O4 . 41.23(16) yes
O14 . Ti3 . O4 . 92.4(2) yes
O15 . Ti3 . O4 . 163.9(2) yes
Ti2 . Ti3 . P4 . 107.85(6) yes
O2 . Ti3 . P4 . 71.31(16) yes
Ti1 . Ti3 . P4 . 113.52(6) yes
O14 . Ti3 . P4 . 104.57(17) yes
O15 . Ti3 . P4 . 20.99(14) yes
Ti2 . Ti3 . P3 . 61.54(5) yes
O2 . Ti3 . P3 . 71.65(14) yes
Ti1 . Ti3 . P3 . 113.35(7) yes
O14 . Ti3 . P3 . 21.41(16) yes
O15 . Ti3 . P3 . 106.32(16) yes
Ti2 . Ti3 . O28 . 141.39(18) yes
O2 . Ti3 . O28 . 176.6(2) yes
Ti1 . Ti3 . O28 . 97.83(19) yes
O14 . Ti3 . O28 . 92.7(2) yes
O15 . Ti3 . O28 . 96.1(2) yes
Ti2 . Ti3 . Ti4 . 55.61(10) yes
O2 . Ti3 . Ti4 . 37.05(16) yes
Ti1 . Ti3 . Ti4 . 62.37(10) yes
O14 . Ti3 . Ti4 . 120.86(17) yes
O15 . Ti3 . Ti4 . 81.71(17) yes
O3 . Ti3 . O4 . 81.3(2) yes
O3 . Ti3 . P4 . 73.38(18) yes
O4 . Ti3 . P4 . 144.32(16) yes
O3 . Ti3 . P3 . 144.25(19) yes
O4 . Ti3 . P3 . 73.26(17) yes
P4 . Ti3 . P3 . 114.94(7) yes
O3 . Ti3 . O28 . 103.8(2) yes
O4 . Ti3 . O28 . 99.6(2) yes
P4 . Ti3 . O28 . 110.47(18) yes
P3 . Ti3 . O28 . 104.94(18) yes
O3 . Ti3 . Ti4 . 43.10(17) yes
O4 . Ti3 . Ti4 . 83.16(18) yes
P4 . Ti3 . Ti4 . 61.17(10) yes
P3 . Ti3 . Ti4 . 107.93(10) yes
O28 . Ti3 . Ti4 . 146.3(2) yes
Ti1 . Ti4 . Ti3 . 55.46(9) yes
Ti1 . Ti4 . O3 . 37.60(18) yes
Ti3 . Ti4 . O3 . 37.83(16) yes
Ti1 . Ti4 . Ti2 . 61.69(10) yes
Ti3 . Ti4 . Ti2 . 61.90(10) yes
O3 . Ti4 . Ti2 . 84.4(2) yes
Ti1 . Ti4 . O16 . 119.2(2) yes
Ti3 . Ti4 . O16 . 81.7(2) yes
O3 . Ti4 . O16 . 81.8(3) yes
Ti2 . Ti4 . O16 . 134.7(3) yes
Ti1 . Ti4 . O9 . 82.7(2) yes
Ti3 . Ti4 . O9 . 123.4(2) yes
O3 . Ti4 . O9 . 85.6(3) yes
Ti2 . Ti4 . O9 . 132.0(3) yes
O16 . Ti4 . O9 . 89.6(3) yes
Ti1 . Ti4 . O2 . 81.8(2) yes
Ti3 . Ti4 . O2 . 42.45(18) yes
O3 . Ti4 . O2 . 79.6(3) yes
Ti2 . Ti4 . O2 . 40.6(2) yes
O16 . Ti4 . O2 . 94.4(3) yes
Ti1 . Ti4 . O1 . 43.63(17) yes
Ti3 . Ti4 . O1 . 82.6(2) yes
O3 . Ti4 . O1 . 80.6(3) yes
Ti2 . Ti4 . O1 . 39.9(2) yes
O16 . Ti4 . O1 . 162.1(3) yes
Ti1 . Ti4 . P1 . 61.08(10) yes
Ti3 . Ti4 . P1 . 109.02(14) yes
O3 . Ti4 . P1 . 72.56(19) yes
Ti2 . Ti4 . P1 . 111.08(16) yes
O16 . Ti4 . P1 . 105.4(2) yes
Ti1 . Ti4 . P4 . 107.57(14) yes
Ti3 . Ti4 . P4 . 60.91(10) yes
O3 . Ti4 . P4 . 71.0(2) yes
Ti2 . Ti4 . P4 . 112.86(15) yes
O16 . Ti4 . P4 . 22.41(15) yes
Ti1 . Ti4 . O26 . 148.3(3) yes
Ti3 . Ti4 . O26 . 141.7(3) yes
O3 . Ti4 . O26 . 174.0(4) yes
Ti2 . Ti4 . O26 . 100.1(3) yes
O16 . Ti4 . O26 . 92.2(3) yes
O9 . Ti4 . O2 . 164.0(3) yes
O9 . Ti4 . O1 . 92.1(3) yes
O2 . Ti4 . O1 . 79.4(3) yes
O9 . Ti4 . P1 . 22.56(17) yes
O2 . Ti4 . P1 . 142.7(3) yes
O1 . Ti4 . P1 . 72.1(2) yes
O9 . Ti4 . P4 . 107.8(2) yes
O2 . Ti4 . P4 . 73.3(2) yes
O1 . Ti4 . P4 . 143.5(3) yes
P1 . Ti4 . P4 . 118.31(15) yes
O9 . Ti4 . O26 . 94.1(3) yes
O2 . Ti4 . O26 . 101.2(3) yes
O1 . Ti4 . O26 . 105.4(3) yes
P1 . Ti4 . O26 . 109.0(3) yes
P4 . Ti4 . O26 . 103.4(3) yes
O8 . Ti5 . O24 . 85.92(16) yes
O8 . Ti5 . O18 . 82.20(16) yes
O24 . Ti5 . O18 . 91.55(19) yes
O8 . Ti5 . O6 . 80.44(16) yes
O24 . Ti5 . O6 . 89.27(18) yes
O18 . Ti5 . O6 . 162.52(17) yes
O8 . Ti5 . O5 . 80.22(16) yes
O24 . Ti5 . O5 . 164.76(17) yes
O18 . Ti5 . O5 . 92.83(18) yes
O6 . Ti5 . O5 . 82.22(17) yes
O8 . Ti5 . P5 . 71.66(12) yes
O24 . Ti5 . P5 . 109.42(14) yes
O18 . Ti5 . P5 . 22.02(12) yes
O6 . Ti5 . P5 . 144.68(13) yes
O5 . Ti5 . P5 . 72.21(12) yes
O8 . Ti5 . P8 . 72.87(12) yes
O24 . Ti5 . P8 . 21.76(12) yes
O18 . Ti5 . P8 . 106.38(14) yes
O6 . Ti5 . P8 . 70.30(13) yes
O5 . Ti5 . P8 . 144.03(13) yes
O8 . Ti5 . O32 . 175.35(19) yes
O24 . Ti5 . O32 . 92.99(18) yes
O18 . Ti5 . O32 . 93.32(19) yes
O6 . Ti5 . O32 . 104.07(19) yes
O5 . Ti5 . O32 . 101.32(18) yes
O8 . Ti5 . Ti6 . 84.26(11) yes
O24 . Ti5 . Ti6 . 130.06(14) yes
O18 . Ti5 . Ti6 . 134.93(14) yes
O6 . Ti5 . Ti6 . 40.81(12) yes
O5 . Ti5 . Ti6 . 42.43(12) yes
O8 . Ti5 . Ti7 . 37.17(11) yes
O24 . Ti5 . Ti7 . 81.98(12) yes
O18 . Ti5 . Ti7 . 119.17(13) yes
O6 . Ti5 . Ti7 . 43.74(12) yes
O5 . Ti5 . Ti7 . 83.13(12) yes
O8 . Ti5 . Ti8 . 37.95(11) yes
O24 . Ti5 . Ti8 . 123.86(13) yes
O18 . Ti5 . Ti8 . 81.51(12) yes
O6 . Ti5 . Ti8 . 83.54(12) yes
O5 . Ti5 . Ti8 . 42.78(12) yes
P5 . Ti5 . P8 . 119.18(6) yes
P5 . Ti5 . O32 . 104.53(16) yes
P8 . Ti5 . O32 . 107.43(15) yes
P5 . Ti5 . Ti6 . 113.43(5) yes
P8 . Ti5 . Ti6 . 110.20(6) yes
O32 . Ti5 . Ti6 . 99.85(14) yes
P5 . Ti5 . Ti7 . 107.78(5) yes
P8 . Ti5 . Ti7 . 61.01(4) yes
O32 . Ti5 . Ti7 . 147.13(16) yes
Ti6 . Ti5 . Ti7 . 61.64(4) yes
P5 . Ti5 . Ti8 . 61.13(4) yes
P8 . Ti5 . Ti8 . 109.42(5) yes
O32 . Ti5 . Ti8 . 142.75(15) yes
Ti6 . Ti5 . Ti8 . 62.21(4) yes
Ti7 . Ti5 . Ti8 . 55.50(4) yes
O7 . Ti6 . Ti5 . 84.99(11) yes
O7 . Ti6 . O20 . 85.25(17) yes
Ti5 . Ti6 . O20 . 132.01(14) yes
O7 . Ti6 . O21 . 85.23(16) yes
Ti5 . Ti6 . O21 . 134.82(14) yes
O20 . Ti6 . O21 . 90.80(18) yes
O7 . Ti6 . O5 . 80.31(16) yes
Ti5 . Ti6 . O5 . 41.51(12) yes
O20 . Ti6 . O5 . 90.52(18) yes
O21 . Ti6 . O5 . 165.32(18) yes
O7 . Ti6 . O6 . 81.42(17) yes
Ti5 . Ti6 . O6 . 42.00(12) yes
O20 . Ti6 . O6 . 165.81(18) yes
O21 . Ti6 . O6 . 92.91(18) yes
O5 . Ti6 . O6 . 82.48(17) yes
O7 . Ti6 . P7 . 68.87(12) yes
Ti5 . Ti6 . P7 . 115.80(5) yes
O20 . Ti6 . P7 . 103.90(14) yes
O21 . Ti6 . P7 . 22.35(13) yes
O5 . Ti6 . P7 . 144.35(13) yes
O7 . Ti6 . P6 . 71.28(12) yes
Ti5 . Ti6 . P6 . 112.71(6) yes
O20 . Ti6 . P6 . 21.64(12) yes
O21 . Ti6 . P6 . 105.48(13) yes
O5 . Ti6 . P6 . 72.26(12) yes
O7 . Ti6 . O31 . 176.33(18) yes
Ti5 . Ti6 . O31 . 97.59(14) yes
O20 . Ti6 . O31 . 91.08(19) yes
O21 . Ti6 . O31 . 94.73(19) yes
O5 . Ti6 . O31 . 99.86(18) yes
O7 . Ti6 . Ti7 . 37.70(11) yes
Ti5 . Ti6 . Ti7 . 62.58(4) yes
O20 . Ti6 . Ti7 . 122.90(13) yes
O21 . Ti6 . Ti7 . 83.67(13) yes
O5 . Ti6 . Ti7 . 83.34(12) yes
O7 . Ti6 . Ti8 . 37.96(11) yes
Ti5 . Ti6 . Ti8 . 62.01(4) yes
O20 . Ti6 . Ti8 . 82.42(13) yes
O21 . Ti6 . Ti8 . 123.03(13) yes
O5 . Ti6 . Ti8 . 42.80(11) yes
O6 . Ti6 . P7 . 75.78(13) yes
O6 . Ti6 . P6 . 145.25(14) yes
P7 . Ti6 . P6 . 112.08(5) yes
O6 . Ti6 . O31 . 102.24(19) yes
P7 . Ti6 . O31 . 112.05(16) yes
P6 . Ti6 . O31 . 105.24(15) yes
O6 . Ti6 . Ti7 . 44.19(12) yes
P7 . Ti6 . Ti7 . 61.37(5) yes
P6 . Ti6 . Ti7 . 107.95(5) yes
O31 . Ti6 . Ti7 . 145.95(15) yes
O6 . Ti6 . Ti8 . 84.08(13) yes
P7 . Ti6 . Ti8 . 106.24(5) yes
P6 . Ti6 . Ti8 . 61.17(4) yes
O31 . Ti6 . Ti8 . 141.60(15) yes
Ti7 . Ti6 . Ti8 . 55.70(4) yes
Ti5 . Ti7 . Ti6 . 55.78(4) yes
Ti5 . Ti7 . O6 . 38.50(11) yes
Ti6 . Ti7 . O6 . 37.81(11) yes
Ti5 . Ti7 . O22 . 121.31(12) yes
Ti6 . Ti7 . O22 . 81.27(13) yes
O6 . Ti7 . O22 . 82.88(16) yes
Ti5 . Ti7 . O23 . 82.19(13) yes
Ti6 . Ti7 . O23 . 121.37(13) yes
O6 . Ti7 . O23 . 83.65(16) yes
O22 . Ti7 . O23 . 90.41(19) yes
Ti5 . Ti7 . O7 . 82.68(12) yes
Ti6 . Ti7 . O7 . 42.67(12) yes
O6 . Ti7 . O7 . 80.02(16) yes
O22 . Ti7 . O7 . 91.31(17) yes
O23 . Ti7 . O7 . 163.23(18) yes
Ti5 . Ti7 . O8 . 43.53(12) yes
Ti6 . Ti7 . O8 . 83.73(13) yes
O6 . Ti7 . O8 . 81.56(16) yes
O22 . Ti7 . O8 . 163.82(18) yes
O23 . Ti7 . O8 . 92.23(19) yes
Ti5 . Ti7 . P7 . 109.57(5) yes
Ti6 . Ti7 . P7 . 60.91(5) yes
O6 . Ti7 . P7 . 72.64(11) yes
O22 . Ti7 . P7 . 22.27(13) yes
O23 . Ti7 . P7 . 108.33(15) yes
Ti5 . Ti7 . P8 . 60.92(5) yes
Ti6 . Ti7 . P8 . 105.49(5) yes
O6 . Ti7 . P8 . 68.37(11) yes
O22 . Ti7 . P8 . 102.58(13) yes
O23 . Ti7 . P8 . 21.33(13) yes
Ti5 . Ti7 . O29 . 144.23(15) yes
Ti6 . Ti7 . O29 . 144.31(14) yes
O6 . Ti7 . O29 . 176.11(19) yes
O22 . Ti7 . O29 . 94.15(19) yes
O23 . Ti7 . O29 . 93.89(18) yes
Ti5 . Ti7 . Ti8 . 61.97(4) yes
Ti6 . Ti7 . Ti8 . 62.44(4) yes
O6 . Ti7 . Ti8 . 85.32(11) yes
O22 . Ti7 . Ti8 . 132.84(13) yes
O23 . Ti7 . Ti8 . 133.30(15) yes
O7 . Ti7 . O8 . 81.68(18) yes
O7 . Ti7 . P7 . 70.30(13) yes
O8 . Ti7 . P7 . 144.48(14) yes
O7 . Ti7 . P8 . 143.19(13) yes
O8 . Ti7 . P8 . 75.64(13) yes
P7 . Ti7 . P8 . 114.98(6) yes
O7 . Ti7 . O29 . 102.62(18) yes
O8 . Ti7 . O29 . 101.59(19) yes
P7 . Ti7 . O29 . 105.42(15) yes
P8 . Ti7 . O29 . 110.03(14) yes
O7 . Ti7 . Ti8 . 41.61(12) yes
O8 . Ti7 . Ti8 . 41.21(12) yes
P7 . Ti7 . Ti8 . 111.24(5) yes
P8 . Ti7 . Ti8 . 114.91(6) yes
O29 . Ti7 . Ti8 . 98.55(15) yes
Ti6 . Ti8 . Ti5 . 55.78(4) yes
Ti6 . Ti8 . O5 . 38.86(10) yes
Ti5 . Ti8 . O5 . 38.02(11) yes
Ti6 . Ti8 . Ti7 . 61.85(4) yes
Ti5 . Ti8 . Ti7 . 62.53(4) yes
O5 . Ti8 . Ti7 . 85.75(12) yes
Ti6 . Ti8 . O19 . 82.26(13) yes
Ti5 . Ti8 . O19 . 121.38(12) yes
O5 . Ti8 . O19 . 83.43(16) yes
Ti7 . Ti8 . O19 . 133.19(14) yes
Ti6 . Ti8 . O17 . 123.28(14) yes
Ti5 . Ti8 . O17 . 82.51(13) yes
O5 . Ti8 . O17 . 84.46(17) yes
Ti7 . Ti8 . O17 . 132.96(13) yes
O19 . Ti8 . O17 . 91.04(19) yes
Ti6 . Ti8 . O7 . 42.38(12) yes
Ti5 . Ti8 . O7 . 82.79(12) yes
O5 . Ti8 . O7 . 80.78(16) yes
Ti7 . Ti8 . O7 . 41.05(12) yes
O19 . Ti8 . O7 . 92.21(18) yes
Ti6 . Ti8 . O8 . 82.99(12) yes
Ti5 . Ti8 . O8 . 43.99(12) yes
O5 . Ti8 . O8 . 81.50(16) yes
Ti7 . Ti8 . O8 . 40.74(12) yes
O19 . Ti8 . O8 . 164.18(18) yes
Ti6 . Ti8 . P5 . 107.97(5) yes
Ti5 . Ti8 . P5 . 61.00(5) yes
O5 . Ti8 . P5 . 70.27(11) yes
Ti7 . Ti8 . P5 . 113.50(5) yes
O19 . Ti8 . P5 . 105.21(14) yes
Ti6 . Ti8 . P6 . 61.26(5) yes
Ti5 . Ti8 . P6 . 107.66(5) yes
O5 . Ti8 . P6 . 70.79(11) yes
Ti7 . Ti8 . P6 . 113.12(6) yes
O19 . Ti8 . P6 . 21.66(13) yes
Ti6 . Ti8 . O30 . 141.83(16) yes
Ti5 . Ti8 . O30 . 146.32(15) yes
O5 . Ti8 . O30 . 175.37(19) yes
Ti7 . Ti8 . O30 . 98.26(16) yes
O19 . Ti8 . O30 . 92.11(18) yes
O17 . Ti8 . O7 . 164.42(18) yes
O17 . Ti8 . O8 . 92.28(18) yes
O7 . Ti8 . O8 . 80.66(17) yes
O17 . Ti8 . P5 . 21.86(13) yes
O7 . Ti8 . P5 . 143.78(13) yes
O8 . Ti8 . P5 . 74.08(13) yes
O17 . Ti8 . P6 . 106.64(14) yes
O7 . Ti8 . P6 . 73.13(13) yes
O8 . Ti8 . P6 . 144.25(13) yes
P5 . Ti8 . P6 . 114.98(6) yes
O17 . Ti8 . O30 . 94.4(2) yes
O7 . Ti8 . O30 . 100.69(19) yes
O8 . Ti8 . O30 . 103.05(19) yes
P5 . Ti8 . O30 . 109.92(15) yes
P6 . Ti8 . O30 . 105.34(15) yes
C107 . C139 . H1391 . 107.2 no
C107 . C139 . H1392 . 110.0 no
H1391 . C139 . H1392 . 109.3 no
C107 . C139 . H1393 . 111.8 no
H1391 . C139 . H1393 . 109.5 no
H1392 . C139 . H1393 . 109.0 no
C106 . C147 . H1471 . 107.2 no
C106 . C147 . H1472 . 108.2 no
H1471 . C147 . H1472 . 110.9 no
C106 . C147 . H1473 . 108.5 no
H1471 . C147 . H1473 . 110.6 no
H1472 . C147 . H1473 . 111.3 no
C107 . C138 . H1381 . 109.7 no
C107 . C138 . H1382 . 108.2 no
H1381 . C138 . H1382 . 110.5 no
C107 . C138 . H1383 . 107.3 no
H1381 . C138 . H1383 . 110.1 no
H1382 . C138 . H1383 . 111.1 no
C106 . C148 . H1481 . 108.0 no
C106 . C148 . H1482 . 109.9 no
H1481 . C148 . H1482 . 110.3 no
C106 . C148 . H1483 . 109.5 no
H1481 . C148 . H1483 . 109.2 no
H1482 . C148 . H1483 . 109.9 no
C107 . C137 . H1371 . 109.3 no
C107 . C137 . H1372 . 109.0 no
H1371 . C137 . H1372 . 109.9 no
C107 . C137 . H1373 . 108.2 no
H1371 . C137 . H1373 . 109.9 no
H1372 . C137 . H1373 . 110.4 no
C106 . C149 . H1491 . 108.9 no
C106 . C149 . H1492 . 110.3 no
H1491 . C149 . H1492 . 110.4 no
C106 . C149 . H1493 . 108.1 no
H1491 . C149 . H1493 . 109.7 no
H1492 . C149 . H1493 . 109.3 no
C139 . C107 . C137 . 111.41(5) yes
C139 . C107 . C138 . 111.40(5) yes
C137 . C107 . C138 . 111.40(5) yes
C139 . C107 . O29 . 107.46(5) yes
C137 . C107 . O29 . 107.46(5) yes
C138 . C107 . O29 . 107.46(5) yes
C149 . C106 . C148 . 111.40(5) yes
C149 . C106 . C147 . 111.41(5) yes
C148 . C106 . C147 . 111.41(5) yes
C149 . C106 . O29 . 107.47(5) yes
C148 . C106 . O29 . 107.46(5) yes
C147 . C106 . O29 . 107.45(5) yes
P8 . C910 . C960 . 118.13(6) yes
P8 . C910 . C921 . 118.12(6) yes
C960 . C910 . C921 . 123.36(6) yes
P8 . C911 . C961 . 118.12(6) yes
P8 . C911 . C920 . 118.15(6) yes
C961 . C911 . C920 . 123.36(6) yes
C910 . C960 . C951 . 117.95(6) yes
C910 . C960 . H9601 . 120.6 no
C951 . C960 . H9601 . 121.5 no
C911 . C961 . C950 . 117.96(6) yes
C911 . C961 . H9611 . 120.8 no
C950 . C961 . H9611 . 121.3 no
C961 . C950 . C940 . 114.18(6) yes
C961 . C950 . H9501 . 123.9 no
C940 . C950 . H9501 . 121.9 no
C960 . C951 . C941 . 114.17(6) yes
C960 . C951 . H9511 . 122.4 no
C941 . C951 . H9511 . 123.4 no
C950 . C940 . C930 . 132.36(6) yes
C950 . C940 . H9401 . 113.7 no
C930 . C940 . H9401 . 113.8 no
C951 . C941 . C931 . 132.38(6) yes
C951 . C941 . H9411 . 113.3 no
C931 . C941 . H9411 . 114.4 no
C940 . C930 . C920 . 114.15(6) yes
C940 . C930 . H9301 . 123.8 no
C920 . C930 . H9301 . 122.1 no
C941 . C931 . C921 . 114.18(6) yes
C941 . C931 . H9311 . 122.3 no
C921 . C931 . H9311 . 123.6 no
C930 . C920 . C911 . 117.95(6) yes
C930 . C920 . H9201 . 121.0 no
C911 . C920 . H9201 . 121.1 no
C931 . C921 . C910 . 117.96(6) yes
C931 . C921 . H9211 . 120.4 no
C910 . C921 . H9211 . 121.7 no
P1 . C431 . C441 . 129.6(13) yes
P1 . C431 . C481 . 120.0(8) yes
C441 . C431 . C481 . 109.8(12) yes
C431 . C441 . C451 . 131.7(17) yes
C431 . C441 . H4411 . 118.0 no
C451 . C441 . H4411 . 110.3 no
C441 . C451 . C461 . 118.9(15) yes
C441 . C451 . H4511 . 124.0 no
C461 . C451 . H4511 . 117.1 no
C451 . C461 . C471 . 123.4(13) yes
C451 . C461 . H4611 . 122.3 no
C471 . C461 . H4611 . 114.2 no
C461 . C471 . C481 . 111.6(14) yes
C461 . C471 . H4711 . 126.7 no
C481 . C471 . H4711 . 121.7 no
C431 . C481 . C471 . 124.6(13) yes
C431 . C481 . H4811 . 117.5 no
C471 . C481 . H4811 . 117.9 no
P1 . C371 . C380 . 113.6(11) yes
P1 . C371 . C421 . 119.5(15) yes
C380 . C371 . C421 . 126.9(15) yes
C371 . C380 . C390 . 114.7(16) yes
C371 . C380 . H3801 . 124.8 no
C390 . C380 . H3801 . 120.6 no
C380 . C390 . C401 . 115.5(19) yes
C380 . C390 . H3901 . 122.0 no
C401 . C390 . H3901 . 122.4 no
C390 . C401 . C411 . 128.0(14) yes
C390 . C401 . H4011 . 114.2 no
C411 . C401 . H4011 . 117.8 no
C401 . C411 . C421 . 110.8(16) yes
C401 . C411 . H4111 . 123.2 no
C421 . C411 . H4111 . 126.1 no
C371 . C421 . C411 . 124.1(19) yes
C371 . C421 . H4211 . 119.3 no
C411 . C421 . H4211 . 116.7 no
O27 . C109 . C113 . 112.96(5) yes
O27 . C109 . C114 . 112.95(5) yes
C113 . C109 . C114 . 105.77(5) yes
O27 . C109 . C112 . 112.97(5) yes
C113 . C109 . C112 . 105.77(5) yes
C114 . C109 . C112 . 105.77(5) yes
O27 . C108 . C128 . 112.96(5) yes
O27 . C108 . C127 . 112.96(5) yes
C128 . C108 . C127 . 105.77(5) yes
O27 . C108 . C129 . 112.94(5) yes
C128 . C108 . C129 . 105.77(5) yes
C127 . C108 . C129 . 105.78(5) yes
C108 . C128 . H1284 . 107.4 no
C108 . C128 . H1285 . 110.1 no
H1284 . C128 . H1285 . 109.8 no
C108 . C128 . H1286 . 110.8 no
H1284 . C128 . H1286 . 109.7 no
H1285 . C128 . H1286 . 109.2 no
C109 . C113 . H1131 . 107.2 no
C109 . C113 . H1132 . 110.8 no
H1131 . C113 . H1132 . 109.9 no
C109 . C113 . H1133 . 109.5 no
H1131 . C113 . H1133 . 109.3 no
H1132 . C113 . H1133 . 110.0 no
C108 . C127 . H1274 . 107.6 no
C108 . C127 . H1275 . 108.1 no
H1274 . C127 . H1275 . 111.5 no
C108 . C127 . H1276 . 106.0 no
H1274 . C127 . H1276 . 112.2 no
H1275 . C127 . H1276 . 111.2 no
C109 . C114 . H1141 . 108.3 no
C109 . C114 . H1142 . 108.5 no
H1141 . C114 . H1142 . 110.5 no
C109 . C114 . H1143 . 108.6 no
H1141 . C114 . H1143 . 110.2 no
H1142 . C114 . H1143 . 110.6 no
C108 . C129 . H1294 . 111.2 no
C108 . C129 . H1295 . 107.5 no
H1294 . C129 . H1295 . 109.6 no
C108 . C129 . H1296 . 108.6 no
H1294 . C129 . H1296 . 109.4 no
H1295 . C129 . H1296 . 110.5 no
C109 . C112 . H1121 . 112.3 no
C109 . C112 . H1122 . 109.1 no
H1121 . C112 . H1122 . 108.8 no
C109 . C112 . H1123 . 108.1 no
H1121 . C112 . H1123 . 108.8 no
H1122 . C112 . H1123 . 109.6 no
P2 . C250 . C261 . 121.11(5) yes
P2 . C250 . C300 . 121.13(5) yes
C261 . C250 . C300 . 117.76(5) yes
P2 . C251 . C260 . 121.11(6) yes
P2 . C251 . C301 . 121.11(6) yes
C260 . C251 . C301 . 117.73(5) yes
C251 . C260 . C270 . 122.20(6) yes
C251 . C260 . H2601 . 119.2 no
C270 . C260 . H2601 . 118.6 no
C250 . C261 . C271 . 122.20(6) yes
C250 . C261 . H2611 . 119.8 no
C271 . C261 . H2611 . 118.0 no
C260 . C270 . C280 . 118.95(6) yes
C260 . C270 . H2701 . 121.1 no
C280 . C270 . H2701 . 119.9 no
C261 . C271 . C281 . 118.95(6) yes
C261 . C271 . H2711 . 119.7 no
C281 . C271 . H2711 . 121.3 no
C270 . C280 . C291 . 119.95(6) yes
C270 . C280 . H2801 . 120.4 no
C291 . C280 . H2801 . 119.6 no
C271 . C281 . C290 . 119.95(6) yes
C271 . C281 . H2811 . 119.9 no
C290 . C281 . H2811 . 120.2 no
C281 . C290 . C300 . 118.94(6) yes
C281 . C290 . H2901 . 120.6 no
C300 . C290 . H2901 . 120.4 no
C280 . C291 . C301 . 118.95(6) yes
C280 . C291 . H2911 . 120.8 no
C301 . C291 . H2911 . 120.2 no
C290 . C300 . C250 . 122.20(6) yes
C290 . C300 . H3001 . 119.6 no
C250 . C300 . H3001 . 118.2 no
C291 . C301 . C251 . 122.20(6) yes
C291 . C301 . H3011 . 119.5 no
C251 . C301 . H3011 . 118.3 no
C132 . C25 . H253 . 113.9 no
C132 . C25 . H251 . 103.4 no
H253 . C25 . H251 . 110.7 no
C132 . C25 . H252 . 106.2 no
H253 . C25 . H252 . 111.0 no
H251 . C25 . H252 . 111.4 no
C169 . C1290 . H1291 . 107.0 no
C169 . C1290 . H1292 . 102.2 no
H1291 . C1290 . H1292 . 112.2 no
C169 . C1290 . H1293 . 111.6 no
H1291 . C1290 . H1293 . 111.9 no
H1292 . C1290 . H1293 . 111.4 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C8 . H81 . C951 . 139.5(4) 0.932 2.489 3.254(15) yes
C12 . H121 . O2 . 147.0(2) 0.939 2.559 3.386(15) yes
C50 . H501 . O5 . 149.0(2) 0.936 2.520 3.357(15) yes
C74 . H741 . O7 . 138.9(3) 0.934 2.565 3.326(15) yes
C104 . H1042 . O13 . 130.3(2) 0.967 2.578 3.287(15) yes
C123 . H1233 . O20 . 136.80(18) 0.957 2.478 3.242(15) yes
C951 . H9511 . C6 . 121.2(3) 0.930 2.289 2.882(15) yes
C260 . H2601 . O4 . 149.3(2) 0.931 2.379 3.215(15) yes
C25 . H252 . C139 1_655 135.2(5) 0.997 2.465 3.249(15) yes
C960 . H9601 . C5 . 120.3(5) 0.932 2.119 2.711(15) yes
C921 . H9211 . C148 2_666 172.6(3) 0.931 2.583 3.508(15) yes
C113 . H1133 . O10 . 135.3(3) 0.962 2.532 3.286(15) yes
C128 . H1286 . O10 . 130.1(3) 0.965 2.541 3.248(15) yes
C128 . H1286 . C128 2_767 124.1(8) 0.965 2.251 2.904(15) yes
C139 . H1473 . C138 . 126.2(14) 0.774 1.902 2.441(15) yes
C138 . H1382 . O23 . 150.3(3) 0.964 2.359 3.232(15) yes
C148 . H1382 . O23 . 126.4(8) 1.189 2.359 3.211(15) yes
C138 . H1482 . O23 . 120.6(8) 1.101 2.529 3.232(15) yes
C148 . H1482 . O23 . 128.0(3) 0.961 2.529 3.211(15) yes


