#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:08:40 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/33/4003336.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_4003336
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 Cl2 Cu N2 O24 P2 Ti6'
_chemical_formula_weight         1633.04
_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                96.651(6)
_cell_angle_beta                 94.063(9)
_cell_angle_gamma                110.713(7)
_cell_formula_units_Z            2
_cell_length_a                   12.751(10)
_cell_length_b                   14.762(12)
_cell_length_c                   21.641(16)
_cell_measurement_reflns_used    8398
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7200
_cell_measurement_theta_min      2.5945
_cell_volume                     3757(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.1150
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45379
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1678
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.630
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.0010(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         17187
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.328
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.1201
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2827
_refine_ls_wR_factor_ref         0.3004
_reflns_number_gt                8778
_reflns_number_total             17598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b00324_si_002.cif
_cod_data_source_block           PTC-23
_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               4003336
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 0.52839(12) 1.03745(9) 0.88496(6) 0.0407(3) Uani 1 1 d .
Ti2 Ti 0.61185(12) 1.22502(9) 0.98616(6) 0.0402(3) Uani 1 1 d .
Ti3 Ti 0.38101(11) 1.08975(9) 1.01803(6) 0.0388(3) Uani 1 1 d .
Ti4 Ti -0.37152(12) 0.53947(10) 0.60835(6) 0.0422(3) Uani 1 1 d .
Ti5 Ti -0.26163(12) 0.66759(9) 0.50879(6) 0.0406(3) Uani 1 1 d .
Ti6 Ti -0.50543(12) 0.66478(9) 0.50484(6) 0.0405(3) Uani 1 1 d .
Cu1 Cu 0.05188(10) 1.12724(8) 0.73227(5) 0.0607(3) Uani 1 1 d .
P1 P 0.71172(17) 1.10853(14) 1.08224(10) 0.0427(5) Uani 1 1 d .
P2 P -0.62903(18) 0.52790(14) 0.60327(9) 0.0410(5) Uani 1 1 d .
Cl1 Cl -0.0382(3) 1.2292(2) 0.74743(19) 0.1008(11) Uani 1 1 d .
Cl2 Cl 0.1353(2) 1.0419(2) 0.67877(14) 0.0813(8) Uani 1 1 d .
O1 O 0.5099(5) 1.2622(4) 0.9214(2) 0.0467(13) Uani 1 1 d .
O2 O 0.4343(4) 1.1236(4) 0.8540(2) 0.0450(12) Uani 1 1 d .
O3 O 0.7226(4) 1.0260(4) 1.0377(2) 0.0463(13) Uani 1 1 d .
O4 O 0.6163(4) 1.0711(4) 1.1213(2) 0.0450(12) Uani 1 1 d .
O5 O 0.7025(5) 1.1894(4) 1.0474(3) 0.0491(13) Uani 1 1 d .
O6 O 0.4946(4) 1.0910(3) 0.9666(2) 0.0378(11) Uani 1 1 d .
O7 O 0.5020(4) 1.2253(3) 1.0446(2) 0.0445(12) Uani 1 1 d .
O8 O 0.7030(5) 1.3485(4) 1.0003(3) 0.0533(14) Uani 1 1 d .
O9 O 0.6595(4) 1.1654(3) 0.9126(2) 0.0424(12) Uani 1 1 d .
O10 O 0.5502(5) 1.0236(4) 0.8048(2) 0.0545(14) Uani 1 1 d .
O11 O -0.2249(5) 0.7756(4) 0.5893(3) 0.0506(14) Uani 1 1 d .
O12 O -0.3100(5) 0.6850(4) 0.6605(3) 0.0584(15) Uani 1 1 d .
O13 O -0.6052(4) 0.6132(4) 0.5671(2) 0.0457(12) Uani 1 1 d .
O14 O -0.5205(4) 0.5245(4) 0.6336(3) 0.0486(13) Uani 1 1 d .
O15 O -0.7015(5) 0.4323(4) 0.5641(2) 0.0498(13) Uani 1 1 d .
O16 O -0.5404(6) 0.7701(4) 0.5091(3) 0.0632(17) Uani 1 1 d .
O17 O -0.4063(4) 0.6088(3) 0.5421(2) 0.0392(11) Uani 1 1 d .
O18 O -0.1294(5) 0.7355(4) 0.4889(3) 0.0572(15) Uani 1 1 d .
O19 O -0.2273(4) 0.5852(4) 0.5674(2) 0.0448(12) Uani 1 1 d .
O20 O -0.3173(5) 0.5086(4) 0.6776(3) 0.0587(15) Uani 1 1 d .
O21 O 0.2730(5) 1.1418(4) 1.0176(3) 0.0620(16) Uani 1 1 d .
