#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:48:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341185.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_4341185
loop_
_publ_author_name
'Zhao, Ya-Qin'
'Yu, Kai'
'Wang, Li-Wei'
'Wang, Ying'
'Wang, Xing-Po'
'Sun, Di'
_publ_section_title
;
 Anion-Induced Supramolecular Isomerism in Two Preyssler P5W30
 Polyoxometalate-Based Hybrid Materials.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11046
_journal_page_last               11050
_journal_paper_doi               10.1021/ic501567s
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C48 H40 Co4 K N16 O119 P5 W30'
_chemical_formula_sum            'C48 H40 Co4 K N16 O119 P5 W30'
_chemical_formula_weight         8690.13
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.9064(12)
_cell_length_b                   20.9843(13)
_cell_length_c                   23.4284(16)
_cell_measurement_reflns_used    3710
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      53.265
_cell_measurement_theta_min      4.528
_cell_volume                     9294.9(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SAINT'
_computing_publication_material  'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23277
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    18.976
_exptl_absorpt_correction_T_max  0.5174
_exptl_absorpt_correction_T_min  0.1630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7628
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.291
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         4455
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0752P)²+296.9080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                3393
_reflns_number_total             4455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501567s_si_002.cif
_cod_data_source_block           1beta
_cod_depositor_comments
'Adding full bibliography for 4341184--4341185.cif.'
_cod_database_code               4341185
#BEGIN Tags that were not found in dictionaries:
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
W1 W 0.08778(4) 0.0000 0.23895(4) 0.0476(3) Uani 1 2 d S
W2 W 0.08693(3) 0.17081(3) 0.28994(3) 0.0472(2) Uani 1 1 d .
W3 W 0.08723(3) 0.27703(3) 0.41967(3) 0.0499(2) Uani 1 1 d .
W4 W 0.17931(10) 0.14881(10) 0.5000 0.0328(4) Uani 0.50 2 d SP
W5 W 0.18000(5) 0.12497(5) 0.42060(5) 0.0303(3) Uani 0.50 1 d P
W6 W 0.18043(5) 0.04406(6) 0.37095(6) 0.0307(3) Uani 0.50 1 d P
Co1 Co 0.2500 0.2500 0.2500 0.0472(7) Uani 1 2 d S
P1 P 0.0000 0.1627(6) 0.5000 0.029(3) Uani 0.50 4 d SP
P2 P 0.0000 0.1360(4) 0.4137(4) 0.029(2) Uani 0.50 2 d SP
P3 P 0.0000 0.0486(4) 0.3585(4) 0.0269(19) Uani 0.50 2 d SP
O1 O 0.0814(6) 0.2955(6) 0.5000 0.040(3) Uani 1 2 d S
O2 O 0.1464(5) 0.3366(5) 0.4024(6) 0.061(3) Uani 1 1 d .
O1W O 0.2400(14) 0.2742(12) 0.1604(13) 0.060(8) Uani 0.50 1 d P
O1WA O 0.2462(13) 0.2349(13) 0.1587(10) 0.052(6) Uani 0.50 1 d P
O2W O 0.046(2) 0.0000 0.5000 0.039(4) Uani 0.50 4 d SPU
O3 O 0.0000 0.3210(6) 0.4085(6) 0.042(3) Uani 1 2 d S
O4 O 0.0799(5) 0.2392(5) 0.3454(5) 0.046(2) Uani 1 1 d .
O5 O 0.1470(4) 0.2088(5) 0.2455(4) 0.043(2) Uani 1 1 d .
O6 O 0.0000 0.1975(6) 0.2540(6) 0.038(3) Uani 1 2 d S
O7 O 0.0816(4) 0.0916(5) 0.2472(4) 0.042(2) Uani 1 1 d .
O8 O 0.1434(7) 0.0000 0.1818(7) 0.060(4) Uani 1 2 d S
O9 O 0.0000 0.0000 0.1967(9) 0.048(5) Uani 1 4 d S
O10 O 0.0000 0.0000 0.3047(8) 0.036(4) Uani 1 4 d SU
O11 O 0.0000 0.1274(7) 0.3426(6) 0.045(4) Uani 1 2 d S
O12 O 0.1481(4) 0.1304(4) 0.3411(4) 0.040(2) Uani 1 1 d .
O13 O 0.1494(4) 0.2098(4) 0.4389(4) 0.035(2) Uani 1 1 d .
