#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:24:10 +0300 (Fri, 05 May 2023) $
#$Revision: 283322 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712173.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_7712173
loop_
_publ_author_name
'Liu, Xiao-Xue'
'Wang, Zi-Rui'
'Chen, Guang-Hui'
'Li, Qiao-Hong'
'Tao, Jun'
'Zhang, Lei'
_publ_section_title
;
 Cu₄Ti₄-oxo clusters functionalized by in
 situ - generated 2,2'-biphenolate ligands from the oxidative coupling
 of phenols.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1857
_journal_page_last               1860
_journal_paper_doi               10.1039/d2dt03756d
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety
'C8 H12 Cu1 N4, C72 H51 O16 Ti4, 0.333(C6 H9 N3)'
_chemical_formula_sum            'C82 H66 Cu N5 O16 Ti4'
_chemical_formula_weight         1632.53
_space_group_crystal_system      trigonal
_space_group_IT_number           158
_space_group_name_Hall           'P 3 -2"c'
_space_group_name_H-M_alt        'P 3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-12-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-22 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.05240(10)
_cell_length_b                   13.05240(10)
_cell_length_c                   24.5902(2)
_cell_measurement_reflns_used    69483
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.6650
_cell_measurement_theta_min      3.1240
_cell_volume                     3628.05(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  76.00   0.50    0.23    --   73.53  77.00  30.00   52
  2  ω     50.00  76.00   0.50    0.23    --   73.53  77.00  90.00   52
  3  ω     50.00 147.00   0.50    0.23    --   73.53  77.00 150.00  194
  4  ω    115.00 141.00   0.50    0.23    --   73.53  77.00  30.00   52
  5  ω    113.00 139.00   0.50    0.23    --   73.53  77.00  60.00   52
  6  ω    114.00 147.00   0.50    0.23    --   73.53  77.00 -60.00   66
  7  ω     50.00  94.00   0.50    0.23    --   73.53  77.00 -60.00   88
  8  ω     50.00  83.00   0.50    0.23    --   73.53  77.00 -90.00   66
  9  ω     50.00  75.00   0.50    0.23    --   73.53  77.00-120.00   50
 10  ω     50.00  75.00   0.50    0.23    --   73.53  77.00-150.00   50
 11  ω     50.00  83.00   0.50    0.23    --   73.53  77.00-180.00   66
 12  ω     51.00 114.00   0.50    0.23    --   73.53  75.00 -27.89  126
 13  ω     51.00  77.00   0.50    0.23    --   73.53  74.00 -75.44   52
 14  ω     50.00  75.00   0.50    0.23    --   73.53  77.00   0.00   50
 15  ω     51.00  77.00   0.50    0.23    --   73.53  73.00 -63.19   52
 16  ω     51.00  76.00   0.50    0.23    --   73.53  75.00  15.40   50
 17  ω     51.00  80.00   0.50    0.23    --   73.53  73.00  49.84   58
 18  ω     50.00  82.00   0.50    0.23    --   73.53  77.00  60.00   64
 19  ω     50.00  75.00   0.50    0.23    --   73.53  77.00 120.00   50
 20  ω     51.00  78.00   0.50    0.23    --   73.53  73.00 113.43   54
 21  ω     52.00  78.00   0.50    0.23    --   73.53  71.00 172.38   52
 22  ω     52.00 103.00   0.50    0.23    --   73.53  72.00 126.57  102
 23  ω    106.00 140.00   0.50    0.23    --   73.53  71.00 172.38   68
 24  ω    100.00 147.00   0.50    0.23    --   73.53  73.00 -63.19   94
 25  ω    122.00 147.00   0.50    0.23    --   73.53  73.00-116.88   50
 26  ω    105.00 146.00   0.50    0.23    --   73.53  57.00-120.00   82
 27  ω     59.00 103.00   0.50    0.23    --   73.53  48.00 -86.64   88
 28  ω     57.00  82.00   0.50    0.23    --   73.53  57.00-120.00   50
 29  ω     51.00  79.00   0.50    0.23    --   73.53  73.00-116.88   56
 30  ω     59.00 147.00   0.50    0.23    --   73.53  41.00 -29.00  176
 31  ω     59.00 140.00   0.50    0.23    --   73.53  38.00 150.00  162
