#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:39:20 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/86/7718661.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_7718661
loop_
_publ_author_name
'Gao, Mengke'
'Zhang, Shiming'
'Yan, Yayu'
'Qian, Zehao'
'Qin, Liyang'
'Liu, Xiaoyu'
'Ding, Qing-Rong'
'Li, Qiaohong'
'Wu, Xin'
'Zhang, Jian'
_publ_section_title
;
 Precisely tailoring Lewis pairs in polyoxotitanium clusters for efficient
 photocatalytic production of hydrogen peroxide.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9016
_journal_page_last               9020
_journal_paper_doi               10.1039/d5dt00085h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C43 H59.799 Mn N2 O16 P3 Ti3'
_chemical_formula_sum            'C43 H62 Mn N2 O16 P3 Ti3'
_chemical_formula_weight         1154.49
_chemical_name_systematic        'Ti3Mn cluster'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-12-04 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.326(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.4156(6)
_cell_length_b                   20.0918(4)
_cell_length_c                   12.5358(3)
_cell_measurement_reflns_used    20834
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.7100
_cell_measurement_theta_min      2.8770
_cell_volume                     5819.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -36.00   0.50    1.91    --  -47.60 -44.00-122.00  164
  2  ω    -26.00   0.00   0.50    1.91    --  -47.60  44.00  28.00   52
  3  ω    -14.00  50.00   0.50    1.91    --   47.60 -44.00-122.00  128
  4  ω   -116.00 -90.00   0.50    7.63    -- -105.00 -44.00-122.00   52
  5  ω   -154.00-128.00   0.50    7.63    -- -105.00 -44.00-122.00   52
  6  ω     99.00 176.00   0.50    7.63    --  113.25  44.00  28.00  154
  7  ω     14.00  56.00   0.50    1.91    --   47.60-125.00-180.00   84
  8  ω      0.00  25.00   0.50    1.91    --   47.60 -38.00  90.00   50
  9  ω     34.00 110.00   0.50    1.91    --   47.60  44.00  28.00  152
 10  ω    -20.00  22.00   0.50    1.91    --   47.60 -19.00  90.00   84
 11  ω    -69.00 -36.00   0.50    7.63    -- -105.00  61.00-180.00   66
 12  ω    -94.00 -54.00   0.50    7.63    -- -105.00  77.00 150.00   80
 13  ω    -62.00 -35.00   0.50    7.63    -- -105.00  61.00 150.00   54
 14  ω    -95.00 -39.00   0.50    7.63    -- -105.00  77.00  60.00  112
 15  ω    -62.00 -32.00   0.50    7.63    -- -105.00  61.00-120.00   60
 16  ω    -57.00 -32.00   0.50    7.63    -- -105.00  77.00 -60.00   50
 17  ω    -68.00 -33.00   0.50    7.63    -- -105.00  61.00 120.00   70
 18  ω   -170.00-143.00   0.50    7.63    -- -105.00 -61.00 -30.00   54
 19  ω   -118.00 -88.00   0.50    7.63    -- -105.00 -61.00 -30.00   60
 20  ω    -70.00 -44.00   0.50    7.63    -- -105.00  61.00  30.00   52
 21  ω    -71.00 -46.00   0.50    7.63    -- -105.00  61.00-150.00   50
 22  ω   -104.00 -73.00   0.50    7.63    -- -105.00  77.00 -60.00   62
 23  ω     42.00  71.00   0.50    7.63    --  113.25 -77.00-150.00   58
 24  ω     57.00 105.00   0.50    7.63    --  113.25 -95.00 -60.00   96
 25  ω     42.00 102.00   0.50    7.63    --  113.25 -77.00-120.00  120
 26  ω     73.00 104.00   0.50    7.63    --  113.25 -95.00  60.00   62
 27  ω     41.00  71.00   0.50    7.63    --  113.25 -95.00  60.00   60
 28  ω     41.00  66.00   0.50    7.63    --  113.25 -61.00 -30.00   50
 29  ω     97.00 175.00   0.50    7.63    --  113.25  15.00 150.00  156
 30  ω     41.00  66.00   0.50    7.63    --  113.25 -61.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0619642000
_diffrn_orient_matrix_UB_12      -0.0281882000
_diffrn_orient_matrix_UB_13      -0.0203889000
_diffrn_orient_matrix_UB_21      -0.0114781000
_diffrn_orient_matrix_UB_22      0.0306695000
_diffrn_orient_matrix_UB_23      0.1072172000
_diffrn_orient_matrix_UB_31      -0.0216797000
_diffrn_orient_matrix_UB_32      0.0643770000
_diffrn_orient_matrix_UB_33      -0.0600464000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44446
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.057
_diffrn_reflns_theta_min         1.912
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12049
_refine_ls_number_restraints     432
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1169P)²+7.9723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9649
_reflns_number_total             12049
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00085h2.cif
_cod_data_source_block           3-49-11_auto
_cod_depositor_comments
'Adding full bibliography for 7718660--7718661.cif.'
_cod_database_code               7718661
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C O N P Ti Mn'
_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.
;
_shelx_estimated_absorpt_t_max   0.883
_shelx_estimated_absorpt_t_min   0.883
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C31
 2.515 with sigma of 0.02
 C27B-C26 \\sim C27A-C26
 with sigma of 0.02
 C24B-C23 \\sim C24A-C23
 with sigma of 0.02
 C25-C24A \\sim C25-C24B
 with sigma of 0.02
 C3B-C2B \\sim C3A-C2A
 with sigma of 0.02
 C7-C2B \\sim C7-C2A
 with sigma of 0.02
 N2-C2B \\sim N2-C2A
 with sigma of 0.02
 C4-C3A \\sim C4-C3B
 with sigma of 0.02
 C5A-C4 \\sim C5B-C4
 with sigma of 0.02
 C6B-C5B \\sim C6A-C5A
 with sigma of 0.02
 C7-C6B \\sim C7-C6A
 with sigma of 0.02
3. Rigid bond restraints
 C27A, C27B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37A, C37B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C29 \\sim C30 \\sim C31 \\sim C29A \\sim C30A \\sim C31A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C24B \\sim C24A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C32 \\sim C33 \\sim C34 \\sim C32A \\sim C34A \\sim C33A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
O12 \\sim C33 \\sim C24B \\sim C34 \\sim C27A \\sim C32: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
C32A \\sim C34A \\sim C33A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C51 \\sim C50 \\sim C52A \\sim C51A \\sim C52 \\sim C50A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C2B \\sim C5A \\sim C6A \\sim C3B \\sim C6B \\sim C5B \\sim C3A \\sim C2A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C27A) \\sim Ueq, : with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N2) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C5B) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C37A) \\sim Ueq, Uanis(C37B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C27A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C37A) = Uanis(C37B)
