#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:08:40 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/33/4003337.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_4003337
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            'C54 H88 Br2 Cu N2 O24 P2 Ti6'
_chemical_formula_weight         1721.96
_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                97.346(3)
_cell_angle_beta                 94.755(3)
_cell_angle_gamma                109.668(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8145(4)
_cell_length_b                   14.7882(5)
_cell_length_c                   21.9300(8)
_cell_measurement_reflns_used    8669
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.3910
_cell_measurement_theta_min      4.4180
_cell_volume                     3845.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26949
_diffrn_reflns_theta_full        74.70
_diffrn_reflns_theta_max         74.70
_diffrn_reflns_theta_min         3.22
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    7.530
_exptl_absorpt_correction_T_max  0.3609
_exptl_absorpt_correction_T_min  0.3008
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.074
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         15251
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1362P)²+0.8683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2190
_reflns_number_gt                11533
_reflns_number_total             15251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b00324_si_002.cif
_cod_data_source_block           PTC-24
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4003337
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
Ti1 Ti 0.52532(7) 1.03728(6) 0.88628(4) 0.04729(19) Uani 1 1 d .
Ti2 Ti 0.60693(7) 1.22452(6) 0.98870(4) 0.04681(19) Uani 1 1 d .
Ti3 Ti 0.37938(7) 1.08959(6) 1.01866(4) 0.04519(18) Uani 1 1 d .
Ti4 Ti -0.37032(7) 0.54014(6) 0.60846(4) 0.04800(19) Uani 1 1 d .
Ti5 Ti -0.26410(7) 0.66603(6) 0.51057(4) 0.04720(19) Uani 1 1 d .
Ti6 Ti -0.50711(7) 0.66437(6) 0.50519(4) 0.04713(19) Uani 1 1 d .
Cu1 Cu 0.04868(7) 1.12743(6) 0.73292(4) 0.0665(2) Uani 1 1 d .
O1 O 0.5044(3) 1.2626(2) 0.92459(16) 0.0556(7) Uani 1 1 d .
O2 O 0.4293(3) 1.1230(3) 0.85656(16) 0.0584(8) Uani 1 1 d .
O3 O 0.7224(3) 1.0254(3) 1.03779(16) 0.0545(7) Uani 1 1 d .
O4 O 0.6184(3) 1.0716(2) 1.12171(15) 0.0532(7) Uani 1 1 d .
O5 O 0.6997(3) 1.1884(3) 1.04840(17) 0.0574(8) Uani 1 1 d .
O6 O 0.4931(3) 1.0908(2) 0.96832(14) 0.0459(6) Uani 1 1 d .
O7 O 0.4987(3) 1.2247(2) 1.04684(15) 0.0523(7) Uani 1 1 d .
O8 O 0.6957(3) 1.3483(3) 1.00398(18) 0.0617(8) Uani 1 1 d .
O9 O 0.6543(3) 1.1653(2) 0.91469(16) 0.0526(7) Uani 1 1 d .
O10 O 0.5460(3) 1.0230(3) 0.80716(16) 0.0619(8) Uani 1 1 d .
O11 O -0.2273(3) 0.7753(3) 0.59069(15) 0.0576(8) Uani 1 1 d .
O12 O -0.3105(3) 0.6851(3) 0.66010(17) 0.0624(8) Uani 1 1 d .
O13 O -0.6054(3) 0.6148(3) 0.56673(16) 0.0567(8) Uani 1 1 d .
O14 O -0.5187(3) 0.5246(3) 0.63303(15) 0.0531(7) Uani 1 1 d .
O15 O -0.6995(3) 0.4348(3) 0.56271(16) 0.0601(8) Uani 1 1 d .
O16 O -0.5423(4) 0.7716(3) 0.5106(2) 0.0715(10) Uani 1 1 d .
O17 O -0.4065(2) 0.6094(2) 0.54265(14) 0.0462(6) Uani 1 1 d .
O18 O -0.1324(3) 0.7336(3) 0.49105(18) 0.0640(9) Uani 1 1 d .
O19 O -0.2284(3) 0.5848(3) 0.56793(15) 0.0515(7) Uani 1 1 d .
O20 O -0.3145(3) 0.5098(3) 0.67700(17) 0.0649(9) Uani 1 1 d .
O21 O 0.2730(3) 1.1429(3) 1.0184(2) 0.0727(11) Uani 1 1 d .
O22 O 0.3915(3) 1.0341(2) 1.08469(14) 0.0500(7) Uani 1 1 d .
O23 O -0.5835(3) 0.5834(2) 0.43805(15) 0.0533(7) Uani 1 1 d .
O24 O -0.3604(3) 0.7287(2) 0.47330(15) 0.0531(7) Uani 1 1 d .
