#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:33:06 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/70/7057085.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_7057085
loop_
_publ_author_name
'Shmakova, Alexandra A.'
'Akhmetova, Maria M.'
'Volchek, Victoria V.'
'Romanova, Tamara E.'
'Korolkov, Ilya'
'Sheven, Dmitri G.'
'Adonin, Sergey A.'
'Abramov, Pavel A.'
'Sokolov, Maxim N.'
_publ_section_title
;
 A HPLC-ICP-AES technique for the screening of [XW11NbO40]n−
 aqueous solutions
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7940
_journal_paper_doi               10.1039/C7NJ04702A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C36 H84 Co2 N12 O52 P W12'
_chemical_formula_weight         3872.18
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-03-01 deposited with the CCDC.
2018-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.8751(6)
_cell_length_b                   15.8751(6)
_cell_length_c                   31.9698(14)
_cell_measurement_reflns_used    2417
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.0750
_cell_measurement_theta_min      3.8190
_cell_volume                     6977.6(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            6745
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.556
_diffrn_reflns_theta_min         3.514
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.765
_exptl_crystal_description       plate
_exptl_crystal_F_000             5271
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_refine_diff_density_max         3.509
_refine_diff_density_min         -4.374
_refine_diff_density_rms         0.370
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4974
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0502
_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)+(0.0706P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.830
_reflns_number_gt                4549
_reflns_number_total             4974
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c7nj04702a2.cif
_cod_data_source_block           1_b_sq
_cod_depositor_comments
'Adding full bibliography for 7057085--7057086.cif.'
_cod_original_cell_volume        6977.6(6)
_cod_database_code               7057085
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.135
_shelx_estimated_absorpt_t_max   0.462
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
C1 C 0.4726(19) 1.0334(19) 0.3864(8) 0.036(6) Uani 1 1 d . . . . .
H1A H 0.477009 1.014916 0.357607 0.054 Uiso 1 1 calc R U . . .
H1B H 0.454849 0.977912 0.405034 0.054 Uiso 1 1 calc R U . . .
H1C H 0.422871 1.052639 0.388080 0.054 Uiso 1 1 calc R U . . .
C2 C 0.6474(18) 1.1564(19) 0.3678(9) 0.039(6) Uani 1 1 d . U . . .
H2A H 0.624634 1.118809 0.341817 0.059 Uiso 1 1 calc R U . . .
H2B H 0.666990 1.224454 0.362182 0.059 Uiso 1 1 calc R U . . .
H2C H 0.703211 1.152685 0.378650 0.059 Uiso 1 1 calc R U . . .
C3 C 0.7727(18) 1.2559(17) 0.5316(9) 0.038(6) Uani 1 1 d . . . . .
H3A H 0.723994 1.198755 0.518232 0.045 Uiso 1 1 calc R U . . .
C4 C 0.9190(19) 1.329(2) 0.5749(9) 0.046(7) Uani 1 1 d . . . . .
H4A H 0.952997 1.303960 0.592063 0.068 Uiso 1 1 calc R U . . .
H4B H 0.962603 1.370670 0.552773 0.068 Uiso 1 1 calc R U . . .
H4C H 0.899197 1.366451 0.592472 0.068 Uiso 1 1 calc R U . . .
C5 C 0.0394(15) 0.1796(16) 0.6292(8) 0.025(5) Uani 1 1 d . U . . .
H5A H 0.066382 0.220063 0.654164 0.038 Uiso 1 1 calc R U . . .
H5B H -0.021212 0.177531 0.621203 0.038 Uiso 1 1 calc R U . . .
H5C H 0.026171 0.113498 0.635096 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1966(18) 0.3085(18) 0.6060(8) 0.034(6) Uani 1 1 d . . . . .
H10A H 0.193361 0.324142 0.635443 0.050 Uiso 1 1 calc R U . . .
H10B H 0.252659 0.299349 0.601907 0.050 Uiso 1 1 calc R U . . .
H10C H 0.203470 0.361911 0.588295 0.050 Uiso 1 1 calc R U . . .
C11 C 0.826(3) 1.153(3) 0.5652(11) 0.068(9) Uani 1 1 d . U . . .
H11A H 0.878688 1.164043 0.584309 0.103 Uiso 1 1 calc R U . . .
H11B H 0.763167 1.109378 0.578355 0.103 Uiso 1 1 calc R U . . .
H11C H 0.832006 1.123852 0.539223 0.103 Uiso 1 1 calc R U . . .
