#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:07:27 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233221 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/86/4348647.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_4348647
loop_
_publ_author_name
'Guo, Ling-Yu'
'Zeng, Su-Yuan'
'Jagličić, Zvonko'
'Hu, Qi-Dong'
'Wang, Shi-Xuan'
'Wang, Zhi'
'Sun, Di'
_publ_section_title
;
 A Pyridazine-Bridged Sandwiched Cluster Incorporating Planar Hexanuclear
 Cobalt Ring and Bivacant Phosphotungstate.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9006
_journal_page_last               9011
_journal_paper_doi               10.1021/acs.inorgchem.6b01468
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'O62 P2 W18, 4(C4 H6 N2), C8 N4, 6(O)'
_chemical_formula_sum            'C24 H35 N12 O66 P2 W18'
_chemical_formula_weight         4918.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-06-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.5448(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0063(15)
_cell_length_b                   21.093(2)
_cell_length_c                   14.0094(15)
_cell_measurement_reflns_used    7477
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.442
_cell_measurement_theta_min      2.585
_cell_volume                     3849.7(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25310
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.482
_exptl_absorpt_coefficient_mu    26.926
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1403 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.3527.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    4.243
_exptl_crystal_description       rod
_exptl_crystal_F_000             4306
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.034
_refine_diff_density_min         -3.102
_refine_diff_density_rms         0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         6981
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0560P)²+49.6750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5677
_reflns_number_total             6981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01468_si_002.cif
_cod_data_source_block           p2
_cod_database_code               4348647
_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   0.174
_shelx_estimated_absorpt_t_min   0.075
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Shared sites
{N7, C7A}
{N8, C8A}
{N5, C5A}
{N6, C6A}
3. Restrained planarity
 C2, N5, N6, C6A, C1, C5A
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C2 \\sim N5 \\sim N6 \\sim C6A \\sim C1 \\sim C5A \\sim C4 \\sim N7 \\sim C7A
\\sim N8 \\sim C8A \\sim C3: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.08
Uanis(P2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(N7) = Uanis(C7A)
Uanis(N8) = Uanis(C8A)
Uiso(N5) = Uiso(C5A)
Uiso(N6) = Uiso(C6A)
5. Others
 Fixed Sof: N5(0.5) N6(0.5) N7(0.5) N8(0.5) C5A(0.5) C6A(0.5) C7A(0.5) C8A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C5(H5), C6(H6), C7(H7), C8(H8), N1(H1), N2(H2), C9(H9),
 C10(H10), C11(H11), C12(H12)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
W1 W 1.06607(6) 0.7500 1.26900(6) 0.0240(2) Uani 1 2 d S T P
W2 W 1.11125(4) 0.67023(3) 1.08040(5) 0.01877(16) Uani 1 1 d . . .
W3 W 0.91212(4) 0.67056(3) 0.81812(4) 0.01588(15) Uani 1 1 d . . .
W4 W 0.86751(4) 0.58356(3) 1.02476(4) 0.01585(15) Uani 1 1 d . . .
W5 W 0.82083(4) 0.66290(3) 1.21044(5) 0.01658(15) Uani 1 1 d . . .
W6 W 0.53734(4) 0.66298(3) 1.05491(5) 0.01514(15) Uani 1 1 d . . .
W7 W 0.58440(4) 0.58343(3) 0.86960(4) 0.01388(15) Uani 1 1 d . . .
W8 W 0.62987(4) 0.67069(3) 0.66213(4) 0.01526(15) Uani 1 1 d . . .
W9 W 0.36962(4) 0.66923(3) 0.67435(4) 0.01486(15) Uani 1 1 d . . .
W10 W 0.32402(5) 0.7500 0.86165(6) 0.01642(19) Uani 1 2 d S T P
P1 P 0.8747(3) 0.7500 1.0222(4) 0.0086(10) Uani 1 2 d S T P
P2 P 0.5755(3) 0.7500 0.8578(4) 0.0073(10) Uani 1 2 d S TU P
O1 O 1.1365(11) 0.7500 1.3991(12) 0.035(4) Uani 1 2 d S T P
O2 O 1.1378(6) 0.6871(5) 1.2227(7) 0.019(2) Uani 1 1 d . . .
