#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:19:24 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290188 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714976.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_7714976
loop_
_publ_author_name
'Chen, Yue-Chen'
'Di, Yi-Ming'
'Zhang, Shu-Quan'
'Lin, Mei-Jin'
_publ_section_title
;
 Polyoxometalate/s-triazine hybrid heterostructures with ultrafast
 photochromic properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3215
_journal_page_last               3223
_journal_paper_doi               10.1039/d3dt04157c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'O40 P W12, C18 H15 N6, 2(C5 H9 N O)'
_chemical_formula_sum            'C28 H33 N8 O42 P W12'
_chemical_formula_weight         3390.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-12-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-05 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.892(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8086(8)
_cell_length_b                   16.9349(6)
_cell_length_c                   20.8369(7)
_cell_measurement_reflns_used    9414
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2570
_cell_measurement_theta_min      2.3930
_cell_volume                     6886.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00  80.00   0.50    6.50    --   -9.80  38.00 -24.00  358
  2  ω     24.00  50.00   0.50    6.50    --    5.00  55.00-150.00   52
  3  ω    -83.00 -57.00   0.50    6.50    --    5.00  55.00-150.00   52
  4  ω      1.00  80.00   0.50    6.50    --   -9.80  55.00  90.00  158
  5  ω    -99.00 -42.00   0.50    6.50    --   -9.80  55.00  90.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27755
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.779
_exptl_absorpt_coefficient_mu    20.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.271
_exptl_crystal_description       block
_exptl_crystal_F_000             5984
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.226
_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     433
_refine_ls_number_reflns         6078
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0410
_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)+(0.0311P)²+173.5100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0923
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4684
_reflns_number_total             6078
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04157c2.cif
_cod_data_source_block           hybrid1
_cod_depositor_comments
'Adding full bibliography for 7714976--7714979.cif.'
_cod_database_code               7714976
_shelx_shelxl_version_number     2018/3
_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   0.690
_shelx_estimated_absorpt_t_min   0.501
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O00Q) \\sim Ueq, Uanis(O011) \\sim Ueq, Uanis(O016) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O14(0.5) O15(0.5) O16(0.5) O17(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 N008(H008), N00E(H00E), C00K(H00K), C00M(H00M), C00S(H00S), C00U(H00U),
 C00W(H00W), C012(H012)
4.c Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
W001 W 0.70970(3) 0.04623(3) 0.51269(2) 0.04330(15) Uani 1 1 d . . . . .
W002 W 0.74506(3) 0.16546(3) 0.65538(2) 0.04170(15) Uani 1 1 d . . . . .
W003 W 0.78612(3) 0.36835(3) 0.64265(2) 0.04496(15) Uani 1 1 d . . . . .
W004 W 0.87966(3) 0.11449(3) 0.56935(2) 0.04792(16) Uani 1 1 d . . . . .
W005 W 0.91996(3) 0.31749(4) 0.55600(3) 0.05268(17) Uani 1 1 d . . . . .
W006 W 0.88401(3) 0.19800(3) 0.41347(3) 0.05418(17) Uani 1 1 d . . . . .
P007 P 0.750000 0.250000 0.500000 0.0259(8) Uani 1 2 d S . P . .
N008 N 1.000000 0.3060(9) 0.750000 0.049(4) Uani 1 2 d S T P . .
H008 H 1.000000 0.356799 0.749999 0.058 Uiso 1 2 calc R U P . .
O009 O 0.8329(5) 0.1332(6) 0.6392(4) 0.060(3) Uani 1 1 d . . . . .
O00A O 0.7085(5) 0.0837(6) 0.5975(4) 0.064(3) Uani 1 1 d . . . . .
O00B O 0.7202(5) 0.0567(7) 0.4248(4) 0.072(3) Uani 1 1 d . . . . .
O00C O 0.8745(5) 0.3439(7) 0.6260(4) 0.078(3) Uani 1 1 d . . . . .
O00D O 0.8784(5) 0.4083(7) 0.5125(4) 0.078(3) Uani 1 1 d . . . . .
N00E N 0.7612(6) -0.1809(7) 0.6758(5) 0.050(3) Uani 1 1 d . . . . .
H00E H 0.724045 -0.206481 0.662040 0.061 Uiso 1 1 calc R U . . .
O00F O 0.8066(5) 0.0467(6) 0.5345(4) 0.067(3) Uani 1 1 d . . . . .
O00G O 0.9404(5) 0.0508(6) 0.6012(5) 0.073(3) Uani 1 1 d . . . . .
O00H O 0.8046(6) 0.4232(5) 0.7107(4) 0.073(3) Uani 1 1 d . . . . .
N00I N 0.9393(5) 0.0209(6) 0.7431(4) 0.039(2) Uani 1 1 d . . . . .
O00J O 0.9472(5) 0.1743(6) 0.3736(4) 0.063(3) Uani 1 1 d . . . . .
C00K C 0.9439(6) 0.1856(6) 0.7637(5) 0.036(3) Uani 1 1 d . . . . .
H00K H 0.905404 0.158769 0.772264 0.043 Uiso 1 1 calc R U . . .
N00L N 1.1231(7) 0.1286(7) 0.5589(7) 0.074(4) Uani 1 1 d . . . . .
C00M C 0.9464(6) 0.2670(7) 0.7643(6) 0.044(3) Uani 1 1 d . . . . .
H00M H 0.909675 0.295204 0.775017 0.052 Uiso 1 1 calc R U . . .
N00N N 1.000000 -0.1004(8) 0.750000 0.038(3) Uani 1 2 d S T P . .
C00O C 1.000000 0.1452(8) 0.750000 0.030(4) Uani 1 2 d S T P . .
