#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:08:40 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/33/4003339.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_4003339
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 H59 Br Cu N O12 P2 Ti3'
_chemical_formula_weight         1155.02
_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                91.7980(10)
_cell_angle_beta                 106.513(3)
_cell_angle_gamma                106.143(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1894(10)
_cell_length_b                   12.9651(11)
_cell_length_c                   18.4828(15)
_cell_measurement_reflns_used    7172
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.5342
_cell_volume                     2670.7(4)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22623
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0526
_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)+(0.1026P)²+0.2391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                7412
_reflns_number_total             9296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b00324_si_002.cif
_cod_data_source_block           PTC-26
_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               4003339
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
Cu1 Cu 0.60329(5) 0.09717(4) 0.01109(3) 0.05565(17) Uani 1 1 d .
Br1 Br 0.60753(5) -0.05193(4) 0.08570(3) 0.07480(19) Uani 1 1 d .
Ti1 Ti 1.02602(6) 0.44854(5) 0.38253(3) 0.03840(17) Uani 1 1 d .
Ti3 Ti 0.84818(6) 0.25817(5) 0.42693(3) 0.04155(18) Uani 1 1 d .
Ti2 Ti 0.76579(5) 0.46431(5) 0.44593(3) 0.03905(18) Uani 1 1 d .
P1 P 0.95274(8) 0.66822(7) 0.40276(5) 0.0407(2) Uani 1 1 d .
P2 P 0.72301(10) 0.15004(9) -0.05924(6) 0.0526(3) Uani 1 1 d .
O7 O 0.9017(2) 0.41813(18) 0.42894(12) 0.0382(5) Uani 1 1 d .
O13 O 1.1708(2) 0.4926(2) 0.45073(13) 0.0414(5) Uani 1 1 d .
O2 O 0.9842(2) 0.2860(2) 0.38617(14) 0.0459(6) Uani 1 1 d .
O4 O 0.7277(2) 0.3058(2) 0.46147(14) 0.0453(6) Uani 1 1 d .
O5 O 0.6212(2) 0.4818(2) 0.43326(15) 0.0500(6) Uani 1 1 d .
O9 O 0.7428(2) 0.2595(2) 0.31502(14) 0.0494(6) Uani 1 1 d .
O8 O 0.6948(2) 0.4134(2) 0.32530(14) 0.0513(6) Uani 1 1 d .
O10 O 1.0474(2) 0.7430(2) 0.47096(14) 0.0493(6) Uani 1 1 d .
O3 O 0.7908(3) 0.1166(2) 0.40967(15) 0.0554(7) Uani 1 1 d .
O1 O 1.0294(3) 0.4335(2) 0.28659(15) 0.0667(8) Uani 1 1 d .
C25 C 0.9119(3) 0.7489(3) 0.3288(2) 0.0436(8) Uani 1 1 d .
N1 N 0.5977(3) 0.2221(3) 0.08092(17) 0.0559(9) Uani 1 1 d .
C23 C 0.6431(3) 0.2350(3) 0.1568(2) 0.0466(9) Uani 1 1 d .
H23 H 0.6737 0.1803 0.1801 0.056 Uiso 1 1 calc R
C22 C 0.6484(3) 0.3225(3) 0.2032(2) 0.0486(9) Uani 1 1 d .
C24 C 0.6993(3) 0.3325(3) 0.2875(2) 0.0479(9) Uani 1 1 d .
C19 C 0.5561(5) 0.3010(4) 0.0496(2) 0.0776(15) Uani 1 1 d .
H19 H 0.5254 0.2949 -0.0042 0.093 Uiso 1 1 calc R
C1 C 0.6920(4) 0.0603(4) -0.1455(2) 0.0551(10) Uani 1 1 d .
C6 C 0.6513(4) -0.0492(4) -0.1417(3) 0.0697(12) Uani 1 1 d .
H6 H 0.6297 -0.0735 -0.0983 0.084 Uiso 1 1 calc R
C21 C 0.6025(5) 0.4026(4) 0.1690(2) 0.0737(14) Uani 1 1 d .
H21 H 0.6037 0.4642 0.1988 0.088 Uiso 1 1 calc R
C29 C 0.7692(5) 0.7820(5) 0.2204(3) 0.0886(17) Uani 1 1 d .
H29 H 0.6884 0.7657 0.1890 0.106 Uiso 1 1 calc R
C26 C 0.9982(4) 0.8315(4) 0.3139(3) 0.0780(15) Uani 1 1 d .
