#------------------------------------------------------------------------------
#$Date: 2017-02-11 02:19:37 +0200 (Sat, 11 Feb 2017) $
#$Revision: 191982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/51/4345192.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_4345192
loop_
_publ_author_name
'Wang, Jian-Fang'
'Fang, Wei-Hui'
'Li, Dong-Sheng'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 Cocrystal of {Ti4} and {Ti6} Clusters with Enhanced Photochemical
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02913
_journal_year                    2017
_chemical_formula_sum            'C132 H228 Br4 Cl2 Cu2 N2 O56 P6 Ti14'
_chemical_formula_weight         4113.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.654(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   30.412(10)
_cell_length_b                   13.125(5)
_cell_length_c                   24.283(9)
_cell_measurement_reflns_used    23567
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4121
_cell_measurement_theta_min      2.3055
_cell_volume                     9526(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            72844
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.383
_diffrn_reflns_theta_min         2.307
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5056
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.8000
_exptl_crystal_size_mid          0.7000
_exptl_crystal_size_min          0.5000
_refine_diff_density_max         1.082
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         21491
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1625P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2374
_refine_ls_wR_factor_ref         0.2871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13159
_reflns_number_total             21491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02913_si_002.cif
_cod_data_source_block           PTC-57
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        9525(6)
_cod_database_code               4345192
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.5056
_shelx_estimated_absorpt_t_max   1.0000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cl Cl 0.11979(7) 0.08265(18) 0.17388(7) 0.1114(6) Uani 1 1 d . . .
Ti1 Ti -0.03376(3) 0.03126(6) 0.36951(3) 0.0551(2) Uani 1 1 d . . .
Ti2 Ti 0.04424(2) -0.08675(6) 0.44313(3) 0.0505(2) Uani 1 1 d . . .
Ti3 Ti 0.01233(2) 0.18500(6) 0.46174(3) 0.0512(2) Uani 1 1 d . . .
Ti4 Ti 0.33437(3) 0.63431(8) 0.80538(4) 0.0720(3) Uani 1 1 d . . .
Ti5 Ti 0.41093(3) 0.63132(8) 0.73191(4) 0.0716(3) Uani 1 1 d . . .
Ti6 Ti 0.31037(3) 0.67211(8) 0.67123(4) 0.0709(3) Uani 1 1 d . . .
Ti7 Ti 0.33641(3) 0.85803(7) 0.75503(4) 0.0696(3) Uani 1 1 d . . .
Cu Cu 0.27564(6) 0.36112(11) 0.44554(6) 0.1789(7) Uani 1 1 d . . .
Br1 Br 0.34220(8) 0.2966(2) 0.47306(15) 0.373(2) Uani 1 1 d . . .
Br2 Br 0.20874(5) 0.42307(10) 0.41615(5) 0.1697(5) Uani 1 1 d . . .
P1 P 0.41760(5) 0.76732(12) 0.83868(6) 0.0728(4) Uani 1 1 d . . .
P2 P 0.38435(5) 0.81873(12) 0.65372(6) 0.0732(4) Uani 1 1 d . . .
P3 P 0.09367(4) 0.06106(9) 0.54168(5) 0.0529(3) Uani 1 1 d . . .
N1 N 0.15815(18) 0.1842(4) 0.2613(2) 0.0925(15) Uani 1 1 d . . .
C1 C 0.1597(2) 0.2212(6) 0.3131(3) 0.103(2) Uani 1 1 d . . .
H1 H 0.1858 0.2583 0.3292 0.124 Uiso 1 1 calc R U .
C2 C 0.12710(19) 0.2103(5) 0.3452(3) 0.0815(16) Uani 1 1 d . . .
H2 H 0.1300 0.2404 0.3812 0.098 Uiso 1 1 calc R U .
C3 C 0.08993(16) 0.1536(4) 0.32226(19) 0.0600(10) Uani 1 1 d . . .
C4 C 0.08676(17) 0.1126(4) 0.2693(2) 0.0674(12) Uani 1 1 d . . .
H4 H 0.0616 0.0733 0.2526 0.081 Uiso 1 1 calc R U .
C5 C 0.12197(19) 0.1314(5) 0.2413(2) 0.0767(14) Uani 1 1 d . . .
C6 C 0.05258(15) 0.1389(4) 0.35446(19) 0.0584(10) Uani 1 1 d . . .
C7 C 0.1640(2) 0.1584(5) 0.6114(3) 0.0855(16) Uani 1 1 d . . .
H7 H 0.1462 0.1535 0.6395 0.103 Uiso 1 1 calc R U .
C8 C 0.2043(2) 0.2081(6) 0.6226(3) 0.107(2) Uani 1 1 d . . .
H8 H 0.2143 0.2374 0.6585 0.128 Uiso 1 1 calc R U .
C9 C 0.2305(2) 0.2158(6) 0.5821(4) 0.115(3) Uani 1 1 d . . .
H9 H 0.2577 0.2530 0.5898 0.138 Uiso 1 1 calc R U .
C10 C 0.2177(2) 0.1704(6) 0.5307(4) 0.115(3) Uani 1 1 d . . .
H10 H 0.2369 0.1717 0.5040 0.138 Uiso 1 1 calc R U .
C11 C 0.17529(18) 0.1213(5) 0.5180(3) 0.0832(16) Uani 1 1 d . . .
H11 H 0.1651 0.0926 0.4820 0.100 Uiso 1 1 d R U .
C12 C 0.14902(15) 0.1144(3) 0.55825(19) 0.0581(10) Uani 1 1 d . . .
C13A C 0.0868(6) 0.4076(13) 0.5213(8) 0.117(6) Uani 0.5 1 d . . P
C13B C 0.0996(8) 0.380(2) 0.4961(11) 0.140(8) Uiso 0.5 1 d . . P
C14 C 0.0581(3) 0.3902(5) 0.4583(4) 0.109(2) Uani 1 1 d . . .
H14 H 0.0738 0.3638 0.4284 0.131 Uiso 1 1 d R U .
C15 C 0.0390(4) 0.4873(8) 0.4383(6) 0.200(6) Uani 1 1 d . . .
H15A H 0.0079 0.4908 0.4440 0.300 Uiso 1 1 calc R U .
H15B H 0.0397 0.4943 0.3983 0.300 Uiso 1 1 calc R U .
H15C H 0.0563 0.5425 0.4592 0.300 Uiso 1 1 calc R U .
C16 C -0.0937(3) 0.2955(8) 0.4129(4) 0.137(3) Uani 1 1 d . . .