####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1902116'
loop_
_audit_author_name
_audit_author_address
'Seb Pike'
;university of cambridge
United Kingdom
;
_audit_update_record             
;
2019-03-09 deposited with the CCDC.	2019-06-06 downloaded from the CCDC.
;
_audit_creation_date             2018-02-19
_audit_creation_method           CRYSTALS_ver_14.61

_chemical_name_systematic        Ti4O4OiPr2(Cy2PO2)5

_refine_special_details          
;

One of the cyclohexyl groups displays disorder and was modelled over 
two positions and restrained to maintain sensible geometries
;
_cell_length_a                   25.1958(4)
_cell_length_b                   17.3647(3)
_cell_length_c                   22.5546(3)
_cell_angle_alpha                90
_cell_angle_beta                 123.9560(8)
_cell_angle_gamma                90
_cell_volume                     8185.20(11)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ti 0.2776 0.4457 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C36 H69 O8 P2.5 Ti12 
# Dc =      1.30 FOOO =   3444.00 Mu =      5.34 M =    803.17
# Found Formula = C36 H69 O8 P2.50 Ti2 
# Dc =      1.30 FOOO =   3444.00 Mu =      5.34 M =    803.17

_chemical_formula_sum            'C36 H69 O8 P2.50 Ti2'
_chemical_formula_moiety         'C36 H69 O8 P2.50 Ti2'
_chemical_compound_source        'Uni. Cabridge, Chem Dept, Lab 301'
_chemical_formula_weight         803.17


_cell_measurement_reflns_used    15273
_cell_measurement_theta_min      1.46913346947
_cell_measurement_theta_max      26.7582173889
_cell_measurement_temperature    100(2)

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_max          0.05

_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3444
_exptl_absorpt_coefficient_mu    0.534

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.986681767461
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CCP4 7.0.048: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_diffrn_detector                 'Photon counting pixel array'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_monochromator  'Silicon 111'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'PILATUS_2M_S_N_24_0107_Diamond '
_computing_cell_refinement       
'DIALS 2theta refinement, DIALS 1.8.2-g5331de77-release'
_computing_data_reduction        
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.8.2-g5331de77-release
pointless (Evans, P., 2006)
XIA2 0.5.476-ge008241c-dials-1.8 (Winter, G., 2010)
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100(2)
_diffrn_reflns_number            88383
_reflns_number_total             19863
_diffrn_reflns_av_R_equivalents  0.070

# Number of reflections with Friedels Law is 19863 
# Theoretical number of reflections is about 17162 


_diffrn_reflns_theta_min         1.46913346947
_diffrn_reflns_theta_max         36.082
_diffrn_measured_fraction_theta_max 0.927

_diffrn_reflns_theta_full        31.030
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_reflns_limit_h_min              -41
_reflns_limit_h_max              35
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              0
_reflns_limit_l_max              38

_oxford_diffrn_Wilson_B_factor   4.21
_oxford_diffrn_Wilson_scale      17.19

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.41
_refine_diff_density_max         1.13


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         8551
_refine_ls_number_restraints     216
_refine_ls_number_parameters     492
_oxford_refine_ls_R_factor_ref   0.0839
_refine_ls_wR_factor_ref         0.1851
_refine_ls_goodness_of_fit_ref   0.8883
_refine_ls_shift/su_max          0.0178512
_refine_ls_shift/su_mean         0.0009933


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8551
_refine_ls_R_factor_all          0.0839
_refine_ls_wR_factor_all         0.1851

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5557
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_gt          0.1738

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² + 8.48P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.6804(2) 0.5356(2) 0.2082(3) 0.0870 1.0000 Uani . . . . . .
C2 C 0.74117(19) 0.5748(2) 0.2580(2) 0.0802 1.0000 Uani . . . . . .
C3 C 0.8001(2) 0.5289(3) 0.2807(3) 0.1057 1.0000 Uani . . . . . .
C4 C 0.7992(3) 0.4491(3) 0.2911(4) 0.1250 1.0000 Uani . . . . . .
C5 C 0.7371(3) 0.4098(3) 0.2388(3) 0.1007 1.0000 Uani . . . . . .
C6 C 0.6774(3) 0.4539(3) 0.2144(4) 0.1410 1.0000 Uani . . . . . .
C7 C 0.59192(16) 0.6530(2) 0.10698(18) 0.0603 1.0000 Uani . . . . . .
C8 C 0.64227(18) 0.7148(2) 0.1259(2) 0.0735 1.0000 Uani . . . . . .
C9 C 0.61990(19) 0.7691(2) 0.0627(2) 0.0772 1.0000 Uani . . . . . .
C10 C 0.6034(2) 0.7256(3) -0.0036(2) 0.0880 1.0000 Uani . . . . . .
C11 C 0.5539(2) 0.6644(3) -0.0230(2) 0.0913 1.0000 Uani . . . . . .
C12 C 0.5739(2) 0.6093(2) 0.0395(2) 0.0802 1.0000 Uani . . . . . .
C13 C 0.34701(16) 0.6612(2) -0.01331(19) 0.0629 1.0000 Uani . . . . . .
C14 C 0.28990(18) 0.7167(2) -0.0443(2) 0.0747 1.0000 Uani . . . . . .
C15 C 0.28708(19) 0.7738(3) -0.0974(2) 0.0832 1.0000 Uani . . . . . .
C16 C 0.3496(2) 0.8182(3) -0.0630(3) 0.0891 1.0000 Uani . . . . . .
C17 C 0.4053(2) 0.7635(3) -0.0367(3) 0.0892 1.0000 Uani . . . . . .
C18 C 0.40898(18) 0.7054(3) 0.0172(2) 0.0809 1.0000 Uani . . . . . .
C19 C 0.28020(18) 0.5415(2) 0.0135(2) 0.0692 1.0000 Uani . . . . . .
C20 C 0.2781(2) 0.4977(3) 0.0705(2) 0.0928 1.0000 Uani . . . . . .
C21 C 0.2180(3) 0.4499(3) 0.0380(3) 0.1045 1.0000 Uani . . . . . .
C22 C 0.2114(2) 0.3953(3) -0.0180(3) 0.0928 1.0000 Uani . . . . . .
C23 C 0.2124(2) 0.4379(3) -0.0753(2) 0.0934 1.0000 Uani . . . . . .
C24 C 0.2718(2) 0.4862(3) -0.0443(2) 0.0787 1.0000 Uani . . . . . .
C25 C 0.4050(2) 0.8232(2) 0.2437(2) 0.0744 1.0000 Uani . . . . . .
C26 C 0.3909(2) 0.8943(2) 0.1998(2) 0.0880 1.0000 Uani . . . . . .
C27 C 0.45738(19) 0.8329(2) 0.3219(2) 0.0760 1.0000 Uani . . . . . .
O1 O 0.49084(11) 0.65030(12) 0.18937(11) 0.0565 1.0000 Uani . . . . . .
O2 O 0.56034(10) 0.54191(12) 0.27902(12) 0.0559 1.0000 Uani . . . . . .
O3 O 0.48585(11) 0.41671(13) 0.18572(13) 0.0627 1.0000 Uani . . . . . .
O4 O 0.62179(11) 0.64201(15) 0.24172(12) 0.0667 1.0000 Uani . . . . . .
O5 O 0.55151(12) 0.53747(14) 0.14990(13) 0.0666 1.0000 Uani . . . . . .
O6 O 0.35768(11) 0.64551(14) 0.11259(12) 0.0645 1.0000 Uani . . . . . .
O7 O 0.40904(11) 0.54234(13) 0.07835(12) 0.0605 1.0000 Uani . . . . . .
O8 O 0.41993(14) 0.76217(15) 0.21457(13) 0.0745 1.0000 Uani . . . . . .
C100 C 0.4965(5) 0.0019(6) 0.5298(5) 0.1794 1.0000 Uani . . . . . .
C101 C 0.4898(6) -0.0559(6) 0.5688(7) 0.2110 1.0000 Uani . . . . . .
C102 C 0.4768(5) -0.0509(6) 0.6219(7) 0.2353 1.0000 Uani . . . . . .
P1 P 0.5000 0.37003(8) 0.2500 0.0633 1.0000 Uani S T . . . .
P2 P 0.60862(4) 0.59139(5) 0.17973(5) 0.0601 1.0000 Uani . . . . . .
P3 P 0.35300(4) 0.59736(6) 0.05321(5) 0.0594 1.0000 Uani . . . . . .
Ti1 Ti 0.43015(3) 0.65977(4) 0.21533(3) 0.0582 1.0000 Uani . . . . . .
Ti2 Ti 0.48862(3) 0.53263(3) 0.17923(3) 0.0568 1.0000 Uani . . . . . .
C280 C 0.5620(2) 0.2980(3) 0.2831(3) 0.0640 0.5701 Uani D . . 1 2 .
C281 C 0.5750(3) 0.3257(4) 0.2662(3) 0.0562 0.4299 Uani D . . 1 1 .
C330 C 0.5626(3) 0.2685(5) 0.2073(3) 0.0653 0.4299 Uani D . . 1 1 .
C331 C 0.5490(3) 0.2506(4) 0.2183(3) 0.0856 0.5701 Uani D . . 1 2 .
C320 C 0.6035(3) 0.1932(3) 0.2417(3) 0.0935 0.5701 Uani D . . 1 2 .
C321 C 0.6263(4) 0.2374(4) 0.2228(4) 0.0734 0.4299 Uani D . . 1 1 .
C310 C 0.6658(4) 0.2038(4) 0.2962(4) 0.0750 0.4299 Uani D . . 1 1 .
C311 C 0.6665(3) 0.2336(4) 0.2789(4) 0.0914 0.5701 Uani D . . 1 2 .
C300 C 0.6806(3) 0.2793(4) 0.3429(3) 0.0935 0.5701 Uani D . . 1 2 .
C301 C 0.6789(3) 0.2597(5) 0.3536(3) 0.0701 0.4299 Uani D . . 1 1 .
C290 C 0.6161(3) 0.2906(4) 0.3406(3) 0.0629 0.4299 Uani D . . 1 1 .
C291 C 0.6269(3) 0.3384(3) 0.3216(3) 0.0775 0.5701 Uani D . . 1 2 .
H21 H 0.7429 0.6251 0.2414 0.0965 1.0000 Uiso R . . . . .
H22 H 0.7416 0.5803 0.3010 0.0957 1.0000 Uiso R . . . . .
H51 H 0.7381 0.4027 0.1970 0.1232 1.0000 Uiso R . . . . .
H52 H 0.7352 0.3613 0.2583 0.1239 1.0000 Uiso R . . . . .
H71 H 0.5534 0.6809 0.0935 0.0717 1.0000 Uiso R . . . . .
H81 H 0.6814 0.6878 0.1358 0.0884 1.0000 Uiso R . . . . .
H82 H 0.6512 0.7436 0.1682 0.0874 1.0000 Uiso R . . . . .
H91 H 0.6533 0.8057 0.0758 0.0918 1.0000 Uiso R . . . . .
H92 H 0.5823 0.7966 0.0524 0.0915 1.0000 Uiso R . . . . .
H101 H 0.5875 0.7619 -0.0434 0.1046 1.0000 Uiso R . . . . .
H102 H 0.6422 0.6999 0.0071 0.1050 1.0000 Uiso R . . . . .
H111 H 0.5469 0.6353 -0.0635 0.1102 1.0000 Uiso R . . . . .
H112 H 0.5140 0.6907 -0.0366 0.1102 1.0000 Uiso R . . . . .
H121 H 0.6101 0.5792 0.0493 0.0936 1.0000 Uiso R . . . . .
H122 H 0.5387 0.5756 0.0264 0.0939 1.0000 Uiso R . . . . .
H131 H 0.3441 0.6295 -0.0517 0.0739 1.0000 Uiso R . . . . .
H141 H 0.2941 0.7462 -0.0048 0.0891 1.0000 Uiso R . . . . .
H142 H 0.2502 0.6869 -0.0679 0.0892 1.0000 Uiso R . . . . .
H151 H 0.2521 0.8094 -0.1136 0.0989 1.0000 Uiso R . . . . .
H152 H 0.2802 0.7453 -0.1394 0.0989 1.0000 Uiso R . . . . .
H161 H 0.3472 0.8543 -0.0987 0.1097 1.0000 Uiso R . . . . .
H162 H 0.3565 0.8466 -0.0216 0.1103 1.0000 Uiso R . . . . .
H171 H 0.4460 0.7900 -0.0148 0.1050 1.0000 Uiso R . . . . .
H172 H 0.3965 0.7347 -0.0786 0.1047 1.0000 Uiso R . . . . .
H181 H 0.4190 0.7328 0.0603 0.0992 1.0000 Uiso R . . . . .
H182 H 0.4431 0.6680 0.0301 0.0991 1.0000 Uiso R . . . . .
H191 H 0.2440 0.5773 -0.0080 0.0841 1.0000 Uiso R . . . . .
H201 H 0.2805 0.5344 0.1043 0.1139 1.0000 Uiso R . . . . .
H202 H 0.3143 0.4621 0.0944 0.1144 1.0000 Uiso R . . . . .
H211 H 0.1812 0.4852 0.0147 0.1210 1.0000 Uiso R . . . . .
H212 H 0.2195 0.4206 0.0752 0.1212 1.0000 Uiso R . . . . .
H221 H 0.2481 0.3604 0.0045 0.1113 1.0000 Uiso R . . . . .
H222 H 0.1712 0.3674 -0.0403 0.1111 1.0000 Uiso R . . . . .
H231 H 0.1753 0.4717 -0.0997 0.1118 1.0000 Uiso R . . . . .
H232 H 0.2108 0.4018 -0.1086 0.1119 1.0000 Uiso R . . . . .
H241 H 0.2687 0.5173 -0.0822 0.0948 1.0000 Uiso R . . . . .
H242 H 0.3091 0.4519 -0.0241 0.0948 1.0000 Uiso R . . . . .
H251 H 0.3632 0.8096 0.2387 0.0896 1.0000 Uiso R . . . . .
H261 H 0.3567 0.8848 0.1500 0.1318 1.0000 Uiso R . . . . .
H262 H 0.4305 0.9085 0.2038 0.1318 1.0000 Uiso R . . . . .
H263 H 0.3778 0.9365 0.2181 0.1317 1.0000 Uiso R . . . . .
H273 H 0.4651 0.7852 0.3485 0.1160 1.0000 Uiso R . . . . .
H272 H 0.4969 0.8474 0.3281 0.1162 1.0000 Uiso R . . . . .
H271 H 0.4448 0.8732 0.3422 0.1159 1.0000 Uiso R . . . . .
H1023 H 0.4615 -0.1003 0.6271 0.3511 1.0000 Uiso R . . . . .
H1022 H 0.5159 -0.0366 0.6667 0.3510 1.0000 Uiso R . . . . .
H1021 H 0.4447 -0.0116 0.6083 0.3510 1.0000 Uiso R . . . . .
H2802 H 0.5609 0.2569 0.3131 0.0771 0.5701 Uiso R . . 1 2 .
H2811 H 0.5994 0.3629 0.2572 0.0714 0.4299 Uiso R . . 1 1 .
H3302 H 0.5279 0.2763 0.1587 0.0994 0.4299 Uiso R . . 1 1 .
H3301 H 0.5516 0.2269 0.2256 0.0991 0.4299 Uiso R . . 1 1 .
H3313 H 0.5624 0.2892 0.1994 0.1089 0.5701 Uiso R . . 1 2 .
H3312 H 0.5063 0.2349 0.1826 0.1097 0.5701 Uiso R . . 1 2 .
H3111 H 0.6942 0.1888 0.2941 0.1317 0.5701 Uiso R . . 1 2 .
H3112 H 0.6751 0.2690 0.2512 0.1317 0.5701 Uiso R . . 1 2 .
H3002 H 0.6779 0.2487 0.3770 0.0942 0.5701 Uiso R . . 1 2 .
H3003 H 0.7233 0.3008 0.3661 0.0946 0.5701 Uiso R . . 1 2 .
H3011 H 0.6916 0.3081 0.3445 0.1080 0.4299 Uiso R . . 1 1 .
H3012 H 0.7117 0.2420 0.4011 0.1085 0.4299 Uiso R . . 1 1 .
H2901 H 0.6222 0.3273 0.3758 0.0808 0.4299 Uiso R . . 1 1 .
H2902 H 0.5986 0.2434 0.3461 0.0812 0.4299 Uiso R . . 1 1 .
H2911 H 0.6314 0.3722 0.2898 0.0942 0.5701 Uiso R . . 1 2 .
H2912 H 0.6343 0.3677 0.3620 0.0938 0.5701 Uiso R . . 1 2 .
H31 H 0.8357 0.5510 0.3239 0.1261 1.0000 Uiso R . . . . .
H32 H 0.8060 0.5344 0.2416 0.1269 1.0000 Uiso R . . . . .
H41 H 0.8337 0.4239 0.2911 0.1571 1.0000 Uiso R . . . . .
H42 H 0.8063 0.4431 0.3374 0.1578 1.0000 Uiso R . . . . .
H61 H 0.6683 0.4460 0.2499 0.1737 1.0000 Uiso R . . . . .
H62 H 0.6422 0.4337 0.1692 0.1728 1.0000 Uiso R . . . . .
H11 H 0.6794 0.5377 0.1644 0.1059 1.0000 Uiso R . . . . .
H1011 H 0.5283 -0.0880 0.5892 0.2552 1.0000 Uiso R . . . . .
H1012 H 0.4532 -0.0855 0.5310 0.2555 1.0000 Uiso R . . . . .
H1001 H 0.5375 0.0252 0.5676 0.2144 1.0000 Uiso R . . . . .
H1002 H 0.4628 0.0401 0.5179 0.2143 1.0000 Uiso R . . . . .
H3211 H 0.6370 0.2844 0.2081 0.1013 0.4299 Uiso R . . 1 1 .
H3212 H 0.6225 0.1949 0.1935 0.1008 0.4299 Uiso R . . 1 1 .
H3101 H 0.7056 0.1967 0.2991 0.1302 0.4299 Uiso R . . 1 1 .
H3102 H 0.6544 0.1552 0.3087 0.1298 0.4299 Uiso R . . 1 1 .
H3201 H 0.6018 0.1667 0.2031 0.1117 0.5701 Uiso R . . 1 2 .
H3202 H 0.5926 0.1572 0.2668 0.1120 0.5701 Uiso R . . 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.13104(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.466(6) yes
C1 . C6 . 1.431(6) yes
C1 . P2 . 1.823(4) yes
C1 . H11 . 0.974 no
C2 . C3 . 1.502(6) yes
C2 . H21 . 0.960 no
C2 . H22 . 0.968 no
C3 . C4 . 1.407(7) yes
C3 . H31 . 0.963 no
C3 . H32 . 0.977 no
C4 . C5 . 1.498(7) yes
C4 . H41 . 0.973 no
C4 . H42 . 0.962 no
C5 . C6 . 1.492(7) yes
C5 . H51 . 0.964 no
C5 . H52 . 0.963 no
C6 . H61 . 0.960 no
C6 . H62 . 0.969 no
C7 . C8 . 1.530(5) yes
C7 . C12 . 1.526(5) yes
C7 . P2 . 1.800(3) yes
C7 . H71 . 0.970 no
C8 . C9 . 1.531(5) yes
C8 . H81 . 0.998 no
C8 . H82 . 0.986 no
C9 . C10 . 1.511(6) yes
C9 . H91 . 0.959 no
C9 . H92 . 0.967 no
C10 . C11 . 1.505(6) yes
C10 . H101 . 0.982 no
C10 . H102 . 0.973 no
C11 . C12 . 1.537(6) yes
C11 . H111 . 0.970 no
C11 . H112 . 0.985 no
C12 . H121 . 0.963 no
C12 . H122 . 0.961 no
C13 . C14 . 1.538(5) yes
C13 . C18 . 1.517(5) yes
C13 . P3 . 1.803(3) yes
C13 . H131 . 0.994 no
C14 . C15 . 1.526(5) yes
C14 . H141 . 0.981 no
C14 . H142 . 0.979 no
C15 . C16 . 1.521(6) yes
C15 . H151 . 0.966 no
C15 . H152 . 0.994 no
C16 . C17 . 1.515(6) yes
C16 . H161 . 0.996 no
C16 . H162 . 0.982 no
C17 . C18 . 1.543(5) yes
C17 . H171 . 0.970 no
C17 . H172 . 0.979 no
C18 . H181 . 0.981 no
C18 . H182 . 0.983 no
C19 . C20 . 1.520(5) yes
C19 . C24 . 1.535(5) yes
C19 . P3 . 1.809(4) yes
C19 . H191 . 0.980 no
C20 . C21 . 1.510(6) yes
C20 . H201 . 0.969 no
C20 . H202 . 0.978 no
C21 . C22 . 1.512(6) yes
C21 . H211 . 0.983 no
C21 . H212 . 0.963 no
C22 . C23 . 1.502(6) yes
C22 . H221 . 0.978 no
C22 . H222 . 0.971 no
C23 . C24 . 1.505(5) yes
C23 . H231 . 0.973 no
C23 . H232 . 0.963 no
C24 . H241 . 0.975 no
C24 . H242 . 0.984 no
C25 . C26 . 1.495(6) yes
C25 . C27 . 1.511(5) yes
C25 . O8 . 1.405(4) yes
C25 . H251 . 1.023 no
C26 . H261 . 0.974 no
C26 . H262 . 0.982 no
C26 . H263 . 0.986 no
C27 . H273 . 0.977 no
C27 . H272 . 0.959 no
C27 . H271 . 0.980 no
O1 . Ti1 6_655 1.957(2) yes
O1 . Ti1 . 1.925(2) yes
O1 . Ti2 . 2.053(2) yes
O2 . Ti1 6_655 2.056(2) yes
O2 . Ti2 6_655 1.9319(19) yes
O2 . Ti2 . 1.953(2) yes
O3 . P1 . 1.519(2) yes
O3 . Ti2 . 2.022(2) yes
O4 . Ti1 6_655 2.040(2) yes
O4 . P2 . 1.523(2) yes
O5 . P2 . 1.522(2) yes
O5 . Ti2 . 2.031(2) yes
O6 . P3 . 1.526(2) yes
O6 . Ti1 . 2.010(2) yes
O7 . P3 . 1.528(2) yes
O7 . Ti2 . 2.032(2) yes
O8 . Ti1 . 1.795(3) yes
C100 . C100 2_656 1.453(18) yes
C100 . C101 . 1.406(12) yes
C100 . H1001 . 0.987 no
C100 . H1002 . 0.990 no
C101 . C102 . 1.411(13) yes
C101 . H1011 . 0.982 no
C101 . H1012 . 0.981 no
C102 . H1023 . 0.975 no
C102 . H1022 . 0.969 no
C102 . H1021 . 0.968 no
P1 . C281 6_655 1.877(6) yes
P1 . Ti2 6_655 3.1766(13) yes
P1 . Ti2 . 3.1766(13) yes
P1 . C281 . 1.877(6) yes
P1 . C280 6_655 1.805(5) yes
P1 . Ti2 6_655 3.1766(13) yes
P1 . Ti2 . 3.1766(13) yes
P1 . C280 . 1.805(5) yes
P2 . Ti1 6_655 3.2480(10) yes
P2 . Ti2 . 3.1850(9) yes
P3 . Ti2 . 3.1888(11) yes
Ti1 . Ti2 6_655 3.0466(9) yes
Ti1 . Ti1 6_655 2.9470(12) yes
Ti1 . Ti2 . 3.0080(8) yes
Ti2 . Ti2 6_655 2.9114(12) yes
C280 . C331 . 1.545(5) yes
C280 . C291 . 1.528(5) yes
C280 . H2802 . 0.994 no
C281 . C330 . 1.545(6) yes
C281 . C290 . 1.524(6) yes
C281 . H2811 . 0.987 no
C330 . C321 . 1.537(6) yes
C330 . H3302 . 0.954 no
C330 . H3301 . 0.946 no
C331 . C320 . 1.534(5) yes
C331 . H3313 . 0.953 no
C331 . H3312 . 0.955 no
C320 . C311 . 1.494(6) yes
C320 . H3201 . 0.966 no
C320 . H3202 . 0.977 no
C321 . C310 . 1.493(6) yes
C321 . H3211 . 0.974 no
C321 . H3212 . 0.960 no
C310 . C301 . 1.500(6) yes
C310 . H3101 . 0.976 no
C310 . H3102 . 0.982 no
C311 . C300 . 1.506(6) yes
C311 . H3111 . 0.971 no
C311 . H3112 . 0.983 no
C300 . C291 . 1.546(6) yes
C300 . H3002 . 0.968 no
C300 . H3003 . 0.970 no
C301 . C290 . 1.535(6) yes
C301 . H3011 . 0.962 no
C301 . H3012 . 0.966 no
C290 . H2901 . 0.960 no
C290 . H2902 . 0.970 no
C291 . H2911 . 0.981 no
C291 . H2912 . 0.967 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag

C2 . C1 . C6 . 118.4(4) yes
C2 . C1 . P2 . 115.4(3) yes
C6 . C1 . P2 . 117.7(3) yes
C2 . C1 . H11 . 100.5 no
C6 . C1 . H11 . 99.4 no
P2 . C1 . H11 . 99.4 no
C1 . C2 . C3 . 115.2(4) yes
C1 . C2 . H21 . 112.4 no
C3 . C2 . H21 . 111.3 no
C1 . C2 . H22 . 103.6 no
C3 . C2 . H22 . 104.7 no
H21 . C2 . H22 . 108.9 no
C2 . C3 . C4 . 118.3(4) yes
C2 . C3 . H31 . 108.6 no
C4 . C3 . H31 . 108.4 no
C2 . C3 . H32 . 105.1 no
C4 . C3 . H32 . 105.8 no
H31 . C3 . H32 . 110.5 no
C3 . C4 . C5 . 115.1(5) yes
C3 . C4 . H41 . 110.2 no
C5 . C4 . H41 . 109.5 no
C3 . C4 . H42 . 106.1 no
C5 . C4 . H42 . 106.6 no
H41 . C4 . H42 . 109.0 no
C4 . C5 . C6 . 116.7(4) yes
C4 . C5 . H51 . 104.0 no
C6 . C5 . H51 . 106.0 no
C4 . C5 . H52 . 109.6 no
C6 . C5 . H52 . 108.7 no
H51 . C5 . H52 . 111.7 no
C5 . C6 . C1 . 116.6(4) yes
C5 . C6 . H61 . 106.3 no
C1 . C6 . H61 . 105.9 no
C5 . C6 . H62 . 110.2 no
C1 . C6 . H62 . 108.9 no
H61 . C6 . H62 . 108.6 no
C8 . C7 . C12 . 111.4(3) yes
C8 . C7 . P2 . 115.3(3) yes
C12 . C7 . P2 . 113.7(3) yes
C8 . C7 . H71 . 105.4 no
C12 . C7 . H71 . 104.4 no
P2 . C7 . H71 . 105.4 no
C7 . C8 . C9 . 110.9(3) yes
C7 . C8 . H81 . 107.1 no
C9 . C8 . H81 . 107.6 no
C7 . C8 . H82 . 109.4 no
C9 . C8 . H82 . 110.8 no
H81 . C8 . H82 . 111.1 no
C8 . C9 . C10 . 111.5(4) yes
C8 . C9 . H91 . 108.5 no
C10 . C9 . H91 . 110.2 no
C8 . C9 . H92 . 109.2 no
C10 . C9 . H92 . 108.6 no
H91 . C9 . H92 . 108.7 no
C9 . C10 . C11 . 111.5(3) yes
C9 . C10 . H101 . 109.2 no
C11 . C10 . H101 . 109.7 no
C9 . C10 . H102 . 107.5 no
C11 . C10 . H102 . 107.6 no
H101 . C10 . H102 . 111.2 no
C10 . C11 . C12 . 112.2(4) yes
C10 . C11 . H111 . 109.1 no
C12 . C11 . H111 . 109.4 no
C10 . C11 . H112 . 107.5 no
C12 . C11 . H112 . 109.2 no
H111 . C11 . H112 . 109.4 no
C11 . C12 . C7 . 111.6(3) yes
C11 . C12 . H121 . 109.5 no
C7 . C12 . H121 . 109.0 no
C11 . C12 . H122 . 108.9 no
C7 . C12 . H122 . 108.5 no
H121 . C12 . H122 . 109.4 no
C14 . C13 . C18 . 110.7(3) yes
C14 . C13 . P3 . 112.7(2) yes
C18 . C13 . P3 . 110.3(3) yes
C14 . C13 . H131 . 111.0 no
C18 . C13 . H131 . 103.4 no
P3 . C13 . H131 . 108.4 no
C13 . C14 . C15 . 112.6(3) yes
C13 . C14 . H141 . 108.5 no
C15 . C14 . H141 . 108.0 no
C13 . C14 . H142 . 109.2 no
C15 . C14 . H142 . 109.3 no
H141 . C14 . H142 . 109.2 no
C14 . C15 . C16 . 110.4(4) yes
C14 . C15 . H151 . 110.2 no
C16 . C15 . H151 . 109.5 no
C14 . C15 . H152 . 109.4 no
C16 . C15 . H152 . 108.5 no
H151 . C15 . H152 . 108.8 no
C15 . C16 . C17 . 110.6(4) yes
C15 . C16 . H161 . 109.3 no
C17 . C16 . H161 . 109.6 no
C15 . C16 . H162 . 108.9 no
C17 . C16 . H162 . 108.0 no
H161 . C16 . H162 . 110.5 no
C16 . C17 . C18 . 110.7(3) yes
C16 . C17 . H171 . 112.8 no
C18 . C17 . H171 . 109.1 no
C16 . C17 . H172 . 106.3 no
C18 . C17 . H172 . 107.9 no
H171 . C17 . H172 . 109.9 no
C17 . C18 . C13 . 112.4(3) yes
C17 . C18 . H181 . 109.4 no
C13 . C18 . H181 . 108.9 no
C17 . C18 . H182 . 108.8 no
C13 . C18 . H182 . 108.0 no
H181 . C18 . H182 . 109.3 no
C20 . C19 . C24 . 110.6(3) yes
C20 . C19 . P3 . 110.7(3) yes
C24 . C19 . P3 . 112.2(2) yes
C20 . C19 . H191 . 105.8 no
C24 . C19 . H191 . 109.2 no
P3 . C19 . H191 . 108.1 no
C19 . C20 . C21 . 111.4(4) yes
C19 . C20 . H201 . 108.8 no
C21 . C20 . H201 . 110.3 no
C19 . C20 . H202 . 108.7 no
C21 . C20 . H202 . 107.0 no
H201 . C20 . H202 . 110.7 no
C20 . C21 . C22 . 111.3(4) yes
C20 . C21 . H211 . 107.8 no
C22 . C21 . H211 . 108.2 no
C20 . C21 . H212 . 109.1 no
C22 . C21 . H212 . 109.3 no
H211 . C21 . H212 . 111.1 no
C21 . C22 . C23 . 111.3(4) yes
C21 . C22 . H221 . 108.9 no
C23 . C22 . H221 . 106.6 no
C21 . C22 . H222 . 110.0 no
C23 . C22 . H222 . 108.3 no
H221 . C22 . H222 . 111.7 no
C22 . C23 . C24 . 111.5(4) yes
C22 . C23 . H231 . 108.2 no
C24 . C23 . H231 . 108.6 no
C22 . C23 . H232 . 109.8 no
C24 . C23 . H232 . 108.8 no
H231 . C23 . H232 . 110.0 no
C19 . C24 . C23 . 111.9(3) yes
C19 . C24 . H241 . 107.6 no
C23 . C24 . H241 . 109.2 no
C19 . C24 . H242 . 110.0 no
C23 . C24 . H242 . 108.8 no
H241 . C24 . H242 . 109.3 no
C26 . C25 . C27 . 114.3(4) yes
C26 . C25 . O8 . 109.9(3) yes
C27 . C25 . O8 . 110.0(3) yes
C26 . C25 . H251 . 105.7 no
C27 . C25 . H251 . 109.2 no
O8 . C25 . H251 . 107.5 no
C25 . C26 . H261 . 110.8 no
C25 . C26 . H262 . 107.1 no
H261 . C26 . H262 . 110.3 no
C25 . C26 . H263 . 110.3 no
H261 . C26 . H263 . 108.7 no
H262 . C26 . H263 . 109.6 no
C25 . C27 . H273 . 111.6 no
C25 . C27 . H272 . 111.0 no
H273 . C27 . H272 . 107.3 no
C25 . C27 . H271 . 109.0 no
H273 . C27 . H271 . 108.9 no
H272 . C27 . H271 . 108.9 no
Ti1 6_655 O1 . Ti1 . 98.76(9) yes
Ti1 6_655 O1 . Ti2 . 98.84(10) yes
Ti1 . O1 . Ti2 . 98.17(9) yes
Ti1 6_655 O2 . Ti2 6_655 97.87(9) yes
Ti1 6_655 O2 . Ti2 . 98.88(10) yes
Ti2 6_655 O2 . Ti2 . 97.08(9) yes
P1 . O3 . Ti2 . 126.93(14) yes
Ti1 6_655 O4 . P2 . 130.89(14) yes
P2 . O5 . Ti2 . 126.73(13) yes
P3 . O6 . Ti1 . 130.88(14) yes
P3 . O7 . Ti2 . 126.65(13) yes
C25 . O8 . Ti1 . 144.9(2) yes
C100 2_656 C100 . C101 . 131.7(12) yes
C100 2_656 C100 . H1001 . 101.9 no
C101 . C100 . H1001 . 100.8 no
C100 2_656 C100 . H1002 . 108.1 no
C101 . C100 . H1002 . 105.3 no
H1001 . C100 . H1002 . 106.7 no
C100 . C101 . C102 . 130.7(10) yes
C100 . C101 . H1011 . 105.4 no
C102 . C101 . H1011 . 106.0 no
C100 . C101 . H1012 . 102.3 no
C102 . C101 . H1012 . 102.6 no
H1011 . C101 . H1012 . 108.3 no
C101 . C102 . H1023 . 110.0 no
C101 . C102 . H1022 . 108.6 no
H1023 . C102 . H1022 . 109.9 no
C101 . C102 . H1021 . 108.9 no
H1023 . C102 . H1021 . 109.9 no
H1022 . C102 . H1021 . 109.4 no
C281 6_655 P1 . O3 . 111.0(2) yes
C281 6_655 P1 . O3 6_655 94.5(2) yes
O3 . P1 . O3 6_655 115.52(19) yes
C281 6_655 P1 . Ti2 6_655 105.1(2) yes
O3 . P1 . Ti2 6_655 84.98(10) yes
C281 6_655 P1 . Ti2 . 117.9(2) yes
O3 6_655 P1 . Ti2 . 84.98(10) yes
Ti2 6_655 P1 . Ti2 . 54.55(3) yes
C281 6_655 P1 . C281 . 131.6(4) yes
O3 . P1 . C281 . 94.5(2) yes
O3 6_655 P1 . C281 . 111.0(2) yes
Ti2 6_655 P1 . C281 . 117.9(2) yes
Ti2 . P1 . C281 . 105.1(2) yes
C280 6_655 P1 . O3 . 106.68(19) yes
C280 6_655 P1 . O3 6_655 116.9(2) yes
O3 . P1 . O3 6_655 115.52(19) yes
C280 6_655 P1 . Ti2 6_655 129.65(19) yes
O3 . P1 . Ti2 6_655 84.98(10) yes
C280 6_655 P1 . Ti2 . 126.40(18) yes
O3 6_655 P1 . Ti2 . 84.98(10) yes
Ti2 6_655 P1 . Ti2 . 54.55(3) yes
C280 6_655 P1 . C280 . 92.3(4) yes
O3 . P1 . C280 . 116.9(2) yes
O3 6_655 P1 . C280 . 106.68(19) yes
Ti2 6_655 P1 . C280 . 126.40(18) yes
Ti2 . P1 . C280 . 129.65(19) yes
C1 . P2 . C7 . 108.5(2) yes
C1 . P2 . O4 . 108.58(19) yes
C7 . P2 . O4 . 108.31(15) yes
C1 . P2 . O5 . 109.59(17) yes
C7 . P2 . O5 . 106.28(15) yes
O4 . P2 . O5 . 115.35(12) yes
C1 . P2 . Ti1 6_655 125.47(17) yes
C7 . P2 . Ti1 6_655 115.77(11) yes
O5 . P2 . Ti1 6_655 87.26(9) yes
C1 . P2 . Ti2 . 125.70(15) yes
C7 . P2 . Ti2 . 116.67(11) yes
O4 . P2 . Ti2 . 84.71(8) yes
Ti1 6_655 P2 . Ti2 . 56.52(2) yes
C19 . P3 . C13 . 109.08(17) yes
C19 . P3 . O7 . 108.64(17) yes
C13 . P3 . O7 . 108.87(14) yes
C19 . P3 . O6 . 106.79(15) yes
C13 . P3 . O6 . 108.85(15) yes
O7 . P3 . O6 . 114.48(14) yes
C19 . P3 . Ti2 . 122.53(14) yes
C13 . P3 . Ti2 . 120.55(11) yes
O6 . P3 . Ti2 . 83.79(10) yes
Ti2 6_655 Ti1 . Ti1 6_655 60.220(18) yes
Ti2 6_655 Ti1 . O2 6_655 39.30(6) yes
Ti1 6_655 Ti1 . O2 6_655 84.48(6) yes
Ti2 6_655 Ti1 . O4 6_655 81.32(7) yes
Ti1 6_655 Ti1 . O4 6_655 129.85(7) yes
O2 6_655 Ti1 . O4 6_655 84.46(9) yes
Ti2 6_655 Ti1 . O6 . 126.32(7) yes
Ti1 6_655 Ti1 . O6 . 131.19(7) yes
O2 6_655 Ti1 . O6 . 87.03(10) yes
O4 6_655 Ti1 . O6 . 96.79(10) yes
Ti2 6_655 Ti1 . O1 6_655 41.76(6) yes
Ti1 6_655 Ti1 . O1 6_655 40.22(6) yes
O2 6_655 Ti1 . O1 6_655 80.59(9) yes
O4 6_655 Ti1 . O1 6_655 89.69(9) yes
O6 . Ti1 . O1 6_655 165.42(9) yes
Ti2 6_655 Ti1 . O1 . 82.77(7) yes
Ti1 6_655 Ti1 . O1 . 41.02(7) yes
O2 6_655 Ti1 . O1 . 81.32(8) yes
O4 6_655 Ti1 . O1 . 163.81(10) yes
O6 . Ti1 . O1 . 90.18(9) yes
Ti2 6_655 Ti1 . O8 . 139.06(9) yes
Ti1 6_655 Ti1 . O8 . 97.33(9) yes
O2 6_655 Ti1 . O8 . 175.92(10) yes
O4 6_655 Ti1 . O8 . 91.58(11) yes
O6 . Ti1 . O8 . 94.47(11) yes
Ti2 6_655 Ti1 . P2 6_655 60.69(2) yes
Ti1 6_655 Ti1 . P2 6_655 111.69(3) yes
O2 6_655 Ti1 . P2 6_655 70.31(6) yes
O4 6_655 Ti1 . P2 6_655 20.76(7) yes
O6 . Ti1 . P2 6_655 110.23(7) yes
Ti2 6_655 Ti1 . Ti2 . 57.48(2) yes
Ti1 6_655 Ti1 . Ti2 . 61.532(18) yes
O2 6_655 Ti1 . Ti2 . 39.51(5) yes
O4 6_655 Ti1 . Ti2 . 123.96(8) yes
O6 . Ti1 . Ti2 . 82.20(7) yes
O1 6_655 Ti1 . O1 . 80.41(9) yes
O1 6_655 Ti1 . O8 . 98.41(11) yes
O1 . Ti1 . O8 . 102.46(11) yes
O1 6_655 Ti1 . P2 6_655 72.81(6) yes
O1 . Ti1 . P2 6_655 143.46(7) yes
O8 . Ti1 . P2 6_655 105.61(8) yes
O1 6_655 Ti1 . Ti2 . 83.34(6) yes
O1 . Ti1 . Ti2 . 42.51(7) yes
O8 . Ti1 . Ti2 . 144.46(9) yes
P2 6_655 Ti1 . Ti2 . 108.73(3) yes
Ti1 6_655 Ti2 . Ti1 . 58.25(3) yes
Ti1 6_655 Ti2 . Ti2 6_655 60.594(18) yes
Ti1 . Ti2 . Ti2 6_655 61.927(17) yes
Ti1 6_655 Ti2 . O1 . 39.40(6) yes
Ti1 . Ti2 . O1 . 39.32(6) yes
Ti2 6_655 Ti2 . O1 . 84.34(6) yes
Ti1 6_655 Ti2 . O7 . 128.78(7) yes
Ti1 . Ti2 . O7 . 85.18(6) yes
Ti2 6_655 Ti2 . O7 . 134.00(6) yes
O1 . Ti2 . O7 . 89.46(9) yes
Ti1 6_655 Ti2 . O5 . 85.30(7) yes
Ti1 . Ti2 . O5 . 130.30(7) yes
Ti2 6_655 Ti2 . O5 . 130.19(8) yes
O1 . Ti2 . O5 . 91.00(9) yes
O7 . Ti2 . O5 . 95.35(9) yes
Ti1 6_655 Ti2 . O3 . 134.44(8) yes
Ti1 . Ti2 . O3 . 131.99(6) yes
Ti2 6_655 Ti2 . O3 . 85.08(6) yes
O1 . Ti2 . O3 . 169.21(9) yes
O7 . Ti2 . O3 . 96.39(10) yes
Ti1 6_655 Ti2 . O2 . 41.82(7) yes
Ti1 . Ti2 . O2 . 84.56(6) yes
Ti2 6_655 Ti2 . O2 . 41.19(6) yes
O1 . Ti2 . O2 . 80.75(9) yes
O7 . Ti2 . O2 . 169.34(9) yes
Ti1 6_655 Ti2 . O2 6_655 83.82(7) yes
Ti1 . Ti2 . O2 6_655 42.62(7) yes
Ti2 6_655 Ti2 . O2 6_655 41.73(7) yes
O1 . Ti2 . O2 6_655 81.23(9) yes
O7 . Ti2 . O2 6_655 92.27(9) yes
Ti1 6_655 Ti2 . P1 . 114.78(2) yes
Ti1 . Ti2 . P1 . 115.90(2) yes
Ti2 6_655 Ti2 . P1 . 62.725(15) yes
O1 . Ti2 . P1 . 147.06(6) yes
O7 . Ti2 . P1 . 113.09(7) yes
Ti1 6_655 Ti2 . P2 . 62.78(2) yes
Ti1 . Ti2 . P2 . 111.80(3) yes
Ti2 6_655 Ti2 . P2 . 113.01(3) yes
O1 . Ti2 . P2 . 73.39(6) yes
O7 . Ti2 . P2 . 108.57(6) yes
Ti1 6_655 Ti2 . P3 . 111.01(3) yes
Ti1 . Ti2 . P3 . 62.58(2) yes
Ti2 6_655 Ti2 . P3 . 115.72(3) yes
O1 . Ti2 . P3 . 72.39(7) yes
O7 . Ti2 . P3 . 22.60(6) yes
O5 . Ti2 . O3 . 97.45(9) yes
O5 . Ti2 . O2 . 89.08(9) yes
O3 . Ti2 . O2 . 92.63(10) yes
O5 . Ti2 . O2 6_655 169.07(10) yes
O3 . Ti2 . O2 6_655 89.46(9) yes
O2 . Ti2 . O2 6_655 82.12(10) yes
O5 . Ti2 . P1 . 109.43(8) yes
O3 . Ti2 . P1 . 22.48(7) yes
O2 . Ti2 . P1 . 74.25(7) yes
O2 6_655 Ti2 . P1 . 74.47(7) yes
O5 . Ti2 . P2 . 22.53(7) yes
O3 . Ti2 . P2 . 112.94(7) yes
O2 . Ti2 . P2 . 72.78(6) yes
O2 6_655 Ti2 . P2 . 146.60(7) yes
P1 . Ti2 . P2 . 117.64(3) yes
O5 . Ti2 . P3 . 109.73(8) yes
O3 . Ti2 . P3 . 110.62(7) yes
O2 . Ti2 . P3 . 147.05(7) yes
O2 6_655 Ti2 . P3 . 75.34(7) yes
P1 . Ti2 . P3 . 120.81(2) yes
P2 . Ti2 . P3 . 115.65(3) yes
P1 . C280 . C331 . 107.5(3) yes
P1 . C280 . C291 . 108.8(3) yes
C331 . C280 . C291 . 112.07(7) yes
P1 . C280 . H2802 . 115.6 no
C331 . C280 . H2802 . 100.9 no
C291 . C280 . H2802 . 111.8 no
P1 . C281 . C330 . 113.5(4) yes
P1 . C281 . C290 . 111.7(4) yes
C330 . C281 . C290 . 112.09(7) yes
P1 . C281 . H2811 . 111.6 no
C330 . C281 . H2811 . 95.4 no
C290 . C281 . H2811 . 111.7 no
C281 . C330 . C321 . 110.20(7) yes
C281 . C330 . H3302 . 120.7 no
C321 . C330 . H3302 . 118.8 no
C281 . C330 . H3301 . 94.8 no
C321 . C330 . H3301 . 98.8 no
H3302 . C330 . H3301 . 107.9 no
C280 . C331 . C320 . 110.18(7) yes
C280 . C331 . H3313 . 96.3 no
C320 . C331 . H3313 . 97.8 no
C280 . C331 . H3312 . 119.6 no
C320 . C331 . H3312 . 118.3 no
H3313 . C331 . H3312 . 109.8 no
C331 . C320 . C311 . 110.77(7) yes
C331 . C320 . H3201 . 114.8 no
C311 . C320 . H3201 . 103.1 no
C331 . C320 . H3202 . 97.4 no
C311 . C320 . H3202 . 121.9 no
H3201 . C320 . H3202 . 109.4 no
C330 . C321 . C310 . 110.80(7) yes
C330 . C321 . H3211 . 94.6 no
C310 . C321 . H3211 . 124.4 no
C330 . C321 . H3212 . 115.0 no
C310 . C321 . H3212 . 102.3 no
H3211 . C321 . H3212 . 110.4 no
C321 . C310 . C301 . 113.13(7) yes
C321 . C310 . H3101 . 98.5 no
C301 . C310 . H3101 . 107.6 no
C321 . C310 . H3102 . 122.2 no
C301 . C310 . H3102 . 105.5 no
H3101 . C310 . H3102 . 109.1 no
C320 . C311 . C300 . 113.15(7) yes
C320 . C311 . H3111 . 98.7 no
C300 . C311 . H3111 . 110.3 no
C320 . C311 . H3112 . 118.6 no
C300 . C311 . H3112 . 105.2 no
H3111 . C311 . H3112 . 110.9 no
C311 . C300 . C291 . 110.81(7) yes
C311 . C300 . H3002 . 112.8 no
C291 . C300 . H3002 . 100.1 no
C311 . C300 . H3003 . 108.4 no
C291 . C300 . H3003 . 115.2 no
H3002 . C300 . H3003 . 109.4 no
C310 . C301 . C290 . 110.77(7) yes
C310 . C301 . H3011 . 108.7 no
C290 . C301 . H3011 . 94.8 no
C310 . C301 . H3012 . 113.0 no
C290 . C301 . H3012 . 118.3 no
H3011 . C301 . H3012 . 109.6 no
C301 . C290 . C281 . 110.15(7) yes
C301 . C290 . H2901 . 113.7 no
C281 . C290 . H2901 . 109.9 no
C301 . C290 . H2902 . 100.0 no
C281 . C290 . H2902 . 113.6 no
H2901 . C290 . H2902 . 109.2 no
C300 . C291 . C280 . 110.18(7) yes
C300 . C291 . H2911 . 100.8 no
C280 . C291 . H2911 . 112.5 no
C300 . C291 . H2912 . 112.4 no
C280 . C291 . H2912 . 111.0 no
H2911 . C291 . H2912 . 109.6 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C11 . H111 . O3 2_665 167.79(12) 0.970 2.559 3.514(9) yes
C23 . H232 . C310 7_454 158.1(2) 0.963 2.556 3.468(9) yes



# start Validation Reply Form

_vrf_PLAT026_8                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low 28%
RESPONSE: On inspection of the dataset, reflections were filtered
to remove weak reflections. The data was filtered so that
[Sin theta/lambda]**2 < 0.3972 (theta < 25.7 deg)
;

_vrf_DIFF020_8                   
;
PROBLEM: diffrn_standards_interval_count and 
_diffrn_standards_interval_time are missing. Number of measurements
between standards or time (min) between standards.
RESPONSE: N/A, _diffrn_measurement_device_type 'Fluid Film Devices'
;

