#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/67/4126701.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_4126701
loop_
_publ_author_name
'He, Yan-Ping'
'Yuan, Lv-Bing'
'Chen, Guang-Hui'
'Lin, Qi-Pu'
'Wang, Fei'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 Water Soluble and Ultra-Stable Ti4L6 Tetrahedron with Coordination
 Assembly Function.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b09463
_journal_year                    2017
_chemical_formula_sum            'C148 H98 N4 O38 Ti4'
_chemical_formula_weight         2731.90
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   38.4922(7)
_cell_length_b                   41.1905(6)
_cell_length_c                   50.5849(7)
_cell_measurement_reflns_used    8100
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      61.5430
_cell_measurement_theta_min      4.6320
_cell_volume                     80203(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.834
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       none
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.834
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            30870
_diffrn_reflns_point_group_measured_fraction_full 0.834
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         61.780
_diffrn_reflns_theta_min         3.495
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             22496
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         15141
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1389P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.1992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9582
_reflns_number_total             15141
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b09463_si_003.cif
_cod_data_source_block           PTC-101
_cod_depositor_comments
;

2021-08-29
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_database_code               4126701
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ti1 Ti 0.80124(2) 0.95818(2) 0.10215(2) 0.0736(2) Uani 1 1 d . . .
Ti2 Ti 0.96182(2) 0.94630(2) 0.22524(2) 0.06478(19) Uani 1 1 d . . .
O1 O 0.76787(7) 0.99343(7) 0.11289(5) 0.0923(8) Uani 1 1 d . . .
O2 O 0.74377(9) 1.03578(8) 0.13176(6) 0.1239(12) Uani 1 1 d . . .
O3 O 0.76555(8) 0.94719(7) 0.07415(4) 0.0871(7) Uani 1 1 d . . .
O4 O 0.82886(6) 0.97455(5) 0.12925(4) 0.0724(6) Uani 1 1 d . . .
O5 O 0.81890(7) 0.99024(6) 0.07531(5) 0.0831(7) Uani 1 1 d . . .
O6 O 0.93917(6) 0.96643(4) 0.19703(4) 0.0630(5) Uani 1 1 d . . .
O7 O 0.92264(6) 0.92490(4) 0.23867(4) 0.0623(5) Uani 1 1 d . U .
O8 O 0.97730(5) 0.91166(5) 0.20486(4) 0.0640(5) Uani 1 1 d . . .
O9 O 0.99443(7) 0.92898(6) 0.25298(4) 0.0801(6) Uani 1 1 d . . .
O10 O 1.00177(7) 0.97582(6) 0.21564(5) 0.0831(7) Uani 1 1 d . . .
O11 O 1.03740(8) 1.00691(7) 0.19355(6) 0.1033(8) Uani 1 1 d . . .
O12 O 1.03349(9) 0.89979(8) 0.27398(6) 0.1203(11) Uani 1 1 d . . .
O13 O 0.94996(7) 0.98078(5) 0.25180(5) 0.0783(6) Uani 1 1 d . . .
O14 O 0.92537(11) 1.00903(8) 0.28321(9) 0.1717(19) Uani 1 1 d . . .
O15 O 0.84901(9) 1.01400(7) 0.04407(6) 0.1222(11) Uani 1 1 d . . .
O16 O 0.83524(6) 0.93072(5) 0.08853(4) 0.0701(6) Uani 1 1 d . . .
O17 O 0.78024(6) 0.92558(6) 0.12170(4) 0.0745(6) Uani 1 1 d . . .
O18 O 0.72462(8) 0.92320(10) 0.05188(6) 0.1279(12) Uani 1 1 d . . .
O19 O 0.91642(10) 0.82896(7) 0.20146(5) 0.1159(11) Uani 1 1 d . . .
N1 N 0.74244(11) 0.96276(9) 0.01168(7) 0.1077(12) Uani 1 1 d . . .
