#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/21/7222141.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_7222141
loop_
_publ_author_name
'Ma, Yuan-Yuan'
'Tan, Hua-Qiao'
'Wang, Yong-Hui'
'Hao, Xiu-Li'
'Feng, Xiao-Jia'
'Zang, Hong-Ying'
'Li, Yang-Guang'
_publ_section_title
;
 Polyoxometalate-based metal--organic coordination networks for
 heterogeneous catalytic desulfurization
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7938
_journal_paper_doi               10.1039/C5CE01533B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C30 H37 Co N15 O43 P W12'
_chemical_formula_weight         3591.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-02 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.245(8)
_cell_length_b                   15.242(3)
_cell_length_c                   23.514(5)
_cell_measurement_reflns_used    43048
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.99
_cell_volume                     12667(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX 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  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46907
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    22.086
_exptl_absorpt_correction_T_max  0.0902
_exptl_absorpt_correction_T_min  0.0805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12768
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.882
_refine_diff_density_min         -1.811
_refine_diff_density_rms         0.300
_refine_ls_extinction_coef       0.000021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         10932
_refine_ls_number_restraints     267
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0459
_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)+(0.0400P)²+60.2888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                7839
_reflns_number_total             10932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01533b2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7222140--7222142.cif.
;
_cod_original_cell_volume        12666(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7222141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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 0.197203(19) 0.89370(4) 0.10813(3) 0.02634(16) Uani 1 1 d .
W2 W 0.181940(18) 0.80691(4) 0.34997(3) 0.02288(15) Uani 1 1 d .
W3 W 0.236550(17) 0.88780(4) 0.28196(3) 0.02405(15) Uani 1 1 d .
W4 W 0.161986(18) 1.04765(4) 0.19194(3) 0.02379(15) Uani 1 1 d .
W5 W 0.17336(2) 0.67674(4) 0.09602(3) 0.02736(16) Uani 1 1 d .
W6 W 0.071269(19) 0.98169(5) 0.10110(3) 0.02910(17) Uani 1 1 d .
W7 W 0.215394(18) 0.66951(4) 0.27001(3) 0.02410(15) Uani 1 1 d .
W8 W 0.107679(18) 0.97135(4) 0.26180(3) 0.02460(15) Uani 1 1 d .
W9 W 0.083531(19) 0.73583(4) 0.25355(3) 0.02748(16) Uani 1 1 d .
W10 W 0.11645(2) 0.59604(4) 0.17622(3) 0.02741(16) Uani 1 1 d .
W11 W 0.048432(19) 0.74481(5) 0.09263(3) 0.03148(17) Uani 1 1 d .
W12 W 0.10620(2) 0.82979(5) 0.01552(3) 0.03147(17) Uani 1 1 d .
P1 P 0.14189(12) 0.8197(3) 0.1833(2) 0.0248(9) Uani 1 1 d .
O1 O 0.2796(3) 0.9350(7) 0.3157(6) 0.038(3) Uani 1 1 d .
O2 O 0.2037(3) 0.7739(8) 0.0917(5) 0.035(3) Uani 1 1 d .
O3 O 0.0809(4) 0.8394(8) -0.0634(6) 0.047(3) Uani 1 1 d .
O4 O 0.1900(3) 0.5926(7) 0.0681(5) 0.037(3) Uani 1 1 d .
O5 O 0.1142(4) 0.4841(7) 0.1728(6) 0.039(3) Uani 1 1 d .
O6 O 0.2250(3) 0.8728(7) 0.3519(5) 0.027(2) Uani 1 1 d .
O7 O 0.1334(4) 0.7221(8) 0.0227(5) 0.039(3) Uani 1 1 d .
O8 O 0.2271(3) 0.9437(7) 0.0846(6) 0.034(3) Uani 1 1 d .
O9 O 0.0028(4) 0.7252(9) 0.0398(6) 0.051(4) Uani 1 1 d .
O10 O 0.1117(3) 0.7529(7) 0.1788(5) 0.030(3) Uani 1 1 d .
O11 O 0.1754(3) 0.9904(6) 0.1335(5) 0.024(2) Uani 1 1 d .
O12 O 0.0838(3) 0.8588(7) 0.2536(5) 0.028(3) Uani 1 1 d .
O13 O 0.1931(4) 0.8040(8) 0.4279(5) 0.041(3) Uani 1 1 d .
O14 O 0.1515(3) 0.8921(7) 0.0297(6) 0.036(3) Uani 1 1 d .
O15 O 0.0349(3) 1.0433(8) 0.0514(6) 0.043(3) Uani 1 1 d .
O16 O 0.0903(3) 0.9267(7) 0.0469(5) 0.032(3) Uani 1 1 d .
O17 O 0.1277(3) 0.9122(6) 0.1832(5) 0.021(2) Uani 1 1 d .
O18 O 0.0615(4) 0.7084(7) 0.3000(6) 0.038(3) Uani 1 1 d .
O19 O 0.0689(3) 0.6287(7) 0.1104(6) 0.033(3) Uani 1 1 d .
