#------------------------------------------------------------------------------
#$Date: 2026-03-05 14:14:53 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304964 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/62/1576217.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_1576217
loop_
_publ_author_name
'Zhang, Shiming'
'Zhao, Guoxiang'
'Yan, Yayu'
'Li, Qiao-Hong'
'Zhang, Hai-Xia'
'Wu, Xin'
'Zhang, Jian'
_publ_section_title
;
 A bioinspired polyoxo-titanium cluster for efficient photocatalytic
 CO₂ reduction assisted by hydrogen bonding.
;
_journal_issue                   3
_journal_name_full               'Materials horizons'
_journal_page_first              1313
_journal_page_last               1319
_journal_paper_doi               10.1039/d5mh01657f
_journal_volume                  13
_journal_year                    2026
_chemical_formula_moiety         'C76 H118 Co2 N2 O32 P6 Ti6'
_chemical_formula_sum            'C76 H118 Co2 N2 O32 P6 Ti6'
_chemical_formula_weight         2162.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-29
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-06-29 deposited with the CCDC.	2025-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                99.4230(10)
_cell_angle_beta                 106.406(2)
_cell_angle_gamma                100.218(2)
_cell_formula_units_Z            2
_cell_length_a                   15.5362(3)
_cell_length_b                   16.5431(3)
_cell_length_c                   20.2811(3)
_cell_measurement_reflns_used    24598
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      54.4920
_cell_measurement_theta_min      2.0350
_cell_volume                     4793.16(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -136.00 -38.00   0.50    0.29    --  -67.27 -77.00-120.00  196
  2  ω    -75.00  22.00   0.50    0.07    --   -1.25 -57.00 -60.00  194
  3  ω     79.00 104.00   0.50    0.29    --   64.77-125.00 -60.00   50
  4  ω     35.00  74.00   0.50    0.29    --   64.77-125.00 -60.00   78
  5  ω     16.00 100.00   0.50    0.29    --   64.77-107.00 -23.00  168
  6  ω     26.00 108.00   0.50    0.29    --   64.77-125.00-180.00  164
  7  ω   -141.00 -44.00   0.50    0.29    --  -67.27 -57.00 150.00  194
  8  ω      5.00  92.00   0.50    0.29    --   64.77 -77.00 -30.00  174
  9  ω     10.00  54.00   0.50    0.29    --   64.77 -38.00  30.00   88
 10  ω     47.00  73.00   0.50    0.29    --   64.77  38.00 120.00   52
 11  ω     -8.00  76.00   0.50    0.29    --   64.77 -57.00-180.00  168
 12  ω    107.00 136.00   0.50    0.29    --   64.77 125.00   0.00   58
 13  ω     88.00 115.00   0.50    0.29    --   64.77 107.00  74.00   54
 14  ω    100.00 142.00   0.50    0.29    --   64.77  38.00 120.00   84
 15  ω    -20.00  22.00   0.50    0.07    --   -1.25  38.00  90.00   84
 16  ω    -46.00 -21.00   0.50    0.29    --  -67.27 125.00 120.00   50
 17  ω   -107.00 -81.00   0.50    0.29    --  -67.27 125.00 120.00   52
 18  ω    -92.00  -9.00   0.50    0.29    --  -67.27 107.00  74.00  166
 19  ω     27.00  76.00   0.50    0.07    --   -1.25  38.00  90.00   98
 20  ω   -131.00-106.00   0.50    0.29    --  -67.27 -99.00  60.00   50
 21  ω   -119.00 -86.00   0.50    0.29    --  -67.27-125.00 150.00   66
 22  ω   -138.00-113.00   0.50    0.29    --  -67.27-107.00 -23.00   50
 23  ω   -139.00 -88.00   0.50    0.29    --  -67.27 -99.00 -90.00  102
 24  ω   -138.00-106.00   0.50    0.29    --  -67.27 -99.00-150.00   64
 25  ω   -132.00 -83.00   0.50    0.29    --  -67.27-125.00-120.00   98
 26  ω     -6.00  25.00   0.50    0.07    --   -1.25 -99.00-180.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0395642000
_diffrn_orient_matrix_UB_12      -0.0177134000
_diffrn_orient_matrix_UB_13      0.0620147000
_diffrn_orient_matrix_UB_21      -0.0512890000
_diffrn_orient_matrix_UB_22      0.0419067000
_diffrn_orient_matrix_UB_23      0.0291667000
_diffrn_orient_matrix_UB_31      -0.0659999000
_diffrn_orient_matrix_UB_32      -0.0711485000
_diffrn_orient_matrix_UB_33      -0.0172591000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57043
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         54.839
_diffrn_reflns_theta_min         2.027
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    5.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1242
_refine_ls_number_reflns         17816
_refine_ls_number_restraints     24642
_refine_ls_restrained_S_all      0.758
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0688
_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)+(0.0607P)²+31.4746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14824
_reflns_number_total             17816
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5mh01657f2.cif
_cod_data_source_block           BQTiCo
_cod_depositor_comments
'Adding full bibliography for 1576215--1576217.cif.'
_cod_database_code               1576217
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N P Co Ti'
_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   0.602
_shelx_estimated_absorpt_t_min   0.602
_olex2_refinement_description
;
1. Restrained distances
 O9-C33 \\sim O9-C33A
 with sigma of 0.04
 O9-C65 \\sim O9-C65A
 with sigma of 0.02
 C65-C33 \\sim C65A-C33A
 with sigma of 0.02
 C65-C67 \\sim C65A-C67A
 with sigma of 0.02
 O9-C67 \\sim O9-C67A
 with sigma of 0.04
 C33-C67 \\sim C33A-C67A
 with sigma of 0.04
 P3-C34 \\sim P3-C34A
 with sigma of 0.02
 C34-C36 \\sim C34A-C36A
 with sigma of 0.02
 C34-C44 \\sim C34A-C44A
 with sigma of 0.02
 C36-C44 \\sim C36A-C44A
 with sigma of 0.04
 C38-C42 \\sim C38A-C42A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.02
 C38-C40 \\sim C38A-C40A
 with sigma of 0.02
 C36-C40 \\sim C36A-C40A
 with sigma of 0.04
 C40-C42 \\sim C40A-C42A
 with sigma of 0.02
 C42-C44 \\sim C42A-C44A
 with sigma of 0.02
 C40-C44 \\sim C40A-C44A
 with sigma of 0.04
 P3-C36 \\sim P3-C36A
 with sigma of 0.04
 P3-C44 \\sim P3-C44A
 with sigma of 0.04
 C34-C38 \\sim C34A-C38A
 with sigma of 0.04
 C34-C42 \\sim C34A-C42A
 with sigma of 0.04
 C29-C63 \\sim C29A-C63A
 with sigma of 0.02
 O21-C31 \\sim O21-C31A
 with sigma of 0.04
 O21-C63 \\sim O21-C63A
 with sigma of 0.04
 C31-C63 \\sim C31A-C63A
 with sigma of 0.04
 O21-C29 \\sim O21-C29A
 with sigma of 0.02
 C29-C31 \\sim C29A-C31A
 with sigma of 0.02
 O31-C75 \\sim O31-C75A
 with sigma of 0.02
 C73-C75 \\sim C73-C75A
 with sigma of 0.02
 C37-C75 \\sim C37-C75A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 8.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 8.8A
3. Others
 Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C65A)=Sof(H65A)=Sof(C33A)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(1)
 Sof(C65)=Sof(H65)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C67)=Sof(H67A)=
 Sof(H67B)=Sof(H67C)=FVAR(1)
 Sof(C34A)=Sof(C36A)=Sof(H36A)=Sof(C38A)=Sof(H38A)=Sof(C40A)=Sof(H40A)=
 Sof(C42A)=Sof(H42A)=Sof(C44A)=Sof(H44A)=1-FVAR(2)
 Sof(C34)=Sof(C36)=Sof(H36)=Sof(C38)=Sof(H38)=Sof(C40)=Sof(H40)=Sof(C42)=
 Sof(H42)=Sof(C44)=Sof(H44)=FVAR(2)
 Sof(C29A)=Sof(H29A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C63A)=
 Sof(H63D)=Sof(H63E)=Sof(H63F)=1-FVAR(3)
 Sof(C29)=Sof(H29)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C63)=Sof(H63A)=
 Sof(H63B)=Sof(H63C)=FVAR(3)
 Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C75A)=
 Sof(H75A)=1-FVAR(4)
 Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C75)=Sof(H75)=
 FVAR(4)
4.a Ternary CH refined with riding coordinates:
 C52(H52), C66(H66), C72(H72), C39(H39), C41(H41), C3(H3), C49(H49), C53(H53),
 C29(H29), C65(H65), C35(H35), C75(H75), C65A(H65A), C29A(H29A), C75A(H75A)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C14(H14), C16(H16), C18(H18), C20(H20), C22(H22), C24(H24),
 C26(H26), C28(H28), C30(H30), C32(H32), C36(H36), C38(H38), C40(H40), C42(H42),
  C44(H44), C46(H46), C48(H48), C50(H50), C58(H58), C60(H60), C62(H62),
 C68(H68), C70(H70), C74(H74), C76(H76), C19(H19), C5(H5), C45(H45), C23(H23),
 C47(H47), C51(H51), C55(H55), C36A(H36A), C38A(H38A), C40A(H40A), C42A(H42A),
 C44A(H44A)
4.c Fitted hexagon refined as free rotating group:
 C34(C36,C38,C40,C42,C44), C34A(C36A,C38A,C40A,C42A,C44A)
4.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C64(H64A,H64B,H64C), C21(H21A,H21B,H21C), C43(H43A,H43B,
 H43C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C13(H13A,H13B,H13C), C27(H27A,
 H27B,H27C), C7(H7A,H7B,H7C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C),
 C15(H15A,H15B,H15C), C61(H61A,H61B,H61C), C31(H31A,H31B,H31C), C63(H63A,H63B,
 H63C), C2(H2A,H2B,H2C), C33(H33A,H33B,H33C), C67(H67A,H67B,H67C), C17(H17A,
 H17B,H17C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C9(H9A,H9B,H9C),
 C73(H73A,H73B,H73C), C73(H73D,H73E,H73F), C37(H37A,H37B,H37C), C37(H37D,H37E,
 H37F), C67A(H67D,H67E,H67F), C33A(H33D,H33E,H33F), C31A(H31D,H31E,H31F),
 C63A(H63D,H63E,H63F)
;
_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 2.092
_oxdiff_exptl_absorpt_empirical_full_min 0.579
loop_
_space_group_symop_operation_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_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
Co1 Co 0.30972(5) 0.60298(5) 0.60741(4) 0.02152(17) Uani 1 1 d . U . . .
Co2 Co 0.25460(5) 0.82444(5) 0.33960(4) 0.02189(17) Uani 1 1 d . U . . .
Ti4 Ti 0.42767(7) 0.57339(6) 0.79834(5) 0.0251(2) Uani 1 1 d . U . . .
Ti6 Ti 0.33662(7) 0.40466(6) 0.68688(5) 0.0251(2) Uani 1 1 d . U . . .
Ti5 Ti 0.21417(6) 0.50747(6) 0.74641(5) 0.0227(2) Uani 1 1 d . U . . .
Ti2 Ti 0.10816(7) 0.89066(7) 0.16966(6) 0.0318(2) Uani 1 1 d . U . . .
Ti3 Ti 0.31475(7) 0.91323(7) 0.18435(6) 0.0319(2) Uani 1 1 d . U . . .
Ti1 Ti 0.25307(7) 1.04109(7) 0.28244(6) 0.0320(2) Uani 1 1 d . U . . .
P1 P 0.16373(9) 0.44200(9) 0.58163(7) 0.0232(3) Uani 1 1 d . U . . .
P4 P 0.10331(9) 0.92196(9) 0.32495(8) 0.0249(3) Uani 1 1 d . U . . .
P6 P 0.30255(9) 0.69542(9) 0.74848(7) 0.0229(3) Uani 1 1 d . U . . .
P3 P 0.48426(9) 0.54251(9) 0.66107(8) 0.0264(3) Uani 1 1 d D U . . .