H1A H 0.7281 0.9698 0.0234 0.129 Uiso 1 1 calc R U .
N2 N 0.94777(11) 0.79767(7) 0.23038(6) 0.0967(11) Uani 1 1 d . . .
C1 C 0.7313(2) 0.94257(13) -0.01069(12) 0.164(3) Uani 1 1 d . . .
H1B H 0.7067 0.9390 -0.0097 0.247 Uiso 1 1 calc R U .
H1C H 0.7368 0.9534 -0.0270 0.247 Uiso 1 1 calc R U .
H1D H 0.7432 0.9221 -0.0100 0.247 Uiso 1 1 calc R U .
C2 C 0.77877(16) 0.96984(17) 0.01249(11) 0.148(2) Uani 1 1 d . . .
H2A H 0.7837 0.9831 0.0277 0.222 Uiso 1 1 calc R U .
H2B H 0.7917 0.9499 0.0136 0.222 Uiso 1 1 calc R U .
H2C H 0.7853 0.9813 -0.0033 0.222 Uiso 1 1 calc R U .
C3 C 0.93607(13) 0.82513(10) 0.22038(9) 0.1016(14) Uani 1 1 d . . .
H3A H 0.9436 0.8440 0.2287 0.122 Uiso 1 1 calc R U .
C4 C 0.82882(9) 0.99984(8) 0.14631(6) 0.0683(9) Uani 1 1 d . . .
C5 C 0.97106(12) 0.79515(10) 0.25236(9) 0.0952(12) Uani 1 1 d . . .
H5A H 0.9758 0.7727 0.2559 0.143 Uiso 1 1 calc R U .
H5B H 0.9924 0.8061 0.2483 0.143 Uiso 1 1 calc R U .
H5C H 0.9606 0.8049 0.2676 0.143 Uiso 1 1 calc R U .
C6 C 0.9374(3) 0.76773(13) 0.21929(13) 0.246(6) Uani 1 1 d . . .
H6A H 0.9482 0.7503 0.2288 0.368 Uiso 1 1 calc R U .
H6B H 0.9126 0.7657 0.2204 0.368 Uiso 1 1 calc R U .
H6C H 0.9444 0.7669 0.2011 0.368 Uiso 1 1 calc R U .
C7 C 0.89873(8) 0.92989(7) 0.25777(5) 0.0574(7) Uani 1 1 d . U .
C8 C 0.84835(8) 0.91109(7) 0.28219(5) 0.0578(7) Uani 1 1 d . . .
C9 C 0.85026(9) 0.93956(8) 0.29850(6) 0.0687(9) Uani 1 1 d . . .
C11 C 0.86115(10) 0.93193(8) 0.07087(6) 0.0706(9) Uani 1 1 d . . .
C13 C 0.82041(9) 0.88970(8) 0.28650(7) 0.0699(8) Uani 1 1 d . . .
H13A H 0.8181 0.8715 0.2758 0.084 Uiso 1 1 calc R U .
C14 C 0.89994(9) 0.95882(7) 0.27324(6) 0.0695(8) Uani 1 1 d . . .
C15 C 0.87404(8) 0.90614(6) 0.26236(5) 0.0564(7) Uani 1 1 d . . .
C16 C 0.79976(10) 1.02149(9) 0.14675(6) 0.0773(10) Uani 1 1 d . . .
C17 C 1.00009(9) 0.86938(9) 0.13813(7) 0.0725(9) Uani 1 1 d . . .
C18 C 0.97871(9) 0.86827(8) 0.16308(6) 0.0697(8) Uani 1 1 d . . .
H18A H 0.9614 0.8513 0.1612 0.084 Uiso 1 1 calc R U .
H18B H 0.9665 0.8887 0.1648 0.084 Uiso 1 1 calc R U .
C19 C 0.94777(9) 0.98592(7) 0.17666(6) 0.0655(8) Uani 1 1 d . . .