O20 O 0.1802(3) 1.1503(7) 0.1989(6) 0.033(3) Uani 1 1 d .
O21 O 0.0933(3) 1.0284(6) 0.3090(5) 0.027(3) Uani 1 1 d .
O22 O 0.2500(3) 0.7653(7) 0.2892(5) 0.025(2) Uani 1 1 d .
O23 O 0.0489(3) 0.8693(7) 0.0998(5) 0.033(3) Uani 1 1 d .
O24 O 0.1403(3) 1.0564(6) 0.2497(5) 0.025(2) Uani 1 1 d .
O25 O 0.2071(3) 0.6725(7) 0.1848(5) 0.031(3) Uani 1 1 d .
O26 O 0.1509(3) 0.8094(6) 0.1265(5) 0.021(2) Uani 1 1 d .
O27 O 0.1527(3) 0.9105(6) 0.3204(5) 0.024(2) Uani 1 1 d .
O28 O 0.2443(3) 0.5825(7) 0.3007(5) 0.029(3) Uani 1 1 d U
O29 O 0.0743(3) 0.7645(7) 0.0409(5) 0.033(3) Uani 1 1 d .
O30 O 0.1119(3) 1.0644(7) 0.1260(5) 0.025(2) Uani 1 1 d .
O31 O 0.1780(3) 0.8031(6) 0.2446(4) 0.020(2) Uani 1 1 d .
O32 O 0.1359(3) 0.7447(6) 0.3145(5) 0.024(2) Uani 1 1 d .
O33 O 0.2033(3) 0.9831(6) 0.2557(5) 0.024(2) Uani 1 1 d .
O34 O 0.1664(3) 0.6161(6) 0.2399(5) 0.021(2) Uani 1 1 d .
O35 O 0.0445(3) 0.7351(8) 0.1707(5) 0.033(3) Uani 1 1 d .
O36 O 0.0702(3) 1.0034(7) 0.1800(5) 0.028(3) Uani 1 1 d .
O37 O 0.0966(3) 0.6211(6) 0.2345(5) 0.026(2) Uani 1 1 d .
O38 O 0.2269(3) 0.8759(6) 0.1961(5) 0.024(2) Uani 1 1 d .
O39 O 0.1385(3) 0.6216(6) 0.1181(5) 0.026(2) Uani 1 1 d .
O40 O 0.2079(3) 0.7042(6) 0.3427(4) 0.023(2) Uani 1 1 d .
Co1 Co 0.11930(6) 0.31885(15) 0.03521(11) 0.0334(5) Uani 1 1 d .
O1W O 0.1696(4) 0.2459(8) 0.0896(6) 0.046(3) Uani 1 1 d .
H1WA H 0.1696 0.2187 0.1212 0.046 Uiso 1 1 d R
H1WB H 0.1843 0.2186 0.0778 0.046 Uiso 1 1 d RD
O2W O 0.1460(3) 0.4235(8) 0.0955(6) 0.047(3) Uani 1 1 d .
H2AW H 0.1575 0.4665 0.0888 0.047 Uiso 1 1 d R
H2BW H 0.1402 0.4382 0.1252 0.047 Uiso 1 1 d R
N1 N 0.1519(3) 0.3629(7) -0.0151(5) 0.037(3) Uani 1 1 d GDU
C1 C 0.1381(2) 0.3990(8) -0.0746(5) 0.050(5) Uani 1 1 d GDU
H1 H 0.1129 0.3993 -0.1044 0.050 Uiso 1 1 calc R
N2 N 0.1681(3) 0.4348(7) -0.0821(4) 0.039(3) Uani 1 1 d GDU
N3 N 0.2005(2) 0.4208(7) -0.0273(5) 0.040(3) Uani 1 1 d GDU
C2 C 0.1904(3) 0.3764(7) 0.0142(4) 0.039(4) Uani 1 1 d GDU
H2 H 0.2068 0.3586 0.0548 0.039 Uiso 1 1 calc R
C3 C 0.1675(6) 0.4744(12) -0.1366(8) 0.046(5) Uani 1 1 d .
H3A H 0.1419 0.4708 -0.1700 0.046 Uiso 1 1 calc R
H3B H 0.1837 0.4407 -0.1501 0.046 Uiso 1 1 calc R
C4 C 0.1798(4) 0.5677(6) -0.1296(5) 0.034(4) Uani 1 1 d GDU
C5 C 0.1882(4) 0.6001(7) -0.1773(5) 0.040(4) Uani 1 1 d GDU
H5 H 0.1856 0.5641 -0.2109 0.040 Uiso 1 1 calc R
C6 C 0.2005(4) 0.6861(7) -0.1748(5) 0.043(4) Uani 1 1 d GDU
H6 H 0.2061 0.7078 -0.2067 0.043 Uiso 1 1 calc R
C7 C 0.2044(3) 0.7399(6) -0.1246(6) 0.037(4) Uani 1 1 d GDU
C8 C 0.1959(4) 0.7075(7) -0.0769(5) 0.044(4) Uani 1 1 d GDU
H8 H 0.1985 0.7435 -0.0433 0.044 Uiso 1 1 calc R
C9 C 0.1836(4) 0.6215(7) -0.0794(5) 0.046(5) Uani 1 1 d GDU
H9 H 0.1780 0.5998 -0.0475 0.046 Uiso 1 1 calc R
C10 C 0.2195(7) 0.8326(11) -0.1237(12) 0.059(6) Uani 1 1 d .
