#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:08:40 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/33/4003340.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_4003340
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            'C45 H56 Cu I N O12 P2 Ti3'
_chemical_formula_weight         1198.91
_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                93.366(3)
_cell_angle_beta                 105.250(4)
_cell_angle_gamma                106.592(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9007(5)
_cell_length_b                   13.1334(6)
_cell_length_c                   18.7685(7)
_cell_measurement_reflns_used    4883
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.5210
_cell_measurement_theta_min      2.7520
_cell_volume                     2683.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18394
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         9444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0726P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                6360
_reflns_number_total             9444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b00324_si_002.cif
_cod_data_source_block           PTC-27
_cod_original_cell_volume        2683.76(19)
_cod_database_code               4003340
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
Ti3 Ti 0.96829(8) 0.54760(7) 0.11586(5) 0.0331(2) Uani 1 1 d .
Cu1 Cu 1.39725(6) 0.89873(6) 0.48833(3) 0.0452(2) Uani 1 1 d .
Ti1 Ti 1.23914(8) 0.53769(7) 0.05422(5) 0.0340(2) Uani 1 1 d .
Ti2 Ti 1.15356(9) 0.73986(7) 0.07769(5) 0.0365(2) Uani 1 1 d .
P2 P 1.04439(13) 0.33272(11) 0.09055(7) 0.0361(3) Uani 1 1 d .
P1 P 1.27194(13) 0.84406(12) 0.55812(8) 0.0436(4) Uani 1 1 d .
I1 I 1.37649(4) 1.05423(4) 0.41314(2) 0.06153(17) Uani 1 1 d .
O11 O 1.0994(3) 0.5809(2) 0.07191(17) 0.0327(8) Uani 1 1 d .
O7 O 1.2773(3) 0.6952(3) 0.04188(19) 0.0406(9) Uani 1 1 d .
O10 O 1.0126(3) 0.7089(3) 0.11731(18) 0.0397(9) Uani 1 1 d .
O12 O 0.8230(3) 0.5051(3) 0.04807(17) 0.0368(8) Uani 1 1 d .
O1 O 1.2590(3) 0.7388(3) 0.18662(18) 0.0429(9) Uani 1 1 d .
O5 O 1.1633(3) 0.3938(3) 0.07653(18) 0.0393(9) Uani 1 1 d .
O2 O 1.3077(3) 0.5877(3) 0.17362(18) 0.0452(10) Uani 1 1 d .
O4 O 0.9500(3) 0.2583(3) 0.02178(18) 0.0436(9) Uani 1 1 d .
O8 O 1.3874(3) 0.5234(3) 0.06647(19) 0.0450(9) Uani 1 1 d .
O6 O 1.2116(3) 0.8806(3) 0.09606(19) 0.0476(10) Uani 1 1 d .
O9 O 0.9576(4) 0.5581(3) 0.20909(19) 0.0621(12) Uani 1 1 d .
N1 N 1.3984(4) 0.7732(4) 0.4163(2) 0.0414(11) Uani 1 1 d .
C26 C 1.3516(5) 0.6755(4) 0.2948(3) 0.0385(13) Uani 1 1 d .
C7 C 1.3036(5) 0.9320(5) 0.6440(3) 0.0495(15) Uani 1 1 d .
C12 C 1.3411(6) 1.0411(6) 0.6413(4) 0.0654(19) Uani 1 1 d .
H12 H 1.3601 1.0655 0.5979 0.078 Uiso 1 1 calc R
C29 C 1.4385(6) 0.6973(5) 0.4454(3) 0.0617(18) Uani 1 1 d .
H29 H 1.4699 0.7047 0.4982 0.074 Uiso 1 1 calc R
C30 C 1.3017(5) 0.6668(4) 0.2109(3) 0.0377(13) Uani 1 1 d .
C25 C 1.3551(5) 0.7627(4) 0.3416(3) 0.0402(13) Uani 1 1 d .
H25 H 1.3257 0.8172 0.3200 0.048 Uiso 1 1 calc R
C13 C 1.1076(5) 0.8218(5) 0.5195(3) 0.0495(15) Uani 1 1 d .
C1 C 1.2834(6) 0.7164(5) 0.5860(3) 0.0543(16) Uani 1 1 d .
C20 C 0.9940(6) 0.1576(5) 0.1650(4) 0.072(2) Uani 1 1 d .
H20 H 0.9180 0.1309 0.1269 0.087 Uiso 1 1 calc R
C22 C 1.1249(8) 0.1357(6) 0.2767(4) 0.076(2) Uani 1 1 d .