O14 O 0.0000 0.2075(5) 0.4393(6) 0.038(3) Uani 1 2 d S
O15 O 0.2664(9) 0.1448(9) 0.4071(8) 0.040(5) Uani 0.50 1 d P
O16 O 0.2687(12) 0.1686(13) 0.5000 0.041(7) Uani 0.50 2 d SP
O17 O 0.1868(13) 0.1140(16) 0.5000 0.034(7) Uani 0.50 2 d SP
O18 O 0.1819(8) 0.0837(9) 0.4424(8) 0.031(4) Uani 0.50 1 d P
O19 O 0.1861(9) 0.0356(8) 0.4069(10) 0.028(4) Uani 0.50 1 d P
O20 O 0.0658(8) 0.0349(7) 0.3924(7) 0.029(4) Uani 0.50 1 d P
O21 O 0.0659(8) 0.1042(8) 0.4342(7) 0.030(4) Uani 0.50 1 d P
O22 O 0.0662(12) 0.1220(11) 0.5000 0.027(5) Uani 0.50 2 d SPU
O23 O 0.1500(6) 0.0000 0.2999(5) 0.037(3) Uani 1 2 d S
O24 O 0.2678(9) 0.0542(9) 0.3551(8) 0.039(4) Uani 0.50 1 d P
N1A N 0.2001(13) 0.3349(14) 0.2380(13) 0.0564(17) Uani 0.50 1 d PU
N2A N 0.1267(13) 0.4095(14) 0.2056(12) 0.0565(17) Uani 0.50 1 d PU
C1A C 0.1404(16) 0.3432(17) 0.2161(15) 0.0564(17) Uani 0.50 1 d PU
H1AA H 0.1063 0.3101 0.2096 0.068 Uiso 0.50 1 d PR
C2A C 0.2325(16) 0.3941(17) 0.2437(15) 0.0564(17) Uani 0.50 1 d PU
H2AA H 0.2792 0.4013 0.2586 0.068 Uiso 0.50 1 d PR
C3 C 0.1969(10) 0.4374(9) 0.3175(10) 0.0564(18) Uani 0.50 1 d PGU
H3A H 0.2080 0.4770 0.3360 0.068 Uiso 0.50 1 d PR
C2 C 0.2460(7) 0.3900(11) 0.3004(11) 0.0564(17) Uani 0.50 1 d PGU
H2A H 0.2962 0.3912 0.3064 0.068 Uiso 0.50 1 d PR
N1 N 0.2079(9) 0.3405(9) 0.2728(10) 0.0564(17) Uani 0.50 1 d PGU
C1 C 0.1352(8) 0.3573(10) 0.2729(10) 0.0564(17) Uani 0.50 1 d PGU
H1A H 0.0972 0.3325 0.2571 0.068 Uiso 0.50 1 d PR
N2 N 0.1283(8) 0.4172(9) 0.3006(10) 0.0565(17) Uani 0.50 1 d PGU
C3A C 0.1878(15) 0.4425(18) 0.2251(15) 0.0564(18) Uani 0.50 1 d PU
H3AA H 0.1957 0.4877 0.2259 0.068 Uiso 0.50 1 d PR
C4 C 0.0000 0.415(3) 0.297(2) 0.0566(18) Uani 0.50 2 d SPU
H4A H 0.0000 0.3732 0.2798 0.068 Uiso 0.50 2 d SPR
C4A C 0.0000 0.406(3) 0.209(2) 0.0567(19) Uani 0.50 2 d SPU
H4AA H 0.0000 0.3711 0.2354 0.068 Uiso 0.50 2 d SPR
C5 C 0.0663(15) 0.4455(17) 0.3092(15) 0.0566(18) Uani 0.50 1 d PU
C5A C 0.0634(16) 0.4335(17) 0.1881(16) 0.0567(18) Uani 0.50 1 d PU
C6 C 0.0669(11) 0.5000 0.3351(11) 0.0567(18) Uani 1 2 d SU
H6A H 0.0920 0.5389 0.3425 0.068 Uiso 0.50 1 d PR
C6A C 0.0648(11) 0.5000 0.1575(11) 0.0570(19) Uani 1 2 d SU
H6AA H 0.0953 0.5363 0.1535 0.068 Uiso 0.50 1 d PR
C7 C 0.0000 0.461(2) 0.343(2) 0.0566(18) Uani 0.50 2 d SPU
H7A H 0.0000 0.4176 0.3549 0.068 Uiso 0.50 2 d SPR
C7A C 0.0000 0.480(2) 0.137(2) 0.057(2) Uani 0.50 2 d SPU
H7AA H 0.0000 0.4484 0.1074 0.068 Uiso 0.50 2 d SPR
K1 K 0.0864(7) 0.0000 0.5000 0.040(3) Uani 0.50 4 d SPU
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'
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'
K K 0.2009 0.2494 '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'
H H 0.0000 0.0000 '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
O8 W1 O23 102.3(6) . .
O8 W1 O9 97.4(7) . .
O23 W1 O9 160.3(6) . .
O8 W1 O7 96.6(3) . .
O23 W1 O7 87.8(3) . .
O9 W1 O7 90.0(3) . .
O8 W1 O7 96.6(3) . 11
O23 W1 O7 87.8(3) . 11
O9 W1 O7 90.0(3) . 11
O7 W1 O7 166.6(5) . 11
O8 W1 O10 171.0(6) . .
O23 W1 O10 86.7(5) . .
O9 W1 O10 73.6(6) . .
O7 W1 O10 83.6(3) . .
O7 W1 O10 83.6(3) 11 .
O5 W2 O12 100.8(4) . .
O5 W2 O6 99.3(4) . .
O12 W2 O6 159.8(4) . .
O5 W2 O4 96.1(5) . .
O12 W2 O4 87.0(4) . .
O6 W2 O4 91.1(5) . .
O5 W2 O7 96.8(4) . .
O12 W2 O7 88.5(4) . .
O6 W2 O7 88.8(5) . .
O4 W2 O7 167.0(4) . .
O5 W2 O11 173.9(4) . .
O12 W2 O11 85.2(4) . .
O6 W2 O11 74.6(4) . .
O4 W2 O11 83.2(5) . .
O7 W2 O11 84.2(5) . .
O2 W3 O13 101.2(4) . .
O2 W3 O3 100.2(5) . .
O13 W3 O3 158.6(4) . .
O2 W3 O4 97.6(5) . .
O13 W3 O4 87.3(4) . .
O3 W3 O4 90.7(5) . .
O2 W3 O1 97.0(6) . .
O13 W3 O1 87.3(5) . .
O3 W3 O1 89.3(6) . .
O4 W3 O1 165.1(4) . .
O2 W3 O14 173.2(4) . .
O13 W3 O14 85.6(3) . .
O3 W3 O14 73.0(4) . .
O4 W3 O14 82.2(5) . .