5. Rigid body (RIGU) restrains
 C23, C24A, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C24B, C23, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C7, C6A, C5A, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C6B, C5B, C4, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C4, C3A, C2A, C7, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C4, C3B, C2B, C7, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Same fragment restrains
{O13, C50A, C51A, C52A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{O13, C50, C51, C52}
{O12, C32A, C33A, C34A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{O12, C32, C33, C34}
{O14, C29A, C30A, C31A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{O14, C29, C30, C31}
{C24, C37A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C24, C37B}
7. Others
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31A)=
 Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(H31C)=FVAR(1)
 Sof(C24B)=Sof(H24B)=1-FVAR(2)
 Sof(H23)=Sof(H25)=Sof(C24A)=Sof(H24A)=FVAR(2)
 Sof(C37B)=Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(3)
 Sof(H24)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=FVAR(3)
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=
 Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(4)
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=FVAR(4)
 Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(5)
 Sof(H26)=Sof(C27A)=Sof(H27G)=Sof(H27H)=Sof(H27I)=FVAR(5)
 Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C52A)=
 Sof(H52D)=Sof(H52E)=Sof(H52F)=1-FVAR(6)
 Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=
 Sof(H52B)=Sof(H52C)=FVAR(6)
 Sof(C6B)=Sof(H6B)=Sof(C5B)=Sof(H5B)=1-FVAR(7)
 Sof(H4)=Sof(C6A)=Sof(H6A)=Sof(C5A)=Sof(H5A)=FVAR(7)
 Sof(C2B)=Sof(C3B)=Sof(H3B)=1-FVAR(8)
 Sof(C3A)=Sof(H3A)=Sof(C2A)=FVAR(8)
8.a Ternary CH refined with riding coordinates:
 C50(H50), C32(H32), C29(H29), C38(H38), C26(H26), C24(H24), C29A(H29A),
 C32A(H32A), C50A(H50A)
8.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C9(H9), C1(H1), C15(H15), C18(H18), C17(H17), C16(H16), C6B(H6B),
 C10(H10), C13(H13), C11(H11), C5B(H5B), C12(H12), C3B(H3B), C4(H4), C24B(H24B),
  C23(H23), C22(H22), C21(H21), C25(H25), C24A(H24A), C6A(H6A), C5A(H5A),
 C3A(H3A)
8.c Fitted hexagon refined as free rotating group:
 C24B(C23,C22,C21,C20,C25)
8.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C39(H39A,H39B,H39C),
 C37B(H37A,H37B,H37C), C40(H40A,H40B,H40C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C27B(H27D,H27E,H27F), C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F),
 C37A(H37D,H37E,H37F), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C27A(H27G,
 H27H,H27I), C51A(H51D,H51E,H51F), C52A(H52D,H52E,H52F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.661
_oxdiff_exptl_absorpt_empirical_full_min 0.690
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Mn1 Mn 0.68577(3) 0.62648(4) 0.53685(6) 0.0534(2) Uani 1 1 d . . . . .
Ti1 Ti 0.72726(3) 0.54816(4) 0.85911(6) 0.04865(19) Uani 1 1 d . . . . .
Ti2 Ti 0.70071(4) 0.43652(4) 0.68544(6) 0.0507(2) Uani 1 1 d . . . . .
Ti3 Ti 0.81866(3) 0.51206(4) 0.71590(7) 0.0524(2) Uani 1 1 d . . . . .
P1 P 0.60969(5) 0.55141(5) 0.69426(9) 0.0487(2) Uani 1 1 d . . . . .
P2 P 0.78447(5) 0.66254(5) 0.73868(9) 0.0507(3) Uani 1 1 d . . . . .
P3 P 0.74766(5) 0.49414(6) 0.48159(9) 0.0547(3) Uani 1 1 d . . . . .
O16 O 0.73443(12) 0.52725(13) 0.7077(2) 0.0450(6) Uani 1 1 d . . . . .
O2 O 0.64538(13) 0.57116(14) 0.8042(2) 0.0506(7) Uani 1 1 d . . . . .
O1 O 0.62365(13) 0.47998(14) 0.6642(2) 0.0522(7) Uani 1 1 d . . . . .
O15 O 0.81049(14) 0.51920(16) 0.8735(3) 0.0584(8) Uani 1 1 d . . . . .
O4 O 0.75222(13) 0.63958(14) 0.8303(3) 0.0521(7) Uani 1 1 d . . . . .
O5 O 0.82843(13) 0.60937(16) 0.7159(3) 0.0563(7) Uani 1 1 d . . . . .
O7 O 0.70895(14) 0.44556(16) 0.5314(3) 0.0569(7) Uani 1 1 d . . . . .
O11 O 0.70484(15) 0.45096(15) 0.8456(3) 0.0581(7) Uani 1 1 d . . . . .
O6 O 0.74403(14) 0.68209(16) 0.6376(3) 0.0593(8) Uani 1 1 d . . . . .
O3 O 0.61677(14) 0.60114(16) 0.6074(3) 0.0601(8) Uani 1 1 d . . . . .
O9 O 0.71643(15) 0.55670(17) 0.4426(3) 0.0614(8) Uani 1 1 d . . . . .
O8 O 0.80427(14) 0.50850(17) 0.5583(3) 0.0575(7) Uani 1 1 d . . . . .
O13 O 0.78686(15) 0.41702(16) 0.7151(3) 0.0638(8) Uani 1 1 d D . . . .
C50 C 0.8161(6) 0.3549(6) 0.7135(14) 0.135(4) Uani 0.773(13) 1 d D U P A 1
H50 H 0.788748 0.327268 0.745398 0.162 Uiso 0.773(13) 1 calc R U P A 1
C51 C 0.8067(7) 0.3243(7) 0.6013(13) 0.147(5) Uani 0.773(13) 1 d D U P A 1
H51A H 0.775538 0.292859 0.595201 0.220 Uiso 0.773(13) 1 calc R U P A 1
H51B H 0.841444 0.302107 0.589411 0.220 Uiso 0.773(13) 1 calc R U P A 1
H51C H 0.797309 0.358763 0.548203 0.220 Uiso 0.773(13) 1 calc R U P A 1
C52 C 0.8599(7) 0.3357(7) 0.7674(14) 0.176(6) Uani 0.773(13) 1 d D U P A 1
H52A H 0.882428 0.373180 0.797305 0.264 Uiso 0.773(13) 1 calc R U P A 1
H52B H 0.881769 0.310286 0.723103 0.264 Uiso 0.773(13) 1 calc R U P A 1
H52C H 0.850771 0.308186 0.824911 0.264 Uiso 0.773(13) 1 calc R U P A 1
O10 O 0.72277(16) 0.56006(17) 0.9965(3) 0.0630(8) Uani 1 1 d . . . . .
O12 O 0.67029(18) 0.35561(17) 0.6730(3) 0.0733(9) Uani 1 1 d D U . . .
C32 C 0.6455(10) 0.2941(6) 0.6266(11) 0.0752(11) Uani 0.364(12) 1 d D U P B 1
H32 H 0.684371 0.276905 0.623659 0.090 Uiso 0.364(12) 1 calc R U P B 1
C33 C 0.6333(9) 0.2932(7) 0.5173(11) 0.0773(16) Uani 0.364(12) 1 d D U P B 1
H33A H 0.618727 0.335913 0.491589 0.116 Uiso 0.364(12) 1 calc R U P B 1
H33B H 0.604695 0.259707 0.494523 0.116 Uiso 0.364(12) 1 calc R U P B 1
H33C H 0.667884 0.283334 0.488366 0.116 Uiso 0.364(12) 1 calc R U P B 1
C34 C 0.6368(10) 0.2447(7) 0.6949(14) 0.0775(16) Uani 0.364(12) 1 d D U P B 1
H34A H 0.665984 0.211187 0.694786 0.116 Uiso 0.364(12) 1 calc R U P B 1
H34B H 0.599279 0.225349 0.672021 0.116 Uiso 0.364(12) 1 calc R U P B 1
H34C H 0.638777 0.262304 0.766624 0.116 Uiso 0.364(12) 1 calc R U P B 1
O14 O 0.89349(15) 0.4939(2) 0.7265(3) 0.0734(10) Uani 1 1 d D . . . .