P2 P 0.41906(9) 0.96058(9) 0.34707(8) 0.0248(3) Uani 1 1 d . U . . .
P5 P 0.19879(10) 0.73675(10) 0.18349(8) 0.0301(3) Uani 1 1 d . U . . .
O1 O 0.1997(2) 0.5161(2) 0.55388(19) 0.0252(7) Uani 1 1 d . U . . .
O4 O 0.3022(3) 0.6971(2) 0.6737(2) 0.0257(7) Uani 1 1 d . U . . .
O6 O 0.1494(3) 0.8588(2) 0.3595(2) 0.0262(7) Uani 1 1 d . U . . .
O8 O 0.3824(2) 0.8880(2) 0.3764(2) 0.0264(7) Uani 1 1 d . U . . .
O10 O 0.1341(2) 0.4710(2) 0.64625(19) 0.0253(7) Uani 1 1 d . U . . .
O12 O 0.3221(2) 0.5239(2) 0.71004(19) 0.0248(7) Uani 1 1 d . U . . .
O14 O 0.2210(2) 0.6302(2) 0.7514(2) 0.0254(7) Uani 1 1 d . U . . .
O16 O 0.3948(2) 0.6831(2) 0.7944(2) 0.0264(7) Uani 1 1 d . U . . .
O18 O 0.0531(3) 0.8878(2) 0.2456(2) 0.0295(8) Uani 1 1 d . U . . .
O20 O 0.1717(3) 1.0063(2) 0.3378(2) 0.0302(8) Uani 1 1 d . U . . .
O22 O 0.3493(3) 0.3002(2) 0.6715(2) 0.0284(7) Uani 1 1 d . U . . .
O24 O 0.3223(3) 0.5424(2) 0.83632(19) 0.0277(7) Uani 1 1 d . U . . .
O26 O 0.2311(3) 0.9158(3) 0.2428(2) 0.0297(8) Uani 1 1 d . U . . .
O28 O 0.4319(3) 0.4501(2) 0.6469(2) 0.0276(7) Uani 1 1 d . U . . .
O30 O 0.2203(3) 0.7307(3) 0.2597(2) 0.0303(8) Uani 1 1 d . U . . .
O32 O 0.2334(3) 0.3869(2) 0.5992(2) 0.0268(7) Uani 1 1 d . U . . .
O2 O 0.4183(3) 0.9310(3) 0.2708(2) 0.0293(8) Uani 1 1 d . U . . .
O17 O 0.3666(3) 1.0308(3) 0.3517(2) 0.0310(8) Uani 1 1 d . U . . .
O9 O 0.2400(3) 0.3922(2) 0.7365(2) 0.0303(8) Uani 1 1 d D U . . .
O19 O 0.4325(3) 0.5895(2) 0.6109(2) 0.0275(7) Uani 1 1 d . U . . .
O5 O 0.5077(3) 0.5866(2) 0.7388(2) 0.0289(7) Uani 1 1 d . U . . .
O21 O 0.4304(3) 0.4500(2) 0.7829(2) 0.0298(8) Uani 1 1 d D U . . .
O11 O 0.1126(3) 0.7706(3) 0.1561(2) 0.0326(8) Uani 1 1 d . U . . .
O23 O 0.1217(3) 0.4944(3) 0.7802(2) 0.0306(8) Uani 1 1 d . U . . .
O3 O 0.5181(3) 0.6108(3) 0.8792(2) 0.0336(8) Uani 1 1 d . U . . .
O25 O 0.1398(3) 1.0193(3) 0.1992(2) 0.0353(8) Uani 1 1 d . U . . .
O13 O 0.2810(3) 0.7889(3) 0.1691(2) 0.0335(8) Uani 1 1 d . U . . .
O27 O 0.1931(3) 0.9062(3) 0.1115(2) 0.0372(8) Uani 1 1 d . U . . .
O7 O 0.0006(3) 0.8736(3) 0.1027(2) 0.0372(9) Uani 1 1 d . U . . .
N1 N 0.2948(3) 0.6654(3) 0.5238(2) 0.0264(8) Uani 1 1 d . U . . .
N2 N 0.2722(3) 0.7531(3) 0.4174(2) 0.0265(8) Uani 1 1 d . U . . .
O29 O 0.3243(3) 1.0401(3) 0.2126(2) 0.0360(8) Uani 1 1 d . U . . .
O15 O 0.2655(3) 1.1483(3) 0.3198(3) 0.0407(9) Uani 1 1 d . U . . .
O31 O 0.3812(3) 0.9123(3) 0.1264(2) 0.0388(9) Uani 1 1 d D U . . .
C1 C 0.2102(4) 0.6691(4) 0.4846(3) 0.0280(9) Uani 1 1 d . U . . .
H1 H 0.157088 0.640861 0.493216 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6734(4) 1.0134(4) 0.4965(3) 0.0315(11) Uani 1 1 d . U . . .
H4 H 0.702285 0.995087 0.537461 0.038 Uiso 1 1 calc R U . . .
C6 C 0.0654(4) 0.3763(4) 0.5121(3) 0.0268(10) Uani 1 1 d . U . . .
C8 C 0.5377(4) 1.0060(4) 0.3990(3) 0.0284(10) Uani 1 1 d . U . . .
C10 C 0.2915(4) 0.7985(4) 0.7845(3) 0.0274(10) Uani 1 1 d . U . . .
C12 C 0.0156(4) 0.9390(4) 0.3645(3) 0.0303(10) Uani 1 1 d . U . . .
C14 C 0.5803(4) 0.9793(4) 0.4590(3) 0.0288(10) Uani 1 1 d . U . . .
H14 H 0.545603 0.937522 0.474515 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2001(4) 0.7135(4) 0.4320(3) 0.0286(9) Uani 1 1 d . U . . .
H16 H 0.139832 0.715747 0.405551 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0192(4) 0.4067(4) 0.4552(3) 0.0284(10) Uani 1 1 d . U . . .
H18 H 0.038704 0.464133 0.454210 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3558(4) 0.7490(4) 0.4561(3) 0.0309(9) Uani 1 1 d . U . . .
H20 H 0.408973 0.777041 0.447426 0.037 Uiso 1 1 calc R U . . .
C22 C 0.3659(4) 0.7048(4) 0.5085(3) 0.0314(9) Uani 1 1 d . U . . .
H22 H 0.426358 0.702542 0.534722 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7234(4) 1.0743(4) 0.4735(3) 0.0346(12) Uani 1 1 d . U . . .
H24 H 0.787181 1.097200 0.498569 0.042 Uiso 1 1 calc R U . . .
C26 C -0.0546(4) 0.3543(4) 0.4000(3) 0.0323(11) Uani 1 1 d . U . . .
H26 H -0.085709 0.376194 0.362038 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6817(4) 1.1021(4) 0.4144(3) 0.0351(11) Uani 1 1 d . U . . .
H28 H 0.716593 1.144304 0.399389 0.042 Uiso 1 1 calc R U . . .
C30 C -0.0830(4) 0.2707(4) 0.4001(3) 0.0343(11) Uani 1 1 d . U . . .
H30 H -0.133283 0.234857 0.362137 0.041 Uiso 1 1 calc R U . . .
C32 C 0.5891(4) 1.0682(4) 0.3773(3) 0.0342(11) Uani 1 1 d . U . . .
H32 H 0.560334 1.087486 0.336851 0.041 Uiso 1 1 calc R U . . .
C34 C 0.5950(3) 0.5456(4) 0.6499(3) 0.0289(14) Uani 0.615(6) 1 d DG U P A 1
C36 C 0.6771(4) 0.5850(4) 0.7039(2) 0.0327(14) Uani 0.615(6) 1 d DG U P A 1
H36 H 0.675912 0.607472 0.749771 0.039 Uiso 0.615(6) 1 calc R U P A 1
C38 C 0.7608(3) 0.5916(4) 0.6907(3) 0.0354(16) Uani 0.615(6) 1 d DG U P A 1
H38 H 0.816935 0.618575 0.727634 0.042 Uiso 0.615(6) 1 calc R U P A 1
C40 C 0.7625(3) 0.5588(4) 0.6236(3) 0.0324(16) Uani 0.615(6) 1 d DG U P A 1
H40 H 0.819799 0.563293 0.614642 0.039 Uiso 0.615(6) 1 calc R U P A 1
C42 C 0.6805(4) 0.5194(4) 0.5697(3) 0.0359(16) Uani 0.615(6) 1 d DG U P A 1
H42 H 0.681640 0.496908 0.523787 0.043 Uiso 0.615(6) 1 calc R U P A 1
C44 C 0.5967(3) 0.5128(4) 0.5828(3) 0.0346(14) Uani 0.615(6) 1 d DG U P A 1
H44 H 0.540615 0.485805 0.545923 0.042 Uiso 0.615(6) 1 calc R U P A 1
C46 C 0.0356(4) 0.2914(4) 0.5117(3) 0.0326(11) Uani 1 1 d . U . . .
H46 H 0.065922 0.269272 0.549813 0.039 Uiso 1 1 calc R U . . .
C48 C -0.0379(4) 0.2389(4) 0.4559(3) 0.0358(12) Uani 1 1 d . U . . .
H48 H -0.057269 0.181187 0.456005 0.043 Uiso 1 1 calc R U . . .
C50 C -0.0413(4) 0.9919(4) 0.3428(3) 0.0359(11) Uani 1 1 d . U . . .
H50 H -0.031161 1.022813 0.309030 0.043 Uiso 1 1 calc R U . . .
C52 C 0.3299(4) 0.5597(4) 0.9101(3) 0.0321(10) Uani 1 1 d . U . . .
H52 H 0.395992 0.566220 0.938164 0.039 Uiso 1 1 calc R U . . .
C54 C 0.1752(4) 0.6302(4) 0.1348(3) 0.0357(11) Uani 1 1 d . U . . .
C56 C 0.2723(5) 0.4858(4) 0.9263(4) 0.0423(14) Uani 1 1 d . U . . .
H56A H 0.206591 0.482238 0.903783 0.063 Uiso 1 1 calc R U . . .
H56B H 0.285626 0.494208 0.977481 0.063 Uiso 1 1 calc R U . . .
H56C H 0.287535 0.433463 0.908116 0.063 Uiso 1 1 calc R U . . .
C58 C 0.0013(4) 0.8964(4) 0.4154(3) 0.0344(11) Uani 1 1 d . U . . .
H58 H 0.039609 0.859868 0.430888 0.041 Uiso 1 1 calc R U . . .
C60 C 0.2430(4) 0.8132(4) 0.8310(3) 0.0362(11) Uani 1 1 d . U . . .
H60 H 0.214730 0.767667 0.846679 0.043 Uiso 1 1 calc R U . . .
C62 C 0.3308(4) 0.8664(4) 0.7621(3) 0.0365(11) Uani 1 1 d . U . . .
H62 H 0.364213 0.857322 0.730035 0.044 Uiso 1 1 calc R U . . .
C64 C 0.3039(5) 0.6416(4) 0.9300(3) 0.0413(14) Uani 1 1 d . U . . .
H64A H 0.343872 0.687158 0.919563 0.062 Uiso 1 1 calc R U . . .
H64B H 0.311549 0.653920 0.980567 0.062 Uiso 1 1 calc R U . . .
H64C H 0.239377 0.636871 0.902931 0.062 Uiso 1 1 calc R U . . .
C66 C 0.4052(4) 1.0977(4) 0.2101(4) 0.0392(11) Uani 1 1 d . U . . .
H66 H 0.458870 1.071106 0.222734 0.047 Uiso 1 1 calc R U . . .
C68 C -0.1127(4) 1.0004(4) 0.3695(4) 0.0403(12) Uani 1 1 d . U . . .
H68 H -0.152535 1.035235 0.352834 0.048 Uiso 1 1 calc R U . . .
C70 C 0.2754(5) 0.9608(4) 0.8326(4) 0.0396(12) Uani 1 1 d . U . . .
H70 H 0.270621 1.016312 0.849621 0.047 Uiso 1 1 calc R U . . .
C72 C -0.0943(4) 0.8306(5) 0.0702(4) 0.0428(12) Uani 1 1 d . U . . .