O3 O 1.1728(9) 0.7500 1.0740(11) 0.019(3) Uani 1 2 d S T P
O4 O 1.2102(7) 0.6196(5) 1.0906(8) 0.024(2) Uani 1 1 d . . .
O5 O 1.0381(6) 0.6738(4) 0.9366(7) 0.014(2) Uani 1 1 d . . .
O6 O 1.0040(6) 0.6149(4) 1.0819(7) 0.019(2) Uani 1 1 d . . .
O7 O 0.9619(6) 0.6889(5) 1.2585(7) 0.017(2) Uani 1 1 d . . .
O8 O 0.9922(9) 0.7500 1.0874(11) 0.020(3) Uani 1 2 d S T P
O9 O 0.8950(7) 0.5062(4) 1.0191(7) 0.018(2) Uani 1 1 d . . .
O10 O 0.8546(7) 0.5866(4) 1.1547(8) 0.019(2) Uani 1 1 d . . .
O11 O 0.8207(7) 0.6336(5) 1.3229(8) 0.025(2) Uani 1 1 d . . .
O12 O 0.7883(9) 0.7500 1.2153(10) 0.017(3) Uani 1 2 d S T P
O13 O 0.8300(6) 0.6903(4) 1.0521(7) 0.014(2) Uani 1 1 d . . .
O14 O 0.8625(8) 0.7500 0.9086(10) 0.014(3) Uani 1 2 d S T P
O16 O 0.9520(7) 0.6211(5) 0.7435(7) 0.021(2) Uani 1 1 d . . .
O17 O 0.8655(6) 0.6133(4) 0.8964(7) 0.014(2) Uani 1 1 d . . .
O18 O 0.7736(6) 0.6791(4) 0.7273(7) 0.016(2) Uani 1 1 d . . .
O19 O 0.7200(6) 0.5779(4) 0.9623(7) 0.013(2) Uani 1 1 d . . .
O20 O 0.6805(6) 0.6491(4) 1.1315(7) 0.012(2) Uani 1 1 d . . .
O21 O 0.5569(8) 0.7500 1.0894(10) 0.016(3) Uani 1 2 d S T P
O22 O 0.4900(7) 0.6350(5) 1.1429(7) 0.019(2) Uani 1 1 d . . .
O23 O 0.5326(6) 0.5875(4) 0.9783(7) 0.014(2) Uani 1 1 d . . .
O24 O 0.5633(7) 0.5051(5) 0.8387(8) 0.022(2) Uani 1 1 d . . .
O25 O 0.6327(6) 0.6129(4) 0.7682(7) 0.015(2) Uani 1 1 d . . .
O26 O 0.6253(7) 0.6195(5) 0.5662(7) 0.020(2) Uani 1 1 d . . .
O27 O 0.6219(9) 0.7500 0.5939(9) 0.016(3) Uani 1 2 d S T P
O28 O 0.6307(9) 0.7500 0.7820(10) 0.011(3) Uani 1 2 d S T P
O29 O 0.5975(6) 0.8099(4) 0.9240(7) 0.0118(19) Uani 1 1 d . . .
O30 O 0.4841(6) 0.6749(4) 0.6325(7) 0.015(2) Uani 1 1 d . . .
O31 O 0.4513(6) 0.6139(4) 0.7766(7) 0.0139(19) Uiso 1 1 d . . .
O32 O 0.4085(6) 0.6888(4) 0.9522(7) 0.0120(19) Uani 1 1 d . . .
O33 O 0.4564(9) 0.7500 0.7912(10) 0.012(3) Uani 1 2 d S T P
O34 O 0.2155(10) 0.7500 0.8885(11) 0.025(3) Uani 1 2 d S T P
O35 O 0.2870(6) 0.6879(4) 0.7540(7) 0.0127(19) Uani 1 1 d . . .
O36 O 0.3269(9) 0.7500 0.6080(10) 0.017(3) Uani 1 2 d S T P
O37 O 0.2890(7) 0.6186(5) 0.5832(8) 0.024(2) Uani 1 1 d . . .
N3 N 1.2658(11) 0.5406(8) 1.4054(12) 0.046(4) Uani 1 1 d . . .