C12 C 0.5817(14) 1.1543(13) 0.4358(7) 0.017(4) Uani 1 1 d . . . . .
H12A H 0.529187 1.127691 0.455135 0.021 Uiso 1 1 calc R U . . .
O1 O 0.333333 0.666667 0.5419(7) 0.0161(15) Uani 1 3 d S TU P . .
O2 O 0.2983(11) 0.5582(11) 0.6059(5) 0.023(3) Uani 1 1 d . U . . .
O3 O 0.4888(13) 0.5981(13) 0.6262(6) 0.037(4) Uani 1 1 d . . . . .
O4 O 0.4959(11) 0.5884(11) 0.4813(5) 0.032(4) Uani 1 1 d . . . . .
O5 O 0.6943(11) 0.7352(11) 0.4949(5) 0.025(3) Uani 1 1 d . . . . .
O6 O 0.6128(11) 0.8565(11) 0.5009(5) 0.027(3) Uani 1 1 d . . . . .
O7 O 0.5781(10) 0.7478(10) 0.4333(5) 0.024(3) Uani 1 1 d . . . . .
O8 O 0.5389(9) 0.8912(10) 0.4328(5) 0.024(3) Uani 1 1 d . . . . .
O9 O 0.6115(12) 1.0296(11) 0.4981(5) 0.032(4) Uani 1 1 d . . . . .
O10 O 0.7729(12) 1.3320(12) 0.5241(6) 0.033(4) Uani 1 1 d . U . . .
O11 O 0.6618(12) 1.2256(11) 0.4476(5) 0.027(4) Uani 1 1 d . . . . .
O12 O -0.1023(12) 0.0124(12) 0.4715(5) 0.034(4) Uani 1 1 d D . . . .
O13 O 0.4055(10) 0.6323(10) 0.3973(5) 0.030(4) Uani 1 1 d . . . . .
O14 O 0.5397(13) 0.8101(13) 0.3573(7) 0.042(5) Uani 1 1 d . . . . .
O15 O 0.5322(11) 0.6981(10) 0.5467(5) 0.027(3) Uani 1 1 d . U . . .
O16 O 0.4829(11) 0.8717(11) 0.5475(5) 0.029(4) Uani 1 1 d . . . . .
O17 O 0.2617(9) 0.6987(9) 0.4777(4) 0.019(3) Uani 1 1 d . U . . .
C18 C 0.0910(19) 0.1809(17) 0.5585(8) 0.028(6) Uani 1 1 d . . . . .
H18A H 0.141844 0.209256 0.538393 0.033 Uiso 1 1 calc R U . . .
O19 O 0.0127(10) 0.1083(10) 0.5470(5) 0.018(3) Uani 1 1 d . . . . .
P1 P 0.333333 0.666667 0.4945(3) 0.0050(11) Uani 1 3 d S T P . .
Co1 Co 0.000000 0.000000 0.50802(17) 0.0218(12) Uani 1 3 d S T P A .
Co2 Co 0.666667 1.333333 0.48810(17) 0.0211(11) Uani 1 3 d S T P . .
W1 W 0.52986(7) 0.91034(7) 0.49364(3) 0.0255(2) Uani 1 1 d . . . . .
W2 W 0.48427(7) 0.77084(7) 0.40499(3) 0.0208(2) Uani 1 1 d . . . . .
W3 W 0.58101(7) 0.72416(7) 0.49196(3) 0.0253(3) Uani 1 1 d . . . . .
W4 W 0.43187(7) 0.62364(7) 0.58718(3) 0.0220(2) Uani 1 1 d . . . . .
N1 N 0.5674(13) 1.1156(13) 0.3993(6) 0.022(4) Uani 1 1 d . . . . .
N2 N 0.1090(15) 0.2206(14) 0.5950(6) 0.027(4) Uani 1 1 d . . . . .
N4 N 0.8318(15) 1.2461(14) 0.5558(7) 0.033(5) Uani 1 1 d . . . . .