C29 C 0.9508(6) 0.5084(14) 0.710(2) 0.143(6) Uani 0.509(13) 1 d D U P C 1
H29 H 0.968318 0.546381 0.752287 0.172 Uiso 0.509(13) 1 calc R U P C 1
C30 C 0.9422(10) 0.5196(13) 0.5837(17) 0.166(7) Uani 0.509(13) 1 d D U P C 1
H30A H 0.916978 0.485799 0.548204 0.249 Uiso 0.509(13) 1 calc R U P C 1
H30B H 0.978981 0.517140 0.559570 0.249 Uiso 0.509(13) 1 calc R U P C 1
H30C H 0.925303 0.562600 0.566589 0.249 Uiso 0.509(13) 1 calc R U P C 1
C31 C 0.9856(9) 0.4497(11) 0.7221(19) 0.151(7) Uani 0.509(13) 1 d D U P C 1
H31A H 0.977806 0.424940 0.783684 0.226 Uiso 0.509(13) 1 calc R U P C 1
H31B H 1.025753 0.461881 0.732447 0.226 Uiso 0.509(13) 1 calc R U P C 1
H31C H 0.976622 0.422772 0.658337 0.226 Uiso 0.509(13) 1 calc R U P C 1
N1 N 0.64552(18) 0.69631(19) 0.4191(4) 0.0622(10) Uani 1 1 d . . . . .
C8 C 0.5355(2) 0.5540(2) 0.7145(4) 0.0585(11) Uani 1 1 d . . . . .
C14 C 0.8257(2) 0.7345(2) 0.7894(4) 0.0589(11) Uani 1 1 d . . . . .
C7 C 0.5999(2) 0.6846(3) 0.3356(5) 0.0714(13) Uani 1 1 d D . . . .
N2 N 0.6350(3) 0.7851(3) 0.3156(5) 0.0898(13) Uani 1 1 d D U . . .
C19 C 0.8182(2) 0.7659(3) 0.8833(5) 0.0701(13) Uani 1 1 d . . . . .
H19 H 0.791494 0.748821 0.923562 0.084 Uiso 1 1 calc R U . . .
C9 C 0.4915(2) 0.5512(3) 0.6272(5) 0.0728(14) Uani 1 1 d . . . . .
H9 H 0.500281 0.549306 0.557581 0.087 Uiso 1 1 calc R U . . .
C1 C 0.6637(2) 0.7559(3) 0.4021(6) 0.0808(17) Uani 1 1 d . . . . .
H1 H 0.694236 0.776227 0.447089 0.097 Uiso 1 1 calc R U . . .
C15 C 0.8668(3) 0.7607(3) 0.7319(5) 0.0793(16) Uani 1 1 d . . . . .
H15 H 0.873216 0.740244 0.668372 0.095 Uiso 1 1 calc R U . . .
C18 C 0.8495(3) 0.8228(3) 0.9198(5) 0.0819(16) Uani 1 1 d . . . . .
H18 H 0.843261 0.844003 0.982827 0.098 Uiso 1 1 calc R U . . .
C17 C 0.8896(3) 0.8469(3) 0.8615(6) 0.0887(19) Uani 1 1 d . . . . .
H17 H 0.911324 0.884315 0.885684 0.106 Uiso 1 1 calc R U . . .
C38 C 0.8526(3) 0.5216(3) 0.9723(5) 0.0809(17) Uani 1 1 d . . . . .
H38 H 0.830544 0.521330 1.032326 0.097 Uiso 1 1 calc R U . . .
C2B C 0.5889(8) 0.7429(7) 0.2746(13) 0.079(3) Uani 0.49(3) 1 d D U P D 2
C16 C 0.8979(3) 0.8165(4) 0.7684(6) 0.094(2) Uani 1 1 d . . . . .
H16 H 0.924859 0.833674 0.728851 0.113 Uiso 1 1 calc R U . . .
C39 C 0.8884(3) 0.4601(4) 0.9834(6) 0.105(2) Uani 1 1 d . . . . .
H39A H 0.912257 0.459215 0.927877 0.157 Uiso 1 1 calc R U . . .
H39B H 0.863614 0.421829 0.976474 0.157 Uiso 1 1 calc R U . . .
H39C H 0.912583 0.459685 1.053028 0.157 Uiso 1 1 calc R U . . .
C6B C 0.5730(16) 0.6271(13) 0.292(3) 0.090(3) Uani 0.25(3) 1 d D U P D 2
H6B H 0.579252 0.588141 0.331960 0.107 Uiso 0.25(3) 1 calc R U P D 2
C26 C 0.7151(4) 0.5694(4) 1.1050(5) 0.097(2) Uani 1 1 d D . . . .
H26 H 0.723848 0.528117 1.145979 0.117 Uiso 0.77(2) 1 calc R U P E 1
C10 C 0.4342(3) 0.5510(4) 0.6423(8) 0.101(2) Uani 1 1 d . . . . .
H10 H 0.404767 0.546770 0.583222 0.121 Uiso 1 1 calc R U . . .
C13 C 0.5210(3) 0.5596(4) 0.8164(6) 0.094(2) Uani 1 1 d . . . . .
H13 H 0.549873 0.562261 0.876682 0.113 Uiso 1 1 calc R U . . .
C24 C 0.6905(4) 0.4059(3) 0.9254(5) 0.095(2) Uani 1 1 d D . . . .
H24 H 0.706641 0.428562 0.992834 0.114 Uiso 0.635(11) 1 calc R U P F 1
C37B C 0.7225(9) 0.3967(11) 1.0357(12) 0.104(3) Uani 0.365(11) 1 d D U P F 2
H37A H 0.699143 0.372011 1.078019 0.156 Uiso 0.365(11) 1 calc R U P F 2
H37B H 0.731658 0.439418 1.068490 0.156 Uiso 0.365(11) 1 calc R U P F 2
H37C H 0.757698 0.372748 1.032586 0.156 Uiso 0.365(11) 1 calc R U P F 2
C11 C 0.4210(3) 0.5570(5) 0.7425(10) 0.127(4) Uani 1 1 d . . . . .
H11 H 0.382431 0.558079 0.752174 0.153 Uiso 1 1 calc R U . . .
C5B C 0.5372(15) 0.6234(11) 0.191(3) 0.094(3) Uani 0.25(3) 1 d D U P D 2
H5B H 0.527294 0.584307 0.152564 0.113 Uiso 0.25(3) 1 calc R U P D 2
C40 C 0.8844(4) 0.5861(5) 0.9786(7) 0.118(3) Uani 1 1 d . . . . .
H40A H 0.909065 0.589575 1.047365 0.177 Uiso 1 1 calc R U . . .
H40B H 0.857067 0.622143 0.970566 0.177 Uiso 1 1 calc R U . . .
H40C H 0.907351 0.588194 0.921849 0.177 Uiso 1 1 calc R U . . .
C12 C 0.4634(4) 0.5613(6) 0.8286(9) 0.130(3) Uani 1 1 d . . . . .
H12 H 0.453735 0.565514 0.897375 0.156 Uiso 1 1 calc R U . . .