H3 H 1.3110 0.5483 1.4652 0.055 Uiso 1 1 calc R . .
N4 N 1.2998(10) 0.5244(7) 1.3338(12) 0.042(4) Uani 1 1 d . . .
H4 H 1.3641 0.5210 1.3446 0.050 Uiso 1 1 calc R . .
C5 C 1.1712(13) 0.5460(10) 1.3950(14) 0.048(5) Uani 1 1 d . . .
H5 H 1.1541 0.5591 1.4501 0.057 Uiso 1 1 calc R . .
C6 C 1.0954(12) 0.5325(8) 1.3019(13) 0.035(4) Uani 1 1 d . . .
H6 H 1.0264 0.5351 1.2930 0.042 Uiso 1 1 calc R . .
C7 C 1.1243(12) 0.5153(8) 1.2248(12) 0.032(4) Uani 1 1 d . . .
H7 H 1.0765 0.5049 1.1605 0.038 Uiso 1 1 calc R . .
C8 C 1.2285(13) 0.5139(8) 1.2448(14) 0.039(4) Uani 1 1 d . . .
H8 H 1.2492 0.5047 1.1904 0.047 Uiso 1 1 calc R . .
N1 N 0.8012(9) 0.4780(6) 1.2959(10) 0.027(3) Uani 1 1 d . . .
H1 H 0.8262 0.4890 1.3594 0.032 Uiso 1 1 calc R . .
N2 N 0.7127(9) 0.4994(6) 1.2349(10) 0.025(3) Uani 1 1 d . . .
H2 H 0.6803 0.5247 1.2604 0.030 Uiso 1 1 calc R . .
C9 C 0.8504(11) 0.4400(8) 1.2584(14) 0.033(4) Uani 1 1 d . . .
H9 H 0.9140 0.4246 1.3012 0.039 Uiso 1 1 calc R . .
C10 C 0.8103(10) 0.4204(8) 1.1527(13) 0.028(4) Uani 1 1 d . . .
H10 H 0.8464 0.3924 1.1271 0.034 Uiso 1 1 calc R . .
C11 C 0.7190(10) 0.4439(7) 1.0921(11) 0.020(3) Uani 1 1 d . . .
H11 H 0.6897 0.4334 1.0229 0.024 Uiso 1 1 calc R . .
C12 C 0.6697(11) 0.4853(7) 1.1383(13) 0.029(4) Uani 1 1 d . . .
H12 H 0.6061 0.5025 1.0995 0.034 Uiso 1 1 calc R . .
C4 C 1.3685(18) 0.7500 1.4252(19) 0.046(2) Uani 1 2 d S TU P
C3 C 1.3896(18) 0.7500 1.2427(19) 0.048(2) Uani 1 2 d S TU P
N5 N 0.7903(9) 0.6955(17) 1.4936(7) 0.167(13) Uiso 0.5 1 d . U .
N6 N 0.6665(10) 0.6863(14) 1.4044(7) 0.108(8) Uiso 0.5 1 d . U .
N7 N 1.3740(11) 0.6929(10) 1.3839(12) 0.0478(16) Uani 0.5 1 d . U .
N8 N 1.3829(11) 0.6907(10) 1.2893(12) 0.0483(16) Uani 0.5 1 d . U .
C5A C 0.7903(9) 0.6955(17) 1.4936(7) 0.167(13) Uiso 0.5 1 d . U .
C6A C 0.6665(10) 0.6863(14) 1.4044(7) 0.108(8) Uiso 0.5 1 d . U .
C7A C 1.3740(11) 0.6929(10) 1.3839(12) 0.0478(16) Uani 0.5 1 d . U .
C8A C 1.3829(11) 0.6907(10) 1.2893(12) 0.0483(16) Uani 0.5 1 d . U .
C1 C 0.8621(15) 0.7500 1.5370(11) 0.166(13) Uiso 1 2 d S TU P
C2 C 0.6399(18) 0.7500 1.3741(14) 0.108(8) Uiso 1 2 d S TU P
O1W O 0.5967(9) 0.5685(6) 1.3205(9) 0.045(3) Uani 1 1 d . . .
