#------------------------------------------------------------------------------
#$Date: 2022-02-08 01:43:50 +0200 (Tue, 08 Feb 2022) $
#$Revision: 272848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/43/7244368.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_7244368
loop_
_publ_author_name
'Li, Lei'
'Zhang, Yue'
'Wang, Xiang'
'Xu, Na'
'Li, Xiao-Hui'
'Wang, Xiu-Li'
_publ_section_title
;
 Various amide derivatives induced Keggin-type SiW12O404−-based
 cobalt complexes: assembly, structure, electrochemical sensing and dye
 adsorption properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1195
_journal_page_last               1202
_journal_paper_doi               10.1039/D1CE01619A
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C42 H36 Co2 N12 O48 Si W12, 1[5H2O]'
_chemical_formula_sum            'C42 H36 Co2 N12 O48 Si W12'
_chemical_formula_weight         3828.98
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-17
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-11-17 deposited with the CCDC.	2022-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                100.9280(10)
_cell_angle_beta                 111.9070(10)
_cell_angle_gamma                99.1860(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8442(7)
_cell_length_b                   12.6156(8)
_cell_length_c                   15.1270(10)
_cell_measurement_reflns_used    2877
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     1992.1(2)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14695
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         1.508
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.761
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.744
_refine_diff_density_min         -4.520
_refine_diff_density_rms         0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         9799
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0949P)²+18.7866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6691
_reflns_number_total             9799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01619a2.cif
_cod_data_source_block           1
_cod_database_code               7244368
_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   0.125
_shelx_estimated_absorpt_t_min   0.100
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 Si1, O23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si1, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O9 \\sim W2 \\sim W5: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.001 within 2A
W2 \\sim O24 \\sim W4: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.01 within 2A
O19 \\sim W4 \\sim W6: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.01 within 2A
O24 \\sim W4 \\sim W2: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.001 within 2A
O17 \\sim W5 \\sim W3: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.001 within 2A
Uanis(O1) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O21) \\sim Ueq, Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O21(0.5) O11(0.5) O23(0.5) O6(0.5)
5.a Rotating group:
 O1W(H1WA,H1WB)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), N3(H3), C4(H4), C8(H8), C12(H12), C16(H16), C20(H20),
 C11(H11), C3(H3A), C15(H15), N5(H5), C2(H2), C17(H17), C19(H19), C5(H5A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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
W1 W 1.21098(5) 0.75238(5) 0.66192(5) 0.02790(16) Uani 1 1 d . . . . .
W4 W 0.88614(6) 0.71267(5) 0.60120(5) 0.03305(18) Uani 1 1 d . U . . .
W6 W 1.32487(5) 0.54311(6) 0.55695(5) 0.03358(18) Uani 1 1 d . . . . .
W3 W 1.05831(6) 0.56149(7) 0.75367(5) 0.0431(2) Uani 1 1 d . U . . .
W2 W 0.81990(7) 0.64191(6) 0.34761(6) 0.0502(3) Uani 1 1 d . U . . .
W5 W 1.14556(7) 0.69374(6) 0.40903(7) 0.0477(2) Uani 1 1 d . U . . .
Co1 Co 0.59949(19) 0.78644(18) 0.19926(14) 0.0293(5) Uani 1 1 d . . . . .
Si1 Si 1.000000 0.500000 0.500000 0.0186(11) Uani 1 2 d S U P . .
O2 O 0.4541(11) 0.6453(11) 0.1896(9) 0.041(3) Uani 1 1 d . . . . .
N2 N 0.5709(12) -0.3066(11) 0.0608(10) 0.030(3) Uani 1 1 d . . . . .
O3 O 1.1847(11) 0.6792(13) 0.7543(10) 0.054(4) Uani 1 1 d . . . . .
O4 O 0.4644(11) -0.1453(10) 0.1060(8) 0.039(3) Uani 1 1 d . . . . .
N1 N 0.3207(13) -0.1778(12) -0.0496(9) 0.037(3) Uani 1 1 d . . . . .
H1 H 0.287057 -0.224125 -0.107579 0.044 Uiso 1 1 calc R U . . .
N6 N 0.3396(14) 0.5863(12) 0.2705(12) 0.046(4) Uani 1 1 d . . . . .
H6 H 0.323729 0.601630 0.321855 0.055 Uiso 1 1 calc R U . . .
O5 O 0.7355(11) 0.7095(10) 0.2721(8) 0.041(3) Uani 1 1 d . . . . .
O10 O 1.0931(13) 0.5953(13) 0.8745(10) 0.059(4) Uani 1 1 d . . . . .
C1 C 0.2648(16) -0.0875(14) -0.0373(12) 0.035(4) Uani 1 1 d . . . . .
N3 N 0.5347(13) -0.4223(12) -0.0830(11) 0.040(3) Uani 1 1 d . . . . .
H3 H 0.543303 -0.472684 -0.125358 0.048 Uiso 1 1 calc R U . . .
O1W O 0.7398(13) 0.9197(10) 0.2217(10) 0.050(3) Uani 1 1 d . . . . .
H1WA H 0.798200 0.860209 0.211537 0.075 Uiso 1 1 d R U . . .
H1WB H 0.800449 0.995630 0.239001 0.075 Uiso 1 1 d R U . . .
C4 C 0.4487(17) -0.3609(14) -0.1021(12) 0.039(4) Uani 1 1 d . . . . .
H4 H 0.386049 -0.366826 -0.163745 0.046 Uiso 1 1 calc R U . . .
N4 N 0.5797(13) 0.8397(12) 0.3281(10) 0.037(3) Uani 1 1 d . . . . .
O14 O -0.0134(14) 0.1693(13) -0.1050(12) 0.078(5) Uani 1 1 d . . . . .
C6 C 0.4711(14) -0.2889(14) -0.0144(12) 0.032(3) Uani 1 1 d . . . . .
O16 O 1.3109(13) 0.8736(11) 0.7421(12) 0.072(5) Uani 1 1 d . U . . .