_vrf_DIFF022_8                   
;
PROBLEM: diffrn_standards_interval_count and 
_diffrn_standards_interval_time are missing. Number of measurements
between standards or time (min) between standards.
RESPONSE: N/A, _diffrn_measurement_device_type 'Fluid Film Devices'
;
_vrf_PLAT411_8                   
;
PROBLEM: d Short Inter H...H Contact H232 ..H3102 1.88 
RESPONSE: The short contact is to the minor part of a disordered 
component
;
# end Validation Reply Form
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1902115'
loop_
_audit_author_name
_audit_author_address
'Seb Pike'
;university of cambridge
United Kingdom
;
_audit_update_record             
;
2019-03-09 deposited with the CCDC.	2019-06-06 downloaded from the CCDC.
;
_audit_creation_date             2018-03-03
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'SP_B2_0021 in P2(1)/c'
_chemical_name_systematic        '[TiO(OiPr)(Ph2PO2)]4'
_chemical_melting_point          ?
_refine_special_details          
;
One of the isopropyl groups displays disorder and was modelled over 
two positions and restrained to maintain sensible geometries
;

_cell_length_a                   12.5978(2)
_cell_length_b                   16.2766(3)
_cell_length_c                   33.9865(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.2246(8)
_cell_angle_gamma                90
_cell_volume                     6913.58(23)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2191 1.8069 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C67 H77 O16 P4 Ti4 
# Dc =      1.40 Fooo =   3016.00 Mu =     52.10 M =   1453.83
# Found Formula = C67 H76 O16 P4 Ti4 
# Dc =      1.40 FOOO =   3016.00 Mu =     52.10 M =   1452.82

_chemical_formula_sum            'C67 H76 O16 P4 Ti4'
_chemical_formula_moiety         'C67 H76 O16 P4 Ti4'
_chemical_compound_source        'Uni Cam, Chem dept, lab 301'
_chemical_formula_weight         1452.82


_cell_measurement_reflns_used    51530
_cell_measurement_theta_min      2
_cell_measurement_theta_max      67
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_max          0.24

_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3016
_exptl_absorpt_coefficient_mu    5.210

# Sheldrick geometric approximatio 1.00 1.00 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            50079
_reflns_number_total             12148
_diffrn_reflns_av_R_equivalents  0.066
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 12148 
# Theoretical number of reflections is about 24434 


_diffrn_reflns_theta_min         2.621
_diffrn_reflns_theta_max         66.604
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        66.604
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              40

_oxford_diffrn_Wilson_B_factor   1.65
_oxford_diffrn_Wilson_scale      309.86

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.80
_refine_diff_density_max         1.10


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         12093
_refine_ls_number_restraints     216
_refine_ls_number_parameters     876
_oxford_refine_ls_R_factor_ref   0.0603
_refine_ls_wR_factor_ref         0.1117
_refine_ls_goodness_of_fit_ref   0.9093
_refine_ls_shift/su_max          0.0070057
_refine_ls_shift/su_mean         0.0001916


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12093
_refine_ls_R_factor_all          0.0603
_refine_ls_wR_factor_all         0.1117

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8982
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_gt          0.0931