 32  ω     41.00  66.00   0.50    0.05    --   -0.62  38.00  60.00   50
 33  ω    -14.00  40.00   0.50    0.05    --   -0.62  38.00  60.00  108
 34  ω    -12.00  32.00   0.50    0.05    --   -0.62  41.00 -29.00   88
 35  ω     38.00  68.00   0.50    0.05    --   -0.62  41.00 -29.00   60
 36  ω     47.00  73.00   0.50    0.05    --   -0.62  38.00-120.00   52
 37  ω    -15.00  31.00   0.50    0.05    --   -0.62  38.00-120.00   92
 38  ω    -91.00  -9.00   0.50    0.23    --  -74.78  57.00 -30.00  164
 39  ω    -90.00  -2.00   0.50    0.23    --  -74.78  57.00 -90.00  176
 40  ω    -72.00  -3.00   0.50    0.23    --  -74.78  41.00 -29.00  138
 41  ω   -148.00 -51.00   0.50    0.23    --  -74.78 -77.00  60.00  194
 42  ω   -147.00 -51.00   0.50    0.23    --  -74.78 -77.00 -90.00  192
 43  ω    -77.00 -51.00   0.50    0.23    --  -74.78 -78.00-127.32   52
 44  ω    -76.00 -51.00   0.50    0.23    --  -74.78 -77.00-180.00   50
 45  ω   -119.00 -94.00   0.50    0.23    --  -74.78 -77.00-180.00   50
 46  ω    -77.00 -52.00   0.50    0.23    --  -74.78 -74.00  -3.18   50
 47  ω    -78.00 -53.00   0.50    0.23    --  -74.78 -73.00 -23.50   50
 48  ω   -143.00-118.00   0.50    0.23    --  -74.78 -73.00 -23.50   50
 49  ω   -147.00 -54.00   0.50    0.23    --  -74.78 -69.00  32.65  186
 50  ω    -77.00 -51.00   0.50    0.23    --  -74.78 -76.00  79.15   52
 51  ω    -77.00 -52.00   0.50    0.23    --  -74.78 -74.00 139.88   50
 52  ω    -82.00 -57.00   0.50    0.23    --  -74.78 -62.00 141.35   50
 53  ω   -124.00 -64.00   0.50    0.23    --  -74.78 -41.00 177.00  120
 54  ω   -148.00-123.00   0.50    0.23    --  -74.78 -62.00 141.35   50
 55  ω   -123.00 -80.00   0.50    0.23    --  -74.78 -76.00  79.15   86
 56  ω    -64.00 -31.00   0.50    0.05    --   -0.62 -41.00 177.00   66
 57  ω    -73.00  15.00   0.50    0.05    --   -0.62 -77.00 120.00  176
 58  ω    -67.00   6.00   0.50    0.05    --   -0.62 -57.00  30.00  146
 59  ω    -24.00  12.00   0.50    0.05    --   -0.62 -41.00 177.00   72
 60  ω   -108.00 -23.00   0.50    0.23    --  -74.78 125.00 -60.00  170
 61  ω    -90.00 -34.00   0.50    0.23    --  -74.78 125.00 -30.00  112
 62  ω    -62.00  22.00   0.50    0.05    --   -0.62 -77.00 -60.00  168
 63  ω     14.00  39.00   0.50    0.05    --   -0.62-112.00-101.97   50
 64  ω     20.00 108.00   0.50    0.23    --   73.53-125.00  90.00  176
 65  ω     82.00 108.00   0.50    0.23    --   73.53-125.00-120.00   52
 66  ω     63.00  99.00   0.50    0.23    --   73.53-125.00-180.00   72
 67  ω     28.00  54.00   0.50    0.23    --   73.53-125.00-180.00   52
 68  ω     27.00  71.00   0.50    0.23    --   73.53-125.00-120.00   88
 69  ω      1.00  90.00   0.50    0.23    --   73.53 -57.00  90.00  178
 70  ω      1.00 106.00   0.50    0.23    --   73.53 -99.00 120.00  210
 71  ω     25.00  64.00   0.50    0.23    --   73.53 -41.00 177.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_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            112846
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.796
_diffrn_reflns_theta_min         3.125
_exptl_absorpt_coefficient_mu    4.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.381(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5554
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0313P)²+1.2527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0636
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5511
_reflns_number_total             5554
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03756d2.cif
_cod_data_source_block           ptc-333
_cod_depositor_comments
'Adding full bibliography for 7712172--7712174.cif.'