H72 H -0.111948 0.830117 0.018713 0.051 Uiso 1 1 calc R U . . .
C74 C -0.1259(4) 0.9581(4) 0.4207(4) 0.0403(12) Uani 1 1 d . U . . .
H74 H -0.174249 0.964513 0.439681 0.048 Uiso 1 1 calc R U . . .
C76 C 0.2015(5) 0.5690(4) 0.1699(4) 0.0420(12) Uani 1 1 d . U . . .
H76 H 0.231375 0.583987 0.219478 0.050 Uiso 1 1 calc R U . . .
C19 C 0.1301(5) 0.6063(5) 0.0622(4) 0.0432(12) Uani 1 1 d . U . . .
H19 H 0.109824 0.646862 0.037214 0.052 Uiso 1 1 calc R U . . .
C39 C 0.0867(5) 1.0730(4) 0.1649(4) 0.0420(12) Uani 1 1 d . U . . .
H39 H 0.046981 1.039936 0.116721 0.050 Uiso 1 1 calc R U . . .
C5 C -0.0686(4) 0.9065(4) 0.4442(4) 0.0390(12) Uani 1 1 d . U . . .
H5 H -0.076871 0.878068 0.479809 0.047 Uiso 1 1 calc R U . . .
C41 C 0.1765(5) 0.8971(5) 0.0367(3) 0.0420(12) Uani 1 1 d . U . . .
H41 H 0.237158 0.916305 0.029428 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6722(5) 0.6823(4) 0.8998(4) 0.0475(15) Uani 1 1 d . U . . .
H21A H 0.648100 0.716511 0.866991 0.071 Uiso 1 1 calc R U . . .
H21B H 0.685002 0.632888 0.873841 0.071 Uiso 1 1 calc R U . . .
H21C H 0.729276 0.716007 0.936028 0.071 Uiso 1 1 calc R U . . .
C43 C -0.1518(5) 0.8784(5) 0.1021(4) 0.0474(15) Uani 1 1 d . U . . .
H43A H -0.217318 0.851049 0.078626 0.071 Uiso 1 1 calc R U . . .
H43B H -0.139857 0.936437 0.096129 0.071 Uiso 1 1 calc R U . . .
H43C H -0.135697 0.878786 0.152559 0.071 Uiso 1 1 calc R U . . .
C11 C -0.1064(5) 0.7415(5) 0.0782(4) 0.0498(16) Uani 1 1 d . U . . .
H11A H -0.087299 0.740957 0.128512 0.075 Uiso 1 1 calc R U . . .
H11B H -0.068361 0.713331 0.055487 0.075 Uiso 1 1 calc R U . . .
H11C H -0.171444 0.711771 0.056032 0.075 Uiso 1 1 calc R U . . .
C45 C 0.2356(5) 0.8945(4) 0.8549(4) 0.0417(12) Uani 1 1 d . U . . .
H45 H 0.202511 0.904204 0.887129 0.050 Uiso 1 1 calc R U . . .
C23 C 0.3223(5) 0.9467(4) 0.7854(4) 0.0436(13) Uani 1 1 d . U . . .
H23 H 0.348857 0.992197 0.768744 0.052 Uiso 1 1 calc R U . . .
C47 C 0.1849(5) 0.4860(5) 0.1336(4) 0.0485(14) Uani 1 1 d . U . . .
H47 H 0.203050 0.444635 0.158432 0.058 Uiso 1 1 calc R U . . .
C3 C 0.3662(5) 0.2252(4) 0.6384(4) 0.0413(12) Uani 1 1 d . U . . .
H3 H 0.322574 0.204634 0.589105 0.050 Uiso 1 1 calc R U . . .
C49 C 0.2761(5) 1.2206(5) 0.3730(4) 0.0478(13) Uani 1 1 d . U . . .
H49 H 0.279260 1.271596 0.352527 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3571(5) 0.1585(4) 0.6791(4) 0.0466(15) Uani 1 1 d . U . . .
H25A H 0.403307 0.177498 0.726177 0.070 Uiso 1 1 calc R U . . .
H25B H 0.366729 0.106584 0.654270 0.070 Uiso 1 1 calc R U . . .
H25C H 0.295113 0.147570 0.683603 0.070 Uiso 1 1 calc R U . . .
C51 C 0.1418(5) 0.4633(5) 0.0612(4) 0.0499(14) Uani 1 1 d . U . . .
H51 H 0.131023 0.406793 0.036026 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3887(5) 1.1088(5) 0.1342(4) 0.0518(16) Uani 1 1 d . U . . .
H13A H 0.373051 1.053410 0.102019 0.078 Uiso 1 1 calc R U . . .
H13B H 0.444751 1.143481 0.130965 0.078 Uiso 1 1 calc R U . . .
H13C H 0.337628 1.136566 0.121207 0.078 Uiso 1 1 calc R U . . .
C53 C 0.6005(5) 0.6533(5) 0.9349(4) 0.0483(13) Uani 1 1 d . U . . .
H53 H 0.622014 0.612306 0.963177 0.058 Uiso 1 1 calc R U . . .
C27 C 0.0247(5) 1.0979(5) 0.2056(4) 0.0519(16) Uani 1 1 d . U . . .
H27A H 0.061751 1.124218 0.254809 0.078 Uiso 1 1 calc R U . . .
H27B H -0.020821 1.047662 0.203997 0.078 Uiso 1 1 calc R U . . .
H27C H -0.007362 1.138043 0.184639 0.078 Uiso 1 1 calc R U . . .
C55 C 0.1150(5) 0.5235(5) 0.0265(4) 0.0501(14) Uani 1 1 d . U . . .
H55 H 0.085276 0.508197 -0.023093 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1505(5) 1.1494(5) 0.1569(4) 0.0564(17) Uani 1 1 d . U . . .
H7A H 0.113644 1.181589 0.128796 0.085 Uiso 1 1 calc R U . . .
H7B H 0.192636 1.130467 0.133054 0.085 Uiso 1 1 calc R U . . .
H7C H 0.186422 1.185198 0.203601 0.085 Uiso 1 1 calc R U . . .
C57 C 0.1386(6) 0.8061(5) -0.0005(4) 0.0547(17) Uani 1 1 d . U . . .
H57A H 0.081833 0.784149 0.009449 0.082 Uiso 1 1 calc R U . . .
H57B H 0.184236 0.773790 0.016159 0.082 Uiso 1 1 calc R U . . .
H57C H 0.124883 0.800722 -0.051461 0.082 Uiso 1 1 calc R U . . .
C29 C 0.4840(6) 0.3986(6) 0.8201(4) 0.0291(14) Uani 0.681(9) 1 d D U P B 1
H29 H 0.457187 0.337998 0.795406 0.035 Uiso 0.681(9) 1 calc R U P B 1
C59 C 0.1147(5) 0.9519(5) 0.0078(4) 0.0510(16) Uani 1 1 d . U . . .
H59A H 0.106023 0.946106 -0.042646 0.076 Uiso 1 1 calc R U . . .
H59B H 0.142981 1.010848 0.032677 0.076 Uiso 1 1 calc R U . . .
H59C H 0.054651 0.934520 0.014553 0.076 Uiso 1 1 calc R U . . .
C15 C 0.4288(5) 1.1808(5) 0.2609(4) 0.0524(16) Uani 1 1 d . U . . .
H15A H 0.378111 1.209014 0.248401 0.079 Uiso 1 1 calc R U . . .
H15B H 0.485405 1.215968 0.258870 0.079 Uiso 1 1 calc R U . . .
H15C H 0.438460 1.171801 0.308789 0.079 Uiso 1 1 calc R U . . .
C61 C 0.5826(6) 0.7227(6) 0.9816(4) 0.066(2) Uani 1 1 d . U . . .
H61A H 0.640117 0.752350 1.019436 0.099 Uiso 1 1 calc R U . . .
H61B H 0.536526 0.699443 1.002238 0.099 Uiso 1 1 calc R U . . .
H61C H 0.559464 0.762336 0.954084 0.099 Uiso 1 1 calc R U . . .
C31 C 0.5805(6) 0.4248(6) 0.8166(5) 0.0369(19) Uani 0.681(9) 1 d D U P B 1
H31A H 0.606531 0.484578 0.839779 0.055 Uiso 0.681(9) 1 calc R U P B 1
H31B H 0.578295 0.416094 0.767084 0.055 Uiso 0.681(9) 1 calc R U P B 1
H31C H 0.619307 0.390809 0.840509 0.055 Uiso 0.681(9) 1 calc R U P B 1
C63 C 0.4815(8) 0.4104(7) 0.8948(5) 0.0371(19) Uani 0.681(9) 1 d D U P B 1
H63A H 0.517559 0.374917 0.919422 0.056 Uiso 0.681(9) 1 calc R U P B 1
H63B H 0.417440 0.394125 0.894234 0.056 Uiso 0.681(9) 1 calc R U P B 1
H63C H 0.507950 0.469641 0.919400 0.056 Uiso 0.681(9) 1 calc R U P B 1
C2 C 0.4678(6) 0.2476(5) 0.6375(5) 0.0622(18) Uani 1 1 d . U . . .
H2A H 0.473013 0.287174 0.606997 0.093 Uiso 1 1 calc R U . . .
H2B H 0.484565 0.196049 0.619314 0.093 Uiso 1 1 calc R U . . .
H2C H 0.509410 0.273490 0.685506 0.093 Uiso 1 1 calc R U . . .
C65 C 0.1780(7) 0.3048(6) 0.7222(6) 0.0296(15) Uani 0.602(8) 1 d D U P C 1
H65 H 0.175464 0.272182 0.675321 0.035 Uiso 0.602(8) 1 calc R U P C 1
C33 C 0.2272(8) 0.2643(7) 0.7787(6) 0.036(2) Uani 0.602(8) 1 d D U P C 1
H33A H 0.242832 0.302116 0.825108 0.055 Uiso 0.602(8) 1 calc R U P C 1
H33B H 0.283953 0.253872 0.770538 0.055 Uiso 0.602(8) 1 calc R U P C 1
H33C H 0.186908 0.210787 0.777063 0.055 Uiso 0.602(8) 1 calc R U P C 1
C67 C 0.0820(7) 0.3067(6) 0.7206(6) 0.035(2) Uani 0.602(8) 1 d D U P C 1
H67A H 0.043545 0.248962 0.705870 0.053 Uiso 0.602(8) 1 calc R U P C 1
H67B H 0.056784 0.339679 0.687106 0.053 Uiso 0.602(8) 1 calc R U P C 1
H67C H 0.082399 0.332572 0.767781 0.053 Uiso 0.602(8) 1 calc R U P C 1
C17 C 0.2011(6) 1.2128(6) 0.4028(5) 0.079(2) Uani 1 1 d . U . . .
H17A H 0.141983 1.200721 0.364865 0.118 Uiso 1 1 calc R U . . .
H17B H 0.208422 1.265697 0.436037 0.118 Uiso 1 1 calc R U . . .
H17C H 0.202144 1.166746 0.427688 0.118 Uiso 1 1 calc R U . . .
C69 C 0.3637(7) 1.2314(7) 0.4319(6) 0.092(3) Uani 1 1 d . U . . .
H69A H 0.356868 1.186408 0.457343 0.138 Uiso 1 1 calc R U . . .
H69B H 0.377157 1.286268 0.464428 0.138 Uiso 1 1 calc R U . . .
H69C H 0.414521 1.228736 0.412594 0.138 Uiso 1 1 calc R U . . .
C35 C 0.0336(4) 0.4957(5) 0.7888(4) 0.0430(12) Uani 1 1 d . U . . .
H35 H 0.021360 0.458979 0.821244 0.052 Uiso 1 1 calc R U . . .
C71 C 0.0333(6) 0.5869(6) 0.8190(5) 0.071(2) Uani 1 1 d . U . . .
H71A H 0.050878 0.623180 0.788957 0.106 Uiso 1 1 calc R U . . .
H71B H 0.077579 0.606250 0.866834 0.106 Uiso 1 1 calc R U . . .