H16A H -0.0701 0.3230 0.4421 0.205 Uiso 1 1 calc R U .
H16B H -0.1116 0.2460 0.4294 0.205 Uiso 1 1 calc R U .
H16C H -0.1130 0.3512 0.3958 0.205 Uiso 1 1 calc R U .
C17 C -0.0737(2) 0.2461(5) 0.3706(2) 0.0893(18) Uani 1 1 d . . .
H17 H -0.0979 0.2034 0.3484 0.107 Uiso 1 1 calc R U .
C18 C -0.0571(3) 0.3120(8) 0.3292(4) 0.160(5) Uani 1 1 d . . .
H18A H -0.0793 0.3652 0.3163 0.240 Uiso 1 1 calc R U .
H18B H -0.0524 0.2707 0.2972 0.240 Uiso 1 1 calc R U .
H18C H -0.0288 0.3437 0.3468 0.240 Uiso 1 1 calc R U .
C19 C -0.0686(5) 0.0202(14) 0.2015(4) 0.247(8) Uani 1 1 d . . .
H19A H -0.0885 0.0382 0.1663 0.371 Uiso 1 1 calc DR U .
H19B H -0.0568 -0.0486 0.1985 0.371 Uiso 1 1 calc R U .
H19C H -0.0438 0.0688 0.2089 0.371 Uiso 1 1 calc DR U .
C20 C -0.0949(3) 0.0236(10) 0.2498(3) 0.157(4) Uani 1 1 d D . .
H20 H -0.1033 0.0973 0.2467 0.189 Uiso 1 1 calc DR U .
C21 C -0.1372(4) -0.0154(15) 0.2491(6) 0.254(9) Uani 1 1 d D . .
H21A H -0.1571 0.0052 0.2145 0.382 Uiso 1 1 calc R U .
H21B H -0.1488 0.0108 0.2814 0.382 Uiso 1 1 calc R U .
H21C H -0.1356 -0.0899 0.2511 0.382 Uiso 1 1 calc R U .
C22 C -0.0101(2) -0.2891(4) 0.3708(2) 0.0883(17) Uani 1 1 d . . .
H22A H -0.0166 -0.3472 0.3452 0.132 Uiso 1 1 calc R U .
H22B H -0.0295 -0.2921 0.3989 0.132 Uiso 1 1 calc R U .
H22C H 0.0213 -0.2915 0.3895 0.132 Uiso 1 1 calc R U .
C23 C -0.01884(19) -0.1907(4) 0.3378(2) 0.0704(13) Uani 1 1 d . . .
H23 H -0.0517 -0.1860 0.3226 0.084 Uiso 1 1 calc R U .
C24 C 0.0054(3) -0.1859(6) 0.2899(2) 0.099(2) Uani 1 1 d . . .
H24A H 0.0377 -0.1868 0.3041 0.148 Uiso 1 1 d R U .
H24B H -0.0027 -0.1232 0.2686 0.148 Uiso 1 1 d R U .
H24C H -0.0029 -0.2450 0.2655 0.148 Uiso 1 1 d R U .
C25A C 0.1534(11) -0.203(5) 0.4417(12) 0.31(3) Uani 0.5 1 d . . P
C25B C 0.1315(6) -0.2773(14) 0.4216(10) 0.121(6) Uani 0.5 1 d . . P
H25A H 0.1236 -0.3474 0.4183 0.145 Uiso 0.5 1 calc R U P
C26 C 0.1276(3) -0.1607(10) 0.4059(5) 0.151(4) Uani 1 1 d . U .
C27A C 0.1558(8) -0.101(3) 0.3808(19) 0.194(16) Uani 0.5 1 d . . P
C27B C 0.1387(8) -0.141(2) 0.3484(12) 0.146(8) Uani 0.5 1 d . U P
H27A H 0.1334 -0.1556 0.3095 0.175 Uiso 0.5 1 calc R U P
C28 C 0.4462(3) 0.8545(7) 0.9416(3) 0.119(3) Uani 1 1 d . . .
H28 H 0.4157 0.8727 0.9399 0.143 Uiso 1 1 calc R U .
C29 C 0.4783(3) 0.8792(8) 0.9898(4) 0.140(4) Uani 1 1 d . . .
H29 H 0.4692 0.9129 1.0204 0.168 Uiso 1 1 calc R U .
C30 C 0.5213(4) 0.8557(7) 0.9925(4) 0.131(3) Uani 1 1 d . . .
H30 H 0.5426 0.8725 1.0250 0.157 Uiso 1 1 calc R U .
C31 C 0.5349(3) 0.8071(7) 0.9482(4) 0.122(3) Uani 1 1 d . . .
H31 H 0.5657 0.7923 0.9494 0.147 Uiso 1 1 calc R U .
C32 C 0.5028(2) 0.7799(6) 0.9013(3) 0.101(2) Uani 1 1 d . . .
H32 H 0.5118 0.7434 0.8715 0.122 Uiso 1 1 calc R U .
C33 C 0.45871(19) 0.8052(5) 0.8981(3) 0.0817(15) Uani 1 1 d . . .
C34 C 0.4321(3) 0.8476(8) 0.5681(4) 0.133(3) Uani 1 1 d . . .
H34 H 0.4402 0.7778 0.5728 0.160 Uiso 1 1 calc R U .
C35 C 0.4466(4) 0.9046(11) 0.5271(5) 0.157(4) Uani 1 1 d . . .
H35 H 0.4633 0.8726 0.5025 0.188 Uiso 1 1 calc R U .
C36 C 0.4373(4) 1.0052(12) 0.5214(5) 0.160(5) Uani 1 1 d . . .
H36 H 0.4500 1.0445 0.4954 0.192 Uiso 1 1 calc R U .
C37 C 0.4091(4) 1.0518(8) 0.5538(5) 0.152(4) Uani 1 1 d . . .
H37 H 0.3998 1.1206 0.5474 0.183 Uiso 1 1 calc R U .
C38 C 0.3952(3) 0.9946(6) 0.5951(3) 0.121(3) Uani 1 1 d . . .
H38 H 0.3780 1.0265 0.6191 0.146 Uiso 1 1 calc R U .
C39 C 0.4056(2) 0.8925(6) 0.6026(3) 0.0932(18) Uani 1 1 d . . .
C40 C 0.5113(3) 0.5694(10) 0.6638(5) 0.166(3) Uani 1 1 d . . .
H40A H 0.5091 0.6438 0.6642 0.248 Uiso 1 1 calc R U .
H40B H 0.4894 0.5422 0.6326 0.248 Uiso 1 1 calc R U .