_cod_original_cell_volume        3628.05(6)
_cod_database_code               7712173
_shelx_shelxl_version_number     2018/1
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.619(5)
 0.381(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Others
 Fixed Sof: H22A(0.33333) H22B(0.33333) H22C(0.33333) H5(0.75) H6(0.25)
 H26A(0.33333) H26B(0.33333) H26C(0.33333)
4.a Ternary CH refined with riding coordinates:
 O5(H5), O6(H6)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5A), C8(H8), C9(H9), C10(H10), C12(H12), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C27(H27), C29(H29)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.000000 0.000000 0.67243(4) 0.0518(3) Uani 1 3 d S T P . .
N1 N 0.000000 0.000000 0.5896(2) 0.0497(13) Uani 1 3 d S T P . .
N2 N 0.1322(3) -0.0305(3) 0.68576(14) 0.0561(8) Uani 1 1 d . . . . .
C1 C 0.000000 0.000000 0.5437(2) 0.0325(11) Uani 1 3 d S T P . .
C22 C 0.000000 0.000000 0.4854(2) 0.0485(15) Uani 1 3 d S T P . .
H22A H -0.077894 -0.060402 0.472131 0.073 Uiso 0.3333 1 calc R U P A -1
H22B H 0.060402 -0.017493 0.472131 0.073 Uiso 0.3333 1 calc R U P A -1
H22C H 0.017493 0.077894 0.472131 0.073 Uiso 0.3333 1 calc R U P A -1
C28 C 0.2084(4) -0.0486(4) 0.67912(18) 0.0587(11) Uani 1 1 d . . . . .
C30 C 0.3043(4) -0.0725(4) 0.6689(2) 0.0746(15) Uani 1 1 d . . . . .
H30A H 0.325770 -0.059416 0.630279 0.112 Uiso 1 1 calc R U . . .
H30B H 0.278579 -0.154714 0.678407 0.112 Uiso 1 1 calc R U . . .
H30C H 0.373004 -0.019281 0.691000 0.112 Uiso 1 1 calc R U . . .
Ti1 Ti 0.51674(4) 0.18829(4) 0.48829(2) 0.02009(9) Uani 1 1 d . . . . .
Ti2 Ti 0.666667 0.333333 0.38167(3) 0.01545(14) Uani 1 3 d S T P . .
O1 O 0.55517(15) 0.20409(14) 0.34453(7) 0.0179(3) Uani 1 1 d . . . . .
O2 O 0.54000(16) 0.47482(16) 0.52038(7) 0.0239(4) Uani 1 1 d . . . . .
O3 O 0.42702(17) 0.20780(17) 0.54030(8) 0.0254(4) Uani 1 1 d . . . . .
O4 O 0.39931(15) 0.09963(15) 0.43920(7) 0.0230(4) Uani 1 1 d . . . . .
O5 O 0.66273(15) 0.21840(16) 0.44174(7) 0.0227(4) Uani 1 1 d . . . . .
H5 H 0.660313 0.145299 0.427724 0.034 Uiso 0.75 1 calc R U P . .
O6 O 0.666667 0.333333 0.52650(14) 0.0252(7) Uani 1 3 d S T P . .
H6 H 0.666668 0.333334 0.567165 0.038 Uiso 0.75 3 calc R U P . .
C2 C 0.1752(2) 0.1160(2) 0.32563(11) 0.0252(5) Uani 1 1 d . . . . .
H2 H 0.122491 0.118432 0.299667 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3964(2) 0.0102(2) 0.33535(11) 0.0215(5) Uani 1 1 d . . . . .
C4 C 0.4303(2) 0.2516(3) 0.59054(11) 0.0280(5) Uani 1 1 d . . . . .
C5 C 0.1864(2) 0.1660(2) 0.37639(12) 0.0264(5) Uani 1 1 d . . . . .
H5A H 0.142139 0.203490 0.385072 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5186(2) 0.0903(2) 0.33437(10) 0.0193(5) Uani 1 1 d . . . . .
C7 C 0.4242(2) 0.4374(2) 0.51144(10) 0.0238(5) Uani 1 1 d . . . . .
C8 C 0.2407(2) 0.0624(2) 0.31258(11) 0.0225(5) Uani 1 1 d . . . . .
H8 H 0.233473 0.029327 0.277416 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2621(2) 0.1616(2) 0.41480(11) 0.0247(5) Uani 1 1 d . . . . .