H10A H 0.2469 0.8317 -0.1016 0.059 Uiso 1 1 calc R
H10B H 0.2126 0.8515 -0.1667 0.059 Uiso 1 1 calc R
N4 N 0.2055(3) 0.8925(7) -0.0944(6) 0.049(4) Uani 1 1 d GDU
C11 C 0.2245(3) 0.9585(8) -0.0524(6) 0.062(5) Uani 1 1 d GDU
H11 H 0.2502 0.9705 -0.0362 0.062 Uiso 1 1 calc R
N5 N 0.1985(5) 1.0036(7) -0.0387(6) 0.077(6) Uani 1 1 d GDU
H5A H 0.2033 1.0478 -0.0136 0.077 Uiso 1 1 calc RD
C12 C 0.1636(4) 0.9655(8) -0.0722(7) 0.066(5) Uani 1 1 d GDU
H12 H 0.1411 0.9831 -0.0716 0.066 Uiso 1 1 calc R
N6 N 0.1679(3) 0.8969(7) -0.1066(6) 0.046(4) Uani 1 1 d GDU
N7 N 0.0973(3) 0.2103(6) -0.0235(5) 0.037(3) Uani 1 1 d GDU
C13 C 0.0631(3) 0.1680(7) -0.0424(5) 0.035(4) Uani 1 1 d GDU
H13 H 0.0439 0.1833 -0.0311 0.035 Uiso 1 1 calc R
N8 N 0.0624(3) 0.0989(6) -0.0807(5) 0.039(4) Uani 1 1 d GDU
N9 N 0.0961(3) 0.0986(8) -0.0856(6) 0.055(5) Uani 1 1 d GDU
C14 C 0.1177(3) 0.1674(8) -0.0503(6) 0.057(6) Uani 1 1 d GDU
H14 H 0.1418 0.1823 -0.0453 0.057 Uiso 1 1 calc R
C15 C 0.0328(5) 0.0385(11) -0.1126(10) 0.045(5) Uani 1 1 d .
H15A H 0.0131 0.0483 -0.0988 0.045 Uiso 1 1 calc R
H15B H 0.0425 -0.0202 -0.0995 0.045 Uiso 1 1 calc R
C16 C 0.0150(5) 0.0418(9) -0.1834(7) 0.036(4) Uani 1 1 d D
C17 C 0.0075(6) -0.0361(10) -0.2176(8) 0.057(7) Uani 1 1 d D
H17 H 0.0127 -0.0893 -0.1962 0.057 Uiso 1 1 calc R
C18 C 0.0073(5) 0.1185(9) -0.2190(8) 0.040(5) Uani 1 1 d D
H18 H 0.0127 0.1721 -0.1980 0.040 Uiso 1 1 calc R
N13 N 0.0731(4) 0.3982(10) -0.0204(7) 0.069(5) Uani 1 1 d GDU
C22 C 0.0502(4) 0.3925(9) -0.0841(7) 0.061(5) Uani 1 1 d GDU
H22 H 0.0490 0.3454 -0.1101 0.061 Uiso 1 1 calc R
N14 N 0.0294(5) 0.4685(12) -0.1027(7) 0.096(5) Uani 1 1 d GDU
C24 C 0.0394(6) 0.5212(10) -0.0504(10) 0.123(8) Uani 1 1 d GDU
H24 H 0.0296 0.5765 -0.0496 0.123 Uiso 1 1 calc R
N15 N 0.0664(6) 0.4778(12) 0.0005(7) 0.135(8) Uani 1 1 d GDU
C23 C 0.0105(5) 0.5086(16) -0.1634(9) 0.107(6) Uani 1 1 d DU
H23A H -0.0081(7) 0.538(3) -0.164(2) 0.107 Uiso 1 1 d D
H23B H 0.0033(13) 0.469(2) -0.1912(9) 0.107 Uiso 1 1 d D
C25 C 0.0357(6) 0.5674(14) -0.1757(11) 0.108(5) Uani 1 1 d GDU
C26 C 0.0482(6) 0.5374(12) -0.2186(11) 0.123(8) Uani 1 1 d GDU
H26 H 0.0437 0.4801 -0.2324 0.123 Uiso 1 1 d GD
C27 C 0.0673(7) 0.5928(18) -0.2407(10) 0.131(8) Uani 1 1 d GDU
H27 H 0.0757 0.5725 -0.2697 0.131 Uiso 1 1 calc R
C28 C 0.0740(7) 0.6782(16) -0.2201(12) 0.129(8) Uani 1 1 d GDU
C29 C 0.0616(7) 0.7083(12) -0.1772(12) 0.142(9) Uani 1 1 d GDU
H29 H 0.0661 0.7661 -0.1632 0.142 Uiso 1 1 calc R
C30 C 0.0424(7) 0.6528(16) -0.1551(10) 0.113(7) Uani 1 1 d GDU
H30 H 0.0340 0.6732 -0.1261 0.113 Uiso 1 1 calc R