O22 O 0.3908(4) 1.0345(4) 1.0856(2) 0.0438(12) Uani 1 1 d .
O23 O -0.5820(4) 0.5842(4) 0.4377(2) 0.0441(12) Uani 1 1 d .
O24 O -0.3568(4) 0.7298(4) 0.4720(3) 0.0466(13) Uani 1 1 d .
N1 N 0.2000(6) 1.2257(5) 0.7766(4) 0.0580(19) Uani 1 1 d .
N2 N -0.0905(6) 1.0118(5) 0.7306(4) 0.061(2) Uani 1 1 d .
C1 C 0.4433(7) 1.2086(6) 0.8761(4) 0.0463(18) Uani 1 1 d .
C2 C 0.3690(7) 1.2512(5) 0.8444(4) 0.0463(18) Uani 1 1 d .
C3 C 0.2752(7) 1.1925(6) 0.8041(4) 0.052(2) Uani 1 1 d .
H3 H 0.2625 1.1261 0.7952 0.062 Uiso 1 1 calc R
C4 C 0.2251(8) 1.3211(7) 0.7863(5) 0.076(3) Uani 1 1 d .
H4 H 0.1763 1.3463 0.7668 0.091 Uiso 1 1 calc R
C5 C 0.3182(10) 1.3841(7) 0.8230(7) 0.104(5) Uani 1 1 d .
H5 H 0.3328 1.4510 0.8278 0.125 Uiso 1 1 calc R
C6 C 0.3908(9) 1.3501(7) 0.8532(5) 0.081(3) Uani 1 1 d .
H6 H 0.4541 1.3932 0.8793 0.097 Uiso 1 1 calc R
C7 C 0.8402(7) 1.1627(6) 1.1345(4) 0.0486(19) Uani 1 1 d .
C8 C 0.9271(7) 1.2458(7) 1.1224(5) 0.065(2) Uani 1 1 d .
H8 H 0.9189 1.2742 1.0871 0.078 Uiso 1 1 calc R
C9 C 1.0228(9) 1.2841(8) 1.1624(6) 0.079(3) Uani 1 1 d .
H9 H 1.0808 1.3389 1.1540 0.095 Uiso 1 1 calc R
C10 C 1.0372(9) 1.2456(9) 1.2141(6) 0.089(4) Uani 1 1 d .
H10 H 1.1042 1.2738 1.2412 0.107 Uiso 1 1 calc R
C11 C 0.9550(11) 1.1667(9) 1.2265(6) 0.096(4) Uani 1 1 d .
H11 H 0.9653 1.1400 1.2623 0.115 Uiso 1 1 calc R
C12 C 0.8565(9) 1.1248(7) 1.1879(5) 0.073(3) Uani 1 1 d .
H12 H 0.7998 1.0703 1.1976 0.087 Uiso 1 1 calc R
C13 C 0.1579(9) 1.1163(10) 1.0036(6) 0.088(4) Uani 1 1 d .
H13 H 0.1242 1.0460 1.0057 0.105 Uiso 1 1 calc R
C14 C 0.1296(17) 1.127(2) 0.9413(11) 0.30(2) Uani 1 1 d .
H14A H 0.1685 1.1937 0.9353 0.447 Uiso 1 1 calc R
H14B H 0.0496 1.1111 0.9334 0.447 Uiso 1 1 calc R
H14C H 0.1516 1.0840 0.9129 0.447 Uiso 1 1 calc R
C15 C 0.1100(15) 1.161(2) 1.0453(10) 0.245(15) Uani 1 1 d .
H15A H 0.1482 1.2305 1.0498 0.294 Uiso 1 1 calc R
H15B H 0.1163 1.1393 1.0852 0.294 Uiso 1 1 calc R
H15C H 0.0318 1.1440 1.0304 0.294 Uiso 1 1 calc R
C16 C 0.5100(9) 1.3042(6) 1.0921(5) 0.065(3) Uani 1 1 d .
H16 H 0.5904 1.3429 1.1046 0.078 Uiso 1 1 calc R
C17 C 0.4581(10) 1.3690(7) 1.0650(6) 0.087(4) Uani 1 1 d .
H17A H 0.4964 1.3937 1.0304 0.130 Uiso 1 1 calc R
H17B H 0.4646 1.4228 1.0965 0.130 Uiso 1 1 calc R
H17C H 0.3798 1.3323 1.0507 0.130 Uiso 1 1 calc R
C18 C 0.4614(13) 1.2680(9) 1.1477(5) 0.108(5) Uani 1 1 d .
