#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:08:40 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/33/4003348.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_4003348
loop_
_publ_author_name
'Fang, Wei-Hui'
'Wang, Jian-Fang'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 Titanium--Oxo Cluster Based Precise Assembly for Multidimensional
 Materials
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2681
_journal_paper_doi               10.1021/acs.chemmater.7b00324
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'C104 H172 Cu4 I4 N8 O48 P4 Ti12'
_chemical_formula_weight         3762.94
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.870(10)
_cell_angle_beta                 103.892(8)
_cell_angle_gamma                103.725(8)
_cell_formula_units_Z            2
_cell_length_a                   13.527(3)
_cell_length_b                   25.847(6)
_cell_length_c                   26.657(6)
_cell_measurement_reflns_used    16595
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5399
_cell_measurement_theta_min      2.4811
_cell_volume                     8566(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  mercury
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65373
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.9000
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.3000
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1629
_refine_ls_number_reflns         28876
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0860P)²+51.0283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2277
_reflns_number_gt                21085
_reflns_number_total             28876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b00324_si_002.cif
_cod_data_source_block           PTC-35
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4003348
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ti9 Ti 0.51685(15) 0.12140(6) 0.54975(6) 0.0535(4) Uani 1 1 d .
Ti10 Ti 1.10039(14) 0.08117(7) 0.08526(6) 0.0542(4) Uani 1 1 d .
Ti11 Ti 0.66289(13) 0.07559(6) 0.49156(6) 0.0507(4) Uani 1 1 d .
Ti12 Ti 0.36642(13) 0.03510(7) 0.45032(6) 0.0512(4) Uani 1 1 d .
Ti13 Ti 1.38313(13) 0.42596(6) 0.42986(6) 0.0518(4) Uani 1 1 d .
Ti14 Ti 0.84650(14) -0.03206(7) 0.03029(7) 0.0541(4) Uani 1 1 d .
Ti15 Ti 1.36135(13) 0.55552(6) 0.50330(7) 0.0573(4) Uani 1 1 d .
Ti16 Ti 1.05295(16) -0.03626(7) 0.10856(7) 0.0589(4) Uani 1 1 d .
Ti17 Ti 1.29231(14) 0.43833(7) 0.52559(7) 0.0607(4) Uani 1 1 d .
Ti18 Ti 0.49027(18) 0.47251(8) 0.08136(8) 0.0739(5) Uani 1 1 d .
Ti19 Ti 0.50100(19) 0.40325(8) -0.05067(8) 0.0761(6) Uani 1 1 d .
Ti20 Ti 0.69082(18) 0.45797(9) 0.05249(9) 0.0801(6) Uani 1 1 d .
Cu5 Cu 0.67207(12) 0.24126(6) 0.29369(5) 0.0704(4) Uani 1 1 d .
Cu6 Cu 0.68309(11) 0.24288(5) 0.19620(5) 0.0698(3) Uani 1 1 d .
Cu7 Cu 0.81434(12) 0.20075(5) 0.25520(5) 0.0705(4) Uani 1 1 d .
Cu8 Cu 0.84358(11) 0.30495(5) 0.28391(5) 0.0699(3) Uani 1 1 d .
I1 I 0.87094(6) 0.24791(3) 0.35772(2) 0.06387(18) Uani 1 1 d .
I2 I 0.65473(6) 0.32939(3) 0.25621(3) 0.06649(19) Uani 1 1 d .
I3 I 0.59984(6) 0.14957(3) 0.22026(3) 0.0779(2) Uani 1 1 d .
I4 I 0.88592(6) 0.26364(3) 0.19449(3) 0.0736(2) Uani 1 1 d .
P P 0.2896(3) 0.42046(13) -0.02254(14) 0.0804(9) Uani 1 1 d .
P21 P 0.5080(2) -0.01725(10) 0.38860(9) 0.0528(5) Uani 1 1 d .
P22 P 1.4619(2) 0.54440(10) 0.40421(10) 0.0609(6) Uani 1 1 d .
P23 P 0.8885(2) 0.08585(10) 0.00107(10) 0.0561(6) Uani 1 1 d .
C1 C 0.9377(11) 0.4183(5) 0.2847(5) 0.087(4) Uani 1 1 d .
H1 H 0.8895 0.4077 0.2501 0.105 Uiso 1 1 calc R
C2 C 0.9989(11) 0.4716(5) 0.3031(6) 0.102(5) Uani 1 1 d .
H2 H 0.9929 0.4963 0.2804 0.122 Uiso 1 1 calc R
C3 C 1.0725(7) 0.4519(4) 0.3808(4) 0.062(2) Uani 1 1 d .
C3BA C 0.8571(13) 0.0484(5) 0.2747(6) 0.098(5) Uani 1 1 d .
H3BA H 0.8365 0.0249 0.2968 0.118 Uiso 1 1 calc R
C4 C 1.0122(7) 0.3990(4) 0.3621(4) 0.057(2) Uani 1 1 d .
H4 H 1.0193 0.3738 0.3842 0.068 Uiso 1 1 calc R
C5 C 1.1547(7) 0.4711(4) 0.4343(4) 0.061(3) Uani 1 1 d .
C6 C 1.4204(11) 0.5663(5) 0.3443(4) 0.081(3) Uani 1 1 d .
C7 C 1.4864(16) 0.5823(8) 0.3154(6) 0.125(6) Uani 1 1 d .
H7 H 1.5580 0.5815 0.3273 0.151 Uiso 1 1 calc R
C8 C 1.455(3) 0.5996(11) 0.2698(9) 0.171(10) Uani 1 1 d U
H8 H 1.5055 0.6133 0.2520 0.205 Uiso 1 1 calc R
C9 C 1.355(3) 0.5970(13) 0.2511(10) 0.184(13) Uani 1 1 d U
H9 H 1.3327 0.6076 0.2186 0.220 Uiso 1 1 calc R
C10 C 1.285(2) 0.5806(9) 0.2748(10) 0.172(11) Uani 1 1 d .
H10 H 1.2124 0.5787 0.2595 0.206 Uiso 1 1 calc R
C11 C 1.3156(14) 0.5648(7) 0.3252(7) 0.126(6) Uani 1 1 d .
H11 H 1.2657 0.5541 0.3441 0.151 Uiso 1 1 calc R
C12 C 1.2818(12) 0.5425(7) 0.6013(6) 0.102(4) Uani 1 1 d .
H12 H 1.3138 0.5825 0.6049 0.122 Uiso 1 1 calc R
C13 C 1.3447(17) 0.5291(9) 0.6501(6) 0.149(8) Uani 1 1 d .
H13A H 1.3211 0.4897 0.6477 0.223 Uiso 1 1 calc R
H13B H 1.3334 0.5487 0.6817 0.223 Uiso 1 1 calc R
H13C H 1.4205 0.5401 0.6524 0.223 Uiso 1 1 calc R
C14 C 1.1676(19) 0.5352(12) 0.5923(11) 0.222(14) Uani 1 1 d .
H14A H 1.1299 0.4961 0.5832 0.332 Uiso 1 1 calc R
H14B H 1.1414 0.5519 0.5631 0.332 Uiso 1 1 calc R
H14C H 1.1551 0.5528 0.6246 0.332 Uiso 1 1 calc R
C15 C 1.116(2) 0.3767(15) 0.5775(14) 0.229(14) Uani 1 1 d DU
H15 H 1.0730 0.4007 0.5882 0.275 Uiso 1 1 calc R
C16 C 1.172(4) 0.359(2) 0.614(2) 0.42(3) Uiso 1 1 d .
H16A H 1.1613 0.3733 0.6485 0.632 Uiso 1 1 d R
H16B H 1.2468 0.3725 0.6162 0.632 Uiso 1 1 d R
H16C H 1.1492 0.3193 0.6061 0.632 Uiso 1 1 d R
C17 C 1.060(4) 0.325(3) 0.545(2) 0.37(3) Uiso 1 1 d .
C18 C 1.2932(11) 0.3236(5) 0.4685(7) 0.099(4) Uani 1 1 d .
H18 H 1.3210 0.3139 0.4378 0.119 Uiso 1 1 calc R
C19 C 1.3571(18) 0.3073(7) 0.5086(10) 0.176(10) Uani 1 1 d .
H19A H 1.3657 0.3307 0.5429 0.263 Uiso 1 1 calc R
H19B H 1.4268 0.3107 0.5026 0.263 Uiso 1 1 calc R
H19C H 1.3237 0.2692 0.5084 0.263 Uiso 1 1 calc R
C20 C 1.1765(13) 0.2958(6) 0.4457(9) 0.159(9) Uani 1 1 d .
H20A H 1.1604 0.2591 0.4529 0.239 Uiso 1 1 calc R
H20B H 1.1560 0.2929 0.4073 0.239 Uiso 1 1 calc R
H20C H 1.1367 0.3171 0.4620 0.239 Uiso 1 1 calc R
C21 C 1.265(2) 0.3621(9) 0.3156(7) 0.194(13) Uani 1 1 d .
H21 H 1.3330 0.3707 0.3061 0.233 Uiso 1 1 calc R
C22 C 1.200(2) 0.3822(13) 0.2836(7) 0.203(12) Uani 1 1 d .
C23 C 1.224(3) 0.3008(17) 0.3031(15) 0.265(16) Uiso 1 1 d .
C24 C 1.2237(15) 0.6328(8) 0.4893(8) 0.137(7) Uani 1 1 d .
H24 H 1.1595 0.6003 0.4765 0.165 Uiso 1 1 calc R
C25 C 1.235(2) 0.6503(11) 0.4427(12) 0.214(14) Uani 1 1 d .