O1 W3 O14 83.6(5) . .
O17 W4 O16 93(2) . .
O17 W4 O18 45.3(6) . .
O16 W4 O18 98.3(8) . .
O17 W4 O18 45.3(6) . 10_556
O16 W4 O18 98.3(8) . 10_556
O18 W4 O18 89.2(11) . 10_556
O17 W4 W5 75.15(11) . .
O16 W4 W5 93.2(2) . .
O18 W4 W5 30.3(5) . .
O18 W4 W5 119.6(5) 10_556 .
O17 W4 W5 75.15(11) . 10_556
O16 W4 W5 93.2(2) . 10_556
O18 W4 W5 119.6(5) . 10_556
O18 W4 W5 30.3(5) 10_556 10_556
W5 W4 W5 149.89(14) . 10_556
O17 W4 O13 132.9(5) . 10_556
O16 W4 O13 97.0(7) . 10_556
O18 W4 O13 164.6(5) . 10_556
O18 W4 O13 87.7(6) 10_556 10_556
W5 W4 O13 149.2(3) . 10_556
W5 W4 O13 58.5(3) 10_556 10_556
O17 W4 O13 132.9(5) . .
O16 W4 O13 97.0(7) . .
O18 W4 O13 87.7(6) . .
O18 W4 O13 164.6(5) 10_556 .
W5 W4 O13 58.5(3) . .
W5 W4 O13 149.2(3) 10_556 .
O13 W4 O13 91.3(5) 10_556 .
O17 W4 O22 86(2) . .
O16 W4 O22 179.1(11) . .
O18 W4 O22 81.0(6) . .
O18 W4 O22 81.0(6) 10_556 .
W5 W4 O22 86.59(16) . .
W5 W4 O22 86.59(16) 10_556 .
O13 W4 O22 83.7(5) 10_556 .
O13 W4 O22 83.7(5) . .
O17 W4 K1 40(2) . .
O16 W4 K1 133.2(9) . .
O18 W4 K1 52.6(5) . .
O18 W4 K1 52.6(5) 10_556 .
W5 W4 K1 77.11(7) . .
W5 W4 K1 77.11(7) 10_556 .
O13 W4 K1 114.8(3) 10_556 .
O13 W4 K1 114.8(3) . .
O22 W4 K1 45.9(6) . .
O18 W5 O15 105.6(11) . .
O18 W5 O17 52.4(14) . .
O15 W5 O17 98.5(10) . .
O18 W5 O19 40.2(12) . .
O15 W5 O19 98.7(8) . .
O17 W5 O19 92.4(13) . .
O18 W5 O13 134.1(10) . .
O15 W5 O13 95.9(7) . .
O17 W5 O13 85.0(10) . .
O19 W5 O13 165.4(5) . .
O18 W5 W4 74.6(11) . .
O15 W5 W4 96.9(7) . .
O17 W5 W4 22.5(10) . .
O19 W5 W4 114.7(7) . .
O13 W5 W4 62.7(3) . .
O18 W5 O12 122.9(11) . .
O15 W5 O12 96.0(7) . .
O17 W5 O12 165.6(8) . .
O19 W5 O12 85.2(8) . .
O13 W5 O12 93.8(4) . .
W4 W5 O12 154.1(3) . .
O18 W5 W6 64.9(11) . .
O15 W5 W6 95.3(7) . .
O17 W5 W6 117.3(10) . .
O19 W5 W6 24.9(7) . .
O13 W5 W6 153.2(3) . .
W4 W5 W6 139.47(10) . .
O12 W5 W6 60.8(3) . .
O18 W5 O21 78.1(10) . .
O15 W5 O21 176.3(8) . .
O17 W5 O21 84.3(9) . .
O19 W5 O21 83.7(7) . .
O13 W5 O21 81.8(5) . .
W4 W5 O21 84.6(5) . .
O12 W5 O21 81.3(5) . .
W6 W5 O21 85.6(5) . .
O18 W5 K1 31.2(9) . .
O15 W5 K1 136.6(6) . .
O17 W5 K1 56.2(10) . .
O19 W5 K1 53.9(6) . .
O13 W5 K1 113.8(3) . .
W4 W5 K1 72.11(7) . .
O12 W5 K1 112.0(3) . .
W6 W5 K1 72.48(6) . .
O21 W5 K1 47.1(5) . .
O19 W6 O24 96.7(12) . .
O19 W6 W6 78.1(12) . 11
O24 W6 W6 97.2(6) . 11
O19 W6 O18 38.7(13) . .
O24 W6 O18 97.1(8) . .
W6 W6 O18 116.4(5) 11 .
O19 W6 O19 51.2(14) . 11
O24 W6 O19 98.9(8) . 11
W6 W6 O19 26.9(7) 11 11
O18 W6 O19 89.6(8) . 11
O19 W6 O23 138.8(11) . .
O24 W6 O23 99.0(8) . .
W6 W6 O23 62.31(17) 11 .
O18 W6 O23 163.9(6) . .
O19 W6 O23 88.8(7) 11 .
O19 W6 O12 123.6(12) . .
O24 W6 O12 96.0(6) . .
W6 W6 O12 152.9(3) 11 .
O18 W6 O12 85.2(6) . .
O19 W6 O12 164.8(6) 11 .
O23 W6 O12 92.3(3) . .
O19 W6 W5 67.7(12) . .
O24 W6 W5 91.3(6) . .
W6 W6 W5 145.58(5) 11 .
O18 W6 W5 29.2(5) . .
O19 W6 W5 118.8(6) 11 .
O23 W6 W5 148.8(2) . .
O12 W6 W5 57.2(3) . .
O19 W6 O20 83.3(11) . .
