#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102865.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_7102865
loop_
_publ_author_name
'Xie, Jingli'
'Abrahams, Brendan F'
'Wedd, Anthony G'
_publ_section_title
;
 Facile assembly of hybrid materials containing polyoxometalate cluster
 anions and organic dye cations: crystal structures and initial
 spectral characterization.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              576
_journal_page_last               578
_journal_paper_doi               10.1039/b715288d
_journal_year                    2008
_chemical_formula_sum            'C114 H110 Co N18 O41 W12'
_chemical_formula_weight         4653.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   29.4200(8)
_cell_length_b                   29.4200(8)
_cell_length_c                   12.6652(6)
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     9493.5(6)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16784
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    11.069
_exptl_absorpt_correction_T_max  0.193
_exptl_absorpt_correction_T_min  0.139
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             6489
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.515
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.515
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+468.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                3616
_reflns_number_total             3712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715288d.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7102865
loop_
_symmetry_equiv_pos_as_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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.38203(2) 0.802955(18) 0.16793(4) 0.03270(15) Uani 1 1 d . . .
W2 W 0.31888(2) 0.72699(2) 0.38958(4) 0.03417(16) Uani 1 1 d . . .
Co1 Co 0.3333 0.6667 0.1667 0.0190(7) Uani 1 6 d S . .
O1 O 0.4041(4) 0.8678(3) 0.1657(8) 0.048(2) Uani 1 1 d . A .
O2 O 0.3121(4) 0.7559(4) 0.4993(7) 0.047(2) Uani 1 1 d . A .
O3A O 0.4578(6) 0.8185(6) 0.1848(11) 0.023(2) Uiso 0.50 1 d P A 1
O4A O 0.3981(5) 0.8079(6) 0.0083(11) 0.020(2) Uiso 0.50 1 d P A 1
O5A O 0.3642(6) 0.8000(6) 0.3244(11) 0.023(2) Uiso 0.50 1 d P A 1
O6A O 0.3804(6) 0.7248(6) 0.4661(12) 0.024(2) Uiso 0.50 1 d P . 1
O3B O 0.4328(6) 0.7881(6) 0.1977(11) 0.023(2) Uiso 0.50 1 d P A 2
O4B O 0.3755(5) 0.7767(6) 0.0324(11) 0.020(2) Uiso 0.50 1 d P A 2
O5B O 0.3666(6) 0.7758(6) 0.3008(11) 0.023(2) Uiso 0.50 1 d P A 2
O6B O 0.3788(6) 0.7226(6) 0.3974(12) 0.024(2) Uiso 0.50 1 d P . 2
O7 O 0.3333 0.6667 0.3157(17) 0.015(5) Uani 0.50 3 d SP . .
O8 O 0.3869(5) 0.7329(5) 0.1197(11) 0.017(3) Uani 0.50 1 d P A .
N1 N 0.4336(5) 0.7916(4) 0.6094(8) 0.047(3) Uani 1 1 d . . .
H1A H 0.4298 0.7882 0.6768 0.056 Uiso 1 1 calc R . .
H1B H 0.4177 0.7646 0.5692 0.056 Uiso 1 1 calc R . .
N2 N 0.5412(6) 1.0678(7) 0.0517(12) 0.085(5) Uani 1 1 d . . .
H2A H 0.5113 1.0544 0.0203 0.102 Uiso 1 1 calc R . .
H2B H 0.5682 1.0943 0.0244 0.102 Uiso 1 1 calc R . .
N3 N 0.7119(5) 1.1269(5) 0.7404(11) 0.064(4) Uani 1 1 d . . .
H3A H 0.7302 1.1168 0.7760 0.077 Uiso 1 1 calc R . .
H3B H 0.7155 1.1573 0.7516 0.077 Uiso 1 1 calc R . .
C1 C 0.4633(5) 0.8378(5) 0.5684(9) 0.034(3) Uani 1 1 d . . .
C2 C 0.4696(4) 0.8454(4) 0.4576(8) 0.027(2) Uani 1 1 d . . .
H2 H 0.4524 0.8168 0.4123 0.033 Uiso 1 1 calc R . .
C3 C 0.5012(4) 0.8947(4) 0.4172(8) 0.026(2) Uani 1 1 d . . .
