#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/00/1520088.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_1520088
loop_
_publ_author_name
'Zhao, Liang'
'Duan, Ran'
'Zhuang, Peng-Fei'
'Zheng, Hui'
'Jiao, Cheng-Qi'
'Wang, Jun-Li'
'He, Cheng'
'Liu, Tao'
_publ_section_title
;
 12-Metal 36-membered ring based W(V)-Co(II) layers showing spin-glass
 behavior.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12613
_journal_page_last               12617
_journal_paper_doi               10.1039/c5dt01318f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C150 H116 Co3 N28 O4 W2'
_chemical_formula_weight         2919.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2015-05-09 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.416(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.730(8)
_cell_length_b                   29.011(14)
_cell_length_c                   15.857(8)
_cell_measurement_reflns_used    5258
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.77
_cell_measurement_theta_min      2.37
_cell_volume                     6782(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(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       'phi and omega 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  0.0675
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36528
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.115
_exptl_absorpt_correction_T_max  0.8325
_exptl_absorpt_correction_T_min  0.6199
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2946
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.543
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         11943
_refine_ls_number_restraints     1998
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0474P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                8373
_reflns_number_total             11943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01318f2.cif
_cod_data_source_block           1
_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 1520088--1520089.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               1520088
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.261121(14) 0.623289(6) 0.288281(12) 0.02956(7) Uani 1 1 d . . .
Co1 Co 0.24128(5) 0.74997(2) 0.03176(4) 0.03825(18) Uani 1 1 d . . .
Co2 Co 0.5000 0.5000 0.5000 0.0372(2) Uani 1 2 d S . .
C1 C 0.2425(3) 0.67512(18) 0.1849(3) 0.0376(12) Uani 1 1 d U . .
C2 C 0.1195(4) 0.6421(2) 0.2325(4) 0.0521(15) Uani 1 1 d U . .
C3 C 0.1982(4) 0.59352(18) 0.3767(3) 0.0420(13) Uani 1 1 d U . .
C4 C 0.3579(4) 0.57705(17) 0.3797(3) 0.0381(12) Uani 1 1 d U . .
C5 C 0.3875(4) 0.66088(18) 0.3312(3) 0.0426(13) Uani 1 1 d U . .
C6 C 0.3410(4) 0.59780(18) 0.2112(3) 0.0449(13) Uani 1 1 d U . .
C7 C 0.1959(4) 0.5615(2) 0.2196(4) 0.0523(15) Uani 1 1 d U . .
C8 C 0.2520(4) 0.67752(17) 0.3777(3) 0.0347(12) Uani 1 1 d U . .
C9 C 0.3546(4) 0.78788(19) 0.2183(3) 0.0508(14) Uani 1 1 d U . .
H9A H 0.3608 0.7565 0.2313 0.061 Uiso 1 1 calc R . .
C10 C 0.4000(4) 0.8187(2) 0.2853(4) 0.0561(15) Uani 1 1 d U . .
H10A H 0.4348 0.8079 0.3421 0.067 Uiso 1 1 calc R . .
C11 C 0.3939(4) 0.8658(2) 0.2679(4) 0.0532(14) Uani 1 1 d U A .
C12 C 0.3381(4) 0.8793(2) 0.1831(4) 0.0566(15) Uani 1 1 d U . .
H12A H 0.3304 0.9104 0.1687 0.068 Uiso 1 1 calc R . .
C13 C 0.2937(4) 0.84640(19) 0.1195(4) 0.0501(14) Uani 1 1 d U . .
H13A H 0.2564 0.8564 0.0630 0.060 Uiso 1 1 calc R . .
C14 C 0.4456(5) 0.8989(2) 0.3372(4) 0.0632(16) Uani 1 1 d DU . .