O24 W6 O20 177.7(8) . .
W6 W6 O20 85.1(4) 11 .
O18 W6 O20 81.5(7) . .
O19 W6 O20 83.0(6) 11 .
O23 W6 O20 82.4(6) . .
O12 W6 O20 82.1(5) . .
W5 W6 O20 86.6(4) . .
O19 W6 K1 36.7(11) . .
O24 W6 K1 133.4(6) . .
W6 W6 K1 75.23(3) 11 .
O18 W6 K1 51.3(5) . .
O19 W6 K1 55.0(5) 11 .
O23 W6 K1 116.0(3) . .
O12 W6 K1 111.5(3) . .
W5 W6 K1 74.76(6) . .
O20 W6 K1 46.8(5) . .
N1A Co1 N1A 180.0(17) 13 .
N1A Co1 N1 156.9(9) 13 .
N1A Co1 N1 23.1(9) . .
N1A Co1 N1 23(2) 13 13
N1A Co1 N1 157(2) . 13
N1 Co1 N1 180(3) . 13
N1A Co1 O5 94.3(8) 13 .
N1A Co1 O5 85.7(8) . .
N1 Co1 O5 91.8(6) . .
N1 Co1 O5 88.2(18) 13 .
N1A Co1 O5 85.7(8) 13 13
N1A Co1 O5 94.3(8) . 13
N1 Co1 O5 88.2(6) . 13
N1 Co1 O5 91.8(18) 13 13
O5 Co1 O5 180.0(8) . 13
N1A Co1 O1WA 91.4(11) 13 .
N1A Co1 O1WA 88.6(11) . .
N1 Co1 O1WA 111.5(10) . .
N1 Co1 O1WA 68(2) 13 .
O5 Co1 O1WA 82.1(7) . .
O5 Co1 O1WA 97.9(7) 13 .
N1A Co1 O1WA 88.6(11) 13 13
N1A Co1 O1WA 91.4(11) . 13
N1 Co1 O1WA 68.5(10) . 13
N1 Co1 O1WA 112(2) 13 13
O5 Co1 O1WA 97.9(7) . 13
O5 Co1 O1WA 82.1(7) 13 13
O1WA Co1 O1WA 180.000(2) . 13
N1A Co1 O1W 67.7(11) 13 13
N1A Co1 O1W 112.3(11) . 13
N1 Co1 O1W 89.9(10) . 13
N1 Co1 O1W 90(3) 13 13
O5 Co1 O1W 91.8(8) . 13
O5 Co1 O1W 88.2(8) 13 13
O1WA Co1 O1W 157.8(7) . 13
O1WA Co1 O1W 22.2(7) 13 13
N1A Co1 O1W 112.3(11) 13 .
N1A Co1 O1W 67.7(11) . .
N1 Co1 O1W 90.1(10) . .
N1 Co1 O1W 90(3) 13 .
O5 Co1 O1W 88.2(8) . .
O5 Co1 O1W 91.8(8) 13 .
O1WA Co1 O1W 22.2(7) . .
O1WA Co1 O1W 157.8(7) 13 .
O1W Co1 O1W 180.0(4) 13 .
O22 P1 O22 111.4(19) . 3_556
O22 P1 O14 108.1(5) . 10_556
O22 P1 O14 108.1(5) 3_556 10_556
O22 P1 O14 108.1(5) . .
O22 P1 O14 108.1(5) 3_556 .
O14 P1 O14 113.1(11) 10_556 .
O22 P1 P2 81.3(4) . .
O22 P1 P2 81.3(4) 3_556 .
O14 P1 P2 162.1(8) 10_556 .
O14 P1 P2 49.0(5) . .
O22 P1 P2 81.3(4) . 10_556
O22 P1 P2 81.3(4) 3_556 10_556
O14 P1 P2 49.0(5) 10_556 10_556
O14 P1 P2 162.1(8) . 10_556
P2 P1 P2 148.9(8) . 10_556
O22 P1 K1 81.3(10) . 9_556
O14 P1 K1 119.8(5) 10_556 9_556
O14 P1 K1 119.8(5) . 9_556
P2 P1 K1 76.0(4) . 9_556
P2 P1 K1 76.0(4) 10_556 9_556
O22 P1 K1 81.3(10) 3_556 .
O14 P1 K1 119.8(5) 10_556 .
O14 P1 K1 119.8(5) . .
P2 P1 K1 76.0(4) . .
P2 P1 K1 76.0(4) 10_556 .
K1 P1 K1 51.1(4) 9_556 .
O21 P2 O21 113.2(14) 12 .
O21 P2 O14 107.2(8) 12 .
O21 P2 O14 107.2(8) . .
O21 P2 O11 105.8(8) 12 .
O21 P2 O11 105.8(8) . .
O14 P2 O11 117.9(9) . .
O21 P2 P1 79.0(8) 12 .
O21 P2 P1 79.0(8) . .
O14 P2 P1 52.7(6) . .
O11 P2 P1 170.6(8) . .
O21 P2 P3 79.7(8) 12 .
O21 P2 P3 79.7(8) . .
O14 P2 P3 166.6(8) . .
O11 P2 P3 48.7(6) . .
P1 P2 P3 140.7(6) . .
O21 P2 K1 81.6(8) . 9_556
O14 P2 K1 119.5(6) . 9_556
O11 P2 K1 116.2(6) . 9_556
P1 P2 K1 72.1(4) . 9_556
P3 P2 K1 72.4(3) . 9_556
O21 P2 K1 81.6(8) 12 .
O14 P2 K1 119.5(6) . .
O11 P2 K1 116.2(6) . .