H3 H 0.5042 0.8988 0.3442 0.031 Uiso 1 1 calc R . .
C4 C 0.5294(5) 0.9394(5) 0.4814(9) 0.031(3) Uani 1 1 d . . .
C5 C 0.5212(5) 0.9301(5) 0.5930(9) 0.035(3) Uani 1 1 d . . .
H5 H 0.5385 0.9584 0.6388 0.042 Uiso 1 1 calc R . .
C6 C 0.4892(5) 0.8820(5) 0.6346(9) 0.034(3) Uani 1 1 d . . .
H6 H 0.4844 0.8781 0.7073 0.041 Uiso 1 1 calc R . .
C7 C 0.5625(4) 0.9910(4) 0.4430(10) 0.032(3) Uani 1 1 d . . .
C8 C 0.5555(4) 1.0075(4) 0.3403(10) 0.033(3) Uani 1 1 d . . .
C9 C 0.5073(5) 0.9850(4) 0.2849(10) 0.031(3) Uani 1 1 d . . .
H9 H 0.4782 0.9561 0.3139 0.037 Uiso 1 1 calc R . .
C10 C 0.5023(5) 1.0042(5) 0.1909(11) 0.040(3) Uani 1 1 d . . .
H10 H 0.4699 0.9886 0.1572 0.049 Uiso 1 1 calc R . .
C11 C 0.5457(6) 1.0474(6) 0.1443(12) 0.050(4) Uani 1 1 d . . .
C12 C 0.5940(5) 1.0706(6) 0.1981(12) 0.053(4) Uani 1 1 d . . .
H12 H 0.6232 1.0994 0.1690 0.063 Uiso 1 1 calc R . .
C13 C 0.5982(5) 1.0510(5) 0.2922(12) 0.045(3) Uani 1 1 d . . .
H13 H 0.6306 1.0669 0.3262 0.054 Uiso 1 1 calc R . .
C14 C 0.6036(5) 1.0273(5) 0.5135(11) 0.042(3) Uani 1 1 d . . .
C15 C 0.6132(5) 1.0790(5) 0.5294(10) 0.036(3) Uani 1 1 d . . .
H15 H 0.5954 1.0912 0.4880 0.043 Uiso 1 1 calc R . .
C16 C 0.6479(5) 1.1115(5) 0.6043(10) 0.043(3) Uani 1 1 d . . .
H16 H 0.6527 1.1449 0.6153 0.051 Uiso 1 1 calc R . .
C17 C 0.6764(5) 1.0937(6) 0.6646(12) 0.053(4) Uani 1 1 d . . .
C18 C 0.6698(6) 1.0448(7) 0.6450(15) 0.068(5) Uani 1 1 d . . .
H18 H 0.6899 1.0337 0.6815 0.082 Uiso 1 1 calc R . .
C19 C 0.6339(6) 1.0126(6) 0.5721(13) 0.056(4) Uani 1 1 d . . .
H19 H 0.6297 0.9795 0.5613 0.068 Uiso 1 1 calc R . .
O9 O 0.3333 0.6667 0.6667 0.074(8) Uiso 1 6 d S . .
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'
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'
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 W1 O3B 112.5(6) . . ?
O1 W1 O5B 112.6(6) . . ?
O3B W1 O5B 75.8(7) . . ?
O1 W1 O3B 110.2(6) . 15 ?
O3B W1 O3B 137.3(9) . 15 ?
O5B W1 O3B 89.3(6) . 15 ?
O1 W1 O4B 111.0(5) . . ?
O3B W1 O4B 91.0(6) . . ?
O5B W1 O4B 136.3(7) . . ?
O3B W1 O4B 72.5(6) 15 . ?
O1 W1 O5A 90.6(5) . . ?
O3B W1 O5A 90.7(6) . . ?
O5B W1 O5A 23.2(5) . . ?
O3B W1 O5A 90.0(6) 15 . ?
O4B W1 O5A 155.7(6) . . ?
O1 W1 O3A 89.3(5) . . ?
O3B W1 O3A 24.1(5) . . ?
O5B W1 O3A 90.4(6) . . ?
O3B W1 O3A 159.0(7) 15 . ?
O4B W1 O3A 93.6(6) . . ?
O5A W1 O3A 97.8(6) . . ?