C20 C 0.92250(9) 0.99321(7) 0.15805(6) 0.0680(8) Uani 1 1 d . . .
C21 C 0.85724(9) 1.00428(8) 0.16261(6) 0.0658(8) Uani 1 1 d . . .
C22 C 0.88240(9) 0.90531(8) 0.06813(6) 0.0722(9) Uani 1 1 d . . .
C23 C 0.88638(8) 0.98003(7) 0.16127(6) 0.0655(8) Uani 1 1 d . . .
H23A H 0.8858 0.9671 0.1773 0.079 Uiso 1 1 calc R U .
H23B H 0.8818 0.9655 0.1466 0.079 Uiso 1 1 calc R U .
C24 C 0.99702(9) 0.88502(8) 0.20838(6) 0.0663(8) Uani 1 1 d . . .
C25 C 0.8750 0.8750 0.24638(7) 0.0566(10) Uani 1 2 d S T P
H25A H 0.8750 0.8750 0.2280 0.068 Uiso 1 2 calc R U P
C26 C 1.03714(10) 0.82910(9) 0.21641(7) 0.0792(9) Uani 1 1 d . U .
C27 C 0.85699(10) 1.03053(8) 0.18092(6) 0.0730(9) Uani 1 1 d . . .
C28 C 0.82867(11) 1.05291(9) 0.18100(7) 0.0803(10) Uani 1 1 d . . .
C29 C 0.8750 0.8750 0.08397(8) 0.0706(12) Uani 1 2 d S T P
H29A H 0.8750 0.8750 0.1024 0.085 Uiso 1 2 calc R U P
C30 C 0.99876(9) 0.86217(8) 0.18856(6) 0.0676(8) Uani 1 1 d . . .
C31 C 0.98176(10) 0.99956(7) 0.17512(7) 0.0718(9) Uani 1 1 d . . .
C32 C 0.76891(11) 1.01694(10) 0.12982(7) 0.0936(13) Uani 1 1 d . . .
C33 C 1.00879(10) 0.99377(9) 0.19583(8) 0.0779(9) Uani 1 1 d . . .
C34 C 0.80107(11) 1.04768(9) 0.16386(7) 0.0846(11) Uani 1 1 d . . .
H34A H 0.7827 1.0624 0.1639 0.101 Uiso 1 1 calc R U .
C35 C 0.87596(10) 0.96223(8) 0.29346(7) 0.0745(9) Uani 1 1 d . . .
H35A H 0.8772 0.9806 0.3041 0.089 Uiso 1 1 calc R U .
C36 C 1.01613(9) 0.88100(8) 0.23259(7) 0.0737(9) Uani 1 1 d . . .
C37 C 0.79962(11) 0.92242(10) 0.32261(7) 0.0857(11) Uani 1 1 d . . .
H37A H 0.7836 0.9257 0.3361 0.103 Uiso 1 1 calc R U .
C38 C 0.91046(11) 0.90670(10) 0.04974(8) 0.0911(11) Uani 1 1 d . . .
C39 C 0.82536(11) 0.94358(10) 0.31885(7) 0.0801(10) Uani 1 1 d . . .
H39A H 0.8270 0.9615 0.3299 0.096 Uiso 1 1 calc R U .
C40 C 0.86604(10) 0.96063(9) 0.05558(7) 0.0812(10) Uani 1 1 d . . .
C41 C 1.02526(10) 0.89375(10) 0.13445(8) 0.0846(10) Uani 1 1 d . . .
C42 C 0.93143(11) 1.01278(9) 0.13589(7) 0.0830(10) Uani 1 1 d . . .
C43 C 1.01758(9) 0.83288(9) 0.19272(7) 0.0759(9) Uani 1 1 d . . .
C44 C 0.73586(11) 0.90254(11) 0.09434(8) 0.0875(11) Uani 1 1 d . . .
C45 C 0.88135(13) 1.06000(14) 0.21738(10) 0.1208(17) Uani 1 1 d . . .