P1 P2 K1 72.1(4) . .
P3 P2 K1 72.4(3) . .
O20 P3 O20 111.8(14) . 12
O20 P3 O10 106.9(8) . .
O20 P3 O10 106.9(8) 12 .
O20 P3 O11 107.6(8) . .
O20 P3 O11 107.6(8) 12 .
O10 P3 O11 116.2(9) . .
O20 P3 P3 79.0(7) . 2
O20 P3 P3 79.0(7) 12 2
O11 P3 P3 167.3(6) . 2
O20 P3 P2 81.5(7) . .
O20 P3 P2 81.5(7) 12 .
O10 P3 P2 164.1(7) . .
P3 P3 P2 144.8(3) 2 .
O20 P3 K1 81.2(8) 12 .
O10 P3 K1 120.4(5) . .
O11 P3 K1 116.7(6) . .
P3 P3 K1 74.58(14) 2 .
P2 P3 K1 73.7(3) . .
O20 P3 K1 81.2(8) . 9_556
O10 P3 K1 120.4(5) . 9_556
O11 P3 K1 116.7(6) . 9_556
P3 P3 K1 74.58(14) 2 9_556
P2 P3 K1 73.7(3) . 9_556
W3 O1 W3 155.9(7) . 10_556
O1WA O1W Co1 79(3) . .
O1W O1WA Co1 79(3) . .
W3 O3 W3 119.7(7) . 12
W3 O4 W2 155.3(6) . .
W2 O5 Co1 139.0(5) . .
W2 O6 W2 116.8(6) 12 .
W1 O7 W2 153.9(5) . .
W1 O9 W1 118.4(10) . 2
P3 O10 P3 77.8(10) . 2
P3 O10 W1 121.95(16) . 2
P3 O10 W1 121.95(16) 2 2
P3 O10 W1 121.95(16) . .
P3 O10 W1 121.95(16) 2 .
W1 O10 W1 94.3(7) 2 .
P2 O11 P3 83.4(7) . .
P2 O11 W2 120.2(6) . 12
P3 O11 W2 121.1(6) . 12
P2 O11 W2 120.2(6) . .
P3 O11 W2 121.1(6) . .
W2 O11 W2 94.0(5) 12 .
W2 O12 W5 145.7(6) . .
W2 O12 W6 144.0(5) . .
W5 O12 W6 62.0(3) . .
W3 O13 W5 145.7(5) . .
W3 O13 W4 145.4(5) . .
P2 O14 P1 78.3(7) . .
P2 O14 W3 121.8(5) . .
P1 O14 W3 121.9(5) . .
P2 O14 W3 121.8(5) . 12
P1 O14 W3 121.9(5) . 12
W3 O14 W3 94.3(4) . 12
W4 O17 O18 114.0(14) . .
W4 O17 O18 114.0(14) . 10_556
O18 O17 O18 129(3) . 10_556
W4 O17 W5 82.3(10) . 10_556
O18 O17 W5 160(2) . 10_556
W4 O17 W5 82.3(10) . .
O18 O17 W5 160(2) 10_556 .
W5 O17 W5 163.8(19) 10_556 .
W4 O17 K1 131(2) . .
O18 O17 K1 68.2(13) . .
O18 O17 K1 68.2(13) 10_556 .
W5 O17 K1 93.1(9) 10_556 .
W5 O17 K1 93.1(9) . .
W5 O18 O19 110.1(17) . .
W5 O18 O17 95.4(17) . .
O19 O18 O17 154(2) . .
W5 O18 W6 85.9(11) . .
O17 O18 W6 177.1(16) . .
W5 O18 W4 75.1(11) . .
O19 O18 W4 174.5(16) . .
W6 O18 W4 160.9(11) . .
W5 O18 K1 138.3(12) . .
O19 O18 K1 82.2(11) . .
O17 O18 K1 82.8(13) . .
W6 O18 K1 98.1(7) . .
W4 O18 K1 95.1(6) . .
W6 O19 O18 116.8(18) . .
W6 O19 O19 101.9(12) . 11
O18 O19 O19 140.4(11) . 11
W6 O19 W6 74.9(13) . 11
O18 O19 W6 165.6(15) . 11
W6 O19 W5 87.3(12) . .
O19 O19 W5 169.7(6) 11 .
W6 O19 W5 161.7(13) 11 .
W6 O19 K1 133.2(14) . .
O18 O19 K1 71.9(11) . .
O19 O19 K1 75.5(3) 11 .
W6 O19 K1 94.0(6) 11 .
W5 O19 K1 94.9(7) . .
O20 O20 P3 101.0(7) 11 .
O20 O20 O21 146.0(8) 11 .
P3 O20 O21 97.9(10) . .
O20 O20 W6 94.9(4) 11 .
P3 O20 W6 132.0(10) . .
O21 O20 W6 93.1(8) . .
O20 O20 K1 74.0(3) 11 .
P3 O20 K1 132.4(10) . .
O21 O20 K1 72.4(8) . .
W6 O20 K1 95.4(6) . .
P2 O21 O22 102.2(13) . .
P2 O21 O20 100.9(11) . .
O22 O21 O20 137.6(14) . .
P2 O21 W5 132.6(10) . .
O22 O21 W5 95.1(11) . .
O20 O21 W5 94.7(9) . .
P2 O21 K1 131.7(10) . .
O22 O21 K1 68.6(10) . .
O20 O21 K1 69.4(8) . .
W5 O21 K1 95.8(6) . .
P1 O22 O21 97.4(10) . .
P1 O22 O21 97.4(10) . 10_556
O21 O22 O21 153(2) . 10_556
P1 O22 W4 131.0(13) . .