C15 C 0.4871(15) 0.8862(6) 0.4269(10) 0.072(3) Uani 0.403(14) 1 d PDU A 1
H15A H 0.4745 0.8577 0.4467 0.087 Uiso 0.403(14) 1 calc PR A 1
C16 C 0.5475(16) 0.9162(6) 0.4867(11) 0.084(4) Uani 0.403(14) 1 d PDU A 1
H16A H 0.5694 0.9097 0.5480 0.100 Uiso 0.403(14) 1 calc PR A 1
C17 C 0.5750(14) 0.9558(7) 0.4549(12) 0.082(4) Uani 0.403(14) 1 d PDU A 1
H17B H 0.6246 0.9724 0.4917 0.099 Uiso 0.403(14) 1 calc PR A 1
C18 C 0.5276(19) 0.9709(8) 0.3665(14) 0.077(4) Uani 0.403(14) 1 d PDU A 1
H18B H 0.5332 1.0010 0.3492 0.093 Uiso 0.403(14) 1 calc PR A 1
C19 C 0.472(2) 0.9393(8) 0.3057(14) 0.069(3) Uani 0.403(14) 1 d PDU A 1
H19A H 0.4525 0.9453 0.2442 0.083 Uiso 0.403(14) 1 calc PR A 1
C15' C 0.4456(11) 0.8937(5) 0.4260(8) 0.076(3) Uani 0.597(14) 1 d PU A 2
H15B H 0.4122 0.8703 0.4398 0.091 Uiso 0.597(14) 1 calc PR A 2
C16' C 0.4959(12) 0.9240(5) 0.4919(8) 0.079(3) Uani 0.597(14) 1 d PU A 2
H16B H 0.4993 0.9191 0.5509 0.095 Uiso 0.597(14) 1 calc PR A 2
C17' C 0.5410(11) 0.9609(5) 0.4736(9) 0.083(3) Uani 0.597(14) 1 d PU A 2
H17A H 0.5683 0.9828 0.5176 0.100 Uiso 0.597(14) 1 calc PR A 2
C18' C 0.5452(14) 0.9650(6) 0.3874(11) 0.079(3) Uani 0.597(14) 1 d PU A 2
H18A H 0.5837 0.9861 0.3751 0.095 Uiso 0.597(14) 1 calc PR A 2
C19' C 0.4889(14) 0.9358(6) 0.3200(11) 0.068(3) Uani 0.597(14) 1 d PU A 2
H19B H 0.4811 0.9425 0.2604 0.081 Uiso 0.597(14) 1 calc PR A 2
C20 C 0.4231(4) 0.6929(2) 0.0996(4) 0.0563(15) Uani 1 1 d U . .
H20A H 0.3871 0.6707 0.1128 0.068 Uiso 1 1 calc R . .
C21 C 0.5148(5) 0.6861(2) 0.1296(4) 0.0632(16) Uani 1 1 d U . .
H21A H 0.5392 0.6597 0.1625 0.076 Uiso 1 1 calc R . .
C22 C 0.5715(4) 0.7178(2) 0.1116(4) 0.0591(16) Uani 1 1 d U . .
C23 C 0.5289(4) 0.7550(2) 0.0581(4) 0.0628(16) Uani 1 1 d U . .
H23A H 0.5628 0.7765 0.0401 0.075 Uiso 1 1 calc R . .
C24 C 0.4366(4) 0.7595(2) 0.0323(4) 0.0585(16) Uani 1 1 d U . .
H24A H 0.4100 0.7852 -0.0019 0.070 Uiso 1 1 calc R . .
C25 C 0.6731(5) 0.7145(3) 0.1448(4) 0.0699(17) Uani 1 1 d U . .
C26 C 0.7155(6) 0.6733(3) 0.1451(5) 0.095(2) Uani 1 1 d U . .
H26A H 0.6815 0.6465 0.1272 0.114 Uiso 1 1 calc R . .
C27 C 0.8117(6) 0.6715(3) 0.1727(6) 0.099(2) Uani 1 1 d U . .
H27A H 0.8414 0.6441 0.1703 0.118 Uiso 1 1 calc R . .
C28 C 0.8584(6) 0.7106(4) 0.2022(6) 0.108(3) Uani 1 1 d U . .
H28A H 0.9214 0.7094 0.2221 0.129 Uiso 1 1 calc R . .
C29 C 0.8184(6) 0.7518(3) 0.2045(5) 0.105(2) Uani 1 1 d U . .
H29A H 0.8527 0.7781 0.2263 0.125 Uiso 1 1 calc R . .
C30 C 0.7247(5) 0.7529(3) 0.1733(5) 0.088(2) Uani 1 1 d U . .
H30A H 0.6958 0.7810 0.1717 0.106 Uiso 1 1 calc R . .
C31 C 0.1089(5) 0.6745(2) -0.0688(4) 0.0763(19) Uani 1 1 d U . .
H31A H 0.0875 0.6783 -0.0215 0.092 Uiso 1 1 calc R . .
C32 C 0.0652(5) 0.6428(2) -0.1362(4) 0.0773(19) Uani 1 1 d U . .
H32A H 0.0140 0.6273 -0.1346 0.093 Uiso 1 1 calc R . .
C33 C 0.0972(4) 0.6346(2) -0.2043(4) 0.0540(15) Uani 1 1 d U . .
C34 C 0.1695(5) 0.6610(2) -0.2032(4) 0.0690(17) Uani 1 1 d U . .