H40C H 0.5415 0.5495 0.6591 0.248 Uiso 1 1 calc R U .
C41 C 0.5024(3) 0.5284(11) 0.7166(6) 0.166(3) Uani 1 1 d . U .
C42A C 0.5335(4) 0.569(3) 0.7651(8) 0.242(14) Uani 0.7 1 d . U P
H42A H 0.5214 0.5988 0.7966 0.290 Uiso 0.7 1 calc R U P
H42B H 0.5632 0.5938 0.7599 0.290 Uiso 0.7 1 calc R U P
C42B C 0.5149(13) 0.437(4) 0.739(2) 0.20(2) Uani 0.3 1 d . . P
H42C H 0.5356 0.3944 0.7222 0.239 Uiso 0.3 1 calc R U P
H42D H 0.4939 0.3993 0.7588 0.239 Uiso 0.3 1 calc R U P
C43A C 0.2026(5) 0.548(2) 0.5652(10) 0.167(11) Uani 0.7 1 d . . P
C43B C 0.2217(11) 0.500(3) 0.5731(16) 0.133(17) Uani 0.3 1 d . . P
C44 C 0.2462(3) 0.5908(8) 0.5606(4) 0.132(3) Uani 1 1 d . . .
C45 C 0.2498(4) 0.6652(11) 0.5193(4) 0.182(5) Uani 1 1 d . . .
H45A H 0.2290 0.6485 0.4846 0.273 Uiso 1 1 d R U .
H45B H 0.2805 0.6653 0.5122 0.273 Uiso 1 1 d R U .
H45C H 0.2426 0.7328 0.5323 0.273 Uiso 1 1 d R U .
C46A C 0.3766(8) 0.4006(12) 0.6555(9) 0.125(6) Uani 0.5 1 d . . P
H46A H 0.3969 0.3601 0.6817 0.150 Uiso 0.5 1 d R U P
C46B C 0.3415(10) 0.4078(15) 0.6236(11) 0.168(10) Uani 0.5 1 d . . P
C47 C 0.3668(3) 0.4983(6) 0.6283(3) 0.109(2) Uani 1 1 d . . .
H47 H 0.3344 0.5046 0.6109 0.131 Uiso 1 1 d R U .
C48 C 0.3805(4) 0.5441(7) 0.5789(4) 0.146(4) Uani 1 1 d . . .
H48A H 0.4125 0.5605 0.5877 0.218 Uiso 1 1 d R U .
H48B H 0.3633 0.6066 0.5687 0.218 Uiso 1 1 d R U .
H48C H 0.3749 0.4960 0.5475 0.218 Uiso 1 1 d R U .
C49 C 0.2618(3) 0.4257(6) 0.7333(5) 0.147(4) Uani 1 1 d . . .
H49A H 0.2741 0.4062 0.7721 0.220 Uiso 1 1 d R U .
H49B H 0.2841 0.4129 0.7098 0.220 Uiso 1 1 d R U .
H49C H 0.2349 0.3853 0.7195 0.220 Uiso 1 1 d R U .
C50 C 0.2503(2) 0.5336(5) 0.7314(4) 0.103(2) Uani 1 1 d . . .
H50 H 0.2367 0.5417 0.6908 0.123 Uiso 1 1 calc R U .
C51 C 0.2164(3) 0.5742(8) 0.7566(6) 0.172(5) Uani 1 1 d . . .
H51A H 0.2045 0.5207 0.7779 0.258 Uiso 1 1 calc R U .
H51B H 0.1924 0.6007 0.7276 0.258 Uiso 1 1 calc R U .
H51C H 0.2287 0.6295 0.7820 0.258 Uiso 1 1 calc R U .
C52 C 0.2688(5) 0.4450(13) 0.8978(6) 0.235(8) Uani 1 1 d . . .
H52A H 0.2671 0.4053 0.9315 0.352 Uiso 1 1 calc R U .
H52B H 0.2708 0.3986 0.8667 0.352 Uiso 1 1 calc R U .
H52C H 0.2420 0.4875 0.8880 0.352 Uiso 1 1 calc R U .
C53 C 0.3098(4) 0.5122(8) 0.9089(4) 0.137(3) Uani 1 1 d . . .
H53 H 0.3358 0.4643 0.9168 0.165 Uiso 1 1 calc R U .
C54 C 0.3159(5) 0.5804(12) 0.9546(4) 0.196(6) Uani 1 1 d . . .
H54A H 0.2876 0.6153 0.9558 0.295 Uiso 1 1 calc R U .
H54B H 0.3388 0.6307 0.9501 0.295 Uiso 1 1 calc R U .
H54C H 0.3255 0.5425 0.9895 0.295 Uiso 1 1 calc R U .
C55 C 0.2392(3) 0.8540(7) 0.8252(4) 0.132(3) Uani 1 1 d . . .
H55A H 0.2186 0.8482 0.8517 0.197 Uiso 1 1 calc R U .
H55B H 0.2268 0.8173 0.7906 0.197 Uiso 1 1 calc R U .
H55C H 0.2432 0.9259 0.8166 0.197 Uiso 1 1 calc R U .
C56 C 0.2824(2) 0.8098(7) 0.8501(3) 0.110(2) Uani 1 1 d . . .
H56 H 0.2745 0.7467 0.8692 0.132 Uiso 1 1 calc R U .
C57 C 0.3121(3) 0.8685(7) 0.8960(4) 0.121(3) Uani 1 1 d . . .
H57A H 0.3273 0.9230 0.8793 0.182 Uiso 1 1 d R U .
H57B H 0.3343 0.8225 0.9172 0.182 Uiso 1 1 d R U .
H57C H 0.2938 0.8981 0.9211 0.182 Uiso 1 1 d R U .
C58 C 0.2769(6) 1.1325(9) 0.7784(7) 0.172(7) Uani 0.7 1 d . U P
H58A H 0.2796 1.1973 0.7988 0.259 Uiso 1 1 d R U .
H58B H 0.2581 1.0857 0.7954 0.259 Uiso 1 1 d R U .
H58C H 0.2631 1.1446 0.7392 0.259 Uiso 1 1 d R U .
C59 C 0.3154(5) 1.0896(7) 0.7778(8) 0.183(6) Uani 1 1 d . U .
C60 C 0.3293(6) 1.1404(9) 0.7191(8) 0.243(8) Uani 1 1 d . . .
H60A H 0.3029 1.1336 0.6894 0.365 Uiso 1 1 d R U .
H60B H 0.3544 1.1030 0.7086 0.365 Uiso 1 1 d R U .