H9 H 0.269596 0.195840 0.449700 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5989(2) 0.0542(2) 0.32069(12) 0.0269(6) Uani 1 1 d . . . . .
H10 H 0.681495 0.108910 0.321448 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3170(2) 0.0566(2) 0.35040(11) 0.0208(5) Uani 1 1 d . . . . .
C12 C 0.2694(3) 0.4387(3) 0.45842(12) 0.0317(6) Uani 1 1 d . . . . .
H12 H 0.244808 0.463370 0.427127 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3408(2) 0.3645(2) 0.55040(11) 0.0255(5) Uani 1 1 d . . . . .
C14 C 0.2222(2) 0.3305(3) 0.54257(12) 0.0311(6) Uani 1 1 d . . . . .
H14 H 0.165040 0.281200 0.568651 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3271(2) 0.1067(2) 0.40187(10) 0.0210(5) Uani 1 1 d . . . . .
C16 C 0.3890(2) 0.4740(2) 0.46521(12) 0.0277(5) Uani 1 1 d . . . . .
H16 H 0.445605 0.522305 0.438691 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3569(3) -0.1062(3) 0.32030(16) 0.0409(8) Uani 1 1 d . . . . .
H17 H 0.274594 -0.161911 0.320270 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3829(2) 0.3263(2) 0.59819(11) 0.0272(5) Uani 1 1 d . . . . .
C19 C 0.1865(3) 0.3680(3) 0.49699(13) 0.0334(6) Uani 1 1 d . . . . .
H19 H 0.105585 0.345207 0.492339 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3842(3) 0.3681(3) 0.65017(12) 0.0355(7) Uani 1 1 d . . . . .
H20 H 0.352053 0.418331 0.656058 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4788(3) 0.2657(3) 0.68554(13) 0.0431(8) Uani 1 1 d . . . . .
H21 H 0.511897 0.245769 0.715300 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5576(3) -0.0619(3) 0.30601(19) 0.0468(9) Uani 1 1 d . . . . .
H23 H 0.611882 -0.087280 0.296367 0.056 Uiso 1 1 calc R U . . .
C25 C 0.4786(3) 0.2215(3) 0.63403(12) 0.0356(6) Uani 1 1 d . . . . .
H25 H 0.511111 0.171366 0.628543 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4315(3) 0.3378(3) 0.69390(13) 0.0435(8) Uani 1 1 d . . . . .
H27 H 0.431238 0.366903 0.729283 0.052 Uiso 1 1 calc R U . . .
C29 C 0.4370(3) -0.1419(3) 0.3053(2) 0.0610(13) Uani 1 1 d . . . . .
H29 H 0.408994 -0.221370 0.294428 0.073 Uiso 1 1 calc R U . . .
N3 N 0.333333 0.666667 0.6680(2) 0.0587(16) Uani 1 3 d S T P . .
C24 C 0.333333 0.666667 0.6221(3) 0.0361(11) Uani 1 3 d S T P . .
C26 C 0.333333 0.666667 0.5633(2) 0.0408(12) Uani 1 3 d S T P . .
H26A H 0.341041 0.600048 0.550046 0.061 Uiso 0.3333 1 calc R U P B -1
H26B H 0.399952 0.740993 0.550046 0.061 Uiso 0.3333 1 calc R U P B -1
H26C H 0.259007 0.658959 0.550046 0.061 Uiso 0.3333 1 calc R U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
Cu Cu -2.8870 3.6900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3610 1.4660 '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
_geom_angle_publ_flag
N2 Cu1 N1 99.51(10) 2 . ?
N2 Cu1 N1 99.51(10) . . ?
N2 Cu1 N1 99.51(10) 3 . ?
N2 Cu1 N2 117.33(6) 2 3 ?
N2 Cu1 N2 117.32(6) 3 . ?
N2 Cu1 N2 117.32(6) 2 . ?
C1 N1 Cu1 180.0 . . ?
C28 N2 Cu1 162.3(3) . . ?
N1 C1 C22 180.0 . . ?
C1 C22 H22A 109.5 . . ?
C1 C22 H22B 109.5 . . ?
C1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C28 C30 178.2(5) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Ti1 Ti1 Ti1 60.0 2_655 3_665 ?
Ti2 Ti1 Ti1 59.156(9) . 2_655 ?
Ti2 Ti1 Ti1 59.156(9) . 3_665 ?
O2 Ti1 Ti1 137.81(6) 2_655 3_665 ?