O00P O 0.6883(5) 0.3658(6) 0.6275(7) 0.088(4) Uani 1 1 d . . . . .
O00Q O 0.8965(7) 0.1259(7) 0.4828(5) 0.093(4) Uani 1 1 d . U . . .
C00R C 0.8791(6) -0.1023(7) 0.7185(5) 0.035(3) Uani 1 1 d . . . . .
C00S C 0.8181(7) -0.0616(8) 0.6959(7) 0.057(4) Uani 1 1 d . . . . .
H00S H 0.817748 -0.006689 0.695566 0.068 Uiso 1 1 calc R U . . .
O00T O 0.7430(6) 0.1246(6) 0.7287(4) 0.071(3) Uani 1 1 d . . . . .
C00U C 0.8776(7) -0.1843(7) 0.7205(6) 0.046(3) Uani 1 1 d . . . . .
H00U H 0.916679 -0.212947 0.737184 0.055 Uiso 1 1 calc R U . . .
O00V O 0.7845(5) 0.2653(6) 0.6781(7) 0.085(4) Uani 1 1 d . . . . .
C00W C 0.8170(8) -0.2218(8) 0.6971(6) 0.052(3) Uani 1 1 d . . . . .
H00W H 0.815282 -0.276674 0.696398 0.062 Uiso 1 1 calc R U . . .
C00X C 0.9432(6) -0.0579(6) 0.7387(5) 0.032(3) Uani 1 1 d . . . . .
O00Y O 1.1628(6) 0.2189(6) 0.6358(5) 0.074(3) Uani 1 1 d . . . . .
O00Z O 0.6582(5) 0.2161(6) 0.6364(7) 0.089(4) Uani 1 1 d . . . . .
C010 C 1.000000 0.0559(10) 0.750000 0.041(4) Uani 1 2 d S T P . .
O011 O 0.9229(7) 0.2132(6) 0.5882(5) 0.088(3) Uani 1 1 d . U . . .
C012 C 0.7587(7) -0.1029(9) 0.6740(6) 0.052(3) Uani 1 1 d . . . . .
H012 H 0.717921 -0.076637 0.658466 0.063 Uiso 1 1 calc R U . . .
C013 C 1.1421(7) 0.1982(8) 0.5774(8) 0.055(4) Uani 1 1 d . . . . .
C014 C 1.1228(11) 0.0618(9) 0.6006(10) 0.102(7) Uani 1 1 d . . . . .
H01A H 1.151157 0.072493 0.641906 0.153 Uiso 1 1 calc R U . . .
H01B H 1.140309 0.016617 0.581017 0.153 Uiso 1 1 calc R U . . .
H01C H 1.076798 0.051391 0.607030 0.153 Uiso 1 1 calc R U . . .
O015 O 0.6915(7) -0.0493(6) 0.5196(6) 0.088(4) Uani 1 1 d . . . . .
O016 O 0.9273(7) 0.2750(6) 0.4744(5) 0.090(3) Uani 1 1 d . U . . .
O13 O 1.0004(5) 0.3491(7) 0.5815(5) 0.074(3) Uani 1 1 d . . . . .
O14 O 0.7107(7) 0.1813(8) 0.4717(6) 0.025(3) Uani 0.5 1 d . U P . .
O15 O 0.6695(8) 0.2728(9) 0.4905(7) 0.038(4) Uani 0.5 1 d . . P . .
O16 O 0.7619(7) 0.2369(8) 0.4304(6) 0.029(3) Uani 0.5 1 d . . P . .
O17 O 0.7389(7) 0.3232(8) 0.4611(6) 0.027(3) Uani 0.5 1 d . . P . .
C18 C 1.1334(10) 0.2551(11) 0.5217(8) 0.088(5) Uani 1 1 d . . . . .
H18A H 1.098280 0.293736 0.525976 0.105 Uiso 1 1 calc R U . . .
H18B H 1.175974 0.282572 0.519919 0.105 Uiso 1 1 calc R U . . .
C20 C 1.0958(10) 0.1257(11) 0.4890(8) 0.086(6) Uani 1 1 d . . . . .
H20A H 1.046712 0.116964 0.481463 0.103 Uiso 1 1 calc R U . . .
H20B H 1.117428 0.083732 0.468164 0.103 Uiso 1 1 calc R U . . .
C24 C 1.1128(15) 0.2067(14) 0.4627(12) 0.139(10) Uani 1 1 d . . . . .
H24A H 1.149936 0.202473 0.437953 0.166 Uiso 1 1 calc R U . . .
H24B H 1.073077 0.229107 0.434984 0.166 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
O00A W001 O00B 154.4(5) . . ?
O00A W001 O00D 87.9(4) . 7_656 ?
O00A W001 O00F 87.1(4) . . ?
O00A W001 O14 90.9(5) . . ?
O00A W001 O17 63.9(4) . 7_656 ?
O00B W001 O00D 86.8(4) . 7_656 ?
O00B W001 O00F 87.5(4) . . ?
O00B W001 O14 64.1(5) . . ?
O00B W001 O17 91.2(5) . 7_656 ?
O00D W001 O14 65.5(5) 7_656 . ?
O00D W001 O17 91.3(5) 7_656 7_656 ?
O00F W001 O00D 155.6(5) . 7_656 ?
O00F W001 O14 90.6(5) . . ?
O00F W001 O17 65.1(4) . 7_656 ?
O015 W001 O00A 102.0(5) . . ?
O015 W001 O00B 103.7(5) . . ?
O015 W001 O00D 102.4(6) . 7_656 ?
O015 W001 O00F 102.0(6) . . ?
O015 W001 O14 162.3(5) . . ?
O015 W001 O17 160.2(5) . 7_656 ?
O14 W001 O17 37.5(4) . 7_656 ?