H60C H 0.3373 1.2126 0.7244 0.365 Uiso 1 1 d R U .
C61 C 0.2070(3) 0.8240(11) 0.6578(6) 0.185(5) Uani 1 1 d . . .
H61A H 0.1872 0.8534 0.6252 0.277 Uiso 1 1 calc R U .
H61B H 0.1949 0.8377 0.6917 0.277 Uiso 1 1 calc R U .
H61C H 0.2092 0.7502 0.6526 0.277 Uiso 1 1 calc R U .
C62 C 0.2501(2) 0.8682(6) 0.6632(4) 0.106(2) Uani 1 1 d . . .
H62 H 0.2486 0.9256 0.6899 0.127 Uiso 1 1 calc R U .
C63 C 0.2636(3) 0.9217(7) 0.6135(4) 0.125(3) Uani 1 1 d . . .
H63A H 0.2758 0.8719 0.5904 0.187 Uiso 1 1 d R U .
H63B H 0.2863 0.9733 0.6270 0.187 Uiso 1 1 d R U .
H63C H 0.2373 0.9546 0.5912 0.187 Uiso 1 1 d R U .
C64 C 0.3917(8) 0.3593(12) 0.8328(14) 0.293(18) Uani 0.7 1 d . . P
H64A H 0.3679 0.3332 0.8055 0.352 Uiso 1 1 d R U .
H64B H 0.4094 0.3145 0.8585 0.352 Uiso 1 1 d R U .
C65 C 0.4021(4) 0.4547(8) 0.8172(5) 0.154(4) Uani 1 1 d . . .
H65 H 0.3817 0.4642 0.8448 0.184 Uiso 1 1 d R U .
C66 C 0.4430(4) 0.4752(9) 0.8625(5) 0.189(6) Uani 1 1 d . . .
H66A H 0.4471 0.4186 0.8893 0.284 Uiso 1 1 calc R U .
H66B H 0.4385 0.5385 0.8822 0.284 Uiso 1 1 calc R U .
H66C H 0.4695 0.4816 0.8453 0.284 Uiso 1 1 calc R U .
O1 O 0.01074(9) 0.0363(2) 0.44070(11) 0.0530(6) Uani 1 1 d . . .
O2 O 0.02838(9) -0.1782(2) 0.48931(12) 0.0531(6) Uani 1 1 d . . .
O3 O 0.08301(10) 0.0151(3) 0.59555(13) 0.0621(8) Uani 1 1 d . . .
O4 O 0.09340(10) -0.0198(2) 0.49636(13) 0.0585(7) Uani 1 1 d . . .
O5 O 0.06316(10) 0.1506(2) 0.52073(12) 0.0558(7) Uani 1 1 d . . .
O6 O 0.05585(11) 0.1845(3) 0.40084(13) 0.0640(8) Uani 1 1 d . . .
O7 O 0.02048(11) 0.0819(3) 0.33265(12) 0.0631(8) Uani 1 1 d . . .
O8 O 0.08483(11) -0.1344(3) 0.40379(15) 0.0758(10) Uani 1 1 d . . .
O9 O -0.00614(10) -0.1045(2) 0.37510(12) 0.0557(7) Uani 1 1 d . . .
O10 O -0.06689(12) 0.0280(3) 0.30143(13) 0.0737(9) Uani 1 1 d . . .
O11 O -0.03814(10) 0.1752(2) 0.39394(12) 0.0570(7) Uani 1 1 d . . .
O12 O 0.02395(11) 0.3191(2) 0.46460(14) 0.0643(8) Uani 1 1 d . . .
O13 O 0.35552(10) 0.7119(2) 0.74119(14) 0.0616(7) Uani 1 1 d . . .
O14 O 0.42054(11) 0.7442(3) 0.68103(16) 0.0751(9) Uani 1 1 d . . .
O15 O 0.34306(12) 0.7599(3) 0.62493(15) 0.0739(9) Uani 1 1 d . . .
O16 O 0.37153(12) 0.8933(3) 0.69672(17) 0.0762(9) Uani 1 1 d . . .
O17 O 0.44116(11) 0.7117(3) 0.79723(16) 0.0762(9) Uani 1 1 d . . .
O18 O 0.38474(12) 0.6946(3) 0.86020(16) 0.0745(9) Uani 1 1 d . . .
O19 O 0.39195(12) 0.8626(3) 0.81232(16) 0.0739(9) Uani 1 1 d . . .
O20 O 0.31755(14) 0.9803(3) 0.76571(19) 0.0911(12) Uani 1 1 d . . .
O21 O 0.30653(12) 0.7723(3) 0.80761(16) 0.0764(9) Uani 1 1 d . . .
O22 O 0.38246(12) 0.5435(3) 0.78539(17) 0.0795(10) Uani 1 1 d . . .
O23 O 0.45733(13) 0.5593(4) 0.72295(19) 0.0924(12) Uani 1 1 d . . .
O24 O 0.36209(12) 0.5752(3) 0.67201(17) 0.0767(9) Uani 1 1 d . . .
O25 O 0.27054(13) 0.6274(3) 0.61540(18) 0.0856(11) Uani 1 1 d . . .
O26 O 0.28623(11) 0.8058(3) 0.69334(16) 0.0723(9) Uani 1 1 d . . .
O27 O 0.28989(12) 0.5974(3) 0.73525(18) 0.0788(10) Uani 1 1 d . . .
O28 O 0.31366(14) 0.5633(3) 0.85539(19) 0.0910(12) Uani 1 1 d . . .
C64' C 0.4129(9) 0.370(2) 0.7809(12) 0.107(7) Uiso 0.3 1 d . . P
H64C H 0.4447 0.3501 0.7837 0.128 Uiso 0.3 1 calc R U P
H64D H 0.3937 0.3607 0.7437 0.128 Uiso 0.3 1 calc R U P
C58' C 0.3514(12) 1.113(3) 0.8240(16) 0.149(12) Uiso 0.3 1 d . . P
H58D H 0.3785 1.0762 0.8190 0.223 Uiso 0.3 1 calc R U P
H58E H 0.3572 1.1861 0.8252 0.223 Uiso 0.3 1 calc R U P
H58F H 0.3429 1.0912 0.8593 0.223 Uiso 0.3 1 calc R U P
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'
Cl Cl 0.1484 0.1585 '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'
Br Br -0.2901 2.4595 '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
O10 Ti1 O3 92.79(15) . 3_556
O10 Ti1 O9 101.83(16) . .
O3 Ti1 O9 92.28(14) 3_556 .