P1 P 0.71105(10) 1.10838(8) 1.08281(5) 0.0484(2) Uani 1 1 d .
P2 P -0.62653(10) 0.52995(9) 0.60226(5) 0.0475(2) Uani 1 1 d .
Br1 Br -0.05071(8) 1.23639(7) 0.74414(6) 0.1076(3) Uani 1 1 d .
Br2 Br 0.13789(6) 1.03801(6) 0.67468(4) 0.0879(2) Uani 1 1 d .
N1 N 0.1969(4) 1.2252(3) 0.7774(2) 0.0659(11) Uani 1 1 d .
N2 N -0.0904(4) 1.0121(4) 0.7336(2) 0.0661(11) Uani 1 1 d .
C1 C 0.4390(4) 1.2089(4) 0.8781(2) 0.0535(10) Uani 1 1 d .
C2 C 0.3647(5) 1.2521(4) 0.8451(2) 0.0597(11) Uani 1 1 d .
C3 C 0.2676(5) 1.1914(4) 0.8064(3) 0.0608(11) Uani 1 1 d .
H3 H 0.2519 1.1245 0.8006 0.073 Uiso 1 1 calc R
C4 C 0.2258(7) 1.3215(5) 0.7818(4) 0.088(2) Uani 1 1 d .
H4 H 0.1790 1.3457 0.7596 0.106 Uiso 1 1 calc R
C5 C 0.3220(7) 1.3873(5) 0.8174(5) 0.105(3) Uani 1 1 d .
H5 H 0.3394 1.4540 0.8190 0.126 Uiso 1 1 calc R
C6 C 0.3913(6) 1.3518(5) 0.8503(4) 0.0832(19) Uani 1 1 d .
H6 H 0.4552 1.3942 0.8758 0.100 Uiso 1 1 calc R
C7 C 0.8388(4) 1.1637(4) 1.1349(2) 0.0556(10) Uani 1 1 d .
C8 C 0.9228(5) 1.2433(5) 1.1217(3) 0.0698(14) Uani 1 1 d .
H8 H 0.9125 1.2693 1.0862 0.084 Uiso 1 1 calc R
C9 C 1.0234(6) 1.2846(6) 1.1620(4) 0.0842(18) Uani 1 1 d .
H9 H 1.0808 1.3369 1.1526 0.101 Uiso 1 1 calc R
C10 C 1.0373(7) 1.2484(6) 1.2149(4) 0.093(2) Uani 1 1 d .
H10 H 1.1032 1.2778 1.2423 0.112 Uiso 1 1 calc R
C11 C 0.9566(8) 1.1704(6) 1.2277(4) 0.100(3) Uani 1 1 d .
H11 H 0.9678 1.1451 1.2634 0.120 Uiso 1 1 calc R
C12 C 0.8566(6) 1.1272(5) 1.1881(3) 0.0805(18) Uani 1 1 d .
H12 H 0.8013 1.0734 1.1975 0.097 Uiso 1 1 calc R
C13 C 0.1563(7) 1.1158(8) 1.0011(4) 0.098(2) Uani 1 1 d .
H13 H 0.1252 1.0451 0.9994 0.118 Uiso 1 1 calc R
C14 C 0.1301(13) 1.1325(18) 0.9413(8) 0.236(12) Uani 1 1 d .
H14A H 0.1758 1.1971 0.9369 0.354 Uiso 1 1 calc R
H14B H 0.0526 1.1258 0.9346 0.354 Uiso 1 1 calc R
H14C H 0.1438 1.0860 0.9113 0.354 Uiso 1 1 calc R
C15 C 0.1060(13) 1.1565(18) 1.0480(8) 0.267(14) Uani 1 1 d .
H15A H 0.1491 1.2244 1.0609 0.320 Uiso 1 1 calc R
H15B H 0.1040 1.1232 1.0830 0.320 Uiso 1 1 calc R
H15C H 0.0312 1.1491 1.0317 0.320 Uiso 1 1 calc R
C16 C 0.5063(6) 1.3038(4) 1.0953(3) 0.0720(15) Uani 1 1 d .
H16 H 0.5856 1.3412 1.1095 0.086 Uiso 1 1 calc R
C17 C 0.4539(8) 1.3700(5) 1.0678(4) 0.092(2) Uani 1 1 d .
H17A H 0.4902 1.3920 1.0331 0.138 Uiso 1 1 calc R
H17B H 0.4624 1.4251 1.0987 0.138 Uiso 1 1 calc R
H17C H 0.3758 1.3348 1.0542 0.138 Uiso 1 1 calc R
C18 C 0.4534(8) 1.2661(6) 1.1492(3) 0.093(2) Uani 1 1 d .