H25A H 1.1864 0.6720 0.4329 0.321 Uiso 1 1 calc R
H25B H 1.2192 0.6184 0.4138 0.321 Uiso 1 1 calc R
H25C H 1.3086 0.6727 0.4492 0.321 Uiso 1 1 calc R
C26 C 1.1999(19) 0.6685(10) 0.5271(10) 0.209(13) Uani 1 1 d .
H26A H 1.2660 0.6966 0.5477 0.313 Uiso 1 1 d R
H26B H 1.1708 0.6479 0.5508 0.313 Uiso 1 1 d R
C27 C 0.6020(9) 0.2866(4) 0.1044(4) 0.067(3) Uani 1 1 d .
H27 H 0.6593 0.3179 0.1236 0.080 Uiso 1 1 calc R
C28 C 0.5352(10) 0.2888(4) 0.0569(4) 0.071(3) Uani 1 1 d .
C29 C 0.4462(17) 0.2023(7) 0.0479(7) 0.161(10) Uani 1 1 d .
H29 H 0.3908 0.1704 0.0280 0.193 Uiso 1 1 calc R
C30 C 0.5089(13) 0.1994(5) 0.0950(5) 0.112(6) Uani 1 1 d .
H30 H 0.4953 0.1665 0.1072 0.134 Uiso 1 1 calc R
C31 C 0.5567(10) 0.3411(4) 0.0366(5) 0.073(3) Uani 1 1 d .
C32 C 0.1666(8) 0.3678(5) -0.0350(6) 0.114(5) Uani 1 1 d GU
C33 C 0.0884(12) 0.3544(7) -0.0833(6) 0.206(9) Uani 1 1 d GU
H33 H 0.0982 0.3741 -0.1099 0.248 Uiso 1 1 calc R
C34 C -0.0040(11) 0.3123(8) -0.0928(7) 0.266(13) Uani 1 1 d GU
H34 H -0.0574 0.3032 -0.1258 0.319 Uiso 1 1 calc R
C35 C -0.0184(12) 0.2835(7) -0.0539(9) 0.251(13) Uani 1 1 d GU
H35 H -0.0816 0.2547 -0.0603 0.302 Uiso 1 1 calc R
C36 C 0.0597(17) 0.2969(8) -0.0055(8) 0.36(3) Uani 1 1 d G
H36 H 0.0499 0.2772 0.0210 0.438 Uiso 1 1 calc R
C37 C 0.1522(14) 0.3390(8) 0.0039(6) 0.31(2) Uani 1 1 d G
H37 H 0.2056 0.3481 0.0370 0.369 Uiso 1 1 calc R
C38 C 0.467(4) 0.268(3) -0.119(3) 0.43(3) Uiso 1 1 d D
H38 H 0.4897 0.2407 -0.0999 0.516 Uiso 1 1 d R
C39 C 0.458(5) 0.283(2) -0.170(2) 0.43(3) Uiso 1 1 d .
H39A H 0.4741 0.3190 -0.1790 0.645 Uiso 1 1 d R
H39B H 0.3979 0.2576 -0.1981 0.645 Uiso 1 1 d R
H39C H 0.5201 0.2695 -0.1659 0.645 Uiso 1 1 d R
C40 C 0.371(4) 0.2872(8) -0.1362(13) 0.31(3) Uani 1 1 d D
H40B H 0.3351 0.3103 -0.1193 0.465 Uiso 1 1 d R
H40C H 0.3258 0.2494 -0.1476 0.465 Uiso 1 1 d R
C41 C 0.392(3) 0.4169(12) 0.1582(12) 0.231(17) Uani 1 1 d .
H41 H 0.4452 0.4275 0.1939 0.277 Uiso 1 1 calc R
C42 C 0.388(3) 0.3663(14) 0.1530(19) 0.35(3) Uani 1 1 d .
H42A H 0.4010 0.3573 0.1880 0.527 Uiso 1 1 calc R
H42B H 0.4426 0.3592 0.1367 0.527 Uiso 1 1 calc R
H42C H 0.3178 0.3437 0.1304 0.527 Uiso 1 1 calc R
C43 C 0.332(5) 0.4424(19) 0.175(2) 0.51(6) Uani 1 1 d .
H43A H 0.2634 0.4331 0.1471 0.761 Uiso 1 1 calc R
H43B H 0.3656 0.4818 0.1823 0.761 Uiso 1 1 calc R
H43C H 0.3196 0.4318 0.2068 0.761 Uiso 1 1 calc R
C44 C 0.7130(15) 0.5110(6) 0.1668(6) 0.114(5) Uani 1 1 d .
H44 H 0.7856 0.5215 0.1619 0.137 Uiso 1 1 calc R
C45 C 0.702(3) 0.5623(9) 0.1869(9) 0.250(18) Uani 1 1 d .
H45A H 0.6940 0.5637 0.2226 0.374 Uiso 1 1 calc R
H45B H 0.6392 0.5679 0.1637 0.374 Uiso 1 1 calc R
H45C H 0.7654 0.5911 0.1884 0.374 Uiso 1 1 calc R
C46 C 0.7229(16) 0.4707(8) 0.2001(6) 0.142(7) Uani 1 1 d .
H46A H 0.7817 0.4877 0.2325 0.214 Uiso 1 1 calc R
H46B H 0.7367 0.4393 0.1804 0.214 Uiso 1 1 calc R
H46C H 0.6566 0.4586 0.2094 0.214 Uiso 1 1 calc R
C47 C 0.912(2) 0.4425(13) 0.1052(15) 0.241(17) Uani 1 1 d .
C48 C 0.906(2) 0.3933(12) 0.1110(16) 0.28(2) Uani 1 1 d .
H48A H 0.9064 0.3707 0.0781 0.423 Uiso 1 1 calc R
H48B H 0.8396 0.3782 0.1194 0.423 Uiso 1 1 calc R
H48C H 0.9665 0.3936 0.1400 0.423 Uiso 1 1 calc R
C49 C 0.997(2) 0.481(2) 0.128(2) 0.47(5) Uani 1 1 d .
H49A H 1.0302 0.4934 0.1018 0.702 Uiso 1 1 calc R
H49B H 1.0455 0.4681 0.1533 0.702 Uiso 1 1 calc R
H49C H 0.9790 0.5115 0.1475 0.702 Uiso 1 1 calc R
C50 C 0.738(2) 0.4105(10) -0.0487(11) 0.173(10) Uani 1 1 d .
C51 C 0.763(3) 0.4414(16) -0.0794(16) 0.291(19) Uani 1 1 d U
H51A H 0.8241 0.4727 -0.0591 0.436 Uiso 1 1 calc R
H51B H 0.7029 0.4545 -0.0948 0.436 Uiso 1 1 calc R
H51C H 0.7822 0.4207 -0.1079 0.436 Uiso 1 1 calc R
C52 C 0.744(3) 0.3550(12) -0.0524(12) 0.242(16) Uani 1 1 d .
H52A H 0.7692 0.3441 -0.0827 0.363 Uiso 1 1 calc R
H52B H 0.6729 0.3304 -0.0572 0.363 Uiso 1 1 calc R
H52C H 0.7928 0.3527 -0.0197 0.363 Uiso 1 1 calc R
C53 C 0.8351(12) 0.0973(6) 0.2789(5) 0.099(5) Uani 1 1 d .
H53 H 0.7964 0.1061 0.3027 0.118 Uiso 1 1 calc R
C55 C 0.9183(8) 0.1188(4) 0.2175(4) 0.058(2) Uani 1 1 d .
H55 H 0.9416 0.1433 0.1967 0.070 Uiso 1 1 calc R
C56 C 0.9394(8) 0.0683(4) 0.2128(4) 0.060(2) Uani 1 1 d .
C57 C 0.9945(8) 0.0528(4) 0.1725(4) 0.059(2) Uani 1 1 d .
C58 C 0.8155(9) 0.1359(4) -0.0013(4) 0.064(3) Uani 1 1 d .
C59 C 0.7558(13) 0.1394(6) -0.0483(6) 0.116(6) Uani 1 1 d .
H59 H 0.7528 0.1154 -0.0797 0.140 Uiso 1 1 calc R
C60 C 0.6975(14) 0.1780(7) -0.0519(7) 0.123(6) Uani 1 1 d .
H60 H 0.6549 0.1798 -0.0851 0.148 Uiso 1 1 calc R
C61 C 0.7037(12) 0.2119(6) -0.0069(7) 0.108(5) Uani 1 1 d .
H61 H 0.6644 0.2379 -0.0084 0.129 Uiso 1 1 calc R
C62 C 0.764(2) 0.2096(9) 0.0391(7) 0.183(12) Uani 1 1 d .
H62 H 0.7675 0.2340 0.0705 0.219 Uiso 1 1 calc R
C63 C 0.8214(16) 0.1717(7) 0.0418(5) 0.138(8) Uani 1 1 d .
H63 H 0.8660 0.1713 0.0752 0.166 Uiso 1 1 calc R
C64 C 1.2096(13) 0.1947(5) 0.1595(6) 0.105(5) Uani 1 1 d .
H64 H 1.1843 0.1841 0.1897 0.126 Uiso 1 1 calc R
C65 C 1.3216(16) 0.2195(7) 0.1804(11) 0.221(15) Uani 1 1 d .
H65A H 1.3592 0.1925 0.1729 0.332 Uiso 1 1 calc R
H65B H 1.3397 0.2331 0.2188 0.332 Uiso 1 1 calc R
H65C H 1.3428 0.2500 0.1638 0.332 Uiso 1 1 calc R
C66 C 1.1488(18) 0.2283(8) 0.1390(10) 0.196(12) Uani 1 1 d .