O009 W002 O16 90.2(4) . 7_656 ?
O009 W002 O17 65.2(4) . 7_656 ?
O00A W002 O009 86.5(4) . . ?
O00A W002 O00Z 87.9(5) . . ?
O00A W002 O16 93.5(5) . 7_656 ?
O00A W002 O17 62.6(4) . 7_656 ?
O00T W002 O009 102.0(5) . . ?
O00T W002 O00A 102.2(5) . . ?
O00T W002 O00V 102.3(5) . . ?
O00T W002 O00Z 102.2(6) . . ?
O00T W002 O16 160.6(5) . 7_656 ?
O00T W002 O17 159.4(5) . 7_656 ?
O00V W002 O009 87.1(4) . . ?
O00V W002 O00A 155.5(5) . . ?
O00V W002 O00Z 88.2(4) . . ?
O00V W002 O16 62.8(5) . 7_656 ?
O00V W002 O17 93.3(5) . 7_656 ?
O00Z W002 O009 155.8(5) . . ?
O00Z W002 O16 66.7(5) . 7_656 ?
O00Z W002 O17 91.4(5) . 7_656 ?
O16 W002 O17 40.0(4) 7_656 7_656 ?
O00B W003 O00C 87.5(4) 7_656 . ?
O00B W003 O00P 87.5(5) 7_656 . ?
O00B W003 O00V 155.2(5) 7_656 . ?
O00B W003 O16 93.4(5) 7_656 7_656 ?
O00C W003 O00P 155.7(5) . . ?
O00C W003 O00V 87.0(5) . . ?
O00C W003 O16 90.0(5) . 7_656 ?
O00H W003 O00B 103.5(5) . 7_656 ?
O00H W003 O00C 101.6(5) . . ?
O00H W003 O00P 102.7(6) . . ?
O00H W003 O00V 101.3(5) . . ?
O00H W003 O16 159.8(5) . 7_656 ?
O00P W003 O16 66.6(5) . 7_656 ?
O00V W003 O00P 87.7(4) . . ?
O00V W003 O16 62.5(5) . 7_656 ?
O009 W004 O00F 87.3(4) . . ?
O009 W004 O00Q 155.2(5) . . ?
O009 W004 O011 87.5(5) . . ?
O009 W004 O15 93.4(5) . 7_656 ?
O00F W004 O00Q 86.9(5) . . ?
O00F W004 O15 93.9(5) . 7_656 ?
O00G W004 O009 102.6(5) . . ?
O00G W004 O00F 102.2(5) . . ?
O00G W004 O00Q 102.2(6) . . ?
O00G W004 O011 102.7(6) . . ?
O00G W004 O15 157.6(6) . 7_656 ?
O00Q W004 O15 63.0(5) . 7_656 ?
O011 W004 O00F 155.1(5) . . ?
O011 W004 O00Q 87.7(5) . . ?
O011 W004 O15 62.1(5) . 7_656 ?
O00C W005 O00D 87.3(4) . . ?
O00C W005 O15 92.6(5) . 7_656 ?
O00D W005 O15 95.3(5) . 7_656 ?
O011 W005 O00C 86.4(5) . . ?
O011 W005 O00D 155.8(5) . . ?
O011 W005 O15 61.7(5) . 7_656 ?
O016 W005 O00C 155.5(5) . . ?
O016 W005 O00D 88.4(5) . . ?
O016 W005 O011 87.7(5) . . ?
O016 W005 O15 63.8(5) . 7_656 ?
O13 W005 O00C 103.4(5) . . ?
O13 W005 O00D 101.7(5) . . ?
O13 W005 O011 102.5(5) . . ?
O13 W005 O016 101.1(6) . . ?
O13 W005 O15 157.0(5) . 7_656 ?
O00J W006 O00P 102.4(5) . 7_656 ?
O00J W006 O00Q 102.5(5) . . ?
O00J W006 O00Z 102.1(5) . 7_656 ?
O00J W006 O016 101.8(5) . . ?
O00J W006 O15 156.4(4) . 7_656 ?
O00P W006 O00Z 87.8(5) 7_656 7_656 ?
O00P W006 O016 155.8(6) 7_656 . ?
O00P W006 O15 94.8(5) 7_656 7_656 ?
O00Q W006 O00P 88.0(5) . 7_656 ?
O00Q W006 O00Z 155.4(6) . 7_656 ?
O00Q W006 O016 87.0(5) . . ?
O00Q W006 O15 61.6(5) . 7_656 ?
O00Z W006 O016 86.9(5) 7_656 . ?
O00Z W006 O15 94.6(5) 7_656 7_656 ?
O016 W006 O15 62.1(5) . 7_656 ?
O14 P007 O14 180.0 . 7_656 ?
O14 P007 O15 72.4(7) 7_656 7_656 ?
O14 P007 O15 107.6(7) . 7_656 ?
O14 P007 O15 107.6(7) 7_656 . ?
O14 P007 O15 72.4(7) . . ?
O14 P007 O16 109.8(7) . 7_656 ?
O14 P007 O16 109.9(7) 7_656 . ?
O14 P007 O16 70.2(7) 7_656 7_656 ?
O14 P007 O16 70.1(7) . . ?
O14 P007 O17 64.8(7) 7_656 . ?
O14 P007 O17 115.2(7) 7_656 7_656 ?
O14 P007 O17 64.8(7) . 7_656 ?
O14 P007 O17 115.2(7) . . ?
O15 P007 O15 180.0 7_656 . ?
O16 P007 O15 76.8(7) 7_656 . ?
O16 P007 O15 103.2(7) 7_656 7_656 ?
O16 P007 O15 76.8(7) . 7_656 ?
O16 P007 O15 103.2(7) . . ?
O16 P007 O16 180.0(2) 7_656 . ?