O10 Ti1 O1 172.02(15) . .
O3 Ti1 O1 94.94(13) 3_556 .
O9 Ti1 O1 75.92(12) . .
O10 Ti1 O11 104.05(16) . .
O3 Ti1 O11 93.87(14) 3_556 .
O9 Ti1 O11 153.04(12) . .
O1 Ti1 O11 77.42(12) . .
O10 Ti1 O7 88.05(15) . .
O3 Ti1 O7 179.16(13) 3_556 .
O9 Ti1 O7 87.57(13) . .
O1 Ti1 O7 84.22(12) . .
O11 Ti1 O7 85.89(13) . .
O10 Ti1 Ti2 140.13(14) . .
O3 Ti1 Ti2 99.22(10) 3_556 .
O9 Ti1 Ti2 40.25(8) . .
O1 Ti1 Ti2 36.13(9) . .
O11 Ti1 Ti2 112.80(9) . .
O7 Ti1 Ti2 80.14(9) . .
O10 Ti1 Ti3 141.45(13) . .
O3 Ti1 Ti3 99.65(10) 3_556 .
O9 Ti1 Ti3 113.85(9) . .
O1 Ti1 Ti3 38.56(9) . .
O11 Ti1 Ti3 39.20(8) . .
O7 Ti1 Ti3 79.67(9) . .
Ti2 Ti1 Ti3 73.60(3) . .
O2 Ti2 O8 113.15(17) . .
O2 Ti2 O1 112.83(13) . .
O8 Ti2 O1 133.72(16) . .
O2 Ti2 O4 98.51(14) . .
O8 Ti2 O4 89.53(15) . .
O1 Ti2 O4 88.80(13) . .
O2 Ti2 O9 100.54(13) . .
O8 Ti2 O9 90.94(15) . .
O1 Ti2 O9 75.84(12) . .
O4 Ti2 O9 159.05(13) . .
O2 Ti2 Ti1 115.74(10) . .
O8 Ti2 Ti1 113.08(13) . .
O1 Ti2 Ti1 38.03(8) . .
O4 Ti2 Ti1 123.73(10) . .
O9 Ti2 Ti1 38.28(9) . .
O2 Ti2 Ti3 22.40(9) . 3_556
O8 Ti2 Ti3 135.48(14) . 3_556
O1 Ti2 Ti3 90.44(9) . 3_556
O4 Ti2 Ti3 98.09(10) . 3_556
O9 Ti2 Ti3 96.22(9) . 3_556
Ti1 Ti2 Ti3 98.76(4) . 3_556
O12 Ti3 O2 99.84(14) . 3_556
O12 Ti3 O5 94.28(15) . .
O2 Ti3 O5 92.87(13) 3_556 .
O12 Ti3 O1 162.76(14) . .
O2 Ti3 O1 97.30(12) 3_556 .
O5 Ti3 O1 86.63(12) . .
O12 Ti3 O11 101.92(14) . .
O2 Ti3 O11 91.27(13) 3_556 .
O5 Ti3 O11 162.33(13) . .
O1 Ti3 O11 75.81(12) . .
O12 Ti3 O6 83.58(14) . .
O2 Ti3 O6 175.37(13) 3_556 .
O5 Ti3 O6 89.97(13) . .
O1 Ti3 O6 79.20(12) . .
O11 Ti3 O6 84.94(12) . .
O12 Ti3 Ti1 135.69(12) . .
O2 Ti3 Ti1 99.30(10) 3_556 .
O5 Ti3 Ti1 124.16(10) . .
O1 Ti3 Ti1 37.97(8) . .
O11 Ti3 Ti1 38.18(9) . .
O6 Ti3 Ti1 76.07(9) . .
O12 Ti3 Ti2 117.99(11) . 3_556
O2 Ti3 Ti2 21.13(9) 3_556 3_556
O5 Ti3 Ti2 81.07(9) . 3_556
O1 Ti3 Ti2 79.19(8) . 3_556
O11 Ti3 Ti2 97.21(9) . 3_556
O6 Ti3 Ti2 157.02(10) . 3_556
Ti1 Ti3 Ti2 91.47(4) . 3_556
O28 Ti4 O18 94.54(19) . .
O28 Ti4 O21 104.85(19) . .
O18 Ti4 O21 84.25(16) . .
O28 Ti4 O22 102.94(19) . .
O18 Ti4 O22 83.87(16) . .
O21 Ti4 O22 150.49(16) . .
O28 Ti4 O27 100.76(19) . .
O18 Ti4 O27 164.68(16) . .
O21 Ti4 O27 91.11(16) . .
O22 Ti4 O27 93.30(17) . .
O28 Ti4 O13 175.36(19) . .
O18 Ti4 O13 90.01(15) . .
O21 Ti4 O13 76.50(15) . .
O22 Ti4 O13 76.59(15) . .
O27 Ti4 O13 74.71(14) . .
O28 Ti4 Ti5 141.38(16) . .
O18 Ti4 Ti5 80.10(11) . .
O21 Ti4 Ti5 112.49(11) . .
O22 Ti4 Ti5 38.65(11) . .
O27 Ti4 Ti5 88.28(12) . .
O13 Ti4 Ti5 38.73(9) . .
O28 Ti4 Ti7 142.90(16) . .
O18 Ti4 Ti7 79.84(11) . .
O21 Ti4 Ti7 38.35(11) . .
O22 Ti4 Ti7 112.72(12) . .
O27 Ti4 Ti7 87.45(11) . .
O13 Ti4 Ti7 39.08(9) . .
Ti5 Ti4 Ti7 74.23(3) . .
O28 Ti4 Ti6 137.77(16) . .
O18 Ti4 Ti6 127.69(12) . .
O21 Ti4 Ti6 82.60(12) . .
O22 Ti4 Ti6 83.52(12) . .
O27 Ti4 Ti6 37.03(11) . .
O13 Ti4 Ti6 37.68(9) . .
Ti5 Ti4 Ti6 59.41(4) . .
Ti7 Ti4 Ti6 59.34(3) . .
O23 Ti5 O17 97.00(19) . .
O23 Ti5 O14 96.39(19) . .
O17 Ti5 O14 90.06(17) . .
O23 Ti5 O24 102.52(19) . .
O17 Ti5 O24 160.37(16) . .
O14 Ti5 O24 89.84(16) . .
O23 Ti5 O13 178.22(19) . .
O17 Ti5 O13 84.61(15) . .
O14 Ti5 O13 84.35(14) . .
O24 Ti5 O13 75.84(15) . .