O2 Ti1 Ti1 85.55(6) 2_655 2_655 ?
O2 Ti1 Ti2 124.89(6) 2_655 . ?
O2 Ti1 O5 87.25(8) 2_655 . ?
O2 Ti1 O5 162.57(8) 2_655 3_665 ?
O2 Ti1 O6 99.00(8) 2_655 . ?
O3 Ti1 Ti1 84.27(6) . 3_665 ?
O3 Ti1 Ti1 124.42(6) . 2_655 ?
O3 Ti1 Ti2 136.10(6) . . ?
O3 Ti1 O2 98.23(8) . 2_655 ?
O3 Ti1 O4 98.98(9) . . ?
O3 Ti1 O5 97.34(8) . 3_665 ?
O3 Ti1 O5 160.50(8) . . ?
O3 Ti1 O6 86.33(9) . . ?
O4 Ti1 Ti1 135.77(6) . 2_655 ?
O4 Ti1 Ti1 124.08(6) . 3_665 ?
O4 Ti1 Ti2 84.64(6) . . ?
O4 Ti1 O2 97.30(8) . 2_655 ?
O4 Ti1 O5 98.87(8) . . ?
O4 Ti1 O5 87.95(8) . 3_665 ?
O4 Ti1 O6 161.95(9) . . ?
O5 Ti1 Ti1 36.90(5) 3_665 3_665 ?
O5 Ti1 Ti1 79.20(5) 3_665 2_655 ?
O5 Ti1 Ti1 79.24(5) . 3_665 ?
O5 Ti1 Ti1 36.98(5) . 2_655 ?
O5 Ti1 Ti2 38.82(5) 3_665 . ?
O5 Ti1 Ti2 38.80(5) . . ?
O5 Ti1 O5 75.50(10) . 3_665 ?
O5 Ti1 O6 74.30(8) . . ?
O5 Ti1 O6 74.22(8) 3_665 . ?
O6 Ti1 Ti1 38.89(5) . 3_665 ?
O6 Ti1 Ti1 38.89(5) . 2_655 ?
O6 Ti1 Ti2 79.71(8) . . ?
Ti1 Ti2 Ti1 61.687(17) 2_655 3_665 ?
Ti1 Ti2 Ti1 61.687(17) 2_655 . ?
Ti1 Ti2 Ti1 61.687(17) . 3_665 ?
O1 Ti2 Ti1 136.45(6) 3_665 2_655 ?
O1 Ti2 Ti1 84.02(5) 3_665 3_665 ?
O1 Ti2 Ti1 84.02(5) 2_655 2_655 ?
O1 Ti2 Ti1 84.02(5) . . ?
O1 Ti2 Ti1 125.95(5) 2_655 3_665 ?
O1 Ti2 Ti1 136.45(6) 2_655 . ?
O1 Ti2 Ti1 125.95(5) 3_665 . ?
O1 Ti2 Ti1 125.95(5) . 2_655 ?
O1 Ti2 Ti1 136.45(6) . 3_665 ?
O1 Ti2 O1 97.23(7) 2_655 3_665 ?
O1 Ti2 O1 97.23(7) . 2_655 ?
O1 Ti2 O1 97.23(7) . 3_665 ?
O1 Ti2 O5 88.17(7) 3_665 3_665 ?
O1 Ti2 O5 163.34(8) . 2_655 ?
O1 Ti2 O5 163.35(8) 3_665 . ?
O1 Ti2 O5 97.71(7) 3_665 2_655 ?
O1 Ti2 O5 97.71(7) 2_655 . ?
O1 Ti2 O5 97.71(7) . 3_665 ?
O1 Ti2 O5 163.34(8) 2_655 3_665 ?
O1 Ti2 O5 88.17(7) 2_655 2_655 ?
O1 Ti2 O5 88.17(7) . . ?
O5 Ti2 Ti1 38.74(5) . . ?
O5 Ti2 Ti1 38.74(5) 3_665 3_665 ?
O5 Ti2 Ti1 81.26(6) . 3_665 ?
O5 Ti2 Ti1 81.26(6) 2_655 . ?
O5 Ti2 Ti1 38.84(5) . 2_655 ?
O5 Ti2 Ti1 38.84(5) 3_665 . ?
O5 Ti2 Ti1 38.84(5) 2_655 3_665 ?
O5 Ti2 Ti1 38.74(5) 2_655 2_655 ?