H22 H 1.1395 0.0973 0.3177 0.091 Uiso 1 1 calc R
C24 C 1.1906(6) 0.2813(6) 0.2139(3) 0.069(2) Uani 1 1 d .
H24 H 1.2530 0.3436 0.2112 0.083 Uiso 1 1 calc R
C23 C 1.2128(7) 0.2225(6) 0.2721(4) 0.082(2) Uani 1 1 d .
H23 H 1.2907 0.2441 0.3086 0.098 Uiso 1 1 calc R
C28 C 1.4374(7) 0.6064(6) 0.4027(3) 0.074(2) Uani 1 1 d .
H28 H 1.4669 0.5527 0.4255 0.089 Uiso 1 1 calc R
C14 C 1.0258(6) 0.7866(6) 0.5584(4) 0.080(2) Uani 1 1 d .
H14 H 1.0534 0.7670 0.6063 0.096 Uiso 1 1 calc R
C8 C 1.2829(6) 0.8993(6) 0.7092(3) 0.0690(19) Uani 1 1 d .
H8 H 1.2604 0.8250 0.7136 0.083 Uiso 1 1 calc R
C40 C 0.9565(8) 0.7808(7) 0.1460(4) 0.090(3) Uani 1 1 d .
H40 H 0.8948 0.7200 0.1579 0.108 Uiso 1 1 calc R
C27 C 1.3921(6) 0.5970(5) 0.3264(3) 0.0610(18) Uani 1 1 d .
H27 H 1.3891 0.5356 0.2957 0.073 Uiso 1 1 calc R
C41 C 0.8717(14) 0.8018(13) 0.0934(7) 0.230(9) Uani 1 1 d .
H41A H 0.8484 0.8607 0.1136 0.346 Uiso 1 1 calc R
H41B H 0.7995 0.7377 0.0759 0.346 Uiso 1 1 calc R
H41C H 0.9040 0.8226 0.0516 0.346 Uiso 1 1 calc R
C15 C 0.9021(7) 0.7785(7) 0.5296(5) 0.093(3) Uani 1 1 d .
H15 H 0.8463 0.7548 0.5577 0.111 Uiso 1 1 calc R
C34 C 1.3664(6) 0.7459(6) 0.0057(4) 0.0633(18) Uani 1 1 d .
H34 H 1.3910 0.6862 -0.0146 0.076 Uiso 1 1 calc R
C11 C 1.3517(7) 1.1154(7) 0.6994(5) 0.083(2) Uani 1 1 d .
H11 H 1.3762 1.1900 0.6959 0.100 Uiso 1 1 calc R
C5 C 1.3997(8) 0.6130(8) 0.6551(5) 0.091(3) Uani 1 1 d .
H5 H 1.4693 0.6106 0.6931 0.109 Uiso 1 1 calc R
C10 C 1.3263(7) 1.0803(9) 0.7620(5) 0.093(3) Uani 1 1 d .
H10 H 1.3308 1.1306 0.8019 0.112 Uiso 1 1 calc R
C3 C 1.2188(9) 0.5240(6) 0.5627(5) 0.096(3) Uani 1 1 d .
H3 H 1.1604 0.4589 0.5350 0.115 Uiso 1 1 calc R
C6 C 1.3856(6) 0.7120(6) 0.6409(4) 0.0680(19) Uani 1 1 d .
H6 H 1.4454 0.7763 0.6687 0.082 Uiso 1 1 calc R
C9 C 1.2945(7) 0.9732(9) 0.7677(4) 0.092(3) Uani 1 1 d .
H9 H 1.2804 0.9498 0.8125 0.110 Uiso 1 1 calc R
C18 C 1.0657(7) 0.8474(8) 0.4508(4) 0.107(3) Uani 1 1 d .
H18 H 1.1204 0.8717 0.4221 0.128 Uiso 1 1 calc R
C36 C 1.3165(7) 0.7915(8) -0.0587(4) 0.108(3) Uani 1 1 d .
H36A H 1.2398 0.7394 -0.0900 0.162 Uiso 1 1 calc R
H36B H 1.3755 0.8093 -0.0876 0.162 Uiso 1 1 calc R
H36C H 1.3004 0.8568 -0.0424 0.162 Uiso 1 1 calc R
C2 C 1.2000(7) 0.6198(6) 0.5470(4) 0.0677(19) Uani 1 1 d .