H18A H 0.3738 1.2376 1.1378 0.140 Uiso 1 1 calc R
H18B H 0.4706 1.3187 1.1833 0.140 Uiso 1 1 calc R
H18C H 0.4818 1.2177 1.1612 0.140 Uiso 1 1 calc R
C19 C 0.7605(11) 1.4464(6) 1.0210(7) 0.141(5) Uani 1 1 d .
H19 H 0.7112 1.4634 1.0486 0.169 Uiso 1 1 calc R
C20 C 0.7491(16) 1.5055(8) 0.9767(8) 0.194(8) Uani 1 1 d .
H20A H 0.8067 1.5121 0.9504 0.290 Uiso 1 1 calc R
H20B H 0.7558 1.5686 0.9977 0.290 Uiso 1 1 calc R
H20C H 0.6772 1.4758 0.9519 0.290 Uiso 1 1 calc R
C21 C 0.8524(13) 1.4687(9) 1.0661(8) 0.193(8) Uani 1 1 d .
H21A H 0.8316 1.4300 1.0981 0.290 Uiso 1 1 calc R
H21B H 0.8771 1.5364 1.0837 0.290 Uiso 1 1 calc R
H21C H 0.9119 1.4549 1.0476 0.290 Uiso 1 1 calc R
C22 C 0.7522(5) 1.1972(4) 0.8841(3) 0.0663(13) Uani 1 1 d .
H22 H 0.7458 1.1453 0.8498 0.080 Uiso 1 1 calc R
C23 C 0.7541(9) 1.2861(7) 0.8566(5) 0.112(3) Uani 1 1 d .
H23A H 0.6832 1.2732 0.8323 0.168 Uiso 1 1 calc R
H23B H 0.8122 1.3015 0.8306 0.168 Uiso 1 1 calc R
H23C H 0.7680 1.3401 0.8893 0.168 Uiso 1 1 calc R
C24 C 0.8555(6) 1.2114(7) 0.9287(4) 0.097(2) Uani 1 1 d .
H24A H 0.8684 1.2664 0.9605 0.145 Uiso 1 1 calc R
H24B H 0.9190 1.2226 0.9065 0.145 Uiso 1 1 calc R
H24C H 0.8446 1.1541 0.9473 0.145 Uiso 1 1 calc R
C25 C 0.5161(9) 1.0332(9) 0.7457(3) 0.117(3) Uani 1 1 d .
H25 H 0.4937 1.0905 0.7526 0.141 Uiso 1 1 calc R
C26 C 0.4126(15) 0.9590(18) 0.7178(6) 0.261(13) Uani 1 1 d .
H26A H 0.3743 0.9846 0.6888 0.391 Uiso 1 1 calc R
H26B H 0.3668 0.9382 0.7494 0.391 Uiso 1 1 calc R
H26C H 0.4273 0.9047 0.6964 0.391 Uiso 1 1 calc R
C27 C 0.6015(15) 1.0643(15) 0.7113(6) 0.221(10) Uani 1 1 d .
H27A H 0.6237 1.0106 0.6961 0.332 Uiso 1 1 calc R
H27B H 0.6640 1.1144 0.7367 0.332 Uiso 1 1 calc R
H27C H 0.5770 1.0897 0.6769 0.332 Uiso 1 1 calc R
C28 C -0.2566(4) 0.7634(4) 0.6441(2) 0.0576(11) Uani 1 1 d .
C29 C -0.2206(5) 0.8521(4) 0.6930(3) 0.0619(12) Uani 1 1 d .
C30 C -0.2682(6) 0.8527(5) 0.7465(3) 0.0764(17) Uani 1 1 d .
H30 H -0.3274 0.7981 0.7516 0.092 Uiso 1 1 calc R
C31 C -0.2298(7) 0.9332(5) 0.7930(3) 0.088(2) Uani 1 1 d .
H31 H -0.2639 0.9348 0.8287 0.106 Uiso 1 1 calc R
C32 C -0.1416(6) 1.0090(5) 0.7847(3) 0.0770(16) Uani 1 1 d .
H32 H -0.1142 1.0627 0.8163 0.092 Uiso 1 1 calc R
C33 C -0.1320(5) 0.9356(4) 0.6874(3) 0.0647(12) Uani 1 1 d .
H33 H -0.1009 0.9383 0.6505 0.078 Uiso 1 1 calc R
C34 C -0.7053(4) 0.5535(4) 0.6625(2) 0.0555(10) Uani 1 1 d .
C35 C -0.8056(6) 0.4846(5) 0.6695(3) 0.0795(18) Uani 1 1 d .
H35 H -0.8319 0.4239 0.6442 0.095 Uiso 1 1 calc R
C36 C -0.8675(7) 0.5074(7) 0.7153(4) 0.098(3) Uani 1 1 d .
H36 H -0.9359 0.4617 0.7196 0.118 Uiso 1 1 calc R
C37 C -0.8295(9) 0.5938(9) 0.7530(4) 0.106(3) Uani 1 1 d .