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 7.41P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.3165(3) 0.4167(2) 0.47440(10) 0.0332 1.0000 Uani . . . . . .
C2 C 0.3273(3) 0.4865(2) 0.49798(11) 0.0380 1.0000 Uani . . . . . .
C3 C 0.3840(3) 0.5540(2) 0.48736(14) 0.0505 1.0000 Uani . . . . . .
C4 C 0.4299(3) 0.5529(3) 0.45282(15) 0.0552 1.0000 Uani . . . . . .
C5 C 0.4208(4) 0.4847(3) 0.42894(15) 0.0662 1.0000 Uani . . . . . .
C6 C 0.3641(4) 0.4154(3) 0.43949(12) 0.0498 1.0000 Uani . . . . . .
C7 C 0.1510(3) 0.2982(2) 0.44683(9) 0.0334 1.0000 Uani . . . . . .
C8 C 0.0811(4) 0.3562(3) 0.42786(13) 0.0649 1.0000 Uani . . . . . .
C9 C 0.0046(4) 0.3334(4) 0.39746(14) 0.0797 1.0000 Uani . . . . . .
C10 C -0.0050(4) 0.2539(4) 0.38601(13) 0.0699 1.0000 Uani . . . . . .
C11 C 0.0641(4) 0.1952(3) 0.40399(13) 0.0595 1.0000 Uani . . . . . .
C12 C 0.1424(3) 0.2172(2) 0.43456(11) 0.0418 1.0000 Uani . . . . . .
C13 C 0.3008(3) 0.1901(2) 0.74805(9) 0.0295 1.0000 Uani . . . . . .
C14 C 0.3070(3) 0.2669(2) 0.76625(11) 0.0398 1.0000 Uani . . . . . .
C15 C 0.2598(4) 0.2798(3) 0.80043(13) 0.0543 1.0000 Uani . . . . . .
C16 C 0.2078(4) 0.2154(3) 0.81710(12) 0.0562 1.0000 Uani . . . . . .
C17 C 0.2009(4) 0.1390(3) 0.79894(12) 0.0526 1.0000 Uani . . . . . .
C18 C 0.2455(3) 0.1259(2) 0.76433(11) 0.0406 1.0000 Uani . . . . . .
C19 C 0.4769(3) 0.10792(19) 0.71506(9) 0.0282 1.0000 Uani . . . . . .
C20 C 0.5571(3) 0.1116(3) 0.69069(13) 0.0537 1.0000 Uani . . . . . .
C21 C 0.6472(4) 0.0626(3) 0.69806(15) 0.0611 1.0000 Uani . . . . . .
C22 C 0.6579(3) 0.0084(2) 0.72956(11) 0.0440 1.0000 Uani . . . . . .
C23 C 0.5787(4) 0.0030(3) 0.75311(13) 0.0543 1.0000 Uani . . . . . .
C24 C 0.4885(3) 0.0521(3) 0.74622(12) 0.0482 1.0000 Uani . . . . . .
C25 C 0.3138(3) 0.56980(18) 0.61947(9) 0.0309 1.0000 Uani . . . . . .
C26 C 0.4013(3) 0.6070(2) 0.64082(13) 0.0466 1.0000 Uani . . . . . .
C27 C 0.4367(4) 0.6832(3) 0.62901(15) 0.0580 1.0000 Uani . . . . . .
C28 C 0.3826(4) 0.7221(2) 0.59603(14) 0.0588 1.0000 Uani . . . . . .
C29 C 0.2962(4) 0.6853(2) 0.57490(13) 0.0546 1.0000 Uani . . . . . .
C30 C 0.2609(3) 0.6094(2) 0.58642(11) 0.0400 1.0000 Uani . . . . . .
C31 C 0.1825(3) 0.48760(19) 0.67267(9) 0.0284 1.0000 Uani . . . . . .
C32 C 0.1564(3) 0.5645(2) 0.68579(10) 0.0364 1.0000 Uani . . . . . .
C33 C 0.0861(3) 0.5724(2) 0.71402(12) 0.0463 1.0000 Uani . . . . . .
C34 C 0.0422(3) 0.5035(3) 0.72897(12) 0.0515 1.0000 Uani . . . . . .
C35 C 0.0709(4) 0.4263(3) 0.71722(14) 0.0574 1.0000 Uani . . . . . .
C36 C 0.1407(4) 0.4177(2) 0.68888(12) 0.0477 1.0000 Uani . . . . . .
C37 C 0.2084(3) -0.03147(19) 0.52767(9) 0.0292 1.0000 Uani . . . . . .
C38 C 0.1725(4) -0.0031(2) 0.48993(12) 0.0479 1.0000 Uani . . . . . .
C39 C 0.0910(4) -0.0457(3) 0.46656(13) 0.0614 1.0000 Uani . . . . . .
C40 C 0.0490(3) -0.1164(3) 0.48001(14) 0.0555 1.0000 Uani . . . . . .
C41 C 0.0852(3) -0.1448(3) 0.51734(14) 0.0534 1.0000 Uani . . . . . .
C42 C 0.1635(3) -0.1027(2) 0.54156(11) 0.0404 1.0000 Uani . . . . . .
C43 C 0.4183(3) -0.03880(17) 0.57619(9) 0.0267 1.0000 Uani . . . . . .
C44 C 0.4752(3) -0.07408(19) 0.54783(9) 0.0305 1.0000 Uani . . . . . .
C45 C 0.5669(3) -0.1198(2) 0.55945(11) 0.0371 1.0000 Uani . . . . . .
C46 C 0.6015(3) -0.1293(2) 0.59934(12) 0.0436 1.0000 Uani . . . . . .
C47 C 0.5462(3) -0.0937(3) 0.62748(11) 0.0477 1.0000 Uani . . . . . .
C48 C 0.4546(3) -0.0478(2) 0.61620(10) 0.0389 1.0000 Uani . . . . . .
C49 C 0.6186(3) 0.2026(2) 0.56237(11) 0.0401 1.0000 Uani . . . . . .
C50 C 0.6815(3) 0.2168(2) 0.52801(14) 0.0505 1.0000 Uani . . . . . .
C51 C 0.6340(4) 0.1176(3) 0.57911(16) 0.0660 1.0000 Uani . . . . . .
C58 C -0.0615(4) 0.3604(5) 0.56681(17) 0.0867 1.0000 Uani . . . . . .
C59 C -0.0959(6) 0.4091(5) 0.5965(2) 0.1099 1.0000 Uani . . . . . .
C60 C -0.0809(4) 0.3831(4) 0.52447(16) 0.0777 1.0000 Uani . . . . . .
C61 C 0.0753(5) 0.8845(3) 0.69643(16) 0.0730 1.0000 Uani . . . . . .
C62 C 0.0991(5) 0.8127(3) 0.71655(14) 0.0674 1.0000 Uani . . . . . .
C63 C 0.2031(5) 0.7853(3) 0.72401(15) 0.0713 1.0000 Uani . . . . . .
C64 C 0.2851(5) 0.8299(4) 0.71179(16) 0.0813 1.0000 Uani . . . . . .
C65 C 0.2608(6) 0.9033(5) 0.6922(2) 0.0986 1.0000 Uani . . . . . .
C66 C 0.1574(7) 0.9306(4) 0.6844(2) 0.0979 1.0000 Uani . . . . . .
C67 C 0.3978(6) 0.8011(6) 0.7201(2) 0.1158 1.0000 Uani . . . . . .
P1 P 0.24302(6) 0.32948(4) 0.48915(2) 0.0248 1.0000 Uani . . . . . .
P2 P 0.36137(6) 0.17351(4) 0.70331(2) 0.0239 1.0000 Uani . . . . . .
P3 P 0.26596(6) 0.47097(4) 0.63369(2) 0.0237 1.0000 Uani . . . . . .
P4 P 0.30466(6) 0.02638(4) 0.56040(2) 0.0237 1.0000 Uani . . . . . .
O1 O 0.38579(15) 0.18823(11) 0.61163(5) 0.0204 1.0000 Uani . . . . . .
O2 O 0.22735(15) 0.27846(11) 0.63067(5) 0.0201 1.0000 Uani . . . . . .
O3 O 0.35052(15) 0.32427(11) 0.57771(5) 0.0204 1.0000 Uani . . . . . .
O4 O 0.20454(15) 0.20716(11) 0.56471(5) 0.0200 1.0000 Uani . . . . . .
O5 O 0.50875(17) 0.21727(13) 0.55014(6) 0.0296 1.0000 Uani . . . . . .
O6 O 0.08613(16) 0.14303(13) 0.62603(6) 0.0307 1.0000 Uani D . . . . .
O7 O 0.53519(16) 0.31909(13) 0.63830(6) 0.0290 1.0000 Uani D . . . . .
O8 O 0.03742(16) 0.32159(13) 0.57627(6) 0.0295 1.0000 Uani . . . . . .
O9 O 0.31726(17) 0.25713(12) 0.50090(6) 0.0263 1.0000 Uani . . . . . .
O10 O 0.17749(17) 0.35808(12) 0.52133(6) 0.0271 1.0000 Uani . . . . . .
O11 O 0.28058(17) 0.12903(12) 0.67369(6) 0.0258 1.0000 Uani . . . . . .
O12 O 0.39945(17) 0.25627(12) 0.68934(6) 0.0260 1.0000 Uani . . . . . .
O13 O 0.35922(17) 0.41601(12) 0.64968(6) 0.0256 1.0000 Uani . . . . . .
O14 O 0.19553(17) 0.43685(11) 0.59767(6) 0.0257 1.0000 Uani . . . . . .
O15 O 0.34456(18) 0.09847(12) 0.53745(6) 0.0278 1.0000 Uani . . . . . .
O16 O 0.25314(17) 0.04992(12) 0.59713(6) 0.0259 1.0000 Uani . . . . . .
Ti1 Ti 0.37076(4) 0.21585(3) 0.555787(14) 0.0202 1.0000 Uani . . . . . .
Ti2 Ti 0.22156(4) 0.16224(3) 0.617639(14) 0.0192 1.0000 Uani . . . . . .
Ti3 Ti 0.39399(4) 0.29936(3) 0.632225(14) 0.0202 1.0000 Uani . . . . . .
Ti4 Ti 0.17929(4) 0.31936(3) 0.577778(14) 0.0197 1.0000 Uani . . . . . .
C550 C 0.6367(4) 0.3554(4) 0.64822(17) 0.0398 0.536(12) Uani D . P 1 2 .
C551 C 0.6191(5) 0.3322(4) 0.67063(15) 0.0387 0.464(12) Uani D . P 1 1 .
C560 C 0.6272(8) 0.4310(6) 0.6730(4) 0.0664 0.536(12) Uani D . P 1 2 .
C561 C 0.6293(9) 0.4222(6) 0.6802(4) 0.0544 0.464(12) Uani D . P 1 1 .
C570 C 0.7223(6) 0.2955(9) 0.6608(4) 0.0590 0.464(12) Uani D . P 1 1 .
C571 C 0.7138(6) 0.2934(6) 0.6686(4) 0.0558 0.536(12) Uani D . P 1 2 .
C520 C 0.0015(6) 0.1754(5) 0.6448(2) 0.0433 0.284(14) Uani D . P 2 1 .
C521 C -0.0111(3) 0.1580(3) 0.64103(14) 0.0654 0.716(14) Uani D . P 2 2 .
C540 C 0.0067(7) 0.2119(5) 0.6768(3) 0.0751 0.716(14) Uani D . P 2 2 .
C541 C 0.0345(9) 0.1830(10) 0.6888(3) 0.0438 0.284(14) Uani D . P 2 1 .
C530 C -0.0969(7) 0.1246(12) 0.6352(4) 0.0534 0.284(14) Uani D . P 2 1 .
C531 C -0.0642(6) 0.0791(5) 0.6492(3) 0.0722 0.716(14) Uani D . P 2 2 .
H21 H 0.2966 0.4870 0.5220 0.0442 1.0000 Uiso R . . . . .
H31 H 0.3909 0.6014 0.5038 0.0584 1.0000 Uiso R . . . . .
H41 H 0.4676 0.5988 0.4452 0.0639 1.0000 Uiso R . . . . .
H51 H 0.4518 0.4839 0.4055 0.0743 1.0000 Uiso R . . . . .
H61 H 0.3587 0.3684 0.4236 0.0573 1.0000 Uiso R . . . . .
H81 H 0.0886 0.4113 0.4352 0.0774 1.0000 Uiso R . . . . .
H91 H -0.0421 0.3729 0.3848 0.0932 1.0000 Uiso R . . . . .
H101 H -0.0584 0.2391 0.3654 0.0810 1.0000 Uiso R . . . . .
H111 H 0.0577 0.1403 0.3956 0.0755 1.0000 Uiso R . . . . .
H121 H 0.1904 0.1773 0.4469 0.0521 1.0000 Uiso R . . . . .
H141 H 0.3428 0.3099 0.7552 0.0454 1.0000 Uiso R . . . . .
H151 H 0.2621 0.3322 0.8122 0.0585 1.0000 Uiso R . . . . .
H161 H 0.1778 0.2241 0.8406 0.0640 1.0000 Uiso R . . . . .
H171 H 0.1663 0.0959 0.8102 0.0569 1.0000 Uiso R . . . . .
H181 H 0.2406 0.0740 0.7520 0.0453 1.0000 Uiso R . . . . .
H201 H 0.5495 0.1465 0.6687 0.0563 1.0000 Uiso R . . . . .
H211 H 0.7000 0.0648 0.6808 0.0642 1.0000 Uiso R . . . . .
H221 H 0.7209 -0.0238 0.7350 0.0480 1.0000 Uiso R . . . . .
H231 H 0.5853 -0.0335 0.7746 0.0581 1.0000 Uiso R . . . . .
H241 H 0.4355 0.0492 0.7635 0.0516 1.0000 Uiso R . . . . .
H261 H 0.4374 0.5812 0.6636 0.0521 1.0000 Uiso R . . . . .
H271 H 0.4967 0.7081 0.6432 0.0643 1.0000 Uiso R . . . . .
H281 H 0.4058 0.7738 0.5879 0.0644 1.0000 Uiso R . . . . .
H291 H 0.2597 0.7120 0.5526 0.0631 1.0000 Uiso R . . . . .
H301 H 0.2022 0.5835 0.5716 0.0452 1.0000 Uiso R . . . . .
H321 H 0.1858 0.6118 0.6754 0.0396 1.0000 Uiso R . . . . .
H331 H 0.0678 0.6244 0.7226 0.0494 1.0000 Uiso R . . . . .
H341 H -0.0065 0.5096 0.7474 0.0494 1.0000 Uiso R . . . . .
H351 H 0.0424 0.3792 0.7278 0.0603 1.0000 Uiso R . . . . .
H361 H 0.1597 0.3651 0.6807 0.0541 1.0000 Uiso R . . . . .
H381 H 0.2036 0.0444 0.4804 0.0530 1.0000 Uiso R . . . . .
H391 H 0.0660 -0.0260 0.4414 0.0721 1.0000 Uiso R . . . . .
H401 H -0.0051 -0.1450 0.4635 0.0644 1.0000 Uiso R . . . . .
H411 H 0.0563 -0.1937 0.5265 0.0593 1.0000 Uiso R . . . . .
H421 H 0.1887 -0.1229 0.5671 0.0466 1.0000 Uiso R . . . . .
H441 H 0.4507 -0.0671 0.5210 0.0372 1.0000 Uiso R . . . . .
H451 H 0.6050 -0.1434 0.5402 0.0441 1.0000 Uiso R . . . . .
H461 H 0.6620 -0.1617 0.6073 0.0501 1.0000 Uiso R . . . . .
H471 H 0.5707 -0.1002 0.6549 0.0532 1.0000 Uiso R . . . . .
H481 H 0.4171 -0.0228 0.6353 0.0437 1.0000 Uiso R . . . . .
H491 H 0.6427 0.2417 0.5840 0.0466 1.0000 Uiso R . . . . .
H502 H 0.6763 0.2737 0.5207 0.0760 1.0000 Uiso R . . . . .
H501 H 0.7547 0.2022 0.5355 0.0763 1.0000 Uiso R . . . . .
H503 H 0.6513 0.1830 0.5060 0.0760 1.0000 Uiso R . . . . .
H511 H 0.5942 0.1117 0.6013 0.0958 1.0000 Uiso R . . . . .
H513 H 0.7086 0.1076 0.5871 0.0961 1.0000 Uiso R . . . . .
H512 H 0.6072 0.0800 0.5582 0.0961 1.0000 Uiso R . . . . .
H601 H -0.0724 0.3355 0.5080 0.1092 1.0000 Uiso R . . . . .
H603 H -0.0294 0.4243 0.5204 0.1093 1.0000 Uiso R . . . . .
H602 H -0.1518 0.4057 0.5187 0.1090 1.0000 Uiso R . . . . .
H611 H 0.0042 0.9019 0.6905 0.0870 1.0000 Uiso R . . . . .
H621 H 0.0429 0.7808 0.7250 0.0722 1.0000 Uiso R . . . . .
H631 H 0.2175 0.7355 0.7376 0.0763 1.0000 Uiso R . . . . .
H651 H 0.3174 0.9353 0.6846 0.1063 1.0000 Uiso R . . . . .
H661 H 0.1423 0.9795 0.6708 0.1074 1.0000 Uiso R . . . . .
H672 H 0.4345 0.8121 0.6973 0.1741 1.0000 Uiso R . . . . .
H673 H 0.4334 0.8292 0.7430 0.1741 1.0000 Uiso R . . . . .
H671 H 0.3974 0.7428 0.7251 0.1741 1.0000 Uiso R . . . . .
H5501 H 0.6650 0.3711 0.6235 0.0462 0.536(12) Uiso R . P 1 2 .
H5511 H 0.5987 0.3031 0.6939 0.0442 0.464(12) Uiso R . P 1 1 .
H5602 H 0.6954 0.4583 0.6783 0.0810 0.536(12) Uiso R . P 1 2 .
H5603 H 0.6036 0.4151 0.6980 0.0809 0.536(12) Uiso R . P 1 2 .
H5601 H 0.5753 0.4673 0.6590 0.0810 0.536(12) Uiso R . P 1 2 .
H5611 H 0.6791 0.4286 0.7038 0.0689 0.464(12) Uiso R . P 1 1 .
H5612 H 0.5605 0.4435 0.6846 0.0692 0.464(12) Uiso R . P 1 1 .
H5613 H 0.6550 0.4506 0.6584 0.0692 0.464(12) Uiso R . P 1 1 .
H5702 H 0.7771 0.2992 0.6831 0.0691 0.464(12) Uiso R . P 1 1 .
H5703 H 0.7110 0.2387 0.6532 0.0691 0.464(12) Uiso R . P 1 1 .
H5701 H 0.7447 0.3257 0.6389 0.0688 0.464(12) Uiso R . P 1 1 .
H5711 H 0.7812 0.3206 0.6765 0.0700 0.536(12) Uiso R . P 1 2 .
H5713 H 0.6848 0.2725 0.6914 0.0698 0.536(12) Uiso R . P 1 2 .
H5712 H 0.7247 0.2486 0.6510 0.0701 0.536(12) Uiso R . P 1 2 .
H5201 H -0.0182 0.2306 0.6339 0.0509 0.284(14) Uiso R . P 2 1 .
H5211 H -0.0610 0.1866 0.6200 0.0683 0.716(14) Uiso R . P 2 2 .
H5401 H -0.0595 0.2176 0.6882 0.0941 0.716(14) Uiso R . P 2 2 .
H5402 H 0.0599 0.1875 0.6957 0.0944 0.716(14) Uiso R . P 2 2 .
H5403 H 0.0303 0.2648 0.6687 0.0938 0.716(14) Uiso R . P 2 2 .
H5412 H -0.0270 0.1929 0.7023 0.0589 0.284(14) Uiso R . P 2 1 .
H5413 H 0.0688 0.1331 0.6985 0.0590 0.284(14) Uiso R . P 2 1 .
H5411 H 0.0837 0.2287 0.6928 0.0589 0.284(14) Uiso R . P 2 1 .
H5301 H -0.1511 0.1412 0.6514 0.0740 0.284(14) Uiso R . P 2 1 .
H5303 H -0.0747 0.0686 0.6411 0.0741 0.284(14) Uiso R . P 2 1 .
H5302 H -0.1251 0.1288 0.6076 0.0741 0.284(14) Uiso R . P 2 1 .
H5312 H -0.1255 0.0897 0.6630 0.0902 0.716(14) Uiso R . P 2 2 .
H5311 H -0.0119 0.0476 0.6660 0.0902 0.716(14) Uiso R . P 2 2 .
H5313 H -0.0856 0.0494 0.6248 0.0900 0.716(14) Uiso R . P 2 2 .
H591 H -0.0875 0.3791 0.6210 0.1539 1.0000 Uiso R . . . . .
H592 H -0.0519 0.4571 0.5980 0.1542 1.0000 Uiso R . . . . .
H593 H -0.1689 0.4253 0.5896 0.1537 1.0000 Uiso R . . . . .
H581 H -0.1119 0.3141 0.5671 0.1039 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.059688(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.388(5) yes
C1 . C6 . 1.395(5) yes
C1 . P1 . 1.800(3) yes
C2 . C3 . 1.383(5) yes
C2 . H21 . 0.946 no
C3 . C4 . 1.372(7) yes
C3 . H31 . 0.949 no
C4 . C5 . 1.371(8) yes
C4 . H41 . 0.939 no
C5 . C6 . 1.406(7) yes
C5 . H51 . 0.931 no
C6 . H61 . 0.935 no
C7 . C8 . 1.393(6) yes
C7 . C12 . 1.382(5) yes
C7 . P1 . 1.803(3) yes
C8 . C9 . 1.373(7) yes
C8 . H81 . 0.933 no
C9 . C10 . 1.352(9) yes
C9 . H91 . 0.939 no
C10 . C11 . 1.381(8) yes
C10 . H101 . 0.940 no
C11 . C12 . 1.387(6) yes
C11 . H111 . 0.939 no
C12 . H121 . 0.948 no
C13 . C14 . 1.393(5) yes
C13 . C18 . 1.407(5) yes
C13 . P2 . 1.805(3) yes
C14 . C15 . 1.386(5) yes
C14 . H141 . 0.936 no
C15 . C16 . 1.393(7) yes
C15 . H151 . 0.940 no
C16 . C17 . 1.387(7) yes
C16 . H161 . 0.936 no
C17 . C18 . 1.383(5) yes
C17 . H171 . 0.933 no
C18 . H181 . 0.941 no
C19 . C20 . 1.386(5) yes
C19 . C24 . 1.390(5) yes
C19 . P2 . 1.809(3) yes
C20 . C21 . 1.384(6) yes
C20 . H201 . 0.934 no
C21 . C22 . 1.380(6) yes
C21 . H211 . 0.942 no
C22 . C23 . 1.358(6) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.385(6) yes
C23 . H231 . 0.937 no
C24 . H241 . 0.943 no
C25 . C26 . 1.381(6) yes
C25 . C30 . 1.390(5) yes
C25 . P3 . 1.805(3) yes
C26 . C27 . 1.393(6) yes
C26 . H261 . 0.946 no
C27 . C28 . 1.390(7) yes
C27 . H271 . 0.936 no
C28 . C29 . 1.366(7) yes
C28 . H281 . 0.942 no
C29 . C30 . 1.386(5) yes
C29 . H291 . 0.941 no
C30 . H301 . 0.939 no
C31 . C32 . 1.382(5) yes
C31 . C36 . 1.396(5) yes
C31 . P3 . 1.812(3) yes
C32 . C33 . 1.391(5) yes
C32 . H321 . 0.942 no
C33 . C34 . 1.376(6) yes
C33 . H331 . 0.933 no
C34 . C35 . 1.380(6) yes
C34 . H341 . 0.936 no
C35 . C36 . 1.390(6) yes
C35 . H351 . 0.938 no
C36 . H361 . 0.941 no
C37 . C38 . 1.385(5) yes
C37 . C42 . 1.399(5) yes
C37 . P4 . 1.804(3) yes
C38 . C39 . 1.400(6) yes
C38 . H381 . 0.942 no
C39 . C40 . 1.369(7) yes
C39 . H391 . 0.931 no
C40 . C41 . 1.374(7) yes
C40 . H401 . 0.949 no
C41 . C42 . 1.384(6) yes
C41 . H411 . 0.943 no
C42 . H421 . 0.946 no
C43 . C44 . 1.394(4) yes
C43 . C48 . 1.387(5) yes
C43 . P4 . 1.809(3) yes
C44 . C45 . 1.390(5) yes
C44 . H441 . 0.932 no
C45 . C46 . 1.380(5) yes
C45 . H451 . 0.940 no
C46 . C47 . 1.380(6) yes
C46 . H461 . 0.938 no
C47 . C48 . 1.387(5) yes
C47 . H471 . 0.951 no
C48 . H481 . 0.941 no
C49 . C50 . 1.509(5) yes
C49 . C51 . 1.499(6) yes
C49 . O5 . 1.415(4) yes
C49 . H491 . 0.990 no
C50 . H502 . 0.959 no
C50 . H501 . 0.956 no
C50 . H503 . 0.968 no
C51 . H511 . 0.963 no
C51 . H513 . 0.959 no
C51 . H512 . 0.966 no
C58 . C59 . 1.393(8) yes
C58 . C60 . 1.476(8) yes
C58 . O8 . 1.398(5) yes
C58 . H581 . 0.986 no
C59 . H591 . 0.960 no
C59 . H592 . 0.955 no
C59 . H593 . 0.956 no
C60 . H601 . 0.969 no
C60 . H603 . 0.956 no
C60 . H602 . 0.964 no
C61 . C62 . 1.369(8) yes
C61 . C66 . 1.381(9) yes
C61 . H611 . 0.937 no
C62 . C63 . 1.377(9) yes
C62 . H621 . 0.951 no
C63 . C64 . 1.370(8) yes
C63 . H631 . 0.938 no
C64 . C65 . 1.383(10) yes
C64 . C67 . 1.488(10) yes
C65 . C66 . 1.370(11) yes
C65 . H651 . 0.945 no
C66 . H661 . 0.928 no
C67 . H672 . 0.967 no
C67 . H673 . 0.963 no
C67 . H671 . 0.964 no
P1 . O9 . 1.526(2) yes
P1 . O10 . 1.524(2) yes
P1 . Ti1 . 3.1973(8) yes
P1 . Ti4 . 3.2175(8) yes
P2 . O11 . 1.522(2) yes
P2 . O12 . 1.526(2) yes
P2 . Ti2 . 3.2130(9) yes
P2 . Ti3 . 3.2327(8) yes
P3 . O13 . 1.522(2) yes
P3 . O14 . 1.524(2) yes
P3 . Ti3 . 3.2290(8) yes
P3 . Ti4 . 3.2204(8) yes
P4 . O15 . 1.529(2) yes
P4 . O16 . 1.526(2) yes
P4 . Ti2 . 3.2066(8) yes
O1 . Ti1 . 1.9364(19) yes
O1 . Ti2 . 2.147(2) yes
O1 . Ti3 . 1.9376(19) yes
O2 . Ti2 . 1.9421(18) yes
O2 . Ti3 . 2.121(2) yes
O2 . Ti4 . 1.9410(19) yes
O3 . Ti1 . 1.9448(18) yes
O3 . Ti3 . 1.9083(19) yes
O3 . Ti4 . 2.159(2) yes
O4 . Ti1 . 2.1579(19) yes
O4 . Ti2 . 1.9284(19) yes
O4 . Ti4 . 1.9155(18) yes
O5 . Ti1 . 1.773(2) yes
O6 . Ti2 . 1.792(2) yes
O6 . C520 . 1.410(6) yes
O6 . Ti2 . 1.792(2) yes
O6 . C521 . 1.406(4) yes
O7 . Ti3 . 1.794(2) yes
O7 . C551 . 1.442(5) yes
O7 . Ti3 . 1.794(2) yes
O7 . C550 . 1.410(5) yes
O8 . Ti4 . 1.782(2) yes
O9 . Ti1 . 2.017(2) yes
O10 . Ti4 . 2.017(2) yes
O11 . Ti2 . 2.029(2) yes
O12 . Ti3 . 2.057(2) yes
O13 . Ti3 . 2.0528(19) yes
O14 . Ti4 . 2.030(2) yes
O15 . Ti1 . 2.024(2) yes
O16 . Ti2 . 2.0140(19) yes
Ti1 . Ti2 . 3.1156(7) yes
Ti1 . Ti3 . 2.9139(7) yes
Ti1 . Ti4 . 3.1095(7) yes
Ti2 . Ti3 . 3.1104(7) yes
Ti2 . Ti4 . 2.9116(7) yes
Ti3 . Ti4 . 3.0963(7) yes
C550 . C560 . 1.505(6) yes
C550 . C571 . 1.508(6) yes
C550 . H5501 . 0.986 no
C551 . C561 . 1.504(6) yes
C551 . C570 . 1.507(6) yes
C551 . H5511 . 0.984 no
C560 . H5602 . 0.964 no
C560 . H5603 . 0.970 no
C560 . H5601 . 0.963 no
C561 . H5611 . 0.960 no
C561 . H5612 . 0.963 no
C561 . H5613 . 0.962 no
C570 . H5702 . 0.960 no
C570 . H5703 . 0.964 no
C570 . H5701 . 0.962 no
C571 . H5711 . 0.965 no
C571 . H5713 . 0.961 no
C571 . H5712 . 0.964 no
C520 . C541 . 1.506(7) yes
C520 . C530 . 1.493(7) yes
C520 . H5201 . 0.990 no
C521 . C540 . 1.493(5) yes
C521 . C531 . 1.490(5) yes
C521 . H5211 . 1.004 no
C540 . H5401 . 0.966 no
C540 . H5402 . 0.955 no
C540 . H5403 . 0.963 no
C541 . H5412 . 0.963 no
C541 . H5413 . 0.961 no
C541 . H5411 . 0.967 no
C530 . H5301 . 0.967 no
C530 . H5303 . 0.966 no
C530 . H5302 . 0.962 no
C531 . H5312 . 0.969 no
C531 . H5311 . 0.964 no
C531 . H5313 . 0.968 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 118.8(3) yes
C2 . C1 . P1 . 120.1(3) yes
C6 . C1 . P1 . 121.1(3) yes
C1 . C2 . C3 . 121.1(4) yes
C1 . C2 . H21 . 119.0 no
C3 . C2 . H21 . 119.9 no
C2 . C3 . C4 . 120.0(4) yes
C2 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 119.8 no
C3 . C4 . C5 . 120.3(4) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 119.1 no
C4 . C5 . C6 . 120.4(4) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 119.2 no
C5 . C6 . C1 . 119.5(4) yes
C5 . C6 . H61 . 120.8 no
C1 . C6 . H61 . 119.7 no
C8 . C7 . C12 . 119.0(4) yes
C8 . C7 . P1 . 118.9(3) yes
C12 . C7 . P1 . 121.9(3) yes
C7 . C8 . C9 . 120.5(5) yes
C7 . C8 . H81 . 119.5 no
C9 . C8 . H81 . 119.9 no
C8 . C9 . C10 . 120.4(5) yes
C8 . C9 . H91 . 119.9 no
C10 . C9 . H91 . 119.7 no
C9 . C10 . C11 . 120.3(4) yes
C9 . C10 . H101 . 119.4 no
C11 . C10 . H101 . 120.3 no
C10 . C11 . C12 . 120.2(5) yes
C10 . C11 . H111 . 119.9 no
C12 . C11 . H111 . 119.9 no
C11 . C12 . C7 . 119.6(4) yes
C11 . C12 . H121 . 120.6 no
C7 . C12 . H121 . 119.9 no
C14 . C13 . C18 . 119.7(3) yes
C14 . C13 . P2 . 120.1(3) yes
C18 . C13 . P2 . 120.2(3) yes
C13 . C14 . C15 . 120.1(4) yes
C13 . C14 . H141 . 119.8 no
C15 . C14 . H141 . 120.1 no
C14 . C15 . C16 . 120.0(4) yes
C14 . C15 . H151 . 120.1 no
C16 . C15 . H151 . 119.9 no
C15 . C16 . C17 . 120.0(3) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 120.3 no
C16 . C17 . C18 . 120.5(4) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 119.7 no
C13 . C18 . C17 . 119.7(4) yes
C13 . C18 . H181 . 120.0 no
C17 . C18 . H181 . 120.3 no
C20 . C19 . C24 . 118.0(3) yes
C20 . C19 . P2 . 118.0(3) yes
C24 . C19 . P2 . 124.0(3) yes
C19 . C20 . C21 . 120.6(4) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 119.6 no
C20 . C21 . C22 . 120.4(4) yes
C20 . C21 . H211 . 119.6 no
C22 . C21 . H211 . 119.9 no
C21 . C22 . C23 . 119.4(3) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 120.5 no
C22 . C23 . C24 . 120.7(4) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 119.2 no
C19 . C24 . C23 . 120.8(4) yes
C19 . C24 . H241 . 119.3 no
C23 . C24 . H241 . 119.8 no
C26 . C25 . C30 . 119.5(3) yes
C26 . C25 . P3 . 121.4(3) yes
C30 . C25 . P3 . 119.1(3) yes
C25 . C26 . C27 . 120.1(4) yes
C25 . C26 . H261 . 120.4 no
C27 . C26 . H261 . 119.5 no
C26 . C27 . C28 . 119.8(4) yes
C26 . C27 . H271 . 120.4 no
C28 . C27 . H271 . 119.9 no
C27 . C28 . C29 . 120.0(4) yes
C27 . C28 . H281 . 120.4 no
C29 . C28 . H281 . 119.6 no
C28 . C29 . C30 . 120.4(4) yes
C28 . C29 . H291 . 119.7 no
C30 . C29 . H291 . 119.8 no
C25 . C30 . C29 . 120.2(4) yes
C25 . C30 . H301 . 119.3 no
C29 . C30 . H301 . 120.5 no
C32 . C31 . C36 . 119.6(3) yes
C32 . C31 . P3 . 123.7(3) yes
C36 . C31 . P3 . 116.7(2) yes
C31 . C32 . C33 . 120.3(3) yes
C31 . C32 . H321 . 119.9 no
C33 . C32 . H321 . 119.8 no
C32 . C33 . C34 . 120.0(3) yes
C32 . C33 . H331 . 120.2 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C35 . 120.2(3) yes
C33 . C34 . H341 . 119.2 no
C35 . C34 . H341 . 120.6 no
C34 . C35 . C36 . 120.3(4) yes
C34 . C35 . H351 . 120.4 no
C36 . C35 . H351 . 119.3 no
C31 . C36 . C35 . 119.6(3) yes
C31 . C36 . H361 . 120.1 no
C35 . C36 . H361 . 120.3 no
C38 . C37 . C42 . 119.4(3) yes
C38 . C37 . P4 . 120.9(3) yes
C42 . C37 . P4 . 119.6(3) yes
C37 . C38 . C39 . 119.4(4) yes
C37 . C38 . H381 . 119.3 no
C39 . C38 . H381 . 121.2 no
C38 . C39 . C40 . 120.9(4) yes
C38 . C39 . H391 . 119.4 no
C40 . C39 . H391 . 119.7 no
C39 . C40 . C41 . 119.6(4) yes
C39 . C40 . H401 . 119.6 no
C41 . C40 . H401 . 120.8 no
C40 . C41 . C42 . 120.7(4) yes
C40 . C41 . H411 . 119.4 no
C42 . C41 . H411 . 119.8 no
C37 . C42 . C41 . 119.9(4) yes
C37 . C42 . H421 . 119.6 no
C41 . C42 . H421 . 120.4 no
C44 . C43 . C48 . 120.0(3) yes
C44 . C43 . P4 . 119.5(2) yes
C48 . C43 . P4 . 120.2(2) yes
C43 . C44 . C45 . 120.3(3) yes
C43 . C44 . H441 . 119.4 no
C45 . C44 . H441 . 120.2 no
C44 . C45 . C46 . 119.2(3) yes
C44 . C45 . H451 . 120.0 no
C46 . C45 . H451 . 120.8 no
C45 . C46 . C47 . 120.6(3) yes
C45 . C46 . H461 . 119.5 no
C47 . C46 . H461 . 119.9 no
C46 . C47 . C48 . 120.7(3) yes
C46 . C47 . H471 . 120.2 no
C48 . C47 . H471 . 119.2 no
C47 . C48 . C43 . 119.2(3) yes
C47 . C48 . H481 . 120.9 no
C43 . C48 . H481 . 119.9 no
C50 . C49 . C51 . 112.3(3) yes
C50 . C49 . O5 . 109.7(3) yes
C51 . C49 . O5 . 110.0(3) yes
C50 . C49 . H491 . 109.5 no
C51 . C49 . H491 . 107.4 no
O5 . C49 . H491 . 107.9 no
C49 . C50 . H502 . 108.9 no
C49 . C50 . H501 . 109.8 no
H502 . C50 . H501 . 110.0 no
C49 . C50 . H503 . 108.6 no
H502 . C50 . H503 . 109.9 no
H501 . C50 . H503 . 109.6 no
C49 . C51 . H511 . 109.6 no
C49 . C51 . H513 . 109.9 no
H511 . C51 . H513 . 110.4 no
C49 . C51 . H512 . 106.8 no
H511 . C51 . H512 . 110.2 no
H513 . C51 . H512 . 109.9 no
C59 . C58 . C60 . 122.3(5) yes
C59 . C58 . O8 . 116.1(5) yes
C60 . C58 . O8 . 111.8(4) yes
C59 . C58 . H581 . 99.6 no
C60 . C58 . H581 . 100.1 no
O8 . C58 . H581 . 102.0 no
C58 . C59 . H591 . 109.1 no
C58 . C59 . H592 . 105.9 no
H591 . C59 . H592 . 111.6 no
C58 . C59 . H593 . 110.9 no
H591 . C59 . H593 . 110.4 no
H592 . C59 . H593 . 108.8 no
C58 . C60 . H601 . 110.3 no
C58 . C60 . H603 . 106.6 no
H601 . C60 . H603 . 110.5 no
C58 . C60 . H602 . 109.3 no
H601 . C60 . H602 . 110.7 no
H603 . C60 . H602 . 109.3 no
C62 . C61 . C66 . 119.1(6) yes
C62 . C61 . H611 . 120.5 no
C66 . C61 . H611 . 120.3 no
C61 . C62 . C63 . 120.8(5) yes
C61 . C62 . H621 . 119.5 no
C63 . C62 . H621 . 119.6 no
C62 . C63 . C64 . 120.6(6) yes
C62 . C63 . H631 . 119.4 no
C64 . C63 . H631 . 120.0 no
C63 . C64 . C65 . 118.3(7) yes
C63 . C64 . C67 . 120.9(7) yes
C65 . C64 . C67 . 120.8(7) yes
C64 . C65 . C66 . 121.4(6) yes
C64 . C65 . H651 . 118.6 no
C66 . C65 . H651 . 120.0 no
C61 . C66 . C65 . 119.7(6) yes
C61 . C66 . H661 . 119.9 no
C65 . C66 . H661 . 120.3 no
C64 . C67 . H672 . 109.3 no
C64 . C67 . H673 . 109.9 no
H672 . C67 . H673 . 109.8 no
C64 . C67 . H671 . 108.5 no
H672 . C67 . H671 . 109.7 no
H673 . C67 . H671 . 109.6 no
C7 . P1 . C1 . 107.57(16) yes
C7 . P1 . O9 . 107.58(14) yes
C1 . P1 . O9 . 111.22(14) yes
C7 . P1 . O10 . 107.88(14) yes
C1 . P1 . O10 . 107.65(14) yes
O9 . P1 . O10 . 114.69(11) yes
C7 . P1 . Ti1 . 128.12(12) yes
C1 . P1 . Ti1 . 115.02(11) yes
O10 . P1 . Ti1 . 86.46(8) yes
C7 . P1 . Ti4 . 121.42(11) yes
C1 . P1 . Ti4 . 119.92(11) yes
O9 . P1 . Ti4 . 86.13(8) yes
Ti1 . P1 . Ti4 . 57.990(17) yes
C19 . P2 . C13 . 108.40(14) yes
C19 . P2 . O11 . 108.54(13) yes
C13 . P2 . O11 . 108.06(13) yes
C19 . P2 . O12 . 108.31(14) yes
C13 . P2 . O12 . 108.24(13) yes
O11 . P2 . O12 . 115.12(11) yes
C19 . P2 . Ti2 . 120.04(10) yes
C13 . P2 . Ti2 . 122.03(11) yes
O12 . P2 . Ti2 . 85.78(8) yes
C19 . P2 . Ti3 . 111.39(10) yes
C13 . P2 . Ti3 . 129.92(11) yes
O11 . P2 . Ti3 . 86.82(8) yes
Ti2 . P2 . Ti3 . 57.703(17) yes
C31 . P3 . C25 . 107.86(14) yes
C31 . P3 . O13 . 108.63(13) yes
C25 . P3 . O13 . 110.53(14) yes
C31 . P3 . O14 . 108.01(13) yes
C25 . P3 . O14 . 106.86(14) yes
O13 . P3 . O14 . 114.71(11) yes
C31 . P3 . Ti3 . 118.50(10) yes
C25 . P3 . Ti3 . 125.63(11) yes
O14 . P3 . Ti3 . 85.06(8) yes
C31 . P3 . Ti4 . 111.17(11) yes
C25 . P3 . Ti4 . 128.66(11) yes
O13 . P3 . Ti4 . 87.10(8) yes
Ti3 . P3 . Ti4 . 57.382(17) yes
C43 . P4 . C37 . 108.81(14) yes
C43 . P4 . O15 . 107.62(13) yes
C37 . P4 . O15 . 108.93(14) yes
C43 . P4 . O16 . 107.88(13) yes
C37 . P4 . O16 . 108.26(13) yes
O15 . P4 . O16 . 115.19(11) yes
C43 . P4 . Ti2 . 122.10(10) yes
C37 . P4 . Ti2 . 119.25(10) yes
O15 . P4 . Ti2 . 86.19(8) yes
Ti1 . O1 . Ti2 . 99.34(8) yes
Ti1 . O1 . Ti3 . 97.56(8) yes
Ti2 . O1 . Ti3 . 99.08(8) yes
Ti2 . O2 . Ti3 . 99.82(8) yes
Ti2 . O2 . Ti4 . 97.15(8) yes
Ti3 . O2 . Ti4 . 99.24(8) yes
Ti1 . O3 . Ti3 . 98.27(8) yes
Ti1 . O3 . Ti4 . 98.40(8) yes
Ti3 . O3 . Ti4 . 98.97(8) yes
Ti1 . O4 . Ti2 . 99.21(8) yes
Ti1 . O4 . Ti4 . 99.35(8) yes
Ti2 . O4 . Ti4 . 98.48(8) yes
C49 . O5 . Ti1 . 154.5(2) yes
Ti2 . O6 . C520 . 142.6(4) yes
Ti2 . O6 . C521 . 156.6(2) yes
Ti3 . O7 . C551 . 137.4(3) yes
Ti3 . O7 . C550 . 163.5(3) yes
C58 . O8 . Ti4 . 151.3(4) yes
P1 . O9 . Ti1 . 128.44(12) yes
P1 . O10 . Ti4 . 130.17(12) yes
P2 . O11 . Ti2 . 129.04(12) yes
P2 . O12 . Ti3 . 128.34(12) yes
P3 . O13 . Ti3 . 128.60(12) yes
P3 . O14 . Ti4 . 129.43(12) yes
P4 . O15 . Ti1 . 128.24(12) yes
P4 . O16 . Ti2 . 129.32(12) yes
O4 . Ti1 . O15 . 81.83(8) yes
O4 . Ti1 . O9 . 86.25(8) yes
O15 . Ti1 . O9 . 90.41(8) yes
O4 . Ti1 . O3 . 80.17(8) yes
O15 . Ti1 . O3 . 161.88(9) yes
O9 . Ti1 . O3 . 90.42(8) yes
O4 . Ti1 . O1 . 79.86(8) yes
O15 . Ti1 . O1 . 94.28(8) yes
O9 . Ti1 . O1 . 164.54(8) yes
O3 . Ti1 . O1 . 80.59(8) yes
O4 . Ti1 . P1 . 74.13(5) yes
O15 . Ti1 . P1 . 106.26(6) yes
O3 . Ti1 . P1 . 70.60(6) yes
O1 . Ti1 . P1 . 143.80(6) yes
O4 . Ti1 . O5 . 176.46(9) yes
O15 . Ti1 . O5 . 95.92(10) yes
O9 . Ti1 . O5 . 96.53(9) yes
O3 . Ti1 . O5 . 101.96(9) yes
O1 . Ti1 . O5 . 97.63(9) yes
O4 . Ti1 . Ti2 . 37.66(5) yes
O15 . Ti1 . Ti2 . 81.63(6) yes
O9 . Ti1 . Ti2 . 123.88(6) yes
O3 . Ti1 . Ti2 . 82.89(6) yes
O1 . Ti1 . Ti2 . 42.83(6) yes
O4 . Ti1 . Ti3 . 84.01(5) yes
O15 . Ti1 . Ti3 . 135.16(6) yes
O9 . Ti1 . Ti3 . 130.80(6) yes
O3 . Ti1 . Ti3 . 40.40(5) yes
O1 . Ti1 . Ti3 . 41.24(5) yes
O4 . Ti1 . Ti4 . 37.43(5) yes
O15 . Ti1 . Ti4 . 118.95(7) yes
O9 . Ti1 . Ti4 . 82.11(6) yes
O3 . Ti1 . Ti4 . 43.38(6) yes
O1 . Ti1 . Ti4 . 82.73(6) yes
P1 . Ti1 . O5 . 109.20(7) yes
P1 . Ti1 . Ti2 . 110.32(2) yes
O5 . Ti1 . Ti2 . 139.43(7) yes
P1 . Ti1 . Ti3 . 110.29(2) yes
O5 . Ti1 . Ti3 . 95.77(7) yes
Ti2 . Ti1 . Ti3 . 62.002(16) yes
P1 . Ti1 . Ti4 . 61.330(18) yes
O5 . Ti1 . Ti4 . 145.06(7) yes
Ti2 . Ti1 . Ti4 . 55.773(15) yes
Ti3 . Ti1 . Ti4 . 61.765(16) yes
Ti1 . Ti2 . O1 . 37.83(5) yes
Ti1 . Ti2 . O11 . 121.81(6) yes
O1 . Ti2 . O11 . 84.15(8) yes
Ti1 . Ti2 . O16 . 81.87(6) yes
O1 . Ti2 . O16 . 84.91(8) yes
O11 . Ti2 . O16 . 91.03(8) yes
Ti1 . Ti2 . O2 . 82.68(6) yes
O1 . Ti2 . O2 . 79.67(7) yes
O11 . Ti2 . O2 . 92.67(8) yes
O16 . Ti2 . O2 . 163.68(8) yes
Ti1 . Ti2 . O4 . 43.13(6) yes
O1 . Ti2 . O4 . 80.32(8) yes
O11 . Ti2 . O4 . 163.99(9) yes
O16 . Ti2 . O4 . 91.43(8) yes
O2 . Ti2 . O4 . 80.79(8) yes
Ti1 . Ti2 . P4 . 60.864(18) yes
O1 . Ti2 . P4 . 71.70(5) yes
O11 . Ti2 . P4 . 106.06(6) yes
O16 . Ti2 . P4 . 21.61(6) yes
O2 . Ti2 . P4 . 143.54(6) yes
Ti1 . Ti2 . P2 . 106.67(2) yes
O1 . Ti2 . P2 . 69.51(5) yes
O11 . Ti2 . P2 . 21.58(6) yes
O16 . Ti2 . P2 . 104.82(6) yes
O2 . Ti2 . P2 . 74.76(6) yes
Ti1 . Ti2 . O6 . 145.42(8) yes
O1 . Ti2 . O6 . 176.14(9) yes
O11 . Ti2 . O6 . 92.75(9) yes
O16 . Ti2 . O6 . 97.47(9) yes
O2 . Ti2 . O6 . 98.22(9) yes
Ti1 . Ti2 . Ti3 . 55.813(15) yes
O1 . Ti2 . Ti3 . 37.96(5) yes
O11 . Ti2 . Ti3 . 82.84(6) yes
O16 . Ti2 . Ti3 . 122.83(6) yes
O2 . Ti2 . Ti3 . 42.21(6) yes
Ti1 . Ti2 . Ti4 . 62.007(16) yes
O1 . Ti2 . Ti4 . 84.53(5) yes
O11 . Ti2 . Ti4 . 134.01(6) yes
O16 . Ti2 . Ti4 . 131.98(6) yes
O2 . Ti2 . Ti4 . 41.41(5) yes
O4 . Ti2 . P4 . 72.67(6) yes
O4 . Ti2 . P2 . 143.86(6) yes
P4 . Ti2 . P2 . 113.92(2) yes
O4 . Ti2 . O6 . 102.60(9) yes
P4 . Ti2 . O6 . 111.48(7) yes
P2 . Ti2 . O6 . 106.87(7) yes
O4 . Ti2 . Ti3 . 82.54(6) yes
P4 . Ti2 . Ti3 . 108.47(2) yes
P2 . Ti2 . Ti3 . 61.467(18) yes
O6 . Ti2 . Ti3 . 139.43(7) yes
O4 . Ti2 . Ti4 . 40.59(5) yes
P4 . Ti2 . Ti4 . 112.21(2) yes
P2 . Ti2 . Ti4 . 114.76(2) yes
O6 . Ti2 . Ti4 . 96.04(7) yes
Ti3 . Ti2 . Ti4 . 61.779(16) yes
Ti2 . Ti3 . Ti1 . 62.185(16) yes
Ti2 . Ti3 . O2 . 37.97(5) yes
Ti1 . Ti3 . O2 . 85.12(5) yes
Ti2 . Ti3 . O12 . 81.12(6) yes
Ti1 . Ti3 . O12 . 132.07(6) yes
O2 . Ti3 . O12 . 83.36(8) yes
Ti2 . Ti3 . O13 . 122.65(6) yes
Ti1 . Ti3 . O13 . 133.46(6) yes
O2 . Ti3 . O13 . 84.78(8) yes
O12 . Ti3 . O13 . 91.47(8) yes
Ti2 . Ti3 . O1 . 42.96(6) yes
Ti1 . Ti3 . O1 . 41.20(5) yes
O2 . Ti3 . O1 . 80.43(8) yes
O12 . Ti3 . O1 . 90.95(8) yes
O13 . Ti3 . O1 . 164.63(9) yes
Ti2 . Ti3 . O3 . 83.59(6) yes
Ti1 . Ti3 . O3 . 41.34(5) yes
O2 . Ti3 . O3 . 81.23(8) yes
O12 . Ti3 . O3 . 163.76(9) yes
O13 . Ti3 . O3 . 92.20(8) yes
Ti2 . Ti3 . P3 . 106.44(2) yes
Ti1 . Ti3 . P3 . 115.02(2) yes
O2 . Ti3 . P3 . 69.16(5) yes
O12 . Ti3 . P3 . 103.76(6) yes
O13 . Ti3 . P3 . 21.61(6) yes
Ti2 . Ti3 . P2 . 60.831(18) yes
Ti1 . Ti3 . P2 . 111.27(2) yes
O2 . Ti3 . P2 . 72.46(5) yes
O12 . Ti3 . P2 . 21.73(6) yes
O13 . Ti3 . P2 . 108.56(6) yes
Ti2 . Ti3 . O7 . 144.04(7) yes
Ti1 . Ti3 . O7 . 99.97(7) yes
O2 . Ti3 . O7 . 174.74(9) yes
O12 . Ti3 . O7 . 92.15(9) yes
O13 . Ti3 . O7 . 92.62(9) yes
Ti2 . Ti3 . Ti4 . 55.953(15) yes
Ti1 . Ti3 . Ti4 . 62.225(16) yes
O2 . Ti3 . Ti4 . 38.22(5) yes
O12 . Ti3 . Ti4 . 121.53(6) yes
O13 . Ti3 . Ti4 . 82.72(6) yes
O1 . Ti3 . O3 . 81.48(8) yes
O1 . Ti3 . P3 . 144.01(6) yes
O3 . Ti3 . P3 . 75.42(6) yes
O1 . Ti3 . P2 . 70.88(6) yes
O3 . Ti3 . P2 . 144.31(6) yes
P3 . Ti3 . P2 . 115.21(2) yes
O1 . Ti3 . O7 . 102.46(9) yes
O3 . Ti3 . O7 . 103.47(9) yes
P3 . Ti3 . O7 . 109.47(7) yes
P2 . Ti3 . O7 . 104.18(7) yes
O1 . Ti3 . Ti4 . 83.07(6) yes
O3 . Ti3 . Ti4 . 43.53(6) yes
P3 . Ti3 . Ti4 . 61.169(18) yes
P2 . Ti3 . Ti4 . 109.25(2) yes
O7 . Ti3 . Ti4 . 145.99(7) yes
Ti1 . Ti4 . Ti3 . 56.010(15) yes
Ti1 . Ti4 . O3 . 38.22(5) yes
Ti3 . Ti4 . O3 . 37.50(5) yes
Ti1 . Ti4 . Ti2 . 62.220(16) yes
Ti3 . Ti4 . Ti2 . 62.269(16) yes
O3 . Ti4 . Ti2 . 84.76(5) yes
Ti1 . Ti4 . O14 . 122.81(6) yes
Ti3 . Ti4 . O14 . 81.73(6) yes
O3 . Ti4 . O14 . 84.65(8) yes
Ti2 . Ti4 . O14 . 131.88(6) yes
Ti1 . Ti4 . O10 . 81.78(6) yes
Ti3 . Ti4 . O10 . 120.39(6) yes
O3 . Ti4 . O10 . 83.06(8) yes
Ti2 . Ti4 . O10 . 134.15(6) yes
O14 . Ti4 . O10 . 90.64(8) yes
Ti1 . Ti4 . O2 . 82.86(6) yes
Ti3 . Ti4 . O2 . 42.53(6) yes
O3 . Ti4 . O2 . 79.53(8) yes
Ti2 . Ti4 . O2 . 41.44(5) yes
O14 . Ti4 . O2 . 90.46(8) yes
Ti1 . Ti4 . O4 . 43.22(6) yes
Ti3 . Ti4 . O4 . 83.12(6) yes
O3 . Ti4 . O4 . 80.79(8) yes
Ti2 . Ti4 . O4 . 40.93(6) yes
O14 . Ti4 . O4 . 164.28(9) yes
Ti1 . Ti4 . P1 . 60.680(18) yes
Ti3 . Ti4 . P1 . 105.24(2) yes
O3 . Ti4 . P1 . 68.29(5) yes
Ti2 . Ti4 . P1 . 115.34(2) yes
O14 . Ti4 . P1 . 103.71(6) yes
Ti1 . Ti4 . P3 . 109.96(2) yes
Ti3 . Ti4 . P3 . 61.449(18) yes
O3 . Ti4 . P3 . 73.00(5) yes
Ti2 . Ti4 . P3 . 111.71(2) yes
O14 . Ti4 . P3 . 21.44(6) yes
Ti1 . Ti4 . O8 . 144.06(7) yes
Ti3 . Ti4 . O8 . 144.77(7) yes
O3 . Ti4 . O8 . 176.31(9) yes
Ti2 . Ti4 . O8 . 98.93(7) yes
O14 . Ti4 . O8 . 92.81(9) yes
O10 . Ti4 . O2 . 162.38(9) yes
O10 . Ti4 . O4 . 93.43(8) yes
O2 . Ti4 . O4 . 81.15(8) yes
O10 . Ti4 . P1 . 21.21(6) yes
O2 . Ti4 . P1 . 143.04(6) yes
O4 . Ti4 . P1 . 76.32(6) yes
O10 . Ti4 . P3 . 106.52(6) yes
O2 . Ti4 . P3 . 70.92(6) yes
O4 . Ti4 . P3 . 144.44(6) yes
P1 . Ti4 . P3 . 114.03(2) yes
O10 . Ti4 . O8 . 94.31(9) yes
O2 . Ti4 . O8 . 103.20(9) yes
O4 . Ti4 . O8 . 102.00(9) yes
P1 . Ti4 . O8 . 109.85(7) yes
P3 . Ti4 . O8 . 105.41(7) yes
O7 . C550 . C560 . 110.06(7) yes
O7 . C550 . C571 . 110.03(7) yes
C560 . C550 . C571 . 112.43(7) yes
O7 . C550 . H5501 . 108.7 no
C560 . C550 . H5501 . 109.0 no
C571 . C550 . H5501 . 106.5 no
O7 . C551 . C561 . 110.08(7) yes
O7 . C551 . C570 . 110.05(7) yes
C561 . C551 . C570 . 112.44(7) yes
O7 . C551 . H5511 . 107.6 no
C561 . C551 . H5511 . 108.6 no
C570 . C551 . H5511 . 107.9 no
C550 . C560 . H5602 . 110.5 no
C550 . C560 . H5603 . 109.1 no
H5602 . C560 . H5603 . 108.9 no
C550 . C560 . H5601 . 108.8 no
H5602 . C560 . H5601 . 110.0 no
H5603 . C560 . H5601 . 109.4 no
C551 . C561 . H5611 . 108.4 no
C551 . C561 . H5612 . 109.3 no
H5611 . C561 . H5612 . 109.9 no
C551 . C561 . H5613 . 109.3 no
H5611 . C561 . H5613 . 110.0 no
H5612 . C561 . H5613 . 110.0 no
C551 . C570 . H5702 . 110.7 no
C551 . C570 . H5703 . 109.6 no
H5702 . C570 . H5703 . 109.7 no
C551 . C570 . H5701 . 108.2 no
H5702 . C570 . H5701 . 109.0 no
H5703 . C570 . H5701 . 109.4 no
C550 . C571 . H5711 . 108.3 no
C550 . C571 . H5713 . 108.6 no
H5711 . C571 . H5713 . 110.4 no
C550 . C571 . H5712 . 110.8 no
H5711 . C571 . H5712 . 109.4 no
H5713 . C571 . H5712 . 109.3 no
O6 . C520 . C541 . 110.44(7) yes
O6 . C520 . C530 . 110.40(7) yes
C541 . C520 . C530 . 112.31(7) yes
O6 . C520 . H5201 . 109.8 no
C541 . C520 . H5201 . 108.7 no
C530 . C520 . H5201 . 105.0 no
O6 . C521 . C540 . 110.42(7) yes
O6 . C521 . C531 . 110.45(7) yes
C540 . C521 . C531 . 112.31(7) yes
O6 . C521 . H5211 . 108.5 no
C540 . C521 . H5211 . 108.9 no
C531 . C521 . H5211 . 106.1 no
C521 . C540 . H5401 . 109.5 no
C521 . C540 . H5402 . 108.9 no
H5401 . C540 . H5402 . 109.8 no
C521 . C540 . H5403 . 108.2 no
H5401 . C540 . H5403 . 110.1 no
H5402 . C540 . H5403 . 110.4 no
C520 . C541 . H5412 . 110.4 no
C520 . C541 . H5413 . 109.2 no
H5412 . C541 . H5413 . 109.3 no
C520 . C541 . H5411 . 107.2 no
H5412 . C541 . H5411 . 110.2 no
H5413 . C541 . H5411 . 110.5 no
C520 . C530 . H5301 . 110.3 no
C520 . C530 . H5303 . 105.5 no
H5301 . C530 . H5303 . 110.6 no
C520 . C530 . H5302 . 111.6 no
H5301 . C530 . H5302 . 109.5 no
H5303 . C530 . H5302 . 109.3 no
C521 . C531 . H5312 . 109.9 no
C521 . C531 . H5311 . 106.3 no
H5312 . C531 . H5311 . 109.5 no
C521 . C531 . H5313 . 110.8 no
H5312 . C531 . H5313 . 110.5 no
H5311 . C531 . H5313 . 109.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C36 . H361 . O2 . 149.00 0.941 2.442 3.284(8) yes
C45 . H451 . O9 2_656 158.44(9) 0.940 2.585 3.477(8) yes