H66A H 1.1668 0.2626 0.1653 0.294 Uiso 1 1 calc R
H66B H 1.0730 0.2094 0.1311 0.294 Uiso 1 1 calc R
H66C H 1.1643 0.2362 0.1065 0.294 Uiso 1 1 calc R
C67 C 1.2827(10) 0.0451(7) 0.1518(5) 0.104(5) Uani 1 1 d .
H67 H 1.3031 0.0822 0.1441 0.125 Uiso 1 1 calc R
C68 C 1.3002(12) 0.0639(6) 0.2084(5) 0.105(5) Uani 1 1 d .
H68A H 1.2913 0.0324 0.2249 0.158 Uiso 1 1 calc R
H68B H 1.2487 0.0835 0.2140 0.158 Uiso 1 1 calc R
H68C H 1.3724 0.0884 0.2243 0.158 Uiso 1 1 calc R
C69 C 1.3428(12) 0.0240(11) 0.1272(7) 0.191(13) Uani 1 1 d .
H69A H 1.4174 0.0453 0.1432 0.286 Uiso 1 1 calc R
H69B H 1.3211 0.0250 0.0896 0.286 Uiso 1 1 calc R
H69C H 1.3344 -0.0139 0.1305 0.286 Uiso 1 1 calc R
C70 C 1.151(3) -0.0887(9) 0.2029(8) 0.194(12) Uani 1 1 d DU
H70 H 1.2230 -0.0612 0.2173 0.233 Uiso 1 1 calc R
C71 C 1.098(3) -0.0750(18) 0.2415(12) 0.35(3) Uani 1 1 d DU
H71A H 1.0256 -0.0997 0.2308 0.520 Uiso 1 1 calc R
H71B H 1.0950 -0.0373 0.2439 0.520 Uiso 1 1 calc R
H71C H 1.1369 -0.0789 0.2762 0.520 Uiso 1 1 calc R
C72 C 1.175(3) -0.1348(14) 0.1888(13) 0.247(15) Uiso 1 1 d .
H72A H 1.1881 -0.1518 0.2193 0.370 Uiso 1 1 calc R
H72B H 1.2394 -0.1267 0.1770 0.370 Uiso 1 1 calc R
H72C H 1.1161 -0.1598 0.1599 0.370 Uiso 1 1 calc R
C73 C 0.8485(19) -0.1346(7) 0.0785(9) 0.143(7) Uani 1 1 d .
H73 H 0.9160 -0.1390 0.1004 0.171 Uiso 1 1 calc R
C74 C 0.807(2) -0.1329(11) 0.1234(12) 0.219(14) Uani 1 1 d .
H74A H 0.7395 -0.1615 0.1143 0.328 Uiso 1 1 calc R
H74B H 0.7956 -0.0971 0.1331 0.328 Uiso 1 1 calc R
H74C H 0.8580 -0.1388 0.1534 0.328 Uiso 1 1 calc R
C75 C 0.844(2) -0.1746(7) 0.0399(13) 0.242(16) Uani 1 1 d .
H75A H 0.8451 -0.2070 0.0546 0.363 Uiso 1 1 d R
H75B H 0.9070 -0.1638 0.0275 0.363 Uiso 1 1 d R
C76 C 0.6428(13) -0.0248(9) 0.0560(8) 0.137(7) Uani 1 1 d .
H76 H 0.6285 -0.0024 0.0291 0.165 Uiso 1 1 calc R
C77 C 0.549(2) -0.0600(12) 0.0515(18) 0.33(3) Uani 1 1 d .
H77A H 0.5608 -0.0866 0.0732 0.495 Uiso 1 1 calc R
H77B H 0.5156 -0.0792 0.0143 0.495 Uiso 1 1 calc R
H77C H 0.5032 -0.0401 0.0637 0.495 Uiso 1 1 calc R
C78 C 0.677(2) 0.0120(12) 0.1070(10) 0.218(13) Uani 1 1 d .
H78A H 0.6152 0.0199 0.1160 0.326 Uiso 1 1 calc R
H78B H 0.7266 0.0460 0.1061 0.326 Uiso 1 1 calc R
H78C H 0.7125 -0.0049 0.1337 0.326 Uiso 1 1 calc R
C79 C 0.5420(12) 0.2773(6) 0.3609(6) 0.106(5) Uani 1 1 d .
H79 H 0.5353 0.3030 0.3393 0.127 Uiso 1 1 calc R
C80 C 0.5029(13) 0.2801(6) 0.4038(6) 0.111(6) Uani 1 1 d .
H80 H 0.4702 0.3079 0.4113 0.133 Uiso 1 1 calc R
C81 C 0.5577(8) 0.2066(4) 0.4233(4) 0.062(2) Uani 1 1 d .
C82 C 0.5978(8) 0.2042(4) 0.3812(4) 0.058(2) Uani 1 1 d .
H82 H 0.6325 0.1769 0.3747 0.069 Uiso 1 1 calc R
C83 C 0.5691(7) 0.1676(4) 0.4594(4) 0.053(2) Uani 1 1 d .
C84 C 0.5430(12) 0.0115(5) 0.2964(5) 0.090(4) Uani 1 1 d .
H84 H 0.5568 0.0485 0.3140 0.108 Uiso 1 1 calc R
C85 C 0.5497(13) -0.0002(6) 0.2462(5) 0.100(4) Uani 1 1 d .
H85 H 0.5679 0.0290 0.2293 0.120 Uiso 1 1 calc R
C86 C 0.5321(15) -0.0503(7) 0.2201(6) 0.116(5) Uani 1 1 d .
H86 H 0.5426 -0.0566 0.1860 0.139 Uiso 1 1 calc R
C87 C 0.499(2) -0.0925(8) 0.2414(7) 0.188(12) Uani 1 1 d .
H87 H 0.4775 -0.1290 0.2209 0.225 Uiso 1 1 calc R
C88 C 0.4978(18) -0.0820(6) 0.2947(6) 0.144(8) Uani 1 1 d .
H88 H 0.4837 -0.1113 0.3119 0.173 Uiso 1 1 calc R
C90 C 0.230(3) 0.0583(14) 0.3523(9) 0.211(15) Uani 1 1 d .
C92 C 0.2754(11) 0.1024(5) 0.5267(6) 0.092(4) Uani 1 1 d .
H92 H 0.3100 0.1194 0.5652 0.110 Uiso 1 1 calc R
C93 C 0.2528(14) 0.1502(7) 0.5084(8) 0.132(6) Uani 1 1 d .
H93A H 0.2284 0.1417 0.4696 0.198 Uiso 1 1 calc R
H93B H 0.3174 0.1811 0.5210 0.198 Uiso 1 1 calc R
H93C H 0.1972 0.1598 0.5225 0.198 Uiso 1 1 calc R
C94 C 0.2013(19) 0.0565(10) 0.5308(13) 0.231(16) Uani 1 1 d .
H94A H 0.1480 0.0681 0.5454 0.347 Uiso 1 1 calc R
H94B H 0.2376 0.0369 0.5544 0.347 Uiso 1 1 calc R
H94C H 0.1662 0.0323 0.4957 0.347 Uiso 1 1 calc R
C95 C 0.513(2) 0.2300(6) 0.6226(9) 0.192(13) Uani 1 1 d .
H95 H 0.4357 0.2264 0.6094 0.231 Uiso 1 1 calc R
C96 C 0.554(2) 0.2722(12) 0.6062(12) 0.219(12) Uiso 1 1 d .
H96A H 0.5202 0.3007 0.6139 0.329 Uiso 1 1 calc R
H96B H 0.5432 0.2619 0.5679 0.329 Uiso 1 1 calc R
H96C H 0.6307 0.2860 0.6244 0.329 Uiso 1 1 calc R
C97 C 0.527(4) 0.2307(11) 0.6790(9) 0.31(3) Uani 1 1 d .
H97A H 0.5851 0.2157 0.6925 0.471 Uiso 1 1 calc R
H97B H 0.4608 0.2085 0.6833 0.471 Uiso 1 1 calc R
H97C H 0.5425 0.2684 0.6988 0.471 Uiso 1 1 calc R
C98 C 0.7623(11) 0.1599(5) 0.5987(5) 0.090(4) Uani 1 1 d .
H98 H 0.8147 0.1428 0.5874 0.109 Uiso 1 1 calc R
C99 C 0.8036(14) 0.2150(6) 0.5921(7) 0.127(6) Uani 1 1 d .
H99A H 0.7500 0.2346 0.5922 0.191 Uiso 1 1 calc R
H99B H 0.8208 0.2131 0.5583 0.191 Uiso 1 1 calc R
H99C H 0.8680 0.2343 0.6212 0.191 Uiso 1 1 calc R
C100 C 0.768(2) 0.1448(10) 0.6467(8) 0.27(2) Uani 1 1 d .
H10A H 0.6986 0.1386 0.6532 0.398 Uiso 1 1 calc R
H10B H 0.8207 0.1740 0.6752 0.398 Uiso 1 1 calc R
H10C H 0.7899 0.1111 0.6456 0.398 Uiso 1 1 calc R
C101 C 0.8571(11) 0.1284(7) 0.4565(7) 0.105(5) Uani 1 1 d .
H101 H 0.8151 0.1483 0.4346 0.125 Uiso 1 1 calc R
C102 C 0.9535(19) 0.1688(11) 0.4932(11) 0.245(17) Uani 1 1 d .
H10D H 0.9856 0.1522 0.5212 0.367 Uiso 1 1 calc R
H10E H 0.9346 0.2005 0.5091 0.367 Uiso 1 1 calc R
H10F H 1.0045 0.1805 0.4736 0.367 Uiso 1 1 calc R
C103 C 0.879(2) 0.0894(12) 0.4225(10) 0.233(16) Uani 1 1 d .