O1 W1 O4A 87.6(5) . . ?
O3B W1 O4A 92.0(6) . . ?
O5B W1 O4A 159.1(6) . . ?
O3B W1 O4A 88.6(6) 15 . ?
O4B W1 O4A 25.1(5) . . ?
O5A W1 O4A 177.2(6) . . ?
O3A W1 O4A 84.3(5) . . ?
O1 W1 O3A 87.8(5) . 15 ?
O3B W1 O3A 158.9(7) . 15 ?
O5B W1 O3A 91.4(6) . 15 ?
O3B W1 O3A 23.5(5) 15 15 ?
O4B W1 O3A 86.8(6) . 15 ?
O5A W1 O3A 82.9(6) . 15 ?
O3A W1 O3A 177.0(7) . 15 ?
O4A W1 O3A 94.8(5) . 15 ?
O1 W1 O8 151.7(5) . . ?
O3B W1 O8 52.0(6) . . ?
O5B W1 O8 88.0(6) . . ?
O3B W1 O8 88.4(6) 15 . ?
O4B W1 O8 53.1(5) . . ?
O5A W1 O8 111.2(5) . . ?
O3A W1 O8 70.6(5) . . ?
O4A W1 O8 71.2(5) . . ?
O3A W1 O8 111.9(5) 15 . ?
O1 W1 O8 150.8(5) . 15 ?
O3B W1 O8 89.9(6) . 15 ?
O5B W1 O8 53.3(6) . 15 ?
O3B W1 O8 50.8(5) 15 15 ?
O4B W1 O8 85.9(6) . 15 ?
O5A W1 O8 69.9(5) . 15 ?
O3A W1 O8 114.0(5) . 15 ?
O4A W1 O8 111.0(5) . 15 ?
O3A W1 O8 69.0(5) 15 15 ?
O8 W1 O8 57.3(6) . 15 ?
O2 W2 O4B 111.1(6) . 15 ?
O2 W2 O5B 110.5(6) . . ?
O4B W2 O5B 93.7(6) 15 . ?
O2 W2 O6B 110.6(6) . 2_665 ?
O4B W2 O6B 72.8(6) 15 2_665 ?
O5B W2 O6B 138.9(7) . 2_665 ?
O2 W2 O6B 110.6(6) . . ?
O4B W2 O6B 138.3(7) 15 . ?
O5B W2 O6B 72.4(7) . . ?
O6B W2 O6B 91.9(9) 2_665 . ?
O2 W2 O5A 89.0(5) . . ?
O4B W2 O5A 94.3(6) 15 . ?
O5B W2 O5A 23.0(5) . . ?
O6B W2 O5A 159.3(6) 2_665 . ?
O6B W2 O5A 87.2(6) . . ?
O2 W2 O4A 87.9(5) . 15 ?
O4B W2 O4A 25.0(5) 15 15 ?
O5B W2 O4A 93.7(6) . 15 ?
O6B W2 O4A 89.2(6) 2_665 15 ?
O6B W2 O4A 159.7(6) . 15 ?
O5A W2 O4A 84.7(5) . 15 ?
O2 W2 O6A 87.5(5) . 2_665 ?
O4B W2 O6A 89.1(6) 15 2_665 ?
O5B W2 O6A 159.2(6) . 2_665 ?
O6B W2 O6A 24.8(5) 2_665 2_665 ?
O6B W2 O6A 92.0(6) . 2_665 ?
O5A W2 O6A 175.8(6) . 2_665 ?
O4A W2 O6A 97.4(6) 15 2_665 ?
O2 W2 O6A 87.5(5) . . ?
O4B W2 O6A 159.0(6) 15 . ?
O5B W2 O6A 88.4(6) . . ?
O6B W2 O6A 92.0(6) 2_665 . ?
O6B W2 O6A 24.7(5) . . ?
O5A W2 O6A 95.7(6) . . ?
O4A W2 O6A 175.3(6) 15 . ?
O6A W2 O6A 82.0(8) 2_665 . ?
O2 W2 O7 149.6(6) . . ?
O4B W2 O7 89.3(6) 15 . ?
O5B W2 O7 89.4(6) . . ?
O6B W2 O7 52.8(5) 2_665 . ?
O6B W2 O7 52.6(5) . . ?