H71C H -0.028639 0.589553 0.820432 0.106 Uiso 1 1 calc R U . . .
C9 C -0.0418(6) 0.4654(7) 0.7167(5) 0.079(2) Uani 1 1 d . U . . .
H9A H -0.101824 0.468044 0.722496 0.118 Uiso 1 1 calc R U . . .
H9B H -0.042995 0.407056 0.696318 0.118 Uiso 1 1 calc R U . . .
H9C H -0.028784 0.501528 0.685298 0.118 Uiso 1 1 calc R U . . .
C73 C 0.4345(6) 0.9030(5) 0.0263(4) 0.0551(14) Uani 1 1 d D U . . .
H73A H 0.382835 0.853793 0.002582 0.083 Uiso 0.563(12) 1 calc R U P D 1
H73B H 0.487481 0.895752 0.010824 0.083 Uiso 0.563(12) 1 calc R U P D 1
H73C H 0.416039 0.953844 0.014310 0.083 Uiso 0.563(12) 1 calc R U P D 1
H73D H 0.388213 0.934446 0.008863 0.083 Uiso 0.437(12) 1 calc R U P D 2
H73E H 0.438239 0.862863 -0.013455 0.083 Uiso 0.437(12) 1 calc R U P D 2
H73F H 0.494757 0.942450 0.050110 0.083 Uiso 0.437(12) 1 calc R U P D 2
C37 C 0.4926(5) 0.8332(5) 0.1233(4) 0.0546(14) Uani 1 1 d D U . . .
H37A H 0.528308 0.848345 0.173615 0.082 Uiso 0.563(12) 1 calc R U P D 1
H37B H 0.531427 0.815397 0.095799 0.082 Uiso 0.563(12) 1 calc R U P D 1
H37C H 0.438876 0.786824 0.114517 0.082 Uiso 0.563(12) 1 calc R U P D 1
H37D H 0.535364 0.883881 0.156260 0.082 Uiso 0.437(12) 1 calc R U P D 2
H37E H 0.524375 0.805789 0.093932 0.082 Uiso 0.437(12) 1 calc R U P D 2
H37F H 0.470812 0.794137 0.149807 0.082 Uiso 0.437(12) 1 calc R U P D 2
C75 C 0.4592(7) 0.9114(7) 0.1007(6) 0.0397(17) Uani 0.563(12) 1 d D U P D 1
H75 H 0.508756 0.963882 0.125324 0.048 Uiso 0.563(12) 1 calc R U P D 1
C67A C 0.2786(12) 0.2882(11) 0.8087(9) 0.035(3) Uani 0.398(8) 1 d D U P C 2
H67D H 0.310477 0.265839 0.777102 0.053 Uiso 0.398(8) 1 calc R U P C 2
H67E H 0.250306 0.242473 0.826619 0.053 Uiso 0.398(8) 1 calc R U P C 2
H67F H 0.323059 0.331621 0.848361 0.053 Uiso 0.398(8) 1 calc R U P C 2
C65A C 0.2052(9) 0.3260(8) 0.7691(7) 0.0304(17) Uani 0.398(8) 1 d D U P C 2
H65A H 0.173218 0.349489 0.801522 0.036 Uiso 0.398(8) 1 calc R U P C 2
C33A C 0.1345(11) 0.2646(10) 0.7049(8) 0.036(3) Uani 0.398(8) 1 d D U P C 2
H33D H 0.092052 0.294523 0.679021 0.055 Uiso 0.398(8) 1 calc R U P C 2
H33E H 0.099656 0.219865 0.719965 0.055 Uiso 0.398(8) 1 calc R U P C 2
H33F H 0.166111 0.239719 0.674105 0.055 Uiso 0.398(8) 1 calc R U P C 2
C34A C 0.5876(5) 0.5390(7) 0.6355(5) 0.0303(17) Uani 0.385(6) 1 d DG U P A 2
C36A C 0.5961(5) 0.5580(7) 0.5730(5) 0.0271(16) Uani 0.385(6) 1 d DG U P A 2
H36A H 0.547442 0.574329 0.541875 0.033 Uiso 0.385(6) 1 calc R U P A 2
C38A C 0.6760(6) 0.5529(7) 0.5560(4) 0.0271(18) Uani 0.385(6) 1 d DG U P A 2
H38A H 0.681822 0.565867 0.513284 0.033 Uiso 0.385(6) 1 calc R U P A 2
C40A C 0.7472(5) 0.5290(7) 0.6015(5) 0.034(2) Uani 0.385(6) 1 d DG U P A 2
H40A H 0.801767 0.525554 0.589881 0.040 Uiso 0.385(6) 1 calc R U P A 2
C42A C 0.7386(6) 0.5101(7) 0.6640(5) 0.039(2) Uani 0.385(6) 1 d DG U P A 2
H42A H 0.787333 0.493703 0.695071 0.046 Uiso 0.385(6) 1 calc R U P A 2
C44A C 0.6588(7) 0.5151(7) 0.6810(4) 0.0353(18) Uani 0.385(6) 1 d DG U P A 2
H44A H 0.652954 0.502165 0.723664 0.042 Uiso 0.385(6) 1 calc R U P A 2
C29A C 0.5234(12) 0.4367(12) 0.8203(8) 0.0305(18) Uani 0.319(9) 1 d D U P B 2
H29A H 0.571666 0.487028 0.822867 0.037 Uiso 0.319(9) 1 calc R U P B 2
C31A C 0.5424(14) 0.3596(12) 0.7810(10) 0.039(3) Uani 0.319(9) 1 d D U P B 2
H31D H 0.601083 0.350058 0.808521 0.059 Uiso 0.319(9) 1 calc R U P B 2
H31E H 0.545850 0.368252 0.735095 0.059 Uiso 0.319(9) 1 calc R U P B 2
H31F H 0.492410 0.310328 0.773908 0.059 Uiso 0.319(9) 1 calc R U P B 2
C63A C 0.5289(16) 0.4302(14) 0.8950(8) 0.036(3) Uani 0.319(9) 1 d D U P B 2
H63D H 0.481960 0.381210 0.893656 0.055 Uiso 0.319(9) 1 calc R U P B 2
H63E H 0.517838 0.481506 0.919662 0.055 Uiso 0.319(9) 1 calc R U P B 2
H63F H 0.590282 0.423694 0.920020 0.055 Uiso 0.319(9) 1 calc R U P B 2
C75A C 0.4084(9) 0.8582(9) 0.0751(7) 0.0401(19) Uani 0.437(12) 1 d D U P D 2
H75A H 0.357409 0.807089 0.049376 0.048 Uiso 0.437(12) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Co Co -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 '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
O1 Co1 O19 122.21(16) . . ?
O1 Co1 N1 91.38(17) . . ?
O4 Co1 O1 119.78(16) . . ?
O4 Co1 O19 116.98(17) . . ?
O4 Co1 N1 94.55(17) . . ?
O19 Co1 N1 94.30(16) . . ?
O6 Co2 N2 93.13(16) . . ?
O8 Co2 O6 126.80(16) . . ?
O8 Co2 N2 93.14(17) . . ?
O30 Co2 O6 113.50(17) . . ?
O30 Co2 O8 118.12(17) . . ?
O30 Co2 N2 96.49(18) . . ?
Ti6 Ti4 Ti5 60.32(3) . . ?
O12 Ti4 Ti6 39.61(11) . . ?
O12 Ti4 Ti5 39.14(10) . . ?
O12 Ti4 O24 78.20(15) . . ?
O12 Ti4 O21 78.39(16) . . ?
O16 Ti4 Ti6 126.84(12) . . ?
O16 Ti4 Ti5 82.13(11) . . ?
O16 Ti4 O12 87.43(15) . . ?
O16 Ti4 O24 87.63(15) . . ?
O16 Ti4 O21 165.57(17) . . ?
O24 Ti4 Ti6 85.52(12) . . ?
O24 Ti4 Ti5 39.54(11) . . ?
O24 Ti4 O21 86.89(16) . . ?
O5 Ti4 Ti6 81.83(12) . . ?
O5 Ti4 Ti5 126.68(12) . . ?
O5 Ti4 O12 87.69(16) . . ?
O5 Ti4 O16 94.51(16) . . ?
O5 Ti4 O24 165.63(17) . . ?
O5 Ti4 O21 87.62(16) . . ?
O21 Ti4 Ti6 39.33(11) . . ?
O21 Ti4 Ti5 85.15(12) . . ?
O3 Ti4 Ti6 137.64(14) . . ?
O3 Ti4 Ti5 138.00(14) . . ?
O3 Ti4 O12 175.60(18) . . ?
O3 Ti4 O16 95.51(18) . . ?
O3 Ti4 O24 98.61(18) . . ?
O3 Ti4 O5 95.32(18) . . ?
O3 Ti4 O21 98.51(18) . . ?
Ti4 Ti6 Ti5 59.94(3) . . ?
O12 Ti6 Ti4 38.89(11) . . ?
O12 Ti6 Ti5 39.05(10) . . ?
O12 Ti6 O9 77.68(15) . . ?
O22 Ti6 Ti4 139.16(14) . . ?
O22 Ti6 Ti5 138.88(13) . . ?
O22 Ti6 O12 176.80(17) . . ?
O22 Ti6 O28 95.63(17) . . ?
O22 Ti6 O32 94.85(17) . . ?
O22 Ti6 O9 99.99(17) . . ?
O22 Ti6 O21 99.61(17) . . ?
O28 Ti6 Ti4 81.46(12) . . ?
O28 Ti6 Ti5 125.45(12) . . ?
O28 Ti6 O12 86.62(15) . . ?
O28 Ti6 O9 164.17(17) . . ?
O28 Ti6 O21 88.08(16) . . ?
O32 Ti6 Ti4 125.97(12) . . ?
O32 Ti6 Ti5 81.28(11) . . ?
O32 Ti6 O12 87.23(15) . . ?
O32 Ti6 O28 94.52(16) . . ?
O32 Ti6 O9 86.72(16) . . ?
O32 Ti6 O21 164.98(16) . . ?
O9 Ti6 Ti4 85.05(12) . . ?
O9 Ti6 Ti5 39.13(11) . . ?
O21 Ti6 Ti4 39.82(11) . . ?
O21 Ti6 Ti5 85.16(11) . . ?
O21 Ti6 O12 78.15(15) . . ?
O21 Ti6 O9 86.82(16) . . ?
Ti4 Ti5 Ti6 59.74(3) . . ?
O10 Ti5 Ti4 125.52(11) . . ?
O10 Ti5 Ti6 81.43(11) . . ?
O10 Ti5 O12 86.99(15) . . ?
O10 Ti5 O14 94.63(15) . . ?
O10 Ti5 O24 164.62(16) . . ?
O10 Ti5 O9 87.34(16) . . ?
O12 Ti5 Ti4 38.68(11) . . ?
O12 Ti5 Ti6 39.32(11) . . ?
O12 Ti5 O24 77.87(15) . . ?
O12 Ti5 O9 78.44(15) . . ?
O14 Ti5 Ti4 81.09(11) . . ?
O14 Ti5 Ti6 125.41(11) . . ?
O14 Ti5 O12 86.27(15) . . ?
O14 Ti5 O24 87.12(16) . . ?
O14 Ti5 O9 164.46(16) . . ?
O24 Ti5 Ti4 39.65(11) . . ?
O24 Ti5 Ti6 85.11(11) . . ?
O9 Ti5 Ti4 85.23(12) . . ?
O9 Ti5 Ti6 39.63(11) . . ?
O9 Ti5 O24 87.02(16) . . ?
O23 Ti5 Ti4 139.96(14) . . ?
O23 Ti5 Ti6 141.18(14) . . ?
O23 Ti5 O10 94.35(17) . . ?
O23 Ti5 O12 178.63(19) . . ?
O23 Ti5 O14 93.34(17) . . ?
O23 Ti5 O24 100.81(17) . . ?
O23 Ti5 O9 101.89(18) . . ?
Ti3 Ti2 Ti1 60.47(4) . . ?
O18 Ti2 Ti3 126.85(12) . . ?
O18 Ti2 Ti1 82.14(12) . . ?