H37 H -0.8710 0.6073 0.7834 0.127 Uiso 1 1 calc R
C38 C -0.7310(11) 0.6611(9) 0.7468(5) 0.131(4) Uani 1 1 d .
H38 H -0.7043 0.7208 0.7731 0.158 Uiso 1 1 calc R
C39 C -0.6695(8) 0.6408(7) 0.7010(4) 0.110(3) Uani 1 1 d .
H39 H -0.6024 0.6881 0.6965 0.132 Uiso 1 1 calc R
C40 C -0.6113(11) 0.8264(9) 0.5188(6) 0.135(4) Uani 1 1 d .
H40 H -0.5581 0.8914 0.5367 0.162 Uiso 1 1 calc R
C41 C -0.6843(14) 0.8080(13) 0.5611(7) 0.179(7) Uani 1 1 d .
H41A H -0.7405 0.7446 0.5479 0.268 Uiso 1 1 calc R
H41B H -0.7192 0.8563 0.5645 0.268 Uiso 1 1 calc R
H41C H -0.6448 0.8100 0.6007 0.268 Uiso 1 1 calc R
C42 C -0.6561(14) 0.8415(14) 0.4597(7) 0.187(8) Uani 1 1 d .
H42A H -0.6953 0.7796 0.4339 0.280 Uiso 1 1 calc R
H42B H -0.5960 0.8789 0.4398 0.280 Uiso 1 1 calc R
H42C H -0.7068 0.8760 0.4663 0.280 Uiso 1 1 calc R
C43 C -0.3316(6) 0.7945(5) 0.4278(3) 0.0764(16) Uani 1 1 d .
H43 H -0.2596 0.7938 0.4161 0.092 Uiso 1 1 calc R
C44 C -0.4096(10) 0.7577(8) 0.3724(4) 0.124(4) Uani 1 1 d .
H44A H -0.4098 0.6947 0.3550 0.185 Uiso 1 1 calc R
H44B H -0.3886 0.8014 0.3431 0.185 Uiso 1 1 calc R
H44C H -0.4831 0.7523 0.3820 0.185 Uiso 1 1 calc R
C45 C -0.3109(9) 0.8955(5) 0.4588(5) 0.105(3) Uani 1 1 d .
H45A H -0.2882 0.9396 0.4298 0.157 Uiso 1 1 calc R
H45B H -0.2528 0.9130 0.4934 0.157 Uiso 1 1 calc R
H45C H -0.3782 0.8993 0.4733 0.157 Uiso 1 1 calc R
C46 C -0.0277(9) 0.7995(9) 0.4841(6) 0.152(5) Uani 1 1 d D
H46 H 0.0130 0.7615 0.5020 0.182 Uiso 1 1 calc RD
C47 C 0.0079(12) 0.7888(18) 0.4288(9) 0.277(14) Uani 1 1 d .
H47A H -0.0304 0.8141 0.3997 0.415 Uiso 1 1 calc R
H47B H -0.0073 0.7210 0.4143 0.415 Uiso 1 1 calc R
H47C H 0.0869 0.8238 0.4328 0.415 Uiso 1 1 calc R
C48 C 0.0198(15) 0.8755(13) 0.5273(10) 0.34(2) Uani 1 1 d D
H48A H -0.0184 0.8670 0.5632 0.508 Uiso 1 1 calc R
H48B H 0.0161 0.9326 0.5122 0.508 Uiso 1 1 calc RD
H48C H 0.0966 0.8828 0.5383 0.508 Uiso 1 1 calc R
C49 C -0.1289(6) 0.5583(7) 0.5761(4) 0.091(2) Uani 1 1 d .
H49 H -0.0975 0.5891 0.5415 0.109 Uiso 1 1 calc RD
C50 C -0.1369(13) 0.4736(12) 0.5503(11) 0.283(15) Uani 1 1 d .
H50A H -0.1878 0.4255 0.5696 0.425 Uiso 1 1 calc RD
H50B H -0.0647 0.4672 0.5548 0.425 Uiso 1 1 calc R
H50C H -0.1643 0.4643 0.5070 0.425 Uiso 1 1 calc R
C51 C -0.0429(8) 0.6290(9) 0.6223(6) 0.134(4) Uani 1 1 d .
H51A H 0.0203 0.6084 0.6275 0.202 Uiso 1 1 calc R
H51B H -0.0719 0.6341 0.6611 0.202 Uiso 1 1 calc R
H51C H -0.0202 0.6913 0.6090 0.202 Uiso 1 1 calc R
C52 C -0.2906(12) 0.4949(13) 0.7333(6) 0.164(6) Uani 1 1 d .