C3B C 0.5600(8) 0.7380(9) 0.1629(13) 0.093(2) Uani 0.49(3) 1 d D U P D 2
H3B H 0.567960 0.763890 0.105600 0.111 Uiso 0.49(3) 1 calc R U P D 2
C27 C 0.6281(5) 0.4084(6) 0.9284(8) 0.152(5) Uani 1 1 d . . . . .
H27A H 0.619635 0.446779 0.968716 0.228 Uiso 1 1 calc R U . . .
H27B H 0.616703 0.368898 0.962479 0.228 Uiso 1 1 calc R U . . .
H27C H 0.607305 0.411222 0.856013 0.228 Uiso 1 1 calc R U . . .
C4 C 0.5181(4) 0.6878(5) 0.1561(8) 0.127(3) Uani 1 1 d D . . . .
H4 H 0.499528 0.683038 0.085127 0.152 Uiso 0.75(3) 1 calc R U P D 1
C28 C 0.7493(5) 0.6223(5) 1.1560(7) 0.136(4) Uani 1 1 d . . . . .
H28A H 0.786138 0.622714 1.131662 0.205 Uiso 1 1 calc R U . . .
H28B H 0.755080 0.616149 1.232945 0.205 Uiso 1 1 calc R U . . .
H28C H 0.729886 0.663847 1.137922 0.205 Uiso 1 1 calc R U . . .
C24B C 0.7648(3) 0.3585(3) 0.2462(6) 0.099(2) Uani 0.677(16) 1 d DG U P G 2
H24B H 0.745811 0.320537 0.216522 0.119 Uiso 0.677(16) 1 calc R U P G 2
C23 C 0.8148(3) 0.3801(3) 0.2105(5) 0.137(4) Uani 1 1 d DG . . . .
H23 H 0.814163 0.365093 0.140130 0.164 Uiso 0.323(16) 1 calc R U P G 1
C22 C 0.8432(2) 0.4369(3) 0.2548(4) 0.112(3) Uani 1 1 d G . . . .
H22 H 0.876654 0.451346 0.230950 0.134 Uiso 1 1 calc R U . . .
C21 C 0.82142(18) 0.4722(2) 0.3348(3) 0.0877(18) Uani 1 1 d G . . . .
H21 H 0.840377 0.510167 0.364507 0.105 Uiso 1 1 calc R U . . .
C20 C 0.77136(17) 0.4506(2) 0.3705(3) 0.0652(12) Uani 1 1 d G . . . .
C25 C 0.7430(2) 0.3938(3) 0.3262(5) 0.121(3) Uani 1 1 d DG . . . .
H25 H 0.703468 0.385856 0.319223 0.146 Uiso 0.323(16) 1 calc R U P G 1
C27B C 0.6635(14) 0.542(2) 1.143(3) 0.109(15) Uiso 0.23(2) 1 d D . P E 2
H27D H 0.632405 0.537878 1.083444 0.164 Uiso 0.23(2) 1 calc R U P E 2
H27E H 0.651997 0.571028 1.196668 0.164 Uiso 0.23(2) 1 calc R U P E 2
H27F H 0.672485 0.498761 1.174636 0.164 Uiso 0.23(2) 1 calc R U P E 2
C29A C 0.9460(6) 0.4864(14) 0.685(2) 0.147(6) Uani 0.491(13) 1 d D U P C 2
H29A H 0.947399 0.454017 0.627060 0.176 Uiso 0.491(13) 1 calc R U P C 2
C30A C 0.9603(9) 0.5617(11) 0.664(2) 0.148(6) Uani 0.491(13) 1 d D U P C 2
H30D H 0.930972 0.579758 0.609488 0.221 Uiso 0.491(13) 1 calc R U P C 2
H30E H 0.997237 0.564439 0.640404 0.221 Uiso 0.491(13) 1 calc R U P C 2
H30F H 0.961532 0.586545 0.729858 0.221 Uiso 0.491(13) 1 calc R U P C 2
C31A C 0.9922(9) 0.4874(14) 0.774(2) 0.162(7) Uani 0.491(13) 1 d D U P C 2
H31D H 0.977811 0.475541 0.839105 0.244 Uiso 0.491(13) 1 calc R U P C 2
H31E H 1.008644 0.531309 0.781956 0.244 Uiso 0.491(13) 1 calc R U P C 2
H31F H 1.021454 0.456176 0.761738 0.244 Uiso 0.491(13) 1 calc R U P C 2
C24A C 0.7863(10) 0.3478(10) 0.2918(19) 0.100(2) Uiso 0.323(16) 1 d D U P G 1
H24A H 0.794054 0.304901 0.318101 0.120 Uiso 0.323(16) 1 calc R U P G 1
C37A C 0.7294(5) 0.3461(6) 0.9276(11) 0.104(3) Uani 0.635(11) 1 d D U P F 1
H37D H 0.714401 0.316546 0.869598 0.156 Uiso 0.635(11) 1 calc R U P F 1
H37E H 0.731151 0.323373 0.995358 0.156 Uiso 0.635(11) 1 calc R U P F 1
H37F H 0.767606 0.360262 0.919054 0.156 Uiso 0.635(11) 1 calc R U P F 1
C32A C 0.6185(6) 0.3154(6) 0.6433(10) 0.099(3) Uani 0.636(12) 1 d D U P B 2
H32A H 0.590285 0.345447 0.667850 0.119 Uiso 0.636(12) 1 calc R U P B 2
C33A C 0.5956(9) 0.3124(9) 0.5378(13) 0.154(5) Uani 0.636(12) 1 d D U P B 2
H33D H 0.565727 0.345390 0.521985 0.231 Uiso 0.636(12) 1 calc R U P B 2
H33E H 0.579362 0.269014 0.521321 0.231 Uiso 0.636(12) 1 calc R U P B 2
H33F H 0.625252 0.320689 0.494906 0.231 Uiso 0.636(12) 1 calc R U P B 2
C34A C 0.6132(7) 0.2632(7) 0.7090(13) 0.118(4) Uani 0.636(12) 1 d D U P B 2
H34D H 0.648906 0.256746 0.757503 0.177 Uiso 0.636(12) 1 calc R U P B 2
H34E H 0.604201 0.223772 0.666150 0.177 Uiso 0.636(12) 1 calc R U P B 2
H34F H 0.582677 0.271825 0.749820 0.177 Uiso 0.636(12) 1 calc R U P B 2
C27A C 0.6509(5) 0.5879(9) 1.1002(12) 0.133(6) Uani 0.77(2) 1 d D U P E 1
H27G H 0.642721 0.628226 1.059482 0.199 Uiso 0.77(2) 1 calc R U P E 1
H27H H 0.642948 0.594442 1.172275 0.199 Uiso 0.77(2) 1 calc R U P E 1
H27I H 0.627018 0.552647 1.066016 0.199 Uiso 0.77(2) 1 calc R U P E 1
C50A C 0.8152(15) 0.3663(15) 0.663(4) 0.142(6) Uani 0.227(13) 1 d D U P A 2
H50A H 0.832643 0.339436 0.725171 0.170 Uiso 0.227(13) 1 calc R U P A 2
C51A C 0.7745(18) 0.316(2) 0.600(5) 0.140(7) Uani 0.227(13) 1 d D U P A 2
H51D H 0.762123 0.332518 0.527713 0.209 Uiso 0.227(13) 1 calc R U P A 2
H51E H 0.741322 0.309938 0.634815 0.209 Uiso 0.227(13) 1 calc R U P A 2
H51F H 0.794170 0.274534 0.596680 0.209 Uiso 0.227(13) 1 calc R U P A 2
C52A C 0.8552(17) 0.372(2) 0.614(4) 0.157(7) Uani 0.227(13) 1 d D U P A 2
H52D H 0.862958 0.329300 0.584243 0.236 Uiso 0.227(13) 1 calc R U P A 2
H52E H 0.888815 0.386494 0.662530 0.236 Uiso 0.227(13) 1 calc R U P A 2
H52F H 0.845572 0.403462 0.556995 0.236 Uiso 0.227(13) 1 calc R U P A 2
C6A C 0.5620(5) 0.6313(5) 0.3221(11) 0.086(3) Uani 0.75(3) 1 d D U P D 1
H6A H 0.564790 0.596204 0.371040 0.104 Uiso 0.75(3) 1 calc R U P D 1
C5A C 0.5195(6) 0.6335(6) 0.2307(12) 0.102(3) Uani 0.75(3) 1 d D U P D 1
H5A H 0.491960 0.599863 0.218034 0.122 Uiso 0.75(3) 1 calc R U P D 1
C3A C 0.5451(7) 0.7484(7) 0.1907(18) 0.090(3) Uani 0.51(3) 1 d D U P D 1
H3A H 0.530199 0.790363 0.171194 0.108 Uiso 0.51(3) 1 calc R U P D 1
C2A C 0.5982(8) 0.7362(7) 0.2595(14) 0.080(3) Uani 0.51(3) 1 d D U P D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Mn Mn -0.5299 2.8052 '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'
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
O6 Mn1 O9 118.27(14) . . ?