H45A H 0.8986 1.0620 0.2301 0.145 Uiso 1 1 calc R U .
C46 C 0.79668(10) 0.89499(10) 0.30595(8) 0.0855(10) Uani 1 1 d . . .
H46A H 0.7784 0.8805 0.3083 0.103 Uiso 1 1 calc R U .
C47 C 1.05626(11) 0.80034(10) 0.22046(9) 0.0954(12) Uani 1 1 d . . .
H47A H 1.0699 0.7983 0.2355 0.115 Uiso 1 1 calc R U .
C48 C 1.01463(11) 0.90423(10) 0.25421(7) 0.0844(10) Uani 1 1 d . . .
C49 C 1.03593(9) 0.85348(10) 0.23521(8) 0.0821(10) Uani 1 1 d . U .
H49A H 1.0492 0.8511 0.2504 0.099 Uiso 1 1 calc R U .
C50 C 0.92612(12) 0.98440(10) 0.26929(9) 0.0932(12) Uani 1 1 d . . .
C51 C 0.71040(12) 0.87967(12) 0.09195(9) 0.1031(13) Uani 1 1 d . . .
H51A H 0.6968 0.8798 0.0768 0.124 Uiso 1 1 calc R U .
C52 C 0.74217(12) 0.92556(13) 0.07233(8) 0.0930(12) Uani 1 1 d . . .
C53 C 0.88285(11) 1.03491(11) 0.20024(7) 0.0941(12) Uani 1 1 d . . .
H53A H 0.9012 1.0203 0.2012 0.113 Uiso 1 1 calc R U .
C54 C 0.84367(12) 0.98998(9) 0.05841(8) 0.0865(11) Uani 1 1 d . . .
C55 C 0.82883(13) 1.07951(10) 0.19879(9) 0.0961(12) Uani 1 1 d . . .
H55A H 0.8109 1.0947 0.1982 0.115 Uiso 1 1 calc R U .
C56 C 1.03037(12) 0.91944(10) 0.15268(10) 0.0978(12) Uani 1 1 d . . .
H56A H 1.0166 0.9206 0.1678 0.117 Uiso 1 1 calc R U .
C57 C 1.03457(14) 0.77876(11) 0.17984(10) 0.1134(15) Uani 1 1 d . . .
H57A H 1.0333 0.7616 0.1680 0.136 Uiso 1 1 calc R U .
C58 C 0.96485(12) 1.02609(10) 0.13430(9) 0.0953(12) Uani 1 1 d . . .
C59 C 0.85479(14) 1.08310(13) 0.21661(11) 0.1156(16) Uani 1 1 d . . .
H59A H 0.8549 1.1007 0.2282 0.139 Uiso 1 1 calc R U .
C60 C 0.90828(12) 1.01824(11) 0.11491(8) 0.1002(13) Uani 1 1 d . . .
H60A H 0.8864 1.0087 0.1154 0.120 Uiso 1 1 calc R U .
C61 C 0.89233(13) 0.96132(11) 0.03714(9) 0.1055(14) Uani 1 1 d . . .
H61A H 0.8952 0.9797 0.0267 0.127 Uiso 1 1 calc R U .
C62 C 0.98943(12) 1.01953(10) 0.15437(8) 0.0916(11) Uani 1 1 d . . .
H62A H 1.0113 1.0290 0.1534 0.110 Uiso 1 1 calc R U .
C63 C 1.04614(11) 0.89362(12) 0.11099(10) 0.1038(13) Uani 1 1 d . . .
C64 C 1.07232(15) 0.91742(14) 0.10845(14) 0.135(2) Uani 1 1 d . . .
H64A H 1.0867 0.9169 0.0937 0.162 Uiso 1 1 calc R U .
C65 C 1.01679(12) 0.80653(10) 0.17485(8) 0.0950(12) Uani 1 1 d . . .