O21 O22 W4 93.7(10) . .
O21 O22 W4 93.7(10) 10_556 .
P1 O22 K1 132.8(13) . .
O21 O22 K1 76.6(10) . .
O21 O22 K1 76.6(10) 10_556 .
W4 O22 K1 96.3(8) . .
W1 O23 W6 146.0(4) . .
W1 O23 W6 146.0(4) . 11
W6 O23 W6 55.4(3) . 11
N1 N1A C1A 123(4) . .
N1 N1A C2A 73(3) . .
C1A N1A C2A 108(3) . .
N1 N1A C1 65(2) . .
C1A N1A C1 57(2) . .
C2A N1A C1 92(2) . .
N1 N1A Co1 85(2) . .
C1A N1A Co1 127(3) . .
C2A N1A Co1 124(2) . .
C1 N1A Co1 124.0(19) . .
C5A N2A C3A 129(3) . .
C5A N2A C1A 125(3) . .
C3A N2A C1A 106(3) . .
C5A N2A C1 122(2) . .
C3A N2A C1 87(2) . .
N1A C1A C1 72(2) . .
N1A C1A N2A 112(3) . .
C1 C1A N2A 87(3) . .
C1 C1A N1 49.9(13) . .
N2A C1A N1 106(2) . .
N1A C1A H1AA 124.9 . .
C1 C1A H1AA 105.2 . .
N2A C1A H1AA 123.4 . .
N1 C1A H1AA 123.9 . .
N1A C1A H1A 104.2 . .
N2A C1A H1A 100.5 . .
N1 C1A H1A 84.0 . .
H1AA C1A H1A 64.1 . .
C2 C2A N1A 97(3) . .
C2 C2A C3A 118(3) . .
N1A C2A C3A 111(3) . .
C2 C2A N1 62.2(17) . .
C3A C2A N1 123(3) . .
C2 C2A H2AA 58.8 . .
N1A C2A H2AA 125.5 . .
C3A C2A H2AA 123.8 . .
N1 C2A H2AA 104.9 . .
C2 C3 N2 108.0 . .
C2 C3 H3A 126.2 . .
N2 C3 H3A 125.8 . .
C2A C2 C3 96.2(17) . .
C2A C2 N1 60.3(18) . .
C3 C2 N1 108.0 . .
C3 C2 H2AA 116.0 . .
N1 C2 H2AA 92.3 . .
C2A C2 H2A 109.2 . .
C3 C2 H2A 126.0 . .
N1 C2 H2A 126.0 . .
H2AA C2 H2A 66.0 . .
N1A N1 C2A 72(3) . .
N1A N1 C1 82(2) . .
C2A N1 C1 97.1(16) . .
N1A N1 C2 129(3) . .
C2A N1 C2 57.5(17) . .
C1 N1 C2 108.0 . .
C2A N1 C1A 82(2) . .
C1 N1 C1A 47.4(13) . .
C2 N1 C1A 131.1(16) . .
N1A N1 Co1 72(2) . .
C2A N1 Co1 118.2(17) . .
C1 N1 Co1 125.8(11) . .
C2 N1 Co1 125.3(11) . .
C1A N1 Co1 96.0(14) . .
C1A C1 N1 82.7(18) . .
C1A C1 N2 130(2) . .
N1 C1 N2 108.0 . .
C1A C1 N1A 50.3(17) . .
N2 C1 N1A 125.5(15) . .
N1 C1 N2A 102.7(14) . .
N2 C1 N2A 82.1(14) . .
N1A C1 N2A 78.7(17) . .
C1A C1 H1A 64.0 . .
N1 C1 H1A 126.0 . .
N2 C1 H1A 126.0 . .
N1A C1 H1A 102.9 . .
N2A C1 H1A 86.0 . .
C5 N2 C3 129(2) . .
C5 N2 C1 123(2) . .
C3 N2 C1 108.0 . .
C2A C3A N2A 104(3) . .
C2A C3A H3AA 128.3 . .
N2A C3A H3AA 127.8 . .
C5 C4 C5 121(5) . 12
C5 C4 C7 63(2) . .
C5 C4 C7 63(2) 12 .
C5 C4 H4A 119.4 . .
C5 C4 H4A 119.4 12 .
C7 C4 H4A 157.4 . .
C5 C4 H7A 77.5 . .
C5 C4 H7A 77.5 12 .
H4A C4 H7A 117.6 . .
C5A C4A C5A 116(5) 12 .
C5A C4A H4AA 122.2 12 .
C5A C4A H4AA 122.2 . .
C6 C5 N2 117(3) . .
C6 C5 C4 120(3) . .
N2 C5 C4 123(3) . .
C6 C5 C7 65(2) . .
N2 C5 C7 155(4) . .
C4 C5 C7 59(3) . .
N2A C5A C4A 119(3) . .
N2A C5A C6A 117(3) . .
C4A C5A C6A 122(3) . .
N2A C5A C7A 155(3) . .
C4A C5A C7A 84(2) . .
C5 C6 C5 124(4) . 11_565
C5 C6 C7 65(2) . .
C5 C6 C7 121(3) 11_565 .
C5 C6 C7 121(3) . 2_565
C5 C6 C7 65(2) 11_565 2_565
C7 C6 C7 65(3) . 2_565
C5 C6 H6A 147.0 . .
C7 C6 H6A 148.1 . .
C7 C6 H6A 86.4 2_565 .
C7A C6A C5A 114(2) . 11_565
C7A C6A C5A 83(2) 2_565 11_565
C7A C6A C5A 83(2) . .
C7A C6A C5A 114(2) 2_565 .
C5A C6A C5A 126(3) 11_565 .