O6 Mn1 N1 104.12(15) . . ?
O3 Mn1 O6 111.60(14) . . ?
O3 Mn1 O9 117.40(15) . . ?
O3 Mn1 N1 99.91(15) . . ?
O9 Mn1 N1 102.04(16) . . ?
O16 Ti1 O2 86.78(12) . . ?
O16 Ti1 O15 78.05(12) . . ?
O16 Ti1 O4 87.05(12) . . ?
O16 Ti1 O11 77.03(12) . . ?
O2 Ti1 O15 164.83(13) . . ?
O2 Ti1 O11 88.44(13) . . ?
O15 Ti1 O11 87.86(14) . . ?
O4 Ti1 O2 91.03(13) . . ?
O4 Ti1 O15 88.53(13) . . ?
O4 Ti1 O11 164.08(13) . . ?
O10 Ti1 O16 175.30(15) . . ?
O10 Ti1 O2 95.77(15) . . ?
O10 Ti1 O15 99.33(15) . . ?
O10 Ti1 O4 96.83(15) . . ?
O10 Ti1 O11 99.06(15) . . ?
O16 Ti2 O11 76.96(12) . . ?
O16 Ti2 O13 77.93(13) . . ?
O1 Ti2 O16 86.97(12) . . ?
O1 Ti2 O11 88.06(14) . . ?
O1 Ti2 O13 164.88(13) . . ?
O7 Ti2 O16 87.33(12) . . ?
O7 Ti2 O1 93.38(13) . . ?
O7 Ti2 O11 164.14(14) . . ?
O7 Ti2 O13 86.86(14) . . ?
O11 Ti2 O13 87.68(15) . . ?
O12 Ti2 O16 176.94(16) . . ?
O12 Ti2 O1 92.75(16) . . ?
O12 Ti2 O7 95.72(16) . . ?
O12 Ti2 O11 99.99(16) . . ?
O12 Ti2 O13 102.28(16) . . ?
O16 Ti3 O15 77.81(12) . . ?
O16 Ti3 O13 77.61(13) . . ?
O15 Ti3 O13 88.81(15) . . ?
O5 Ti3 O16 87.81(12) . . ?
O5 Ti3 O15 87.64(14) . . ?
O5 Ti3 O13 165.41(13) . . ?
O8 Ti3 O16 86.90(13) . . ?
O8 Ti3 O15 164.71(14) . . ?
O8 Ti3 O5 92.15(14) . . ?
O8 Ti3 O13 87.58(14) . . ?
O14 Ti3 O16 176.68(17) . . ?
O14 Ti3 O15 100.95(16) . . ?
O14 Ti3 O5 95.24(16) . . ?
O14 Ti3 O8 94.30(16) . . ?
O14 Ti3 O13 99.33(17) . . ?
O2 P1 C8 105.2(2) . . ?
O1 P1 O2 110.75(17) . . ?
O1 P1 C8 108.2(2) . . ?
O3 P1 O2 111.58(19) . . ?
O3 P1 O1 112.97(19) . . ?
O3 P1 C8 107.7(2) . . ?
O4 P2 C14 106.1(2) . . ?
O5 P2 O4 110.63(18) . . ?
O5 P2 C14 106.7(2) . . ?
O6 P2 O4 112.78(19) . . ?
O6 P2 O5 111.87(19) . . ?
O6 P2 C14 108.4(2) . . ?
O7 P3 O8 111.87(19) . . ?
O7 P3 C20 106.35(19) . . ?
O9 P3 O7 112.2(2) . . ?
O9 P3 O8 112.0(2) . . ?
O9 P3 C20 110.5(2) . . ?
O8 P3 C20 103.42(19) . . ?
Ti1 O16 Ti2 103.64(13) . . ?
Ti1 O16 Ti3 102.79(13) . . ?
Ti3 O16 Ti2 103.61(12) . . ?
P1 O2 Ti1 127.10(18) . . ?
P1 O1 Ti2 127.22(18) . . ?
Ti1 O15 Ti3 100.17(14) . . ?
C38 O15 Ti1 125.5(3) . . ?
C38 O15 Ti3 132.6(3) . . ?
P2 O4 Ti1 127.43(17) . . ?
P2 O5 Ti3 127.38(19) . . ?
P3 O7 Ti2 127.85(19) . . ?
Ti2 O11 Ti1 101.10(14) . . ?
C24 O11 Ti1 129.8(3) . . ?
C24 O11 Ti2 128.9(4) . . ?
P2 O6 Mn1 130.2(2) . . ?
P1 O3 Mn1 132.1(2) . . ?
P3 O9 Mn1 126.1(2) . . ?
P3 O8 Ti3 129.2(2) . . ?
Ti2 O13 Ti3 99.83(13) . . ?
C50 O13 Ti2 129.2(6) . . ?
C50 O13 Ti3 129.9(7) . . ?
C50A O13 Ti2 125.1(17) . . ?
C50A O13 Ti3 118.1(15) . . ?
O13 C50 H50 98.3 . . ?
O13 C50 C51 111.7(10) . . ?
C51 C50 H50 98.3 . . ?
C52 C50 O13 130.1(12) . . ?
C52 C50 H50 98.3 . . ?
C52 C50 C51 112.0(13) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C26 O10 Ti1 176.2(4) . . ?
C32 O12 Ti2 161.6(7) . . ?
C32A O12 Ti2 147.0(6) . . ?
O12 C32 H32 90.1 . . ?
C33 C32 O12 115.1(11) . . ?
C33 C32 H32 90.1 . . ?
C34 C32 O12 117.8(12) . . ?
C34 C32 H32 90.1 . . ?