H65A H 1.0038 0.8082 0.1594 0.114 Uiso 1 1 calc R U .
C66 C 1.07719(16) 0.94128(15) 0.12700(15) 0.146(2) Uani 1 1 d . . .
H66A H 1.0951 0.9563 0.1251 0.175 Uiso 1 1 calc R U .
C67 C 0.93564(12) 0.88143(11) 0.04745(9) 0.1067(14) Uani 1 1 d . . .
H67A H 0.9345 0.8634 0.0585 0.128 Uiso 1 1 calc R U .
C68 C 0.91496(13) 0.93476(12) 0.03376(9) 0.1107(15) Uani 1 1 d . . .
C69 C 1.05504(13) 0.77571(12) 0.20286(10) 0.1089(14) Uani 1 1 d . . .
H69A H 1.0676 0.7568 0.2059 0.131 Uiso 1 1 calc R U .
C70 C 1.05539(15) 0.94277(12) 0.14840(12) 0.1261(18) Uani 1 1 d . . .
H70A H 1.0575 0.9599 0.1603 0.151 Uiso 1 1 calc R U .
C71 C 0.94208(17) 0.93547(16) 0.01444(12) 0.149(2) Uani 1 1 d . . .
H71A H 0.9447 0.9534 0.0035 0.179 Uiso 1 1 calc R U .
C72 C 0.91742(15) 1.03758(15) 0.09352(10) 0.133(2) Uani 1 1 d . . .
H72A H 0.9016 1.0411 0.0799 0.159 Uiso 1 1 calc R U .
C73 C 0.96387(18) 0.91002(18) 0.01217(14) 0.168(3) Uani 1 1 d . . .
H73A H 0.9809 0.9101 -0.0009 0.202 Uiso 1 1 calc R U .
C74 C 0.97380(15) 1.04637(14) 0.11202(11) 0.1280(18) Uani 1 1 d . . .
H74A H 0.9957 1.0558 0.1110 0.154 Uiso 1 1 calc R U .
C75 C 0.96114(16) 0.88370(15) 0.02921(13) 0.144(2) Uani 1 1 d . . .
H75A H 0.9774 0.8671 0.0280 0.172 Uiso 1 1 calc R U .
C76 C 0.95017(17) 1.05162(17) 0.09254(12) 0.152(2) Uani 1 1 d . . .
H76A H 0.9560 1.0648 0.0783 0.182 Uiso 1 1 calc R U .
C77 C 0.75590(10) 0.90315(10) 0.11820(6) 0.0741(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O17 Ti1 O4 96.81(10) . .
O17 Ti1 O16 93.65(10) . .
O4 Ti1 O16 95.22(10) . .
O17 Ti1 O1 95.76(11) . .
O4 Ti1 O1 84.52(10) . .
O16 Ti1 O1 170.55(11) . .
O17 Ti1 O5 169.37(11) . .
O4 Ti1 O5 93.81(10) . .
O16 Ti1 O5 84.93(9) . .
O1 Ti1 O5 85.66(11) . .
O17 Ti1 O3 85.13(12) . .
O4 Ti1 O3 169.73(10) . .
O16 Ti1 O3 94.71(10) . .
O1 Ti1 O3 85.25(10) . .
O5 Ti1 O3 84.49(11) . .
O8 Ti2 O6 93.82(9) . .
O8 Ti2 O7 95.62(9) . .
O6 Ti2 O7 96.33(9) . .
O8 Ti2 O13 170.85(9) . .
O6 Ti2 O13 95.24(9) . .
O7 Ti2 O13 84.67(9) . .
O8 Ti2 O9 85.11(9) . .
O6 Ti2 O9 168.94(10) . .
O7 Ti2 O9 94.73(10) . .
O13 Ti2 O9 85.75(10) . .
O8 Ti2 O10 94.86(10) . .
O6 Ti2 O10 84.50(10) . .
O7 Ti2 O10 169.40(10) . .
O13 Ti2 O10 84.73(10) . .
