#------------------------------------------------------------------------------
#$Date: 2019-06-08 03:25:03 +0300 (Sat, 08 Jun 2019) $
#$Revision: 215765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551285.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1551285
loop_
_publ_author_name
'Kraemer, Tobias'
'Tuna, Floriana'
'Pike, Sebastian D.'
_publ_section_title
;
 Photo-redox reactivity of titanium-oxo clusters: mechanistic insight into
 a two-electron intramolecular process, and structural characterisation of
 mixed-valent Ti(III)/Ti(IV) products
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC01241A
_journal_year                    2019
_chemical_compound_source        'Uni Cambridge, Chem dept, Lab 301'
_chemical_formula_moiety         'C21 H43 O5 P1 Ti1'
_chemical_formula_sum            'C21 H43 O5 P Ti'
_chemical_formula_weight         454.44
_chemical_name_systematic        '[Ti(OiPr)3(Cy2PO2)]2'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2017-03-15
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2019-03-09 deposited with the CCDC.    2019-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                92.5897(7)
_cell_angle_beta                 100.6998(7)
_cell_angle_gamma                93.1673(9)
_cell_formula_units_Z            4
_cell_length_a                   13.6325(2)
_cell_length_b                   13.7555(2)
_cell_length_c                   14.7582(2)
_cell_measurement_reflns_used    21549
_cell_measurement_temperature    180
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     2710.88(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37059
_diffrn_reflns_theta_full        25.234
_diffrn_reflns_theta_max         27.428
_diffrn_reflns_theta_min         1.485
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984.000
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12073
_refine_ls_number_restraints     1156
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.0036598
_refine_ls_shift/su_mean         0.0001719
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 2.18P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1404
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1403
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                8638
_reflns_number_total             12120
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.37
_oxford_diffrn_Wilson_scale      5.45
_oxford_refine_ls_r_factor_ref   0.0866
_oxford_refine_ls_scale          0.4879(6)
_oxford_reflns_number_all        12076
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'SP_K3_0001 At 11:26 on 15/ 2'
_cod_data_source_file            c9sc01241a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2710.88(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C21 H43 O5 P1 Ti1'
_cod_database_code               1551285
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_disorder_assembly
_atom_site_disorder_group
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
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_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_bond_atom_site_label_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_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_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
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-1 -2 2 x