C34 C32 C33 127.2(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 O14 Ti3 153.1(9) . . ?
C29A O14 Ti3 154.0(10) . . ?
O14 C29 H29 113.9 . . ?
O14 C29 C30 101.8(16) . . ?
O14 C29 C31 110.6(19) . . ?
C30 C29 H29 113.9 . . ?
C31 C29 H29 113.9 . . ?
C31 C29 C30 101.6(19) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C7 N1 Mn1 127.4(3) . . ?
C1 N1 Mn1 126.7(4) . . ?
C1 N1 C7 105.3(4) . . ?
C9 C8 P1 120.2(4) . . ?
C9 C8 C13 118.3(5) . . ?
C13 C8 P1 121.5(4) . . ?
C19 C14 P2 122.5(4) . . ?
C19 C14 C15 117.7(5) . . ?
C15 C14 P2 119.8(4) . . ?
N1 C7 C2B 108.7(6) . . ?
N1 C7 C2A 108.7(6) . . ?
C6B C7 N1 133.3(15) . . ?
C6B C7 C2B 116.7(16) . . ?
C6A C7 N1 128.6(6) . . ?
C6A C7 C2A 122.7(8) . . ?
C1 N2 C2B 107.0(7) . . ?
C1 N2 C2A 106.8(6) . . ?
C14 C19 H19 119.2 . . ?
C14 C19 C18 121.6(5) . . ?
C18 C19 H19 119.2 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(7) . . ?
C10 C9 H9 119.7 . . ?
N1 C1 N2 114.1(6) . . ?
N1 C1 H1 123.0 . . ?
N2 C1 H1 123.0 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 119.0(6) . . ?
C17 C18 H18 120.5 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.3(6) . . ?
C16 C17 H17 119.8 . . ?
O15 C38 H38 106.5 . . ?
O15 C38 C39 110.3(5) . . ?
O15 C38 C40 109.7(5) . . ?
C39 C38 H38 106.5 . . ?
C39 C38 C40 116.7(7) . . ?
C40 C38 H38 106.5 . . ?
C7 C2B N2 104.0(9) . . ?
C7 C2B C3B 118.9(13) . . ?
N2 C2B C3B 127.1(12) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(6) . . ?
C17 C16 H16 119.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C7 C6B H6B 117.6 . . ?
C7 C6B C5B 125(3) . . ?
C5B C6B H6B 117.6 . . ?
O10 C26 H26 110.1 . . ?
O10 C26 C28 112.5(7) . . ?
O10 C26 C27B 120.0(16) . . ?
O10 C26 C27A 105.7(8) . . ?
C28 C26 H26 110.1 . . ?
C28 C26 C27B 124.4(16) . . ?
C28 C26 C27A 108.2(9) . . ?
C27A C26 H26 110.1 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(8) . . ?
C11 C10 H10 120.0 . . ?
C8 C13 H13 120.2 . . ?
C8 C13 C12 119.7(8) . . ?
C12 C13 H13 120.2 . . ?
O11 C24 H24 102.0 . . ?
O11 C24 C37B 126.5(11) . . ?
O11 C24 C27 110.1(6) . . ?
O11 C24 C37A 107.9(7) . . ?
C27 C24 H24 102.0 . . ?
C27 C24 C37B 109.7(11) . . ?
C27 C24 C37A 129.0(9) . . ?
C37A C24 H24 102.0 . . ?
C24 C37B H37A 109.5 . . ?
C24 C37B H37B 109.5 . . ?
C24 C37B H37C 109.5 . . ?
H37A C37B H37B 109.5 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(7) . . ?
C12 C11 H11 119.9 . . ?
C6B C5B H5B 125.0 . . ?
C6B C5B C4 110(3) . . ?
C4 C5B H5B 125.0 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 121.1(9) . . ?
C11 C12 H12 119.5 . . ?
C2B C3B H3B 125.7 . . ?
C4 C3B C2B 108.7(12) . . ?
C4 C3B H3B 125.7 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C3B C4 C5B 117.3(18) . . ?
C5A C4 H4 120.1 . . ?
C3A C4 H4 120.1 . . ?
C3A C4 C5A 119.7(11) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C24B H24B 120.0 . . ?
C23 C24B C25 120.0 . . ?
C25 C24B H24B 120.0 . . ?
C24B C23 C22 120.0 . . ?
C22 C23 H23 125.4 . . ?
C22 C23 C24A 109.2(9) . . ?
C24A C23 H23 125.4 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 P3 118.5(2) . . ?
C25 C20 P3 121.3(2) . . ?
C25 C20 C21 120.0 . . ?
C20 C25 C24B 120.0 . . ?
C20 C25 H25 125.6 . . ?
C20 C25 C24A 108.8(9) . . ?
C24A C25 H25 125.6 . . ?
C26 C27B H27D 109.5 . . ?
C26 C27B H27E 109.5 . . ?
C26 C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
O14 C29A H29A 118.6 . . ?
O14 C29A C30A 100.4(15) . . ?
O14 C29A C31A 107.7(19) . . ?
C30A C29A H29A 118.6 . . ?
C31A C29A H29A 118.6 . . ?
C31A C29A C30A 87.7(19) . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C23 C24A C25 109.7(12) . . ?
C23 C24A H24A 125.2 . . ?
C25 C24A H24A 125.2 . . ?
C24 C37A H37D 109.5 . . ?
C24 C37A H37E 109.5 . . ?
C24 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
O12 C32A H32A 98.9 . . ?
C33A C32A O12 117.4(11) . . ?
C33A C32A H32A 98.9 . . ?
C33A C32A C34A 120.1(12) . . ?
C34A C32A O12 115.5(10) . . ?
C34A C32A H32A 98.9 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C26 C27A H27G 109.5 . . ?
C26 C27A H27H 109.5 . . ?
C26 C27A H27I 109.5 . . ?
H27G C27A H27H 109.5 . . ?
H27G C27A H27I 109.5 . . ?
H27H C27A H27I 109.5 . . ?
O13 C50A H50A 101.3 . . ?
O13 C50A C51A 114(2) . . ?
C51A C50A H50A 101.3 . . ?
C52A C50A O13 129(3) . . ?
C52A C50A H50A 101.3 . . ?
C52A C50A C51A 106(3) . . ?
C50A C51A H51D 109.5 . . ?
C50A C51A H51E 109.5 . . ?
C50A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C50A C52A H52D 109.5 . . ?
C50A C52A H52E 109.5 . . ?
C50A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C7 C6A H6A 122.1 . . ?
C7 C6A C5A 115.8(9) . . ?
C5A C6A H6A 122.1 . . ?
C4 C5A H5A 120.1 . . ?
C6A C5A C4 119.9(9) . . ?
C6A C5A H5A 120.1 . . ?
C4 C3A H3A 124.9 . . ?
C4 C3A C2A 110.1(12) . . ?
C2A C3A H3A 124.9 . . ?
C7 C2A N2 103.1(9) . . ?
C7 C2A C3A 117.9(14) . . ?
C3A C2A N2 125.9(14) . . ?
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
Mn1 O6 2.036(3) . ?
Mn1 O3 2.028(3) . ?
Mn1 O9 2.037(3) . ?
Mn1 N1 2.141(4) . ?
Ti1 O16 1.978(3) . ?
Ti1 O2 1.984(3) . ?
Ti1 O15 2.014(3) . ?