O9 Ti2 O10 84.62(10) . .
C32 O1 Ti1 134.3(2) . .
C52 O3 Ti1 133.5(2) . .
C4 O4 Ti1 138.4(2) . .
C54 O5 Ti1 134.1(2) . .
C19 O6 Ti2 137.3(2) . .
C7 O7 Ti2 137.43(18) . .
C24 O8 Ti2 137.16(19) . .
C48 O9 Ti2 133.8(2) . .
C33 O10 Ti2 134.4(2) . .
C50 O13 Ti2 134.9(2) . .
C11 O16 Ti1 138.4(2) . .
C77 O17 Ti1 137.8(2) . .
C2 N1 C1 115.0(5) . .
C3 N2 C6 120.0(4) . .
C3 N2 C5 125.0(4) . .
C6 N2 C5 114.9(3) . .
O19 C3 N2 128.2(5) . .
O4 C4 C21 118.8(3) . .
O4 C4 C16 119.4(3) . .
C21 C4 C16 121.8(3) . .
O7 C7 C15 118.7(2) . .
O7 C7 C14 119.8(3) . .
C15 C7 C14 121.4(3) . .
C13 C8 C15 123.4(3) . .
C13 C8 C9 117.5(3) . .
C15 C8 C9 119.1(3) . .
C35 C9 C39 122.6(3) . .
C35 C9 C8 118.8(3) . .
C39 C9 C8 118.6(4) . .
O16 C11 C22 118.7(3) . .
O16 C11 C40 119.4(3) . .
C22 C11 C40 121.9(3) . .
C46 C13 C8 121.7(3) . .
C35 C14 C7 117.9(3) . .
C35 C14 C50 119.0(3) . .
C7 C14 C50 123.1(3) . .
C7 C15 C8 119.6(2) . .
C7 C15 C25 119.5(2) . .
C8 C15 C25 120.9(3) . .
C34 C16 C4 117.9(3) . .
C34 C16 C32 119.4(3) . .
C4 C16 C32 122.7(3) . .
C77 C17 C41 119.7(3) 2_665 .
C77 C17 C18 119.8(3) 2_665 .
C41 C17 C18 120.5(3) . .
C17 C18 C30 115.9(3) . .
O6 C19 C20 118.4(3) . .
O6 C19 C31 120.1(3) . .
C20 C19 C31 121.4(3) . .
C19 C20 C42 119.2(3) . .
C19 C20 C23 119.9(3) . .
C42 C20 C23 120.9(3) . .
C4 C21 C27 118.9(3) . .
C4 C21 C23 118.4(3) . .
C27 C21 C23 122.6(3) . .
C11 C22 C38 119.0(3) . .
C11 C22 C29 119.5(3) . .
C38 C22 C29 121.5(3) . .
C20 C23 C21 117.1(3) . .
O8 C24 C30 119.2(3) . .
O8 C24 C36 119.7(3) . .
C30 C24 C36 121.1(3) . .
C15 C25 C15 115.6(3) 2_665 .
C49 C26 C47 121.9(3) . .
C49 C26 C43 118.8(3) . .
C47 C26 C43 119.3(4) . .
C53 C27 C21 123.0(3) . .
C53 C27 C28 117.1(3) . .
C21 C27 C28 119.8(3) . .
C34 C28 C55 121.3(4) . .
C34 C28 C27 118.8(3) . .
C55 C28 C27 119.8(4) . .
C22 C29 C22 115.9(4) . 2_665
C24 C30 C43 119.8(3) . .
C24 C30 C18 118.6(3) . .
C43 C30 C18 121.5(3) . .
C62 C31 C19 118.6(4) . .
C62 C31 C33 118.9(4) . .
C19 C31 C33 122.5(3) . .
O2 C32 O1 119.7(4) . .
O2 C32 C16 120.1(4) . .
O1 C32 C16 120.3(3) . .