C7A C6A H6AA 137.4 . .
C7A C6A H6AA 105.1 2_565 .
C5A C6A H6AA 49.3 11_565 .
C5A C6A H6AA 139.5 . .
C4 C7 C6 106(2) . .
C4 C7 C6 106(2) . 2_565
C6 C7 C6 113(3) . 2_565
C4 C7 C5 58(2) . .
C6 C7 C5 138(4) 2_565 .
C4 C7 C5 58(2) . 12
C6 C7 C5 138(4) . 12
C6 C7 C5 50.7(16) 2_565 12
C5 C7 C5 111(4) . 12
C4 C7 C7 132(3) . 2_565
C6 C7 C7 57.6(17) . 2_565
C6 C7 C7 57.6(17) 2_565 2_565
C5 C7 C7 103(2) . 2_565
C5 C7 C7 103(2) 12 2_565
C4 C7 H7A 64.7 . .
C6 C7 H7A 123.2 . .
C6 C7 H7A 123.2 2_565 .
C5 C7 H7A 86.8 . .
C5 C7 H7A 86.8 12 .
C7 C7 H7A 162.9 2_565 .
C7A C7A C6A 72.6(17) 2_565 2_565
C7A C7A C6A 72.6(17) 2_565 .
C6A C7A C6A 125(4) 2_565 .
C7A C7A C5A 120.1(16) 2_565 12
C6A C7A C5A 52.6(15) 2_565 12
C6A C7A C5A 119(3) . 12
C7A C7A C5A 120.1(16) 2_565 .
C6A C7A C5A 119(3) 2_565 .
C6A C7A C5A 52.6(15) . .
C5A C7A C5A 75(2) 12 .
C7A C7A H7AA 134.2 2_565 .
C6A C7A H7AA 117.4 2_565 .
C6A C7A H7AA 117.4 . .
C5A C7A H7AA 95.2 12 .
C5A C7A H7AA 95.2 . .
O2W K1 O2W 0.000(11) . 9_556
O2W K1 O22 81.5(6) . 11
O2W K1 O22 81.5(6) 9_556 11
O2W K1 O22 81.5(6) . .
O2W K1 O22 81.5(6) 9_556 .
O22 K1 O22 163.1(11) 11 .
O2W K1 O20 81.6(4) . 11
O2W K1 O20 81.6(4) 9_556 11
O22 K1 O20 72.9(3) 11 11
O22 K1 O20 104.5(4) . 11
O2W K1 O20 81.6(4) . 10_556
O2W K1 O20 81.6(4) 9_556 10_556
O22 K1 O20 104.5(4) 11 10_556
O22 K1 O20 72.9(3) . 10_556
O20 K1 O20 163.1(9) 11 10_556
O2W K1 O20 81.6(4) . .
O2W K1 O20 81.6(4) 9_556 .
O22 K1 O20 104.5(4) 11 .
O22 K1 O20 72.9(3) . .
O20 K1 O20 32.0(7) 11 .
O20 K1 O20 143.6(7) 10_556 .
O2W K1 O20 81.6(4) . 4_556
O2W K1 O20 81.6(4) 9_556 4_556
O22 K1 O20 72.9(3) 11 4_556
O22 K1 O20 104.5(4) . 4_556
O20 K1 O20 143.6(7) 11 4_556
O20 K1 O20 163.1(9) . 4_556
O2W K1 O21 81.7(4) . 11
O2W K1 O21 81.7(4) 9_556 11
O22 K1 O21 141.2(5) . 11
O20 K1 O21 38.2(5) 11 11
O20 K1 O21 138.0(5) 10_556 11
O20 K1 O21 70.2(5) . 11
O20 K1 O21 107.3(5) 4_556 11
O2W K1 O21 81.7(4) . 10_556
O2W K1 O21 81.7(4) 9_556 10_556
O22 K1 O21 141.2(5) 11 10_556
O20 K1 O21 138.0(5) 11 10_556
O20 K1 O21 107.3(5) . 10_556
O20 K1 O21 70.2(5) 4_556 10_556
O21 K1 O21 163.5(8) 11 10_556
O2W K1 O21 81.7(4) . 4_556
O2W K1 O21 81.7(4) 9_556 4_556
O22 K1 O21 141.2(5) . 4_556
O20 K1 O21 107.3(5) 11 4_556
O20 K1 O21 70.2(5) 10_556 4_556
O20 K1 O21 138.0(5) . 4_556
O21 K1 O21 69.5(8) 11 4_556
O21 K1 O21 108.0(8) 10_556 4_556
O2W K1 O21 81.7(4) . .
O2W K1 O21 81.7(4) 9_556 .
O22 K1 O21 141.2(5) 11 .
O20 K1 O21 70.2(5) 11 .
O20 K1 O21 107.3(5) 10_556 .
O20 K1 O21 138.0(5) 4_556 .
O21 K1 O21 108.0(8) 11 .
O21 K1 O21 69.5(8) 10_556 .
O21 K1 O21 163.5(8) 4_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O8 1.702(14) .
W1 O23 1.850(12) .
W1 O9 1.932(10) .
W1 O7 1.936(10) .
W1 O7 1.936(10) 11
W1 O10 2.264(12) .
W2 O5 1.735(9) .
W2 O12 1.869(9) .
W2 O6 1.930(6) .
W2 O4 1.940(11) .
W2 O7 1.943(10) .
W2 O11 2.248(8) .
W3 O2 1.725(10) .
W3 O13 1.892(8) .
W3 O3 1.908(6) .
W3 O4 1.918(11) .
W3 O1 1.925(3) .
W3 O14 2.250(8) .