H18A H 0.3814 1.2341 1.1376 0.162 Uiso 1 1 calc R
H18B H 0.4760 1.3221 1.1805 0.162 Uiso 1 1 calc R
H18C H 0.4950 1.2238 1.1615 0.162 Uiso 1 1 calc R
C19 C 0.7710(14) 1.4504(7) 1.0168(8) 0.140(7) Uani 1 1 d .
H19 H 0.7174 1.4653 1.0426 0.168 Uiso 1 1 calc R
C20 C 0.7578(18) 1.5079(8) 0.9706(9) 0.193(10) Uani 1 1 d .
H20A H 0.8308 1.5483 0.9615 0.290 Uiso 1 1 calc R
H20B H 0.7182 1.5487 0.9861 0.290 Uiso 1 1 calc R
H20C H 0.7154 1.4656 0.9332 0.290 Uiso 1 1 calc R
C21 C 0.8534(14) 1.4704(11) 1.0659(9) 0.166(8) Uani 1 1 d .
H21A H 0.8253 1.4277 1.0961 0.249 Uiso 1 1 calc R
H21B H 0.8746 1.5373 1.0852 0.249 Uiso 1 1 calc R
H21C H 0.9181 1.4603 1.0509 0.249 Uiso 1 1 calc R
C22 C 0.7600(7) 1.1967(6) 0.8819(4) 0.057(2) Uani 1 1 d .
H22 H 0.7536 1.1430 0.8488 0.068 Uiso 1 1 calc R
C23 C 0.7645(11) 1.2814(8) 0.8512(6) 0.099(4) Uani 1 1 d .
H23A H 0.7031 1.2619 0.8181 0.148 Uiso 1 1 calc R
H23B H 0.8349 1.3059 0.8340 0.148 Uiso 1 1 calc R
H23C H 0.7585 1.3319 0.8813 0.148 Uiso 1 1 calc R
C24 C 0.8596(8) 1.2102(9) 0.9275(5) 0.084(3) Uani 1 1 d .
H24A H 0.8556 1.2471 0.9662 0.125 Uiso 1 1 calc R
H24B H 0.9277 1.2449 0.9107 0.125 Uiso 1 1 calc R
H24C H 0.8596 1.1473 0.9349 0.125 Uiso 1 1 calc R
C25 C 0.5238(13) 1.0360(13) 0.7435(5) 0.116(5) Uani 1 1 d .
H25 H 0.5079 1.0963 0.7507 0.139 Uiso 1 1 calc R
C26 C 0.4156(16) 0.967(2) 0.7180(8) 0.251(15) Uani 1 1 d .
H26A H 0.3887 0.9887 0.6819 0.376 Uiso 1 1 calc R
H26B H 0.3642 0.9623 0.7489 0.376 Uiso 1 1 calc R
H26C H 0.4206 0.9044 0.7059 0.376 Uiso 1 1 calc R
C27 C 0.6052(17) 1.062(2) 0.7086(8) 0.224(13) Uani 1 1 d .
H27A H 0.6731 1.0609 0.7305 0.336 Uiso 1 1 calc R
H27B H 0.6173 1.1263 0.6994 0.336 Uiso 1 1 calc R
H27C H 0.5853 1.0164 0.6702 0.336 Uiso 1 1 calc R
C28 C -0.2539(8) 0.7657(6) 0.6413(4) 0.053(2) Uani 1 1 d .
C29 C -0.2205(7) 0.8527(6) 0.6914(4) 0.053(2) Uani 1 1 d .
C30 C -0.2713(9) 0.8502(7) 0.7456(5) 0.077(3) Uani 1 1 d .
H30 H -0.3307 0.7945 0.7515 0.092 Uiso 1 1 calc R
C31 C -0.2325(9) 0.9316(7) 0.7904(5) 0.074(3) Uani 1 1 d .
H31 H -0.2686 0.9337 0.8261 0.089 Uiso 1 1 calc R
C32 C -0.1434(9) 1.0068(7) 0.7824(5) 0.066(3) Uani 1 1 d .
H32 H -0.1154 1.0598 0.8146 0.080 Uiso 1 1 calc R
C33 C -0.1297(7) 0.9353(6) 0.6868(4) 0.053(2) Uani 1 1 d .
H33 H -0.0943 0.9370 0.6506 0.063 Uiso 1 1 calc R
C34 C -0.7088(7) 0.5486(6) 0.6641(4) 0.0480(19) Uani 1 1 d .
C35 C -0.8111(10) 0.4808(8) 0.6697(5) 0.076(3) Uani 1 1 d .
H35 H -0.8397 0.4218 0.6424 0.091 Uiso 1 1 calc R
C36 C -0.8735(11) 0.5007(11) 0.7172(7) 0.096(4) Uani 1 1 d .