O5A W2 O7 112.4(6) . . ?
O4A W2 O7 114.3(5) 15 . ?
O6A W2 O7 70.0(5) 2_665 . ?
O6A W2 O7 69.9(5) . . ?
O2 W2 O8 151.1(5) . 15 ?
O4B W2 O8 53.3(5) 15 15 ?
O5B W2 O8 53.8(6) . 15 ?
O6B W2 O8 89.1(6) 2_665 15 ?
O6B W2 O8 88.9(6) . 15 ?
O5A W2 O8 70.2(5) . 15 ?
O4A W2 O8 70.9(5) 15 15 ?
O6A W2 O8 113.9(5) 2_665 15 ?
O6A W2 O8 113.6(5) . 15 ?
O7 W2 O8 59.3(6) . 15 ?
O7 Co1 O7 179.996(5) 13_565 . ?
O7 Co1 O8 108.4(4) 13_565 14_455 ?
O7 Co1 O8 71.6(4) . 14_455 ?
O7 Co1 O8 71.6(4) 13_565 2_665 ?
O7 Co1 O8 108.4(4) . 2_665 ?
O8 Co1 O8 179.997(1) 14_455 2_665 ?
O7 Co1 O8 108.4(4) 13_565 13_565 ?
O7 Co1 O8 71.6(4) . 13_565 ?
O8 Co1 O8 110.5(4) 14_455 13_565 ?
O8 Co1 O8 69.5(4) 2_665 13_565 ?
O7 Co1 O8 71.6(4) 13_565 . ?
O7 Co1 O8 108.4(4) . . ?
O8 Co1 O8 69.5(4) 14_455 . ?
O8 Co1 O8 110.5(4) 2_665 . ?
O8 Co1 O8 179.996(3) 13_565 . ?
O7 Co1 O8 71.6(4) 13_565 3_565 ?
O7 Co1 O8 108.4(4) . 3_565 ?
O8 Co1 O8 69.5(4) 14_455 3_565 ?
O8 Co1 O8 110.5(4) 2_665 3_565 ?
O8 Co1 O8 69.5(4) 13_565 3_565 ?
O8 Co1 O8 110.5(4) . 3_565 ?
O7 Co1 O8 108.4(4) 13_565 15 ?
O7 Co1 O8 71.6(4) . 15 ?
O8 Co1 O8 110.5(4) 14_455 15 ?
O8 Co1 O8 69.5(4) 2_665 15 ?
O8 Co1 O8 110.5(4) 13_565 15 ?
O8 Co1 O8 69.5(4) . 15 ?
O8 Co1 O8 180.0(6) 3_565 15 ?
W1 O3A W1 115.9(7) . 14_455 ?
W2 O4A W1 114.6(7) 14_455 . ?
W1 O5A W2 117.0(7) . . ?
W2 O6A W2 114.7(7) 3_565 . ?
W1 O3B O8 76.3(7) . . ?
W1 O3B W1 150.4(9) . 14_455 ?
O8 O3B W1 76.7(7) . 14_455 ?
W2 O4B W1 145.9(8) 14_455 . ?
W2 O5B W1 147.7(9) . . ?
W2 O6B W2 147.3(9) 3_565 . ?
Co1 O7 W2 114.8(5) . . ?
Co1 O7 W2 114.8(5) . 2_665 ?
W2 O7 W2 103.6(6) . 2_665 ?
Co1 O7 W2 114.8(5) . 3_565 ?
W2 O7 W2 103.6(6) . 3_565 ?
W2 O7 W2 103.6(6) 2_665 3_565 ?
O3B O8 Co1 128.3(9) . . ?
O3B O8 W1 51.7(6) . . ?
Co1 O8 W1 117.6(6) . . ?
O3B O8 W2 117.4(8) . 14_455 ?
Co1 O8 W2 114.3(6) . 14_455 ?
W1 O8 W2 102.3(5) . 14_455 ?
O3B O8 W1 52.6(6) . 14_455 ?
Co1 O8 W1 115.6(6) . 14_455 ?
W1 O8 W1 103.4(5) . 14_455 ?
W2 O8 W1 101.6(5) 14_455 14_455 ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C11 N2 H2A 120.0 . . ?
C11 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C17 N3 H3A 120.0 . . ?