H26 H 1.0786 0.8507 0.3462 0.094 Uiso 1 1 calc R
C7 C 0.7093(4) 0.2784(4) -0.0905(2) 0.0585(10) Uani 1 1 d .
C34 C 0.6395(4) 0.2562(4) 0.4988(3) 0.0664(12) Uani 1 1 d .
H34 H 0.6137 0.3162 0.5171 0.080 Uiso 1 1 calc R
C28 C 0.8551(5) 0.8608(4) 0.2055(3) 0.0808(15) Uani 1 1 d .
H28 H 0.8359 0.8979 0.1623 0.097 Uiso 1 1 calc R
C13 C 0.8839(4) 0.1724(4) -0.0176(2) 0.0610(11) Uani 1 1 d .
C2 C 0.7174(5) 0.0935(5) -0.2113(3) 0.0758(14) Uani 1 1 d .
H2 H 0.7429 0.1686 -0.2158 0.091 Uiso 1 1 calc R
C18 C 0.9654(5) 0.2163(5) -0.0572(3) 0.0841(16) Uani 1 1 d .
H18 H 0.9384 0.2413 -0.1049 0.101 Uiso 1 1 calc R
C20 C 0.5555(6) 0.3897(5) 0.0910(3) 0.0913(19) Uani 1 1 d .
H20 H 0.5228 0.4424 0.0661 0.110 Uiso 1 1 calc R
C5 C 0.6414(5) -0.1240(5) -0.1995(4) 0.0905(17) Uani 1 1 d .
H5 H 0.6147 -0.1993 -0.1959 0.109 Uiso 1 1 calc R
C8 C 0.7888(5) 0.3751(4) -0.0497(3) 0.0804(14) Uani 1 1 d .
H8 H 0.8575 0.3753 -0.0093 0.096 Uiso 1 1 calc R
C12 C 0.6099(5) 0.2819(5) -0.1476(3) 0.0764(14) Uani 1 1 d .
H12 H 0.5536 0.2163 -0.1749 0.092 Uiso 1 1 calc R
C30 C 0.7977(4) 0.7239(4) 0.2816(3) 0.0743(13) Uani 1 1 d .
H30 H 0.7367 0.6664 0.2905 0.089 Uiso 1 1 calc R
C9 C 0.7657(8) 0.4736(5) -0.0695(4) 0.108(2) Uani 1 1 d .
H9 H 0.8200 0.5402 -0.0423 0.129 Uiso 1 1 calc R
C3 C 0.7065(5) 0.0200(6) -0.2697(3) 0.0906(18) Uani 1 1 d .
H3 H 0.7235 0.0440 -0.3145 0.109 Uiso 1 1 calc R
C4 C 0.6713(5) -0.0872(6) -0.2633(3) 0.094(2) Uani 1 1 d .
H4 H 0.6669 -0.1380 -0.3029 0.113 Uiso 1 1 calc R
C31 C 0.5319(5) 0.5147(5) 0.3793(4) 0.0913(18) Uani 1 1 d .
H31 H 0.5550 0.5148 0.3316 0.110 Uiso 1 1 calc R
C11 C 0.5904(6) 0.3800(6) -0.1660(4) 0.0983(19) Uani 1 1 d .
H11 H 0.5226 0.3815 -0.2066 0.118 Uiso 1 1 calc R
C17 C 1.0862(5) 0.2230(6) -0.0264(4) 0.098(2) Uani 1 1 d .
H17 H 1.1418 0.2529 -0.0529 0.118 Uiso 1 1 calc R
C40 C 1.0332(5) 0.2067(4) 0.3608(3) 0.0844(16) Uani 1 1 d .
H40 H 1.0054 0.1418 0.3862 0.101 Uiso 1 1 calc R
C27 C 0.9684(5) 0.8868(5) 0.2520(4) 0.097(2) Uani 1 1 d .
H27 H 1.0288 0.9439 0.2422 0.117 Uiso 1 1 calc R
C35 C 0.6897(6) 0.2102(7) 0.5653(4) 0.127(3) Uani 1 1 d .
H35A H 0.7241 0.1556 0.5512 0.190 Uiso 1 1 calc R
H35B H 0.6267 0.1763 0.5877 0.190 Uiso 1 1 calc R
H35C H 0.7527 0.2673 0.6024 0.190 Uiso 1 1 calc R
C32 C 0.5412(7) 0.6257(6) 0.3990(4) 0.116(2) Uani 1 1 d .