H34A H 0.1930 0.6576 -0.2491 0.083 Uiso 1 1 calc R . .
C35 C 0.2079(5) 0.6921(2) -0.1363(4) 0.0640(17) Uani 1 1 d U . .
H35A H 0.2570 0.7092 -0.1388 0.077 Uiso 1 1 calc R . .
C36 C 0.0547(4) 0.5996(2) -0.2755(4) 0.0543(15) Uani 1 1 d U . .
C37 C -0.0074(5) 0.5687(2) -0.2667(4) 0.0706(18) Uani 1 1 d U . .
H37A H -0.0241 0.5695 -0.2160 0.085 Uiso 1 1 calc R . .
C38 C -0.0456(5) 0.5360(2) -0.3336(5) 0.0750(19) Uani 1 1 d U . .
H38A H -0.0878 0.5150 -0.3273 0.090 Uiso 1 1 calc R . .
C39 C -0.0216(5) 0.5345(3) -0.4075(5) 0.078(2) Uani 1 1 d U . .
H39A H -0.0463 0.5121 -0.4512 0.094 Uiso 1 1 calc R . .
C40 C 0.0375(5) 0.5651(2) -0.4181(4) 0.0726(19) Uani 1 1 d U . .
H40A H 0.0522 0.5646 -0.4700 0.087 Uiso 1 1 calc R . .
C41 C 0.0768(5) 0.5975(2) -0.3522(4) 0.0656(17) Uani 1 1 d U . .
H41A H 0.1188 0.6182 -0.3597 0.079 Uiso 1 1 calc R . .
C42 C 0.0704(4) 0.7719(2) 0.0806(4) 0.0574(16) Uani 1 1 d U . .
H42A H 0.1026 0.7555 0.1323 0.069 Uiso 1 1 calc R . .
C43 C -0.0113(4) 0.7891(2) 0.0742(4) 0.0569(15) Uani 1 1 d U . .
H43A H -0.0327 0.7846 0.1213 0.068 Uiso 1 1 calc R . .
C44 C -0.0638(4) 0.81333(19) -0.0014(4) 0.0502(14) Uani 1 1 d U . .
C45 C -0.0257(4) 0.8179(2) -0.0659(4) 0.0582(15) Uani 1 1 d U . .
H45A H -0.0573 0.8336 -0.1187 0.070 Uiso 1 1 calc R . .
C46 C 0.0573(4) 0.8001(2) -0.0549(4) 0.0571(15) Uani 1 1 d U . .
H46A H 0.0801 0.8043 -0.1011 0.068 Uiso 1 1 calc R . .
C47 C -0.1531(4) 0.8318(2) -0.0107(4) 0.0561(15) Uani 1 1 d U . .
C48 C -0.1699(5) 0.8509(2) 0.0611(5) 0.0727(18) Uani 1 1 d U . .
H48A H -0.1237 0.8528 0.1168 0.087 Uiso 1 1 calc R . .
C49 C -0.2558(6) 0.8675(3) 0.0508(6) 0.086(2) Uani 1 1 d U . .
H49A H -0.2657 0.8815 0.0994 0.103 Uiso 1 1 calc R . .
C50 C -0.3258(5) 0.8637(2) -0.0288(6) 0.080(2) Uani 1 1 d U . .
H50A H -0.3837 0.8736 -0.0340 0.096 Uiso 1 1 calc R . .
C51 C -0.3103(5) 0.8454(3) -0.0993(6) 0.085(2) Uani 1 1 d U . .
H51A H -0.3576 0.8435 -0.1544 0.102 Uiso 1 1 calc R . .
C52 C -0.2247(5) 0.8293(2) -0.0921(5) 0.0730(18) Uani 1 1 d U . .
H52A H -0.2155 0.8167 -0.1422 0.088 Uiso 1 1 calc R . .
C53 C 0.4639(4) 0.4070(2) 0.3963(4) 0.0565(16) Uani 1 1 d U . .
H53A H 0.5150 0.3991 0.4452 0.068 Uiso 1 1 calc R . .
C54 C 0.4283(5) 0.3743(2) 0.3318(4) 0.0612(16) Uani 1 1 d U . .
H54A H 0.4551 0.3453 0.3377 0.073 Uiso 1 1 calc R . .
C55 C 0.3521(5) 0.3842(2) 0.2575(4) 0.0598(16) Uani 1 1 d U . .
C56 C 0.3160(5) 0.4278(2) 0.2551(4) 0.0711(18) Uani 1 1 d U . .
H56A H 0.2640 0.4362 0.2076 0.085 Uiso 1 1 calc R . .