O17 P007 O15 108.5(7) . 7_656 ?
O17 P007 O15 71.5(7) . . ?
O17 P007 O15 108.5(7) 7_656 . ?
O17 P007 O15 71.5(7) 7_656 7_656 ?
O17 P007 O16 68.4(7) . . ?
O17 P007 O16 111.6(7) . 7_656 ?
O17 P007 O16 68.4(7) 7_656 7_656 ?
O17 P007 O16 111.6(7) 7_656 . ?
O17 P007 O17 180.0 . 7_656 ?
C00M N008 H008 119.9 . . ?
C00M N008 H008 119.9 2_756 . ?
C00M N008 C00M 120.2(15) 2_756 . ?
W004 O009 W002 140.3(5) . . ?
W001 O00A W002 141.1(6) . . ?
W003 O00B W001 141.6(6) 7_656 . ?
W003 O00C W005 140.4(5) . . ?
W001 O00D W005 139.7(7) 7_656 . ?
C00W N00E H00E 117.9 . . ?
C00W N00E C012 124.2(12) . . ?
C012 N00E H00E 117.9 . . ?
W004 O00F W001 140.4(5) . . ?
C010 N00I C00X 113.0(11) . . ?
C00M C00K H00K 121.1 . . ?
C00O C00K H00K 121.1 . . ?
C00O C00K C00M 117.9(11) . . ?
C013 N00L C014 125.5(15) . . ?
C013 N00L C20 111.7(14) . . ?
C014 N00L C20 122.7(14) . . ?
N008 C00M C00K 121.7(12) . . ?
N008 C00M H00M 119.1 . . ?
C00K C00M H00M 119.1 . . ?
C00X N00N C00X 114.0(13) 2_756 . ?
C00K C00O C00K 120.5(14) 2_756 . ?
C00K C00O C010 119.7(7) 2_756 . ?
C00K C00O C010 119.7(7) . . ?
W006 O00P W003 139.6(7) 7_656 . ?
W006 O00Q W004 140.9(7) . . ?
C00S C00R C00X 119.7(11) . . ?
C00U C00R C00S 118.7(11) . . ?
C00U C00R C00X 121.5(11) . . ?
C00R C00S H00S 120.0 . . ?
C012 C00S C00R 120.0(13) . . ?
C012 C00S H00S 120.0 . . ?
C00R C00U H00U 120.8 . . ?
C00W C00U C00R 118.3(12) . . ?
C00W C00U H00U 120.8 . . ?
W002 O00V W003 139.4(7) . . ?
N00E C00W C00U 120.6(12) . . ?
N00E C00W H00W 119.7 . . ?
C00U C00W H00W 119.7 . . ?
N00I C00X C00R 118.0(10) . . ?
N00N C00X N00I 126.0(10) . . ?
N00N C00X C00R 116.0(10) . . ?
W006 O00Z W002 139.3(7) 7_656 . ?
N00I C010 N00I 126.9(16) 2_756 . ?
N00I C010 C00O 116.6(8) . . ?
N00I C010 C00O 116.6(8) 2_756 . ?
W005 O011 W004 140.3(7) . . ?
N00E C012 C00S 118.2(13) . . ?
N00E C012 H012 120.9 . . ?
C00S C012 H012 120.9 . . ?
N00L C013 C18 111.8(14) . . ?
O00Y C013 N00L 125.1(14) . . ?
O00Y C013 C18 123.0(14) . . ?
N00L C014 H01A 109.5 . . ?
N00L C014 H01B 109.5 . . ?
N00L C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
W005 O016 W006 140.0(7) . . ?
P007 O14 W001 129.7(7) . . ?
P007 O14 O16 56.5(6) . . ?
P007 O14 O17 57.9(7) . 7_656 ?
O16 O14 W001 136.9(8) . . ?
O17 O14 W001 71.7(7) 7_656 . ?
O17 O14 O16 97.6(9) 7_656 . ?
W004 O15 W005 95.2(5) 7_656 7_656 ?
W004 O15 W006 94.0(5) 7_656 7_656 ?
W005 O15 W006 93.7(5) 7_656 7_656 ?
P007 O15 W004 123.9(8) . 7_656 ?
P007 O15 W005 122.5(8) . 7_656 ?
P007 O15 W006 120.0(7) . 7_656 ?
P007 O15 O17 50.6(6) . . ?
O17 O15 W004 73.3(6) . 7_656 ?
O17 O15 W005 135.2(8) . 7_656 ?
O17 O15 W006 129.5(9) . 7_656 ?
W002 O16 W003 94.1(5) 7_656 7_656 ?
P007 O16 W002 127.2(7) . 7_656 ?
P007 O16 W003 126.5(8) . 7_656 ?
P007 O16 O14 53.3(6) . . ?
P007 O16 O17 54.5(6) . . ?
O14 O16 W002 141.2(8) . 7_656 ?
O14 O16 W003 73.1(7) . 7_656 ?
O17 O16 W002 72.8(6) . 7_656 ?
O17 O16 W003 140.3(8) . 7_656 ?
O17 O16 O14 93.7(9) . . ?
W001 O17 W002 91.7(4) 7_656 7_656 ?
P007 O17 W001 128.0(8) . 7_656 ?
P007 O17 W002 124.3(7) . 7_656 ?
P007 O17 O14 57.3(7) . 7_656 ?
P007 O17 O15 57.9(6) . . ?
P007 O17 O16 57.1(6) . . ?
O14 O17 W001 70.7(7) 7_656 7_656 ?
O14 O17 W002 134.2(9) 7_656 7_656 ?
O14 O17 O15 94.5(9) 7_656 . ?
O14 O17 O16 97.1(9) 7_656 . ?
O15 O17 W001 131.2(8) . 7_656 ?