O5 Ti2 Ti1 81.26(6) 3_665 2_655 ?
O5 Ti2 O5 75.46(8) . 2_655 ?
O5 Ti2 O5 75.46(8) 2_655 3_665 ?
O5 Ti2 O5 75.46(8) . 3_665 ?
C6 O1 Ti2 142.72(15) . . ?
C7 O2 Ti1 142.29(16) . 3_665 ?
C4 O3 Ti1 143.85(18) . . ?
C15 O4 Ti1 142.58(16) . . ?
Ti1 O5 Ti1 106.12(8) . 2_655 ?
Ti1 O5 Ti2 102.46(8) . . ?
Ti1 O5 H5 114.8 . . ?
Ti1 O5 H5 114.8 2_655 . ?
Ti2 O5 Ti1 102.33(8) . 2_655 ?
Ti2 O5 H5 114.8 . . ?
Ti1 O6 Ti1 102.22(10) . 3_665 ?
Ti1 O6 Ti1 102.22(10) 2_655 . ?
Ti1 O6 Ti1 102.22(10) 2_655 3_665 ?
Ti1 O6 H6 116.0 2_655 . ?
Ti1 O6 H6 116.0 3_665 . ?
Ti1 O6 H6 116.0 . . ?
C5 C2 H2 120.0 . . ?
C5 C2 C8 120.0(2) . . ?
C8 C2 H2 120.0 . . ?
C6 C3 C11 117.7(2) . . ?
C17 C3 C6 118.2(2) . . ?
C17 C3 C11 124.1(2) . . ?
O3 C4 C18 119.0(2) . . ?
O3 C4 C25 120.2(3) . . ?
C25 C4 C18 120.8(3) . . ?
C2 C5 H5A 119.8 . . ?
C2 C5 C9 120.3(2) . . ?
C9 C5 H5A 119.8 . . ?
O1 C6 C3 117.8(2) . . ?
O1 C6 C10 120.8(2) . . ?
C10 C6 C3 121.4(2) . . ?
O2 C7 C13 118.7(2) . . ?
O2 C7 C16 120.5(2) . . ?
C16 C7 C13 120.7(2) . . ?
C2 C8 H8 119.6 . . ?
C2 C8 C11 120.8(2) . . ?
C11 C8 H8 119.6 . . ?
C5 C9 H9 120.2 . . ?
C5 C9 C15 119.6(3) . . ?
C15 C9 H9 120.2 . . ?
C6 C10 H10 120.3 . . ?
C23 C10 C6 119.3(2) . . ?
C23 C10 H10 120.3 . . ?
C8 C11 C3 121.3(2) . . ?
C8 C11 C15 118.7(2) . . ?
C15 C11 C3 119.6(2) . . ?
C16 C12 H12 119.7 . . ?
C19 C12 H12 119.7 . . ?
C19 C12 C16 120.6(3) . . ?
C7 C13 C18 118.4(2) . . ?
C14 C13 C7 118.9(3) . . ?
C14 C13 C18 122.8(3) . . ?
C13 C14 H14 119.6 . . ?
C19 C14 C13 120.8(3) . . ?
C19 C14 H14 119.6 . . ?
O4 C15 C9 120.3(2) . . ?
O4 C15 C11 119.2(2) . . ?
C9 C15 C11 120.5(2) . . ?
C7 C16 C12 119.2(3) . . ?
C7 C16 H16 120.4 . . ?
C12 C16 H16 120.4 . . ?
C3 C17 H17 119.7 . . ?
C3 C17 C29 120.5(3) . . ?
C29 C17 H17 119.7 . . ?
C4 C18 C13 119.5(2) . . ?
C20 C18 C4 118.3(3) . . ?
C20 C18 C13 122.0(3) . . ?
C12 C19 C14 119.8(3) . . ?
C12 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C18 C20 H20 119.3 . . ?
C18 C20 C27 121.3(3) . . ?
C27 C20 H20 119.3 . . ?
C25 C21 H21 119.6 . . ?
C27 C21 H21 119.6 . . ?
C27 C21 C25 120.8(3) . . ?
C10 C23 H23 119.9 . . ?
C10 C23 C29 120.2(3) . . ?
C29 C23 H23 119.9 . . ?
C4 C25 H25 120.4 . . ?
C21 C25 C4 119.2(3) . . ?
C21 C25 H25 120.4 . . ?