C8 C 0.6065(15) -0.3872(16) 0.0191(12) 0.040(4) Uani 1 1 d . . . . .
H8 H 0.671100 -0.417219 0.052950 0.048 Uiso 1 1 calc R U . . .
O18 O 1.1939(17) 0.7806(14) 0.5392(11) 0.075(5) Uani 1 1 d . . . . .
C10 C 0.1414(14) 0.2864(14) 0.0454(13) 0.033(3) Uani 1 1 d . U . . .
O20 O 0.9460(12) 0.6474(14) 0.7094(11) 0.061(4) Uani 1 1 d . . . . .
C12 C 0.0794(14) -0.0209(15) -0.0889(14) 0.042(4) Uani 1 1 d . . . . .
H12 H -0.006113 -0.034277 -0.127924 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2682(16) 0.4847(14) 0.1934(14) 0.039(4) Uani 1 1 d . . . . .
C16 C 0.2777(16) 0.1041(15) 0.0241(13) 0.039(4) Uani 1 1 d . . . . .
H16 H 0.325212 0.175260 0.063748 0.046 Uiso 1 1 calc R U . . .
O22 O 1.0548(12) 0.7892(15) 0.6376(11) 0.067(5) Uani 1 1 d . . . . .
C18 C 0.1484(15) 0.0867(16) -0.0313(14) 0.042(4) Uani 1 1 d . . . . .
C20 C 0.3358(17) 0.0187(14) 0.0210(13) 0.040(4) Uani 1 1 d . . . . .
H20 H 0.421945 0.031850 0.057734 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4182(13) -0.1996(13) 0.0168(10) 0.027(3) Uani 1 1 d . . . . .
C11 C 0.1976(17) 0.4865(16) 0.1009(14) 0.043(4) Uani 1 1 d . . . . .
H11 H 0.190678 0.554338 0.086537 0.051 Uiso 1 1 calc R U . . .
O24 O 0.8499(11) 0.7320(10) 0.4749(9) 0.0458(11) Uani 1 1 d . U . . .
C3 C 0.2047(15) 0.2884(15) 0.1481(12) 0.039(4) Uani 1 1 d . . . . .
H3A H 0.203401 0.221708 0.165832 0.047 Uiso 1 1 calc R U . . .
C13 C 0.0822(16) 0.1783(15) -0.0337(14) 0.044(4) Uani 1 1 d . . . . .
O26 O 1.4783(12) 0.5662(15) 0.5838(11) 0.073(5) Uani 1 1 d . U . . .
C7 C 0.5007(15) 0.7595(15) 0.3469(13) 0.039(4) Uani 1 1 d . . . . .
C15 C 0.1341(15) 0.3862(15) 0.0258(12) 0.039(4) Uani 1 1 d . . . . .
H15 H 0.086344 0.388248 -0.038229 0.046 Uiso 1 1 calc R U . . .
N5 N 0.6005(15) 0.8944(14) 0.4825(11) 0.049(4) Uani 1 1 d . . . . .
H5 H 0.625797 0.935768 0.541873 0.059 Uiso 1 1 calc R U . . .
O13 O 1.1709(18) 0.4716(17) 0.7490(17) 0.105(6) Uani 1 1 d . U . . .
O7 O 1.3222(18) 0.6670(14) 0.6502(12) 0.077(5) Uani 1 1 d . . . . .
C2 C 0.1361(16) -0.1073(17) -0.0887(14) 0.048(5) Uani 1 1 d . . . . .
H2 H 0.087749 -0.179758 -0.123355 0.058 Uiso 1 1 calc R U . . .
O15 O 0.8347(15) 0.8121(13) 0.6514(16) 0.082(6) Uani 1 1 d . . . . .
C17 C 0.2655(16) 0.3861(15) 0.2187(13) 0.039(4) Uani 1 1 d . . . . .
H17 H 0.305636 0.386382 0.284664 0.047 Uiso 1 1 calc R U . . .
O8 O 1.2760(16) 0.6196(13) 0.4575(10) 0.064(5) Uani 1 1 d . . . . .
C9 C 0.4301(13) 0.6568(13) 0.2632(11) 0.029(3) Uani 1 1 d . . . . .
O17 O 0.9265(11) 0.4343(11) 0.7076(9) 0.0527(15) Uani 1 1 d . U . . .
O9 O 0.9846(11) 0.7238(10) 0.3732(11) 0.0538(11) Uani 1 1 d . U . . .
C19 C 0.5177(18) 0.7926(16) 0.4413(14) 0.046(4) Uani 1 1 d . . . . .
H19 H 0.479622 0.752872 0.472994 0.055 Uiso 1 1 calc R U . . .
O19 O 0.7378(16) 0.5925(12) 0.5461(10) 0.082(6) Uani 1 1 d . U . . .
O1 O 1.3054(16) 0.4603(12) 0.6463(10) 0.074(5) Uani 1 1 d . U . . .
O21 O 1.0162(16) 0.4502(14) 0.6025(12) 0.016(4) Uani 0.5 1 d . U P . .
C5 C 0.6345(19) 0.9171(15) 0.4120(14) 0.049(5) Uani 1 1 d . . . . .
H5A H 0.692262 0.982317 0.421929 0.059 Uiso 1 1 calc R U . . .
O11 O 0.9661(17) 0.3977(16) 0.4075(15) 0.025(4) Uani 0.5 1 d . . P . .
O23 O 0.8811(15) 0.5556(15) 0.4855(13) 0.019(4) Uani 0.5 1 d . U P . .
O6 O 1.1282(16) 0.5922(15) 0.5318(13) 0.018(3) Uani 0.5 1 d . U P . .
O25 O 1.2129(15) 0.7809(11) 0.3639(11) 0.058(4) Uani 1 1 d . . . . .
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'
Co Co 0.3494 0.9721 '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'
Si Si 0.0817 0.0704 '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
O3 W1 O11 65.8(7) . 2_766 ?