O23 Ti5 O22 102.75(19) . .
O17 Ti5 O22 88.85(17) . .
O14 Ti5 O22 160.82(15) . .
O24 Ti5 O22 84.86(17) . .
O13 Ti5 O22 76.48(14) . .
O23 Ti5 Ti4 140.19(16) . .
O17 Ti5 Ti4 79.88(11) . .
O14 Ti5 Ti4 123.13(11) . .
O24 Ti5 Ti4 83.76(12) . .
O13 Ti5 Ti4 39.30(9) . .
O22 Ti5 Ti4 37.98(10) . .
O23 Ti5 Ti6 139.70(16) . .
O17 Ti5 Ti6 122.96(11) . .
O14 Ti5 Ti6 79.97(11) . .
O24 Ti5 Ti6 37.95(11) . .
O13 Ti5 Ti6 38.80(10) . .
O22 Ti5 Ti6 84.58(11) . .
Ti4 Ti5 Ti6 61.19(4) . .
O25 Ti6 O15 95.91(17) . .
O25 Ti6 O26 105.40(18) . .
O15 Ti6 O26 83.74(16) . .
O25 Ti6 O24 102.88(19) . .
O15 Ti6 O24 84.32(16) . .
O26 Ti6 O24 150.23(16) . .
O25 Ti6 O27 99.52(18) . .
O15 Ti6 O27 164.58(15) . .
O26 Ti6 O27 92.20(16) . .
O24 Ti6 O27 92.13(17) . .
O25 Ti6 O13 174.15(17) . .
O15 Ti6 O13 89.57(14) . .
O26 Ti6 O13 77.17(14) . .
O24 Ti6 O13 75.57(15) . .
O27 Ti6 O13 75.01(14) . .
O25 Ti6 P2 121.88(15) . .
O15 Ti6 P2 25.98(10) . .
O26 Ti6 P2 78.57(11) . .
O24 Ti6 P2 78.78(12) . .
O27 Ti6 P2 138.60(12) . .
O13 Ti6 P2 63.59(10) . .
O25 Ti6 Ti7 144.10(15) . .
O15 Ti6 Ti7 80.01(11) . .
O26 Ti6 Ti7 38.82(10) . .
O24 Ti6 Ti7 112.06(12) . .
O27 Ti6 Ti7 87.49(12) . .
O13 Ti6 Ti7 39.06(9) . .
P2 Ti6 Ti7 60.16(4) . .
O25 Ti6 Ti5 140.57(15) . .
O15 Ti6 Ti5 79.76(11) . .
O26 Ti6 Ti5 112.92(11) . .
O24 Ti6 Ti5 37.86(11) . .
O27 Ti6 Ti5 88.21(11) . .
O13 Ti6 Ti5 38.62(9) . .
P2 Ti6 Ti5 60.03(4) . .
Ti7 Ti6 Ti5 74.27(3) . .
O25 Ti6 Ti4 136.43(14) . .
O15 Ti6 Ti4 127.62(11) . .
O26 Ti6 Ti4 83.74(11) . .
O24 Ti6 Ti4 82.18(12) . .
O27 Ti6 Ti4 36.96(11) . .
O13 Ti6 Ti4 38.05(9) . .
P2 Ti6 Ti4 101.64(4) . .
Ti7 Ti6 Ti4 59.45(4) . .
Ti5 Ti6 Ti4 59.40(3) . .
O20 Ti7 O16 97.3(2) . .
O20 Ti7 O19 97.44(18) . .
O16 Ti7 O19 89.57(16) . .
O20 Ti7 O21 102.6(2) . .
O16 Ti7 O21 159.95(16) . .
O19 Ti7 O21 89.87(16) . .
O20 Ti7 O26 101.31(18) . .
O16 Ti7 O26 89.00(15) . .
O19 Ti7 O26 161.23(15) . .
O21 Ti7 O26 85.14(16) . .
O20 Ti7 O13 177.27(17) . .
O16 Ti7 O13 83.94(14) . .
O19 Ti7 O13 84.97(14) . .
O21 Ti7 O13 76.04(14) . .
O26 Ti7 O13 76.26(14) . .
O20 Ti7 Ti6 138.83(15) . .
O16 Ti7 Ti6 79.93(11) . .
O19 Ti7 Ti6 123.45(11) . .
O21 Ti7 Ti6 83.69(12) . .
O26 Ti7 Ti6 38.02(10) . .
O13 Ti7 Ti6 38.94(9) . .
O20 Ti7 Ti4 139.70(17) . .
O16 Ti7 Ti4 122.77(12) . .
O19 Ti7 Ti4 80.37(11) . .
O21 Ti7 Ti4 37.61(10) . .
O26 Ti7 Ti4 84.69(11) . .
O13 Ti7 Ti4 39.35(9) . .
Ti6 Ti7 Ti4 61.21(4) . .
Br1 Cu Br2 178.54(13) . .
O17 P1 O18 109.9(2) . .
O17 P1 O19 112.1(2) . .
O18 P1 O19 109.4(2) . .
O17 P1 C33 108.7(3) . .
O18 P1 C33 107.3(3) . .
O19 P1 C33 109.3(3) . .
O15 P2 O14 109.9(2) . .
O15 P2 O16 110.0(2) . .
O14 P2 O16 111.5(2) . .
O15 P2 C39 109.1(3) . .
O14 P2 C39 108.9(3) . .
O16 P2 C39 107.3(3) . .
O15 P2 Ti6 34.95(14) . .
O14 P2 Ti6 91.50(15) . .
O16 P2 Ti6 91.19(15) . .
C39 P2 Ti6 144.1(2) . .
O5 P3 O4 111.91(17) . .
O5 P3 O3 112.17(18) . .
O4 P3 O3 111.63(19) . .
O5 P3 C12 105.1(2) . .
O4 P3 C12 108.2(2) . .
O3 P3 C12 107.44(19) . .
C5 N1 C1 114.8(5) . .
N1 C1 C2 126.0(6) . .
C1 C2 C3 116.7(5) . .
C4 C3 C2 119.7(4) . .
C4 C3 C6 120.3(4) . .
C2 C3 C6 120.0(4) . .
C3 C4 C5 117.3(5) . .
N1 C5 C4 125.4(5) . .
N1 C5 Cl 115.0(4) . .
C4 C5 Cl 119.5(5) . .
O6 C6 O7 125.5(4) . .
O6 C6 C3 117.4(4) . .
O7 C6 C3 117.1(4) . .
C8 C7 C12 120.2(6) . .
C7 C8 C9 120.4(7) . .