C21 C 0.0935(9) 0.745(2) -0.2452(15) 0.101(10) Uani 1 1 d U
H21A H 0.0838 0.8027 -0.2432 0.101 Uiso 1 1 calc R
H21B H 0.1203 0.7450 -0.2169 0.101 Uiso 1 1 calc R
C20 C 0.1147(3) 0.7214(10) -0.3357(7) 0.069(5) Uani 1 1 d GDU
H20 H 0.1409 0.7229 -0.3135 0.069 Uiso 1 1 calc R
N11 N 0.0892(5) 0.7306(10) -0.3102(7) 0.076(5) Uani 1 1 d GDU
N12 N 0.0532(4) 0.7245(13) -0.3587(9) 0.105(6) Uani 1 1 d GDU
C19 C 0.0565(4) 0.7116(13) -0.4141(7) 0.107(7) Uani 1 1 d GDU
H19 H 0.0366 0.7052 -0.4541 0.107 Uiso 1 1 calc R
N10 N 0.0945(5) 0.7096(10) -0.3999(7) 0.068(5) Uani 1 1 d GDU
O3W O 0.2163(4) 1.1344(10) 0.0555(7) 0.069(5) Uani 1 1 d D
H3WA H 0.2220(13) 1.1730(13) 0.0369(18) 0.069 Uiso 1 1 d D
H3WB H 0.2306(11) 1.127(4) 0.0928(10) 0.069 Uiso 1 1 d 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'
W W -0.8490 6.8722 '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'
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 O38 103.7(5) . .
O8 W1 O2 101.1(5) . .
O38 W1 O2 90.6(4) . .
O8 W1 O11 102.8(5) . .
O38 W1 O11 85.2(4) . .
O2 W1 O11 156.0(4) . .
O8 W1 O14 100.5(5) . .
O38 W1 O14 155.7(5) . .
O2 W1 O14 86.9(5) . .
O11 W1 O14 87.3(5) . .
O8 W1 O26 171.0(5) . .
O38 W1 O26 83.3(4) . .
O2 W1 O26 72.8(4) . .
O11 W1 O26 83.3(4) . .
O14 W1 O26 72.9(4) . .
O13 W2 O32 102.3(5) . .
O13 W2 O27 104.4(5) . .
O32 W2 O27 86.8(4) . .
O13 W2 O40 100.3(5) . .
O32 W2 O40 89.7(4) . .
O27 W2 O40 155.2(4) . .
O13 W2 O6 100.2(5) . .
O32 W2 O6 157.6(4) . .
O27 W2 O6 87.7(5) . .
O40 W2 O6 86.2(4) . .
O13 W2 O31 169.5(5) . .
O32 W2 O31 85.0(4) . .
O27 W2 O31 83.4(4) . .
O40 W2 O31 71.9(4) . .
O6 W2 O31 72.8(4) . .
O1 W3 O33 103.7(5) . .
O1 W3 O38 103.8(5) . .
O33 W3 O38 86.3(4) . .
O1 W3 O6 102.2(5) . .
O33 W3 O6 89.0(5) . .
O38 W3 O6 154.0(4) . .
O1 W3 O22 101.1(5) . .
O33 W3 O22 155.0(4) . .
O38 W3 O22 85.6(4) . .
O6 W3 O22 88.0(4) . .
O1 W3 O31 171.8(5) . .
O33 W3 O31 83.0(4) . .
O38 W3 O31 81.2(4) . .
O6 W3 O31 72.9(4) . .
O22 W3 O31 72.4(4) . .
O20 W4 O11 104.9(5) . .
O20 W4 O24 99.6(5) . .
O11 W4 O24 155.5(4) . .
O20 W4 O30 101.3(5) . .
O11 W4 O30 89.2(4) . .
O24 W4 O30 87.1(4) . .
O20 W4 O33 102.6(5) . .
O11 W4 O33 85.7(4) . .
O24 W4 O33 88.0(4) . .
O30 W4 O33 156.1(4) . .
O20 W4 O17 171.1(4) . .
O11 W4 O17 82.2(4) . .
O24 W4 O17 73.5(4) . .
O30 W4 O17 73.1(4) . .
O33 W4 O17 83.0(4) . .
O4 W5 O39 102.7(5) . .
O4 W5 O7 103.4(5) . .
O39 W5 O7 90.0(5) . .
O4 W5 O25 101.3(5) . .
O39 W5 O25 85.6(5) . .
O7 W5 O25 155.4(5) . .
O4 W5 O2 102.1(5) . .
O39 W5 O2 155.0(5) . .
O7 W5 O2 87.5(5) . .
O25 W5 O2 86.2(5) . .
O4 W5 O26 172.6(5) . .
O39 W5 O26 83.6(4) . .
O7 W5 O26 72.6(4) . .
O25 W5 O26 82.8(4) . .