H2 H 1.1292 0.6198 0.5090 0.081 Uiso 1 1 calc R
C16 C 0.8647(8) 0.8045(8) 0.4627(6) 0.105(3) Uani 1 1 d .
H16 H 0.7809 0.7995 0.4427 0.126 Uiso 1 1 calc R
C35 C 1.4787(7) 0.8163(9) 0.0605(5) 0.137(4) Uani 1 1 d .
H35A H 1.5489 0.8218 0.0413 0.206 Uiso 1 1 calc R
H35B H 1.4914 0.7863 0.1075 0.206 Uiso 1 1 calc R
H35C H 1.4707 0.8879 0.0693 0.206 Uiso 1 1 calc R
C21 C 1.0180(7) 0.1029(6) 0.2249(4) 0.085(3) Uani 1 1 d .
H21 H 0.9566 0.0406 0.2287 0.102 Uiso 1 1 calc R
O3 O 0.9888(3) 0.4062(3) 0.12414(18) 0.0414(9) Uani 1 1 d .
C4 C 1.3166(10) 0.5195(7) 0.6158(6) 0.099(3) Uani 1 1 d .
H4 H 1.3278 0.4524 0.6259 0.119 Uiso 1 1 calc R
C43 C 0.9478(9) 0.5129(7) 0.2729(4) 0.106(3) Uani 1 1 d .
H43 H 0.9042 0.5568 0.2934 0.127 Uiso 1 1 calc R
C37 C 1.2540(9) 0.9926(5) 0.1207(5) 0.103(3) Uani 1 1 d .
H37 H 1.1944 1.0002 0.1480 0.124 Uiso 1 1 calc R
C44 C 0.8585(10) 0.4085(7) 0.2580(5) 0.130(4) Uani 1 1 d .
H44A H 0.7862 0.4075 0.2178 0.195 Uiso 1 1 calc R
H44B H 0.8346 0.3918 0.3032 0.195 Uiso 1 1 calc R
H44C H 0.8936 0.3548 0.2428 0.195 Uiso 1 1 calc R
C42 C 1.0180(9) 0.8221(6) 0.2245(4) 0.107(3) Uani 1 1 d .
H42A H 1.0405 0.7650 0.2505 0.160 Uiso 1 1 calc R
H42B H 0.9629 0.8471 0.2466 0.160 Uiso 1 1 calc R
H42C H 1.0922 0.8821 0.2293 0.160 Uiso 1 1 calc R
C17 C 0.9423(9) 0.8381(11) 0.4223(6) 0.154(5) Uani 1 1 d .
H17 H 0.9129 0.8556 0.3740 0.185 Uiso 1 1 calc R
C38 C 1.3674(8) 1.0254(7) 0.1802(6) 0.142(4) Uani 1 1 d .
H38A H 1.3593 0.9809 0.2199 0.213 Uiso 1 1 calc R
H38B H 1.3865 1.1009 0.2003 0.213 Uiso 1 1 calc R
H38C H 1.4335 1.0165 0.1610 0.213 Uiso 1 1 calc R
C45 C 1.0504(10) 0.5335(13) 0.3299(6) 0.232(9) Uani 1 1 d .
H45A H 1.0753 0.6082 0.3534 0.348 Uiso 1 1 calc R
H45B H 1.1160 0.5217 0.3113 0.348 Uiso 1 1 calc R
H45C H 1.0351 0.4855 0.3668 0.348 Uiso 1 1 calc R
C39 C 1.2258(13) 1.0508(7) 0.0604(6) 0.169(6) Uani 1 1 d .
H39A H 1.1393 1.0194 0.0318 0.253 Uiso 1 1 calc R
H39B H 1.2773 1.0472 0.0279 0.253 Uiso 1 1 calc R
H39C H 1.2416 1.1260 0.0801 0.253 Uiso 1 1 calc R
C0AA C 1.0797(5) 0.2503(4) 0.1604(3) 0.0392(13) Uani 1 1 d .
C19 C 1.5051(16) 0.5050(15) 0.0997(8) 0.070(5) Uani 0.50 1 d P
C19' C 1.4722(13) 0.4905(12) 0.1271(9) 0.057(4) Uiso 0.50 1 d P
H19 H 1.5425 0.5135 0.0616 0.068 Uiso 1 1 d R
C31 C 1.4617(9) 0.3828(9) 0.1074(6) 0.137(4) Uani 1 1 d .