H10G H 0.9551 0.0996 0.4259 0.349 Uiso 1 1 calc R
H10H H 0.8388 0.0871 0.3859 0.349 Uiso 1 1 calc R
H10I H 0.8580 0.0538 0.4316 0.349 Uiso 1 1 calc R
C104 C 0.5166(9) -0.0291(4) 0.3218(4) 0.062(2) Uani 1 1 d .
N1 N 0.5880(7) 0.2418(3) 0.1238(3) 0.067(2) Uani 1 1 d .
N2 N 0.5908(8) 0.2382(4) 0.3484(4) 0.076(3) Uani 1 1 d .
N3 N 0.9430(7) 0.3812(3) 0.3133(3) 0.066(2) Uani 1 1 d .
N4 N 0.8653(7) 0.1330(3) 0.2513(3) 0.067(2) Uani 1 1 d .
N5 N 0.5090(9) 0.2451(5) 0.4352(4) 0.093(3) Uani 1 1 d .
N6 N 0.4570(12) 0.2468(5) 0.0273(4) 0.127(5) Uani 1 1 d .
N7 N 0.9084(9) 0.0322(4) 0.2391(4) 0.083(3) Uani 1 1 d .
N8 N 1.0670(8) 0.4900(4) 0.3519(4) 0.084(3) Uani 1 1 d .
O0AA O 0.3651(5) 0.0912(3) 0.5124(3) 0.0590(16) Uani 1 1 d .
O1AA O 1.3729(4) 0.4793(2) 0.4845(2) 0.0495(14) Uani 1 1 d .
O3 O 0.3085(5) -0.0253(2) 0.4684(2) 0.0546(14) Uani 1 1 d .
O4 O 0.5247(6) 0.1710(2) 0.4952(3) 0.0601(16) Uani 1 1 d .
O5 O 0.9899(5) 0.0090(2) 0.0631(2) 0.0551(15) Uani 1 1 d .
O6 O 0.5121(5) 0.0637(2) 0.4901(2) 0.0484(13) Uani 1 1 d .
O7 O 0.6688(5) 0.1292(2) 0.5574(2) 0.0584(15) Uani 1 1 d .
O8 O 0.8355(5) -0.0710(3) -0.0314(2) 0.0589(15) Uani 1 1 d .
O9 O 0.4145(5) 0.0051(3) 0.3908(2) 0.0610(16) Uani 1 1 d .
O10 O 0.9041(6) -0.0798(3) 0.0770(3) 0.0627(16) Uani 1 1 d .
O11A O 1.1589(5) 0.4358(3) 0.4627(3) 0.0649(17) Uani 1 1 d .
O12 O 0.9923(5) 0.1105(3) 0.0446(2) 0.0594(16) Uani 1 1 d .
O13 O 0.7937(5) 0.1028(3) 0.4872(3) 0.0655(18) Uani 1 1 d .
O14 O 1.1704(6) 0.0311(3) 0.1231(3) 0.0654(17) Uani 1 1 d .
O15 O 1.0273(6) 0.0885(3) 0.1495(3) 0.0624(16) Uani 1 1 d .
O16 O 0.6265(5) 0.1377(3) 0.4513(3) 0.0582(16) Uani 1 1 d .
O17 O 0.6124(5) 0.0241(3) 0.4226(3) 0.0613(16) Uani 1 1 d .
O18 O 1.4146(6) 0.4829(3) 0.3908(3) 0.0648(17) Uani 1 1 d .
O19 O 1.3124(5) 0.3815(2) 0.4749(3) 0.0621(16) Uani 1 1 d .
O20 O 1.1887(6) 0.1457(3) 0.1221(3) 0.0703(18) Uani 1 1 d .
O21 O 1.0040(6) 0.0048(3) 0.1670(2) 0.0646(17) Uani 1 1 d .
O22 O 1.3003(5) 0.5153(3) 0.5532(3) 0.0674(18) Uani 1 1 d .
O23 O 0.8202(5) 0.0346(3) 0.0111(3) 0.0600(16) Uani 1 1 d .
O24 O 0.5185(7) 0.1786(3) 0.5958(3) 0.074(2) Uani 1 1 d .
O25 O 0.5388(6) 0.4498(3) 0.0230(3) 0.0727(19) Uani 1 1 d .
O26 O 1.5820(6) 0.5606(3) 0.4197(3) 0.0719(19) Uani 1 1 d .
O27 O 1.4913(5) 0.5863(2) 0.5548(3) 0.0587(16) Uani 1 1 d .
O28 O 1.1040(6) -0.0713(3) 0.1561(3) 0.074(2) Uani 1 1 d .
O30 O 0.4913(6) -0.0730(3) 0.4029(3) 0.0672(18) Uani 1 1 d .
O31 O 1.4199(5) 0.5722(2) 0.4456(3) 0.0644(17) Uani 1 1 d .
O32 O 0.3524(6) 0.3973(3) -0.0553(3) 0.080(2) Uani 1 1 d .
O33 O 0.4964(7) 0.3399(3) -0.0073(3) 0.084(2) Uani 1 1 d .
O34 O 0.9045(6) 0.0740(3) -0.0536(3) 0.0694(18) Uani 1 1 d .
O35 O 1.2134(5) 0.5180(3) 0.4453(3) 0.074(2) Uani 1 1 d .
O36 O 0.2592(7) 0.4690(3) -0.0420(4) 0.090(2) Uani 1 1 d .
O37 O 0.4851(7) 0.5408(3) 0.0865(3) 0.080(2) Uani 1 1 d .
O38 O 0.7224(7) -0.0469(4) 0.0461(4) 0.089(2) Uani 1 1 d .
O39 O 0.3452(7) 0.4347(3) 0.0361(3) 0.084(2) Uani 1 1 d .
O40 O 0.2699(7) 0.0561(4) 0.4054(3) 0.083(2) Uani 1 1 d .
O41 O 0.6491(7) 0.4857(3) 0.1141(3) 0.083(2) Uani 1 1 d .
O42 O 1.3084(6) 0.6119(3) 0.5119(3) 0.082(2) Uani 1 1 d .
O43 O 1.2923(6) 0.3793(3) 0.3709(3) 0.083(2) Uani 1 1 d .
O46 O 1.2041(6) 0.4011(4) 0.5551(3) 0.086(2) Uani 1 1 d D
O49 O 0.6358(7) 0.3794(3) 0.0659(3) 0.082(2) Uani 1 1 d .
O53 O 0.4608(9) 0.4464(4) 0.1359(4) 0.112(3) Uani 1 1 d .
O54 O 0.6633(7) 0.4211(3) -0.0220(4) 0.089(2) Uani 1 1 d .
O55 O 0.4765(9) 0.3492(4) -0.1055(3) 0.106(3) Uani 1 1 d .
O56 O 0.8201(7) 0.4546(4) 0.0823(4) 0.104(3) Uani 1 1 d .
C91 C 0.304(3) 0.1199(16) 0.3550(14) 0.236(15) Uiso 1 1 d .
C105 C 0.153(4) 0.077(2) 0.342(2) 0.33(2) Uiso 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O24 Ti9 O30 94.8(3) . 2_656
O24 Ti9 O0AA 101.9(3) . .
O30 Ti9 O0AA 91.9(3) 2_656 .
O24 Ti9 O7 103.6(3) . .
O30 Ti9 O7 93.4(3) 2_656 .
O0AA Ti9 O7 153.3(3) . .
O24 Ti9 O6 171.6(3) . .
O30 Ti9 O6 93.5(3) 2_656 .
O0AA Ti9 O6 76.3(3) . .
O7 Ti9 O6 77.3(3) . .
O24 Ti9 O4 87.9(3) . .
O30 Ti9 O4 177.3(3) 2_656 .
O0AA Ti9 O4 87.2(3) . .
O7 Ti9 O4 86.3(3) . .
O6 Ti9 O4 83.8(2) . .
O24 Ti9 Ti12 140.9(3) . .
O30 Ti9 Ti12 95.1(2) 2_656 .
O0AA Ti9 Ti12 40.03(19) . .
O7 Ti9 Ti12 113.41(19) . .
O6 Ti9 Ti12 36.30(18) . .
O4 Ti9 Ti12 82.6(2) . .
O24 Ti9 Ti11 141.4(3) . .
O30 Ti9 Ti11 98.2(2) 2_656 .
O0AA Ti9 Ti11 113.8(2) . .
O7 Ti9 Ti11 39.60(19) . .
O6 Ti9 Ti11 38.05(18) . .
O4 Ti9 Ti11 79.85(18) . .
Ti12 Ti9 Ti11 73.82(6) . .
O20 Ti10 O8 98.1(3) . 2_755
O20 Ti10 O12 96.0(3) . .
O8 Ti10 O12 94.9(3) 2_755 .
O20 Ti10 O5 163.6(3) . .
O8 Ti10 O5 97.7(3) 2_755 .
O12 Ti10 O5 87.2(3) . .
O20 Ti10 O14 99.9(3) . .
O8 Ti10 O14 91.4(3) 2_755 .
O12 Ti10 O14 162.0(3) . .
O5 Ti10 O14 75.2(3) . .
O20 Ti10 O15 83.7(3) . .
O8 Ti10 O15 176.5(3) 2_755 .
O12 Ti10 O15 88.0(3) . .
O5 Ti10 O15 80.4(3) . .
O14 Ti10 O15 85.3(3) . .
O20 Ti10 Ti16 133.3(3) . .
O8 Ti10 Ti16 100.5(2) 2_755 .
O12 Ti10 Ti16 124.4(2) . .