Ti1 O4 1.978(3) . ?
Ti1 O11 2.022(3) . ?
Ti1 O10 1.759(3) . ?
Ti2 O16 1.988(3) . ?
Ti2 O1 1.983(3) . ?
Ti2 O7 1.979(3) . ?
Ti2 O11 2.015(3) . ?
Ti2 O13 2.029(4) . ?
Ti2 O12 1.772(4) . ?
Ti3 O16 1.982(3) . ?
Ti3 O15 2.020(3) . ?
Ti3 O5 1.968(3) . ?
Ti3 O8 1.951(3) . ?
Ti3 O13 2.049(4) . ?
Ti3 O14 1.774(3) . ?
P1 O2 1.543(3) . ?
P1 O1 1.532(3) . ?
P1 O3 1.507(3) . ?
P1 C8 1.797(5) . ?
P2 O4 1.544(3) . ?
P2 O5 1.542(3) . ?
P2 O6 1.506(3) . ?
P2 C14 1.797(5) . ?
P3 O7 1.532(4) . ?
P3 O9 1.496(4) . ?
P3 O8 1.533(3) . ?
P3 C20 1.806(3) . ?
O15 C38 1.454(6) . ?
O11 C24 1.429(7) . ?
O13 C50 1.425(8) . ?
O13 C50A 1.430(12) . ?
C50 H50 0.9800 . ?
C50 C51 1.518(18) . ?
C50 C52 1.198(15) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O10 C26 1.412(7) . ?
O12 C32 1.447(10) . ?
O12 C32A 1.455(9) . ?
C32 H32 0.9800 . ?
C32 C33 1.353(14) . ?
C32 C34 1.349(13) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O14 C29 1.420(13) . ?
O14 C29A 1.418(13) . ?
C29 H29 0.9800 . ?
C29 C30 1.58(2) . ?
C29 C31 1.43(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N1 C7 1.389(7) . ?
N1 C1 1.301(7) . ?
C8 C9 1.378(8) . ?
C8 C13 1.378(9) . ?
C14 C19 1.371(7) . ?
C14 C15 1.396(7) . ?
C7 C2B 1.401(12) . ?
C7 C6B 1.387(18) . ?
C7 C6A 1.383(9) . ?
C7 C2A 1.405(12) . ?
N2 C1 1.317(8) . ?
N2 C2B 1.402(13) . ?
N2 C2A 1.417(13) . ?
C19 H19 0.9300 . ?
C19 C18 1.395(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(9) . ?
C1 H1 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.374(9) . ?
C18 H18 0.9300 . ?
C18 C17 1.369(9) . ?
C17 H17 0.9300 . ?
C17 C16 1.359(10) . ?
C38 H38 0.9800 . ?
C38 C39 1.486(9) . ?
C38 C40 1.490(11) . ?
C2B C3B 1.457(16) . ?
C16 H16 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C6B H6B 0.9300 . ?
C6B C5B 1.400(19) . ?
C26 H26 0.9800 . ?
C26 C28 1.419(11) . ?
C26 C27B 1.48(2) . ?
C26 C27A 1.541(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.346(13) . ?
C13 H13 0.9300 . ?
C13 C12 1.384(10) . ?
C24 H24 0.9800 . ?
C24 C37B 1.474(14) . ?
C24 C27 1.468(13) . ?
C24 C37A 1.506(12) . ?
C37B H37A 0.9600 . ?
C37B H37B 0.9600 . ?
C37B H37C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.346(14) . ?
C5B H5B 0.9300 . ?
C5B C4 1.415(19) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C12 H12 0.9300 . ?
C3B H3B 0.9300 . ?
C3B C4 1.398(15) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5A 1.434(13) . ?
C4 C3A 1.406(15) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C24B H24B 0.9300 . ?
C24B C23 1.3900 . ?
C24B C25 1.3900 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C23 C24A 1.458(16) . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24A 1.487(16) . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C29A H29A 0.9800 . ?
C29A C30A 1.58(2) . ?
C29A C31A 1.43(2) . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C24A H24A 0.9300 . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C32A H32A 0.9800 . ?
C32A C33A 1.346(13) . ?
C32A C34A 1.352(12) . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C27A H27G 0.9600 . ?
C27A H27H 0.9600 . ?
C27A H27I 0.9600 . ?
C50A H50A 0.9800 . ?
C50A C51A 1.52(2) . ?
C50A C52A 1.203(18) . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
C6A H6A 0.9300 . ?
C6A C5A 1.392(12) . ?
C5A H5A 0.9300 . ?
C3A H3A 0.9300 . ?
C3A C2A 1.415(15) . ?
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
Mn1 N1 C7 C2B -177.2(11) . . . . ?
Mn1 N1 C7 C6B -12(3) . . . . ?
Mn1 N1 C7 C6A 15.5(12) . . . . ?
Mn1 N1 C7 C2A -162.5(12) . . . . ?
Mn1 N1 C1 N2 171.5(4) . . . . ?
Ti1 O15 C38 C39 138.3(5) . . . . ?
Ti1 O15 C38 C40 -91.8(6) . . . . ?
Ti1 O11 C24 C37B -46.6(14) . . . . ?
Ti1 O11 C24 C27 89.2(8) . . . . ?
Ti1 O11 C24 C37A -125.5(7) . . . . ?
Ti2 O11 C24 C37B 139.8(12) . . . . ?
Ti2 O11 C24 C27 -84.3(7) . . . . ?
Ti2 O11 C24 C37A 61.0(9) . . . . ?
Ti2 O13 C50 C51 64(2) . . . . ?
Ti2 O13 C50 C52 -147(2) . . . . ?
Ti2 O13 C50A C51A -13(5) . . . . ?
Ti2 O13 C50A C52A 124(5) . . . . ?
Ti2 O12 C32 C33 -7(4) . . . . ?
Ti2 O12 C32 C34 173.3(19) . . . . ?
Ti2 O12 C32A C33A 69.8(19) . . . . ?
Ti2 O12 C32A C34A -139.4(10) . . . . ?
Ti3 O15 C38 C39 -60.1(8) . . . . ?
Ti3 O15 C38 C40 69.8(7) . . . . ?
Ti3 O13 C50 C51 -101.5(13) . . . . ?
Ti3 O13 C50 C52 48(3) . . . . ?
Ti3 O13 C50A C51A -141(3) . . . . ?
Ti3 O13 C50A C52A -3(6) . . . . ?
Ti3 O14 C29 C30 -55(4) . . . . ?
Ti3 O14 C29 C31 -162.8(16) . . . . ?
Ti3 O14 C29A C30A 71(3) . . . . ?
Ti3 O14 C29A C31A 162.4(19) . . . . ?
P1 C8 C9 C10 177.9(5) . . . . ?
P1 C8 C13 C12 -179.8(7) . . . . ?
P2 C14 C19 C18 -178.3(5) . . . . ?
P2 C14 C15 C16 178.7(6) . . . . ?
P3 C20 C25 C24B -175.3(4) . . . . ?
P3 C20 C25 C24A -145.5(9) . . . . ?
O2 P1 O1 Ti2 -40.0(3) . . . . ?
O2 P1 O3 Mn1 66.4(3) . . . . ?
O2 P1 C8 C9 167.8(4) . . . . ?
O2 P1 C8 C13 -11.5(6) . . . . ?
O1 Ti2 O12 C32 86(3) . . . . ?