O2 W5 O26 71.9(4) . .
O15 W6 O36 102.0(5) . .
O15 W6 O30 100.8(5) . .
O36 W6 O30 87.5(5) . .
O15 W6 O23 104.0(6) . .
O36 W6 O23 88.0(5) . .
O30 W6 O23 155.1(5) . .
O15 W6 O16 103.9(6) . .
O36 W6 O16 154.1(5) . .
O30 W6 O16 88.7(4) . .
O23 W6 O16 84.8(5) . .
O15 W6 O17 171.3(5) . .
O36 W6 O17 72.7(4) . .
O30 W6 O17 72.3(4) . .
O23 W6 O17 83.0(4) . .
O16 W6 O17 81.7(4) . .
O28 W7 O25 104.3(5) . .
O28 W7 O22 102.9(5) . .
O25 W7 O22 90.6(5) . .
O28 W7 O34 101.7(5) . .
O25 W7 O34 86.3(4) . .
O22 W7 O34 155.2(4) . .
O28 W7 O40 99.7(5) . .
O25 W7 O40 155.8(4) . .
O22 W7 O40 87.0(4) . .
O34 W7 O40 85.9(4) . .
O28 W7 O31 170.1(4) . .
O25 W7 O31 84.9(4) . .
O22 W7 O31 73.1(4) . .
O34 W7 O31 82.1(4) . .
O40 W7 O31 71.3(4) . .
O21 W8 O36 101.5(5) . .
O21 W8 O12 103.8(5) . .
O36 W8 O12 89.9(5) . .
O21 W8 O24 100.6(5) . .
O36 W8 O24 87.1(4) . .
O12 W8 O24 155.6(4) . .
O21 W8 O27 103.9(5) . .
O36 W8 O27 154.5(4) . .
O12 W8 O27 84.1(4) . .
O24 W8 O27 88.2(4) . .
O21 W8 O17 170.1(4) . .
O36 W8 O17 72.3(4) . .
O12 W8 O17 84.2(4) . .
O24 W8 O17 71.8(4) . .
O27 W8 O17 82.5(4) . .
O18 W9 O12 104.4(5) . .
O18 W9 O35 104.4(5) . .
O12 W9 O35 90.5(5) . .
O18 W9 O37 100.7(5) . .
O12 W9 O37 154.7(4) . .
O35 W9 O37 86.2(5) . .
O18 W9 O32 102.3(5) . .
O12 W9 O32 85.7(4) . .
O35 W9 O32 153.1(5) . .
O37 W9 O32 86.1(4) . .
O18 W9 O10 171.1(5) . .
O12 W9 O10 83.7(4) . .
O35 W9 O10 71.2(4) . .
O37 W9 O10 71.5(4) . .
O32 W9 O10 81.9(4) . .
O5 W10 O37 102.0(5) . .
O5 W10 O19 102.2(5) . .
O37 W10 O19 88.3(5) . .
O5 W10 O34 102.2(5) . .
O37 W10 O34 90.3(4) . .
O19 W10 O34 155.3(4) . .
O5 W10 O39 101.3(5) . .
O37 W10 O39 156.7(4) . .
O19 W10 O39 87.4(5) . .
O34 W10 O39 84.2(4) . .
O5 W10 O10 173.1(5) . .
O37 W10 O10 73.7(4) . .
O19 W10 O10 72.6(4) . .
O34 W10 O10 83.3(4) . .
O39 W10 O10 83.2(4) . .
O9 W11 O23 101.9(6) . .
O9 W11 O19 101.9(6) . .
O23 W11 O19 156.2(5) . .
O9 W11 O35 100.9(6) . .
O23 W11 O35 89.6(5) . .
O19 W11 O35 85.4(5) . .
O9 W11 O29 104.1(6) . .
O23 W11 O29 85.1(5) . .
O19 W11 O29 89.7(5) . .
O35 W11 O29 155.0(5) . .
O9 W11 O10 170.1(5) . .
O23 W11 O10 84.7(4) . .
O19 W11 O10 71.6(4) . .
O35 W11 O10 71.5(4) . .
O29 W11 O10 83.7(4) . .
O3 W12 O16 103.1(5) . .
O3 W12 O29 103.9(6) . .
O16 W12 O29 84.9(5) . .
O3 W12 O14 101.9(6) . .
O16 W12 O14 89.0(5) . .
O29 W12 O14 154.3(5) . .
O3 W12 O7 102.1(5) . .
O16 W12 O7 154.7(5) . .
O29 W12 O7 86.6(5) . .
O14 W12 O7 88.3(5) . .
O3 W12 O26 171.3(5) . .
O16 W12 O26 83.6(4) . .
O29 W12 O26 82.1(4) . .
O14 W12 O26 72.3(4) . .
O7 W12 O26 71.6(4) . .
O17 P1 O10 110.3(6) . .
O17 P1 O26 108.5(6) . .
O10 P1 O26 109.7(6) . .
O17 P1 O31 110.0(6) . .
O10 P1 O31 108.9(6) . .
O26 P1 O31 109.4(6) . .