H36 H -0.9409 0.4524 0.7229 0.115 Uiso 1 1 calc R
C37 C -0.8380(14) 0.5876(12) 0.7542(6) 0.101(5) Uani 1 1 d .
H37 H -0.8808 0.6004 0.7847 0.121 Uiso 1 1 calc R
C38 C -0.7412(15) 0.6546(13) 0.7464(7) 0.130(6) Uani 1 1 d .
H38 H -0.7152 0.7151 0.7721 0.156 Uiso 1 1 calc R
C39 C -0.6778(11) 0.6365(9) 0.7008(6) 0.103(4) Uani 1 1 d .
H39 H -0.6116 0.6864 0.6952 0.123 Uiso 1 1 calc R
C40 C -0.6072(14) 0.8253(14) 0.5205(9) 0.141(7) Uani 1 1 d U
H40 H -0.5516 0.8887 0.5406 0.169 Uiso 1 1 calc R
C41 C -0.6830(16) 0.8030(13) 0.5636(9) 0.160(8) Uani 1 1 d U
H41A H -0.7455 0.7438 0.5470 0.240 Uiso 1 1 calc R
H41B H -0.7100 0.8556 0.5725 0.240 Uiso 1 1 calc R
H41C H -0.6466 0.7940 0.6015 0.240 Uiso 1 1 calc R
C42 C -0.6453(18) 0.8481(17) 0.4625(9) 0.204(12) Uani 1 1 d .
H42A H -0.6866 0.7885 0.4345 0.305 Uiso 1 1 calc R
H42B H -0.5813 0.8865 0.4438 0.305 Uiso 1 1 calc R
H42C H -0.6933 0.8846 0.4702 0.305 Uiso 1 1 calc R
C43 C -0.3290(10) 0.7961(7) 0.4241(5) 0.070(3) Uani 1 1 d .
H43 H -0.2548 0.7972 0.4141 0.084 Uiso 1 1 calc R
C44 C -0.3986(14) 0.7568(10) 0.3672(6) 0.146(7) Uani 1 1 d .
H44A H -0.3713 0.7128 0.3431 0.219 Uiso 1 1 calc R
H44B H -0.3978 0.8088 0.3442 0.219 Uiso 1 1 calc R
H44C H -0.4744 0.7218 0.3752 0.219 Uiso 1 1 calc R
C45 C -0.3064(11) 0.8967(7) 0.4536(6) 0.099(4) Uani 1 1 d .
H45A H -0.2844 0.9403 0.4232 0.149 Uiso 1 1 calc R
H45B H -0.2466 0.9152 0.4876 0.149 Uiso 1 1 calc R
H45C H -0.3734 0.9006 0.4695 0.149 Uiso 1 1 calc R
C46 C -0.0186(12) 0.8001(14) 0.4830(8) 0.155(8) Uani 1 1 d .
C47 C 0.0074(15) 0.8019(18) 0.4258(9) 0.229(13) Uani 1 1 d .
H47A H -0.0494 0.8138 0.4000 0.343 Uiso 1 1 calc R
H47B H 0.0116 0.7401 0.4096 0.343 Uiso 1 1 calc R
H47C H 0.0792 0.8532 0.4258 0.343 Uiso 1 1 calc R
C48 C 0.0302(16) 0.8700(14) 0.5323(11) 0.234(14) Uani 1 1 d .
H48A H 0.0110 0.8434 0.5702 0.351 Uiso 1 1 calc R
H48B H 0.0040 0.9231 0.5297 0.351 Uiso 1 1 calc R
H48C H 0.1107 0.8936 0.5323 0.351 Uiso 1 1 calc R
C49 C -0.1288(9) 0.5602(9) 0.5750(6) 0.086(4) Uani 1 1 d .
C50 C -0.1420(16) 0.4725(16) 0.5499(14) 0.279(19) Uani 1 1 d .
H50B H -0.1075 0.4446 0.5794 0.419 Uiso 1 1 d R
H50C H -0.1059 0.4749 0.5123 0.419 Uiso 1 1 d R
C51 C -0.0445(11) 0.6310(11) 0.6226(7) 0.125(5) Uani 1 1 d .
H51A H 0.0103 0.6042 0.6359 0.187 Uiso 1 1 calc R
H51B H -0.0805 0.6458 0.6579 0.187 Uiso 1 1 calc R
H51C H -0.0077 0.6899 0.6056 0.187 Uiso 1 1 calc R
C52 C -0.2955(16) 0.4973(17) 0.7351(8) 0.173(9) Uani 1 1 d .
H52 H -0.2515 0.5657 0.7526 0.208 Uiso 1 1 calc R
C53 C -0.373(2) 0.480(3) 0.7714(10) 0.32(2) Uani 1 1 d .