O2W O 1.4537(8) 0.5229(6) 1.5638(9) 0.042(3) Uani 1 1 d . . .
O15 O 0.9467(9) 0.7500 0.7735(10) 0.014(3) Uiso 1 2 d S T P
O3W O 0.9653(19) 0.5605(15) 1.4878(15) 0.183(14) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 W1 O2 101.0(4) . 4_575 y
O1 W1 O2 101.0(4) . . y
O1 W1 O7 101.9(4) . 4_575 y
O1 W1 O7 101.9(4) . . y
O1 W1 O8 171.8(5) . . y
O2 W1 O2 87.7(6) 4_575 . y
O2 W1 O8 73.3(3) 4_575 . y
O2 W1 O8 73.3(3) . . y
O7 W1 O2 157.1(4) . 4_575 y
O7 W1 O2 157.1(4) 4_575 . y
O7 W1 O2 89.3(4) 4_575 4_575 y
O7 W1 O2 89.3(4) . . y
O7 W1 O7 84.8(6) 4_575 . y
O7 W1 O8 84.1(3) 4_575 . y
O7 W1 O8 84.1(3) . . y
O2 W2 O8 72.6(4) . . y
O3 W2 O2 88.1(5) . . y
O3 W2 O6 155.6(4) . . y
O3 W2 O8 73.5(3) . . y
O4 W2 O2 100.7(4) . . y
O4 W2 O3 100.9(4) . . y
O4 W2 O5 102.6(4) . . y
O4 W2 O6 103.5(4) . . y
O4 W2 O8 171.1(5) . . y
O5 W2 O2 156.6(4) . . y
O5 W2 O3 89.5(5) . . y
O5 W2 O6 85.2(4) . . y
O5 W2 O8 84.4(4) . . y
O6 W2 O2 87.4(4) . . y
O6 W2 O8 82.3(3) . . y
O5 W3 O14 82.5(4) . . y
O16 W3 O5 98.4(4) . . y
O16 W3 O14 172.2(4) . . y
O16 W3 O17 102.9(4) . . y
O16 W3 O18 97.5(4) . . y
O16 W3 O15 99.0(5) . . y
O17 W3 O5 85.7(4) . . y
O17 W3 O14 84.8(3) . . y
O17 W3 O15 158.1(4) . . y
O18 W3 O5 163.8(4) . . y
O18 W3 O14 82.1(4) . . y
O18 W3 O17 87.9(4) . . y
O18 W3 O15 91.0(4) . . y
O15 W3 O5 89.3(5) . . y
O15 W3 O14 73.3(4) . . y
O6 W4 O13 81.4(3) . . y
O6 W4 O19 163.2(4) . . y
O9 W4 O6 98.3(4) . . y
O9 W4 O10 100.5(4) . . y
O9 W4 O13 173.5(4) . . y
O9 W4 O17 101.5(4) . . y
O9 W4 O19 98.3(4) . . y
O10 W4 O6 91.2(4) . . y
O10 W4 O13 73.0(4) . . y
O10 W4 O19 88.5(4) . . y
O17 W4 O6 86.9(4) . . y
O17 W4 O10 158.0(4) . . y
O17 W4 O13 85.0(4) . . y
O17 W4 O19 87.1(4) . . y
O19 W4 O13 82.5(3) . . y
O7 W5 O10 90.4(4) . . y
O7 W5 O13 81.6(3) . . y
O10 W5 O13 73.4(4) . . y
O11 W5 O7 97.5(4) . . y
O11 W5 O10 99.1(5) . . y
O11 W5 O12 103.7(5) . . y
O11 W5 O13 172.4(4) . . y
O11 W5 O20 97.6(4) . . y
O12 W5 O7 86.6(4) . . y
O12 W5 O10 157.2(5) . . y
O12 W5 O13 83.8(4) . . y
O20 W5 O7 164.7(4) . . y
O20 W5 O10 89.5(4) . . y
O20 W5 O12 87.6(5) . . y
O20 W5 O13 83.7(3) . . y
O20 W6 O29 82.7(3) . 4_575 y
O20 W6 O32 163.9(3) . . y
O21 W6 O20 88.9(4) . . y
O21 W6 O23 157.7(5) . . y
O21 W6 O29 84.5(4) . 4_575 y