C17 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
N1 C1 C6 119.8(11) . . ?
N1 C1 C2 121.7(12) . . ?
C6 C1 C2 118.5(11) . . ?
C3 C2 C1 120.1(11) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 122.9(10) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C7 124.7(11) . . ?
C3 C4 C5 115.1(10) . . ?
C7 C4 C5 120.1(11) . . ?
C6 C5 C4 123.0(11) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 120.4(11) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C4 C7 C8 122.2(11) . . ?
C4 C7 C14 116.8(11) . . ?
C8 C7 C14 121.0(11) . . ?
C13 C8 C9 116.2(12) . . ?
C13 C8 C7 119.0(12) . . ?
C9 C8 C7 124.8(10) . . ?
C10 C9 C8 122.2(11) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 120.4(13) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
N2 C11 C10 121.3(14) . . ?
N2 C11 C12 120.2(14) . . ?
C10 C11 C12 118.4(13) . . ?
C13 C12 C11 120.3(13) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 122.5(13) . . ?
C12 C13 H13 118.8 . . ?
C8 C13 H13 118.8 . . ?
C19 C14 C15 116.4(12) . . ?
C19 C14 C7 122.0(12) . . ?
C15 C14 C7 121.5(11) . . ?
C16 C15 C14 121.8(13) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 119.2(13) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 N3 121.3(15) . . ?
C18 C17 C16 119.4(14) . . ?
N3 C17 C16 119.3(14) . . ?
C19 C18 C17 120.2(14) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 122.8(14) . . ?
C18 C19 H19 118.6 . . ?
C14 C19 H19 118.6 . . ?
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 O1 1.680(8) . ?
W1 O3B 1.794(14) . ?
W1 O5B 1.820(14) . ?
W1 O3B 1.847(14) 15 ?
W1 O4B 1.852(14) . ?
W1 O5A 2.040(14) . ?
W1 O3A 2.051(14) . ?
W1 O4A 2.065(14) . ?
W1 O3A 2.100(14) 15 ?
W1 O8 2.222(13) . ?
W1 O8 2.263(13) 15 ?
W2 O2 1.693(8) . ?
W2 O4B 1.782(14) 15 ?
W2 O5B 1.812(14) . ?
W2 O6B 1.815(14) 2_665 ?
W2 O6B 1.833(14) . ?
W2 O5A 2.052(14) . ?
W2 O4A 2.063(14) 15 ?
W2 O6A 2.074(15) 2_665 ?
W2 O6A 2.083(15) . ?
W2 O7 2.227(9) . ?
W2 O8 2.240(13) 15 ?
Co1 O7 1.89(2) 13_565 ?
Co1 O7 1.89(2) . ?
Co1 O8 1.888(12) 14_455 ?
Co1 O8 1.888(12) 2_665 ?
Co1 O8 1.888(12) 13_565 ?
Co1 O8 1.888(12) . ?
Co1 O8 1.888(12) 3_565 ?
Co1 O8 1.888(12) 15 ?
O3A W1 2.100(14) 14_455 ?
O4A W2 2.063(14) 14_455 ?
O6A W2 2.074(15) 3_565 ?
O3B O8 1.801(19) . ?
O3B W1 1.846(14) 14_455 ?
O4B W2 1.782(13) 14_455 ?
O6B W2 1.815(14) 3_565 ?
O7 W2 2.227(9) 2_665 ?
O7 W2 2.227(9) 3_565 ?
O8 W2 2.240(13) 14_455 ?
O8 W1 2.263(13) 14_455 ?
N1 C1 1.301(16) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 C11 1.354(18) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 C17 1.395(18) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
C1 C6 1.408(17) . ?
C1 C2 1.418(16) . ?
C2 C3 1.372(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.411(16) . ?
C3 H3 0.9300 . ?
C4 C7 1.417(16) . ?
C4 C5 1.438(16) . ?
C5 C6 1.354(18) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.438(17) . ?
C7 C14 1.451(17) . ?
C8 C13 1.408(17) . ?
C8 C9 1.414(17) . ?
C9 C10 1.358(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.404(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.41(2) . ?
C12 C13 1.36(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.385(18) . ?
C14 C15 1.416(17) . ?
C15 C16 1.372(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.41(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.37(2) . ?
C18 C19 1.37(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