H52 H -0.2417 0.5613 0.7515 0.196 Uiso 1 1 calc R
C53 C -0.366(2) 0.482(2) 0.7734(7) 0.264(14) Uani 1 1 d .
H53A H -0.3706 0.5433 0.7897 0.317 Uiso 1 1 calc R
H53B H -0.3425 0.4535 0.8067 0.317 Uiso 1 1 calc R
H53C H -0.4373 0.4388 0.7524 0.317 Uiso 1 1 calc R
C54 C -0.2106(17) 0.447(2) 0.7387(11) 0.312(18) Uani 1 1 d .
H54A H -0.2430 0.3813 0.7169 0.374 Uiso 1 1 calc R
H54B H -0.1900 0.4463 0.7817 0.374 Uiso 1 1 calc R
H54C H -0.1454 0.4813 0.7212 0.374 Uiso 1 1 calc R
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'
P P 0.2955 0.4335 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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 O22 98.83(16) . 2_677
O10 Ti1 O4 97.45(18) . 2_677
O22 Ti1 O4 93.61(15) 2_677 2_677
O10 Ti1 O6 161.70(16) . .
O22 Ti1 O6 98.00(13) 2_677 .
O4 Ti1 O6 88.62(14) 2_677 .
O10 Ti1 O9 96.92(17) . .
O22 Ti1 O9 92.18(15) 2_677 .
O4 Ti1 O9 163.49(14) 2_677 .
O6 Ti1 O9 75.26(13) . .
O10 Ti1 O2 83.46(16) . .
O22 Ti1 O2 177.59(14) 2_677 .
O4 Ti1 O2 86.84(15) 2_677 .
O6 Ti1 O2 79.64(13) . .
O9 Ti1 O2 86.76(14) . .
O10 Ti1 Ti2 130.27(14) . .
O22 Ti1 Ti2 101.59(11) 2_677 .
O4 Ti1 Ti2 125.62(10) 2_677 .
O6 Ti1 Ti2 37.96(9) . .
O9 Ti1 Ti2 37.90(9) . .
O2 Ti1 Ti2 76.27(10) . .
O10 Ti1 Ti3 118.56(13) . 2_677
O22 Ti1 Ti3 20.79(10) 2_677 2_677
O4 Ti1 Ti3 84.61(10) 2_677 2_677
O6 Ti1 Ti3 79.09(9) . 2_677
O9 Ti1 Ti3 95.60(10) . 2_677
O2 Ti1 Ti3 157.22(11) . 2_677
Ti2 Ti1 Ti3 91.72(3) . 2_677
O8 Ti2 O5 92.57(17) . .
O8 Ti2 O7 101.15(17) . .
O5 Ti2 O7 91.82(15) . .
O8 Ti2 O9 105.56(17) . .
O5 Ti2 O9 95.15(15) . .
O7 Ti2 O9 152.01(15) . .
O8 Ti2 O6 173.38(16) . .
O5 Ti2 O6 93.44(14) . .
O7 Ti2 O6 75.90(14) . .
O9 Ti2 O6 76.65(14) . .
O8 Ti2 O1 87.96(16) . .
O5 Ti2 O1 179.18(16) . .
O7 Ti2 O1 87.46(15) . .
O9 Ti2 O1 85.31(14) . .
O6 Ti2 O1 86.00(13) . .
O8 Ti2 Ti3 140.39(14) . .
O5 Ti2 Ti3 96.06(12) . .
O7 Ti2 Ti3 40.15(10) . .
O9 Ti2 Ti3 112.01(11) . .
O6 Ti2 Ti3 35.91(9) . .
O1 Ti2 Ti3 83.13(11) . .
O8 Ti2 Ti1 142.61(14) . .
O5 Ti2 Ti1 100.78(11) . .
O7 Ti2 Ti1 113.02(11) . .
O9 Ti2 Ti1 39.02(10) . .
O6 Ti2 Ti1 38.25(9) . .
O1 Ti2 Ti1 79.15(10) . .
Ti3 Ti2 Ti1 73.01(3) . .
O22 Ti3 O21 113.5(2) . .
O22 Ti3 O6 112.09(14) . .
O21 Ti3 O6 134.00(19) . .
O22 Ti3 O3 98.53(16) . 2_677
O21 Ti3 O3 90.09(17) . 2_677
O6 Ti3 O3 88.92(14) . 2_677
O22 Ti3 O7 100.90(15) . .
O21 Ti3 O7 89.88(17) . .
O6 Ti3 O7 76.00(13) . .
O3 Ti3 O7 158.81(15) 2_677 .
O22 Ti3 Ti2 113.68(12) . .
O21 Ti3 Ti2 114.02(16) . .
O6 Ti3 Ti2 37.99(9) . .
O3 Ti3 Ti2 124.44(11) 2_677 .
O7 Ti3 Ti2 38.17(9) . .