O5 Ti10 Ti16 38.07(18) . .
O14 Ti10 Ti16 37.7(2) . .
O15 Ti10 Ti16 76.18(18) . .
O13 Ti11 O3 97.9(3) . 2_656
O13 Ti11 O17 95.3(3) . .
O3 Ti11 O17 96.1(3) 2_656 .
O13 Ti11 O6 164.3(3) . .
O3 Ti11 O6 97.2(3) 2_656 .
O17 Ti11 O6 87.3(3) . .
O13 Ti11 O7 99.5(3) . .
O3 Ti11 O7 90.9(3) 2_656 .
O17 Ti11 O7 162.7(3) . .
O6 Ti11 O7 76.0(3) . .
O13 Ti11 O16 84.4(3) . .
O3 Ti11 O16 174.7(3) 2_656 .
O17 Ti11 O16 88.4(3) . .
O6 Ti11 O16 80.2(2) . .
O7 Ti11 O16 84.0(2) . .
O13 Ti11 Ti9 134.2(3) . .
O3 Ti11 Ti9 98.8(2) 2_656 .
O17 Ti11 Ti9 124.7(2) . .
O6 Ti11 Ti9 38.13(17) . .
O7 Ti11 Ti9 38.21(19) . .
O16 Ti11 Ti9 76.31(17) . .
O3 Ti12 O40 112.0(4) . .
O3 Ti12 O6 110.0(3) . .
O40 Ti12 O6 137.6(4) . .
O3 Ti12 O9 101.0(3) . .
O40 Ti12 O9 90.2(3) . .
O6 Ti12 O9 87.4(3) . .
O3 Ti12 O0AA 99.3(3) . .
O40 Ti12 O0AA 91.2(3) . .
O6 Ti12 O0AA 76.3(3) . .
O9 Ti12 O0AA 157.4(3) . .
O3 Ti12 Ti9 110.3(2) . .
O40 Ti12 Ti9 117.7(3) . .
O6 Ti12 Ti9 38.12(17) . .
O9 Ti12 Ti9 123.3(2) . .
O0AA Ti12 Ti9 38.29(19) . .
O27 Ti13 O43 112.1(3) 2_866 .
O27 Ti13 O1AA 111.7(3) 2_866 .
O43 Ti13 O1AA 135.7(3) . .
O27 Ti13 O18 98.2(3) 2_866 .
O43 Ti13 O18 91.5(3) . .
O1AA Ti13 O18 88.9(3) . .
O27 Ti13 O19 100.3(3) 2_866 .
O43 Ti13 O19 90.0(3) . .
O1AA Ti13 O19 75.7(3) . .
O18 Ti13 O19 159.3(3) . .
O27 Ti13 Ti17 113.5(2) 2_866 .
O43 Ti13 Ti17 114.6(3) . .
O1AA Ti13 Ti17 37.82(18) . .
O18 Ti13 Ti17 124.3(2) . .
O19 Ti13 Ti17 38.15(18) . .
O27 Ti13 Ti15 22.15(19) 2_866 2_866
O43 Ti13 Ti15 134.3(3) . 2_866
O1AA Ti13 Ti15 89.75(18) . 2_866
O18 Ti13 Ti15 95.1(2) . 2_866
O19 Ti13 Ti15 98.6(2) . 2_866
Ti17 Ti13 Ti15 98.49(7) . 2_866
O8 Ti14 O38 111.6(4) . .
O8 Ti14 O5 109.4(3) . .
O38 Ti14 O5 138.8(4) . .
O8 Ti14 O23 101.2(3) . .
O38 Ti14 O23 89.0(3) . .
O5 Ti14 O23 87.7(3) . .
O8 Ti14 O10 98.9(3) . .
O38 Ti14 O10 92.3(3) . .
O5 Ti14 O10 76.7(3) . .
O23 Ti14 O10 157.8(3) . .
O8 Ti14 Ti16 107.2(2) . .
O38 Ti14 Ti16 121.0(3) . .
O5 Ti14 Ti16 38.36(19) . .
O23 Ti14 Ti16 124.6(2) . .
O10 Ti14 Ti16 38.4(2) . .
O42 Ti15 O27 97.9(3) . .
O42 Ti15 O31 97.8(4) . .
O27 Ti15 O31 93.5(3) . .
O42 Ti15 O1AA 162.1(3) . .
O27 Ti15 O1AA 98.5(3) . .
O31 Ti15 O1AA 88.3(3) . .
O42 Ti15 O22 98.0(4) . .
O27 Ti15 O22 91.5(3) . .
O31 Ti15 O22 162.7(3) . .
O1AA Ti15 O22 74.6(3) . .
O42 Ti15 O35 83.6(3) . .
O27 Ti15 O35 178.2(3) . .
O31 Ti15 O35 87.4(3) . .
O1AA Ti15 O35 79.9(2) . .
O22 Ti15 O35 87.2(3) . .
O42 Ti15 Ti17 131.1(3) . .
O27 Ti15 Ti17 101.6(2) . .
O31 Ti15 Ti17 124.91(19) . .
O1AA Ti15 Ti17 37.47(17) . .
O22 Ti15 Ti17 37.74(18) . .
O35 Ti15 Ti17 76.6(2) . .
O42 Ti15 Ti13 117.7(2) . 2_866
O27 Ti15 Ti13 21.01(18) . 2_866
O31 Ti15 Ti13 83.9(2) . 2_866
O1AA Ti15 Ti13 79.52(17) . 2_866
O22 Ti15 Ti13 95.1(2) . 2_866
O35 Ti15 Ti13 157.9(2) . 2_866
Ti17 Ti15 Ti13 91.81(6) . 2_866
O28 Ti16 O34 94.1(3) . 2_755
O28 Ti16 O10 103.8(3) . .
O34 Ti16 O10 91.8(3) 2_755 .
O28 Ti16 O14 102.7(3) . .
O34 Ti16 O14 94.0(3) 2_755 .
O10 Ti16 O14 152.3(3) . .
O28 Ti16 O5 171.9(3) . .
O34 Ti16 O5 94.0(3) 2_755 .
O10 Ti16 O5 76.2(3) . .
O14 Ti16 O5 76.5(3) . .
O28 Ti16 O21 86.9(3) . .
O34 Ti16 O21 178.8(3) 2_755 .
O10 Ti16 O21 87.4(3) . .
O14 Ti16 O21 86.4(3) . .
O5 Ti16 O21 85.0(3) . .
O28 Ti16 Ti14 143.5(3) . .
O34 Ti16 Ti14 92.9(2) 2_755 .
O10 Ti16 Ti14 40.13(19) . .
O14 Ti16 Ti14 112.5(2) . .
O5 Ti16 Ti14 36.04(19) . .
O21 Ti16 Ti14 85.9(2) . .
O28 Ti16 Ti10 139.5(3) . .
O34 Ti16 Ti10 100.0(2) 2_755 .
O10 Ti16 Ti10 113.4(2) . .
O14 Ti16 Ti10 38.91(19) . .
O5 Ti16 Ti10 38.08(19) . .
O21 Ti16 Ti10 79.62(19) . .
Ti14 Ti16 Ti10 73.75(6) . .
O46 Ti17 O26 93.4(4) . 2_866
O46 Ti17 O19 103.2(4) . .
O26 Ti17 O19 92.5(3) 2_866 .
O46 Ti17 O1AA 171.9(3) . .
O26 Ti17 O1AA 94.7(3) 2_866 .
O19 Ti17 O1AA 76.0(3) . .
O46 Ti17 O22 103.6(4) . .
O26 Ti17 O22 94.2(3) 2_866 .
O19 Ti17 O22 151.9(3) . .
O1AA Ti17 O22 76.2(3) . .
O46 Ti17 O11A 88.7(3) . .
O26 Ti17 O11A 176.9(3) 2_866 .
O19 Ti17 O11A 84.8(3) . .
O1AA Ti17 O11A 83.2(3) . .
O22 Ti17 O11A 87.5(3) . .
O46 Ti17 Ti13 141.7(3) . .
O26 Ti17 Ti13 97.9(2) 2_866 .
O19 Ti17 Ti13 40.1(2) . .
O1AA Ti17 Ti13 36.18(16) . .
O22 Ti17 Ti13 111.9(2) . .
O11A Ti17 Ti13 79.1(2) . .
O46 Ti17 Ti15 139.8(3) . .
O26 Ti17 Ti15 101.2(2) 2_866 .
O19 Ti17 Ti15 113.3(2) . .
O1AA Ti17 Ti15 38.31(16) . .
O22 Ti17 Ti15 38.6(2) . .
O11A Ti17 Ti15 78.6(2) . .
Ti13 Ti17 Ti15 73.30(6) . .
O37 Ti18 O53 111.5(4) . .
O37 Ti18 O25 110.8(3) . .
O53 Ti18 O25 137.4(4) . .
O37 Ti18 O39 99.2(4) . .
O53 Ti18 O39 90.9(4) . .
O25 Ti18 O39 87.6(3) . .
O37 Ti18 O41 100.0(4) . .
O53 Ti18 O41 91.5(4) . .
O25 Ti18 O41 76.2(3) . .
O39 Ti18 O41 158.3(4) . .
O37 Ti18 Ti20 111.4(3) . .
O53 Ti18 Ti20 117.8(4) . .
O25 Ti18 Ti20 37.8(2) . .
O39 Ti18 Ti20 123.5(3) . .
O41 Ti18 Ti20 38.4(2) . .
O55 Ti19 O37 97.0(4) . 2_665
O55 Ti19 O32 96.5(5) . .
O37 Ti19 O32 93.8(4) 2_665 .
O55 Ti19 O25 164.5(3) . .