O15 O17 W002 126.4(8) . 7_656 ?
O16 O17 W001 137.2(9) . 7_656 ?
O16 O17 W002 67.2(6) . 7_656 ?
O16 O17 O15 89.5(9) . . ?
C013 C18 H18A 110.6 . . ?
C013 C18 H18B 110.6 . . ?
H18A C18 H18B 108.8 . . ?
C24 C18 C013 105.5(16) . . ?
C24 C18 H18A 110.6 . . ?
C24 C18 H18B 110.6 . . ?
N00L C20 H20A 110.7 . . ?
N00L C20 H20B 110.7 . . ?
N00L C20 C24 105.0(15) . . ?
H20A C20 H20B 108.8 . . ?
C24 C20 H20A 110.7 . . ?
C24 C20 H20B 110.7 . . ?
C18 C24 C20 104.1(18) . . ?
C18 C24 H24A 110.9 . . ?
C18 C24 H24B 110.9 . . ?
C20 C24 H24A 110.9 . . ?
C20 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
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
W001 O00A 1.882(8) . ?
W001 O00B 1.888(9) . ?
W001 O00D 1.898(10) 7_656 ?
W001 O00F 1.896(9) . ?
W001 O015 1.669(10) . ?
W001 O14 2.442(13) . ?
W001 O17 2.457(13) 7_656 ?
W002 O009 1.908(9) . ?
W002 O00A 1.897(9) . ?
W002 O00T 1.683(9) . ?
W002 O00V 1.889(10) . ?
W002 O00Z 1.902(10) . ?
W002 O16 2.421(13) 7_656 ?
W002 O17 2.508(13) 7_656 ?
W003 O00B 1.881(9) 7_656 ?
W003 O00C 1.889(10) . ?
W003 O00H 1.682(8) . ?
W003 O00P 1.909(10) . ?
W003 O00V 1.897(10) . ?
W003 O16 2.430(14) 7_656 ?
W004 O009 1.882(9) . ?
W004 O00F 1.891(10) . ?
W004 O00G 1.667(9) . ?
W004 O00Q 1.900(10) . ?
W004 O011 1.889(11) . ?
W004 O15 2.394(14) 7_656 ?
W005 O00C 1.895(10) . ?
W005 O00D 1.899(10) . ?
W005 O011 1.886(11) . ?
W005 O016 1.874(11) . ?
W005 O13 1.678(9) . ?
W005 O15 2.414(15) 7_656 ?
W006 O00J 1.666(9) . ?
W006 O00P 1.879(11) 7_656 ?
W006 O00Q 1.875(11) . ?
W006 O00Z 1.897(11) 7_656 ?
W006 O016 1.917(11) . ?
W006 O15 2.470(15) 7_656 ?
P007 O14 1.466(13) 7_656 ?
P007 O14 1.466(13) . ?
P007 O15 1.619(15) . ?
P007 O15 1.619(15) 7_656 ?
P007 O16 1.524(14) . ?
P007 O16 1.524(14) 7_656 ?
P007 O17 1.477(13) . ?
P007 O17 1.477(13) 7_656 ?
N008 H008 0.8600 . ?
N008 C00M 1.327(14) . ?
N008 C00M 1.327(14) 2_756 ?
N00E H00E 0.8600 . ?
N00E C00W 1.315(17) . ?
N00E C012 1.322(17) . ?
N00I C00X 1.341(14) . ?
N00I C010 1.327(12) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.380(16) . ?
C00K C00O 1.376(13) . ?
N00L C013 1.277(17) . ?
N00L C014 1.43(2) . ?
N00L C20 1.47(2) . ?
C00M H00M 0.9300 . ?
N00N C00X 1.323(13) . ?
N00N C00X 1.323(13) 2_756 ?
C00O C010 1.51(2) . ?
C00R C00S 1.400(18) . ?
C00R C00U 1.389(16) . ?
C00R C00X 1.474(15) . ?
C00S H00S 0.9300 . ?
C00S C012 1.378(18) . ?
C00U H00U 0.9300 . ?
C00U C00W 1.372(18) . ?
C00W H00W 0.9300 . ?
O00Y C013 1.264(17) . ?
C012 H012 0.9300 . ?
C013 C18 1.49(2) . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
O14 O16 1.719(18) . ?
O14 O17 1.576(19) 7_656 ?
O15 O17 1.81(2) . ?
O16 O17 1.688(19) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C24 1.48(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C24 1.53(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
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
W001 O14 O16 W002 139.5(10) . . . 7_656 ?
W001 O14 O16 W003 64.5(10) . . . 7_656 ?
W001 O14 O16 P007 -114.4(12) . . . . ?
W001 O14 O16 O17 -153.7(10) . . . . ?
W002 O16 O17 W001 -66.0(10) 7_656 . . 7_656 ?
W002 O16 O17 P007 -178.4(7) 7_656 . . . ?
W002 O16 O17 O14 -135.2(8) 7_656 . . 7_656 ?
W002 O16 O17 O15 130.3(7) 7_656 . . . ?
W003 O16 O17 W001 -141.2(10) 7_656 . . 7_656 ?
W003 O16 O17 W002 -75.2(11) 7_656 . . 7_656 ?
W003 O16 O17 P007 106.4(13) 7_656 . . . ?
W003 O16 O17 O14 149.6(11) 7_656 . . 7_656 ?
W003 O16 O17 O15 55.2(14) 7_656 . . . ?
W004 O15 O17 W001 65.7(9) 7_656 . . 7_656 ?
W004 O15 O17 W002 -68.2(8) 7_656 . . 7_656 ?
W004 O15 O17 P007 -179.6(7) 7_656 . . . ?
W004 O15 O17 O14 133.9(8) 7_656 . . 7_656 ?