H53A H -0.4212 0.5156 0.7620 0.381 Uiso 1 1 calc R
H53B H -0.3394 0.5011 0.8142 0.381 Uiso 1 1 calc R
H53C H -0.4172 0.4113 0.7653 0.381 Uiso 1 1 calc R
C54 C -0.208(2) 0.456(3) 0.7458(12) 0.34(2) Uani 1 1 d .
H54B H -0.2214 0.4208 0.7809 0.411 Uiso 1 1 d R
H54C H -0.1377 0.5106 0.7552 0.411 Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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 98.9(2) . 2_677
O10 Ti1 O4 97.9(3) . 2_677
O22 Ti1 O4 93.1(2) 2_677 2_677
O10 Ti1 O6 161.1(2) . .
O22 Ti1 O6 98.7(2) 2_677 .
O4 Ti1 O6 88.1(2) 2_677 .
O10 Ti1 O9 97.0(3) . .
O22 Ti1 O9 92.3(2) 2_677 .
O4 Ti1 O9 163.2(2) 2_677 .
O6 Ti1 O9 75.3(2) . .
O10 Ti1 O2 83.1(2) . .
O22 Ti1 O2 178.0(2) 2_677 .
O4 Ti1 O2 87.1(2) 2_677 .
O6 Ti1 O2 79.3(2) . .
O9 Ti1 O2 86.9(2) . .
O10 Ti1 Ti2 130.0(2) . .
O22 Ti1 Ti2 101.97(17) 2_677 .
O4 Ti1 Ti2 125.46(16) 2_677 .
O6 Ti1 Ti2 38.15(14) . .
O9 Ti1 Ti2 37.73(15) . .
O2 Ti1 Ti2 76.29(15) . .
O10 Ti1 Ti3 118.90(19) . 2_677
O22 Ti1 Ti3 21.03(16) 2_677 2_677
O4 Ti1 Ti3 84.17(16) 2_677 2_677
O6 Ti1 Ti3 79.44(15) . 2_677
O9 Ti1 Ti3 95.47(15) . 2_677
O2 Ti1 Ti3 157.26(16) . 2_677
Ti2 Ti1 Ti3 91.80(7) . 2_677
O8 Ti2 O5 92.3(3) . .
O8 Ti2 O7 101.3(3) . .
O5 Ti2 O7 91.6(2) . .
O8 Ti2 O9 105.6(3) . .
O5 Ti2 O9 95.4(2) . .
O7 Ti2 O9 151.8(2) . .
O8 Ti2 O6 173.2(2) . .
O5 Ti2 O6 93.9(2) . .
O7 Ti2 O6 75.8(2) . .
O9 Ti2 O6 76.6(2) . .
O8 Ti2 O1 88.5(2) . .
O5 Ti2 O1 178.4(2) . .
O7 Ti2 O1 86.9(2) . .
O9 Ti2 O1 85.7(2) . .
O6 Ti2 O1 85.2(2) . .
O8 Ti2 Ti3 140.5(2) . .
O5 Ti2 Ti3 95.77(18) . .
O7 Ti2 Ti3 40.04(15) . .
O9 Ti2 Ti3 111.95(17) . .
O6 Ti2 Ti3 35.84(14) . .
O1 Ti2 Ti3 82.72(17) . .
O8 Ti2 Ti1 142.6(2) . .
O5 Ti2 Ti1 101.14(17) . .
O7 Ti2 Ti1 112.88(16) . .
O9 Ti2 Ti1 38.98(16) . .
O6 Ti2 Ti1 38.17(15) . .
O1 Ti2 Ti1 79.01(15) . .
Ti3 Ti2 Ti1 73.01(6) . .
O22 Ti3 O21 112.7(3) . .
O22 Ti3 O6 112.8(2) . .
O21 Ti3 O6 134.2(3) . .
O22 Ti3 O3 98.6(3) . 2_677
O21 Ti3 O3 89.5(3) . 2_677
O6 Ti3 O3 88.7(2) . 2_677
O22 Ti3 O7 101.1(2) . .
O21 Ti3 O7 90.5(3) . .
O6 Ti3 O7 76.2(2) . .
O3 Ti3 O7 158.7(2) 2_677 .
O22 Ti3 Ti2 113.78(19) . .
O21 Ti3 Ti2 114.9(2) . .
O6 Ti3 Ti2 38.13(15) . .
O3 Ti3 Ti2 124.55(17) 2_677 .
O7 Ti3 Ti2 38.13(15) . .
O22 Ti3 Ti1 22.07(16) . 2_677
O21 Ti3 Ti1 134.7(2) . 2_677
O6 Ti3 Ti1 91.03(15) . 2_677
O3 Ti3 Ti1 95.05(17) 2_677 2_677
O7 Ti3 Ti1 100.07(16) . 2_677
Ti2 Ti3 Ti1 99.24(7) . 2_677
O20 Ti4 O23 96.0(3) . 2_466
O20 Ti4 O14 96.6(3) . .