O37 Ti19 O25 97.7(3) 2_665 .
O32 Ti19 O25 87.5(3) . .
O55 Ti19 O54 100.0(5) . .
O37 Ti19 O54 90.8(4) 2_665 .
O32 Ti19 O54 162.2(4) . .
O25 Ti19 O54 74.8(3) . .
O55 Ti19 O33 83.7(3) . .
O37 Ti19 O33 176.1(4) 2_665 .
O32 Ti19 O33 90.0(3) . .
O25 Ti19 O33 81.3(3) . .
O54 Ti19 O33 85.3(3) . .
O55 Ti19 Ti20 134.1(4) . .
O37 Ti19 Ti20 99.7(3) 2_665 .
O32 Ti19 Ti20 124.4(3) . .
O25 Ti19 Ti20 37.4(2) . .
O54 Ti19 Ti20 37.8(3) . .
O33 Ti19 Ti20 77.1(2) . .
O56 Ti20 O36 93.7(4) . 2_665
O56 Ti20 O41 101.8(4) . .
O36 Ti20 O41 91.5(4) 2_665 .
O56 Ti20 O25 170.1(4) . .
O36 Ti20 O25 96.1(3) 2_665 .
O41 Ti20 O25 76.7(3) . .
O56 Ti20 O54 102.6(5) . .
O36 Ti20 O54 95.1(4) 2_665 .
O41 Ti20 O54 154.2(4) . .
O25 Ti20 O54 77.8(4) . .
O56 Ti20 O49 86.4(4) . .
O36 Ti20 O49 178.4(4) 2_665 .
O41 Ti20 O49 86.9(3) . .
O25 Ti20 O49 83.8(3) . .
O54 Ti20 O49 86.4(3) . .
O56 Ti20 Ti18 140.8(4) . .
O36 Ti20 Ti18 96.7(3) 2_665 .
O41 Ti20 Ti18 40.5(2) . .
O25 Ti20 Ti18 36.3(2) . .
O54 Ti20 Ti18 113.8(3) . .
O49 Ti20 Ti18 82.2(3) . .
O56 Ti20 Ti19 139.8(4) . .
O36 Ti20 Ti19 101.9(3) 2_665 .
O41 Ti20 Ti19 114.5(3) . .
O25 Ti20 Ti19 38.5(2) . .
O54 Ti20 Ti19 39.7(3) . .
O49 Ti20 Ti19 79.0(2) . .
Ti18 Ti20 Ti19 74.11(8) . .
N2 Cu5 Cu8 136.8(3) . .
N2 Cu5 I3 110.8(3) . .
Cu8 Cu5 I3 111.74(6) . .
N2 Cu5 Cu6 151.8(3) . .
Cu8 Cu5 Cu6 62.96(5) . .
I3 Cu5 Cu6 60.27(5) . .
N2 Cu5 I2 106.1(2) . .
Cu8 Cu5 I2 62.57(5) . .
I3 Cu5 I2 113.86(6) . .
Cu6 Cu5 I2 61.24(4) . .
N2 Cu5 Cu7 144.4(2) . .
Cu8 Cu5 Cu7 58.13(5) . .
I3 Cu5 Cu7 61.57(5) . .
Cu6 Cu5 Cu7 58.63(5) . .
I2 Cu5 Cu7 108.54(5) . .
N2 Cu5 I1 99.2(3) . .
Cu8 Cu5 I1 58.86(5) . .
I3 Cu5 I1 109.89(5) . .
Cu6 Cu5 I1 109.01(6) . .
I2 Cu5 I1 115.91(6) . .
Cu7 Cu5 I1 57.88(5) . .
N1 Cu6 Cu7 149.5(2) . .
N1 Cu6 Cu5 139.6(3) . .
Cu7 Cu6 Cu5 62.21(5) . .
N1 Cu6 I3 106.2(2) . .
Cu7 Cu6 I3 62.64(5) . .
Cu5 Cu6 I3 59.73(5) . .
N1 Cu6 I4 109.9(3) . .
Cu7 Cu6 I4 59.83(5) . .
Cu5 Cu6 I4 110.06(6) . .
I3 Cu6 I4 116.80(6) . .
N1 Cu6 I2 100.3(2) . .
Cu7 Cu6 I2 110.18(6) . .
Cu5 Cu6 I2 59.69(5) . .
I3 Cu6 I2 112.06(6) . .
I4 Cu6 I2 110.24(5) . .
N1 Cu6 Cu8 146.0(2) . .
Cu7 Cu6 Cu8 57.64(5) . .
Cu5 Cu6 Cu8 57.76(5) . .
I3 Cu6 Cu8 107.09(5) . .
I4 Cu6 Cu8 59.83(5) . .
I2 Cu6 Cu8 60.30(5) . .
N4 Cu7 Cu8 152.8(3) . .
N4 Cu7 Cu6 139.9(3) . .
Cu8 Cu7 Cu6 63.32(5) . .
N4 Cu7 I4 111.8(2) . .
Cu8 Cu7 I4 62.13(5) . .
Cu6 Cu7 I4 61.04(5) . .
N4 Cu7 I1 105.6(2) . .
Cu8 Cu7 I1 60.46(4) . .
Cu6 Cu7 I1 112.93(6) . .
I4 Cu7 I1 115.16(6) . .
N4 Cu7 Cu5 138.9(3) . .
Cu8 Cu7 Cu5 58.56(5) . .
Cu6 Cu7 Cu5 59.16(5) . .
I4 Cu7 Cu5 108.60(5) . .
I1 Cu7 Cu5 61.88(5) . .
N4 Cu7 I3 97.9(3) . .
Cu8 Cu7 I3 108.71(6) . .
Cu6 Cu7 I3 59.07(5) . .
I4 Cu7 I3 114.69(6) . .
I1 Cu7 I3 109.97(5) . .
Cu5 Cu7 I3 57.64(5) . .
N3 Cu8 Cu7 149.8(3) . .
N3 Cu8 Cu5 141.0(3) . .
Cu7 Cu8 Cu5 63.31(5) . .
N3 Cu8 I1 108.5(3) . .
Cu7 Cu8 I1 61.05(5) . .
Cu5 Cu8 I1 63.71(5) . .
N3 Cu8 I4 107.2(3) . .
Cu7 Cu8 I4 60.00(4) . .
Cu5 Cu8 I4 110.66(6) . .
I1 Cu8 I4 113.83(6) . .
N3 Cu8 I2 99.5(3) . .
Cu7 Cu8 I2 110.42(6) . .
Cu5 Cu8 I2 59.79(5) . .
I1 Cu8 I2 117.76(6) . .
I4 Cu8 I2 108.62(5) . .
N3 Cu8 Cu6 141.4(3) . .
Cu7 Cu8 Cu6 59.05(5) . .
Cu5 Cu8 Cu6 59.28(5) . .
I1 Cu8 Cu6 109.93(5) . .
I4 Cu8 Cu6 59.00(5) . .
I2 Cu8 Cu6 59.18(5) . .
Cu8 I1 Cu7 58.49(4) . .
Cu8 I1 Cu5 57.42(4) . .
Cu7 I1 Cu5 60.24(4) . .
Cu5 I2 Cu6 59.07(4) . .
Cu5 I2 Cu8 57.65(4) . .
Cu6 I2 Cu8 60.52(4) . .
Cu5 I3 Cu6 60.00(4) . .
Cu5 I3 Cu7 60.79(4) . .
Cu6 I3 Cu7 58.29(4) . .
Cu7 I4 Cu6 59.13(4) . .
Cu7 I4 Cu8 57.87(4) . .
Cu6 I4 Cu8 61.17(4) . .
O39 P O32 112.8(5) . .
O39 P O36 112.1(5) . .
O32 P O36 110.7(5) . .
O39 P C32 108.3(6) . .
O32 P C32 106.3(6) . .
O36 P C32 106.2(5) . .
O9 P21 O17 110.8(4) . .
O9 P21 O30 110.9(4) . .
O17 P21 O30 113.1(4) . .
O9 P21 C104 109.7(4) . .
O17 P21 C104 106.8(4) . .
O30 P21 C104 105.3(4) . .
O26 P22 O18 111.7(4) . .
O26 P22 O31 112.5(4) . .
O18 P22 O31 111.6(4) . .
O26 P22 C6 106.1(6) . .
O18 P22 C6 106.1(5) . .
O31 P22 C6 108.4(5) . .
O12 P23 O34 112.7(4) . .
O12 P23 O23 112.2(4) . .
O34 P23 O23 110.3(4) . .
O12 P23 C58 108.0(4) . .
O34 P23 C58 105.0(4) . .
O23 P23 C58 108.2(4) . .
N3 C1 C2 122.6(12) . .
N8 C2 C1 122.4(12) . .
N8 C3 C4 122.5(10) . .
N8 C3 C5 115.5(9) . .
C4 C3 C5 122.0(9) . .
C53 C3BA N7 121.4(10) . .
N3 C4 C3 122.1(10) . .
O35 C5 O11A 126.6(10) . .
O35 C5 C3 117.3(10) . .
O11A C5 C3 116.1(8) . .
C7 C6 C11 118.0(14) . .
C7 C6 P22 122.9(12) . .
C11 C6 P22 119.0(11) . .
C6 C7 C8 123(2) . .
C9 C8 C7 119(3) . .
C10 C9 C8 123(3) . .
C9 C10 C11 120(2) . .
C6 C11 C10 117.0(19) . .
C14 C12 O22 109.4(14) . .
C14 C12 C13 119.6(17) . .
O22 C12 C13 110.9(10) . .
C16 C15 C17 96(4) . .
C16 C15 O46 98(3) . .
C17 C15 O46 107(3) . .