O21 W6 O32 85.7(4) . . y
O22 W6 O20 98.4(4) . . y
O22 W6 O21 102.1(5) . . y
O22 W6 O23 100.1(4) . . y
O22 W6 O29 173.3(4) . 4_575 y
O22 W6 O32 97.6(4) . . y
O23 W6 O20 90.0(4) . . y
O23 W6 O29 73.3(3) . 4_575 y
O23 W6 O32 89.2(4) . . y
O32 W6 O29 81.6(3) . 4_575 y
O19 W7 O23 92.0(4) . . y
O19 W7 O25 89.4(4) . . y
O19 W7 O29 84.1(3) . 4_575 y
O19 W7 O31 164.3(4) . . y
O23 W7 O29 73.0(3) . 4_575 y
O23 W7 O31 88.2(4) . . y
O24 W7 O19 98.8(4) . . y
O24 W7 O23 99.5(4) . . y
O24 W7 O25 101.8(4) . . y
O24 W7 O29 172.1(4) . 4_575 y
O24 W7 O31 96.7(4) . . y
O25 W7 O23 158.2(4) . . y
O25 W7 O29 85.5(4) . 4_575 y
O25 W7 O31 84.7(4) . . y
O31 W7 O29 81.0(3) . 4_575 y
O18 W8 O25 88.3(4) . . y
O18 W8 O27 90.9(4) . . y
O18 W8 O28 82.2(4) . . y
O18 W8 O30 162.7(4) . . y
O25 W8 O28 84.6(4) . . y
O25 W8 O30 85.1(4) . . y
O26 W8 O18 99.5(4) . . y
O26 W8 O25 101.1(4) . . y
O26 W8 O27 100.5(4) . . y
O26 W8 O28 174.1(4) . . y
O26 W8 O30 97.4(4) . . y
O27 W8 O25 158.2(4) . . y
O27 W8 O28 73.7(4) . . y
O27 W8 O30 89.4(4) . . y
O30 W8 O28 81.3(4) . . y
O30 W9 O33 83.7(4) . . y
O30 W9 O35 157.2(4) . . y
O30 W9 O36 86.7(4) . . y
O31 W9 O30 85.9(4) . . y
O31 W9 O33 84.6(4) . . y
O31 W9 O35 90.7(4) . . y
O31 W9 O36 155.8(4) . . y
O35 W9 O33 73.5(4) . . y
O35 W9 O36 87.3(4) . . y
O36 W9 O33 71.7(4) . . y
O37 W9 O30 102.0(4) . . y
O37 W9 O31 103.3(4) . . y
O37 W9 O33 170.5(4) . . y
O37 W9 O35 100.7(4) . . y
O37 W9 O36 100.8(5) . . y
O32 W10 O32 86.2(5) . 4_575 y
O32 W10 O33 83.6(3) . . y
O32 W10 O33 83.6(3) 4_575 . y
O32 W10 O35 156.2(3) 4_575 . y
O32 W10 O35 89.0(4) . . y
O32 W10 O35 89.0(4) 4_575 4_575 y
O32 W10 O35 156.2(3) . 4_575 y
O34 W10 O32 104.1(4) . . y
O34 W10 O32 104.1(4) . 4_575 y
O34 W10 O33 169.4(6) . . y
O34 W10 O35 99.7(4) . 4_575 y
O34 W10 O35 99.7(4) . . y
O35 W10 O33 72.8(3) . . y
O35 W10 O33 72.8(3) 4_575 . y
O35 W10 O35 86.1(5) 4_575 . y
O13 P1 O8 106.8(4) . . y
O13 P1 O8 106.8(5) 4_575 . y
O13 P1 O13 110.6(7) . 4_575 y
O13 P1 O14 112.5(4) . . y
O13 P1 O14 112.5(4) 4_575 . y
O14 P1 O8 107.3(7) . . y
O28 P2 O29 112.4(4) . . y
O28 P2 O29 112.4(4) . 4_575 y
O28 P2 O33 106.5(7) . . y
O29 P2 O29 111.3(7) 4_575 . y
O29 P2 O33 106.9(4) 4_575 . y
O29 P2 O33 106.9(4) . . y
W1 O2 W2 123.6(5) . . ?