O11 C33 O10 121.2(4) . .
O11 C33 C31 119.1(4) . .
O10 C33 C31 119.7(3) . .
C16 C34 C28 122.6(3) . .
C9 C35 C14 123.0(3) . .
C49 C36 C24 117.5(3) . .
C49 C36 C48 119.5(3) . .
C24 C36 C48 123.0(3) . .
C39 C37 C46 119.8(3) . .
C68 C38 C67 117.7(4) . .
C68 C38 C22 119.7(4) . .
C67 C38 C22 122.5(4) . .
C37 C39 C9 122.0(3) . .
C61 C40 C11 118.8(3) . .
C61 C40 C54 118.2(3) . .
C11 C40 C54 123.0(3) . .
C17 C41 C56 122.8(3) . .
C17 C41 C63 119.5(4) . .
C56 C41 C63 117.6(4) . .
C58 C42 C60 118.5(3) . .
C58 C42 C20 119.3(4) . .
C60 C42 C20 122.2(4) . .
C65 C43 C26 117.8(3) . .
C65 C43 C30 123.1(3) . .
C26 C43 C30 119.1(3) . .
C51 C44 C77 118.3(4) . .
C51 C44 C52 119.5(4) . .
C77 C44 C52 122.2(4) . .
C53 C45 C59 122.3(5) . .
C13 C46 C37 120.3(4) . .
C69 C47 C26 121.2(4) . .
O12 C48 O9 120.5(4) . .
O12 C48 C36 118.9(4) . .
O9 C48 C36 120.7(3) . .
C36 C49 C26 123.5(3) . .
O14 C50 O13 120.4(4) . .
O14 C50 C14 119.6(4) . .
O13 C50 C14 120.0(3) . .
C44 C51 C63 123.2(4) . 2_665
O18 C52 O3 120.1(4) . .
O18 C52 C44 119.2(5) . .
O3 C52 C44 120.7(4) . .
C45 C53 C27 120.9(4) . .
O15 C54 O5 120.4(3) . .
O15 C54 C40 119.6(4) . .
O5 C54 C40 120.0(3) . .
C59 C55 C28 120.7(4) . .
C70 C56 C41 121.0(4) . .
C65 C57 C69 120.7(5) . .
C42 C58 C62 119.9(3) . .
C42 C58 C74 119.4(4) . .
C62 C58 C74 120.7(4) . .
C55 C59 C45 119.0(4) . .
C72 C60 C42 121.3(5) . .
C40 C61 C68 121.4(4) . .
C31 C62 C58 121.5(4) . .
C51 C63 C64 123.2(5) 2_665 .
C51 C63 C41 118.5(4) 2_665 .
C64 C63 C41 118.2(5) . .
C66 C64 C63 122.2(5) . .
C57 C65 C43 121.2(4) . .
C64 C66 C70 119.2(5) . .
C75 C67 C38 119.9(5) . .
C61 C68 C38 119.2(4) . .
C61 C68 C71 121.2(4) . .
C38 C68 C71 119.6(4) . .
C47 C69 C57 119.8(4) . .
C66 C70 C56 121.4(5) . .
C73 C71 C68 119.8(5) . .
C76 C72 C60 119.8(5) . .
C71 C73 C75 120.5(5) . .
C76 C74 C58 119.9(5) . .
C67 C75 C73 122.2(5) . .
C74 C76 C72 121.1(5) . .
O17 C77 C17 119.0(3) . 2_665
O17 C77 C44 120.3(4) . .
C17 C77 C44 120.7(4) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O17 1.853(3) .
Ti1 O4 1.861(2) .
Ti1 O16 1.862(2) .
Ti1 O1 2.013(2) .
Ti1 O5 2.012(3) .
Ti1 O3 2.024(3) .
Ti2 O8 1.858(2) .
Ti2 O6 1.867(2) .
Ti2 O7 1.874(2) .
Ti2 O13 2.008(2) .