O18 Ti2 O26 87.86(16) . . ?
O18 Ti2 O11 94.19(17) . . ?
O18 Ti2 O25 88.20(17) . . ?
O18 Ti2 O27 166.06(18) . . ?
O26 Ti2 Ti3 39.20(12) . . ?
O26 Ti2 Ti1 39.43(12) . . ?
O26 Ti2 O25 77.63(16) . . ?
O26 Ti2 O27 78.56(16) . . ?
O11 Ti2 Ti3 81.72(12) . . ?
O11 Ti2 Ti1 126.49(12) . . ?
O11 Ti2 O26 87.28(17) . . ?
O11 Ti2 O25 164.63(17) . . ?
O11 Ti2 O27 88.31(18) . . ?
O25 Ti2 Ti3 84.70(12) . . ?
O25 Ti2 Ti1 38.82(11) . . ?
O27 Ti2 Ti3 39.98(12) . . ?
O27 Ti2 Ti1 85.35(13) . . ?
O27 Ti2 O25 85.88(18) . . ?
O7 Ti2 Ti3 139.07(14) . . ?
O7 Ti2 Ti1 138.12(16) . . ?
O7 Ti2 O18 94.06(18) . . ?
O7 Ti2 O26 176.63(19) . . ?
O7 Ti2 O11 95.34(19) . . ?
O7 Ti2 O25 99.65(19) . . ?
O7 Ti2 O27 99.37(18) . . ?
Ti2 Ti3 Ti1 60.29(4) . . ?
O26 Ti3 Ti2 39.01(11) . . ?
O26 Ti3 Ti1 39.35(12) . . ?
O26 Ti3 O27 78.37(16) . . ?
O26 Ti3 O29 78.57(16) . . ?
O2 Ti3 Ti2 127.54(12) . . ?
O2 Ti3 Ti1 81.69(12) . . ?
O2 Ti3 O26 88.63(16) . . ?
O2 Ti3 O13 95.52(17) . . ?
O2 Ti3 O27 166.15(18) . . ?
O2 Ti3 O29 85.84(17) . . ?
O13 Ti3 Ti2 81.59(12) . . ?
O13 Ti3 Ti1 125.91(12) . . ?
O13 Ti3 O26 86.80(17) . . ?
O13 Ti3 O27 88.56(18) . . ?
O13 Ti3 O29 165.28(17) . . ?
O27 Ti3 Ti2 39.98(12) . . ?
O27 Ti3 Ti1 85.20(14) . . ?
O27 Ti3 O29 86.91(18) . . ?
O29 Ti3 Ti2 85.96(12) . . ?
O29 Ti3 Ti1 39.70(12) . . ?
O31 Ti3 Ti2 136.26(15) . . ?
O31 Ti3 Ti1 139.99(16) . . ?
O31 Ti3 O26 175.00(18) . . ?
O31 Ti3 O2 96.17(18) . . ?
O31 Ti3 O13 94.10(19) . . ?
O31 Ti3 O27 96.73(19) . . ?
O31 Ti3 O29 100.33(19) . . ?
Ti2 Ti1 Ti3 59.25(4) . . ?
O20 Ti1 Ti2 80.16(12) . . ?
O20 Ti1 Ti3 123.41(12) . . ?
O20 Ti1 O26 85.03(16) . . ?
O20 Ti1 O25 88.02(17) . . ?
O20 Ti1 O29 163.21(18) . . ?
O26 Ti1 Ti2 38.47(11) . . ?
O26 Ti1 Ti3 38.58(11) . . ?
O26 Ti1 O29 78.31(17) . . ?
O17 Ti1 Ti2 124.71(13) . . ?
O17 Ti1 Ti3 80.78(13) . . ?
O17 Ti1 O20 94.46(16) . . ?
O17 Ti1 O26 86.40(16) . . ?
O17 Ti1 O25 163.74(19) . . ?
O17 Ti1 O29 86.65(17) . . ?
O25 Ti1 Ti2 39.95(12) . . ?
O25 Ti1 Ti3 84.44(14) . . ?
O25 Ti1 O26 77.80(17) . . ?
O25 Ti1 O29 86.43(17) . . ?
O29 Ti1 Ti2 85.44(13) . . ?
O29 Ti1 Ti3 40.21(12) . . ?
O15 Ti1 Ti2 139.85(15) . . ?
O15 Ti1 Ti3 145.77(15) . . ?
O15 Ti1 O20 90.68(19) . . ?
O15 Ti1 O26 175.63(19) . . ?
O15 Ti1 O17 94.75(19) . . ?
O15 Ti1 O25 101.29(19) . . ?
O15 Ti1 O29 105.9(2) . . ?
O1 P1 O10 111.5(2) . . ?
O1 P1 O32 112.6(2) . . ?
O1 P1 C6 107.0(2) . . ?
O10 P1 C6 109.1(2) . . ?
O32 P1 O10 110.3(2) . . ?
O32 P1 C6 106.2(2) . . ?
O6 P4 O18 112.6(2) . . ?
O6 P4 O20 112.0(2) . . ?
O6 P4 C12 106.6(2) . . ?
O18 P4 C12 106.3(2) . . ?
O20 P4 O18 110.1(2) . . ?
O20 P4 C12 108.9(3) . . ?
O4 P6 O14 113.2(2) . . ?
O4 P6 O16 111.9(2) . . ?
O4 P6 C10 105.0(2) . . ?
O14 P6 O16 110.7(2) . . ?
O14 P6 C10 108.0(2) . . ?
O16 P6 C10 107.6(2) . . ?
O28 P3 C34 109.2(3) . . ?
O28 P3 C34A 105.8(4) . . ?
O19 P3 O28 111.8(2) . . ?
O19 P3 O5 112.5(2) . . ?
O19 P3 C34 108.5(3) . . ?
O19 P3 C34A 103.3(3) . . ?
O5 P3 O28 110.8(2) . . ?
O5 P3 C34 103.6(3) . . ?
O5 P3 C34A 112.3(4) . . ?
O8 P2 O2 112.2(2) . . ?
O8 P2 O17 112.0(2) . . ?
O8 P2 C8 108.5(2) . . ?
O2 P2 C8 106.2(2) . . ?
O17 P2 O2 110.4(2) . . ?
O17 P2 C8 107.2(2) . . ?
O30 P5 O11 113.6(2) . . ?
O30 P5 O13 112.6(2) . . ?
O30 P5 C54 104.8(3) . . ?
O11 P5 C54 107.6(3) . . ?
O13 P5 O11 109.6(2) . . ?
O13 P5 C54 108.3(3) . . ?
P1 O1 Co1 123.3(2) . . ?
P6 O4 Co1 124.5(2) . . ?
P4 O6 Co2 123.0(2) . . ?
P2 O8 Co2 122.7(2) . . ?
P1 O10 Ti5 126.9(2) . . ?
Ti4 O12 Ti6 101.49(16) . . ?
Ti4 O12 Ti5 102.18(17) . . ?
Ti5 O12 Ti6 101.63(16) . . ?
P6 O14 Ti5 126.2(2) . . ?
P6 O16 Ti4 125.5(2) . . ?
P4 O18 Ti2 126.6(2) . . ?
P4 O20 Ti1 128.8(3) . . ?
C3 O22 Ti6 159.8(4) . . ?
Ti5 O24 Ti4 100.81(16) . . ?
C52 O24 Ti4 124.7(3) . . ?
C52 O24 Ti5 133.4(3) . . ?
Ti2 O26 Ti3 101.79(18) . . ?
Ti2 O26 Ti1 102.11(17) . . ?
Ti3 O26 Ti1 102.07(17) . . ?
P3 O28 Ti6 127.4(2) . . ?
P5 O30 Co2 125.6(2) . . ?
P1 O32 Ti6 127.6(2) . . ?
P2 O2 Ti3 127.0(2) . . ?
P2 O17 Ti1 128.2(3) . . ?
Ti5 O9 Ti6 101.24(17) . . ?
C65 O9 Ti6 117.2(4) . . ?
C65 O9 Ti5 132.1(4) . . ?
C65A O9 Ti6 132.9(6) . . ?
C65A O9 Ti5 125.2(6) . . ?
P3 O19 Co1 121.9(2) . . ?
P3 O5 Ti4 126.6(2) . . ?
Ti6 O21 Ti4 100.85(16) . . ?
C29 O21 Ti4 136.3(5) . . ?
C29 O21 Ti6 122.7(4) . . ?
C29A O21 Ti4 112.4(8) . . ?
C29A O21 Ti6 135.7(7) . . ?
P5 O11 Ti2 125.8(2) . . ?
C35 O23 Ti5 161.1(4) . . ?
C53 O3 Ti4 166.0(4) . . ?
Ti1 O25 Ti2 101.23(17) . . ?
C39 O25 Ti2 125.0(4) . . ?
C39 O25 Ti1 133.8(4) . . ?
P5 O13 Ti3 126.1(3) . . ?
Ti2 O27 Ti3 100.03(18) . . ?
C41 O27 Ti2 132.7(4) . . ?
C41 O27 Ti3 126.0(4) . . ?
C72 O7 Ti2 150.8(4) . . ?
C1 N1 Co1 120.3(4) . . ?
C22 N1 Co1 122.9(4) . . ?
C22 N1 C1 116.8(5) . . ?
C16 N2 Co2 120.9(4) . . ?
C16 N2 C20 117.2(5) . . ?
C20 N2 Co2 121.8(4) . . ?
Ti1 O29 Ti3 100.08(17) . . ?
C66 O29 Ti3 117.8(4) . . ?
C66 O29 Ti1 132.7(4) . . ?
C49 O15 Ti1 157.4(4) . . ?
C75 O31 Ti3 160.6(5) . . ?
C75A O31 Ti3 144.5(6) . . ?
N1 C1 H1 119.7 . . ?
N1 C1 C16 120.7(5) . . ?
C16 C1 H1 119.7 . . ?
C14 C4 H4 120.4 . . ?
C24 C4 H4 120.4 . . ?
C24 C4 C14 119.3(6) . . ?
C18 C6 P1 121.4(4) . . ?
C46 C6 P1 120.4(4) . . ?
C46 C6 C18 118.1(5) . . ?
C14 C8 P2 121.9(4) . . ?
C14 C8 C32 119.2(5) . . ?
C32 C8 P2 118.8(4) . . ?
C60 C10 P6 123.6(5) . . ?
C60 C10 C62 118.3(6) . . ?
C62 C10 P6 118.1(4) . . ?
C50 C12 P4 121.1(5) . . ?
C50 C12 C58 118.5(5) . . ?
C58 C12 P4 120.4(4) . . ?
C4 C14 C8 120.6(6) . . ?
C4 C14 H14 119.7 . . ?
C8 C14 H14 119.7 . . ?
N2 C16 C1 121.9(5) . . ?
N2 C16 H16 119.0 . . ?
C1 C16 H16 119.0 . . ?
C6 C18 H18 119.5 . . ?
C26 C18 C6 121.0(5) . . ?
C26 C18 H18 119.5 . . ?
N2 C20 H20 119.6 . . ?
N2 C20 C22 120.9(5) . . ?
C22 C20 H20 119.6 . . ?
N1 C22 C20 122.5(5) . . ?
N1 C22 H22 118.8 . . ?
C20 C22 H22 118.8 . . ?
C4 C24 H24 119.6 . . ?
C28 C24 C4 120.8(6) . . ?
C28 C24 H24 119.6 . . ?
C18 C26 H26 119.9 . . ?
C30 C26 C18 120.3(5) . . ?
C30 C26 H26 119.9 . . ?
C24 C28 H28 120.1 . . ?
C24 C28 C32 119.8(6) . . ?
C32 C28 H28 120.1 . . ?
C26 C30 H30 120.1 . . ?
C26 C30 C48 119.8(6) . . ?
C48 C30 H30 120.1 . . ?
C8 C32 H32 119.8 . . ?
C28 C32 C8 120.3(6) . . ?
C28 C32 H32 119.8 . . ?
C36 C34 P3 122.4(3) . . ?
C36 C34 C44 120.0 . . ?
C44 C34 P3 117.4(3) . . ?