W2 O3 W2 123.8(6) 4_575 . ?
W2 O5 W3 151.5(5) . . ?
W4 O6 W2 152.0(6) . . ?
W1 O7 W5 151.5(5) . . ?
W1 O8 W2 90.5(4) . 4_575 ?
W1 O8 W2 90.5(4) . . ?
W2 O8 W2 89.2(4) 4_575 . ?
P1 O8 W1 125.4(7) . . ?
P1 O8 W2 125.2(5) . . ?
P1 O8 W2 125.2(5) . 4_575 ?
W4 O10 W5 122.9(5) . . ?
W5 O12 W5 150.4(6) 4_575 . ?
W5 O13 W4 90.7(3) . . ?
P1 O13 W4 126.7(5) . . ?
P1 O13 W5 129.2(5) . . ?
W3 O14 W3 90.7(4) 4_575 . ?
P1 O14 W3 127.9(4) . . ?
P1 O14 W3 127.9(4) . 4_575 ?
W4 O17 W3 150.4(5) . . ?
W8 O18 W3 163.9(5) . . ?
W7 O19 W4 163.1(5) . . ?
W5 O20 W6 162.3(5) . . ?
W6 O21 W6 151.9(8) . 4_575 ?
W6 O23 W7 122.7(4) . . ?
W7 O25 W8 152.1(5) . . ?
W8 O27 W8 122.4(6) 4_575 . ?
W8 O28 W8 89.9(4) 4_575 . ?
P2 O28 W8 128.4(3) . . ?
P2 O28 W8 128.4(3) . 4_575 ?
W6 O29 W7 90.7(3) 4_575 4_575 ?
P2 O29 W6 128.5(5) . 4_575 ?
P2 O29 W7 128.1(5) . 4_575 ?
W9 O30 W8 151.1(5) . . ?
W9 O31 W7 151.7(5) . . ?
W10 O32 W6 151.3(5) . . ?
W9 O33 W9 92.1(4) . 4_575 ?
W9 O33 W10 90.4(3) 4_575 . ?
W9 O33 W10 90.4(3) . . ?
P2 O33 W9 124.7(4) . . ?
P2 O33 W9 124.7(4) . 4_575 ?
P2 O33 W10 124.3(7) . . ?
W9 O35 W10 123.3(4) . . ?
W9 O36 W9 124.2(7) . 4_575 ?
C5 N3 N4 126.1(16) . . ?
C8 N4 N3 114.5(15) . . ?
N3 C5 C6 119.6(16) . . ?
C7 C6 C5 117.7(16) . . ?
C6 C7 C8 116.9(15) . . ?
N4 C8 C7 125.0(17) . . ?
C9 N1 N2 118.1(14) . . ?
C12 N2 N1 124.9(13) . . ?
N1 C9 C10 122.3(14) . . ?
C11 C10 C9 117.7(15) . . ?
C10 C11 C12 116.8(15) . . ?
N2 C12 C11 120.2(14) . . ?
N7 C4 N7 126(2) . 4_575 ?
N7 C4 C7A 126.3 . 4_575 ?
C7A C4 N7 0.0 4_575 4_575 ?
N8 C3 N8 122(2) 4_575 . ?
C8A C3 N8 122.0 4_575 . ?
C8A C3 N8 0.0 4_575 4_575 ?
C1 N5 N6 136(2) . . ?
C2 N6 N5 101(2) . . ?
C4 N7 N8 119(2) . . ?
N7 N8 C3 117.0(19) . . ?
N5 C1 N5 100(2) 4_575 . ?
C5A C1 N5 99.9 4_575 . ?
C5A C1 N5 0.0 4_575 4_575 ?
N6 C2 N6 142.9(19) . 4_575 ?
N6 C2 C6A 142.9 . 4_575 ?
C6A C2 N6 0.0 4_575 4_575 ?
W3 O15 W3 122.4(6) 4_575 . ?