W004 O15 O17 O16 -129.0(7) 7_656 . . . ?
W005 O15 O17 W001 146.1(8) 7_656 . . 7_656 ?
W005 O15 O17 W002 12.2(17) 7_656 . . 7_656 ?
W005 O15 O17 P007 -99.2(12) 7_656 . . . ?
W005 O15 O17 O14 -145.7(11) 7_656 . . 7_656 ?
W005 O15 O17 O16 -48.6(13) 7_656 . . . ?
W006 O15 O17 W001 -15.5(16) 7_656 . . 7_656 ?
W006 O15 O17 W002 -149.3(7) 7_656 . . 7_656 ?
W006 O15 O17 P007 99.2(9) 7_656 . . . ?
W006 O15 O17 O14 52.7(12) 7_656 . . 7_656 ?
W006 O15 O17 O16 149.8(9) 7_656 . . . ?
P007 O14 O16 W002 -106.1(13) . . . 7_656 ?
P007 O14 O16 W003 178.9(6) . . . 7_656 ?
P007 O14 O16 O17 -39.3(7) . . . . ?
P007 O15 O17 W001 -114.7(10) . . . 7_656 ?
P007 O15 O17 W002 111.4(9) . . . 7_656 ?
P007 O15 O17 O14 -46.5(7) . . . 7_656 ?
P007 O15 O17 O16 50.6(6) . . . . ?
P007 O16 O17 W001 112.4(12) . . . 7_656 ?
P007 O16 O17 W002 178.4(7) . . . 7_656 ?
P007 O16 O17 O14 43.2(7) . . . 7_656 ?
P007 O16 O17 O15 -51.2(6) . . . . ?
O009 W002 O00A W001 -53.4(9) . . . . ?
O009 W002 O00V W003 103.9(10) . . . . ?
O009 W004 O00F W001 52.2(9) . . . . ?
O009 W004 O00Q W006 27.2(19) . . . . ?
O009 W004 O011 W005 -104.7(10) . . . . ?
O00A W001 O00B W003 -25.5(15) . . . 7_656 ?
O00A W001 O00F W004 -51.8(9) . . . . ?
O00A W002 O00V W003 28.7(17) . . . . ?
O00B W001 O00A W002 -25.0(15) . . . . ?
O00B W001 O00F W004 103.1(9) . . . . ?
O00B W003 O00C W005 -50.8(11) 7_656 . . . ?
O00B W003 O00V W002 -26.3(17) 7_656 . . . ?
O00C W003 O00V W002 -103.7(10) . . . . ?
O00C W005 O00D W001 -53.6(9) . . . 7_656 ?
O00C W005 O011 W004 104.5(11) . . . . ?
O00C W005 O016 W006 -23(2) . . . . ?
O00D W001 O00A W002 -103.0(9) 7_656 . . . ?
O00D W001 O00B W003 52.7(9) 7_656 . . 7_656 ?
O00D W001 O00F W004 26.5(15) 7_656 . . . ?
O00D W005 O00C W003 51.9(11) . . . . ?
O00D W005 O011 W004 29.4(18) . . . . ?
O00D W005 O016 W006 -103.2(11) . . . . ?
O00F W001 O00A W002 53.1(9) . . . . ?
O00F W001 O00B W003 -103.5(9) . . . 7_656 ?
O00F W004 O009 W002 -53.0(9) . . . . ?
O00F W004 O00Q W006 103.9(11) . . . . ?
O00F W004 O011 W005 -26.6(17) . . . . ?
O00G W004 O009 W002 -155.0(9) . . . . ?
O00G W004 O00F W001 154.5(9) . . . . ?
O00G W004 O00Q W006 -154.2(11) . . . . ?
O00G W004 O011 W005 152.9(10) . . . . ?
O00H W003 O00C W005 -154.1(10) . . . . ?
O00H W003 O00V W002 155.0(10) . . . . ?
O00J W006 O00Q W004 153.5(11) . . . . ?
C00K C00O C010 N00I -159.5(7) . . . 2_756 ?
C00K C00O C010 N00I 20.5(7) 2_756 . . 2_756 ?
C00K C00O C010 N00I 20.5(7) . . . . ?
C00K C00O C010 N00I -159.5(7) 2_756 . . . ?
N00L C013 C18 C24 -7(2) . . . . ?
N00L C20 C24 C18 -13(2) . . . . ?
C00M N008 C00M C00K -1.2(8) 2_756 . . . ?
C00M C00K C00O C00K -1.1(8) . . . 2_756 ?
C00M C00K C00O C010 178.9(8) . . . . ?
C00O C00K C00M N008 2.3(16) . . . . ?
O00P W003 O00C W005 27.5(19) . . . . ?
O00P W003 O00V W002 52.6(10) . . . . ?
O00P W006 O00Q W004 -104.3(11) 7_656 . . . ?
O00Q W004 O009 W002 23.6(17) . . . . ?
O00Q W004 O00F W001 -103.7(9) . . . . ?
O00Q W004 O011 W005 50.9(11) . . . . ?
C00R C00S C012 N00E 1(2) . . . . ?
C00R C00U C00W N00E -2.5(19) . . . . ?
C00S C00R C00U C00W 3.1(18) . . . . ?
C00S C00R C00X N00I 8.9(16) . . . . ?
C00S C00R C00X N00N -170.1(10) . . . . ?
O00T W002 O00A W001 -154.9(9) . . . . ?
O00T W002 O00V W003 -154.5(10) . . . . ?
C00U C00R C00S C012 -2.2(19) . . . . ?
C00U C00R C00X N00I -172.0(11) . . . . ?
C00U C00R C00X N00N 9.0(15) . . . . ?
O00V W002 O00A W001 21.9(16) . . . . ?