C15 C16 C17 44(3) . .
C15 C17 C16 40(3) . .
C19 C18 O19 114.9(13) . .
C19 C18 C20 122.3(16) . .
O19 C18 C20 109.7(11) . .
C22 C21 O43 121.8(19) . .
C22 C21 C23 110(2) . .
O43 C21 C23 106(2) . .
C26 C24 C25 117(2) . .
C26 C24 O42 113.1(17) . .
C25 C24 O42 111.5(18) . .
N1 C27 C28 121.8(10) . .
N6 C28 C27 122.7(10) . .
N6 C28 C31 118.1(9) . .
C27 C28 C31 119.1(10) . .
N6 C29 C30 124.8(14) . .
N1 C30 C29 120.5(11) . .
O33 C31 O49 128.6(10) . .
O33 C31 C28 116.2(10) . .
O49 C31 C28 115.1(9) . .
C33 C32 C37 120.0 . .
C33 C32 P 121.0(8) . .
C37 C32 P 119.0(8) . .
C34 C33 C32 120.0 . .
C33 C34 C35 120.0 . .
C36 C35 C34 120.0 . .
C37 C36 C35 120.0 . .
C36 C37 C32 120.0 . .
C39 C38 C40 68(3) . .
C38 C39 C40 57(2) . .
C38 C40 C39 55(3) . .
C38 C40 O55 76(4) . .
C39 C40 O55 77(3) . .
C43 C41 C42 130(4) . .
C43 C41 O53 114(3) . .
C42 C41 O53 115(3) . .
C45 C44 O41 114.9(14) . .
C45 C44 C46 121.4(18) . .
O41 C44 C46 111.8(13) . .
C49 C47 C48 121(3) . .
C49 C47 O56 120(3) . .
C48 C47 O56 118(3) . .
C51 C50 O54 118(2) . .
C51 C50 C52 126(3) . .
O54 C50 C52 112(2) . .
N4 C53 C3BA 122.7(10) . .
N4 C55 C56 120.1(9) . .
N7 C56 C55 123.7(9) . .
N7 C56 C57 117.7(9) . .
C55 C56 C57 118.5(9) . .
O15 C57 O21 127.7(9) . .
O15 C57 C56 116.6(9) . .
O21 C57 C56 115.7(9) . .
C63 C58 C59 117.8(10) . .
C63 C58 P23 122.4(9) . .
C59 C58 P23 119.8(8) . .
C58 C59 C60 121.5(13) . .
C61 C60 C59 118.3(14) . .
C62 C61 C60 120.7(12) . .
C61 C62 C63 120.3(14) . .
C58 C63 C62 121.4(13) . .
O20 C64 C66 111.2(14) . .
O20 C64 C65 110.1(13) . .
C66 C64 C65 116.2(17) . .
C69 C67 C68 128.9(14) . .
C69 C67 O14 116.3(12) . .
C68 C67 O14 111.0(11) . .
C72 C70 C71 129(3) . .
C72 C70 O28 110(2) . .
C71 C70 O28 106(2) . .
C75 C73 C74 134(2) . .
C75 C73 O10 116.6(17) . .
C74 C73 O10 109.8(17) . .
C77 C76 O38 117(2) . .
C77 C76 C78 108(2) . .
O38 C76 C78 112.0(17) . .
C80 C79 N2 121.5(10) . .
N5 C80 C79 122.1(11) . .
N5 C81 C82 121.4(8) . .
N5 C81 C83 117.8(8) . .
C82 C81 C83 120.8(8) . .
N2 C82 C81 123.1(9) . .
O4 C83 O16 127.9(8) . .
O4 C83 C81 116.2(8) . .
O16 C83 C81 115.7(8) . .
C85 C84 C104 120.6(11) . .
C86 C85 C84 122.4(12) . .
C85 C86 C87 120.2(13) . .
C86 C87 C88 118.8(16) . .
C104 C88 C87 119.9(13) . .
C105 C90 O40 116(3) . .
C105 C90 C91 86(3) . .
O40 C90 C91 98(2) . .
C94 C92 O0AA 114.5(12) . .
C94 C92 C93 126.6(16) . .
O0AA C92 C93 111.2(11) . .
C96 C95 O24 116(2) . .
C96 C95 C97 123(2) . .
O24 C95 C97 109.9(18) . .
C100 C98 O7 114.1(13) . .
C100 C98 C99 125.6(16) . .
O7 C98 C99 112.6(11) . .
C103 C101 O13 110.4(15) . .
C103 C101 C102 113.2(19) . .
O13 C101 C102 108.7(15) . .
C84 C104 C88 117.5(10) . .
C84 C104 P21 123.6(8) . .
C88 C104 P21 118.9(8) . .
C30 N1 C27 116.4(9) . .
C30 N1 Cu6 123.7(7) . .
C27 N1 Cu6 119.8(7) . .
C82 N2 C79 115.2(9) . .
C82 N2 Cu5 121.6(7) . .
C79 N2 Cu5 122.1(7) . .
C1 N3 C4 115.6(9) . .
C1 N3 Cu8 119.3(8) . .
C4 N3 Cu8 124.9(7) . .
C53 N4 C55 117.0(9) . .
C53 N4 Cu7 119.0(7) . .
C55 N4 Cu7 123.6(7) . .
C80 N5 C81 116.7(9) . .
C28 N6 C29 113.7(10) . .
C56 N7 C3BA 115.0(9) . .
C2 N8 C3 114.8(10) . .
C92 O0AA Ti9 129.7(8) . .
C92 O0AA Ti12 128.5(8) . .
Ti9 O0AA Ti12 101.7(3) . .
Ti13 O1AA Ti17 106.0(3) . .
Ti13 O1AA Ti15 144.4(4) . .
Ti17 O1AA Ti15 104.2(3) . .
Ti12 O3 Ti11 144.0(4) . 2_656
C83 O4 Ti9 126.9(6) . .
Ti14 O5 Ti16 105.6(3) . .
Ti14 O5 Ti10 148.7(3) . .
Ti16 O5 Ti10 103.9(3) . .
Ti12 O6 Ti11 148.0(3) . .
Ti12 O6 Ti9 105.6(3) . .
Ti11 O6 Ti9 103.8(3) . .
C98 O7 Ti9 131.7(8) . .
C98 O7 Ti11 125.9(8) . .
Ti9 O7 Ti11 102.2(3) . .
Ti14 O8 Ti10 146.1(4) . 2_755
P21 O9 Ti12 132.6(4) . .
C73 O10 Ti16 131.6(10) . .
C73 O10 Ti14 126.4(11) . .
Ti16 O10 Ti14 101.5(3) . .
C5 O11A Ti17 125.6(6) . .
P23 O12 Ti10 135.0(4) . .
C101 O13 Ti11 146.0(8) . .
C67 O14 Ti16 131.8(9) . .
C67 O14 Ti10 124.7(9) . .
Ti16 O14 Ti10 103.4(3) . .
C57 O15 Ti10 128.2(6) . .
C83 O16 Ti11 128.7(6) . .
P21 O17 Ti11 136.8(4) . .
P22 O18 Ti13 136.7(4) . .
C18 O19 Ti17 134.0(8) . .
C18 O19 Ti13 124.1(8) . .
Ti17 O19 Ti13 101.8(3) . .
C64 O20 Ti10 149.6(9) . .
C57 O21 Ti16 127.6(6) . .
C12 O22 Ti17 132.1(8) . .
C12 O22 Ti15 123.9(8) . .
Ti17 O22 Ti15 103.7(3) . .
P23 O23 Ti14 134.4(4) . .
C95 O24 Ti9 166.8(11) . .
Ti18 O25 Ti20 105.9(3) . .
Ti18 O25 Ti19 146.8(4) . .
Ti20 O25 Ti19 104.0(4) . .
P22 O26 Ti17 143.3(5) . 2_866
Ti13 O27 Ti15 136.8(3) 2_866 .
C70 O28 Ti16 167.7(11) . .
P21 O30 Ti9 154.6(5) . 2_656
P22 O31 Ti15 139.0(4) . .
P O32 Ti19 138.0(5) . .
C31 O33 Ti19 128.2(8) . .
P23 O34 Ti16 155.2(5) . 2_755
C5 O35 Ti15 130.7(7) . .
P O36 Ti20 146.6(6) . 2_665
Ti18 O37 Ti19 141.5(5) . 2_665
C76 O38 Ti14 143.9(11) . .
P O39 Ti18 135.8(5) . .
C90 O40 Ti12 144.5(12) . .
C44 O41 Ti20 129.4(10) . .
C44 O41 Ti18 129.4(10) . .
Ti20 O41 Ti18 101.1(3) . .
C24 O42 Ti15 143.5(9) . .
C21 O43 Ti13 147.4(14) . .
C15 O46 Ti17 168.7(16) . .
C31 O49 Ti20 126.9(6) . .
C41 O53 Ti18 151.4(18) . .
C50 O54 Ti20 128.3(14) . .
C50 O54 Ti19 129.3(14) . .
Ti20 O54 Ti19 102.4(4) . .
Ti19 O55 C40 134.2(12) . .
C47 O56 Ti20 170.0(15) . .
C90 C91 C105 38.4(17) . .
C90 C105 C91 55(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti9 O24 1.761(7) .
Ti9 O30 1.913(6) 2_656
Ti9 O0AA 1.958(7) .
Ti9 O7 1.973(7) .
Ti9 O6 1.983(6) .
Ti9 O4 2.087(6) .
Ti9 Ti12 3.094(3) .
Ti9 Ti11 3.118(2) .
Ti10 O20 1.777(7) .
Ti10 O8 1.863(6) 2_755
Ti10 O12 1.977(6) .