C7A C -0.078(6) 0.089(9) 0.451(6) 0.08(10) Uiso 0.3 1 d D . P A 1
H7A H -0.013580 0.134928 0.442672 0.097 Uiso 0.3 1 calc R U P A 1
C8A C -0.234(7) 0.005(8) 0.422(4) 0.04(2) Uiso 0.3 1 d . . P A 1
H8AA H -0.227332 -0.048248 0.433871 0.062 Uiso 0.3 1 calc R U P A 1
H8AB H -0.301192 -0.009090 0.425543 0.062 Uiso 0.3 1 calc R U P A 1
H8AC H -0.218589 0.010654 0.391938 0.062 Uiso 0.3 1 calc R U P A 1
C9A C -0.161(6) 0.178(6) 0.434(3) 0.034(18) Uiso 0.3 1 d . . P A 1
H9AA H -0.111418 0.227665 0.452086 0.051 Uiso 0.3 1 calc R U P A 1
H9AB H -0.140506 0.194829 0.404475 0.051 Uiso 0.3 1 calc R U P A 1
H9AC H -0.223109 0.175085 0.438080 0.051 Uiso 0.3 1 calc R U P A 1
N3A N -0.170(6) 0.093(6) 0.442(3) 0.034(18) Uiso 0.3 1 d D . P A 1
C7B C -0.081(4) 0.093(3) 0.457(3) 0.06(3) Uiso 0.7 1 d D . P A 2
H7B H -0.019008 0.146508 0.464204 0.067 Uiso 0.7 1 calc R U P A 2
C8B C -0.236(3) 0.038(3) 0.4256(16) 0.048(12) Uiso 0.7 1 d . . P A 2
H8BA H -0.268135 0.062797 0.407086 0.072 Uiso 0.7 1 calc R U P A 2
H8BB H -0.236894 -0.018071 0.412532 0.072 Uiso 0.7 1 calc R U P A 2
H8BC H -0.270473 0.018769 0.452383 0.072 Uiso 0.7 1 calc R U P A 2
C9B C -0.104(3) 0.206(3) 0.4123(12) 0.044(9) Uiso 0.7 1 d . . P A 2
H9BA H -0.156462 0.204778 0.395830 0.065 Uiso 0.7 1 calc R U P A 2
H9BB H -0.082279 0.257372 0.433629 0.065 Uiso 0.7 1 calc R U P A 2
H9BC H -0.048866 0.220331 0.393792 0.065 Uiso 0.7 1 calc R U P A 2
N3B N -0.138(3) 0.113(3) 0.4324(13) 0.047(10) Uiso 0.7 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 '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
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O10 C3 N4 126(2) . .
O10 C3 H3A 116.8 . .
N4 C3 H3A 116.8 . .
N4 C4 H4A 109.5 . .
N4 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N4 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 H5A 109.5 . .
N2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C10 H10A 109.5 . .
N2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N4 C11 H11A 109.5 . .
N4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O11 C12 N1 124(2) . .
O11 C12 H12A 118.1 . .
N1 C12 H12A 118.1 . .
P1 O1 W4 126.0(4) . .
P1 O1 W4 126.0(4) . 3_565
W4 O1 W4 89.0(6) . 3_565
P1 O1 W4 126.0(4) . 2_665
W4 O1 W4 89.0(6) . 2_665
W4 O1 W4 89.0(6) 3_565 2_665
W4 O2 W4 130.5(8) 3_565 .
W1 O4 W3 149.9(9) 3_565 .
W1 O6 W3 127.5(8) . .
W3 O7 W2 126.4(8) . .
W2 O8 W1 125.9(7) . .
C3 O10 Co2 121.4(16) . .
C12 O11 Co2 121.3(14) . .
C7B O12 Co1 119(3) . .
C7A O12 Co1 120(6) . .
W2 O13 W2 149.7(8) 3_565 .
W3 O15 W4 152.2(9) . .
W1 O16 W4 151.4(9) . 2_665
P1 O17 W2 126.2(8) . 2_665
P1 O17 W1 125.2(7) . 2_665
W2 O17 W1 90.7(4) 2_665 2_665
P1 O17 W3 124.3(7) . 2_665
W2 O17 W3 89.7(4) 2_665 2_665
W1 O17 W3 89.7(4) 2_665 2_665
O19 C18 N2 126(2) . .
O19 C18 H18A 117.0 . .
N2 C18 H18A 117.0 . .
C18 O19 Co1 125.7(14) . .
O1 P1 O17 110.2(6) . 2_665
O1 P1 O17 110.2(6) . .
O17 P1 O17 108.7(6) 2_665 .