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 1.724(15) . y
W1 O2 1.916(10) 4_575 y
W1 O2 1.916(9) . y
W1 O7 1.911(9) 4_575 y
W1 O7 1.911(9) . y
W1 O8 2.369(14) . y
W2 O2 1.922(10) . y
W2 O3 1.907(5) . y
W2 O4 1.714(9) . y
W2 O5 1.897(9) . y
W2 O6 1.908(9) . y
W2 O8 2.396(8) . y
W3 O5 1.929(9) . y
W3 O14 2.355(8) . y
W3 O16 1.708(9) . y
W3 O17 1.901(9) . y
W3 O18 1.898(9) . y
W3 O15 1.912(6) . y
W4 O6 1.900(9) . y
W4 O9 1.684(9) . y
W4 O10 1.895(10) . y
W4 O13 2.375(9) . y
W4 O17 1.895(9) . y
W4 O19 1.929(8) . y
W5 O7 1.919(8) . y
W5 O10 1.923(9) . y
W5 O11 1.693(10) . y
W5 O12 1.900(3) . y
W5 O13 2.340(9) . y
W5 O20 1.891(8) . y
W6 O20 1.918(9) . y
W6 O21 1.892(3) . y
W6 O22 1.706(9) . y
W6 O23 1.909(9) . y
W6 O29 2.353(9) 4_575 y
W6 O32 1.927(8) . y
W7 O19 1.870(9) . y
W7 O23 1.913(9) . y
W7 O24 1.706(10) . y
W7 O25 1.890(9) . y
W7 O29 2.361(9) 4_575 y
W7 O31 1.950(8) . y
W8 O18 1.888(8) . y
W8 O25 1.910(9) . y
W8 O26 1.708(9) . y
W8 O27 1.909(6) . y
W8 O28 2.367(9) . y
W8 O30 1.930(8) . y
W9 O30 1.903(8) . y
W9 O31 1.876(9) . y
W9 O33 2.366(9) . y
W9 O35 1.920(8) . y
W9 O36 1.928(6) . y
W9 O37 1.728(9) . y
W10 O32 1.891(9) 4_575 y
W10 O32 1.891(9) . y
W10 O33 2.399(11) . y
W10 O34 1.695(13) . y
W10 O35 1.920(9) 4_575 y
W10 O35 1.920(9) . y
P1 O8 1.561(13) . y
P1 O13 1.532(9) . y
P1 O13 1.532(9) 4_575 y
P1 O14 1.537(13) . y
P2 O28 1.526(12) . y
P2 O29 1.530(10) . y
P2 O29 1.530(10) 4_575 y
P2 O33 1.585(12) . y
O3 W2 1.907(5) 4_575 ?
O8 W2 2.396(8) 4_575 ?
O12 W5 1.900(3) 4_575 ?
O14 W3 2.355(8) 4_575 ?
O21 W6 1.892(3) 4_575 ?
O27 W8 1.909(6) 4_575 ?
O28 W8 2.367(9) 4_575 ?
O29 W6 2.353(9) 4_575 ?
O29 W7 2.361(9) 4_575 ?
O33 W9 2.366(9) 4_575 ?
O36 W9 1.928(6) 4_575 ?
N3 N4 1.30(2) . ?
N3 C5 1.28(2) . ?
N4 C8 1.30(2) . ?
C5 C6 1.38(2) . ?
C6 C7 1.34(2) . ?
C7 C8 1.38(2) . ?
N1 N2 1.301(16) . ?
N1 C9 1.29(2) . ?
N2 C12 1.30(2) . ?
C9 C10 1.44(2) . ?
C10 C11 1.34(2) . ?
C11 C12 1.41(2) . ?
C4 N7 1.35(2) . ?
C4 N7 1.35(2) 4_575 ?
C4 C7A 1.35(2) 4_575 ?
C3 N8 1.43(2) 4_575 ?
C3 N8 1.43(2) . ?
C3 C8A 1.43(2) 4_575 ?
N5 N6 1.736(16) . ?
N5 C1 1.50(3) . ?
N6 C2 1.42(3) . ?
N7 N8 1.38(2) . ?
C1 N5 1.50(3) 4_575 ?
C1 C5A 1.50(3) 4_575 ?
C2 N6 1.42(3) 4_575 ?
C2 C6A 1.42(3) 4_575 ?
O15 W3 1.912(6) 4_575 ?