Ti10 O5 1.994(7) .
Ti10 O14 2.028(7) .
Ti10 O15 2.179(7) .
Ti10 Ti16 3.140(3) .
Ti11 O13 1.781(6) .
Ti11 O3 1.856(6) 2_656
Ti11 O17 1.956(7) .
Ti11 O6 1.979(6) .
Ti11 O7 2.034(7) .
Ti11 O16 2.151(6) .
Ti12 O3 1.766(6) .
Ti12 O40 1.794(7) .
Ti12 O6 1.902(6) .
Ti12 O9 1.972(6) .
Ti12 O0AA 2.032(7) .
Ti13 O27 1.765(6) 2_866
Ti13 O43 1.794(6) .
Ti13 O1AA 1.899(6) .
Ti13 O18 1.954(7) .
Ti13 O19 2.034(7) .
Ti13 Ti17 3.092(3) .
Ti13 Ti15 3.368(2) 2_866
Ti14 O8 1.745(6) .
Ti14 O38 1.797(8) .
Ti14 O5 1.891(7) .
Ti14 O23 1.959(7) .
Ti14 O10 2.036(7) .
Ti14 Ti16 3.095(3) .
Ti15 O42 1.777(7) .
Ti15 O27 1.857(7) .
Ti15 O31 1.951(8) .
Ti15 O1AA 2.010(5) .
Ti15 O22 2.018(8) .
Ti15 O35 2.113(7) .
Ti15 Ti17 3.143(3) .
Ti15 Ti13 3.368(2) 2_866
Ti16 O28 1.771(7) .
Ti16 O34 1.913(6) 2_755
Ti16 O10 1.962(7) .
Ti16 O14 1.972(8) .
Ti16 O5 1.994(6) .
Ti16 O21 2.076(6) .
Ti17 O46 1.763(8) .
Ti17 O26 1.947(8) 2_866
Ti17 O19 1.951(7) .
Ti17 O1AA 1.973(6) .
Ti17 O22 1.980(7) .
Ti17 O11A 2.129(7) .
Ti18 O37 1.770(8) .
Ti18 O53 1.783(8) .
Ti18 O25 1.895(8) .
Ti18 O39 1.963(9) .
Ti18 O41 2.038(9) .
Ti18 Ti20 3.081(3) .
Ti19 O55 1.764(9) .
Ti19 O37 1.849(7) 2_665
Ti19 O32 1.951(9) .
Ti19 O25 2.015(8) .
Ti19 O54 2.054(10) .
Ti19 O33 2.143(7) .
Ti19 Ti20 3.137(3) .
Ti20 O56 1.767(9) .
Ti20 O36 1.937(8) 2_665
Ti20 O41 1.951(9) .
Ti20 O25 1.964(8) .
Ti20 O54 1.970(9) .
Ti20 O49 2.108(8) .
Cu5 N2 2.026(9) .
Cu5 Cu8 2.602(2) .
Cu5 I3 2.6373(18) .
Cu5 Cu6 2.6447(19) .
Cu5 I2 2.6618(15) .
Cu5 Cu7 2.7249(19) .
Cu5 I1 2.7685(17) .
Cu6 N1 2.037(8) .
Cu6 Cu7 2.6297(19) .
Cu6 I3 2.6518(15) .
Cu6 I4 2.6807(18) .
Cu6 I2 2.7028(16) .
Cu6 Cu8 2.7399(19) .
Cu7 N4 2.027(8) .
Cu7 Cu8 2.5901(19) .
Cu7 I4 2.6486(16) .
Cu7 I1 2.6583(16) .
Cu7 I3 2.7454(18) .
Cu8 N3 2.016(8) .
Cu8 I1 2.6430(15) .
Cu8 I4 2.7038(16) .
Cu8 I2 2.7339(17) .
P O39 1.506(9) .
P O32 1.510(9) .
P O36 1.534(8) .
P C32 1.804(10) .
P21 O9 1.521(7) .
P21 O17 1.526(7) .
P21 O30 1.527(7) .
P21 C104 1.797(9) .
P22 O26 1.513(8) .
P22 O18 1.516(7) .
P22 O31 1.518(7) .
P22 C6 1.786(11) .
P23 O12 1.513(7) .
P23 O34 1.520(7) .
P23 O23 1.525(7) .
P23 C58 1.805(9) .
C1 N3 1.318(14) .
C1 C2 1.370(17) .
C2 N8 1.339(16) .
C3 N8 1.346(13) .
C3 C4 1.361(13) .
C3 C5 1.509(14) .
C3BA C53 1.360(16) .
C3BA N7 1.373(14) .
C4 N3 1.344(12) .
C5 O35 1.229(11) .
C5 O11A 1.273(12) .
C6 C7 1.35(2) .
C6 C11 1.38(2) .
C7 C8 1.37(2) .
C8 C9 1.31(3) .
C9 C10 1.29(3) .
C10 C11 1.46(3) .
C12 C14 1.47(2) .
C12 O22 1.471(13) .
C12 C13 1.51(2) .
C15 C16 1.29(6) .
C15 C17 1.40(6) .
C15 O46 1.511(10) .
C16 C17 2.00(7) .
C18 C19 1.39(2) .
C18 O19 1.433(12) .
C18 C20 1.498(19) .
C21 C22 1.33(3) .
C21 O43 1.402(19) .
C21 C23 1.50(4) .
C24 C26 1.41(2) .
C24 C25 1.42(3) .
C24 O42 1.426(16) .
C27 N1 1.331(12) .
C27 C28 1.385(14) .
C28 N6 1.307(15) .
C28 C31 1.524(14) .
C29 N6 1.341(18) .
C29 C30 1.361(18) .
C30 N1 1.313(15) .
C31 O33 1.245(13) .
C31 O49 1.263(13) .
C32 C33 1.3900 .
C32 C37 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C35 C36 1.3900 .
C36 C37 1.3900 .
C38 C39 1.45(8) .
C38 C40 1.48(2) .
C39 C40 1.65(6) .
C40 O55 1.79(4) .
C41 C43 1.27(4) .
C41 C42 1.28(4) .
C41 O53 1.37(2) .
C44 C45 1.41(3) .
C44 O41 1.418(15) .
C44 C46 1.477(18) .
C47 C49 1.27(4) .
C47 C48 1.29(3) .
C47 O56 1.38(2) .
C50 C51 1.28(4) .
C50 O54 1.42(2) .
C50 C52 1.45(3) .
C53 N4 1.315(14) .
C55 N4 1.339(12) .
C55 C56 1.395(13) .
C56 N7 1.303(13) .
C56 C57 1.505(13) .
C57 O15 1.238(12) .
C57 O21 1.268(11) .
C58 C63 1.333(16) .
C58 C59 1.346(16) .
C59 C60 1.410(17) .
C60 C61 1.34(2) .
C61 C62 1.32(2) .
C62 C63 1.390(19) .
C64 O20 1.407(13) .
C64 C66 1.42(2) .
C64 C65 1.43(2) .
C67 C69 1.322(19) .
C67 C68 1.454(17) .
C67 O14 1.456(13) .
C70 C72 1.33(3) .
C70 C71 1.442(18) .
C70 O28 1.446(19) .
C73 C75 1.32(3) .
C73 C74 1.44(3) .
C73 O10 1.450(17) .
C76 C77 1.34(3) .
C76 O38 1.392(17) .
C76 C78 1.43(3) .
C79 C80 1.370(17) .
C79 N2 1.373(15) .
C80 N5 1.327(14) .
C81 N5 1.354(13) .
C81 C82 1.359(13) .
C81 C83 1.506(12) .
C82 N2 1.335(12) .
C83 O4 1.246(11) .
C83 O16 1.249(11) .
C84 C85 1.355(16) .
C84 C104 1.359(14) .
C85 C86 1.308(19) .
C86 C87 1.34(2) .
C87 C88 1.413(19) .
C88 C104 1.376(16) .
C90 C105 1.25(5) .
C90 O40 1.40(2) .
C90 C91 1.65(4) .
C92 C94 1.40(2) .
C92 O0AA 1.432(13) .
C92 C93 1.467(18) .
C95 C96 1.29(3) .
C95 O24 1.435(16) .
C95 C97 1.47(3) .
C98 C100 1.38(2) .
C98 O7 1.424(13) .
C98 C99 1.456(18) .
C101 C103 1.38(3) .
C101 O13 1.442(15) .
C101 C102 1.48(3) .
O3 Ti11 1.856(6) 2_656
O8 Ti10 1.863(6) 2_755
O26 Ti17 1.947(8) 2_866
O27 Ti13 1.765(6) 2_866
O30 Ti9 1.913(6) 2_656
O34 Ti16 1.913(6) 2_755
O36 Ti20 1.937(8) 2_665
O37 Ti19 1.849(7) 2_665
C91 C105 2.00(6) .
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 0.000 0.500 0.000 67.9 1.2
2 0.074 0.329 0.126 28.1 0.1
3 -0.060 0.776 0.280 552.2 9.3
4 0.059 0.224 0.720 551.8 7.6
5 -0.074 0.671 0.874 28.1 -0.1
6 0.135 0.185 0.336 52.7 0.5
7 0.157 0.472 0.670 6.4 0.3
8 0.278 0.265 0.053 7.4 0.3
9 0.370 0.884 0.916 14.4 -0.1
10 0.394 0.173 0.280 6.3 -0.1
11 0.630 0.116 0.084 14.5 0.3
12 0.611 0.826 0.720 6.9 0.1
13 0.867 0.815 0.664 52.0 0.4
14 0.722 0.735 0.947 7.4 0.4
15 0.843 0.528 0.330 5.9 0.1