W1 O2 W5 125.7(6) . .
W3 O6 W2 125.0(5) . .
W5 O7 W12 127.0(6) . .
P1 O10 W10 126.7(6) . .
P1 O10 W11 124.8(6) . .
W10 O10 W11 89.4(4) . .
P1 O10 W9 126.5(6) . .
W10 O10 W9 88.7(4) . .
W11 O10 W9 88.7(3) . .
W4 O11 W1 152.0(6) . .
W9 O12 W8 153.5(6) . .
W12 O14 W1 125.3(6) . .
W12 O16 W6 153.3(6) . .
P1 O17 W4 127.1(5) . .
P1 O17 W6 127.4(6) . .
W4 O17 W6 88.7(3) . .
P1 O17 W8 125.0(6) . .
W4 O17 W8 88.3(3) . .
W6 O17 W8 87.6(3) . .
W10 O19 W11 126.2(6) . .
W7 O22 W3 125.5(5) . .
W11 O23 W6 151.3(6) . .
W4 O24 W8 126.3(5) . .
W7 O25 W5 150.8(6) . .
P1 O26 W1 125.4(6) . .
P1 O26 W5 126.3(5) . .
W1 O26 W5 89.6(3) . .
P1 O26 W12 125.8(6) . .
W1 O26 W12 89.3(3) . .
W5 O26 W12 88.6(3) . .
W2 O27 W8 151.3(6) . .
W12 O29 W11 152.9(6) . .
W6 O30 W4 125.8(5) . .
P1 O31 W2 125.4(6) . .
P1 O31 W7 125.4(5) . .
W2 O31 W7 90.3(3) . .
P1 O31 W3 126.0(5) . .
W2 O31 W3 89.3(3) . .
W7 O31 W3 88.9(3) . .
W2 O32 W9 150.4(6) . .
W3 O33 W4 151.8(6) . .
W10 O34 W7 152.0(6) . .
W9 O35 W11 128.6(6) . .
W6 O36 W8 127.2(6) . .
W10 O37 W9 126.0(5) . .
W3 O38 W1 152.8(6) . .
W5 O39 W10 152.9(6) . .
W2 O40 W7 126.5(5) . .
N7 Co1 O2W 175.0(5) . .
N7 Co1 N13 92.8(5) . .
O2W Co1 N13 91.4(6) . .
N7 Co1 O1W 89.5(5) . .
O2W Co1 O1W 86.1(5) . .
N13 Co1 O1W 174.7(6) . .
N7 Co1 N10 97(3) . 6_566
O2W Co1 N10 85(3) . 6_566
N13 Co1 N10 91(4) . 6_566
O1W Co1 N10 93(4) . 6_566
N7 Co1 N1 93.2(4) . .
O2W Co1 N1 83.9(5) . .
N13 Co1 N1 92.1(6) . .
O1W Co1 N1 83.0(5) . .
N10 Co1 N1 169(3) 6_566 .
Co1 O1W H1WA 115.2 . .
Co1 O1W H1WB 129.8 . .
H1WA O1W H1WB 107.7 . .
Co1 O2W H2AW 127.8 . .
Co1 O2W H2BW 121.6 . .
H2AW O2W H2BW 107.7 . .
C2 N1 C1 108.0 . .
C2 N1 Co1 123.2(6) . .
C1 N1 Co1 127.4(6) . .
N2 C1 N1 108.0 . .
N2 C1 H1 126.0 . .
N1 C1 H1 126.0 . .
C1 N2 N3 108.0 . .
C1 N2 C3 127.6(12) . .
N3 N2 C3 124.3(12) . .
N2 N3 C2 108.0 . .
N1 C2 N3 108.0 . .
N1 C2 H2 126.0 . .
N3 C2 H2 126.0 . .
N2 C3 C4 115.7(14) . .
N2 C3 H3A 108.4 . .
C4 C3 H3A 108.4 . .
N2 C3 H3B 108.4 . .
C4 C3 H3B 108.4 . .
H3A C3 H3B 107.4 . .
C5 C4 C9 120.0 . .
C5 C4 C3 115.4(10) . .
C9 C4 C3 124.6(10) . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C8 120.0 . .
C6 C7 C10 117.0(11) . .
C8 C7 C10 122.9(11) . .
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C4 120.0 . .
C8 C9 H9 120.0 . .
C4 C9 H9 120.0 . .
N4 C10 C7 112.2(15) . .
N4 C10 H10A 109.2 . .
C7 C10 H10A 109.2 . .
N4 C10 H10B 109.2 . .
C7 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
N6 N4 C11 108.0 . .
N6 N4 C10 123.1(14) . .
C11 N4 C10 128.9(13) . .
N5 C11 N4 108.0 . .
N5 C11 H11 126.0 . .
N4 C11 H11 126.0 . .
C11 N5 C12 108.0 . .
C11 N5 H5A 126.0 . .
C12 N5 H5A 126.0 . .
N5 C12 N6 108.0 . .
N5 C12 H12 126.0 . .
N6 C12 H12 126.0 . .