C57 C 0.3568(5) 0.4589(2) 0.3226(4) 0.0632(17) Uani 1 1 d U . .
H57A H 0.3314 0.4881 0.3183 0.076 Uiso 1 1 calc R . .
C58 C 0.3109(6) 0.3497(2) 0.1839(5) 0.0735(18) Uani 1 1 d U . .
C59 C 0.3621(6) 0.3134(3) 0.1731(5) 0.092(2) Uani 1 1 d U . .
H59A H 0.4218 0.3102 0.2117 0.111 Uiso 1 1 calc R . .
C60 C 0.3250(7) 0.2809(3) 0.1038(6) 0.105(2) Uani 1 1 d U . .
H60A H 0.3589 0.2562 0.0955 0.126 Uiso 1 1 calc R . .
C61 C 0.2384(8) 0.2872(3) 0.0503(6) 0.117(3) Uani 1 1 d U . .
H61A H 0.2147 0.2668 0.0027 0.140 Uiso 1 1 calc R . .
C62 C 0.1834(8) 0.3204(3) 0.0597(6) 0.129(3) Uani 1 1 d U . .
H62A H 0.1231 0.3222 0.0221 0.154 Uiso 1 1 calc R . .
C63 C 0.2217(7) 0.3526(3) 0.1299(5) 0.108(3) Uani 1 1 d U . .
H63A H 0.1857 0.3761 0.1394 0.130 Uiso 1 1 calc R . .
C64 C 0.6798(4) 0.5068(2) 0.4650(4) 0.0639(17) Uani 1 1 d U . .
H64A H 0.7022 0.4950 0.5231 0.077 Uiso 1 1 calc R . .
C65 C 0.7380(5) 0.5141(2) 0.4217(4) 0.0718(18) Uani 1 1 d U . .
H65A H 0.7989 0.5068 0.4502 0.086 Uiso 1 1 calc R . .
C66 C 0.7097(4) 0.5322(2) 0.3356(4) 0.0617(15) Uani 1 1 d U A .
C67 C 0.6172(4) 0.5408(2) 0.2980(4) 0.0640(16) Uani 1 1 d U . .
H67A H 0.5929 0.5523 0.2398 0.077 Uiso 1 1 calc R . .
C68 C 0.5620(4) 0.5325(2) 0.3464(4) 0.0539(15) Uani 1 1 d U . .
H68A H 0.5005 0.5390 0.3195 0.065 Uiso 1 1 calc R . .
C69 C 0.7751(5) 0.5405(2) 0.2896(5) 0.0692(17) Uani 1 1 d DU . .
C70 C 0.8586(5) 0.5602(2) 0.3347(5) 0.0764(18) Uani 1 1 d DU A .
H70A H 0.8724 0.5697 0.3941 0.092 Uiso 1 1 calc R . .
C71 C 0.9218(5) 0.5662(3) 0.2935(5) 0.089(2) Uani 1 1 d DU . .
H71A H 0.9715 0.5855 0.3178 0.106 Uiso 1 1 calc R A 1
C72 C 0.9083(13) 0.5419(8) 0.2134(12) 0.089(4) Uani 0.403(14) 1 d PDU A 1
H72A H 0.9551 0.5410 0.1903 0.107 Uiso 0.403(14) 1 calc PR A 1
C73 C 0.8285(13) 0.5190(8) 0.1675(11) 0.090(4) Uani 0.403(14) 1 d PDU A 1
H73A H 0.8180 0.5064 0.1109 0.107 Uiso 0.403(14) 1 calc PR A 1
C74 C 0.7631(12) 0.5158(7) 0.2103(12) 0.083(4) Uani 0.403(14) 1 d PDU A 1
H74A H 0.7122 0.4972 0.1857 0.100 Uiso 0.403(14) 1 calc PR A 1
C72' C 0.8961(11) 0.5588(5) 0.2036(10) 0.081(3) Uani 0.597(14) 1 d PU A 2
H72B H 0.9365 0.5648 0.1738 0.098 Uiso 0.597(14) 1 calc PR A 2
C73' C 0.8127(11) 0.5428(6) 0.1573(10) 0.086(3) Uani 0.597(14) 1 d PU A 2
H73B H 0.7977 0.5363 0.0963 0.103 Uiso 0.597(14) 1 calc PR A 2
C74' C 0.7471(10) 0.5354(6) 0.1980(9) 0.079(3) Uani 0.597(14) 1 d PU A 2
H74C H 0.6876 0.5274 0.1643 0.095 Uiso 0.597(14) 1 calc PR A 2
C1M C 0.0582(10) 0.4417(4) 0.0054(6) 0.212(7) Uani 1 1 d U . .