O3 W1 O6 94.6(7) . . ?
O16 W1 O3 99.0(8) . . ?
O16 W1 O18 100.7(9) . . ?
O16 W1 O22 100.1(8) . . ?
O16 W1 O7 101.7(8) . . ?
O16 W1 O11 157.2(9) . 2_766 ?
O16 W1 O6 159.9(8) . . ?
O18 W1 O3 160.2(8) . . ?
O18 W1 O22 86.5(6) . . ?
O18 W1 O11 94.8(8) . 2_766 ?
O18 W1 O6 67.0(7) . . ?
O22 W1 O3 88.1(5) . . ?
O22 W1 O11 64.1(7) . 2_766 ?
O22 W1 O6 95.0(7) . . ?
O7 W1 O3 89.6(6) . . ?
O7 W1 O18 88.3(6) . . ?
O7 W1 O22 158.2(9) . . ?
O7 W1 O11 95.3(8) . 2_766 ?
O7 W1 O6 63.5(8) . . ?
O6 W1 O11 42.9(7) . 2_766 ?
O20 W4 O11 65.5(6) . 2_766 ?
O20 W4 O23 92.7(7) . . ?
O22 W4 O20 88.5(6) . . ?
O22 W4 O19 159.1(8) . . ?
O22 W4 O11 62.0(7) . 2_766 ?
O22 W4 O23 96.6(7) . . ?
O24 W4 O20 157.7(6) . . ?
O24 W4 O22 87.6(6) . . ?
O24 W4 O19 89.3(5) . . ?
O24 W4 O11 93.5(6) . 2_766 ?
O24 W4 O23 66.0(5) . . ?
O15 W4 O20 99.9(9) . . ?
O15 W4 O22 101.1(8) . . ?
O15 W4 O24 102.4(8) . . ?
O15 W4 O19 99.7(9) . . ?
O15 W4 O11 156.5(8) . 2_766 ?
O15 W4 O23 158.5(8) . . ?
O19 W4 O20 86.7(6) . . ?
O19 W4 O11 97.7(8) . 2_766 ?
O19 W4 O23 63.4(8) . . ?
O23 W4 O11 45.0(6) . 2_766 ?
O26 W6 O7 101.4(8) . . ?
O26 W6 O8 99.4(8) . . ?
O26 W6 O19 100.2(8) . 2_766 ?
O26 W6 O1 103.3(9) . . ?
O26 W6 O23 159.0(8) . 2_766 ?
O26 W6 O6 156.2(7) . . ?
O7 W6 O1 84.5(7) . . ?
O7 W6 O23 94.8(8) . 2_766 ?
O7 W6 O6 60.7(7) . . ?
O8 W6 O7 89.5(6) . . ?
O8 W6 O19 88.0(6) . 2_766 ?
O8 W6 O1 157.2(8) . . ?
O8 W6 O23 94.0(7) . 2_766 ?
O8 W6 O6 67.0(6) . . ?
O19 W6 O7 158.4(9) 2_766 . ?
O19 W6 O1 89.5(6) 2_766 . ?
O19 W6 O23 64.0(8) 2_766 2_766 ?
O19 W6 O6 98.7(7) 2_766 . ?
O1 W6 O23 64.8(6) . 2_766 ?
O1 W6 O6 91.0(7) . . ?
O23 W6 O6 44.8(6) 2_766 . ?
O3 W3 O21 96.2(6) . . ?
O3 W3 O11 61.6(6) . 2_766 ?
O10 W3 O3 98.4(7) . . ?
O10 W3 O20 101.2(7) . . ?
O10 W3 O13 100.6(9) . . ?
O10 W3 O17 101.3(7) . . ?
O10 W3 O21 157.4(7) . . ?
O10 W3 O11 154.7(7) . 2_766 ?
O20 W3 O3 86.3(6) . . ?
O20 W3 O13 157.5(9) . . ?
O20 W3 O21 96.9(7) . . ?
O20 W3 O11 64.4(6) . 2_766 ?
O13 W3 O3 84.9(8) . . ?
O13 W3 O21 63.6(8) . . ?
O13 W3 O11 93.3(9) . 2_766 ?
O17 W3 O3 160.3(6) . . ?
O17 W3 O20 91.0(6) . . ?
O17 W3 O13 90.3(7) . . ?
O17 W3 O21 64.7(6) . . ?
O17 W3 O11 99.7(6) . 2_766 ?
O21 W3 O11 47.5(6) . 2_766 ?
O5 W2 O24 101.6(6) . . ?
O5 W2 O13 98.6(8) . 2_766 ?
O5 W2 O9 98.5(6) . . ?
O5 W2 O1 101.5(6) . 2_766 ?
O5 W2 O21 151.5(6) . 2_766 ?
O5 W2 O23 156.7(6) . . ?
O24 W2 O21 98.8(5) . 2_766 ?
O24 W2 O23 63.2(6) . . ?
O13 W2 O24 159.6(8) 2_766 . ?
O13 W2 O9 89.5(8) 2_766 . ?
O13 W2 O21 61.5(7) 2_766 2_766 ?
O13 W2 O23 98.0(9) 2_766 . ?
O9 W2 O24 85.5(6) . . ?
O9 W2 O21 63.5(6) . 2_766 ?
O9 W2 O23 97.8(6) . . ?
O1 W2 O24 89.5(7) 2_766 . ?
O1 W2 O13 88.5(9) 2_766 2_766 ?
O1 W2 O9 160.0(6) 2_766 . ?
O1 W2 O21 98.3(7) 2_766 2_766 ?
O1 W2 O23 62.9(6) 2_766 . ?
O21 W2 O23 51.7(6) 2_766 . ?
O18 W5 O8 89.6(6) . . ?
O18 W5 O17 160.5(7) . 2_766 ?
O18 W5 O9 89.3(7) . . ?
O18 W5 O21 100.0(7) . 2_766 ?
O18 W5 O6 63.0(6) . . ?