O23 Ti4 O14 94.9(2) 2_466 .
O20 Ti4 O17 164.9(3) . .
O23 Ti4 O17 98.3(2) 2_466 .
O14 Ti4 O17 86.9(2) . .
O20 Ti4 O19 98.8(3) . .
O23 Ti4 O19 92.0(2) 2_466 .
O14 Ti4 O19 162.4(2) . .
O17 Ti4 O19 76.0(2) . .
O20 Ti4 O12 83.9(3) . .
O23 Ti4 O12 177.4(3) 2_466 .
O14 Ti4 O12 87.7(2) . .
O17 Ti4 O12 81.5(2) . .
O19 Ti4 O12 85.5(2) . .
O20 Ti4 Ti5 134.0(2) . .
O23 Ti4 Ti5 100.68(18) 2_466 .
O14 Ti4 Ti5 123.89(17) . .
O17 Ti4 Ti5 37.81(15) . .
O19 Ti4 Ti5 38.61(14) . .
O12 Ti4 Ti5 77.60(17) . .
O18 Ti5 O15 94.5(3) . 2_466
O18 Ti5 O24 102.0(3) . .
O15 Ti5 O24 92.1(2) 2_466 .
O18 Ti5 O17 170.7(2) . .
O15 Ti5 O17 94.7(2) 2_466 .
O24 Ti5 O17 76.4(2) . .
O18 Ti5 O19 103.4(3) . .
O15 Ti5 O19 94.5(2) 2_466 .
O24 Ti5 O19 153.1(2) . .
O17 Ti5 O19 77.0(2) . .
O18 Ti5 O11 86.8(3) . .
O15 Ti5 O11 178.7(2) 2_466 .
O24 Ti5 O11 87.5(2) . .
O17 Ti5 O11 84.0(2) . .
O19 Ti5 O11 85.3(2) . .
O18 Ti5 Ti6 141.2(2) . .
O15 Ti5 Ti6 93.27(17) 2_466 .
O24 Ti5 Ti6 39.67(15) . .
O17 Ti5 Ti6 36.80(14) . .
O19 Ti5 Ti6 113.81(16) . .
O11 Ti5 Ti6 85.65(17) . .
O18 Ti5 Ti4 140.8(2) . .
O15 Ti5 Ti4 100.12(18) 2_466 .
O24 Ti5 Ti4 113.46(17) . .
O17 Ti5 Ti4 37.76(14) . .
O19 Ti5 Ti4 39.67(16) . .
O11 Ti5 Ti4 78.89(17) . .
Ti6 Ti5 Ti4 74.25(5) . .
O23 Ti6 O16 108.3(3) . .
O23 Ti6 O17 107.7(2) . .
O16 Ti6 O17 143.7(3) . .
O23 Ti6 O13 99.9(2) . .
O16 Ti6 O13 91.6(3) . .
O17 Ti6 O13 86.5(2) . .
O23 Ti6 O24 100.1(2) . .
O16 Ti6 O24 93.7(3) . .
O17 Ti6 O24 75.8(2) . .
O13 Ti6 O24 156.5(2) . .
O23 Ti6 Ti5 106.57(18) . .
O16 Ti6 Ti5 124.2(2) . .
O17 Ti6 Ti5 37.96(15) . .
O13 Ti6 Ti5 123.23(16) . .
O24 Ti6 Ti5 37.87(15) . .
N2 Cu1 N1 151.5(3) . .
N2 Cu1 Cl2 93.8(2) . .
N1 Cu1 Cl2 92.8(2) . .
N2 Cu1 Cl1 91.4(2) . .
N1 Cu1 Cl1 93.5(2) . .
Cl2 Cu1 Cl1 156.44(15) . .
O4 P1 O5 112.8(3) . .
O4 P1 O3 111.6(3) . .
O5 P1 O3 111.0(3) . .
O4 P1 C7 107.7(4) . .
O5 P1 C7 105.8(4) . .
O3 P1 C7 107.6(3) . .
O15 P2 O14 112.3(3) . .
O15 P2 O13 112.5(3) . .
O14 P2 O13 110.7(3) . .
O15 P2 C34 106.2(4) . .
O14 P2 C34 107.8(4) . .
O13 P2 C34 106.9(3) . .
C1 O1 Ti2 128.2(5) . .
C1 O2 Ti1 128.6(5) . .
P1 O3 Ti3 136.1(3) . 2_677
P1 O4 Ti1 138.6(3) . 2_677
P1 O5 Ti2 145.8(4) . .