####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1902113'
loop_
_audit_author_name
_audit_author_address
'Seb Pike'
;university of cambridge
United Kingdom
;
_audit_update_record             
;
2019-03-09 deposited with the CCDC.	2019-06-06 downloaded from the CCDC.
;
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'SP_B2_0016 in P-1'
_chemical_name_systematic        Ti3(OiPr)7(Ph2PO2)5
_chemical_melting_point          ?

_refine_special_details          
;
One of the phenyl groups and three isopropyl groups
display disorder and each set were modelled over two positions 
and restrained to maintain sensible geometries. 
;
_cell_length_a                   12.4678(3)
_cell_length_b                   17.6542(5)
_cell_length_c                   20.1669(5)
_cell_angle_alpha                95.0910(17)
_cell_angle_beta                 101.4601(17)
_cell_angle_gamma                103.3116(17)
_cell_volume                     4191.23(10)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2191 1.8069 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C88 H99 O17 P5 Ti3 
# Dc =      1.37 Fooo =   1724.00 Mu =     38.29 M =   1727.31
# Found Formula = C81 H99 O17 P5 Ti3 
# Dc =      1.30 FOOO =   1724.00 Mu =     37.99 M =   1643.23

_chemical_formula_sum            'C81 H99 O17 P5 Ti3'
_chemical_formula_moiety         'C81 H99 O17 P5 Ti3'
_chemical_compound_source        'Uni. Cam, Chem dept, lab 301'
_chemical_formula_weight         1643.23


_cell_measurement_reflns_used    217641
_cell_measurement_theta_min      2
_cell_measurement_theta_max      67
_cell_measurement_temperature    180

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1724
_exptl_absorpt_coefficient_mu    3.799

# Sheldrick geometric approximatio 0.89 0.93 
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            213647
_reflns_number_total             14905
_diffrn_reflns_av_R_equivalents  0.161

# Number of reflections with Friedels Law is 14905 
# Theoretical number of reflections is about 29975 


_diffrn_reflns_theta_min         2.258
_diffrn_reflns_theta_max         67.127
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        67.127
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -21
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   2.47
_oxford_diffrn_Wilson_scale      191.70

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.98
_refine_diff_density_max         0.98


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         13525
_refine_ls_number_restraints     2167
_refine_ls_number_parameters     1117
_oxford_refine_ls_R_factor_ref   0.1309
_refine_ls_wR_factor_ref         0.1641
_refine_ls_goodness_of_fit_ref   0.9600
_refine_ls_shift/su_max          0.0080503
_refine_ls_shift/su_mean         0.0002206


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        13541
_refine_ls_R_factor_all          0.1313
_refine_ls_wR_factor_all         0.1651

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8119
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_gt          0.1379