O00V W003 O00C W005 105.1(11) . . . . ?
C00W N00E C012 C00S 0(2) . . . . ?
C00X N00I C010 N00I -4.7(6) . . . 2_756 ?
C00X N00I C010 C00O 175.3(6) . . . . ?
C00X N00N C00X N00I -5.7(8) 2_756 . . . ?
C00X N00N C00X C00R 173.2(11) 2_756 . . . ?
C00X C00R C00S C012 176.9(12) . . . . ?
C00X C00R C00U C00W -176.0(11) . . . . ?
O00Y C013 C18 C24 176.7(18) . . . . ?
O00Z W002 O00A W001 103.1(9) . . . . ?
O00Z W002 O00V W003 -52.4(10) . . . . ?
O00Z W006 O00Q W004 -24(2) 7_656 . . . ?
C010 N00I C00X N00N 10.3(14) . . . . ?
C010 N00I C00X C00R -168.5(8) . . . . ?
O011 W004 O009 W002 102.6(10) . . . . ?
O011 W004 O00F W001 -26.0(16) . . . . ?
O011 W004 O00Q W006 -51.8(11) . . . . ?
O011 W005 O00C W003 -104.8(11) . . . . ?
O011 W005 O00D W001 21.4(16) . . . 7_656 ?
O011 W005 O016 W006 52.9(11) . . . . ?
C012 N00E C00W C00U 1(2) . . . . ?
C013 N00L C20 C24 10(2) . . . . ?
C013 C18 C24 C20 12(2) . . . . ?
C014 N00L C013 O00Y -1(3) . . . . ?
C014 N00L C013 C18 -177.7(17) . . . . ?
C014 N00L C20 C24 -174.6(19) . . . . ?
O015 W001 O00A W002 154.8(9) . . . . ?
O015 W001 O00B W003 154.7(9) . . . 7_656 ?
O015 W001 O00F W004 -153.5(9) . . . . ?
O016 W005 O00C W003 -28.4(19) . . . . ?
O016 W005 O00D W001 102.3(9) . . . 7_656 ?
O016 W005 O011 W004 -51.8(11) . . . . ?
O016 W006 O00Q W004 52.0(11) . . . . ?
O13 W005 O00C W003 153.2(10) . . . . ?
O13 W005 O00D W001 -156.7(9) . . . 7_656 ?
O13 W005 O011 W004 -152.6(10) . . . . ?
O13 W005 O016 W006 155.2(11) . . . . ?
O14 W001 O00A W002 -37.5(9) . . . . ?
O14 W001 O00B W003 -11.6(8) . . . 7_656 ?
O14 W001 O00F W004 39.0(9) . . . . ?
O14 P007 O15 W004 55.1(10) 7_656 . . 7_656 ?
O14 P007 O15 W004 -124.9(10) . . . 7_656 ?
O14 P007 O15 W005 179.1(8) 7_656 . . 7_656 ?
O14 P007 O15 W005 -0.9(8) . . . 7_656 ?
O14 P007 O15 W006 -63.8(9) 7_656 . . 7_656 ?
O14 P007 O15 W006 116.2(9) . . . 7_656 ?
O14 P007 O15 O17 -125.3(8) . . . . ?
O14 P007 O15 O17 54.7(8) 7_656 . . . ?
O14 P007 O16 W002 131.0(10) . . . 7_656 ?
O14 P007 O16 W002 -49.0(10) 7_656 . . 7_656 ?
O14 P007 O16 W003 -1.3(8) . . . 7_656 ?
O14 P007 O16 W003 178.7(8) 7_656 . . 7_656 ?
O14 P007 O16 O14 180.000(2) 7_656 . . . ?
O14 P007 O16 O17 -50.9(9) 7_656 . . . ?
O14 P007 O16 O17 129.1(9) . . . . ?
O14 P007 O17 W001 179.0(8) . . . 7_656 ?
O14 P007 O17 W001 -1.0(8) 7_656 . . 7_656 ?
O14 P007 O17 W002 -55.6(11) . . . 7_656 ?
O14 P007 O17 W002 124.4(11) 7_656 . . 7_656 ?
O14 P007 O17 O14 180.000(3) . . . 7_656 ?
O14 P007 O17 O15 59.2(8) . . . . ?
O14 P007 O17 O15 -120.8(8) 7_656 . . . ?
O14 P007 O17 O16 126.2(9) 7_656 . . . ?
O14 P007 O17 O16 -53.8(9) . . . . ?
O14 O16 O17 W001 151.1(10) . . . 7_656 ?
O14 O16 O17 W002 -142.9(8) . . . 7_656 ?
O14 O16 O17 P007 38.6(6) . . . . ?
O14 O16 O17 O14 81.8(10) . . . 7_656 ?
O14 O16 O17 O15 -12.6(9) . . . . ?
O15 W004 O009 W002 40.8(10) 7_656 . . . ?
O15 W004 O00F W001 -41.0(9) 7_656 . . . ?
O15 W004 O00Q W006 7.9(10) 7_656 . . . ?
O15 W004 O011 W005 -9.6(9) 7_656 . . . ?
O15 W005 O00C W003 -43.4(11) 7_656 . . . ?
O15 W005 O00D W001 38.8(9) 7_656 . . 7_656 ?
O15 W005 O011 W004 9.5(9) 7_656 . . . ?
O15 W005 O016 W006 -6.5(9) 7_656 . . . ?
O15 W006 O00Q W004 -7.7(10) 7_656 . . . ?
O15 P007 O14 W001 -122.3(10) . . . . ?
O15 P007 O14 W001 57.7(10) 7_656 . . . ?
O15 P007 O14 O16 -68.3(8) 7_656 . . . ?