C34 C36 H36 120.0 . . ?
C34 C36 C38 120.0 . . ?
C38 C36 H36 120.0 . . ?
C36 C38 H38 120.0 . . ?
C36 C38 C40 120.0 . . ?
C40 C38 H38 120.0 . . ?
C38 C40 H40 120.0 . . ?
C42 C40 C38 120.0 . . ?
C42 C40 H40 120.0 . . ?
C40 C42 H42 120.0 . . ?
C40 C42 C44 120.0 . . ?
C44 C42 H42 120.0 . . ?
C34 C44 H44 120.0 . . ?
C42 C44 C34 120.0 . . ?
C42 C44 H44 120.0 . . ?
C6 C46 H46 119.7 . . ?
C48 C46 C6 120.6(5) . . ?
C48 C46 H46 119.7 . . ?
C30 C48 C46 120.2(6) . . ?
C30 C48 H48 119.9 . . ?
C46 C48 H48 119.9 . . ?
C12 C50 H50 119.5 . . ?
C68 C50 C12 121.1(6) . . ?
C68 C50 H50 119.5 . . ?
O24 C52 H52 107.9 . . ?
O24 C52 C56 110.2(5) . . ?
O24 C52 C64 110.0(5) . . ?
C56 C52 H52 107.9 . . ?
C64 C52 H52 107.9 . . ?
C64 C52 C56 112.7(5) . . ?
C76 C54 P5 119.6(5) . . ?
C76 C54 C19 118.4(6) . . ?
C19 C54 P5 122.0(5) . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C12 C58 H58 119.6 . . ?
C12 C58 C5 120.8(6) . . ?
C5 C58 H58 119.6 . . ?
C10 C60 H60 120.0 . . ?
C10 C60 C45 120.1(6) . . ?
C45 C60 H60 120.0 . . ?
C10 C62 H62 119.3 . . ?
C23 C62 C10 121.4(6) . . ?
C23 C62 H62 119.3 . . ?
C52 C64 H64A 109.5 . . ?
C52 C64 H64B 109.5 . . ?
C52 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O29 C66 H66 108.0 . . ?
O29 C66 C13 108.7(5) . . ?
O29 C66 C15 112.7(6) . . ?
C13 C66 H66 108.0 . . ?
C15 C66 H66 108.0 . . ?
C15 C66 C13 111.2(6) . . ?
C50 C68 H68 120.1 . . ?
C50 C68 C74 119.9(6) . . ?
C74 C68 H68 120.1 . . ?
C45 C70 H70 120.2 . . ?
C45 C70 C23 119.6(6) . . ?
C23 C70 H70 120.2 . . ?
O7 C72 H72 108.5 . . ?
O7 C72 C43 108.6(6) . . ?
O7 C72 C11 109.3(5) . . ?
C43 C72 H72 108.5 . . ?
C11 C72 H72 108.5 . . ?
C11 C72 C43 113.3(6) . . ?
C68 C74 H74 120.0 . . ?
C5 C74 C68 119.9(6) . . ?
C5 C74 H74 120.0 . . ?
C54 C76 H76 119.5 . . ?
C54 C76 C47 120.9(7) . . ?
C47 C76 H76 119.5 . . ?
C54 C19 H19 120.0 . . ?
C55 C19 C54 120.0(7) . . ?
C55 C19 H19 120.0 . . ?
O25 C39 H39 108.2 . . ?
O25 C39 C27 109.6(5) . . ?
O25 C39 C7 110.5(5) . . ?
C27 C39 H39 108.2 . . ?
C27 C39 C7 112.1(6) . . ?
C7 C39 H39 108.2 . . ?
C58 C5 H5 120.1 . . ?
C74 C5 C58 119.8(6) . . ?
C74 C5 H5 120.1 . . ?
O27 C41 H41 107.8 . . ?
O27 C41 C57 110.0(5) . . ?
O27 C41 C59 110.9(6) . . ?
C57 C41 H41 107.8 . . ?
C57 C41 C59 112.3(6) . . ?
C59 C41 H41 107.8 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C53 C21 H21A 109.5 . . ?
C53 C21 H21B 109.5 . . ?
C53 C21 H21C 109.5 . . ?
C72 C43 H43A 109.5 . . ?
C72 C43 H43B 109.5 . . ?
C72 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C72 C11 H11A 109.5 . . ?
C72 C11 H11B 109.5 . . ?
C72 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C60 C45 H45 119.6 . . ?
C70 C45 C60 120.8(6) . . ?
C70 C45 H45 119.6 . . ?
C62 C23 H23 120.1 . . ?
C70 C23 C62 119.9(6) . . ?
C70 C23 H23 120.1 . . ?
C76 C47 H47 119.9 . . ?
C51 C47 C76 120.2(7) . . ?
C51 C47 H47 119.9 . . ?
O22 C3 H3 110.1 . . ?
O22 C3 C25 111.0(5) . . ?
O22 C3 C2 106.7(5) . . ?
C25 C3 H3 110.1 . . ?
C25 C3 C2 108.9(6) . . ?
C2 C3 H3 110.1 . . ?
O15 C49 H49 109.2 . . ?
O15 C49 C17 112.4(6) . . ?
O15 C49 C69 109.2(6) . . ?
C17 C49 H49 109.2 . . ?
C17 C49 C69 107.5(8) . . ?
C69 C49 H49 109.2 . . ?
C3 C25 H25A 109.5 . . ?
C3 C25 H25B 109.5 . . ?
C3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C47 C51 H51 120.5 . . ?
C55 C51 C47 119.0(7) . . ?
C55 C51 H51 120.5 . . ?
C66 C13 H13A 109.5 . . ?
C66 C13 H13B 109.5 . . ?
C66 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C53 C21 106.2(6) . . ?
O3 C53 H53 108.8 . . ?
O3 C53 C61 110.0(6) . . ?
C21 C53 H53 108.8 . . ?
C61 C53 C21 114.2(6) . . ?
C61 C53 H53 108.8 . . ?
C39 C27 H27A 109.5 . . ?
C39 C27 H27B 109.5 . . ?
C39 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C55 H55 119.3 . . ?
C51 C55 C19 121.4(7) . . ?
C51 C55 H55 119.3 . . ?
C39 C7 H7A 109.5 . . ?
C39 C7 H7B 109.5 . . ?
C39 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C41 C57 H57A 109.5 . . ?
C41 C57 H57B 109.5 . . ?
C41 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O21 C29 H29 109.1 . . ?
O21 C29 C31 106.5(7) . . ?
O21 C29 C63 110.2(7) . . ?
C31 C29 H29 109.1 . . ?
C63 C29 H29 109.1 . . ?
C63 C29 C31 112.7(8) . . ?
C41 C59 H59A 109.5 . . ?
C41 C59 H59B 109.5 . . ?
C41 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C66 C15 H15A 109.5 . . ?
C66 C15 H15B 109.5 . . ?
C66 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C53 C61 H61A 109.5 . . ?
C53 C61 H61B 109.5 . . ?
C53 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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 . . ?
C29 C63 H63A 109.5 . . ?
C29 C63 H63B 109.5 . . ?
C29 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O9 C65 H65 108.3 . . ?
C33 C65 O9 104.9(8) . . ?
C33 C65 H65 108.3 . . ?
C67 C65 O9 113.1(7) . . ?
C67 C65 H65 108.3 . . ?
C67 C65 C33 113.6(8) . . ?
C65 C33 H33A 109.5 . . ?
C65 C33 H33B 109.5 . . ?
C65 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C49 C17 H17A 109.5 . . ?
C49 C17 H17B 109.5 . . ?
C49 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C49 C69 H69A 109.5 . . ?
C49 C69 H69B 109.5 . . ?
C49 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O23 C35 H35 110.2 . . ?
O23 C35 C71 108.7(6) . . ?
O23 C35 C9 109.5(6) . . ?
C71 C35 H35 110.2 . . ?
C9 C35 H35 110.2 . . ?
C9 C35 C71 107.9(7) . . ?
C35 C71 H71A 109.5 . . ?
C35 C71 H71B 109.5 . . ?
C35 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C35 C9 H9A 109.5 . . ?
C35 C9 H9B 109.5 . . ?
C35 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H73D C73 H73E 109.5 . . ?
H73D C73 H73F 109.5 . . ?
H73E C73 H73F 109.5 . . ?
C75 C73 H73A 109.5 . . ?
C75 C73 H73B 109.5 . . ?
C75 C73 H73C 109.5 . . ?
C75A C73 H73D 109.5 . . ?
C75A C73 H73E 109.5 . . ?
C75A C73 H73F 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H37D C37 H37E 109.5 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 109.5 . . ?
C75 C37 H37A 109.5 . . ?
C75 C37 H37B 109.5 . . ?
C75 C37 H37C 109.5 . . ?
C75A C37 H37D 109.5 . . ?
C75A C37 H37E 109.5 . . ?
C75A C37 H37F 109.5 . . ?
O31 C75 C37 102.7(7) . . ?
O31 C75 H75 109.8 . . ?
C73 C75 O31 112.6(8) . . ?
C73 C75 C37 111.8(8) . . ?
C73 C75 H75 109.8 . . ?
C37 C75 H75 109.8 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C65A C67A H67D 109.5 . . ?
C65A C67A H67E 109.5 . . ?
C65A C67A H67F 109.5 . . ?
O9 C65A C67A 113.7(11) . . ?
O9 C65A H65A 109.4 . . ?
O9 C65A C33A 100.8(10) . . ?
C67A C65A H65A 109.4 . . ?
C67A C65A C33A 113.7(13) . . ?
C33A C65A H65A 109.4 . . ?
C65A C33A H33D 109.5 . . ?
C65A C33A H33E 109.5 . . ?
C65A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C36A C34A P3 122.8(5) . . ?
C36A C34A C44A 120.0 . . ?
C44A C34A P3 117.2(5) . . ?
C34A C36A H36A 120.0 . . ?
C38A C36A C34A 120.0 . . ?
C38A C36A H36A 120.0 . . ?
C36A C38A H38A 120.0 . . ?
C36A C38A C40A 120.0 . . ?
C40A C38A H38A 120.0 . . ?
C38A C40A H40A 120.0 . . ?
C38A C40A C42A 120.0 . . ?
C42A C40A H40A 120.0 . . ?
C40A C42A H42A 120.0 . . ?
C44A C42A C40A 120.0 . . ?
C44A C42A H42A 120.0 . . ?
C34A C44A H44A 120.0 . . ?
C42A C44A C34A 120.0 . . ?
C42A C44A H44A 120.0 . . ?
O21 C29A H29A 108.2 . . ?
O21 C29A C31A 111.5(13) . . ?
O21 C29A C63A 109.4(13) . . ?
C31A C29A H29A 108.2 . . ?
C31A C29A C63A 111.1(15) . . ?
C63A C29A H29A 108.2 . . ?
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 . . ?
C29A C63A H63D 109.5 . . ?
C29A C63A H63E 109.5 . . ?
C29A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
O31 C75A C37 102.3(8) . . ?
O31 C75A H75A 110.5 . . ?
C73 C75A O31 111.4(10) . . ?
C73 C75A C37 111.4(9) . . ?
C73 C75A H75A 110.5 . . ?
C37 C75A H75A 110.5 . . ?
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
Co1 O1 1.933(4) . ?
Co1 O4 1.927(4) . ?
Co1 O19 1.942(4) . ?
Co1 N1 2.105(4) . ?
Co2 O6 1.945(4) . ?
Co2 O8 1.941(4) . ?
Co2 O30 1.926(4) . ?
Co2 N2 2.106(4) . ?
Ti4 Ti6 3.1031(15) . ?
Ti4 Ti5 3.1094(13) . ?
Ti4 O12 1.988(4) . ?
Ti4 O16 1.979(4) . ?
Ti4 O24 2.020(4) . ?
Ti4 O5 1.972(4) . ?
Ti4 O21 2.023(4) . ?
Ti4 O3 1.762(4) . ?
Ti6 Ti5 3.1213(13) . ?
Ti6 O12 2.019(4) . ?
Ti6 O22 1.761(4) . ?
Ti6 O28 1.973(4) . ?