O8 W5 O17 84.9(6) . 2_766 ?
O8 W5 O21 94.8(7) . 2_766 ?
O8 W5 O6 65.0(6) . . ?
O17 W5 O21 61.9(6) 2_766 2_766 ?
O17 W5 O6 97.8(6) 2_766 . ?
O9 W5 O8 158.5(6) . . ?
O9 W5 O17 89.0(6) . 2_766 ?
O9 W5 O21 64.3(6) . 2_766 ?
O9 W5 O6 95.6(6) . . ?
O21 W5 O6 48.9(6) 2_766 . ?
O25 W5 O18 101.7(8) . . ?
O25 W5 O8 100.0(7) . . ?
O25 W5 O17 97.7(7) . 2_766 ?
O25 W5 O9 101.2(7) . . ?
O25 W5 O21 153.7(7) . 2_766 ?
O25 W5 O6 157.2(7) . . ?
N2 Co1 O2 84.3(5) 1_565 . ?
N2 Co1 O4 79.1(5) 1_565 1_565 ?
N2 Co1 O5 92.8(5) 1_565 . ?
O4 Co1 O2 92.9(5) 1_565 . ?
O5 Co1 O2 88.4(5) . . ?
O5 Co1 O4 171.6(5) . 1_565 ?
O1W Co1 O2 174.8(5) . . ?
O1W Co1 N2 100.3(6) . 1_565 ?
O1W Co1 O4 90.2(5) . 1_565 ?
O1W Co1 O5 89.1(5) . . ?
O1W Co1 N4 97.6(6) . . ?
N4 Co1 O2 77.8(5) . . ?
N4 Co1 N2 161.9(6) . 1_565 ?
N4 Co1 O4 99.1(5) . 1_565 ?
N4 Co1 O5 89.3(5) . . ?
O21 Si1 O21 180.0 . 2_766 ?
O11 Si1 O21 108.9(9) 2_766 2_766 ?
O11 Si1 O21 71.1(9) 2_766 . ?
O11 Si1 O21 108.9(9) . . ?
O11 Si1 O21 71.1(9) . 2_766 ?
O11 Si1 O11 180.0 2_766 . ?
O11 Si1 O23 110.6(9) 2_766 2_766 ?
O11 Si1 O23 69.4(9) 2_766 . ?
O11 Si1 O23 110.6(9) . . ?
O11 Si1 O23 69.4(9) . 2_766 ?
O11 Si1 O6 115.8(9) 2_766 2_766 ?
O11 Si1 O6 115.8(9) . . ?
O11 Si1 O6 64.2(9) 2_766 . ?
O11 Si1 O6 64.2(9) . 2_766 ?
O23 Si1 O21 102.5(8) 2_766 2_766 ?
O23 Si1 O21 77.5(8) . 2_766 ?
O23 Si1 O21 77.5(8) 2_766 . ?
O23 Si1 O21 102.5(8) . . ?
O23 Si1 O23 180.0 . 2_766 ?
O6 Si1 O21 106.1(8) . . ?
O6 Si1 O21 73.9(8) 2_766 . ?
O6 Si1 O21 73.9(8) . 2_766 ?
O6 Si1 O21 106.1(8) 2_766 2_766 ?
O6 Si1 O23 111.9(9) 2_766 2_766 ?
O6 Si1 O23 68.1(9) 2_766 . ?
O6 Si1 O23 68.1(9) . 2_766 ?
O6 Si1 O23 111.9(9) . . ?
O6 Si1 O6 180.0(16) 2_766 . ?
C9 O2 Co1 113.8(10) . . ?
C6 N2 Co1 112.1(11) . 1_545 ?
C8 N2 Co1 141.0(10) . 1_545 ?
C8 N2 C6 106.3(13) . . ?
W1 O3 W3 137.3(7) . . ?
C21 O4 Co1 112.8(10) . 1_545 ?
C1 N1 H1 115.8 . . ?
C21 N1 H1 115.8 . . ?
C21 N1 C1 128.3(13) . . ?
C14 N6 H6 119.7 . . ?
C9 N6 H6 119.7 . . ?
C9 N6 C14 120.6(16) . . ?
W2 O5 Co1 164.1(8) . . ?
C20 C1 N1 121.9(15) . . ?
C20 C1 C2 120.1(16) . . ?
C2 C1 N1 117.9(15) . . ?
C4 N3 H3 126.9 . . ?
C4 N3 C8 106.2(16) . . ?
C8 N3 H3 126.9 . . ?
Co1 O1W H1WA 88.9 . . ?
Co1 O1W H1WB 168.4 . . ?
H1WA O1W H1WB 102.2 . . ?
N3 C4 H4 126.3 . . ?
N3 C4 C6 107.4(14) . . ?
C6 C4 H4 126.3 . . ?
C7 N4 Co1 114.5(12) . . ?
C5 N4 Co1 140.5(14) . . ?
C5 N4 C7 103.2(16) . . ?
N2 C6 C21 115.0(14) . . ?
C4 C6 N2 109.2(14) . . ?
C4 C6 C21 135.8(14) . . ?
N2 C8 N3 110.9(14) . . ?
N2 C8 H8 124.5 . . ?
N3 C8 H8 124.5 . . ?
W5 O18 W1 136.2(9) . . ?
C3 C10 C13 120.8(15) . . ?
C15 C10 C3 116.6(16) . . ?
C15 C10 C13 122.4(16) . . ?
W3 O20 W4 138.6(8) . . ?
C18 C12 H12 119.6 . . ?
C2 C12 H12 119.6 . . ?
C2 C12 C18 120.7(15) . . ?
C11 C14 N6 121.2(16) . . ?
C11 C14 C17 120.5(17) . . ?
C17 C14 N6 118.0(17) . . ?
C18 C16 H16 119.3 . . ?
C20 C16 H16 119.3 . . ?
C20 C16 C18 121.5(17) . . ?
W4 O22 W1 137.3(10) . . ?