H32A H 0.5484 0.6378 0.4530 0.174 Uiso 1 1 calc R
H32B H 0.4694 0.6418 0.3682 0.174 Uiso 1 1 calc R
H32C H 0.6122 0.6732 0.3892 0.174 Uiso 1 1 calc R
C36 C 0.5317(5) 0.1837(6) 0.4407(4) 0.122(3) Uani 1 1 d .
H36A H 0.5099 0.2214 0.3962 0.183 Uiso 1 1 calc R
H36B H 0.4648 0.1636 0.4621 0.183 Uiso 1 1 calc R
H36C H 0.5492 0.1184 0.4256 0.183 Uiso 1 1 calc R
C43 C 1.0495(7) 0.4780(5) 0.2233(3) 0.106(2) Uani 1 1 d .
H43 H 1.0860 0.4288 0.2021 0.127 Uiso 1 1 calc R
C45 C 1.1440(7) 0.5843(7) 0.2419(4) 0.128(3) Uani 1 1 d .
H45A H 1.1204 0.6353 0.2700 0.192 Uiso 1 1 calc R
H45B H 1.1541 0.6122 0.1948 0.192 Uiso 1 1 calc R
H45C H 1.2199 0.5755 0.2731 0.192 Uiso 1 1 calc R
C10 C 0.6696(8) 0.4742(6) -0.1251(5) 0.110(2) Uani 1 1 d .
H10 H 0.6556 0.5411 -0.1369 0.132 Uiso 1 1 calc R
C16 C 1.1242(6) 0.1862(7) 0.0424(5) 0.118(2) Uani 1 1 d .
H16 H 1.2068 0.1930 0.0643 0.141 Uiso 1 1 calc R
O11 O 0.8382(2) 0.6087(2) 0.42039(14) 0.0452(6) Uani 1 1 d .
O12 O 1.0048(2) 0.5911(2) 0.36998(14) 0.0463(6) Uani 1 1 d .
C14 C 0.9251(6) 0.1386(6) 0.0495(4) 0.106(2) Uani 1 1 d .
H14 H 0.8719 0.1125 0.0782 0.127 Uiso 1 1 calc R
C42 C 0.9716(8) 0.1698(5) 0.2765(4) 0.121(3) Uani 1 1 d .
H42A H 0.8870 0.1305 0.2682 0.182 Uiso 1 1 calc R
H42B H 1.0107 0.1222 0.2584 0.182 Uiso 1 1 calc R
H42C H 0.9775 0.2330 0.2484 0.182 Uiso 1 1 calc R
C37 C 0.7521(7) 0.0045(4) 0.3855(4) 0.114(2) Uani 1 1 d .
H37 H 0.8074 -0.0017 0.3558 0.137 Uiso 1 1 calc R
C39 C 0.6354(8) -0.0292(7) 0.3268(6) 0.178(5) Uani 1 1 d .
H39A H 0.5820 -0.0913 0.3410 0.267 Uiso 1 1 calc R
H39B H 0.6457 -0.0496 0.2782 0.267 Uiso 1 1 calc R
H39C H 0.6005 0.0307 0.3219 0.267 Uiso 1 1 calc R
C15 C 1.0464(7) 0.1410(9) 0.0786(5) 0.151(4) Uani 1 1 d .
H15 H 1.0723 0.1103 0.1240 0.181 Uiso 1 1 calc R
C33 C 0.4176(6) 0.4354(8) 0.3605(7) 0.191(6) Uani 1 1 d .
H33A H 0.4167 0.3739 0.3279 0.287 Uiso 1 1 calc R
H33B H 0.3555 0.4670 0.3336 0.287 Uiso 1 1 calc R
H33C H 0.4019 0.4106 0.4072 0.287 Uiso 1 1 calc R
C41 C 1.1580(8) 0.2389(8) 0.3910(8) 0.196(6) Uani 1 1 d .
H41A H 1.1933 0.2889 0.3593 0.294 Uiso 1 1 calc R
H41B H 1.1866 0.1753 0.3921 0.294 Uiso 1 1 calc R
H41C H 1.1816 0.2752 0.4428 0.294 Uiso 1 1 calc R
C38 C 0.7837(12) -0.0557(6) 0.4449(7) 0.202(6) Uani 1 1 d .