O1 P1 O17 110.2(6) . 3_565
O17 P1 O17 108.7(6) 2_665 3_565
O17 P1 O17 108.7(6) . 3_565
O19 Co1 O19 86.9(6) . 2
O19 Co1 O19 86.9(6) . 3
O19 Co1 O19 86.9(6) 2 3
O19 Co1 O12 176.5(7) . 2
O19 Co1 O12 90.9(6) 2 2
O19 Co1 O12 90.3(6) 3 2
O19 Co1 O12 90.3(6) . 3
O19 Co1 O12 176.5(7) 2 3
O19 Co1 O12 90.9(6) 3 3
O12 Co1 O12 91.8(7) 2 3
O19 Co1 O12 90.9(6) . .
O19 Co1 O12 90.3(6) 2 .
O19 Co1 O12 176.5(7) 3 .
O12 Co1 O12 91.8(7) 2 .
O12 Co1 O12 91.8(7) 3 .
O10 Co2 O10 91.6(7) . 3_575
O10 Co2 O10 91.6(7) . 2_775
O10 Co2 O10 91.6(7) 3_575 2_775
O10 Co2 O11 91.9(7) . .
O10 Co2 O11 90.0(7) 3_575 .
O10 Co2 O11 176.1(7) 2_775 .
O10 Co2 O11 90.0(7) . 2_775
O10 Co2 O11 176.1(7) 3_575 2_775
O10 Co2 O11 91.9(7) 2_775 2_775
O11 Co2 O11 86.4(7) . 2_775
O10 Co2 O11 176.1(7) . 3_575
O10 Co2 O11 91.9(7) 3_575 3_575
O10 Co2 O11 90.0(7) 2_775 3_575
O11 Co2 O11 86.4(7) . 3_575
O11 Co2 O11 86.4(7) 2_775 3_575
O9 W1 O16 104.5(8) . .
O9 W1 O4 104.0(8) . 2_665
O16 W1 O4 87.5(7) . 2_665
O9 W1 O6 100.2(8) . .
O16 W1 O6 89.5(7) . .
O4 W1 O6 155.6(7) 2_665 .
O9 W1 O8 100.4(7) . .
O16 W1 O8 155.1(6) . .
O4 W1 O8 86.5(6) 2_665 .
O6 W1 O8 86.0(6) . .
O9 W1 O17 168.2(7) . 3_565
O16 W1 O17 84.6(6) . 3_565
O4 W1 O17 83.8(6) 2_665 3_565
O6 W1 O17 71.8(5) . 3_565
O8 W1 O17 70.8(5) . 3_565
O14 W2 O8 99.2(8) . .
O14 W2 O13 102.0(8) . 2_665
O8 W2 O13 90.0(6) . 2_665
O14 W2 O13 103.0(8) . .
O8 W2 O13 157.9(7) . .
O13 W2 O13 85.6(9) 2_665 .
O14 W2 O7 100.5(8) . .
O8 W2 O7 87.9(6) . .
O13 W2 O7 157.5(7) 2_665 .
O13 W2 O7 88.0(6) . .
O14 W2 O17 168.8(8) . 3_565
O8 W2 O17 72.5(5) . 3_565
O13 W2 O17 85.8(6) 2_665 3_565
O13 W2 O17 85.6(6) . 3_565
O7 W2 O17 72.2(5) . 3_565
O5 W3 O15 105.5(7) . .
O5 W3 O4 103.7(7) . .
O15 W3 O4 86.4(7) . .
O5 W3 O7 99.2(7) . .
O15 W3 O7 155.3(6) . .
O4 W3 O7 88.5(7) . .
O5 W3 O6 101.0(7) . .
O15 W3 O6 87.5(6) . .
O4 W3 O6 155.2(7) . .
O7 W3 O6 87.1(6) . .
O5 W3 O17 167.8(6) . 3_565
O15 W3 O17 83.8(6) . 3_565
O4 W3 O17 84.5(6) . 3_565
O7 W3 O17 71.6(5) . 3_565
O6 W3 O17 71.0(5) . 3_565
O3 W4 O2 102.0(8) . 2_665
O3 W4 O15 105.2(8) . .
O2 W4 O15 88.4(6) 2_665 .
O3 W4 O2 102.4(8) . .
O2 W4 O2 87.7(9) 2_665 .
O15 W4 O2 152.3(6) . .
O3 W4 O16 105.5(7) . 3_565
O2 W4 O16 152.4(7) 2_665 3_565
O15 W4 O16 85.4(6) . 3_565
O2 W4 O16 85.4(6) . 3_565
O3 W4 O1 168.9(8) . .
O2 W4 O1 70.5(5) 2_665 .