C12 C18 C16 118.0(16) . . ?
C12 C18 C13 118.8(14) . . ?
C16 C18 C13 123.2(16) . . ?
C1 C20 H20 120.4 . . ?
C16 C20 C1 119.2(16) . . ?
C16 C20 H20 120.4 . . ?
O4 C21 N1 120.8(15) . . ?
O4 C21 C6 119.7(12) . . ?
N1 C21 C6 119.5(13) . . ?
C14 C11 H11 120.0 . . ?
C14 C11 C15 120.1(17) . . ?
C15 C11 H11 120.0 . . ?
W4 O24 W2 136.8(7) . . ?
C10 C3 H3A 119.6 . . ?
C17 C3 C10 120.8(16) . . ?
C17 C3 H3A 119.6 . . ?
O14 C13 C10 119.5(17) . . ?
O14 C13 C18 119.7(17) . . ?
C18 C13 C10 120.4(14) . . ?
N4 C7 C9 114.7(15) . . ?
C19 C7 N4 109.2(16) . . ?
C19 C7 C9 135.8(16) . . ?
C10 C15 C11 121.0(16) . . ?
C10 C15 H15 119.5 . . ?
C11 C15 H15 119.5 . . ?
C19 N5 H5 127.1 . . ?
C5 N5 H5 127.1 . . ?
C5 N5 C19 105.8(16) . . ?
W2 O13 W3 136.4(12) 2_766 . ?
W1 O7 W6 138.4(11) . . ?
C1 C2 H2 119.8 . . ?
C12 C2 C1 120.3(17) . . ?
C12 C2 H2 119.8 . . ?
C14 C17 H17 120.0 . . ?
C3 C17 C14 120.1(17) . . ?
C3 C17 H17 120.0 . . ?
W6 O8 W5 135.6(8) . . ?
O2 C9 N6 124.2(15) . . ?
O2 C9 C7 118.5(14) . . ?
N6 C9 C7 117.2(15) . . ?
W3 O17 W5 134.3(8) . 2_766 ?
W5 O9 W2 135.5(7) . . ?
C7 C19 N5 107.7(17) . . ?
C7 C19 H19 126.1 . . ?
N5 C19 H19 126.1 . . ?
W6 O19 W4 134.8(12) 2_766 . ?
W2 O1 W6 137.9(8) 2_766 . ?
W3 O21 W2 98.2(6) . 2_766 ?
W3 O21 W5 98.9(7) . 2_766 ?
W5 O21 W2 96.6(6) 2_766 2_766 ?
Si1 O21 W3 123.4(9) . . ?
Si1 O21 W2 115.2(9) . 2_766 ?
Si1 O21 W5 119.3(8) . 2_766 ?
N4 C5 N5 114.0(16) . . ?
N4 C5 H5A 123.0 . . ?
N5 C5 H5A 123.0 . . ?
W1 O11 W4 95.8(7) 2_766 2_766 ?
W1 O11 W3 95.1(7) 2_766 2_766 ?
W4 O11 W3 91.5(7) 2_766 2_766 ?
Si1 O11 W1 126.4(10) . 2_766 ?
Si1 O11 W4 122.0(10) . 2_766 ?
Si1 O11 W3 117.9(10) . 2_766 ?
W4 O23 W2 93.7(6) . . ?
W6 O23 W4 97.2(7) 2_766 . ?
W6 O23 W2 94.0(6) 2_766 . ?
Si1 O23 W4 123.6(9) . . ?
Si1 O23 W6 125.0(9) . 2_766 ?
Si1 O23 W2 115.6(9) . . ?
W1 O6 W6 96.5(6) . . ?
W1 O6 W5 93.7(6) . . ?
W6 O6 W5 91.9(6) . . ?
Si1 O6 W1 126.5(10) . . ?
Si1 O6 W6 122.1(9) . . ?
Si1 O6 W5 117.8(8) . . ?
Si1 O6 O11 57.4(9) . 2_766 ?
Si1 O6 O23 56.7(8) . 2_766 ?
O11 O6 W1 69.1(9) 2_766 . ?
O11 O6 W6 137.7(11) 2_766 . ?
O11 O6 W5 127.4(11) 2_766 . ?
O11 O6 O23 97.9(12) 2_766 2_766 ?
O23 O6 W1 137.5(10) 2_766 . ?
O23 O6 W6 65.3(8) 2_766 . ?
O23 O6 W5 123.4(11) 2_766 . ?
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
W1 O3 1.904(13) . ?
W1 O16 1.691(13) . ?
W1 O18 1.900(13) . ?
W1 O22 1.898(14) . ?
W1 O7 1.866(14) . ?
W1 O11 2.329(18) 2_766 ?
W1 O6 2.311(18) . ?
W4 O20 1.921(12) . ?
W4 O22 1.894(14) . ?
W4 O24 1.868(12) . ?
W4 O15 1.658(15) . ?
W4 O19 1.912(14) . ?
W4 O11 2.43(2) 2_766 ?
W4 O23 2.36(2) . ?
W6 O26 1.669(13) . ?
W6 O7 1.909(16) . ?
W6 O8 1.899(12) . ?
W6 O19 1.904(15) 2_766 ?
W6 O1 1.914(13) . ?
W6 O23 2.339(16) 2_766 ?
W6 O6 2.417(18) . ?
W3 O3 1.929(14) . ?
W3 O10 1.668(13) . ?
W3 O20 1.861(13) . ?
W3 O13 1.896(19) . ?
W3 O17 1.860(13) . ?
W3 O21 2.271(17) . ?
W3 O11 2.51(2) 2_766 ?
W2 O5 1.680(10) . ?
W2 O24 1.913(13) . ?
W2 O13 1.89(2) 2_766 ?
W2 O9 1.914(13) . ?
W2 O1 1.847(14) 2_766 ?
W2 O21 2.376(17) 2_766 ?
W2 O23 2.459(16) . ?
W5 O18 1.883(16) . ?