H38A H 0.8649 -0.0180 0.4780 0.303 Uiso 1 1 calc R
H38B H 0.7814 -0.1271 0.4242 0.303 Uiso 1 1 calc R
H38C H 0.7271 -0.0644 0.4744 0.303 Uiso 1 1 calc R
C44 C 0.9442(12) 0.4704(11) 0.1655(9) 0.219(6) Uiso 1 1 d .
H44A H 0.8998 0.3941 0.1477 0.329 Uiso 1 1 calc R
H44B H 0.9641 0.5067 0.1232 0.329 Uiso 1 1 calc R
H44C H 0.8946 0.5051 0.1849 0.329 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 0.0033 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'
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
N1 Cu1 P2 113.71(11) . .
N1 Cu1 Br1 106.27(10) . .
P2 Cu1 Br1 123.38(4) . .
N1 Cu1 Br1 99.89(9) . 2_655
P2 Cu1 Br1 103.15(3) . 2_655
Br1 Cu1 Br1 107.69(2) . 2_655
N1 Cu1 Cu1 112.31(11) . 2_655
P2 Cu1 Cu1 130.51(4) . 2_655
Br1 Cu1 Cu1 56.39(2) . 2_655
Br1 Cu1 Cu1 51.303(19) 2_655 2_655
Cu1 Br1 Cu1 72.31(2) . 2_655
O13 Ti1 O1 113.51(14) . .
O13 Ti1 O7 112.11(10) . .
O1 Ti1 O7 134.21(14) . .
O13 Ti1 O12 96.93(11) . .
O1 Ti1 O12 90.33(12) . .
O7 Ti1 O12 88.07(10) . .
O13 Ti1 O2 100.73(11) . .
O1 Ti1 O2 91.70(12) . .
O7 Ti1 O2 76.13(10) . .
O12 Ti1 O2 159.72(11) . .
O13 Ti1 Ti3 113.50(8) . .
O1 Ti1 Ti3 115.44(11) . .
O7 Ti1 Ti3 38.10(7) . .
O12 Ti1 Ti3 124.27(8) . .
O2 Ti1 Ti3 38.18(7) . .
O13 Ti1 Ti2 21.92(7) . 2_766
O1 Ti1 Ti2 135.23(12) . 2_766
O7 Ti1 Ti2 90.55(7) . 2_766
O12 Ti1 Ti2 92.63(8) . 2_766
O2 Ti1 Ti2 100.04(7) . 2_766
Ti3 Ti1 Ti2 99.28(2) . 2_766
O3 Ti3 O10 93.63(12) . 2_766
O3 Ti3 O2 101.81(13) . .
O10 Ti3 O2 91.13(11) 2_766 .
O3 Ti3 O7 170.96(11) . .
O10 Ti3 O7 95.15(10) 2_766 .
O2 Ti3 O7 75.88(10) . .
O3 Ti3 O4 104.99(13) . .
O10 Ti3 O4 95.59(11) 2_766 .
O2 Ti3 O4 151.85(11) . .
O7 Ti3 O4 76.31(10) . .
O3 Ti3 O9 86.46(11) . .
O10 Ti3 O9 177.23(12) 2_766 .
O2 Ti3 O9 86.14(11) . .
O7 Ti3 O9 84.67(10) . .
O4 Ti3 O9 87.07(11) . .
O3 Ti3 Ti1 140.23(10) . .
O10 Ti3 Ti1 96.66(8) 2_766 .
O2 Ti3 Ti1 39.88(7) . .
O7 Ti3 Ti1 36.15(7) . .
O4 Ti3 Ti1 112.04(8) . .
O9 Ti3 Ti1 81.55(8) . .
O3 Ti3 Ti2 140.80(10) . .
O10 Ti3 Ti2 102.70(8) 2_766 .
O2 Ti3 Ti2 113.07(8) . .
O7 Ti3 Ti2 38.29(7) . .
O4 Ti3 Ti2 38.78(7) . .
O9 Ti3 Ti2 78.87(7) . .
Ti1 Ti3 Ti2 73.34(2) . .
O5 Ti2 O13 97.99(11) . 2_766
O5 Ti2 O11 95.20(12) . .
O13 Ti2 O11 93.05(11) 2_766 .
O5 Ti2 O7 162.45(11) . .
O13 Ti2 O7 98.86(10) 2_766 .