O22 Ti3 Ti1 21.89(10) . 2_677
O21 Ti3 Ti1 135.36(17) . 2_677
O6 Ti3 Ti1 90.47(9) . 2_677
O3 Ti3 Ti1 95.21(11) 2_677 2_677
O7 Ti3 Ti1 99.65(10) . 2_677
Ti2 Ti3 Ti1 99.06(3) . 2_677
O20 Ti4 O23 96.26(17) . 2_466
O20 Ti4 O14 96.52(16) . .
O23 Ti4 O14 94.07(16) 2_466 .
O20 Ti4 O17 164.71(18) . .
O23 Ti4 O17 98.15(14) 2_466 .
O14 Ti4 O17 87.55(13) . .
O20 Ti4 O19 99.00(17) . .
O23 Ti4 O19 92.08(15) 2_466 .
O14 Ti4 O19 162.58(14) . .
O17 Ti4 O19 75.44(13) . .
O20 Ti4 O12 84.30(18) . .
O23 Ti4 O12 177.41(16) 2_466 .
O14 Ti4 O12 88.37(16) . .
O17 Ti4 O12 81.08(14) . .
O19 Ti4 O12 85.34(15) . .
O20 Ti4 Ti5 133.84(14) . .
O23 Ti4 Ti5 100.56(11) 2_466 .
O14 Ti4 Ti5 124.44(10) . .
O17 Ti4 Ti5 37.60(9) . .
O19 Ti4 Ti5 38.22(9) . .
O12 Ti4 Ti5 77.31(10) . .
O18 Ti5 O15 94.21(17) . 2_466
O18 Ti5 O24 101.51(17) . .
O15 Ti5 O24 91.94(16) 2_466 .
O18 Ti5 O17 170.67(17) . .
O15 Ti5 O17 94.97(15) 2_466 .
O24 Ti5 O17 76.50(13) . .
O18 Ti5 O19 103.67(17) . .
O15 Ti5 O19 94.45(16) 2_466 .
O24 Ti5 O19 153.46(14) . .
O17 Ti5 O19 77.29(13) . .
O18 Ti5 O11 86.70(17) . .
O15 Ti5 O11 179.05(15) 2_466 .
O24 Ti5 O11 87.59(15) . .
O17 Ti5 O11 84.12(13) . .
O19 Ti5 O11 85.62(15) . .
O18 Ti5 Ti6 140.87(14) . .
O15 Ti5 Ti6 93.18(12) 2_466 .
O24 Ti5 Ti6 39.84(9) . .
O17 Ti5 Ti6 36.71(9) . .
O19 Ti5 Ti6 113.97(10) . .
O11 Ti5 Ti6 85.93(11) . .
O18 Ti5 Ti4 141.04(14) . .
O15 Ti5 Ti4 100.26(11) 2_466 .
O24 Ti5 Ti4 113.82(10) . .
O17 Ti5 Ti4 38.03(9) . .
O19 Ti5 Ti4 39.65(9) . .
O11 Ti5 Ti4 79.19(10) . .
Ti6 Ti5 Ti4 74.46(3) . .
O23 Ti6 O16 109.0(2) . .
O23 Ti6 O17 108.14(15) . .
O16 Ti6 O17 142.6(2) . .
O23 Ti6 O13 100.02(17) . .
O16 Ti6 O13 91.22(17) . .
O17 Ti6 O13 86.77(14) . .
O23 Ti6 O24 100.28(15) . .
O16 Ti6 O24 93.13(17) . .
O17 Ti6 O24 75.87(13) . .
O13 Ti6 O24 156.57(16) . .
O23 Ti6 Ti5 106.87(11) . .
O16 Ti6 Ti5 123.67(16) . .
O17 Ti6 Ti5 37.62(9) . .
O13 Ti6 Ti5 123.18(11) . .
O24 Ti6 Ti5 38.29(9) . .
N2 Cu1 N1 149.5(2) . .
N2 Cu1 Br2 94.89(14) . .
N1 Cu1 Br2 92.27(15) . .
N2 Cu1 Br1 91.83(15) . .
N1 Cu1 Br1 95.26(14) . .
Br2 Cu1 Br1 152.66(5) . .
C1 O1 Ti2 127.8(3) . .
C1 O2 Ti1 128.9(3) . .
P1 O3 Ti3 136.3(2) . 2_677
P1 O4 Ti1 137.8(2) . 2_677
P1 O5 Ti2 146.2(2) . .
Ti3 O6 Ti2 106.10(14) . .
Ti3 O6 Ti1 144.87(18) . .
Ti2 O6 Ti1 103.79(14) . .
C16 O7 Ti2 126.6(3) . .
C16 O7 Ti3 131.7(3) . .
Ti2 O7 Ti3 101.67(14) . .
C19 O8 Ti2 174.6(8) . .