N4 N6 C12 108.0 . .
C13 N7 C14 108.0 . .
C13 N7 Co1 130.4(6) . .
C14 N7 Co1 121.6(6) . .
N8 C13 N7 108.0 . .
N8 C13 H13 126.0 . .
N7 C13 H13 126.0 . .
C13 N8 N9 108.0 . .
C13 N8 C15 128.5(11) . .
N9 N8 C15 123.4(11) . .
C14 N9 N8 108.0 . .
N9 C14 N7 108.0 . .
N9 C14 H14 126.0 . .
N7 C14 H14 126.0 . .
N8 C15 C16 116.4(15) . .
N8 C15 H15A 108.2 . .
C16 C15 H15A 108.2 . .
N8 C15 H15B 108.2 . .
C16 C15 H15B 108.2 . .
H15A C15 H15B 107.3 . .
C18 C16 C17 115.7(15) . .
C18 C16 C15 124.7(14) . .
C17 C16 C15 119.5(14) . .
C17 C17 C16 121.4(10) 2_554 .
C17 C17 H17 119.3 2_554 .
C16 C17 H17 119.3 . .
C18 C18 C16 122.9(10) 2_554 .
C18 C18 H18 118.6 2_554 .
C16 C18 H18 118.6 . .
C22 N13 N15 108.0 . .
C22 N13 Co1 128.4(10) . .
N15 N13 Co1 122.3(10) . .
N13 C22 N14 108.0 . .
N13 C22 H22 126.0 . .
N14 C22 H22 126.0 . .
C24 N14 C22 108.0 . .
C24 N14 C23 117.7(18) . .
C22 N14 C23 131.0(19) . .
N14 C24 N15 108.0 . .
N14 C24 H24 126.0 . .
N15 C24 H24 126.0 . .
C24 N15 N13 108.0 . .
N14 C23 C25 111.1(16) . .
N14 C23 H23A 108.7(12) . .
C25 C23 H23A 108.6(12) . .
N14 C23 H23B 108.4(12) . .
C25 C23 H23B 108.5(12) . .
H23A C23 H23B 111.5(15) . .
C30 C25 C26 120.0 . .
C30 C25 C23 124(2) . .
C26 C25 C23 115(2) . .
C27 C26 C25 120.0 . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 120.0 . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 C21 117(2) . .
C27 C28 C21 123(2) . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C25 C30 C29 120.0 . .
C25 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
N11 C21 C28 117(2) . .
N11 C21 H21A 108.1 . .
C28 C21 H21A 108.1 . .
N11 C21 H21B 108.1 . .
C28 C21 H21B 108.1 . .
H21A C21 H21B 107.3 . .
N10 C20 N11 108.0 . .
N10 C20 H20 126.0 . .
N11 C20 H20 126.0 . .
N12 N11 C20 108.0 . .
N12 N11 C21 118.7(18) . .
C20 N11 C21 133.3(18) . .
N11 N12 C19 108.0 . .
N10 C19 N12 108.0 . .
N10 C19 H19 126.0 . .
N12 C19 H19 126.0 . .
C20 N10 C19 108.0 . .
C20 N10 Co1 125.0(10) . 6_565
C19 N10 Co1 126.8(10) . 6_565
H3WA O3W H3WB 117(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O8 1.682(11) .
W1 O38 1.900(10) .
W1 O2 1.907(12) .
W1 O11 1.924(10) .
W1 O14 1.936(12) .
W1 O26 2.412(10) .
W2 O13 1.689(11) .
W2 O32 1.885(10) .
W2 O27 1.897(10) .
W2 O40 1.914(10) .
W2 O6 1.949(10) .
W2 O31 2.414(9) .
W3 O1 1.683(11) .
W3 O33 1.870(10) .
W3 O38 1.895(10) .
W3 O6 1.900(10) .
W3 O22 1.928(10) .
W3 O31 2.443(9) .
W4 O20 1.698(11) .
W4 O11 1.886(10) .
W4 O24 1.895(10) .
W4 O30 1.918(10) .
W4 O33 1.931(10) .
W4 O17 2.423(9) .
W5 O4 1.694(11) .
W5 O39 1.861(10) .
W5 O7 1.885(12) .
W5 O25 1.927(12) .
W5 O2 1.931(11) .
W5 O26 2.434(10) .
W6 O15 1.683(11) .
W6 O36 1.902(11) .
W6 O30 1.914(10) .
W6 O23 1.920(11) .
W6 O16 1.927(11) .
W6 O17 2.458(10) .
W7 O28 1.689(10) .
W7 O25 1.885(12) .
W7 O22 1.909(10) .
W7 O34 1.917(10) .
W7 O40 1.931(10) .
W7 O31 2.428(10) .
W8 O21 1.689(10) .
W8 O36 1.909(10) .
W8 O12 1.924(11) .
W8 O24 1.929(10) .
W8 O27 1.940(10) .
W8 O17 2.472(10) .
W9 O18 1.715(11) .
W9 O12 1.874(11) .
W9 O35 1.883(11) .
W9 O37 1.929(10) .
W9 O32 1.931(11) .