C10 C9 C8 121.0(6) . .
C9 C10 C11 119.0(7) . .
C12 C11 C10 120.0(6) . .
C11 C12 C7 119.4(5) . .
C11 C12 P3 120.6(4) . .
C7 C12 P3 119.7(4) . .
C13B C13A C14 61(2) . .
C13A C13B C14 87(3) . .
C13B C14 O12 116.6(12) . .
C13B C14 C15 123.5(13) . .
O12 C14 C15 110.8(7) . .
C13B C14 C13A 31.9(10) . .
O12 C14 C13A 105.4(8) . .
C15 C14 C13A 107.7(10) . .
C16 C17 O11 113.0(5) . .
C16 C17 C18 117.5(7) . .
O11 C17 C18 108.4(6) . .
C21 C20 O10 116.3(8) . .
C21 C20 C19 126.5(10) . .
O10 C20 C19 111.9(7) . .
O9 C23 C24 109.9(5) . .
O9 C23 C22 109.4(4) . .
C24 C23 C22 112.7(5) . .
C26 C25A C25B 81(2) . .
C26 C25A C27A 43(2) . .
C25B C25A C27A 109(2) . .
C25A C25B C26 48(2) . .
C25A C26 O8 131(2) . .
C25A C26 C27A 102(3) . .
O8 C26 C27A 120.9(18) . .
C25A C26 C27B 121(2) . .
O8 C26 C27B 107.5(13) . .
C27A C26 C27B 40.1(16) . .
C25A C26 C25B 51(3) . .
O8 C26 C25B 106.9(11) . .
C27A C26 C25B 129.1(17) . .
C27B C26 C25B 111.7(15) . .
C27B C27A C26 77(2) . .
C27B C27A C25A 98(4) . .
C26 C27A C25A 35.6(14) . .
C27A C27B C26 63(3) . .
C33 C28 C29 120.3(8) . .
C30 C29 C28 120.6(9) . .
C29 C30 C31 120.1(8) . .
C30 C31 C32 119.1(8) . .
C33 C32 C31 120.8(8) . .
C28 C33 C32 119.0(6) . .
C28 C33 P1 120.4(5) . .
C32 C33 P1 120.5(5) . .
C35 C34 C39 120.1(10) . .
C36 C35 C34 121.0(11) . .
C35 C36 C37 120.2(10) . .
C38 C37 C36 118.0(11) . .
C37 C38 C39 122.1(10) . .
C38 C39 C34 118.2(7) . .
C38 C39 P2 121.0(6) . .
C34 C39 P2 120.8(6) . .
C42B C41 C40 127(2) . .
C42B C41 O23 113.7(19) . .
C40 C41 O23 108.6(9) . .
C42B C41 C42A 84(2) . .
C40 C41 C42A 111.9(15) . .
O23 C41 C42A 107.1(11) . .
C41 C42A C42B 45.2(13) . .
C41 C42B C42A 50(2) . .
C43B C43A C44 73(2) . .
C43A C43B C44 73(3) . .
C45 C44 C43B 144.5(17) . .
C45 C44 C43A 120.5(14) . .
C43B C44 C43A 34(2) . .
C45 C44 O25 108.8(7) . .
C43B C44 O25 105.4(15) . .
C43A C44 O25 111.5(11) . .
C46B C46A C47 63.4(14) . .
C46A C46B C47 66.9(14) . .
C46B C47 C46A 49.7(12) . .
C46B C47 C48 120.8(13) . .
C46A C47 C48 132.0(10) . .
C46B C47 O24 120.5(13) . .
C46A C47 O24 108.2(9) . .
C48 C47 O24 112.6(6) . .
C51 C50 O27 114.9(6) . .
C51 C50 C49 123.2(8) . .
O27 C50 C49 111.5(6) . .
C54 C53 O28 112.4(9) . .
C54 C53 C52 119.6(11) . .
O28 C53 C52 107.7(9) . .
O21 C56 C55 111.8(7) . .
O21 C56 C57 112.6(6) . .
C55 C56 C57 118.2(8) . .
C58 C59 C58' 117(2) . .
C58 C59 O20 119.8(12) . .
C58' C59 O20 107.7(17) . .
C58 C59 C60 101.7(12) . .
C58' C59 C60 107.4(18) . .
O20 C59 C60 100.9(11) . .
C61 C62 O26 114.5(7) . .
C61 C62 C63 119.8(8) . .
O26 C62 C63 111.8(6) . .
C65 C64 C64' 62.0(14) . .
C64 C65 O22 141.8(16) . .
C64 C65 C64' 64.4(14) . .
O22 C65 C64' 113.2(14) . .
C64 C65 C66 99.3(16) . .
O22 C65 C66 116.1(9) . .
C64' C65 C66 108.6(14) . .
Ti2 O1 Ti1 105.84(14) . .
Ti2 O1 Ti3 145.63(16) . .
Ti1 O1 Ti3 103.47(13) . .
Ti2 O2 Ti3 136.48(17) . 3_556
P3 O3 Ti1 142.82(19) . 3_556
P3 O4 Ti2 132.66(19) . .
P3 O5 Ti3 140.48(19) . .
C6 O6 Ti3 130.9(3) . .
C6 O7 Ti1 127.4(3) . .
C26 O8 Ti2 145.4(6) . .
C23 O9 Ti1 127.0(3) . .
C23 O9 Ti2 131.5(3) . .
Ti1 O9 Ti2 101.47(13) . .
C20 O10 Ti1 176.4(5) . .
C17 O11 Ti1 125.1(4) . .
C17 O11 Ti3 131.8(4) . .
Ti1 O11 Ti3 102.62(13) . .
C14 O12 Ti3 141.3(4) . .
Ti5 O13 Ti6 102.58(15) . .
Ti5 O13 Ti7 140.30(16) . .
Ti6 O13 Ti7 102.00(14) . .
Ti5 O13 Ti4 101.97(15) . .
Ti6 O13 Ti4 104.27(14) . .
Ti7 O13 Ti4 101.57(15) . .
P2 O14 Ti5 124.8(2) . .
P2 O15 Ti6 119.1(2) . .
P2 O16 Ti7 125.2(2) . .
P1 O17 Ti5 125.3(2) . .
P1 O18 Ti4 119.0(2) . .
P1 O19 Ti7 124.4(2) . .
C59 O20 Ti7 163.5(6) . .
C56 O21 Ti4 126.5(4) . .
C56 O21 Ti7 126.8(4) . .
Ti4 O21 Ti7 104.04(16) . .