C22 O9 Ti2 132.8(3) . .
C22 O9 Ti1 124.2(3) . .
Ti2 O9 Ti1 103.08(15) . .
C25 O10 Ti1 148.6(5) . .
C28 O11 Ti5 127.0(3) . .
C28 O12 Ti4 129.7(3) . .
P2 O13 Ti6 135.1(2) . .
P2 O14 Ti4 135.25(19) . .
P2 O15 Ti5 153.0(2) . 2_466
C40 O16 Ti6 155.9(7) . .
Ti6 O17 Ti5 105.67(14) . .
Ti6 O17 Ti4 148.67(17) . .
Ti5 O17 Ti4 104.38(14) . .
C46 O18 Ti5 170.1(6) . .
C49 O19 Ti5 128.8(4) . .
C49 O19 Ti4 128.9(4) . .
Ti5 O19 Ti4 102.13(14) . .
C52 O20 Ti4 166.6(7) . .
C13 O21 Ti3 139.7(5) . .
Ti3 O22 Ti1 137.32(18) . 2_677
Ti6 O23 Ti4 148.6(2) . 2_466
C43 O24 Ti5 126.1(4) . .
C43 O24 Ti6 131.5(4) . .
Ti5 O24 Ti6 101.88(14) . .
O4 P1 O5 113.4(2) . .
O4 P1 O3 111.7(2) . .
O5 P1 O3 110.6(2) . .
O4 P1 C7 107.2(2) . .
O5 P1 C7 105.4(2) . .
O3 P1 C7 108.2(2) . .
O15 P2 O14 112.4(2) . .
O15 P2 O13 112.1(2) . .
O14 P2 O13 112.1(2) . .
O15 P2 C34 106.2(2) . .
O14 P2 C34 107.8(2) . .
O13 P2 C34 105.8(2) . .
C3 N1 C4 117.7(5) . .
C3 N1 Cu1 118.0(4) . .
C4 N1 Cu1 124.2(4) . .
C33 N2 C32 117.8(5) . .
C33 N2 Cu1 124.1(4) . .
C32 N2 Cu1 118.0(4) . .
O1 C1 O2 126.8(4) . .
O1 C1 C2 116.3(4) . .
O2 C1 C2 116.9(4) . .
C6 C2 C3 118.4(5) . .
C6 C2 C1 121.6(5) . .
C3 C2 C1 120.0(5) . .
N1 C3 C2 122.7(5) . .
N1 C4 C5 123.4(6) . .
C6 C5 C4 118.4(6) . .
C5 C6 C2 119.1(6) . .
C12 C7 C8 118.7(5) . .
C12 C7 P1 121.1(5) . .
C8 C7 P1 120.2(4) . .
C7 C8 C9 119.8(6) . .
C10 C9 C8 120.2(7) . .
C11 C10 C9 120.4(7) . .
C10 C11 C12 120.5(7) . .
C7 C12 C11 120.4(7) . .
C14 C13 O21 112.3(9) . .
C14 C13 C15 114.7(13) . .
O21 C13 C15 111.4(9) . .
O7 C16 C18 111.1(5) . .
O7 C16 C17 108.3(5) . .
C18 C16 C17 112.6(6) . .
O8 C19 C21 116.1(9) . .
O8 C19 C20 114.7(10) . .
C21 C19 C20 125.3(12) . .
O9 C22 C23 109.1(5) . .
O9 C22 C24 109.8(5) . .
C23 C22 C24 114.7(8) . .
C27 C25 O10 116.6(10) . .
C27 C25 C26 120.1(11) . .
O10 C25 C26 111.7(11) . .
O12 C28 O11 126.6(5) . .
O12 C28 C29 116.4(5) . .
O11 C28 C29 116.9(5) . .
C30 C29 C33 117.5(5) . .
C30 C29 C28 121.5(5) . .
C33 C29 C28 120.9(5) . .
C29 C30 C31 121.0(6) . .
C32 C31 C30 117.6(6) . .
C31 C32 N2 124.0(6) . .
N2 C33 C29 121.9(5) . .
C39 C34 C35 118.4(6) . .
C39 C34 P2 120.8(5) . .
C35 C34 P2 120.8(5) . .
C34 C35 C36 119.1(8) . .
C37 C36 C35 121.2(8) . .
C36 C37 C38 120.0(7) . .
C37 C38 C39 119.8(10) . .
C34 C39 C38 121.5(9) . .
C41 C40 O16 119.7(10) . .
C41 C40 C42 115.2(12) . .
O16 C40 C42 111.0(10) . .
C44 C43 O24 110.9(6) . .
C44 C43 C45 117.8(8) . .
O24 C43 C45 108.9(6) . .
C48 C46 C47 123.7(13) . .
C48 C46 O18 118.3(11) . .