O1 Ti2 O12 C32A 11.4(11) . . . . ?
O1 P1 O2 Ti1 39.1(3) . . . . ?
O1 P1 O3 Mn1 -59.2(3) . . . . ?
O1 P1 C8 C9 -73.8(4) . . . . ?
O1 P1 C8 C13 106.9(5) . . . . ?
O15 Ti3 O14 C29 -117(3) . . . . ?
O15 Ti3 O14 C29A -167(3) . . . . ?
O4 P2 O5 Ti3 38.6(3) . . . . ?
O4 P2 O6 Mn1 -63.7(3) . . . . ?
O4 P2 C14 C19 -10.8(5) . . . . ?
O4 P2 C14 C15 169.8(5) . . . . ?
O5 Ti3 O14 C29 -28(3) . . . . ?
O5 Ti3 O14 C29A -79(3) . . . . ?
O5 P2 O4 Ti1 -36.5(3) . . . . ?
O5 P2 O6 Mn1 61.8(3) . . . . ?
O5 P2 C14 C19 -128.7(5) . . . . ?
O5 P2 C14 C15 51.8(5) . . . . ?
O7 Ti2 O12 C32 -7(3) . . . . ?
O7 Ti2 O12 C32A -82.2(11) . . . . ?
O7 P3 O9 Mn1 65.7(3) . . . . ?
O7 P3 O8 Ti3 -32.3(3) . . . . ?
O7 P3 C20 C21 -157.8(3) . . . . ?
O7 P3 C20 C25 17.5(4) . . . . ?
O11 Ti2 O12 C32 175(3) . . . . ?
O11 Ti2 O12 C32A 100.0(11) . . . . ?
O6 P2 O4 Ti1 89.7(3) . . . . ?
O6 P2 O5 Ti3 -88.1(3) . . . . ?
O6 P2 C14 C19 110.6(5) . . . . ?
O6 P2 C14 C15 -68.8(5) . . . . ?
O3 P1 O2 Ti1 -87.7(2) . . . . ?
O3 P1 O1 Ti2 86.0(3) . . . . ?
O3 P1 C8 C9 48.7(5) . . . . ?
O3 P1 C8 C13 -130.7(5) . . . . ?
O9 P3 O7 Ti2 -93.4(3) . . . . ?
O9 P3 O8 Ti3 94.7(3) . . . . ?
O9 P3 C20 C21 80.1(3) . . . . ?
O9 P3 C20 C25 -104.5(4) . . . . ?
O8 Ti3 O14 C29 65(3) . . . . ?
O8 Ti3 O14 C29A 14(3) . . . . ?
O8 P3 O7 Ti2 33.4(3) . . . . ?
O8 P3 O9 Mn1 -61.0(3) . . . . ?
O8 P3 C20 C21 -39.9(4) . . . . ?
O8 P3 C20 C25 135.5(3) . . . . ?
O13 Ti2 O12 C32 -95(3) . . . . ?
O13 Ti2 O12 C32A -170.3(11) . . . . ?
O13 Ti3 O14 C29 153(3) . . . . ?
O13 Ti3 O14 C29A 102(3) . . . . ?
N1 C7 C2B N2 8.7(16) . . . . ?
N1 C7 C2B C3B 156.8(18) . . . . ?
N1 C7 C6B C5B -163(2) . . . . ?
N1 C7 C6A C5A 178.8(9) . . . . ?
N1 C7 C2A N2 -13.7(18) . . . . ?
N1 C7 C2A C3A -157(2) . . . . ?
C8 P1 O2 Ti1 155.7(2) . . . . ?
C8 P1 O1 Ti2 -154.8(2) . . . . ?
C8 P1 O3 Mn1 -178.6(3) . . . . ?
C8 C9 C10 C11 3.3(10) . . . . ?
C8 C13 C12 C11 0.6(15) . . . . ?
C14 P2 O4 Ti1 -151.8(2) . . . . ?
C14 P2 O5 Ti3 153.5(3) . . . . ?
C14 P2 O6 Mn1 179.1(3) . . . . ?
C14 C19 C18 C17 -1.4(10) . . . . ?
C14 C15 C16 C17 0.6(12) . . . . ?
C7 N1 C1 N2 -0.3(8) . . . . ?
C7 C2B C3B C4 37(3) . . . . ?
C7 C6B C5B C4 -18(5) . . . . ?
C7 C6A C5A C4 1.9(17) . . . . ?
N2 C2B C3B C4 177.3(15) . . . . ?
C19 C14 C15 C16 -0.8(10) . . . . ?
C19 C18 C17 C16 1.2(11) . . . . ?
C9 C8 C13 C12 0.8(11) . . . . ?
C9 C10 C11 C12 -1.8(14) . . . . ?
C1 N1 C7 C2B -5.5(12) . . . . ?
C1 N1 C7 C6B 160(3) . . . . ?
C1 N1 C7 C6A -172.9(10) . . . . ?
C1 N1 C7 C2A 9.2(13) . . . . ?
C1 N2 C2B C7 -8.7(16) . . . . ?
C1 N2 C2B C3B -153(2) . . . . ?
C1 N2 C2A C7 13.3(17) . . . . ?
C1 N2 C2A C3A 153(2) . . . . ?
C15 C14 C19 C18 1.2(9) . . . . ?
C18 C17 C16 C15 -0.9(12) . . . . ?
C2B C7 C6B C5B 1(5) . . . . ?
C2B N2 C1 N1 5.8(13) . . . . ?
C2B C3B C4 C5B -57(3) . . . . ?
C6B C7 C2B N2 -160(2) . . . . ?
C6B C7 C2B C3B -12(3) . . . . ?
C6B C5B C4 C3B 48(3) . . . . ?
C10 C11 C12 C13 -0.1(16) . . . . ?
C13 C8 C9 C10 -2.7(9) . . . . ?
C4 C3A C2A C7 -41(3) . . . . ?
C4 C3A C2A N2 -175.3(15) . . . . ?
C24B C23 C22 C21 0.0 . . . . ?
C23 C24B C25 C20 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C23 C24A C25 60.8(16) . . . . ?
C22 C21 C20 P3 175.4(4) . . . . ?
C22 C21 C20 C25 0.0 . . . . ?
C21 C20 C25 C24B 0.0 . . . . ?
C21 C20 C25 C24A 29.8(8) . . . . ?
C20 P3 O7 Ti2 145.6(2) . . . . ?
C20 P3 O9 Mn1 -175.8(2) . . . . ?
C20 P3 O8 Ti3 -146.3(3) . . . . ?
C20 C25 C24A C23 -60.6(16) . . . . ?
C25 C24B C23 C22 0.0 . . . . ?
C24A C23 C22 C21 -30.5(9) . . . . ?
C6A C7 C2A N2 168.2(11) . . . . ?
C6A C7 C2A C3A 25(3) . . . . ?
C5A C4 C3A C2A 40(3) . . . . ?
C3A C4 C5A C6A -22(2) . . . . ?
C2A C7 C6A C5A -3.5(19) . . . . ?
C2A N2 C1 N1 -8.6(14) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.064 -0.339 1022.6 157.0 ?
2 0.492 0.245 0.567 28.7 0.0 ?
3 0.492 0.255 0.067 28.7 0.0 ?
4 0.508 0.745 0.933 28.7 0.0 ?
5 0.508 0.755 0.433 28.7 0.0 ?