C65 O22 Ti4 126.0(6) . .
C65 O22 Ti5 127.2(5) . .
Ti4 O22 Ti5 103.37(16) . .
C41 O23 Ti5 163.2(7) . .
C47 O24 Ti5 127.4(4) . .
C47 O24 Ti6 126.6(4) . .
Ti5 O24 Ti6 104.19(17) . .
C44 O25 Ti6 165.7(5) . .
C62 O26 Ti6 129.4(4) . .
C62 O26 Ti7 124.8(4) . .
Ti6 O26 Ti7 103.16(15) . .
C50 O27 Ti4 127.4(4) . .
C50 O27 Ti6 126.5(4) . .
Ti4 O27 Ti6 106.01(16) . .
C53 O28 Ti4 161.8(5) . .
C65 C64' C64 53.7(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl C5 1.747(6) .
Ti1 O10 1.770(3) .
Ti1 O3 1.950(3) 3_556
Ti1 O9 1.964(3) .
Ti1 O1 1.990(3) .
Ti1 O11 1.992(3) .
Ti1 O7 2.124(3) .
Ti1 Ti2 3.1070(13) .
Ti1 Ti3 3.1451(13) .
Ti2 O2 1.769(3) .
Ti2 O8 1.807(3) .
Ti2 O1 1.904(3) .
Ti2 O4 1.991(3) .
Ti2 O9 2.048(3) .
Ti2 Ti3 3.3806(13) 3_556
Ti3 O12 1.795(3) .
Ti3 O2 1.871(3) 3_556
Ti3 O5 1.956(3) .
Ti3 O1 2.016(3) .
Ti3 O11 2.037(3) .
Ti3 O6 2.159(3) .
Ti3 Ti2 3.3806(13) 3_556
Ti4 O28 1.739(4) .
Ti4 O18 1.998(4) .
Ti4 O21 2.004(4) .
Ti4 O22 2.014(4) .
Ti4 O27 2.028(4) .
Ti4 O13 2.062(3) .
Ti4 Ti5 3.1845(16) .
Ti4 Ti7 3.1857(17) .
Ti4 Ti6 3.2420(18) .
Ti5 O23 1.746(4) .
Ti5 O17 1.984(4) .
Ti5 O14 1.985(4) .
Ti5 O24 2.016(4) .
Ti5 O13 2.037(3) .
Ti5 O22 2.044(4) .
Ti5 Ti6 3.1849(16) .
Ti6 O25 1.744(4) .
Ti6 O15 1.999(4) .
Ti6 O26 2.013(4) .
Ti6 O24 2.020(4) .
Ti6 O27 2.031(4) .
Ti6 O13 2.045(3) .
Ti6 P2 3.0496(18) .
Ti6 Ti7 3.1823(16) .
Ti7 O20 1.739(4) .
Ti7 O16 1.980(4) .
Ti7 O19 1.981(4) .
Ti7 O21 2.037(4) .
Ti7 O26 2.049(4) .
Ti7 O13 2.050(3) .
Cu Br1 2.182(3) .
Cu Br2 2.184(3) .
P1 O17 1.525(4) .
P1 O18 1.541(4) .
P1 O19 1.548(4) .
P1 C33 1.797(6) .
P2 O15 1.528(4) .
P2 O14 1.529(4) .
P2 O16 1.533(4) .
P2 C39 1.785(7) .
P3 O5 1.526(3) .
P3 O4 1.528(3) .
P3 O3 1.529(3) .
P3 C12 1.798(4) .
N1 C5 1.315(8) .
N1 C1 1.342(9) .
C1 C2 1.377(8) .
C2 C3 1.382(7) .
C3 C4 1.381(7) .
C3 C6 1.506(6) .
C4 C5 1.392(7) .
C6 O6 1.263(6) .
C6 O7 1.266(6) .
C7 C8 1.369(9) .
C7 C12 1.411(7) .
C8 C9 1.380(11) .
C9 C10 1.372(12) .
C10 C11 1.425(9) .
C11 C12 1.375(7) .
C13A C13B 0.86(3) .
C13A C14 1.630(19) .
C13B C14 1.42(3) .
C14 O12 1.425(7) .
C14 C15 1.447(13) .
C16 C17 1.440(10) .
C17 O11 1.458(6) .
C17 C18 1.483(10) .
C19 C20 1.539(11) .
C20 C21 1.380(12) .
C20 O10 1.381(7) .
C22 C23 1.516(8) .
C23 O9 1.456(5) .
C23 C24 1.489(8) .
C25A C26 1.19(4) .
C25A C25B 1.23(6) .
C25A C27A 2.01(7) .
C25B C26 1.58(2) .
C26 O8 1.336(9) .
C26 C27A 1.39(3) .
C26 C27B 1.52(3) .
C27A C27B 1.01(4) .
C28 C33 1.352(10) .
C28 C29 1.415(11) .
C29 C30 1.332(13) .
C30 C31 1.380(13) .
C31 C32 1.401(10) .
C32 C33 1.370(9) .
C34 C35 1.381(13) .
C34 C39 1.397(11) .
C35 C36 1.351(16) .
C36 C37 1.409(16) .
C37 C38 1.380(11) .
C38 C39 1.381(11) .
C40 C41 1.463(15) .
C41 C42B 1.35(4) .
C41 O23 1.464(10) .
C41 C42A 1.47(2) .
C42A C42B 1.89(6) .
C43A C43B 0.85(5) .
C43A C44 1.463(19) .
C43B C44 1.47(3) .
C44 C45 1.419(13) .
C44 O25 1.478(8) .
C46A C46B 1.20(3) .
C46A C47 1.449(19) .
C46B C47 1.408(19) .
C47 C48 1.468(11) .
C47 O24 1.491(8) .
C49 C50 1.458(11) .
C50 C51 1.397(10) .
C50 O27 1.456(7) .
C52 C53 1.510(15) .
C53 C54 1.411(15) .
C53 O28 1.485(9) .
C55 C56 1.462(11) .
C56 O21 1.458(8) .
C56 C57 1.508(11) .
C58 C59 1.304(16) .
C59 C58' 1.45(4) .
C59 O20 1.468(10) .
C59 C60 1.70(2) .
C61 C62 1.416(12) .
C62 O26 1.455(7) .
C62 C63 1.515(11) .
C64 C65 1.361(19) .
C64 C64' 1.52(3) .
C65 O22 1.464(9) .
C65 C64' 1.49(3) .
C65 C66 1.523(14) .
O2 Ti3 1.870(3) 3_556
O3 Ti1 1.950(3) 3_556