W9 O10 2.463(11) .
W10 O5 1.709(11) .
W10 O37 1.887(10) .
W10 O19 1.900(11) .
W10 O34 1.904(10) .
W10 O39 1.949(10) .
W10 O10 2.401(11) .
W11 O9 1.703(12) .
W11 O23 1.904(11) .
W11 O19 1.913(10) .
W11 O35 1.914(11) .
W11 O29 1.918(12) .
W11 O10 2.432(11) .
W12 O3 1.687(12) .
W12 O16 1.875(11) .
W12 O29 1.886(11) .
W12 O14 1.911(12) .
W12 O7 1.925(12) .
W12 O26 2.450(10) .
P1 O17 1.514(10) .
P1 O10 1.530(11) .
P1 O26 1.533(10) .
P1 O31 1.540(10) .
Co1 N7 2.086(9) .
Co1 O2W 2.089(12) .
Co1 N13 2.097(12) .
Co1 O1W 2.139(13) .
Co1 N10 2.18(11) 6_566
Co1 N1 2.191(9) .
O1W H1WA 0.8501 .
O1W H1WB 0.8498 .
O2W H2AW 0.8500 .
O2W H2BW 0.8499 .
N1 C2 1.377(4) .
N1 C1 1.377(4) .
C1 N2 1.377(4) .
C1 H1 0.9300 .
N2 N3 1.377(4) .
N2 C3 1.41(2) .
N3 C2 1.377(4) .
C2 H2 0.9300 .
C3 C4 1.49(2) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.390(4) .
C4 C9 1.390(4) .
C5 C6 1.390(4) .
C5 H5 0.9300 .
C6 C7 1.390(4) .
C6 H6 0.9300 .
C7 C8 1.390(4) .
C7 C10 1.53(2) .
C8 C9 1.390(4) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 N4 1.39(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
N4 N6 1.377(4) .
N4 C11 1.378(4) .
C11 N5 1.377(4) .
C11 H11 0.9300 .
N5 C12 1.378(4) .
N5 H5A 0.8600 .
C12 N6 1.378(4) .
C12 H12 0.9300 .
N7 C13 1.378(4) .
N7 C14 1.378(4) .
C13 N8 1.378(4) .
C13 H13 0.9300 .
N8 N9 1.378(4) .
N8 C15 1.414(18) .
N9 C14 1.378(4) .
C14 H14 0.9300 .
C15 C16 1.50(2) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C18 1.392(10) .
C16 C17 1.392(10) .
C17 C17 1.37(4) 2_554
C17 H17 0.9300 .
C18 C18 1.31(3) 2_554
C18 H18 0.9300 .
N13 C22 1.375(4) .
N13 N15 1.375(4) .
C22 N14 1.375(4) .
C22 H22 0.9300 .
N14 C24 1.375(4) .
N14 C23 1.430(9) .
C24 N15 1.375(4) .
C24 H24 0.9300 .
C23 C25 1.455(9) .
C23 H23A 0.847(9) .
C23 H23B 0.849(9) .
C25 C30 1.375(4) .
C25 C26 1.375(4) .
C26 C27 1.375(4) .
C26 H26 0.9219 .
C27 C28 1.375(4) .
C27 H27 0.9300 .
C28 C29 1.375(4) .
C28 C21 1.54(3) .
C29 C30 1.375(4) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C21 N11 1.48(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C20 N10 1.379(4) .
C20 N11 1.379(4) .
C20 H20 0.9300 .
N11 N12 1.379(4) .
N12 C19 1.379(4) .
C19 N10 1.379(4) .
C19 H19 0.9300 .
N10 Co1 2.180(12) 6_565
O3W H3WA 0.821(10) .
O3W H3WB 0.820(11) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O20 0.85 1.98 2.823(17) 168.7 1_545
O2W H2AW O4 0.85 2.47 3.318(18) 178.9 .
O2W H2AW O39 0.85 2.66 3.101(15) 113.8 .
O2W H2BW O5 0.85 1.94 2.769(17) 163.6 .
C2 H2 O6 0.93 2.63 3.443(14) 146.2 4_545
C3 H3A O37 0.97 2.59 3.42(2) 144.3 6_565
C3 H3B O34 0.97 2.53 3.20(2) 126.4 6_565
C3 H3B O40 0.97 2.44 3.29(2) 146.3 6_565
C10 H10A O2 0.97 2.45 3.21(2) 135.0 7_565
C10 H10A O4 0.97 2.53 3.40(3) 150.2 7_565
C11 H11 N3 0.93 2.49 3.28(6) 143.0 7_565
C12 H12 N9 0.93 2.41 3.24(10) 148.5 1_565
C13 H13 O9 0.93 2.24 3.081(16) 149.6 5_565
C14 H14 O13 0.93 2.36 3.243(16) 157.8 6_565
C15 H15B O3 0.97 2.54 3.50(2) 168.1 1_545
C22 H22 O18 0.93 2.51 3.321(18) 146.5 6_565
C20 H20 O20 0.93 2.41 3.046(17) 125.5 6_575