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.00P)² +27.36P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.4335(6) 0.5183(4) 0.8726(3) 0.0489 1.0000 Uani . . . . . .
C2 C 0.5326(7) 0.5649(5) 0.9101(4) 0.0765 1.0000 Uani . . . . . .
C3 C 0.6164(8) 0.5316(6) 0.9418(4) 0.0902 1.0000 Uani . . . . . .
C4 C 0.5986(8) 0.4518(6) 0.9362(4) 0.0829 1.0000 Uani . . . . . .
C5 C 0.5021(8) 0.4066(5) 0.8983(5) 0.0918 1.0000 Uani . . . . . .
C6 C 0.4162(7) 0.4377(4) 0.8660(4) 0.0766 1.0000 Uani . . . . . .
C7 C 0.2477(5) 0.5827(4) 0.8942(3) 0.0490 1.0000 Uani . . . . . .
C8 C 0.1752(8) 0.5215(6) 0.9139(5) 0.0997 1.0000 Uani . . . . . .
C9 C 0.1197(9) 0.5372(7) 0.9638(6) 0.1234 1.0000 Uani . . . . . .
C10 C 0.1321(8) 0.6147(7) 0.9917(5) 0.1000 1.0000 Uani . . . . . .
C11 C 0.2065(8) 0.6737(5) 0.9746(5) 0.0898 1.0000 Uani . . . . . .
C12 C 0.2640(7) 0.6570(5) 0.9251(4) 0.0725 1.0000 Uani . . . . . .
C13 C 0.3907(5) 0.4774(3) 0.6647(3) 0.0350 1.0000 Uani . . . . . .
C14 C 0.3682(5) 0.3961(3) 0.6451(3) 0.0460 1.0000 Uani . . . . . .
C15 C 0.4456(6) 0.3554(4) 0.6711(4) 0.0579 1.0000 Uani . . . . . .
C16 C 0.5446(6) 0.3946(4) 0.7158(4) 0.0624 1.0000 Uani . . . . . .
C17 C 0.5680(6) 0.4749(4) 0.7351(4) 0.0585 1.0000 Uani . . . . . .
C18 C 0.4912(5) 0.5156(4) 0.7091(3) 0.0461 1.0000 Uani . . . . . .
C19 C 0.2744(5) 0.5251(3) 0.5434(3) 0.0368 1.0000 Uani . . . . . .
C20 C 0.3724(6) 0.5456(4) 0.5191(3) 0.0550 1.0000 Uani . . . . . .
C21 C 0.3664(8) 0.5449(5) 0.4499(4) 0.0685 1.0000 Uani . . . . . .
C22 C 0.2639(9) 0.5263(5) 0.4053(4) 0.0823 1.0000 Uani . . . . . .
C23 C 0.1656(8) 0.5089(5) 0.4284(4) 0.0846 1.0000 Uani . . . . . .
C24 C 0.1707(7) 0.5065(4) 0.4974(4) 0.0663 1.0000 Uani . . . . . .
C25 C 0.3012(5) 0.9002(3) 0.8537(3) 0.0408 1.0000 Uani . . . . . .
C26 C 0.1994(6) 0.8461(4) 0.8537(4) 0.0580 1.0000 Uani . . . . . .
C27 C 0.1009(7) 0.8690(5) 0.8494(4) 0.0655 1.0000 Uani . . . . . .
C28 C 0.1007(8) 0.9451(6) 0.8448(4) 0.0825 1.0000 Uani . . . . . .
C29 C 0.1969(9) 0.9986(6) 0.8433(5) 0.0958 1.0000 Uani . . . . . .
C30 C 0.2976(7) 0.9767(4) 0.8485(4) 0.0701 1.0000 Uani . . . . . .
C31 C 0.4757(5) 0.8476(3) 0.9413(3) 0.0388 1.0000 Uani . . . . . .
C32 C 0.4454(6) 0.8792(4) 0.9979(3) 0.0556 1.0000 Uani . . . . . .
C33 C 0.4872(7) 0.8615(5) 1.0623(4) 0.0739 1.0000 Uani . . . . . .
C34 C 0.5589(7) 0.8130(5) 1.0699(4) 0.0731 1.0000 Uani . . . . . .
C35 C 0.5905(7) 0.7823(4) 1.0151(4) 0.0670 1.0000 Uani . . . . . .
C36 C 0.5496(6) 0.7995(4) 0.9516(3) 0.0548 1.0000 Uani . . . . . .
C37 C 0.7322(5) 0.7585(3) 0.8188(3) 0.0368 1.0000 Uani . . . . . .
C38 C 0.7874(6) 0.8180(4) 0.8705(4) 0.0610 1.0000 Uani . . . . . .
C39 C 0.8597(7) 0.8055(5) 0.9283(4) 0.0748 1.0000 Uani . . . . . .
C40 C 0.8781(7) 0.7338(5) 0.9325(4) 0.0695 1.0000 Uani . . . . . .
C41 C 0.8285(8) 0.6749(5) 0.8815(5) 0.0957 1.0000 Uani . . . . . .
C42 C 0.7547(8) 0.6862(4) 0.8246(4) 0.0836 1.0000 Uani . . . . . .
C49 C 0.4409(5) 0.8426(3) 0.5722(3) 0.0412 1.0000 Uani . . . . . .
C50 C 0.5131(7) 0.9050(5) 0.5551(4) 0.0673 1.0000 Uani . . . . . .
C51 C 0.5521(8) 0.8965(5) 0.4963(4) 0.0850 1.0000 Uani . . . . . .
C52 C 0.5204(9) 0.8273(6) 0.4552(4) 0.0964 1.0000 Uani . . . . . .
C53 C 0.4477(11) 0.7650(5) 0.4707(5) 0.1290 1.0000 Uani . . . . . .
C54 C 0.4062(9) 0.7729(4) 0.5297(4) 0.0951 1.0000 Uani . . . . . .
C55 C 0.2588(5) 0.8893(3) 0.6203(3) 0.0359 1.0000 Uani . . . . . .
C56 C 0.2330(6) 0.9199(4) 0.5609(4) 0.0590 1.0000 Uani . . . . . .
C57 C 0.1415(7) 0.9533(6) 0.5475(4) 0.0887 1.0000 Uani . . . . . .
C58 C 0.0756(7) 0.9543(5) 0.5925(4) 0.0809 1.0000 Uani . . . . . .
C59 C 0.0971(6) 0.9238(5) 0.6508(4) 0.0735 1.0000 Uani . . . . . .
C60 C 0.1869(6) 0.8905(4) 0.6652(4) 0.0598 1.0000 Uani . . . . . .
C70 C 0.0931(6) 0.6537(5) 0.6980(4) 0.0739 1.0000 Uani . . . . . .
C71 C 0.0144(6) 0.6709(6) 0.7377(5) 0.1016 1.0000 Uani . . . . . .
C72 C 0.0742(6) 0.6690(5) 0.6258(4) 0.0702 1.0000 Uani . . . . . .
C73 C 0.7634(6) 1.0529(4) 0.9043(3) 0.0621 1.0000 Uani . . . . . .
C74 C 0.7974(10) 1.0116(5) 0.9625(4) 0.1147 1.0000 Uani . . . . . .
C75 C 0.8519(9) 1.1258(5) 0.9057(5) 0.1268 1.0000 Uani . . . . . .
C76 C 0.7845(6) 1.0578(5) 0.6998(4) 0.0667 1.0000 Uani . . . . . .
C77 C 0.7710(8) 1.0829(6) 0.6302(5) 0.1174 1.0000 Uani . . . . . .
C78 C 0.8865(8) 1.0321(7) 0.7196(6) 0.1149 1.0000 Uani . . . . . .
C79 C 0.5274(6) 1.1095(4) 0.7315(4) 0.0578 1.0000 Uani . . . . . .
C80 C 0.4038(7) 1.1026(5) 0.7223(4) 0.0732 1.0000 Uani . . . . . .
C81 C 0.5938(8) 1.1924(4) 0.7531(6) 0.1146 1.0000 Uani . . . . . .
O1 O 0.2438(4) 0.4992(2) 0.7757(2) 0.0511 1.0000 Uani . . . . . .
O2 O 0.3805(3) 0.6360(2) 0.80950(19) 0.0383 1.0000 Uani . . . . . .
O3 O 0.1712(3) 0.4805(2) 0.64238(19) 0.0384 1.0000 Uani . . . . . .
O4 O 0.3267(3) 0.6123(2) 0.66626(19) 0.0352 1.0000 Uani . . . . . .
O5 O 0.3976(3) 0.7919(2) 0.81080(19) 0.0411 1.0000 Uani . . . . . .
O6 O 0.5190(3) 0.9337(2) 0.84195(19) 0.0417 1.0000 Uani . . . . . .
O7 O 0.5209(3) 0.7171(2) 0.7388(2) 0.0374 1.0000 Uani . . . . . .
O8 O 0.6366(3) 0.8614(2) 0.7582(2) 0.0395 1.0000 Uani . . . . . .
O9 O 0.3508(3) 0.7763(2) 0.66885(19) 0.0388 1.0000 Uani . . . . . .
O10 O 0.4641(3) 0.9210(2) 0.69818(19) 0.0381 1.0000 Uani . . . . . .
O14 O 0.2073(3) 0.6871(2) 0.7331(2) 0.0436 1.0000 Uani . . . . . .
O15 O 0.7389(3) 1.0046(2) 0.84157(19) 0.0420 1.0000 Uani . . . . . .
O16 O 0.6871(3) 1.0012(2) 0.7030(2) 0.0451 1.0000 Uani . . . . . .
O17 O 0.5645(4) 1.0631(2) 0.7799(2) 0.0462 1.0000 Uani . . . . . .
P1 P 0.32373(14) 0.56022(9) 0.83148(8) 0.0404 1.0000 Uani . . . . . .
P2 P 0.28476(12) 0.52743(8) 0.63382(7) 0.0324 1.0000 Uani . . . . . .
P3 P 0.42917(14) 0.86980(8) 0.85706(7) 0.0356 1.0000 Uani . . . . . .
P4 P 0.63364(12) 0.77623(8) 0.74710(7) 0.0310 1.0000 Uani D . . . . .
P5 P 0.38468(13) 0.85648(8) 0.64624(7) 0.0320 1.0000 Uani . . . . . .
Ti1 Ti 0.11793(10) 0.41534(7) 0.71487(6) 0.0463 1.0000 Uani . . . . . .
Ti2 Ti 0.35386(9) 0.70505(6) 0.73800(5) 0.0280 1.0000 Uani . . . . . .
Ti3 Ti 0.61429(9) 0.97366(5) 0.77083(5) 0.0307 1.0000 Uani . . . . . .
C430 C 0.6843(5) 0.7518(7) 0.6725(4) 0.0433 0.4448 Uani D . . 1 1 .
C431 C 0.6866(9) 0.7589(2) 0.6716(4) 0.0376 0.5552 Uani D . . 1 2 .
C480 C 0.6132(7) 0.7010(8) 0.6169(4) 0.0549 0.4448 Uani D . . 1 1 .
C481 C 0.6720(10) 0.6831(3) 0.6401(4) 0.0484 0.5552 Uani D . . 1 2 .
C440 C 0.7380(10) 0.8211(3) 0.6421(5) 0.0548 0.5552 Uani D . . 1 2 .
C441 C 0.7942(6) 0.7858(8) 0.6685(5) 0.0586 0.4448 Uani D . . 1 1 .
C470 C 0.6510(9) 0.6849(9) 0.5581(4) 0.0688 0.4448 Uani D . . 1 1 .
C471 C 0.7097(10) 0.6701(4) 0.5809(5) 0.0585 0.5552 Uani D . . 1 2 .
C450 C 0.7755(11) 0.8077(4) 0.5828(5) 0.0667 0.5552 Uani D . . 1 2 .
C451 C 0.8323(8) 0.7682(9) 0.6101(6) 0.0701 0.4448 Uani D . . 1 1 .
C460 C 0.7642(11) 0.7327(5) 0.5553(5) 0.0683 0.5552 Uani D . . 1 2 .
C461 C 0.7608(10) 0.7163(9) 0.5575(5) 0.0760 0.4448 Uani D . . 1 1 .
O120 O 0.0026(15) 0.3595(13) 0.6462(8) 0.0950 0.2819 Uani D . . 2 2 .
O121 O 0.0696(6) 0.3330(3) 0.6487(3) 0.0687 0.7181 Uani D . . 2 1 .
C640 C 0.0359(6) 0.2965(3) 0.5802(3) 0.0808 0.7181 Uani D . . 2 1 .
C641 C -0.0474(14) 0.3284(10) 0.5770(7) 0.1008 0.2819 Uani D . . 2 2 .
C650 C -0.0874(8) 0.2882(6) 0.5534(5) 0.0944 0.7181 Uani D . . 2 1 .
C651 C -0.1704(13) 0.2917(17) 0.5685(12) 0.1036 0.2819 Uani D . . 2 2 .
C660 C 0.0684(8) 0.2203(5) 0.5739(5) 0.0887 0.7181 Uani D . . 2 1 .
C661 C 0.0149(18) 0.2735(17) 0.5516(12) 0.1021 0.2819 Uani D . . 2 2 .
C620 C 0.1965(18) 0.2257(10) 0.7252(11) 0.1292 0.3949 Uani D . . 3 2 .
C621 C 0.2205(10) 0.2362(6) 0.7711(6) 0.0758 0.6051 Uani D . . 3 1 .
C630 C 0.0955(11) 0.2549(7) 0.8505(6) 0.0839 0.6051 Uani D . . 3 1 .
C631 C 0.1463(18) 0.2536(12) 0.8370(11) 0.1294 0.3949 Uani D . . 3 2 .
C610 C 0.1250(6) 0.2696(5) 0.7839(4) 0.0710 0.6051 Uani D . . 3 1 .
C611 C 0.1307(11) 0.2667(8) 0.7639(10) 0.1268 0.3949 Uani D . . 3 2 .
O110 O 0.1503(10) 0.3510(5) 0.7795(5) 0.0566 0.6051 Uani D . . 3 1 .
O111 O 0.159(2) 0.3483(9) 0.7594(12) 0.1258 0.3949 Uani D . . 3 2 .
O130 O 0.0006(8) 0.4438(6) 0.7367(7) 0.0562 0.5985 Uani D . . 4 2 .
O131 O 0.007(2) 0.4408(15) 0.7382(17) 0.1406 0.4015 Uani D . . 4 1 .
C670 C -0.0816(6) 0.4115(5) 0.7734(5) 0.0712 0.5985 Uani D . . 4 2 .
C671 C -0.0461(13) 0.4297(11) 0.7938(11) 0.1468 0.4015 Uani D . . 4 1 .
C690 C -0.104(2) 0.4932(12) 0.8049(19) 0.1456 0.4015 Uani D . . 4 1 .
C691 C -0.1324(10) 0.4734(7) 0.7989(8) 0.0794 0.5985 Uani D . . 4 2 .
C680 C -0.1664(9) 0.3430(6) 0.7308(7) 0.0866 0.5985 Uani D . . 4 2 .
C681 C -0.1230(19) 0.3491(11) 0.7831(15) 0.1457 0.4015 Uani D . . 4 1 .
H21 H 0.5443 0.6194 0.9145 0.0942 1.0000 Uiso R . . . . .
H31 H 0.6857 0.5641 0.9665 0.1063 1.0000 Uiso R . . . . .
H41 H 0.6534 0.4287 0.9582 0.1021 1.0000 Uiso R . . . . .
H51 H 0.4919 0.3520 0.8927 0.1113 1.0000 Uiso R . . . . .
H61 H 0.3479 0.4050 0.8405 0.0952 1.0000 Uiso R . . . . .
H81 H 0.1661 0.4698 0.8938 0.1233 1.0000 Uiso R . . . . .
H91 H 0.0723 0.4963 0.9785 0.1441 1.0000 Uiso R . . . . .
H101 H 0.0882 0.6255 1.0218 0.1183 1.0000 Uiso R . . . . .
H111 H 0.2193 0.7252 0.9955 0.1083 1.0000 Uiso R . . . . .
H121 H 0.3157 0.6975 0.9126 0.0893 1.0000 Uiso R . . . . .
H141 H 0.3002 0.3695 0.6148 0.0565 1.0000 Uiso R . . . . .
H151 H 0.4310 0.3011 0.6580 0.0730 1.0000 Uiso R . . . . .
H161 H 0.5971 0.3669 0.7330 0.0751 1.0000 Uiso R . . . . .
H171 H 0.6355 0.5019 0.7657 0.0713 1.0000 Uiso R . . . . .
H181 H 0.5084 0.5700 0.7220 0.0553 1.0000 Uiso R . . . . .
H201 H 0.4424 0.5593 0.5501 0.0683 1.0000 Uiso R . . . . .
H211 H 0.4326 0.5572 0.4339 0.0844 1.0000 Uiso R . . . . .
H221 H 0.2600 0.5251 0.3584 0.1002 1.0000 Uiso R . . . . .
H231 H 0.0950 0.4993 0.3976 0.1011 1.0000 Uiso R . . . . .
H241 H 0.1040 0.4924 0.5135 0.0793 1.0000 Uiso R . . . . .
H261 H 0.1990 0.7931 0.8559 0.0693 1.0000 Uiso R . . . . .
H271 H 0.0340 0.8327 0.8502 0.0804 1.0000 Uiso R . . . . .
H281 H 0.0336 0.9603 0.8421 0.0991 1.0000 Uiso R . . . . .
H291 H 0.1952 1.0502 0.8390 0.1133 1.0000 Uiso R . . . . .
H301 H 0.3645 1.0141 0.8487 0.0861 1.0000 Uiso R . . . . .
H321 H 0.3973 0.9131 0.9919 0.0661 1.0000 Uiso R . . . . .
H331 H 0.4664 0.8827 1.1007 0.0890 1.0000 Uiso R . . . . .
H341 H 0.5864 0.8006 1.1133 0.0852 1.0000 Uiso R . . . . .
H351 H 0.6404 0.7499 1.0208 0.0832 1.0000 Uiso R . . . . .
H361 H 0.5709 0.7786 0.9141 0.0663 1.0000 Uiso R . . . . .
H381 H 0.7759 0.8679 0.8669 0.0734 1.0000 Uiso R . . . . .
H391 H 0.8948 0.8463 0.9640 0.0903 1.0000 Uiso R . . . . .
H401 H 0.9262 0.7248 0.9711 0.0853 1.0000 Uiso R . . . . .
H411 H 0.8438 0.6259 0.8846 0.1093 1.0000 Uiso R . . . . .
H421 H 0.7205 0.6445 0.7890 0.0982 1.0000 Uiso R . . . . .
H501 H 0.5354 0.9533 0.5836 0.0794 1.0000 Uiso R . . . . .
H511 H 0.6014 0.9396 0.4850 0.0990 1.0000 Uiso R . . . . .
H521 H 0.5489 0.8219 0.4159 0.1092 1.0000 Uiso R . . . . .
H531 H 0.4250 0.7171 0.4419 0.1471 1.0000 Uiso R . . . . .
H541 H 0.3547 0.7308 0.5399 0.1142 1.0000 Uiso R . . . . .
H561 H 0.2776 0.9178 0.5288 0.0713 1.0000 Uiso R . . . . .
H571 H 0.1259 0.9746 0.5070 0.1051 1.0000 Uiso R . . . . .
H581 H 0.0143 0.9764 0.5835 0.0952 1.0000 Uiso R . . . . .
H591 H 0.0511 0.9257 0.6818 0.0874 1.0000 Uiso R . . . . .
H601 H 0.2015 0.8682 0.7057 0.0714 1.0000 Uiso R . . . . .
H701 H 0.0822 0.5960 0.6960 0.0915 1.0000 Uiso R . . . . .
H711 H 0.0353 0.6588 0.7835 0.1540 1.0000 Uiso R . . . . .
H712 H 0.0194 0.7263 0.7392 0.1541 1.0000 Uiso R . . . . .
H713 H -0.0618 0.6416 0.7163 0.1539 1.0000 Uiso R . . . . .
H722 H 0.1246 0.6488 0.6025 0.1062 1.0000 Uiso R . . . . .
H721 H 0.0892 0.7255 0.6261 0.1060 1.0000 Uiso R . . . . .
H723 H -0.0031 0.6450 0.6022 0.1060 1.0000 Uiso R . . . . .
H731 H 0.6948 1.0688 0.9096 0.0795 1.0000 Uiso R . . . . .
H741 H 0.7354 0.9680 0.9639 0.1651 1.0000 Uiso R . . . . .
H742 H 0.8183 1.0479 1.0042 0.1650 1.0000 Uiso R . . . . .
H743 H 0.8618 0.9930 0.9552 0.1650 1.0000 Uiso R . . . . .
H752 H 0.8245 1.1557 0.8714 0.1890 1.0000 Uiso R . . . . .
H751 H 0.8711 1.1570 0.9498 0.1890 1.0000 Uiso R . . . . .
H753 H 0.9172 1.1102 0.8963 0.1891 1.0000 Uiso R . . . . .
H761 H 0.7907 1.1050 0.7322 0.0804 1.0000 Uiso R . . . . .
H771 H 0.7050 1.1036 0.6204 0.1700 1.0000 Uiso R . . . . .
H772 H 0.8378 1.1222 0.6285 0.1701 1.0000 Uiso R . . . . .
H773 H 0.7616 1.0364 0.5980 0.1702 1.0000 Uiso R . . . . .
H781 H 0.8889 1.0147 0.7639 0.1621 1.0000 Uiso R . . . . .
H783 H 0.9510 1.0757 0.7217 0.1620 1.0000 Uiso R . . . . .
H782 H 0.8835 0.9892 0.6853 0.1621 1.0000 Uiso R . . . . .
H791 H 0.5409 1.0902 0.6872 0.0731 1.0000 Uiso R . . . . .
H803 H 0.3632 1.0483 0.7070 0.1082 1.0000 Uiso R . . . . .
H802 H 0.3913 1.1200 0.7662 0.1080 1.0000 Uiso R . . . . .
H801 H 0.3806 1.1354 0.6891 0.1080 1.0000 Uiso R . . . . .
H811 H 0.6733 1.1948 0.7650 0.1629 1.0000 Uiso R . . . . .
H813 H 0.5711 1.2130 0.7925 0.1629 1.0000 Uiso R . . . . .
H812 H 0.5788 1.2226 0.7164 0.1630 1.0000 Uiso R . . . . .
H4801 H 0.5397 0.6765 0.6195 0.0711 0.4448 Uiso R . . 1 1 .
H4811 H 0.6382 0.6405 0.6594 0.0611 0.5552 Uiso R . . 1 2 .
H4401 H 0.7479 0.8724 0.6626 0.0669 0.5552 Uiso R . . 1 2 .
H4411 H 0.8430 0.8200 0.7059 0.0721 0.4448 Uiso R . . 1 1 .
H4701 H 0.6019 0.6524 0.5201 0.0840 0.4448 Uiso R . . 1 1 .
H4711 H 0.6974 0.6191 0.5590 0.0711 0.5552 Uiso R . . 1 2 .
H4501 H 0.8081 0.8498 0.5625 0.0791 0.5552 Uiso R . . 1 2 .
H4511 H 0.9056 0.7925 0.6071 0.0850 0.4448 Uiso R . . 1 1 .
H4601 H 0.7939 0.7238 0.5173 0.0822 0.5552 Uiso R . . 1 2 .
H4611 H 0.7874 0.7024 0.5194 0.0921 0.4448 Uiso R . . 1 1 .
H6401 H 0.0760 0.3313 0.5528 0.0970 0.7181 Uiso R . . 2 1 .
H6411 H -0.0388 0.3714 0.5493 0.1310 0.2819 Uiso R . . 2 2 .
H6501 H -0.1136 0.2600 0.5078 0.1390 0.7181 Uiso R . . 2 1 .
H6503 H -0.1273 0.2598 0.5838 0.1390 0.7181 Uiso R . . 2 1 .
H6502 H -0.0995 0.3402 0.5538 0.1391 0.7181 Uiso R . . 2 1 .
H6511 H -0.2126 0.2932 0.5233 0.1660 0.2819 Uiso R . . 2 2 .
H6513 H -0.1943 0.3225 0.6017 0.1660 0.2819 Uiso R . . 2 2 .
H6512 H -0.1833 0.2382 0.5777 0.1660 0.2819 Uiso R . . 2 2 .
H6601 H 0.0423 0.1918 0.5281 0.1311 0.7181 Uiso R . . 2 1 .
H6602 H 0.0363 0.1885 0.6049 0.1311 0.7181 Uiso R . . 2 1 .
H6603 H 0.1500 0.2317 0.5873 0.1311 0.7181 Uiso R . . 2 1 .
H6611 H 0.0081 0.2700 0.5030 0.1660 0.2819 Uiso R . . 2 2 .
H6613 H -0.0157 0.2226 0.5631 0.1660 0.2819 Uiso R . . 2 2 .
H6612 H 0.0930 0.2925 0.5749 0.1660 0.2819 Uiso R . . 2 2 .
H6201 H 0.1791 0.2388 0.6760 0.1780 0.3949 Uiso R . . 3 2 .
H6203 H 0.2776 0.2574 0.7472 0.1780 0.3949 Uiso R . . 3 2 .
H6202 H 0.1779 0.1747 0.7300 0.1780 0.3949 Uiso R . . 3 2 .
H6211 H 0.2406 0.2523 0.7298 0.1111 0.6051 Uiso R . . 3 1 .
H6212 H 0.2831 0.2585 0.8095 0.1108 0.6051 Uiso R . . 3 1 .
H6213 H 0.2024 0.1798 0.7677 0.1110 0.6051 Uiso R . . 3 1 .
H6302 H 0.0145 0.2460 0.8422 0.1351 0.6051 Uiso R . . 3 1 .
H6301 H 0.1316 0.3012 0.8839 0.1350 0.6051 Uiso R . . 3 1 .
H6303 H 0.1179 0.2096 0.8660 0.1351 0.6051 Uiso R . . 3 1 .
H6312 H 0.1264 0.2976 0.8590 0.1771 0.3949 Uiso R . . 3 2 .
H6311 H 0.2229 0.2535 0.8572 0.1770 0.3949 Uiso R . . 3 2 .
H6313 H 0.0958 0.2048 0.8408 0.1771 0.3949 Uiso R . . 3 2 .
H6101 H 0.0606 0.2440 0.7459 0.0891 0.6051 Uiso R . . 3 1 .
H6111 H 0.0513 0.2449 0.7399 0.1341 0.3949 Uiso R . . 3 2 .
H6701 H -0.0424 0.3913 0.8128 0.1005 0.5985 Uiso R . . 4 2 .
H6711 H 0.0131 0.4366 0.8359 0.1561 0.4015 Uiso R . . 4 1 .
H6903 H -0.1503 0.4861 0.8380 0.1940 0.4015 Uiso R . . 4 1 .
H6902 H -0.0470 0.5421 0.8185 0.1940 0.4015 Uiso R . . 4 1 .
H6901 H -0.1507 0.4937 0.7608 0.1941 0.4015 Uiso R . . 4 1 .
H6911 H -0.1743 0.4546 0.8320 0.1300 0.5985 Uiso R . . 4 2 .
H6913 H -0.0718 0.5190 0.8199 0.1301 0.5985 Uiso R . . 4 2 .
H6912 H -0.1822 0.4861 0.7610 0.1302 0.5985 Uiso R . . 4 2 .
H6801 H -0.2144 0.3153 0.7577 0.1432 0.5985 Uiso R . . 4 2 .
H6803 H -0.2108 0.3615 0.6936 0.1430 0.5985 Uiso R . . 4 2 .
H6802 H -0.1247 0.3088 0.7135 0.1432 0.5985 Uiso R . . 4 2 .
H6811 H -0.1971 0.3540 0.7976 0.1920 0.4015 Uiso R . . 4 1 .
H6812 H -0.0796 0.3168 0.8144 0.1920 0.4015 Uiso R . . 4 1 .
H6813 H -0.1375 0.3267 0.7317 0.1920 0.4015 Uiso R . . 4 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.080813(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.350(9) yes
C1 . C6 . 1.380(9) yes
C1 . P1 . 1.798(7) yes
C2 . C3 . 1.390(10) yes
C2 . H21 . 0.932 no
C3 . C4 . 1.366(12) yes
C3 . H31 . 0.935 no
C4 . C5 . 1.324(12) yes
C4 . H41 . 0.932 no
C5 . C6 . 1.389(10) yes
C5 . H51 . 0.936 no
C6 . H61 . 0.933 no
C7 . C8 . 1.384(9) yes
C7 . C12 . 1.354(10) yes
C7 . P1 . 1.793(7) yes
C8 . C9 . 1.372(12) yes
C8 . H81 . 0.937 no
C9 . C10 . 1.395(13) yes
C9 . H91 . 0.932 no
C10 . C11 . 1.345(12) yes
C10 . H101 . 0.930 no
C11 . C12 . 1.389(10) yes
C11 . H111 . 0.932 no
C12 . H121 . 0.934 no
C13 . C14 . 1.402(8) yes
C13 . C18 . 1.373(8) yes
C13 . P2 . 1.795(6) yes
C14 . C15 . 1.380(9) yes
C14 . H141 . 0.934 no
C15 . C16 . 1.367(10) yes
C15 . H151 . 0.937 no
C16 . C17 . 1.383(9) yes
C16 . H161 . 0.936 no
C17 . C18 . 1.375(8) yes
C17 . H171 . 0.935 no
C18 . H181 . 0.935 no
C19 . C20 . 1.390(8) yes
C19 . C24 . 1.383(9) yes
C19 . P2 . 1.798(6) yes
C20 . C21 . 1.380(9) yes
C20 . H201 . 0.933 no
C21 . C22 . 1.361(11) yes
C21 . H211 . 0.931 no
C22 . C23 . 1.376(11) yes
C22 . H221 . 0.935 no
C23 . C24 . 1.385(10) yes
C23 . H231 . 0.940 no
C24 . H241 . 0.940 no
C25 . C26 . 1.402(9) yes
C25 . C30 . 1.373(9) yes
C25 . P3 . 1.788(6) yes
C26 . C27 . 1.367(9) yes
C26 . H261 . 0.940 no
C27 . C28 . 1.355(11) yes
C27 . H271 . 0.932 no
C28 . C29 . 1.353(12) yes
C28 . H281 . 0.930 no
C29 . C30 . 1.384(11) yes
C29 . H291 . 0.927 no
C30 . H301 . 0.935 no
C31 . C32 . 1.383(8) yes
C31 . C36 . 1.389(8) yes
C31 . P3 . 1.791(6) yes
C32 . C33 . 1.390(9) yes
C32 . H321 . 0.939 no
C33 . C34 . 1.371(10) yes
C33 . H331 . 0.937 no
C34 . C35 . 1.355(10) yes
C34 . H341 . 0.938 no
C35 . C36 . 1.368(9) yes
C35 . H351 . 0.935 no
C36 . H361 . 0.925 no
C37 . C38 . 1.360(9) yes
C37 . C42 . 1.379(9) yes
C37 . P4 . 1.803(6) yes
C38 . C39 . 1.393(10) yes
C38 . H381 . 0.932 no
C39 . C40 . 1.344(10) yes
C39 . H391 . 0.931 no
C40 . C41 . 1.335(11) yes
C40 . H401 . 0.933 no
C41 . C42 . 1.381(10) yes
C41 . H411 . 0.933 no
C42 . H421 . 0.938 no
C49 . C50 . 1.370(9) yes
C49 . C54 . 1.363(9) yes
C49 . P5 . 1.792(6) yes
C50 . C51 . 1.377(9) yes
C50 . H501 . 0.936 no
C51 . C52 . 1.343(11) yes
C51 . H511 . 0.938 no
C52 . C53 . 1.358(12) yes
C52 . H521 . 0.937 no
C53 . C54 . 1.397(10) yes
C53 . H531 . 0.931 no
C54 . H541 . 0.931 no
C55 . C56 . 1.369(8) yes
C55 . C60 . 1.397(8) yes
C55 . P5 . 1.795(6) yes
C56 . C57 . 1.391(10) yes
C56 . H561 . 0.936 no
C57 . C58 . 1.341(11) yes
C57 . H571 . 0.933 no
C58 . C59 . 1.340(10) yes
C58 . H581 . 0.931 no
C59 . C60 . 1.374(9) yes
C59 . H591 . 0.931 no
C60 . H601 . 0.942 no
C70 . C71 . 1.449(10) yes
C70 . C72 . 1.489(10) yes
C70 . O14 . 1.419(8) yes
C70 . H701 . 0.993 no
C71 . H711 . 0.965 no
C71 . H712 . 0.962 no
C71 . H713 . 0.963 no
C72 . H722 . 0.967 no
C72 . H721 . 0.969 no
C72 . H723 . 0.964 no
C73 . C74 . 1.478(11) yes
C73 . C75 . 1.485(11) yes
C73 . O15 . 1.398(7) yes
C73 . H731 . 0.982 no
C74 . H741 . 0.964 no
C74 . H742 . 0.964 no
C74 . H743 . 0.966 no
C75 . H752 . 0.962 no
C75 . H751 . 0.960 no
C75 . H753 . 0.964 no
C76 . C77 . 1.498(10) yes
C76 . C78 . 1.442(11) yes
C76 . O16 . 1.401(8) yes
C76 . H761 . 0.989 no
C77 . H771 . 0.968 no
C77 . H772 . 0.962 no
C77 . H773 . 0.969 no
C78 . H781 . 0.965 no
C78 . H783 . 0.967 no
C78 . H782 . 0.969 no
C79 . C80 . 1.490(10) yes
C79 . C81 . 1.484(10) yes
C79 . O17 . 1.404(7) yes
C79 . H791 . 0.987 no
C80 . H803 . 0.965 no
C80 . H802 . 0.965 no
C80 . H801 . 0.968 no
C81 . H811 . 0.961 no
C81 . H813 . 0.965 no
C81 . H812 . 0.963 no
O1 . P1 . 1.505(4) yes
O1 . Ti1 . 2.000(4) yes
O2 . P1 . 1.510(4) yes
O2 . Ti2 . 1.996(4) yes
O3 . P2 . 1.517(4) yes
O3 . Ti1 . 2.058(4) yes
O4 . P2 . 1.509(4) yes
O4 . Ti2 . 2.004(4) yes
O5 . P3 . 1.514(4) yes
O5 . Ti2 . 1.924(4) yes
O6 . P3 . 1.494(4) yes
O6 . Ti3 . 2.107(4) yes
O7 . P4 . 1.514(4) yes
O7 . Ti2 . 2.041(4) yes
O8 . P4 . 1.491(4) yes
O8 . Ti3 . 2.065(4) yes
O9 . P5 . 1.518(4) yes
O9 . Ti2 . 1.960(4) yes
O10 . P5 . 1.494(4) yes
O10 . Ti3 . 2.093(4) yes
O14 . Ti2 . 1.762(4) yes
O15 . Ti3 . 1.827(4) yes