O15 P007 O14 O16 111.7(8) . . . . ?
O15 P007 O14 O17 -121.2(8) . . . 7_656 ?
O15 P007 O14 O17 58.8(8) 7_656 . . 7_656 ?
O15 P007 O16 W002 -114.5(10) 7_656 . . 7_656 ?
O15 P007 O16 W002 65.5(10) . . . 7_656 ?
O15 P007 O16 W003 113.3(9) 7_656 . . 7_656 ?
O15 P007 O16 W003 -66.7(9) . . . 7_656 ?
O15 P007 O16 O14 -65.4(8) . . . . ?
O15 P007 O16 O14 114.6(8) 7_656 . . . ?
O15 P007 O16 O17 63.6(9) . . . . ?
O15 P007 O16 O17 -116.4(9) 7_656 . . . ?
O15 P007 O17 W001 119.7(10) . . . 7_656 ?
O15 P007 O17 W001 -60.3(10) 7_656 . . 7_656 ?
O15 P007 O17 W002 -114.8(10) . . . 7_656 ?
O15 P007 O17 W002 65.2(10) 7_656 . . 7_656 ?
O15 P007 O17 O14 -59.2(8) 7_656 . . 7_656 ?
O15 P007 O17 O14 120.8(8) . . . 7_656 ?
O15 P007 O17 O15 180.000(2) 7_656 . . . ?
O15 P007 O17 O16 -113.1(8) . . . . ?
O15 P007 O17 O16 66.9(8) 7_656 . . . ?
O16 W002 O00A W001 36.6(9) 7_656 . . . ?
O16 W002 O00V W003 12.2(8) 7_656 . . . ?
O16 W003 O00C W005 42.6(11) 7_656 . . . ?
O16 W003 O00V W002 -12.2(8) 7_656 . . . ?
O16 P007 O14 W001 -54.0(10) 7_656 . . . ?
O16 P007 O14 W001 126.0(10) . . . . ?
O16 P007 O14 O16 180.000(2) 7_656 . . . ?
O16 P007 O14 O17 127.0(8) . . . 7_656 ?
O16 P007 O14 O17 -53.0(8) 7_656 . . 7_656 ?
O16 P007 O15 W004 119.0(10) 7_656 . . 7_656 ?
O16 P007 O15 W004 -61.0(10) . . . 7_656 ?
O16 P007 O15 W005 -117.1(9) 7_656 . . 7_656 ?
O16 P007 O15 W005 62.9(9) . . . 7_656 ?
O16 P007 O15 W006 -179.9(8) . . . 7_656 ?
O16 P007 O15 W006 0.1(8) 7_656 . . 7_656 ?
O16 P007 O15 O17 118.5(8) 7_656 . . . ?
O16 P007 O15 O17 -61.5(8) . . . . ?
O16 P007 O17 W001 52.8(11) 7_656 . . 7_656 ?
O16 P007 O17 W001 -127.2(11) . . . 7_656 ?
O16 P007 O17 W002 178.2(8) 7_656 . . 7_656 ?
O16 P007 O17 W002 -1.8(8) . . . 7_656 ?
O16 P007 O17 O14 53.8(9) 7_656 . . 7_656 ?
O16 P007 O17 O14 -126.2(9) . . . 7_656 ?
O16 P007 O17 O15 113.1(8) . . . . ?
O16 P007 O17 O15 -66.9(8) 7_656 . . . ?
O16 P007 O17 O16 180.003(4) 7_656 . . . ?
O17 W001 O00A W002 -10.5(8) 7_656 . . . ?
O17 W001 O00B W003 -38.5(9) 7_656 . . 7_656 ?
O17 W001 O00F W004 10.6(8) 7_656 . . . ?
O17 W002 O00A W001 10.4(8) 7_656 . . . ?
O17 W002 O00V W003 39.0(10) 7_656 . . . ?
O17 P007 O14 W001 179.0(8) . . . . ?
O17 P007 O14 W001 -1.0(8) 7_656 . . . ?
O17 P007 O14 O16 53.0(8) . . . . ?
O17 P007 O14 O16 -127.0(8) 7_656 . . . ?
O17 P007 O14 O17 180.000(2) . . . 7_656 ?
O17 P007 O15 W004 -179.5(8) 7_656 . . 7_656 ?
O17 P007 O15 W004 0.5(8) . . . 7_656 ?
O17 P007 O15 W005 -55.6(10) 7_656 . . 7_656 ?
O17 P007 O15 W005 124.4(10) . . . 7_656 ?
O17 P007 O15 W006 61.6(10) 7_656 . . 7_656 ?
O17 P007 O15 W006 -118.4(10) . . . 7_656 ?
O17 P007 O15 O17 179.998(2) 7_656 . . . ?
O17 P007 O16 W002 1.9(8) . . . 7_656 ?
O17 P007 O16 W002 -178.1(8) 7_656 . . 7_656 ?
O17 P007 O16 W003 49.6(10) 7_656 . . 7_656 ?
O17 P007 O16 W003 -130.4(10) . . . 7_656 ?
O17 P007 O16 O14 50.9(9) 7_656 . . . ?
O17 P007 O16 O14 -129.1(9) . . . . ?
O17 P007 O16 O17 180.001(5) 7_656 . . . ?
O17 O14 O16 W002 -149.1(12) 7_656 . . 7_656 ?
O17 O14 O16 W003 135.9(8) 7_656 . . 7_656 ?
O17 O14 O16 P007 -43.0(7) 7_656 . . . ?
O17 O14 O16 O17 -82.3(10) 7_656 . . . ?
C20 N00L C013 O00Y 174.4(15) . . . . ?
C20 N00L C013 C18 -2(2) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.362 663 251 ' '
2 0.000 0.500 0.188 663 251 ' '