W5 O8 1.917(13) . ?
W5 O17 1.951(12) 2_766 ?
W5 O9 1.900(13) . ?
W5 O21 2.349(18) 2_766 ?
W5 O6 2.497(17) . ?
W5 O25 1.650(14) . ?
Co1 O2 2.212(12) . ?
Co1 N2 2.071(14) 1_565 ?
Co1 O4 2.123(10) 1_565 ?
Co1 O5 2.081(11) . ?
Co1 O1W 2.043(13) . ?
Co1 N4 2.050(15) . ?
Si1 O21 1.738(17) . ?
Si1 O21 1.738(17) 2_766 ?
Si1 O11 1.59(2) 2_766 ?
Si1 O11 1.59(2) . ?
Si1 O23 1.633(19) . ?
Si1 O23 1.633(19) 2_766 ?
Si1 O6 1.603(17) . ?
Si1 O6 1.603(17) 2_766 ?
O2 C9 1.236(19) . ?
N2 C6 1.385(18) . ?
N2 C8 1.30(2) . ?
O4 C21 1.253(18) . ?
N1 H1 0.8600 . ?
N1 C1 1.42(2) . ?
N1 C21 1.326(17) . ?
N6 H6 0.8600 . ?
N6 C14 1.44(2) . ?
N6 C9 1.33(2) . ?
C1 C20 1.39(2) . ?
C1 C2 1.38(2) . ?
N3 H3 0.8600 . ?
N3 C4 1.36(2) . ?
N3 C8 1.40(2) . ?
O1W H1WA 1.1253 . ?
O1W H1WB 1.0234 . ?
C4 H4 0.9300 . ?
C4 C6 1.36(2) . ?
N4 C7 1.41(2) . ?
N4 C5 1.30(2) . ?
O14 C13 1.21(2) . ?
C6 C21 1.46(2) . ?
C8 H8 0.9300 . ?
C10 C3 1.44(2) . ?
C10 C13 1.49(2) . ?
C10 C15 1.36(2) . ?
C12 H12 0.9300 . ?
C12 C18 1.39(2) . ?
C12 C2 1.37(2) . ?
C14 C11 1.34(2) . ?
C14 C17 1.37(2) . ?
C16 H16 0.9300 . ?
C16 C18 1.40(2) . ?
C16 C20 1.37(2) . ?
C18 C13 1.50(3) . ?
C20 H20 0.9300 . ?
C11 H11 0.9300 . ?
C11 C15 1.40(2) . ?
C3 H3A 0.9300 . ?
C3 C17 1.35(2) . ?
C7 C9 1.49(2) . ?
C7 C19 1.34(3) . ?
C15 H15 0.9300 . ?
N5 H5 0.8600 . ?
N5 C19 1.36(2) . ?
N5 C5 1.33(2) . ?
C2 H2 0.9300 . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C5 H5A 0.9300 . ?
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 O2 C9 N6 175.0(13) . . . . ?
Co1 O2 C9 C7 -1.0(18) . . . . ?
Co1 N2 C6 C4 -173.6(11) 1_545 . . . ?
Co1 N2 C6 C21 7.7(17) 1_545 . . . ?
Co1 N2 C8 N3 171.5(13) 1_545 . . . ?
Co1 O4 C21 N1 170.9(12) 1_545 . . . ?
Co1 O4 C21 C6 -8.4(18) 1_545 . . . ?
Co1 N4 C7 C9 -9.0(18) . . . . ?
Co1 N4 C7 C19 165.5(13) . . . . ?
Co1 N4 C5 N5 -161.8(15) . . . . ?
N2 C6 C21 O4 1(2) . . . . ?
N2 C6 C21 N1 -178.8(14) . . . . ?
O3 W1 O18 W5 -27(3) . . . . ?
O3 W1 O22 W4 -53.6(12) . . . . ?
O3 W1 O7 W6 105.4(12) . . . . ?
O3 W3 O20 W4 57.5(14) . . . . ?
O3 W3 O13 W2 -105.4(18) . . . 2_766 ?
O3 W3 O17 W5 20(2) . . . 2_766 ?
N1 C1 C20 C16 175.1(16) . . . . ?
N1 C1 C2 C12 -172.3(18) . . . . ?
N6 C14 C11 C15 176.7(16) . . . . ?
N6 C14 C17 C3 -176.9(16) . . . . ?
O10 W3 O20 W4 155.4(13) . . . . ?
O10 W3 O13 W2 157.0(17) . . . 2_766 ?
O10 W3 O17 W5 -157.0(10) . . . 2_766 ?
C1 N1 C21 O4 9(3) . . . . ?
C1 N1 C21 C6 -172.1(16) . . . . ?
N3 C4 C6 N2 -1(2) . . . . ?
N3 C4 C6 C21 177.3(18) . . . . ?
C4 N3 C8 N2 -2(2) . . . . ?
C4 C6 C21 O4 -177.7(19) . . . . ?
C4 C6 C21 N1 3(3) . . . . ?
N4 C7 C9 O2 7(2) . . . . ?
N4 C7 C9 N6 -169.6(15) . . . . ?
N4 C7 C19 N5 3(2) . . . . ?
C6 N2 C8 N3 1.5(19) . . . . ?
O16 W1 O18 W5 158.5(13) . . . . ?
O16 W1 O22 W4 -152.4(12) . . . . ?
O16 W1 O7 W6 -155.5(13) . . . . ?
C8 N2 C6 C4 -0.3(19) . . . . ?
C8 N2 C6 C21 -179.0(14) . . . . ?
C8 N3 C4 C6 1.8(19) . . . . ?
O18 W1 O22 W4 107.3(13) . . . . ?
O18 W1 O7 W6 -54.9(13) . . . . ?
C10 C3 C17 C14 0(3) . . . . ?
O20 W4 O22 W1 52.8(12) . . . . ?
O20 W4 O24 W2 24(2) . . . . ?
O20 W3 O13 W2 -38(3) . . . 2_766 ?