O11 Ti2 O7 88.78(10) . .
O5 Ti2 O4 99.46(12) . .
O13 Ti2 O4 92.09(11) 2_766 .
O11 Ti2 O4 163.63(10) . .
O7 Ti2 O4 75.07(10) . .
O5 Ti2 O8 83.06(11) . .
O13 Ti2 O8 178.96(11) 2_766 .
O11 Ti2 O8 86.88(11) . .
O7 Ti2 O8 80.10(9) . .
O4 Ti2 O8 87.69(10) . .
O5 Ti2 Ti3 132.30(9) . .
O13 Ti2 Ti3 102.62(8) 2_766 .
O11 Ti2 Ti3 125.66(8) . .
O7 Ti2 Ti3 37.84(7) . .
O4 Ti2 Ti3 37.97(7) . .
O8 Ti2 Ti3 76.60(7) . .
O5 Ti2 Ti1 117.88(9) . 2_766
O13 Ti2 Ti1 21.06(7) 2_766 2_766
O11 Ti2 Ti1 84.51(8) . 2_766
O7 Ti2 Ti1 79.47(6) . 2_766
O4 Ti2 Ti1 94.94(7) . 2_766
O8 Ti2 Ti1 157.96(8) . 2_766
Ti3 Ti2 Ti1 92.09(2) . 2_766
O12 P1 O11 112.00(15) . .
O12 P1 O10 110.77(15) . .
O11 P1 O10 112.99(15) . .
O12 P1 C25 105.34(15) . .
O11 P1 C25 107.00(16) . .
O10 P1 C25 108.29(16) . .
C7 P2 C13 105.1(2) . .
C7 P2 C1 105.9(2) . .
C13 P2 C1 100.81(19) . .
C7 P2 Cu1 108.40(15) . .
C13 P2 Cu1 119.29(16) . .
C1 P2 Cu1 116.16(15) . .
Ti1 O7 Ti3 105.75(11) . .
Ti1 O7 Ti2 145.31(13) . .
Ti3 O7 Ti2 103.87(11) . .
Ti1 O13 Ti2 137.03(14) . 2_766
C40 O2 Ti3 127.1(3) . .
C40 O2 Ti1 130.8(3) . .
Ti3 O2 Ti1 101.94(11) . .
C34 O4 Ti3 134.5(3) . .
C34 O4 Ti2 121.8(3) . .
Ti3 O4 Ti2 103.25(11) . .
C31 O5 Ti2 140.5(3) . .
C24 O9 Ti3 128.5(2) . .
C24 O8 Ti2 129.5(2) . .
P1 O10 Ti3 142.18(17) . 2_766
C37 O3 Ti3 170.6(4) . .
C43 O1 Ti1 150.5(3) . .
C30 C25 C26 118.3(4) . .
C30 C25 P1 121.1(3) . .
C26 C25 P1 120.3(3) . .
C23 N1 C19 116.6(4) . .
C23 N1 Cu1 123.9(3) . .
C19 N1 Cu1 119.3(3) . .
N1 C23 C22 124.2(4) . .
C23 C22 C21 117.9(3) . .
C23 C22 C24 122.0(3) . .
C21 C22 C24 120.1(4) . .
O9 C24 O8 125.6(3) . .
O9 C24 C22 117.3(3) . .
O8 C24 C22 117.1(3) . .
N1 C19 C20 123.4(4) . .
C6 C1 C2 118.0(4) . .
C6 C1 P2 116.7(3) . .
C2 C1 P2 124.9(4) . .
C5 C6 C1 121.3(5) . .
C20 C21 C22 118.2(4) . .
C28 C29 C30 120.5(5) . .
C25 C26 C27 120.3(5) . .
C12 C7 C8 118.5(5) . .
C12 C7 P2 120.3(4) . .
C8 C7 P2 120.4(4) . .
C35 C34 O4 112.5(4) . .
C35 C34 C36 116.7(6) . .
O4 C34 C36 108.6(4) . .
C29 C28 C27 119.6(5) . .
C14 C13 C18 118.5(5) . .
C14 C13 P2 119.7(4) . .
C18 C13 P2 121.6(4) . .
C3 C2 C1 121.2(5) . .
C17 C18 C13 119.9(6) . .
C19 C20 C21 119.6(4) . .
C6 C5 C4 118.7(6) . .
C7 C8 C9 118.8(6) . .