Ti3 O6 Ti2 106.0(2) . .
Ti3 O6 Ti1 145.6(3) . .
Ti2 O6 Ti1 103.7(2) . .
C16 O7 Ti2 126.4(5) . .
C16 O7 Ti3 131.7(5) . .
Ti2 O7 Ti3 101.8(2) . .
C19 O8 Ti2 174.4(10) . .
C22 O9 Ti2 132.8(5) . .
C22 O9 Ti1 123.9(5) . .
Ti2 O9 Ti1 103.3(2) . .
C25 O10 Ti1 148.8(8) . .
C28 O11 Ti5 128.7(5) . .
C28 O12 Ti4 127.7(5) . .
P2 O13 Ti6 135.9(3) . .
P2 O14 Ti4 136.1(4) . .
P2 O15 Ti5 153.5(4) . 2_466
C40 O16 Ti6 156.0(9) . .
Ti6 O17 Ti4 148.9(3) . .
Ti6 O17 Ti5 105.2(2) . .
Ti4 O17 Ti5 104.4(2) . .
C46 O18 Ti5 170.3(9) . .
C49 O19 Ti5 128.4(7) . .
C49 O19 Ti4 129.8(6) . .
Ti5 O19 Ti4 101.7(2) . .
C52 O20 Ti4 164.2(11) . .
C13 O21 Ti3 141.5(7) . .
Ti3 O22 Ti1 136.9(3) . 2_677
Ti6 O23 Ti4 148.3(3) . 2_466
C43 O24 Ti5 126.9(6) . .
C43 O24 Ti6 130.0(6) . .
Ti5 O24 Ti6 102.5(2) . .
C4 N1 C3 116.4(7) . .
C4 N1 Cu1 124.5(6) . .
C3 N1 Cu1 118.7(5) . .
C33 N2 C32 116.8(8) . .
C33 N2 Cu1 125.7(7) . .
C32 N2 Cu1 117.0(6) . .
O1 C1 O2 126.8(7) . .
O1 C1 C2 116.0(7) . .
O2 C1 C2 117.3(7) . .
C6 C2 C3 117.1(7) . .
C6 C2 C1 122.1(8) . .
C3 C2 C1 120.8(7) . .
N1 C3 C2 123.9(7) . .
N1 C4 C5 123.1(9) . .
C4 C5 C6 120.3(9) . .
C5 C6 C2 118.9(9) . .
C12 C7 C8 117.8(8) . .
C12 C7 P1 121.4(7) . .
C8 C7 P1 120.8(6) . .
C9 C8 C7 119.2(10) . .
C8 C9 C10 122.0(11) . .
C11 C10 C9 119.6(10) . .
C10 C11 C12 121.1(11) . .
C11 C12 C7 120.3(10) . .
C15 C13 O21 114.5(13) . .
C15 C13 C14 112.1(16) . .
O21 C13 C14 111.4(12) . .
O7 C16 C18 111.4(7) . .
O7 C16 C17 109.2(8) . .
C18 C16 C17 113.3(10) . .
C21 C19 C20 130.7(14) . .
C21 C19 O8 114.0(11) . .
C20 C19 O8 113.4(11) . .
O9 C22 C23 109.6(8) . .
O9 C22 C24 109.0(8) . .
C23 C22 C24 116.3(10) . .
C27 C25 O10 118.1(14) . .
C27 C25 C26 120.7(16) . .
O10 C25 C26 110.5(13) . .
O11 C28 O12 127.0(8) . .
O11 C28 C29 120.1(8) . .
O12 C28 C29 112.9(8) . .
C33 C29 C30 117.9(8) . .
C33 C29 C28 119.7(8) . .
C30 C29 C28 122.1(8) . .
C31 C30 C29 118.4(9) . .
C32 C31 C30 119.3(10) . .
C31 C32 N2 124.0(9) . .
N2 C33 C29 123.4(9) . .
C39 C34 C35 117.2(9) . .
C39 C34 P2 121.5(8) . .
C35 C34 P2 120.7(7) . .
C34 C35 C36 119.3(11) . .
C37 C36 C35 121.5(12) . .
C38 C37 C36 118.6(12) . .
C37 C38 C39 121.0(14) . .
C34 C39 C38 122.1(13) . .
C41 C40 O16 120.2(15) . .
C41 C40 C42 117.0(17) . .
O16 C40 C42 109.5(16) . .
C44 C43 C45 121.1(11) . .
C44 C43 O24 113.0(9) . .
C45 C43 O24 109.3(8) . .
C47 C46 C48 126.6(16) . .
C47 C46 O18 115.3(15) . .
C48 C46 O18 114.8(15) . .
C50 C49 O19 115.0(11) . .