O20 W3 O17 W5 101.4(10) . . . 2_766 ?
C12 C18 C13 O14 -24(3) . . . . ?
C12 C18 C13 C10 163.2(17) . . . . ?
C14 N6 C9 O2 5(3) . . . . ?
C14 N6 C9 C7 -179.2(15) . . . . ?
C14 C11 C15 C10 1(3) . . . . ?
C16 C18 C13 O14 154(2) . . . . ?
C16 C18 C13 C10 -19(3) . . . . ?
O22 W1 O18 W5 -101.8(14) . . . . ?
O22 W1 O7 W6 21(2) . . . . ?
O22 W4 O24 W2 103.6(11) . . . . ?
C18 C12 C2 C1 -5(3) . . . . ?
C18 C16 C20 C1 -1(3) . . . . ?
C20 C1 C2 C12 5(3) . . . . ?
C20 C16 C18 C12 1(3) . . . . ?
C20 C16 C18 C13 -177.2(18) . . . . ?
C21 N1 C1 C20 37(3) . . . . ?
C21 N1 C1 C2 -145.4(19) . . . . ?
C11 C14 C17 C3 9(3) . . . . ?
O24 W4 O22 W1 -105.2(12) . . . . ?
O24 W2 O5 Co1 -55(3) . . . . ?
C3 C10 C13 O14 145.2(19) . . . . ?
C3 C10 C13 C18 -42(2) . . . . ?
C3 C10 C15 C11 7(2) . . . . ?
C13 C10 C3 C17 175.4(17) . . . . ?
C13 C10 C15 C11 -175.9(17) . . . . ?
O26 W6 O8 W5 -152.3(13) . . . . ?
C7 N4 C5 N5 1(2) . . . . ?
C15 C10 C3 C17 -7(2) . . . . ?
C15 C10 C13 O14 -32(3) . . . . ?
C15 C10 C13 C18 140.8(18) . . . . ?
O13 W3 O20 W4 -10(3) . . . . ?
O13 W3 O17 W5 -56.1(12) . . . 2_766 ?
O13 W2 O5 Co1 127(3) 2_766 . . . ?
O7 W1 O18 W5 57.0(14) . . . . ?
O7 W1 O22 W4 31(2) . . . . ?
O7 W6 O8 W5 -50.9(14) . . . . ?
C2 C1 C20 C16 -2(3) . . . . ?
C2 C12 C18 C16 2(3) . . . . ?
C2 C12 C18 C13 -179.8(19) . . . . ?
O15 W4 O22 W1 152.6(13) . . . . ?
O15 W4 O24 W2 -155.6(11) . . . . ?
C17 C14 C11 C15 -9(3) . . . . ?
O8 W5 O18 W1 -57.3(13) . . . . ?
C9 N6 C14 C11 -62(2) . . . . ?
C9 N6 C14 C17 124.1(18) . . . . ?
C9 C7 C19 N5 175.9(19) . . . . ?
O17 W3 O20 W4 -102.9(14) . . . . ?
O17 W3 O13 W2 55.5(18) . . . 2_766 ?
O17 W5 O18 W1 16(3) 2_766 . . . ?
O9 W2 O5 Co1 -143(3) . . . . ?
O9 W5 O18 W1 101.3(13) . . . . ?
C19 C7 C9 O2 -166(2) . . . . ?
C19 C7 C9 N6 18(3) . . . . ?
C19 N5 C5 N4 1(2) . . . . ?
O19 W4 O22 W1 -24(2) . . . . ?
O19 W4 O24 W2 -55.8(12) . . . . ?
O19 W6 O8 W5 107.6(14) 2_766 . . . ?
O1 W6 O8 W5 24(3) . . . . ?
O1 W2 O5 Co1 36(3) 2_766 . . . ?
O21 W3 O20 W4 -38.3(14) . . . . ?
O21 W3 O13 W2 -5.9(15) . . . 2_766 ?
O21 W3 O17 W5 4.3(9) . . . 2_766 ?
O21 W2 O5 Co1 169(2) 2_766 . . . ?
O21 W5 O18 W1 37.6(14) 2_766 . . . ?
O21 Si1 O11 W1 -119.2(13) 2_766 . . 2_766 ?
O21 Si1 O11 W1 60.8(13) . . . 2_766 ?
O21 Si1 O11 W4 -66.7(12) . . . 2_766 ?
O21 Si1 O11 W4 113.3(12) 2_766 . . 2_766 ?
O21 Si1 O11 W3 1.8(8) 2_766 . . 2_766 ?
O21 Si1 O11 W3 -178.2(8) . . . 2_766 ?
O21 Si1 O23 W4 -114.6(11) 2_766 . . . ?
O21 Si1 O23 W4 65.4(11) . . . . ?
O21 Si1 O23 W6 -65.2(12) . . . 2_766 ?
O21 Si1 O23 W6 114.8(12) 2_766 . . 2_766 ?
O21 Si1 O23 W2 -0.7(8) 2_766 . . . ?
O21 Si1 O23 W2 179.3(8) . . . . ?
O21 Si1 O6 W1 121.2(12) 2_766 . . . ?
O21 Si1 O6 W1 -58.8(12) . . . . ?
O21 Si1 O6 W6 -109.7(11) 2_766 . . . ?
O21 Si1 O6 W6 70.3(11) . . . . ?
O21 Si1 O6 W5 -177.6(9) . . . . ?
O21 Si1 O6 W5 2.4(9) 2_766 . . . ?
O21 Si1 O6 O11 -59.1(11) . . . 2_766 ?
O21 Si1 O6 O11 120.9(11) 2_766 . . 2_766 ?
O21 Si1 O6 O23 68.9(10) . . . 2_766 ?
O21 Si1 O6 O23 -111.1(10) 2_766 . . 2_766 ?
C5 N4 C7 C9 -176.9(16) . . . . ?
C5 N4 C7 C19 -2(2) . . . . ?