Ti6 O32 1.968(4) . ?
Ti6 O9 2.030(4) . ?
Ti6 O21 2.003(4) . ?
Ti5 O10 1.985(4) . ?
Ti5 O12 2.008(4) . ?
Ti5 O14 1.999(4) . ?
Ti5 O24 2.015(4) . ?
Ti5 O9 2.008(4) . ?
Ti5 O23 1.753(4) . ?
Ti2 Ti3 3.0868(14) . ?
Ti2 Ti1 3.1197(16) . ?
Ti2 O18 1.964(4) . ?
Ti2 O26 1.985(4) . ?
Ti2 O11 1.976(4) . ?
Ti2 O25 2.042(4) . ?
Ti2 O27 2.014(4) . ?
Ti2 O7 1.773(4) . ?
Ti3 Ti1 3.1253(17) . ?
Ti3 O26 1.993(4) . ?
Ti3 O2 1.955(4) . ?
Ti3 O13 1.980(4) . ?
Ti3 O27 2.014(4) . ?
Ti3 O29 2.049(5) . ?
Ti3 O31 1.770(4) . ?
Ti1 O20 1.986(4) . ?
Ti1 O26 2.026(4) . ?
Ti1 O17 1.975(4) . ?
Ti1 O25 1.994(4) . ?
Ti1 O29 2.028(4) . ?
Ti1 O15 1.764(5) . ?
P1 O1 1.514(4) . ?
P1 O10 1.540(4) . ?
P1 O32 1.539(4) . ?
P1 C6 1.788(6) . ?
P4 O6 1.522(4) . ?
P4 O18 1.535(4) . ?
P4 O20 1.531(4) . ?
P4 C12 1.804(6) . ?
P6 O4 1.521(4) . ?
P6 O14 1.533(4) . ?
P6 O16 1.540(4) . ?
P6 C10 1.800(6) . ?
P3 O28 1.538(4) . ?
P3 O19 1.519(4) . ?
P3 O5 1.535(4) . ?
P3 C34 1.791(4) . ?
P3 C34A 1.828(6) . ?
P2 O8 1.518(4) . ?
P2 O2 1.539(4) . ?
P2 O17 1.538(4) . ?
P2 C8 1.795(6) . ?
P5 O30 1.511(4) . ?
P5 O11 1.537(4) . ?
P5 O13 1.537(4) . ?
P5 C54 1.793(7) . ?
O22 C3 1.415(8) . ?
O24 C52 1.443(7) . ?
O9 C65 1.521(10) . ?
O9 C65A 1.467(12) . ?
O21 C29 1.446(8) . ?
O21 C29A 1.504(14) . ?
O23 C35 1.431(7) . ?
O3 C53 1.419(8) . ?
O25 C39 1.446(7) . ?
O27 C41 1.442(8) . ?
O7 C72 1.428(8) . ?
N1 C1 1.348(7) . ?
N1 C22 1.322(7) . ?
N2 C16 1.329(7) . ?
N2 C20 1.334(7) . ?
O29 C66 1.456(7) . ?
O15 C49 1.425(9) . ?
O31 C75 1.450(11) . ?
O31 C75A 1.462(13) . ?
C1 H1 0.9500 . ?
C1 C16 1.379(8) . ?
C4 H4 0.9500 . ?
C4 C14 1.391(8) . ?
C4 C24 1.385(9) . ?
C6 C18 1.396(8) . ?
C6 C46 1.396(8) . ?
C8 C14 1.393(8) . ?
C8 C32 1.395(8) . ?
C10 C60 1.381(8) . ?
C10 C62 1.385(8) . ?
C12 C50 1.387(8) . ?
C12 C58 1.389(8) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C18 C26 1.387(8) . ?
C20 H20 0.9500 . ?
C20 C22 1.374(8) . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C24 C28 1.384(9) . ?
C26 H26 0.9500 . ?
C26 C30 1.375(9) . ?
C28 H28 0.9500 . ?
C28 C32 1.385(8) . ?
C30 H30 0.9500 . ?
C30 C48 1.387(8) . ?
C32 H32 0.9500 . ?
C34 C36 1.3900 . ?
C34 C44 1.3900 . ?
C36 H36 0.9500 . ?
C36 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C44 1.3900 . ?
C44 H44 0.9500 . ?
C46 H46 0.9500 . ?
C46 C48 1.391(9) . ?
C48 H48 0.9500 . ?
C50 H50 0.9500 . ?
C50 C68 1.383(9) . ?
C52 H52 1.0000 . ?
C52 C56 1.520(9) . ?
C52 C64 1.506(9) . ?
C54 C76 1.383(9) . ?
C54 C19 1.394(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C5 1.391(9) . ?
C60 H60 0.9500 . ?
C60 C45 1.390(9) . ?
C62 H62 0.9500 . ?
C62 C23 1.377(9) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 H66 1.0000 . ?
C66 C13 1.534(9) . ?
C66 C15 1.493(10) . ?
C68 H68 0.9500 . ?
C68 C74 1.384(10) . ?
C70 H70 0.9500 . ?
C70 C45 1.367(9) . ?
C70 C23 1.372(9) . ?
C72 H72 1.0000 . ?
C72 C43 1.501(10) . ?
C72 C11 1.494(10) . ?
C74 H74 0.9500 . ?
C74 C5 1.382(9) . ?
C76 H76 0.9500 . ?
C76 C47 1.390(10) . ?
C19 H19 0.9500 . ?
C19 C55 1.386(10) . ?
C39 H39 1.0000 . ?
C39 C27 1.503(10) . ?
C39 C7 1.524(10) . ?
C5 H5 0.9500 . ?
C41 H41 1.0000 . ?
C41 C57 1.498(11) . ?
C41 C59 1.501(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C53 1.533(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C45 H45 0.9500 . ?
C23 H23 0.9500 . ?
C47 H47 0.9500 . ?
C47 C51 1.385(10) . ?
C3 H3 1.0000 . ?
C3 C25 1.492(9) . ?
C3 C2 1.561(10) . ?
C49 H49 1.0000 . ?
C49 C17 1.453(11) . ?
C49 C69 1.495(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C55 1.368(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C61 1.483(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C55 H55 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C31 1.512(11) . ?
C29 C63 1.507(11) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C65 H65 1.0000 . ?
C65 C33 1.511(13) . ?
C65 C67 1.489(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C71 1.534(11) . ?
C35 C9 1.531(11) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 H73D 0.9800 . ?
C73 H73E 0.9800 . ?
C73 H73F 0.9800 . ?
C73 C75 1.424(12) . ?
C73 C75A 1.433(14) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 H37D 0.9800 . ?
C37 H37E 0.9800 . ?
C37 H37F 0.9800 . ?
C37 C75 1.565(12) . ?
C37 C75A 1.562(14) . ?
C75 H75 1.0000 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C67A C65A 1.495(16) . ?
C65A H65A 1.0000 . ?
C65A C33A 1.516(16) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A C36A 1.3900 . ?
C34A C44A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C38A 1.3900 . ?
C38A H38A 0.9500 . ?
C38A C40A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C42A 1.3900 . ?
C42A H42A 0.9500 . ?
C42A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C29A H29A 1.0000 . ?
C29A C31A 1.511(17) . ?
C29A C63A 1.516(17) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C75A H75A 1.0000 . ?
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
Co1 N1 C1 C16 176.7(4) . . . . ?
Co1 N1 C22 C20 -176.6(5) . . . . ?
Co2 N2 C16 C1 -177.5(4) . . . . ?
Co2 N2 C20 C22 177.4(5) . . . . ?
Ti4 Ti6 O22 C3 -116.5(11) . . . . ?
Ti4 Ti5 O23 C35 134.3(12) . . . . ?
Ti4 O24 C52 C56 -140.6(4) . . . . ?
Ti4 O24 C52 C64 94.4(5) . . . . ?
Ti4 O21 C29 C31 -68.2(8) . . . . ?
Ti4 O21 C29 C63 54.3(10) . . . . ?
Ti4 O21 C29A C31A -149.2(12) . . . . ?
Ti4 O21 C29A C63A 87.4(14) . . . . ?
Ti4 O3 C53 C21 -24(2) . . . . ?
Ti4 O3 C53 C61 99.6(18) . . . . ?
Ti6 Ti4 O3 C53 116.1(18) . . . . ?
Ti6 Ti5 O23 C35 -122.4(12) . . . . ?
Ti6 O22 C3 C25 179.6(9) . . . . ?
Ti6 O22 C3 C2 61.1(14) . . . . ?
Ti6 O9 C65 C33 91.1(7) . . . . ?
Ti6 O9 C65 C67 -144.6(7) . . . . ?
Ti6 O9 C65A C67A 39.1(15) . . . . ?
Ti6 O9 C65A C33A -82.9(11) . . . . ?
Ti6 O21 C29 C31 105.9(7) . . . . ?
Ti6 O21 C29 C63 -131.6(6) . . . . ?
Ti6 O21 C29A C31A -14(2) . . . . ?
Ti6 O21 C29A C63A -137.1(11) . . . . ?
Ti5 Ti4 O3 C53 -147.1(17) . . . . ?
Ti5 Ti6 O22 C3 144.2(11) . . . . ?
Ti5 O24 C52 C56 53.4(6) . . . . ?
Ti5 O24 C52 C64 -71.5(6) . . . . ?
Ti5 O9 C65 C33 -129.5(6) . . . . ?
Ti5 O9 C65 C67 -5.2(11) . . . . ?
Ti5 O9 C65A C67A -129.5(10) . . . . ?
Ti5 O9 C65A C33A 108.5(10) . . . . ?
Ti5 O23 C35 C71 -73.9(14) . . . . ?
Ti5 O23 C35 C9 43.7(16) . . . . ?
Ti2 Ti3 O31 C75 -169.5(16) . . . . ?
Ti2 Ti3 O31 C75A -75.8(10) . . . . ?
Ti2 Ti1 O15 C49 114.1(10) . . . . ?
Ti2 O25 C39 C27 98.6(6) . . . . ?
Ti2 O25 C39 C7 -137.4(5) . . . . ?
Ti2 O27 C41 C57 -68.3(7) . . . . ?
Ti2 O27 C41 C59 56.6(8) . . . . ?
Ti2 O7 C72 C43 90.4(10) . . . . ?
Ti2 O7 C72 C11 -33.7(12) . . . . ?
Ti3 Ti2 O7 C72 134.4(8) . . . . ?
Ti3 Ti1 O15 C49 -136.5(10) . . . . ?
Ti3 O27 C41 C57 96.3(6) . . . . ?
Ti3 O27 C41 C59 -138.8(5) . . . . ?
Ti3 O29 C66 C13 83.5(6) . . . . ?
Ti3 O29 C66 C15 -152.7(5) . . . . ?
Ti3 O31 C75 C73 174.3(12) . . . . ?
Ti3 O31 C75 C37 54(2) . . . . ?
Ti3 O31 C75A C73 155.3(6) . . . . ?
Ti3 O31 C75A C37 -85.6(12) . . . . ?
Ti1 Ti2 O7 C72 -126.5(8) . . . . ?
Ti1 Ti3 O31 C75 93.1(17) . . . . ?
Ti1 Ti3 O31 C75A -173.3(9) . . . . ?
Ti1 O25 C39 C27 -79.7(7) . . . . ?
Ti1 O25 C39 C7 44.3(8) . . . . ?
Ti1 O29 C66 C13 -137.4(5) . . . . ?
Ti1 O29 C66 C15 -13.6(8) . . . . ?
Ti1 O15 C49 C17 -58.9(13) . . . . ?
Ti1 O15 C49 C69 60.3(14) . . . . ?
P1 C6 C18 C26 177.3(4) . . . . ?
P1 C6 C46 C48 -176.7(5) . . . . ?
P4 C12 C50 C68 175.4(5) . . . . ?
P4 C12 C58 C5 -177.4(5) . . . . ?
P6 C10 C60 C45 -178.2(5) . . . . ?
P6 C10 C62 C23 177.6(5) . . . . ?
P3 C34 C36 C38 -174.7(5) . . . . ?