H31A H 1.4811 0.3523 0.0650 0.205 Uiso 1 1 d R
H31B H 1.3744 0.3505 0.1024 0.205 Uiso 1 1 d R
H31C H 1.5108 0.3678 0.1539 0.205 Uiso 1 1 d R
C32 C 1.5904(9) 0.5785(10) 0.1509(8) 0.189(7) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O12 Ti3 O9 112.59(19) . .
O12 Ti3 O11 112.23(14) . .
O9 Ti3 O11 135.01(18) . .
O12 Ti3 O3 97.39(15) . .
O9 Ti3 O3 90.18(17) . .
O11 Ti3 O3 87.95(14) . .
O12 Ti3 O10 100.43(14) . .
O9 Ti3 O10 92.05(16) . .
O11 Ti3 O10 76.22(14) . .
O3 Ti3 O10 159.62(15) . .
O12 Ti3 Ti2 112.91(12) . .
O9 Ti3 Ti2 116.48(14) . .
O11 Ti3 Ti2 38.18(9) . .
O3 Ti3 Ti2 124.36(11) . .
O10 Ti3 Ti2 38.15(10) . .
O12 Ti3 Ti1 21.84(11) . 2_765
O9 Ti3 Ti1 134.11(16) . 2_765
O11 Ti3 Ti1 90.88(9) . 2_765
O3 Ti3 Ti1 92.45(10) . 2_765
O10 Ti3 Ti1 100.43(9) . 2_765
Ti2 Ti3 Ti1 99.28(3) . 2_765
N1 Cu1 P1 112.50(14) . .
N1 Cu1 I1 107.85(12) . .
P1 Cu1 I1 119.21(5) . .
N1 Cu1 I1 100.63(12) . 2_876
P1 Cu1 I1 103.32(4) . 2_876
I1 Cu1 I1 111.73(3) . 2_876
N1 Cu1 Cu1 115.76(14) . 2_876
P1 Cu1 Cu1 129.35(5) . 2_876
I1 Cu1 Cu1 57.92(2) . 2_876
I1 Cu1 Cu1 53.81(2) 2_876 2_876
O8 Ti1 O12 98.24(16) . 2_765
O8 Ti1 O5 95.65(16) . .
O12 Ti1 O5 93.00(15) 2_765 .
O8 Ti1 O11 162.09(15) . .
O12 Ti1 O11 98.92(14) 2_765 .
O5 Ti1 O11 88.54(14) . .
O8 Ti1 O7 99.70(16) . .
O12 Ti1 O7 92.06(15) 2_765 .
O5 Ti1 O7 162.97(15) . .
O11 Ti1 O7 74.61(14) . .
O8 Ti1 O2 82.98(15) . .
O12 Ti1 O2 178.77(15) 2_765 .
O5 Ti1 O2 86.69(15) . .
O11 Ti1 O2 79.88(13) . .
O7 Ti1 O2 87.90(14) . .
O8 Ti1 Ti2 132.01(13) . .
O12 Ti1 Ti2 102.91(11) 2_765 .
O5 Ti1 Ti2 125.25(11) . .
O11 Ti1 Ti2 37.71(9) . .
O7 Ti1 Ti2 37.73(10) . .
O2 Ti1 Ti2 76.33(10) . .
O8 Ti1 Ti3 118.11(12) . 2_765
O12 Ti1 Ti3 20.79(11) 2_765 2_765
O5 Ti1 Ti3 85.04(10) . 2_765
O11 Ti1 Ti3 79.55(9) . 2_765
O7 Ti1 Ti3 94.12(10) . 2_765
O2 Ti1 Ti3 157.99(11) . 2_765
Ti2 Ti1 Ti3 91.96(3) . 2_765
O6 Ti2 O4 92.53(15) . 2_765
O6 Ti2 O10 102.49(17) . .
O4 Ti2 O10 91.33(15) 2_765 .
O6 Ti2 O7 104.74(18) . .
O4 Ti2 O7 95.18(15) 2_765 .
O10 Ti2 O7 151.65(15) . .
O6 Ti2 O11 171.97(15) . .
O4 Ti2 O11 95.39(14) 2_765 .
O10 Ti2 O11 76.03(14) . .
O7 Ti2 O11 75.91(14) . .
O6 Ti2 O1 87.20(15) . .
O4 Ti2 O1 177.49(17) 2_765 .
O10 Ti2 O1 86.29(14) . .
O7 Ti2 O1 87.30(15) . .
O11 Ti2 O1 84.83(13) . .
O6 Ti2 Ti3 141.13(14) . .