C5 N5 C19 C7 -3(2) . . . . ?
O11 W1 O18 W5 -38.2(14) 2_766 . . . ?
O11 W1 O22 W4 10.2(11) 2_766 . . . ?
O11 W1 O7 W6 39.8(13) 2_766 . . . ?
O11 W4 O22 W1 -10.0(11) 2_766 . . . ?
O11 W4 O24 W2 41.9(11) 2_766 . . . ?
O11 W3 O20 W4 -2.6(12) 2_766 . . . ?
O11 W3 O13 W2 -44.3(18) 2_766 . . 2_766 ?
O11 W3 O17 W5 37.3(11) 2_766 . . 2_766 ?
O11 Si1 O21 W3 -177.9(10) . . . . ?
O11 Si1 O21 W3 2.1(10) 2_766 . . . ?
O11 Si1 O21 W2 62.1(11) . . . 2_766 ?
O11 Si1 O21 W2 -117.9(11) 2_766 . . 2_766 ?
O11 Si1 O21 W5 -52.2(12) . . . 2_766 ?
O11 Si1 O21 W5 127.8(12) 2_766 . . 2_766 ?
O11 Si1 O23 W4 1.4(10) 2_766 . . . ?
O11 Si1 O23 W4 -178.6(10) . . . . ?
O11 Si1 O23 W6 -129.2(14) 2_766 . . 2_766 ?
O11 Si1 O23 W6 50.8(14) . . . 2_766 ?
O11 Si1 O23 W2 -64.7(11) . . . . ?
O11 Si1 O23 W2 115.3(11) 2_766 . . . ?
O11 Si1 O6 W1 -179.7(10) . . . . ?
O11 Si1 O6 W1 0.3(10) 2_766 . . . ?
O11 Si1 O6 W6 129.4(13) 2_766 . . . ?
O11 Si1 O6 W6 -50.6(13) . . . . ?
O11 Si1 O6 W5 61.5(13) . . . . ?
O11 Si1 O6 W5 -118.5(13) 2_766 . . . ?
O11 Si1 O6 O11 180.000(1) . . . 2_766 ?
O11 Si1 O6 O23 -52.0(11) . . . 2_766 ?
O11 Si1 O6 O23 128.0(11) 2_766 . . 2_766 ?
O23 W4 O22 W1 -39.7(12) . . . . ?
O23 W4 O24 W2 5.3(9) . . . . ?
O23 W6 O8 W5 43.9(14) 2_766 . . . ?
O23 W2 O5 Co1 -9(4) . . . . ?
O23 Si1 O21 W3 -60.7(11) . . . . ?
O23 Si1 O21 W3 119.3(11) 2_766 . . . ?
O23 Si1 O21 W2 179.3(9) . . . 2_766 ?
O23 Si1 O21 W2 -0.7(9) 2_766 . . 2_766 ?
O23 Si1 O21 W5 65.1(11) . . . 2_766 ?
O23 Si1 O21 W5 -114.9(11) 2_766 . . 2_766 ?
O23 Si1 O11 W1 128.9(14) 2_766 . . 2_766 ?
O23 Si1 O11 W1 -51.1(14) . . . 2_766 ?
O23 Si1 O11 W4 1.3(9) 2_766 . . 2_766 ?
O23 Si1 O11 W4 -178.7(9) . . . 2_766 ?
O23 Si1 O11 W3 69.8(11) . . . 2_766 ?
O23 Si1 O11 W3 -110.2(11) 2_766 . . 2_766 ?
O23 Si1 O6 W1 -127.7(13) 2_766 . . . ?
O23 Si1 O6 W1 52.3(13) . . . . ?
O23 Si1 O6 W6 1.4(9) 2_766 . . . ?
O23 Si1 O6 W6 -178.6(9) . . . . ?
O23 Si1 O6 W5 -66.5(12) . . . . ?
O23 Si1 O6 W5 113.5(12) 2_766 . . . ?
O23 Si1 O6 O11 52.0(11) . . . 2_766 ?
O23 Si1 O6 O11 -128.0(11) 2_766 . . 2_766 ?
O23 Si1 O6 O23 179.999(1) . . . 2_766 ?
O6 W1 O18 W5 -4.8(11) . . . . ?
O6 W1 O22 W4 40.8(12) . . . . ?
O6 W1 O7 W6 10.1(11) . . . . ?
O6 W6 O8 W5 7.3(12) . . . . ?
O6 W5 O18 W1 4.6(11) . . . . ?
O6 Si1 O21 W3 56.8(12) . . . . ?
O6 Si1 O21 W3 -123.2(12) 2_766 . . . ?
O6 Si1 O21 W2 -63.2(11) . . . 2_766 ?
O6 Si1 O21 W2 116.8(11) 2_766 . . 2_766 ?
O6 Si1 O21 W5 -177.4(9) . . . 2_766 ?
O6 Si1 O21 W5 2.6(9) 2_766 . . 2_766 ?
O6 Si1 O11 W1 0.3(10) 2_766 . . 2_766 ?
O6 Si1 O11 W1 -179.7(10) . . . 2_766 ?
O6 Si1 O11 W4 52.7(14) . . . 2_766 ?
O6 Si1 O11 W4 -127.3(14) 2_766 . . 2_766 ?
O6 Si1 O11 W3 121.2(12) 2_766 . . 2_766 ?
O6 Si1 O11 W3 -58.8(12) . . . 2_766 ?
O6 Si1 O23 W4 132.1(13) 2_766 . . . ?
O6 Si1 O23 W4 -47.9(13) . . . . ?
O6 Si1 O23 W6 1.5(10) 2_766 . . 2_766 ?
O6 Si1 O23 W6 -178.5(10) . . . 2_766 ?
O6 Si1 O23 W2 66.0(11) . . . . ?
O6 Si1 O23 W2 -114.0(11) 2_766 . . . ?
O25 W5 O18 W1 -157.4(13) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 292.3 48.0 '5 H2O'