O16 . Ti3 . 1.826(4) yes
O17 . Ti3 . 1.832(4) yes
P4 . C430 . 1.799(5) yes
P4 . C431 . 1.805(4) yes
Ti1 . O121 . 1.786(6) yes
Ti1 . O110 . 1.849(8) yes
Ti1 . O131 . 1.69(2) yes
Ti1 . O120 . 1.808(14) yes
Ti1 . O110 . 1.849(8) yes
Ti1 . O131 . 1.69(2) yes
Ti1 . O121 . 1.786(6) yes
Ti1 . O111 . 1.659(16) yes
Ti1 . O131 . 1.69(2) yes
Ti1 . O120 . 1.808(14) yes
Ti1 . O111 . 1.659(16) yes
Ti1 . O131 . 1.69(2) yes
Ti1 . O121 . 1.786(6) yes
Ti1 . O110 . 1.849(8) yes
Ti1 . O130 . 1.772(10) yes
Ti1 . O120 . 1.808(14) yes
Ti1 . O110 . 1.849(8) yes
Ti1 . O130 . 1.772(10) yes
Ti1 . O121 . 1.786(6) yes
Ti1 . O111 . 1.659(16) yes
Ti1 . O130 . 1.772(10) yes
Ti1 . O120 . 1.808(14) yes
Ti1 . O111 . 1.659(16) yes
Ti1 . O130 . 1.772(10) yes
C430 . C480 . 1.381(5) yes
C430 . C441 . 1.386(5) yes
C431 . C481 . 1.385(5) yes
C431 . C440 . 1.382(5) yes
C480 . C470 . 1.390(5) yes
C480 . H4801 . 0.933 no
C481 . C471 . 1.386(5) yes
C481 . H4811 . 0.931 no
C440 . C450 . 1.388(5) yes
C440 . H4401 . 0.932 no
C441 . C451 . 1.389(5) yes
C441 . H4411 . 0.933 no
C470 . C461 . 1.356(5) yes
C470 . H4701 . 0.931 no
C471 . C460 . 1.358(5) yes
C471 . H4711 . 0.932 no
C450 . C460 . 1.354(5) yes
C450 . H4501 . 0.932 no
C451 . C461 . 1.355(5) yes
C451 . H4511 . 0.933 no
C460 . H4601 . 0.931 no
C461 . H4611 . 0.931 no
O120 . C641 . 1.415(6) yes
O121 . C640 . 1.410(5) yes
C640 . C650 . 1.493(6) yes
C640 . C660 . 1.494(6) yes
C640 . H6401 . 0.981 no
C641 . C651 . 1.489(6) yes
C641 . C661 . 1.490(6) yes
C641 . H6411 . 0.981 no
C650 . H6501 . 0.962 no
C650 . H6503 . 0.966 no
C650 . H6502 . 0.965 no
C651 . H6511 . 0.963 no
C651 . H6513 . 0.961 no
C651 . H6512 . 0.963 no
C660 . H6601 . 0.967 no
C660 . H6602 . 0.961 no
C660 . H6603 . 0.968 no
C661 . H6611 . 0.961 no
C661 . H6613 . 0.960 no
C661 . H6612 . 0.961 no
C620 . C611 . 1.494(6) yes
C620 . H6201 . 1.031 no
C620 . H6203 . 1.025 no
C620 . H6202 . 0.897 no
C621 . C610 . 1.500(6) yes
C621 . H6211 . 0.963 no
C621 . H6212 . 0.964 no
C621 . H6213 . 0.962 no
C630 . C610 . 1.490(6) yes
C630 . H6302 . 0.964 no
C630 . H6301 . 0.968 no
C630 . H6303 . 0.964 no
C631 . C611 . 1.493(6) yes
C631 . H6312 . 0.967 no
C631 . H6311 . 0.962 no
C631 . H6313 . 0.963 no
C610 . O110 . 1.414(6) yes
C610 . H6101 . 0.981 no
C611 . O111 . 1.418(6) yes
C611 . H6111 . 0.982 no
O130 . C670 . 1.425(6) yes
O131 . C671 . 1.417(6) yes
C670 . C691 . 1.486(6) yes
C670 . C680 . 1.478(6) yes
C670 . H6701 . 0.988 no
C671 . C690 . 1.491(6) yes
C671 . C681 . 1.493(6) yes
C671 . H6711 . 0.985 no
C690 . H6903 . 0.963 no
C690 . H6902 . 0.962 no
C690 . H6901 . 0.962 no
C691 . H6911 . 0.962 no
C691 . H6913 . 0.964 no
C691 . H6912 . 0.963 no
C680 . H6801 . 0.966 no
C680 . H6803 . 0.969 no
C680 . H6802 . 0.967 no
C681 . H6811 . 1.043 no
C681 . H6812 . 1.042 no
C681 . H6813 . 1.040 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 119.6(7) yes
C2 . C1 . P1 . 120.7(5) yes
C6 . C1 . P1 . 119.6(6) yes
C1 . C2 . C3 . 120.0(8) yes
C1 . C2 . H21 . 119.6 no
C3 . C2 . H21 . 120.3 no
C2 . C3 . C4 . 120.3(9) yes
C2 . C3 . H31 . 119.8 no
C4 . C3 . H31 . 119.9 no
C3 . C4 . C5 . 119.2(8) yes
C3 . C4 . H41 . 121.2 no
C5 . C4 . H41 . 119.6 no
C4 . C5 . C6 . 122.0(8) yes
C4 . C5 . H51 . 118.9 no
C6 . C5 . H51 . 119.0 no
C5 . C6 . C1 . 118.7(8) yes
C5 . C6 . H61 . 121.0 no
C1 . C6 . H61 . 120.3 no
C8 . C7 . C12 . 119.5(7) yes
C8 . C7 . P1 . 118.6(6) yes
C12 . C7 . P1 . 121.9(5) yes
C7 . C8 . C9 . 119.4(9) yes
C7 . C8 . H81 . 119.6 no
C9 . C8 . H81 . 121.0 no
C8 . C9 . C10 . 120.0(9) yes
C8 . C9 . H91 . 120.4 no
C10 . C9 . H91 . 119.6 no
C9 . C10 . C11 . 120.1(8) yes
C9 . C10 . H101 . 119.7 no
C11 . C10 . H101 . 120.2 no
C10 . C11 . C12 . 119.2(9) yes
C10 . C11 . H111 . 120.7 no
C12 . C11 . H111 . 120.1 no
C11 . C12 . C7 . 121.5(8) yes
C11 . C12 . H121 . 120.0 no
C7 . C12 . H121 . 118.5 no
C14 . C13 . C18 . 118.9(5) yes
C14 . C13 . P2 . 118.9(5) yes
C18 . C13 . P2 . 122.2(4) yes
C13 . C14 . C15 . 120.1(6) yes
C13 . C14 . H141 . 119.7 no
C15 . C14 . H141 . 120.2 no
C14 . C15 . C16 . 119.9(6) yes
C14 . C15 . H151 . 120.4 no
C16 . C15 . H151 . 119.7 no
C15 . C16 . C17 . 120.4(6) yes
C15 . C16 . H161 . 119.7 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 119.8(7) yes
C16 . C17 . H171 . 120.7 no
C18 . C17 . H171 . 119.5 no
C17 . C18 . C13 . 120.9(6) yes
C17 . C18 . H181 . 119.1 no
C13 . C18 . H181 . 120.1 no
C20 . C19 . C24 . 118.9(6) yes
C20 . C19 . P2 . 119.5(5) yes
C24 . C19 . P2 . 121.5(5) yes
C19 . C20 . C21 . 120.5(7) yes
C19 . C20 . H201 . 119.0 no
C21 . C20 . H201 . 120.5 no
C20 . C21 . C22 . 119.9(8) yes
C20 . C21 . H211 . 119.9 no
C22 . C21 . H211 . 120.1 no
C21 . C22 . C23 . 120.6(7) yes
C21 . C22 . H221 . 119.8 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C24 . 119.9(8) yes
C22 . C23 . H231 . 120.2 no
C24 . C23 . H231 . 119.9 no
C23 . C24 . C19 . 120.1(7) yes
C23 . C24 . H241 . 120.5 no
C19 . C24 . H241 . 119.4 no
C26 . C25 . C30 . 117.3(6) yes
C26 . C25 . P3 . 121.1(5) yes
C30 . C25 . P3 . 121.5(5) yes
C25 . C26 . C27 . 121.1(7) yes
C25 . C26 . H261 . 119.0 no
C27 . C26 . H261 . 119.8 no
C26 . C27 . C28 . 120.0(8) yes
C26 . C27 . H271 . 120.4 no
C28 . C27 . H271 . 119.7 no
C27 . C28 . C29 . 120.6(8) yes
C27 . C28 . H281 . 119.5 no
C29 . C28 . H281 . 119.9 no
C28 . C29 . C30 . 120.2(8) yes
C28 . C29 . H291 . 119.6 no
C30 . C29 . H291 . 120.1 no
C29 . C30 . C25 . 120.8(8) yes
C29 . C30 . H301 . 120.2 no
C25 . C30 . H301 . 119.1 no
C32 . C31 . C36 . 117.7(6) yes
C32 . C31 . P3 . 122.9(5) yes
C36 . C31 . P3 . 119.3(5) yes
C31 . C32 . C33 . 120.1(6) yes
C31 . C32 . H321 . 118.7 no
C33 . C32 . H321 . 121.2 no
C32 . C33 . C34 . 120.1(7) yes
C32 . C33 . H331 . 120.2 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . C35 . 120.5(7) yes
C33 . C34 . H341 . 120.1 no
C35 . C34 . H341 . 119.4 no
C34 . C35 . C36 . 119.6(7) yes
C34 . C35 . H351 . 120.0 no
C36 . C35 . H351 . 120.4 no
C31 . C36 . C35 . 121.9(6) yes
C31 . C36 . H361 . 118.2 no
C35 . C36 . H361 . 119.9 no
C38 . C37 . C42 . 117.2(6) yes
C38 . C37 . P4 . 119.8(5) yes
C42 . C37 . P4 . 123.0(5) yes
C37 . C38 . C39 . 121.3(7) yes
C37 . C38 . H381 . 118.9 no
C39 . C38 . H381 . 119.8 no
C38 . C39 . C40 . 119.6(7) yes
C38 . C39 . H391 . 120.4 no
C40 . C39 . H391 . 120.0 no
C39 . C40 . C41 . 120.4(7) yes
C39 . C40 . H401 . 120.2 no
C41 . C40 . H401 . 119.4 no
C40 . C41 . C42 . 120.5(8) yes
C40 . C41 . H411 . 119.5 no
C42 . C41 . H411 . 120.0 no
C41 . C42 . C37 . 120.8(7) yes
C41 . C42 . H421 . 119.8 no
C37 . C42 . H421 . 119.4 no
C50 . C49 . C54 . 119.4(6) yes
C50 . C49 . P5 . 119.3(5) yes
C54 . C49 . P5 . 121.1(5) yes
C49 . C50 . C51 . 120.1(7) yes
C49 . C50 . H501 . 119.4 no
C51 . C50 . H501 . 120.5 no
C50 . C51 . C52 . 120.7(8) yes
C50 . C51 . H511 . 119.4 no
C52 . C51 . H511 . 119.9 no
C51 . C52 . C53 . 120.2(8) yes
C51 . C52 . H521 . 119.9 no
C53 . C52 . H521 . 119.9 no
C52 . C53 . C54 . 119.9(8) yes
C52 . C53 . H531 . 120.2 no
C54 . C53 . H531 . 119.9 no
C53 . C54 . C49 . 119.8(8) yes
C53 . C54 . H541 . 120.3 no
C49 . C54 . H541 . 120.0 no
C56 . C55 . C60 . 117.0(6) yes
C56 . C55 . P5 . 123.7(5) yes
C60 . C55 . P5 . 119.0(4) yes
C55 . C56 . C57 . 121.0(7) yes
C55 . C56 . H561 . 119.0 no
C57 . C56 . H561 . 120.0 no
C56 . C57 . C58 . 120.0(7) yes
C56 . C57 . H571 . 119.8 no
C58 . C57 . H571 . 120.3 no
C57 . C58 . C59 . 120.8(7) yes
C57 . C58 . H581 . 119.9 no
C59 . C58 . H581 . 119.2 no
C58 . C59 . C60 . 120.3(7) yes
C58 . C59 . H591 . 119.7 no
C60 . C59 . H591 . 120.0 no
C55 . C60 . C59 . 120.8(6) yes
C55 . C60 . H601 . 118.5 no
C59 . C60 . H601 . 120.6 no
C71 . C70 . C72 . 117.6(7) yes
C71 . C70 . O14 . 111.9(7) yes
C72 . C70 . O14 . 111.1(6) yes
C71 . C70 . H701 . 103.8 no
C72 . C70 . H701 . 105.8 no
O14 . C70 . H701 . 105.3 no
C70 . C71 . H711 . 110.1 no
C70 . C71 . H712 . 106.8 no
H711 . C71 . H712 . 109.6 no
C70 . C71 . H713 . 110.8 no
H711 . C71 . H713 . 110.2 no
H712 . C71 . H713 . 109.3 no
C70 . C72 . H722 . 110.5 no
C70 . C72 . H721 . 107.8 no
H722 . C72 . H721 . 109.5 no
C70 . C72 . H723 . 110.3 no
H722 . C72 . H723 . 109.6 no
H721 . C72 . H723 . 109.2 no
C74 . C73 . C75 . 110.6(7) yes
C74 . C73 . O15 . 112.1(6) yes
C75 . C73 . O15 . 110.8(7) yes
C74 . C73 . H731 . 107.9 no
C75 . C73 . H731 . 107.1 no
O15 . C73 . H731 . 108.2 no
C73 . C74 . H741 . 109.4 no
C73 . C74 . H742 . 109.2 no
H741 . C74 . H742 . 110.5 no
C73 . C74 . H743 . 107.3 no
H741 . C74 . H743 . 110.5 no
H742 . C74 . H743 . 110.0 no
C73 . C75 . H752 . 109.7 no
C73 . C75 . H751 . 110.0 no
H752 . C75 . H751 . 109.5 no
C73 . C75 . H753 . 107.3 no
H752 . C75 . H753 . 110.4 no
H751 . C75 . H753 . 110.0 no
C77 . C76 . C78 . 112.5(8) yes
C77 . C76 . O16 . 109.7(7) yes
C78 . C76 . O16 . 112.7(7) yes
C77 . C76 . H761 . 106.3 no
C78 . C76 . H761 . 107.5 no
O16 . C76 . H761 . 107.8 no
C76 . C77 . H771 . 109.9 no
C76 . C77 . H772 . 109.4 no
H771 . C77 . H772 . 110.2 no
C76 . C77 . H773 . 106.8 no
H771 . C77 . H773 . 110.2 no
H772 . C77 . H773 . 110.3 no
C76 . C78 . H781 . 108.7 no
C76 . C78 . H783 . 108.8 no
H781 . C78 . H783 . 110.4 no
C76 . C78 . H782 . 107.3 no
H781 . C78 . H782 . 110.8 no
H783 . C78 . H782 . 110.9 no
C80 . C79 . C81 . 111.2(7) yes
C80 . C79 . O17 . 111.3(6) yes
C81 . C79 . O17 . 109.2(6) yes
C80 . C79 . H791 . 107.8 no
C81 . C79 . H791 . 109.0 no
O17 . C79 . H791 . 108.2 no
C79 . C80 . H803 . 109.0 no
C79 . C80 . H802 . 107.1 no
H803 . C80 . H802 . 110.3 no
C79 . C80 . H801 . 109.6 no
H803 . C80 . H801 . 110.4 no
H802 . C80 . H801 . 110.5 no
C79 . C81 . H811 . 110.0 no
C79 . C81 . H813 . 108.2 no
H811 . C81 . H813 . 109.3 no
C79 . C81 . H812 . 109.6 no
H811 . C81 . H812 . 109.9 no
H813 . C81 . H812 . 109.8 no
P1 . O1 . Ti1 . 168.6(3) yes
P1 . O2 . Ti2 . 140.7(3) yes
P2 . O3 . Ti1 . 134.9(2) yes
P2 . O4 . Ti2 . 156.9(2) yes
P3 . O5 . Ti2 . 169.0(3) yes
P3 . O6 . Ti3 . 146.5(2) yes
P4 . O7 . Ti2 . 144.1(2) yes
P4 . O8 . Ti3 . 171.3(3) yes
P5 . O9 . Ti2 . 152.1(3) yes
P5 . O10 . Ti3 . 154.9(2) yes
C70 . O14 . Ti2 . 151.4(4) yes
C73 . O15 . Ti3 . 133.5(4) yes
C76 . O16 . Ti3 . 134.6(4) yes
C79 . O17 . Ti3 . 131.6(4) yes
C1 . P1 . C7 . 107.3(3) yes
C1 . P1 . O2 . 107.4(3) yes
C7 . P1 . O2 . 108.7(3) yes
C1 . P1 . O1 . 108.5(3) yes
C7 . P1 . O1 . 108.4(3) yes
O2 . P1 . O1 . 116.2(2) yes
C19 . P2 . C13 . 106.8(3) yes
C19 . P2 . O3 . 106.6(2) yes
C13 . P2 . O3 . 108.8(2) yes
C19 . P2 . O4 . 107.6(2) yes
C13 . P2 . O4 . 108.1(2) yes
O3 . P2 . O4 . 118.4(2) yes
C31 . P3 . C25 . 108.3(3) yes
C31 . P3 . O5 . 105.2(2) yes
C25 . P3 . O5 . 106.5(3) yes
C31 . P3 . O6 . 109.3(3) yes
C25 . P3 . O6 . 110.7(3) yes
O5 . P3 . O6 . 116.5(2) yes
C37 . P4 . O7 . 108.7(2) yes
C37 . P4 . O8 . 106.8(3) yes
O7 . P4 . O8 . 117.9(2) yes
C37 . P4 . C430 . 106.1(4) yes
O7 . P4 . C430 . 105.3(2) yes
O8 . P4 . C430 . 111.5(5) yes
C37 . P4 . O7 . 108.7(2) yes
C37 . P4 . O8 . 106.8(3) yes
O7 . P4 . O8 . 117.9(2) yes
C37 . P4 . C431 . 107.6(4) yes
O7 . P4 . C431 . 108.0(3) yes
O8 . P4 . C431 . 107.5(2) yes
C55 . P5 . C49 . 107.6(3) yes
C55 . P5 . O9 . 108.0(2) yes
C49 . P5 . O9 . 106.9(2) yes
C55 . P5 . O10 . 105.9(2) yes
C49 . P5 . O10 . 110.9(3) yes
O9 . P5 . O10 . 117.2(2) yes
O3 . Ti1 . O1 . 80.62(16) yes
O3 . Ti1 . O121 . 86.7(2) yes
O1 . Ti1 . O121 . 150.4(3) yes
O3 . Ti1 . O110 . 147.6(4) yes
O1 . Ti1 . O110 . 85.8(4) yes
O121 . Ti1 . O110 . 91.0(4) yes
O3 . Ti1 . O131 . 111.1(9) yes
O1 . Ti1 . O131 . 99.2(11) yes
O121 . Ti1 . O131 . 110.3(11) yes
O110 . Ti1 . O131 . 100.0(10) yes
O3 . Ti1 . O1 . 80.62(16) yes
O3 . Ti1 . O120 . 86.2(7) yes
O1 . Ti1 . O120 . 165.1(8) yes
O3 . Ti1 . O110 . 147.6(4) yes
O1 . Ti1 . O110 . 85.8(4) yes
O120 . Ti1 . O110 . 109.1(9) yes
O3 . Ti1 . O131 . 111.1(9) yes
O1 . Ti1 . O131 . 99.2(11) yes
O120 . Ti1 . O131 . 79.1(13) yes
O110 . Ti1 . O131 . 100.0(10) yes
O3 . Ti1 . O1 . 80.62(16) yes
O3 . Ti1 . O121 . 86.7(2) yes
O1 . Ti1 . O121 . 150.4(3) yes
O3 . Ti1 . O111 . 137.2(8) yes
O1 . Ti1 . O111 . 89.8(8) yes
O121 . Ti1 . O111 . 81.5(8) yes
O3 . Ti1 . O131 . 111.1(9) yes
O1 . Ti1 . O131 . 99.2(11) yes
O121 . Ti1 . O131 . 110.3(11) yes
O111 . Ti1 . O131 . 111.6(12) yes
O3 . Ti1 . O1 . 80.62(16) yes
O3 . Ti1 . O120 . 86.2(7) yes
O1 . Ti1 . O120 . 165.1(8) yes
O3 . Ti1 . O111 . 137.2(8) yes
O1 . Ti1 . O111 . 89.8(8) yes
O120 . Ti1 . O111 . 104.6(11) yes
O3 . Ti1 . O131 . 111.1(9) yes
O1 . Ti1 . O131 . 99.2(11) yes
O120 . Ti1 . O131 . 79.1(13) yes
O111 . Ti1 . O131 . 111.6(12) yes
O3 . Ti1 . O1 . 80.62(16) yes
O3 . Ti1 . O121 . 86.7(2) yes
O1 . Ti1 . O121 . 150.4(3) yes
O3 . Ti1 . O110 . 147.6(4) yes
O1 . Ti1 . O110 . 85.8(4) yes
O121 . Ti1 . O110 . 91.0(4) yes
O3 . Ti1 . O130 . 109.1(3) yes
O1 . Ti1 . O130 . 99.6(4) yes
O121 . Ti1 . O130 . 109.8(5) yes
O110 . Ti1 . O130 . 102.1(4) yes
O3 . Ti1 . O1 . 80.62(16) yes
O3 . Ti1 . O120 . 86.2(7) yes
O1 . Ti1 . O120 . 165.1(8) yes
O3 . Ti1 . O110 . 147.6(4) yes
O1 . Ti1 . O110 . 85.8(4) yes
O120 . Ti1 . O110 . 109.1(9) yes
O3 . Ti1 . O130 . 109.1(3) yes
O1 . Ti1 . O130 . 99.6(4) yes
O120 . Ti1 . O130 . 78.2(8) yes
O110 . Ti1 . O130 . 102.1(4) yes
O3 . Ti1 . O1 . 80.62(16) yes
O3 . Ti1 . O121 . 86.7(2) yes
O1 . Ti1 . O121 . 150.4(3) yes
O3 . Ti1 . O111 . 137.2(8) yes
O1 . Ti1 . O111 . 89.8(8) yes
O121 . Ti1 . O111 . 81.5(8) yes
O3 . Ti1 . O130 . 109.1(3) yes
O1 . Ti1 . O130 . 99.6(4) yes
O121 . Ti1 . O130 . 109.8(5) yes
O111 . Ti1 . O130 . 113.7(8) yes
O3 . Ti1 . O1 . 80.62(16) yes
O3 . Ti1 . O120 . 86.2(7) yes
O1 . Ti1 . O120 . 165.1(8) yes
O3 . Ti1 . O111 . 137.2(8) yes
O1 . Ti1 . O111 . 89.8(8) yes
O120 . Ti1 . O111 . 104.6(11) yes
O3 . Ti1 . O130 . 109.1(3) yes
O1 . Ti1 . O130 . 99.6(4) yes
O120 . Ti1 . O130 . 78.2(8) yes
O111 . Ti1 . O130 . 113.7(8) yes
O7 . Ti2 . O4 . 85.01(15) yes
O7 . Ti2 . O2 . 84.37(16) yes
O4 . Ti2 . O2 . 88.95(15) yes
O7 . Ti2 . O9 . 87.61(16) yes
O4 . Ti2 . O9 . 91.33(16) yes
O2 . Ti2 . O9 . 171.92(18) yes
O7 . Ti2 . O5 . 88.79(16) yes
O4 . Ti2 . O5 . 173.10(18) yes
O2 . Ti2 . O5 . 87.42(16) yes
O9 . Ti2 . O5 . 91.44(16) yes
O7 . Ti2 . O14 . 175.26(18) yes
O4 . Ti2 . O14 . 90.32(17) yes
O2 . Ti2 . O14 . 94.72(18) yes
O9 . Ti2 . O14 . 93.36(18) yes
O5 . Ti2 . O14 . 95.82(18) yes
O6 . Ti3 . O10 . 84.34(15) yes
O6 . Ti3 . O8 . 86.01(15) yes
O10 . Ti3 . O8 . 81.92(15) yes
O6 . Ti3 . O17 . 86.33(17) yes
O10 . Ti3 . O17 . 88.76(17) yes
O8 . Ti3 . O17 . 168.47(18) yes
O6 . Ti3 . O15 . 88.06(17) yes
O10 . Ti3 . O15 . 170.06(16) yes
O8 . Ti3 . O15 . 91.19(17) yes
O17 . Ti3 . O15 . 97.15(18) yes
O6 . Ti3 . O16 . 174.54(17) yes
O10 . Ti3 . O16 . 90.57(17) yes
O8 . Ti3 . O16 . 91.34(17) yes
O17 . Ti3 . O16 . 95.54(19) yes
O15 . Ti3 . O16 . 96.77(19) yes
P4 . C430 . C480 . 120.74(6) yes
P4 . C430 . C441 . 120.75(6) yes
C480 . C430 . C441 . 118.47(6) yes
P4 . C431 . C481 . 120.75(6) yes
P4 . C431 . C440 . 120.72(6) yes
C481 . C431 . C440 . 118.46(6) yes
C430 . C480 . C470 . 120.64(6) yes
C430 . C480 . H4801 . 119.3 no
C470 . C480 . H4801 . 120.1 no
C431 . C481 . C471 . 120.63(6) yes
C431 . C481 . H4811 . 119.7 no
C471 . C481 . H4811 . 119.6 no
C431 . C440 . C450 . 120.65(6) yes
C431 . C440 . H4401 . 119.4 no
C450 . C440 . H4401 . 119.9 no
C430 . C441 . C451 . 120.62(6) yes
C430 . C441 . H4411 . 119.1 no
C451 . C441 . H4411 . 120.3 no
C480 . C470 . C461 . 119.04(6) yes
C480 . C470 . H4701 . 120.3 no
C461 . C470 . H4701 . 120.6 no
C481 . C471 . C460 . 119.03(6) yes
C481 . C471 . H4711 . 120.3 no
C460 . C471 . H4711 . 120.6 no
C440 . C450 . C460 . 119.05(6) yes
C440 . C450 . H4501 . 120.3 no
C460 . C450 . H4501 . 120.7 no
C441 . C451 . C461 . 119.03(6) yes
C441 . C451 . H4511 . 120.3 no
C461 . C451 . H4511 . 120.7 no
C471 . C460 . C450 . 121.99(6) yes
C471 . C460 . H4601 . 119.0 no
C450 . C460 . H4601 . 119.0 no
C470 . C461 . C451 . 121.99(6) yes
C470 . C461 . H4611 . 118.9 no
C451 . C461 . H4611 . 119.1 no
Ti1 . O120 . C641 . 153.4(12) yes
Ti1 . O121 . C640 . 154.5(4) yes
O121 . C640 . C650 . 110.26(7) yes
O121 . C640 . C660 . 110.25(7) yes
C650 . C640 . C660 . 113.25(7) yes
O121 . C640 . H6401 . 108.0 no
C650 . C640 . H6401 . 106.7 no
C660 . C640 . H6401 . 108.2 no
O120 . C641 . C651 . 110.26(7) yes
O120 . C641 . C661 . 110.26(7) yes
C651 . C641 . C661 . 113.26(7) yes
O120 . C641 . H6411 . 108.7 no
C651 . C641 . H6411 . 108.5 no
C661 . C641 . H6411 . 105.7 no
C640 . C650 . H6501 . 111.8 no
C640 . C650 . H6503 . 107.4 no
H6501 . C650 . H6503 . 109.5 no
C640 . C650 . H6502 . 107.9 no
H6501 . C650 . H6502 . 109.9 no
H6503 . C650 . H6502 . 110.3 no
C641 . C651 . H6511 . 111.7 no
C641 . C651 . H6513 . 105.4 no
H6511 . C651 . H6513 . 109.8 no
C641 . C651 . H6512 . 111.1 no
H6511 . C651 . H6512 . 109.5 no
H6513 . C651 . H6512 . 109.3 no
C640 . C660 . H6601 . 112.8 no
C640 . C660 . H6602 . 108.3 no
H6601 . C660 . H6602 . 109.0 no
C640 . C660 . H6603 . 107.9 no
H6601 . C660 . H6603 . 109.7 no
H6602 . C660 . H6603 . 109.0 no
C641 . C661 . H6611 . 112.4 no
C641 . C661 . H6613 . 107.6 no
H6611 . C661 . H6613 . 109.6 no
C641 . C661 . H6612 . 107.5 no
H6611 . C661 . H6612 . 109.9 no
H6613 . C661 . H6612 . 109.7 no
C611 . C620 . H6201 . 106.3 no
C611 . C620 . H6203 . 101.0 no
H6201 . C620 . H6203 . 106.4 no
C611 . C620 . H6202 . 107.7 no
H6201 . C620 . H6202 . 116.4 no
H6203 . C620 . H6202 . 117.4 no
C610 . C621 . H6211 . 109.2 no
C610 . C621 . H6212 . 106.1 no
H6211 . C621 . H6212 . 109.6 no
C610 . C621 . H6213 . 112.7 no
H6211 . C621 . H6213 . 109.9 no
H6212 . C621 . H6213 . 109.2 no
C610 . C630 . H6302 . 105.6 no
C610 . C630 . H6301 . 109.1 no
H6302 . C630 . H6301 . 109.9 no
C610 . C630 . H6303 . 111.4 no
H6302 . C630 . H6303 . 110.1 no
H6301 . C630 . H6303 . 110.6 no
C611 . C631 . H6312 . 103.7 no
C611 . C631 . H6311 . 112.6 no
H6312 . C631 . H6311 . 110.2 no
C611 . C631 . H6313 . 109.9 no
H6312 . C631 . H6313 . 110.7 no
H6311 . C631 . H6313 . 109.6 no
C621 . C610 . C630 . 113.26(7) yes
C621 . C610 . O110 . 110.25(7) yes
C630 . C610 . O110 . 110.25(7) yes
C621 . C610 . H6101 . 105.3 no
C630 . C610 . H6101 . 110.4 no
O110 . C610 . H6101 . 107.1 no
C620 . C611 . C631 . 113.26(7) yes
C620 . C611 . O111 . 110.26(7) yes
C631 . C611 . O111 . 110.26(7) yes
C620 . C611 . H6111 . 105.0 no
C631 . C611 . H6111 . 110.2 no
O111 . C611 . H6111 . 107.6 no
C610 . O110 . Ti1 . 137.3(7) yes
C611 . O111 . Ti1 . 142.2(16) yes
Ti1 . O130 . C670 . 134.2(6) yes
Ti1 . O131 . C671 . 135(2) yes
O130 . C670 . C691 . 110.29(7) yes
O130 . C670 . C680 . 110.29(7) yes
C691 . C670 . C680 . 113.29(7) yes
O130 . C670 . H6701 . 107.5 no
C691 . C670 . H6701 . 108.9 no
C680 . C670 . H6701 . 106.2 no
O131 . C671 . C690 . 110.27(7) yes
O131 . C671 . C681 . 110.28(7) yes
C690 . C671 . C681 . 113.27(7) yes
O131 . C671 . H6711 . 108.4 no
C690 . C671 . H6711 . 104.9 no
C681 . C671 . H6711 . 109.5 no
C671 . C690 . H6903 . 115.1 no
C671 . C690 . H6902 . 107.6 no
H6903 . C690 . H6902 . 109.7 no
C671 . C690 . H6901 . 104.9 no
H6903 . C690 . H6901 . 109.7 no
H6902 . C690 . H6901 . 109.7 no
C670 . C691 . H6911 . 109.7 no
C670 . C691 . H6913 . 108.1 no
H6911 . C691 . H6913 . 110.0 no
C670 . C691 . H6912 . 109.0 no
H6911 . C691 . H6912 . 109.7 no
H6913 . C691 . H6912 . 110.3 no
C670 . C680 . H6801 . 110.7 no
C670 . C680 . H6803 . 108.3 no
H6801 . C680 . H6803 . 110.6 no
C670 . C680 . H6802 . 106.7 no
H6801 . C680 . H6802 . 109.7 no
H6803 . C680 . H6802 . 110.7 no
C671 . C681 . H6811 . 107.6 no
C671 . C681 . H6812 . 105.7 no
H6811 . C681 . H6812 . 111.7 no
C671 . C681 . H6813 . 107.6 no
H6811 . C681 . H6813 . 112.3 no
H6812 . C681 . H6813 . 111.6 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C6 . H61 . O110 . 164.4(3) 0.933 2.449 3.357(14) yes
C6 . H61 . O111 . 165.4(3) 0.933 2.515 3.426(14) yes
C18 . H181 . O7 . 169.00 0.935 2.554 3.475(14) yes
C651 . H6511 . C54 2_566 128.7(7) 0.963 2.405 3.100(14) yes
C651 . H6513 . C680 . 136.9(7) 0.961 2.538 3.306(14) yes
C660 . H6613 . C650 . 138(2) 1.039 1.619 2.494(14) yes
C660 . H6613 . C651 . 152.5(18) 1.039 2.521 3.476(14) yes
C620 . H6201 . C660 . 151.1(6) 1.031 2.189 3.131(14) yes
C671 . H6711 . C8 . 147.8(6) 0.985 2.394 3.270(14) yes



# start Validation Reply Form


_vrf_PLAT413_3                   
;
PROBLEM: Short Inter XH3 .. XHn  H541 .H6511   1.90 Ang.  
RESPONSE: The short contact is between two disordered components
;
# end Validation Reply Form