Ti2 O9 2.013(2) .
Ti2 O10 2.020(3) .
O1 C32 1.293(4) .
O2 C32 1.244(4) .
O3 C52 1.270(5) .
O4 C4 1.353(4) .
O5 C54 1.281(5) .
O6 C19 1.347(4) .
O7 C7 1.350(3) .
O8 C24 1.346(4) .
O9 C48 1.283(4) .
O10 C33 1.274(4) .
O11 C33 1.233(4) .
O12 C48 1.249(4) .
O13 C50 1.283(5) .
O14 C50 1.235(4) .
O15 C54 1.244(4) .
O16 C11 1.340(4) .
O17 C77 1.328(4) .
O18 C52 1.239(5) .
O19 C3 1.230(5) .
N1 C2 1.429(7) .
N1 C1 1.468(6) .
N2 C3 1.318(5) .
N2 C6 1.412(6) .
N2 C5 1.432(5) .
C4 C21 1.382(5) .
C4 C16 1.431(4) .
C7 C15 1.383(4) .
C7 C14 1.427(4) .
C8 C13 1.407(5) .
C8 C15 1.423(4) .
C8 C9 1.436(4) .
C9 C35 1.384(5) .
C9 C39 1.416(5) .
C11 C22 1.375(4) .
C11 C40 1.425(5) .
C13 C46 1.360(5) .
C14 C35 1.385(5) .
C14 C50 1.472(5) .
C15 C25 1.517(3) .
C16 C34 1.384(5) .
C16 C32 1.476(6) .
C17 C77 1.389(5) 2_665
C17 C41 1.407(5) .
C17 C18 1.507(5) .
C18 C30 1.523(4) .
C19 C20 1.387(5) .
C19 C31 1.426(5) .
C20 C42 1.423(5) .
C20 C23 1.501(5) .
C21 C27 1.424(5) .
C21 C23 1.504(4) .
C22 C38 1.426(5) .
C22 C29 1.511(4) .
C24 C30 1.377(4) .
C24 C36 1.438(4) .
C25 C15 1.517(3) 2_665
C26 C49 1.384(5) .
C26 C47 1.410(5) .
C26 C43 1.424(5) .
C27 C53 1.406(5) .
C27 C28 1.428(5) .
C28 C34 1.388(6) .
C28 C55 1.418(5) .
C29 C22 1.511(4) 2_665
C30 C43 1.423(5) .
C31 C62 1.366(5) .
C31 C33 1.496(5) .
C36 C49 1.372(5) .
C36 C48 1.454(5) .
C37 C39 1.333(6) .
C37 C46 1.414(5) .
C38 C68 1.421(6) .
C38 C67 1.427(6) .
C40 C61 1.377(5) .
C40 C54 1.491(5) .
C41 C56 1.417(6) .
C41 C63 1.433(6) .
C42 C58 1.401(6) .
C42 C60 1.404(6) .
C43 C65 1.413(5) .
C44 C51 1.365(6) .
C44 C77 1.433(5) .
C44 C52 1.482(6) .
C45 C53 1.351(6) .
C45 C59 1.397(7) .
C47 C69 1.350(6) .
C51 C63 1.383(6) 2_665
C55 C59 1.354(6) .
C56 C70 1.378(6) .
C57 C65 1.357(5) .
C57 C69 1.412(6) .
C58 C62 1.414(6) .
C58 C74 1.445(6) .
C60 C72 1.389(6) .
C61 C68 1.409(6) .
C63 C51 1.383(6) 2_665
C63 C64 1.412(7) .
C64 C66 1.372(8) .
C66 C70 1.371(8) .
C67 C75 1.351(6) .
C68 C71 1.430(7) .
C71 C73 1.347(8) .
C72 C76 1.388(8) .
C73 C75 1.389(8) .
C74 C76 1.358(8) .
C77 C17 1.390(5) 2_665
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.002 -0.005 -0.002 38710.7 4678.2