O4 Ti2 Ti3 96.47(11) 2_765 .
O10 Ti2 Ti3 39.78(10) . .
O7 Ti2 Ti3 111.94(11) . .
O11 Ti2 Ti3 36.35(10) . .
O1 Ti2 Ti3 82.22(11) . .
O6 Ti2 Ti1 140.68(14) . .
O4 Ti2 Ti1 102.89(11) 2_765 .
O10 Ti2 Ti1 112.89(10) . .
O7 Ti2 Ti1 38.76(10) . .
O11 Ti2 Ti1 38.00(9) . .
O1 Ti2 Ti1 78.81(10) . .
Ti3 Ti2 Ti1 73.31(3) . .
O3 P2 O5 112.2(2) . .
O3 P2 O4 110.7(2) . .
O5 P2 O4 113.7(2) . .
O3 P2 C0AA 104.8(2) . .
O5 P2 C0AA 107.5(2) . .
O4 P2 C0AA 107.2(2) . .
C7 P1 C1 105.7(3) . .
C7 P1 C13 100.2(3) . .
C1 P1 C13 104.8(3) . .
C7 P1 Cu1 116.0(2) . .
C1 P1 Cu1 108.8(2) . .
C13 P1 Cu1 119.9(2) . .
Cu1 I1 Cu1 68.27(3) . 2_876
Ti3 O11 Ti2 105.48(15) . .
Ti3 O11 Ti1 145.48(18) . .
Ti2 O11 Ti1 104.29(15) . .
C34 O7 Ti2 134.1(4) . .
C34 O7 Ti1 121.9(4) . .
Ti2 O7 Ti1 103.51(16) . .
C40 O10 Ti2 130.5(4) . .
C40 O10 Ti3 127.3(4) . .
Ti2 O10 Ti3 102.08(15) . .
Ti3 O12 Ti1 137.4(2) . 2_765
C30 O1 Ti2 127.9(3) . .
P2 O5 Ti1 137.6(2) . .
C30 O2 Ti1 128.8(3) . .
P2 O4 Ti2 142.0(2) . 2_765
C19 O8 C19' 28.5(6) . .
C19 O8 Ti1 162.0(6) . .
C19' O8 Ti1 133.6(7) . .
C37 O6 Ti2 171.7(5) . .
C43 O9 Ti3 150.6(5) . .
C29 N1 C25 118.1(5) . .
C29 N1 Cu1 118.1(3) . .
C25 N1 Cu1 123.8(4) . .
C27 C26 C25 118.1(5) . .
C27 C26 C30 120.9(5) . .
C25 C26 C30 120.9(5) . .
C8 C7 C12 117.6(6) . .
C8 C7 P1 125.5(5) . .
C12 C7 P1 116.6(5) . .
C11 C12 C7 122.1(7) . .
N1 C29 C28 123.1(5) . .
O2 C30 O1 127.2(5) . .
O2 C30 C26 115.9(5) . .
O1 C30 C26 116.9(5) . .
N1 C25 C26 122.7(5) . .
C18 C13 C14 118.0(6) . .
C18 C13 P1 118.8(5) . .
C14 C13 P1 123.0(5) . .
C2 C1 C6 117.4(6) . .
C2 C1 P1 121.4(5) . .
C6 C1 P1 120.7(5) . .
C0AA C20 C21 120.1(6) . .
C21 C22 C23 120.5(6) . .
C0AA C24 C23 120.6(6) . .
C22 C23 C24 120.0(7) . .
C27 C28 C29 117.8(6) . .
C13 C14 C15 121.6(7) . .
C9 C8 C7 120.5(7) . .
C41 C40 C42 135.1(8) . .
C41 C40 O10 112.8(7) . .
C42 C40 O10 111.7(6) . .
C26 C27 C28 120.1(6) . .
C16 C15 C14 118.6(8) . .
O7 C34 C36 113.4(5) . .
O7 C34 C35 110.8(6) . .
C36 C34 C35 116.3(7) . .
C10 C11 C12 118.9(8) . .
C4 C5 C6 121.6(8) . .
C11 C10 C9 120.5(8) . .
C4 C3 C2 122.1(8) . .
C5 C6 C1 119.7(7) . .
C10 C9 C8 120.3(8) . .
C13 C18 C17 119.9(8) . .
C3 C2 C1 120.6(7) . .
C15 C16 C17 121.4(8) . .
C22 C21 C20 121.0(7) . .
P2 O3 Ti3 139.2(2) . .