C50 C49 C51 132.5(13) . .
O19 C49 C51 110.5(10) . .
C53 C52 O20 120.1(18) . .
C53 C52 C54 117.6(18) . .
O20 C52 C54 115.3(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O10 1.777(6) .
Ti1 O22 1.854(5) 2_677
Ti1 O4 1.952(6) 2_677
Ti1 O6 1.989(5) .
Ti1 O9 2.021(5) .
Ti1 O2 2.161(5) .
Ti1 Ti2 3.127(2) .
Ti1 Ti3 3.372(2) 2_677
Ti2 O8 1.758(5) .
Ti2 O5 1.935(5) .
Ti2 O7 1.952(6) .
Ti2 O9 1.966(5) .
Ti2 O6 1.988(5) .
Ti2 O1 2.092(5) .
Ti2 Ti3 3.094(3) .
Ti3 O22 1.771(5) .
Ti3 O21 1.799(6) .
Ti3 O6 1.885(5) .
Ti3 O3 1.954(5) 2_677
Ti3 O7 2.034(5) .
Ti3 Ti1 3.372(2) 2_677
Ti4 O20 1.780(6) .
Ti4 O23 1.845(5) 2_466
Ti4 O14 1.958(6) .
Ti4 O17 1.967(5) .
Ti4 O19 2.029(6) .
Ti4 O12 2.150(6) .
Ti4 Ti5 3.111(2) .
Ti5 O18 1.744(6) .
Ti5 O15 1.936(5) 2_466
Ti5 O24 1.942(5) .
Ti5 O17 1.970(5) .
Ti5 O19 1.983(5) .
Ti5 O11 2.124(5) .
Ti5 Ti6 3.089(3) .
Ti6 O23 1.749(5) .
Ti6 O16 1.758(6) .
Ti6 O17 1.918(5) .
Ti6 O13 1.951(5) .
Ti6 O24 2.020(5) .
Cu1 N2 1.998(8) .
Cu1 N1 2.019(7) .
Cu1 Cl2 2.200(3) .
Cu1 Cl1 2.203(3) .
P1 O4 1.510(6) .
P1 O5 1.517(5) .
P1 O3 1.517(5) .
P1 C7 1.789(8) .
P2 O15 1.501(6) .
P2 O14 1.509(6) .
P2 O13 1.511(5) .
P2 C34 1.783(8) .
O1 C1 1.240(9) .
O2 C1 1.252(9) .
O3 Ti3 1.954(5) 2_677
O4 Ti1 1.952(6) 2_677
O7 C16 1.432(9) .
O8 C19 1.431(11) .
O9 C22 1.440(10) .
O10 C25 1.394(12) .
O11 C28 1.217(10) .
O12 C28 1.288(10) .
O15 Ti5 1.936(5) 2_466
O16 C40 1.386(14) .
O18 C46 1.422(13) .
O19 C49 1.433(10) .
O20 C52 1.298(14) .
O21 C13 1.381(12) .
O22 Ti1 1.854(5) 2_677
O23 Ti4 1.845(5) 2_466
O24 C43 1.483(10) .
N1 C4 1.317(11) .
N1 C3 1.352(10) .
N2 C33 1.308(10) .
N2 C32 1.345(11) .
C1 C2 1.481(10) .
C2 C6 1.374(11) .
C2 C3 1.374(11) .
C4 C5 1.349(13) .
C5 C6 1.361(13) .
C7 C12 1.374(12) .
C7 C8 1.399(12) .
C8 C9 1.344(13) .
C9 C10 1.343(15) .
C10 C11 1.332(16) .
C11 C12 1.357(14) .
C13 C15 1.358(18) .
C13 C14 1.41(2) .
C16 C18 1.462(14) .
C16 C17 1.490(14) .
C19 C21 1.368(17) .
C19 C20 1.422(18) .
C22 C23 1.470(13) .
C22 C24 1.491(13) .
C25 C27 1.30(2) .
C25 C26 1.42(2) .
C28 C29 1.494(11) .
C29 C33 1.372(11) .
C29 C30 1.377(12) .
C30 C31 1.367(13) .
C31 C32 1.316(13) .
C34 C39 1.350(13) .
C34 C35 1.359(13) .
C35 C36 1.410(15) .
C36 C37 1.339(18) .
C37 C38 1.317(19) .
C38 C39 1.381(16) .
C40 C41 1.37(2) .
C40 C42 1.43(2) .
C43 C44 1.399(15) .
C43 C45 1.467(14) .
C46 C47 1.30(2) .
C46 C48 1.34(2) .
C49 C50 1.293(18) .
C49 C51 1.452(16) .
C52 C53 1.28(2) .
C52 C54 1.47(3) .