W4 O17 0.74(3) .
W4 O16 1.74(2) .
W4 O18 1.921(18) .
W4 O18 1.921(18) 10_556
W4 W5 1.9263(13) .
W4 W5 1.9263(13) 10_556
W4 O13 2.001(9) 10_556
W4 O13 2.001(9) .
W4 O22 2.21(2) .
W4 K1 3.583(7) .
W5 O18 1.007(17) .
W5 O15 1.714(17) .
W5 O17 1.879(5) .
W5 O19 1.907(17) .
W5 O13 1.919(8) .
W5 O12 1.961(9) .
W5 W6 2.0582(17) .
W5 O21 2.224(16) .
W5 K1 3.670(6) .
W6 O19 0.87(2) .
W6 O24 1.707(17) .
W6 W6 1.849(2) 11
W6 O18 1.870(18) .
W6 O19 1.874(18) 11
W6 O23 1.990(11) .
W6 O12 2.036(9) .
W6 O20 2.232(16) .
W6 K1 3.627(6) .
Co1 N1A 2.04(3) 13
Co1 N1A 2.04(3) .
Co1 N1 2.127(15) .
Co1 N1 2.127(15) 13
Co1 O5 2.132(9) .
Co1 O5 2.132(9) 13
Co1 O1WA 2.16(2) .
Co1 O1WA 2.16(2) 13
Co1 O1W 2.17(3) 13
Co1 O1W 2.17(3) .
P1 O22 1.52(2) .
P1 O22 1.52(2) 3_556
P1 O14 1.704(15) 10_556
P1 O14 1.704(15) .
P1 P2 2.098(10) .
P1 P2 2.098(10) 10_556
P1 K1 3.786(12) 9_556
P1 K1 3.786(12) .
P2 O21 1.492(16) 12
P2 O21 1.492(16) .
P2 O14 1.616(15) .
P2 O11 1.676(17) .
P2 P3 2.244(13) .
P2 K1 3.860(10) 9_556
P2 K1 3.860(10) .
P3 O20 1.503(16) .
P3 O20 1.503(16) 12
P3 O10 1.623(17) .
P3 O11 1.696(16) .
P3 P3 2.039(18) 2
P3 K1 3.833(10) .
P3 K1 3.833(10) 9_556
O1 W3 1.925(3) 10_556
O1W O1WA 0.83(3) .
O2W K1 0.77(4) .
O2W O2W 1.73(8) 9_556
O2W K1 2.50(5) 9_556
O3 W3 1.908(6) 12
O6 W2 1.930(6) 12
O9 W1 1.932(10) 2
O10 P3 1.623(17) 2
O10 W1 2.264(13) 2
O11 W2 2.248(8) 12
O14 W3 2.250(8) 12
O17 O18 1.49(2) .
O17 O18 1.49(2) 10_556
O17 W5 1.879(5) 10_556
O17 K1 3.05(3) .
O18 O19 1.31(3) .
O18 K1 2.857(19) .
O19 O19 1.49(3) 11
O19 W6 1.874(18) 11
O19 K1 2.98(2) .
O20 O20 1.46(3) 11
O20 O21 1.75(2) .
O20 K1 2.655(17) .
O21 O22 1.586(18) .
O21 K1 2.704(17) .
O22 O21 1.586(18) 10_556
O22 K1 2.59(2) .
O23 W6 1.990(11) 11
N1A N1 0.84(3) .
N1A C1A 1.25(4) .
N1A C2A 1.39(4) .
N1A C1 1.55(3) .
N2A C5A 1.36(4) .
N2A C3A 1.42(4) .
N2A C1A 1.44(4) .
N2A C1 1.93(4) .
C1A C1 1.37(4) .
C1A N1 1.84(4) .
C1A H1AA 0.9600 .
C1A H1A 1.2798 .
C2A C2 1.35(4) .
C2A C3A 1.39(4) .
C2A N1 1.40(4) .
C2A H2AA 0.9601 .
C3 C2 1.4200 .
C3 N2 1.4200 .
C3 H3A 0.9601 .
C2 N1 1.4200 .
C2 H2AA 1.1875 .
C2 H2A 0.9599 .
N1 C1 1.4200 .
C1 N2 1.4200 .
C1 H1A 0.9601 .
N2 C5 1.33(3) .
C3A H3AA 0.9599 .
C4 C5 1.44(4) .
C4 C5 1.44(4) 12
C4 C7 1.45(7) .
C4A C5A 1.42(4) 12
C4A C5A 1.42(4) .
C4A H4AA 0.9600 .
C5 C6 1.30(4) .
C5 C7 1.52(4) .
C5A C6A 1.57(4) .
C6 C5 1.30(4) 11_565
C6 C7 1.51(3) .
C6 C7 1.51(3) 2_565
C6 H6A 0.9600 .
C6A C7A 1.38(3) .
C6A C7A 1.38(3) 2_565
C6A C5A 1.57(4) 11_565
C6A H6AA 0.9602 .
C7 C6 1.51(3) 2_565
C7 C5 1.52(4) 12
C7 C7 1.62(10) 2_565
C7 H7A 0.9600 .
C7A C6A 1.38(3) 2_565
C7A H7AA 0.9600 .
K1 O2W 2.50(5) 9_556
K1 O22 2.59(2) 11
K1 O20 2.655(17) 11
K1 O20 2.655(17) 10_556
K1 O20 2.655(17) 4_556
K1 O21 2.704(17) 11
K1 O21 2.704(17) 10_556
K1 O21 2.704(17) 4_556
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 -0.003 -0.003 0.000 1466 899 ' '
2 -0.029 0.473 0.500 1466 899 ' '