C47 C46 O18 117.0(12) . .
C50 C49 C51 130.4(10) . .
C50 C49 O19 117.0(8) . .
C51 C49 O19 111.6(7) . .
O20 C52 C53 121.4(12) . .
O20 C52 C54 114.3(14) . .
C53 C52 C54 117.5(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O10 1.774(4) .
Ti1 O22 1.863(3) 2_677
Ti1 O4 1.973(4) 2_677
Ti1 O6 2.003(3) .
Ti1 O9 2.031(4) .
Ti1 O2 2.163(3) .
Ti1 Ti2 3.1427(11) .
Ti1 Ti3 3.3879(11) 2_677
Ti2 O8 1.770(4) .
Ti2 O5 1.939(3) .
Ti2 O7 1.961(3) .
Ti2 O9 1.982(3) .
Ti2 O6 1.990(3) .
Ti2 O1 2.101(3) .
Ti2 Ti3 3.1069(12) .
Ti3 O22 1.774(3) .
Ti3 O21 1.790(4) .
Ti3 O6 1.896(3) .
Ti3 O3 1.956(4) 2_677
Ti3 O7 2.046(4) .
Ti3 Ti1 3.3879(11) 2_677
Ti4 O20 1.783(4) .
Ti4 O23 1.850(4) 2_466
Ti4 O14 1.966(3) .
Ti4 O17 1.983(3) .
Ti4 O19 2.036(3) .
Ti4 O12 2.143(4) .
Ti4 Ti5 3.1190(11) .
Ti5 O18 1.768(3) .
Ti5 O15 1.954(4) 2_466
Ti5 O24 1.962(3) .
Ti5 O17 1.964(3) .
Ti5 O19 1.974(3) .
Ti5 O11 2.132(3) .
Ti5 Ti6 3.0982(11) .
Ti6 O23 1.755(4) .
Ti6 O16 1.782(4) .
Ti6 O17 1.923(3) .
Ti6 O13 1.964(3) .
Ti6 O24 2.028(3) .
Cu1 N2 2.012(5) .
Cu1 N1 2.034(5) .
Cu1 Br2 2.3483(12) .
Cu1 Br1 2.3688(12) .
O1 C1 1.255(6) .
O2 C1 1.258(6) .
O3 P1 1.529(3) .
O3 Ti3 1.956(3) 2_677
O4 P1 1.512(4) .
O4 Ti1 1.973(3) 2_677
O5 P1 1.522(4) .
O7 C16 1.447(6) .
O8 C19 1.391(9) .
O9 C22 1.438(6) .
O10 C25 1.412(8) .
O11 C28 1.274(6) .
O12 C28 1.245(7) .
O13 P2 1.520(4) .
O14 P2 1.518(4) .
O15 P2 1.508(4) .
O15 Ti5 1.954(4) 2_466
O16 C40 1.395(8) .
O18 C46 1.401(9) .
O19 C49 1.458(7) .
O20 C52 1.311(9) .
O21 C13 1.415(8) .
O22 Ti1 1.863(3) 2_677
O23 Ti4 1.850(4) 2_466
O24 C43 1.465(6) .
P1 C7 1.790(5) .
P2 C34 1.796(5) .
N1 C3 1.329(7) .
N1 C4 1.333(8) .
N2 C33 1.343(8) .
N2 C32 1.343(8) .
C1 C2 1.501(6) .
C2 C6 1.383(8) .
C2 C3 1.397(8) .
C4 C5 1.384(11) .
C5 C6 1.375(10) .
C7 C12 1.380(8) .
C7 C8 1.384(8) .
C8 C9 1.398(9) .
C9 C10 1.361(11) .
C10 C11 1.345(13) .
C11 C12 1.388(10) .
C13 C14 1.401(16) .
C13 C15 1.431(15) .
C16 C18 1.487(10) .
C16 C17 1.517(10) .
C19 C21 1.392(16) .
C19 C20 1.416(15) .
C22 C23 1.509(9) .
C22 C24 1.515(10) .
C25 C27 1.366(17) .
C25 C26 1.432(19) .
C28 C29 1.495(7) .
C29 C30 1.366(8) .
C29 C33 1.395(8) .
C30 C31 1.383(9) .
C31 C32 1.342(10) .
C34 C39 1.360(10) .
C34 C35 1.379(9) .
C35 C36 1.407(9) .
C36 C37 1.340(14) .
C37 C38 1.349(17) .
C38 C39 1.391(11) .
C40 C41 1.359(16) .
C40 C42 1.446(17) .
C43 C44 1.426(12) .
C43 C45 1.486(11) .
C46 C48 1.305(14) .
C46 C47 1.340(18) .
C49 C50 1.274(14) .
C49 C51 1.450(13) .
C52 C53 1.338(19) .
C52 C54 1.43(2) .