C20 C27 H27 120.2 . . ?
C21 C27 C20 119.6(3) . . ?
C21 C27 H27 120.2 . . ?
C17 C29 H29 119.8 . . ?
C23 C29 C17 120.3(3) . . ?
C23 C29 H29 119.8 . . ?
N3 C24 C26 180.0 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.036(5) . ?
Cu1 N2 1.983(4) . ?
Cu1 N2 1.983(4) 2 ?
Cu1 N2 1.983(4) 3 ?
N1 C1 1.130(7) . ?
N2 C28 1.142(6) . ?
C1 C22 1.433(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 C30 1.454(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Ti1 Ti1 3.3357(7) 3_665 ?
Ti1 Ti1 3.3357(7) 2_655 ?
Ti1 Ti2 3.2531(7) . ?
Ti1 O2 1.8423(18) 2_655 ?
Ti1 O3 1.8358(19) . ?
Ti1 O4 1.8362(18) . ?
Ti1 O5 2.0885(18) 3_665 ?
Ti1 O5 2.0849(18) . ?
Ti1 O6 2.1428(16) . ?
Ti2 O1 1.8283(17) . ?
Ti2 O1 1.8283(17) 2_655 ?
Ti2 O1 1.8283(17) 3_665 ?
Ti2 O5 2.0876(19) 2_655 ?
Ti2 O5 2.0876(19) 3_665 ?
Ti2 O5 2.0876(19) . ?
O1 C6 1.337(3) . ?
O2 C7 1.354(3) . ?
O3 C4 1.353(3) . ?
O4 C15 1.352(3) . ?
O5 H5 1.0000 . ?
O6 H6 1.0000 . ?
C2 H2 0.9500 . ?
C2 C5 1.381(4) . ?
C2 C8 1.387(4) . ?
C3 C6 1.404(3) . ?
C3 C11 1.485(3) . ?
C3 C17 1.388(4) . ?
C4 C18 1.403(4) . ?
C4 C25 1.395(4) . ?
C5 H5A 0.9500 . ?
C5 C9 1.389(4) . ?
C6 C10 1.389(4) . ?
C7 C13 1.405(4) . ?
C7 C16 1.397(4) . ?
C8 H8 0.9500 . ?
C8 C11 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C15 1.392(4) . ?
C10 H10 0.9500 . ?
C10 C23 1.379(4) . ?
C11 C15 1.401(4) . ?
C12 H12 0.9500 . ?
C12 C16 1.399(4) . ?
C12 C19 1.387(5) . ?
C13 C14 1.393(4) . ?
C13 C18 1.486(4) . ?
C14 H14 0.9500 . ?
C14 C19 1.393(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C29 1.390(5) . ?
C18 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C27 1.392(5) . ?
C21 H21 0.9500 . ?
C21 C25 1.392(5) . ?
C21 C27 1.375(6) . ?
C23 H23 0.9500 . ?
C23 C29 1.387(5) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
N3 C24 1.128(8) . ?
C24 C26 1.445(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti1 O3 C4 -14.2(3) 2_655 . . . ?
Ti1 Ti1 O3 C4 -61.5(3) 3_665 . . . ?
Ti1 Ti1 O4 C15 -16.1(3) 3_665 . . . ?
Ti1 Ti1 O4 C15 -96.3(3) 2_655 . . . ?
Ti1 Ti2 O1 C6 -23.3(3) 2_655 . . . ?
Ti1 Ti2 O1 C6 -71.6(3) . . . . ?
Ti1 Ti2 O1 C6 -108.3(3) 3_665 . . . ?
Ti1 O2 C7 C13 128.8(3) 3_665 . . . ?
Ti1 O2 C7 C16 -53.3(4) 3_665 . . . ?
Ti1 O3 C4 C18 130.0(3) . . . . ?
Ti1 O3 C4 C25 -50.9(4) . . . . ?
Ti1 O4 C15 C9 -49.0(4) . . . . ?
Ti1 O4 C15 C11 132.0(2) . . . . ?
Ti2 Ti1 O3 C4 -93.6(3) . . . . ?
Ti2 Ti1 O4 C15 -62.9(3) . . . . ?
Ti2 O1 C6 C3 137.0(2) . . . . ?
Ti2 O1 C6 C10 -46.1(4) . . . . ?
O1 Ti2 O1 C6 162.8(2) 3_665 . . . ?