O15 W4 O1 83.1(6) . .
O2 W4 O1 69.7(5) . .
O16 W4 O1 82.1(6) 3_565 .
C12 N1 C1 122(2) . .
C12 N1 C2 120(2) . .
C1 N1 C2 118(2) . .
C18 N2 C10 124(2) . .
C18 N2 C5 122(2) . .
C10 N2 C5 113.6(19) . .
C3 N4 C11 124(2) . .
C3 N4 C4 124(2) . .
C11 N4 C4 112(2) . .
O12 C7A N3A 107(6) . .
O12 C7A H7A 126.3 . .
N3A C7A H7A 126.3 . .
N3A C8A H8AA 109.5 . .
N3A C8A H8AB 109.5 . .
H8AA C8A H8AB 109.5 . .
N3A C8A H8AC 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
N3A C9A H9AA 109.5 . .
N3A C9A H9AB 109.5 . .
H9AA C9A H9AB 109.5 . .
N3A C9A H9AC 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C9A N3A C8A 125(8) . .
C9A N3A C7A 118(7) . .
C8A N3A C7A 106(10) . .
O12 C7B N3B 126(5) . .
O12 C7B H7B 117.0 . .
N3B C7B H7B 117.0 . .
N3B C8B H8BA 109.5 . .
N3B C8B H8BB 109.5 . .
H8BA C8B H8BB 109.5 . .
N3B C8B H8BC 109.5 . .
H8BA C8B H8BC 109.5 . .
H8BB C8B H8BC 109.5 . .
N3B C9B H9BA 109.5 . .
N3B C9B H9BB 109.5 . .
H9BA C9B H9BB 109.5 . .
N3B C9B H9BC 109.5 . .
H9BA C9B H9BC 109.5 . .
H9BB C9B H9BC 109.5 . .
C7B N3B C8B 119(4) . .
C7B N3B C9B 123(4) . .
C8B N3B C9B 118(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.48(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 N1 1.49(3) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 O10 1.23(3) .
C3 N4 1.28(3) .
C3 H3A 0.9500 .
C4 N4 1.48(3) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 N2 1.45(3) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C10 N2 1.44(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 N4 1.46(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 O11 1.26(2) .
C12 N1 1.29(3) .
C12 H12A 0.9500 .
O1 P1 1.51(3) .
O1 W4 2.466(14) .
O1 W4 2.466(14) 3_565
O1 W4 2.466(14) 2_665
O2 W4 1.875(14) 3_565
O2 W4 1.931(15) .
O3 W4 1.704(18) .
O4 W1 1.897(16) 3_565
O4 W3 1.917(16) .
O5 W3 1.721(15) .
O6 W1 1.909(15) .
O6 W3 1.921(14) .
O7 W3 1.917(15) .
O7 W2 1.927(14) .
O8 W2 1.881(14) .
O8 W1 1.984(15) .
O9 W1 1.682(15) .
O10 Co2 2.051(18) .
O11 Co2 2.116(16) .
O12 C7B 1.24(2) .
O12 C7A 1.25(2) .
O12 Co1 2.087(16) .
O13 W2 1.886(14) 3_565
O13 W2 1.926(14) .
O14 W2 1.716(19) .
O15 W3 1.875(16) .
O15 W4 1.930(15) .
O16 W1 1.856(16) .
O16 W4 1.944(16) 2_665
O17 P1 1.556(13) .
O17 W2 2.418(14) 2_665
O17 W1 2.422(13) 2_665
O17 W3 2.449(13) 2_665
C18 O19 1.26(3) .
C18 N2 1.29(3) .
C18 H18A 0.9500 .
O19 Co1 2.050(14) .
C7A N3A 1.52(2) .
C7A H7A 0.9500 .
C8A N3A 1.42(13) .
C8A H8AA 0.9800 .
C8A H8AB 0.9800 .
C8A H8AC 0.9800 .
C9A N3A 1.31(11) .
C9A H9AA 0.9800 .
C9A H9AB 0.9800 .
C9A H9AC 0.9800 .
C7B N3B 1.34(6) .
C7B H7B 0.9500 .
C8B N3B 1.43(6) .
C8B H8BA 0.9800 .
C8B H8BB 0.9800 .
C8B H8BC 0.9800 .
C9B N3B 1.45(5) .
C9B H9BA 0.9800 .
C9B H9BB 0.9800 .
C9B H9BC 0.9800 .