P3 C34 C44 C42 175.0(5) . . . . ?
P3 C34A C36A C38A -179.0(9) . . . . ?
P3 C34A C44A C42A 179.1(8) . . . . ?
P2 C8 C14 C4 177.4(4) . . . . ?
P2 C8 C32 C28 -177.3(5) . . . . ?
P5 C54 C76 C47 -179.5(5) . . . . ?
P5 C54 C19 C55 178.8(5) . . . . ?
O1 P1 O10 Ti5 -86.3(3) . . . . ?
O1 P1 O32 Ti6 84.2(3) . . . . ?
O1 P1 C6 C18 -18.2(5) . . . . ?
O1 P1 C6 C46 158.4(5) . . . . ?
O4 P6 O14 Ti5 83.6(3) . . . . ?
O4 P6 O16 Ti4 -84.0(3) . . . . ?
O4 P6 C10 C60 144.8(5) . . . . ?
O4 P6 C10 C62 -32.5(5) . . . . ?
O6 P4 O18 Ti2 -85.0(3) . . . . ?
O6 P4 O20 Ti1 87.2(3) . . . . ?
O6 P4 C12 C50 -178.1(5) . . . . ?
O6 P4 C12 C58 -0.8(6) . . . . ?
O8 P2 O2 Ti3 84.8(3) . . . . ?
O8 P2 O17 Ti1 -88.0(3) . . . . ?
O8 P2 C8 C14 -5.0(6) . . . . ?
O8 P2 C8 C32 173.2(5) . . . . ?
O10 Ti5 O23 C35 -40.7(13) . . . . ?
O10 P1 O1 Co1 64.1(3) . . . . ?
O10 P1 O32 Ti6 -41.1(3) . . . . ?
O10 P1 C6 C18 102.5(5) . . . . ?
O10 P1 C6 C46 -80.9(5) . . . . ?
O14 Ti5 O23 C35 54.2(13) . . . . ?
O14 P6 O4 Co1 -61.2(3) . . . . ?
O14 P6 O16 Ti4 43.3(3) . . . . ?
O14 P6 C10 C60 23.8(6) . . . . ?
O14 P6 C10 C62 -153.6(5) . . . . ?
O16 Ti4 O3 C53 -62.7(18) . . . . ?
O16 P6 O4 Co1 64.8(3) . . . . ?
O16 P6 O14 Ti5 -43.0(3) . . . . ?
O16 P6 C10 C60 -95.8(5) . . . . ?
O16 P6 C10 C62 86.8(5) . . . . ?
O18 Ti2 O7 C72 -43.7(9) . . . . ?
O18 P4 O6 Co2 67.8(3) . . . . ?
O18 P4 O20 Ti1 -38.9(3) . . . . ?
O18 P4 C12 C50 -57.7(6) . . . . ?
O18 P4 C12 C58 119.6(5) . . . . ?
O20 Ti1 O15 C49 38.6(11) . . . . ?
O20 P4 O6 Co2 -56.9(3) . . . . ?
O20 P4 O18 Ti2 40.8(3) . . . . ?
O20 P4 C12 C50 60.9(6) . . . . ?
O20 P4 C12 C58 -121.8(5) . . . . ?
O24 Ti4 O3 C53 -151.1(18) . . . . ?
O24 Ti5 O23 C35 141.9(12) . . . . ?
O28 Ti6 O22 C3 -33.1(12) . . . . ?
O28 P3 O19 Co1 60.7(3) . . . . ?
O28 P3 O5 Ti4 -40.0(3) . . . . ?
O28 P3 C34 C36 -120.8(4) . . . . ?
O28 P3 C34 C44 64.4(4) . . . . ?
O28 P3 C34A C36A 103.7(6) . . . . ?
O28 P3 C34A C44A -75.3(6) . . . . ?
O30 P5 O11 Ti2 82.5(3) . . . . ?
O30 P5 O13 Ti3 -83.8(3) . . . . ?
O30 P5 C54 C76 -16.0(6) . . . . ?
O30 P5 C54 C19 163.4(5) . . . . ?
O32 Ti6 O22 C3 61.9(12) . . . . ?
O32 P1 O1 Co1 -60.5(3) . . . . ?
O32 P1 O10 Ti5 39.7(3) . . . . ?
O32 P1 C6 C18 -138.6(4) . . . . ?
O32 P1 C6 C46 37.9(5) . . . . ?
O2 Ti3 O31 C75 8.6(17) . . . . ?
O2 Ti3 O31 C75A 102.3(10) . . . . ?
O2 P2 O8 Co2 -66.5(3) . . . . ?
O2 P2 O17 Ti1 37.8(4) . . . . ?
O2 P2 C8 C14 -125.8(5) . . . . ?
O2 P2 C8 C32 52.4(5) . . . . ?
O17 Ti1 O15 C49 -55.9(11) . . . . ?
O17 P2 O8 Co2 58.3(3) . . . . ?
O17 P2 O2 Ti3 -40.9(4) . . . . ?
O17 P2 C8 C14 116.1(5) . . . . ?
O17 P2 C8 C32 -65.7(5) . . . . ?
O9 Ti6 O22 C3 149.4(12) . . . . ?
O9 Ti5 O23 C35 -128.9(13) . . . . ?
O19 P3 O28 Ti6 -87.8(3) . . . . ?
O19 P3 O5 Ti4 86.0(3) . . . . ?
O19 P3 C34 C36 117.2(4) . . . . ?
O19 P3 C34 C44 -57.7(4) . . . . ?
O19 P3 C34A C36A -13.8(7) . . . . ?
O19 P3 C34A C44A 167.2(5) . . . . ?
O5 Ti4 O3 C53 32.4(18) . . . . ?
O5 P3 O28 Ti6 38.6(3) . . . . ?
O5 P3 O19 Co1 -64.7(3) . . . . ?
O5 P3 C34 C36 -2.6(5) . . . . ?
O5 P3 C34 C44 -177.5(3) . . . . ?
O5 P3 C34A C36A -135.3(6) . . . . ?
O5 P3 C34A C44A 45.7(7) . . . . ?
O21 Ti4 O3 C53 120.7(18) . . . . ?
O21 Ti6 O22 C3 -122.1(12) . . . . ?
O11 Ti2 O7 C72 50.9(9) . . . . ?
O11 P5 O30 Co2 -64.4(3) . . . . ?
O11 P5 O13 Ti3 43.7(4) . . . . ?
O11 P5 C54 C76 -137.3(5) . . . . ?
O11 P5 C54 C19 42.1(6) . . . . ?
O25 Ti2 O7 C72 -132.6(9) . . . . ?
O25 Ti1 O15 C49 126.7(11) . . . . ?
O13 Ti3 O31 C75 -87.4(17) . . . . ?
O13 Ti3 O31 C75A 6.3(10) . . . . ?
O13 P5 O30 Co2 61.0(3) . . . . ?
O13 P5 O11 Ti2 -44.5(4) . . . . ?
O13 P5 C54 C76 104.3(5) . . . . ?
O13 P5 C54 C19 -76.2(6) . . . . ?
O27 Ti2 O7 C72 140.1(9) . . . . ?
O27 Ti3 O31 C75 -176.4(17) . . . . ?
O27 Ti3 O31 C75A -82.7(10) . . . . ?
N1 C1 C16 N2 0.8(9) . . . . ?
N2 C20 C22 N1 -0.8(10) . . . . ?
O29 Ti3 O31 C75 95.5(17) . . . . ?
O29 Ti3 O31 C75A -170.8(10) . . . . ?
O29 Ti1 O15 C49 -143.8(11) . . . . ?
C1 N1 C22 C20 1.0(9) . . . . ?
C4 C24 C28 C32 -0.6(9) . . . . ?
C6 P1 O1 Co1 -176.8(3) . . . . ?
C6 P1 O10 Ti5 155.9(3) . . . . ?
C6 P1 O32 Ti6 -159.1(3) . . . . ?
C6 C18 C26 C30 -0.8(9) . . . . ?
C6 C46 C48 C30 -0.4(9) . . . . ?
C8 P2 O8 Co2 176.5(3) . . . . ?
C8 P2 O2 Ti3 -156.9(3) . . . . ?
C8 P2 O17 Ti1 153.1(3) . . . . ?
C10 P6 O4 Co1 -178.7(3) . . . . ?
C10 P6 O14 Ti5 -160.6(3) . . . . ?
C10 P6 O16 Ti4 161.2(3) . . . . ?
C10 C60 C45 C70 0.4(10) . . . . ?
C10 C62 C23 C70 1.1(10) . . . . ?
C12 P4 O6 Co2 -175.9(3) . . . . ?
C12 P4 O18 Ti2 158.7(3) . . . . ?
C12 P4 O20 Ti1 -155.2(3) . . . . ?
C12 C50 C68 C74 2.4(10) . . . . ?
C12 C58 C5 C74 1.5(10) . . . . ?
C14 C4 C24 C28 0.8(9) . . . . ?
C14 C8 C32 C28 1.0(9) . . . . ?
C16 N2 C20 C22 0.6(9) . . . . ?
C18 C6 C46 C48 0.0(9) . . . . ?
C18 C26 C30 C48 0.4(9) . . . . ?
C20 N2 C16 C1 -0.6(9) . . . . ?
C22 N1 C1 C16 -1.0(8) . . . . ?
C24 C4 C14 C8 0.0(9) . . . . ?
C24 C28 C32 C8 -0.3(9) . . . . ?
C26 C30 C48 C46 0.2(10) . . . . ?
C32 C8 C14 C4 -0.8(9) . . . . ?
C34 P3 O28 Ti6 152.1(3) . . . . ?
C34 P3 O19 Co1 -178.8(3) . . . . ?
C34 P3 O5 Ti4 -157.0(3) . . . . ?
C34 C36 C38 C40 0.0 . . . . ?
C36 C34 C44 C42 0.0 . . . . ?
C36 C38 C40 C42 0.0 . . . . ?
C38 C40 C42 C44 0.0 . . . . ?
C40 C42 C44 C34 0.0 . . . . ?
C44 C34 C36 C38 0.0 . . . . ?
C46 C6 C18 C26 0.6(8) . . . . ?
C50 C12 C58 C5 0.0(10) . . . . ?
C50 C68 C74 C5 -0.9(10) . . . . ?
C54 P5 O30 Co2 178.4(3) . . . . ?
C54 P5 O11 Ti2 -162.0(3) . . . . ?
C54 P5 O13 Ti3 160.8(3) . . . . ?
C54 C76 C47 C51 0.3(11) . . . . ?
C54 C19 C55 C51 1.3(11) . . . . ?
C58 C12 C50 C68 -1.9(10) . . . . ?
C60 C10 C62 C23 0.1(10) . . . . ?
C62 C10 C60 C45 -0.9(9) . . . . ?
C68 C74 C5 C58 -1.0(10) . . . . ?
C76 C54 C19 C55 -1.8(10) . . . . ?
C76 C47 C51 C55 -0.9(11) . . . . ?
C19 C54 C76 C47 1.1(10) . . . . ?
C45 C70 C23 C62 -1.5(11) . . . . ?
C23 C70 C45 C60 0.8(11) . . . . ?
C47 C51 C55 C19 0.1(11) . . . . ?
C34A P3 O28 Ti6 160.5(4) . . . . ?
C34A P3 O19 Co1 174.0(4) . . . . ?
C34A P3 O5 Ti4 -158.0(4) . . . . ?
C34A C36A C38A C40A 0.0 . . . . ?
C36A C34A C44A C42A 0.0 . . . . ?
C36A C38A C40A C42A 0.0 . . . . ?
C38A C40A C42A C44A 0.0 . . . . ?
C40A C42A C44A C34A 0.0 . . . . ?
C44A C34A C36A C38A 0.0 . . . . ?
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 0.054 0.286 0.195 57.9 0.5 ?
2 -0.054 0.714 0.805 57.9 0.5 ?
3 0.334 0.061 0.977 18.6 0.0 ?
4 0.328 0.615 0.324 17.9 0.2 ?
5 0.666 0.939 0.023 18.6 0.0 ?
6 0.672 0.385 0.676 17.9 0.0 ?