C7 C12 C11 121.2(6) . .
C25 C30 C29 120.5(5) . .
C10 C9 C8 121.1(6) . .
C4 C3 C2 119.6(5) . .
C3 C4 C5 121.0(5) . .
C33 C31 O5 111.7(6) . .
C33 C31 C32 119.0(7) . .
O5 C31 C32 111.0(5) . .
C10 C11 C12 119.4(6) . .
C16 C17 C18 119.6(6) . .
C41 C40 O2 110.6(5) . .
C41 C40 C42 121.2(7) . .
O2 C40 C42 109.8(5) . .
C28 C27 C26 120.8(5) . .
O1 C43 C44 113.3(8) . .
O1 C43 C45 113.1(5) . .
C44 C43 C45 116.8(8) . .
C9 C10 C11 121.0(6) . .
C15 C16 C17 120.6(6) . .
P1 O11 Ti2 137.48(15) . .
P1 O12 Ti1 139.40(16) . .
C13 C14 C15 121.3(7) . .
C38 C37 O3 112.4(6) . .
C38 C37 C39 123.0(8) . .
O3 C37 C39 112.1(6) . .
C16 C15 C14 119.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.067(3) .
Cu1 P2 2.2061(12) .
Cu1 Br1 2.4132(7) .
Cu1 Br1 2.5750(7) 2_655
Cu1 Cu1 2.9459(11) 2_655
Br1 Cu1 2.5750(7) 2_655
Ti1 O13 1.778(2) .
Ti1 O1 1.791(3) .
Ti1 O7 1.902(2) .
Ti1 O12 1.948(3) .
Ti1 O2 2.034(3) .
Ti1 Ti3 3.1028(9) .
Ti1 Ti2 3.3728(8) 2_766
Ti3 O3 1.756(3) .
Ti3 O10 1.957(2) 2_766
Ti3 O2 1.960(3) .
Ti3 O7 1.989(2) .
Ti3 O4 1.990(3) .
Ti3 O9 2.105(2) .
Ti3 Ti2 3.1479(9) .
Ti2 O5 1.789(3) .
Ti2 O13 1.847(2) 2_766
Ti2 O11 1.969(3) .
Ti2 O7 2.009(2) .
Ti2 O4 2.026(3) .
Ti2 O8 2.156(3) .
Ti2 Ti1 3.3728(9) 2_766
P1 O12 1.518(3) .
P1 O11 1.526(3) .
P1 O10 1.528(3) .
P1 C25 1.790(4) .
P2 C7 1.815(5) .
P2 C13 1.826(5) .
P2 C1 1.826(4) .
O13 Ti2 1.847(2) 2_766
O2 C40 1.451(5) .
O4 C34 1.452(5) .
O5 C31 1.425(5) .
O9 C24 1.262(5) .
O8 C24 1.264(5) .
O10 Ti3 1.957(2) 2_766
O3 C37 1.411(6) .
O1 C43 1.373(6) .
C25 C30 1.357(6) .
C25 C26 1.373(6) .
N1 C23 1.340(5) .
N1 C19 1.342(6) .
C23 C22 1.377(5) .
C22 C21 1.397(6) .
C22 C24 1.490(5) .
C19 C20 1.364(7) .
C1 C6 1.379(7) .
C1 C2 1.390(6) .
C6 C5 1.376(7) .
C21 C20 1.378(6) .
C29 C28 1.342(8) .
C29 C30 1.395(7) .
C26 C27 1.384(7) .
C7 C12 1.374(7) .
C7 C8 1.389(7) .
C34 C35 1.437(8) .
C34 C36 1.486(7) .
C28 C27 1.345(8) .
C13 C14 1.336(8) .
C13 C18 1.404(7) .
C2 C3 1.369(7) .
C18 C17 1.397(8) .
C5 C4 1.390(9) .
C8 C9 1.419(8) .
C12 C11 1.393(8) .
C9 C10 1.323(10) .
C3 C4 1.356(9) .
C31 C33 1.423(9) .
C31 C32 1.439(8) .
C11 C10 1.366(10) .
C17 C16 1.373(10) .
C40 C41 1.396(10) .
C40 C42 1.520(9) .
C43 C44 1.394(15) .
C43 C45 1.486(9) .
C16 C15 1.329(11) .
C14 C15 1.414(9) .
C37 C38 1.395(11) .
C37 C39 1.462(11) .