C3 C4 C5 118.6(8) . .
C45 C43 O9 117.6(8) . .
C45 C43 C44 118.9(9) . .
O9 C43 C44 113.4(7) . .
O6 C37 C39 111.3(7) . .
O6 C37 C38 112.5(7) . .
C39 C37 C38 124.5(9) . .
C16 C17 C18 120.4(8) . .
C24 C0AA C20 117.6(5) . .
C24 C0AA P2 120.9(5) . .
C20 C0AA P2 121.3(4) . .
C19' C19 C32 89(2) . .
C19' C19 O8 77(2) . .
C32 C19 O8 118.9(14) . .
C19' C19 C31 63(2) . .
C32 C19 C31 124.3(11) . .
O8 C19 C31 101.3(12) . .
C19 C19' C31 89(2) . .
C19 C19' C32 62(2) . .
C31 C19' C32 123.7(12) . .
C19 C19' O8 74.7(19) . .
C31 C19' O8 108.9(10) . .
C32 C19' O8 107.5(12) . .
C19' C31 C19 27.7(7) . .
C19 C32 C19' 29.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti3 O12 1.769(3) .
Ti3 O9 1.788(4) .
Ti3 O11 1.907(3) .
Ti3 O3 1.951(4) .
Ti3 O10 2.029(3) .
Ti3 Ti2 3.1006(14) .
Ti3 Ti1 3.3755(12) 2_765
Cu1 N1 2.075(4) .
Cu1 P1 2.2319(17) .
Cu1 I1 2.5819(8) .
Cu1 I1 2.7108(7) 2_876
Cu1 Cu1 2.9720(15) 2_876
Ti1 O8 1.783(4) .
Ti1 O12 1.854(3) 2_765
Ti1 O5 1.970(3) .
Ti1 O11 2.001(3) .
Ti1 O7 2.029(4) .
Ti1 O2 2.163(3) .
Ti1 Ti2 3.1503(13) .
Ti1 Ti3 3.3755(12) 2_765
Ti2 O6 1.756(3) .
Ti2 O4 1.954(3) 2_765
Ti2 O10 1.958(4) .
Ti2 O7 1.983(4) .
Ti2 O11 1.989(3) .
Ti2 O1 2.102(3) .
P2 O3 1.510(4) .
P2 O5 1.513(4) .
P2 O4 1.531(3) .
P2 C0AA 1.790(5) .
P1 C7 1.813(6) .
P1 C1 1.816(6) .
P1 C13 1.827(6) .
I1 Cu1 2.7108(7) 2_876
O7 C34 1.435(7) .
O10 C40 1.455(7) .
O12 Ti1 1.854(3) 2_765
O1 C30 1.251(6) .
O2 C30 1.248(6) .
O4 Ti2 1.954(3) 2_765
O8 C19 1.471(15) .
O8 C19' 1.485(15) .
O6 C37 1.416(7) .
O9 C43 1.386(7) .
N1 C29 1.311(7) .
N1 C25 1.344(6) .
C26 C27 1.362(7) .
C26 C25 1.385(7) .
C26 C30 1.514(7) .
C7 C8 1.378(8) .
C7 C12 1.383(9) .
C12 C11 1.374(9) .
C29 C28 1.394(8) .
C13 C18 1.354(9) .
C13 C14 1.361(9) .
C1 C2 1.386(9) .
C1 C6 1.390(8) .
C20 C0AA 1.370(8) .
C20 C21 1.379(9) .
C22 C21 1.318(9) .
C22 C23 1.334(10) .
C24 C0AA 1.365(8) .
C24 C23 1.386(8) .
C28 C27 1.376(8) .
C14 C15 1.398(10) .
C8 C9 1.375(10) .
C40 C41 1.318(11) .
C40 C42 1.453(9) .
C15 C16 1.316(11) .
C34 C36 1.444(9) .
C34 C35 1.469(9) .
C11 C10 1.361(11) .
C5 C4 1.358(11) .
C5 C6 1.390(10) .
C10 C9 1.367(11) .
C3 C4 1.337(11) .
C3 C2 1.375(10) .
C18 C17 1.390(11) .
C16 C17 1.340(12) .
C43 C45 1.341(11) .
C43 C44 1.433(10) .
C37 C39 1.423(11) .
C37 C38 1.440(11) .
C19 C19' 0.728(16) .
C19 C32 1.306(19) .
C19 C31 1.566(19) .
C19' C31 1.402(16) .
C19' C32 1.481(17) .