O1 Ti2 O1 C6 64.5(3) 2_655 . . . ?
O1 C6 C10 C23 -174.6(3) . . . . ?
O2 Ti1 O3 C4 76.1(3) 2_655 . . . ?
O2 Ti1 O4 C15 172.6(3) 2_655 . . . ?
O2 C7 C13 C14 177.0(2) . . . . ?
O2 C7 C13 C18 -3.4(4) . . . . ?
O2 C7 C16 C12 -176.9(2) . . . . ?
O3 Ti1 O4 C15 73.0(3) . . . . ?
O3 C4 C18 C13 -5.7(4) . . . . ?
O3 C4 C18 C20 178.4(3) . . . . ?
O3 C4 C25 C21 -178.7(3) . . . . ?
O4 Ti1 O3 C4 174.9(3) . . . . ?
O5 Ti1 O3 C4 -96.1(3) 3_665 . . . ?
O5 Ti1 O3 C4 -29.2(5) . . . . ?
O5 Ti1 O4 C15 -99.1(3) . . . . ?
O5 Ti1 O4 C15 -24.1(3) 3_665 . . . ?
O5 Ti2 O1 C6 -33.0(3) . . . . ?
O5 Ti2 O1 C6 -43.6(4) 2_655 . . . ?
O5 Ti2 O1 C6 -108.1(3) 3_665 . . . ?
O6 Ti1 O3 C4 -22.5(3) . . . . ?
O6 Ti1 O4 C15 -33.0(4) . . . . ?
C2 C5 C9 C15 0.1(4) . . . . ?
C2 C8 C11 C3 -173.9(2) . . . . ?
C2 C8 C11 C15 -0.5(4) . . . . ?
C3 C6 C10 C23 2.2(5) . . . . ?
C3 C11 C15 O4 -7.6(3) . . . . ?
C3 C11 C15 C9 173.4(2) . . . . ?
C3 C17 C29 C23 1.1(7) . . . . ?
C4 C18 C20 C27 0.4(4) . . . . ?
C5 C2 C8 C11 1.0(4) . . . . ?
C5 C9 C15 O4 -178.6(2) . . . . ?
C5 C9 C15 C11 0.3(4) . . . . ?
C6 C3 C11 C8 112.0(3) . . . . ?
C6 C3 C11 C15 -61.4(3) . . . . ?
C6 C3 C17 C29 0.6(5) . . . . ?
C6 C10 C23 C29 -0.4(6) . . . . ?
C7 C13 C14 C19 0.0(4) . . . . ?
C7 C13 C18 C4 -65.6(3) . . . . ?
C7 C13 C18 C20 110.2(3) . . . . ?
C8 C2 C5 C9 -0.8(4) . . . . ?
C8 C11 C15 O4 178.8(2) . . . . ?
C8 C11 C15 C9 -0.2(4) . . . . ?
C10 C23 C29 C17 -1.2(7) . . . . ?
C11 C3 C6 O1 -3.1(3) . . . . ?
C11 C3 C6 C10 -179.9(3) . . . . ?
C11 C3 C17 C29 178.1(4) . . . . ?
C13 C7 C16 C12 1.0(4) . . . . ?
C13 C14 C19 C12 0.9(4) . . . . ?
C13 C18 C20 C27 -175.5(3) . . . . ?
C14 C13 C18 C4 114.0(3) . . . . ?
C14 C13 C18 C20 -70.2(4) . . . . ?
C16 C7 C13 C14 -0.9(4) . . . . ?
C16 C7 C13 C18 178.7(2) . . . . ?
C16 C12 C19 C14 -0.8(4) . . . . ?
C17 C3 C6 O1 174.6(3) . . . . ?
C17 C3 C6 C10 -2.3(4) . . . . ?
C17 C3 C11 C8 -65.5(4) . . . . ?
C17 C3 C11 C15 121.1(3) . . . . ?
C18 C4 C25 C21 0.5(4) . . . . ?
C18 C13 C14 C19 -179.7(3) . . . . ?
C18 C20 C27 C21 0.4(5) . . . . ?
C19 C12 C16 C7 -0.1(4) . . . . ?
C25 C4 C18 C13 175.1(3) . . . . ?
C25 C4 C18 C20 -0.8(4) . . . . ?
C25 C21 C27 C20 -0.7(5) . . . . ?
C27 C21 C25 C4 0.3(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.619(5)
2 0.381(5)