H1M1 H 0.0642 0.4716 -0.0179 0.318 Uiso 1 1 calc R . .
H1M2 H -0.0033 0.4313 -0.0215 0.318 Uiso 1 1 calc R . .
H1M3 H 0.0981 0.4204 -0.0086 0.318 Uiso 1 1 calc R . .
N1 N 0.2368(3) 0.70218(14) 0.1317(3) 0.0431(11) Uani 1 1 d . . .
N2 N 0.0458(4) 0.6532(2) 0.2020(5) 0.097(2) Uani 1 1 d . . .
N3 N 0.1679(4) 0.57859(17) 0.4259(3) 0.0622(14) Uani 1 1 d . . .
N4 N 0.4092(3) 0.55159(14) 0.4253(3) 0.0423(11) Uani 1 1 d . . .
N5 N 0.4530(4) 0.68255(19) 0.3545(4) 0.0689(15) Uani 1 1 d . . .
N6 N 0.3853(4) 0.58474(17) 0.1727(3) 0.0669(16) Uani 1 1 d . . .
N7 N 0.1640(4) 0.5279(2) 0.1867(4) 0.0865(19) Uani 1 1 d . . .
N9 N 0.1084(3) 0.77678(15) 0.0177(3) 0.0446(11) Uani 1 1 d . . .
N10 N 0.1800(3) 0.69948(15) -0.0687(3) 0.0486(12) Uani 1 1 d . . .
N11 N 0.3018(3) 0.80113(14) 0.1354(3) 0.0434(11) Uani 1 1 d . . .
N12 N 0.3825(3) 0.72972(14) 0.0527(3) 0.0423(11) Uani 1 1 d . . .
N13 N 0.4307(3) 0.44964(15) 0.3942(3) 0.0457(11) Uani 1 1 d . . .
N14 N 0.5908(3) 0.51582(14) 0.4288(3) 0.0429(11) Uani 1 1 d . . .
O1M O 0.0802(6) 0.4443(2) 0.0957(4) 0.130(2) Uani 1 1 d . . .
H1M H 0.0975 0.4704 0.1127 0.195 Uiso 1 1 calc R . .
N8 N 0.2480(3) 0.70401(15) 0.4288(3) 0.0437(11) Uani 1 1 d . . .
O1W O 0.753(3) 0.4693(14) -0.007(3) 0.316(19) Uiso 0.403(14) 1 d P A 1
O2W' O 0.7493(19) 0.4331(11) 0.0334(18) 0.350(15) Uiso 0.597(14) 1 d P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C8 W1 C3 73.38(19) . .
C8 W1 C5 71.9(2) . .
C3 W1 C5 125.3(2) . .
C8 W1 C2 77.8(2) . .
C3 W1 C2 74.1(2) . .
C5 W1 C2 134.9(2) . .
C8 W1 C7 143.9(2) . .
C3 W1 C7 75.6(2) . .
C5 W1 C7 143.2(2) . .
C2 W1 C7 76.3(2) . .
C8 W1 C4 101.83(18) . .
C3 W1 C4 72.0(2) . .
C5 W1 C4 75.3(2) . .
C2 W1 C4 144.6(2) . .
C7 W1 C4 85.5(2) . .
C8 W1 C6 143.6(2) . .
C3 W1 C6 135.9(2) . .
C5 W1 C6 72.5(2) . .
C2 W1 C6 125.0(2) . .
C7 W1 C6 72.5(2) . .
C4 W1 C6 75.80(19) . .
C8 W1 C1 88.22(18) . .
C3 W1 C1 142.9(2) . .
C5 W1 C1 75.80(19) . .
C2 W1 C1 70.6(2) . .
C7 W1 C1 106.2(2) . .
C4 W1 C1 144.5(2) . .
C6 W1 C1 76.23(19) . .
N1 Co1 N10 89.13(17) . .
N1 Co1 N8 177.74(16) . 4_575
N10 Co1 N8 89.35(17) . 4_575
N1 Co1 N9 91.66(17) . .
N10 Co1 N9 90.06(18) . .
N8 Co1 N9 90.02(17) 4_575 .
N1 Co1 N11 90.08(16) . .
N10 Co1 N11 178.85(17) . .
N8 Co1 N11 91.46(16) 4_575 .
N9 Co1 N11 89.13(17) . .
N1 Co1 N12 90.45(17) . .
N10 Co1 N12 95.66(18) . .
N8 Co1 N12 88.03(16) 4_575 .
N9 Co1 N12 173.93(16) . .
N11 Co1 N12 85.18(17) . .
N4 Co2 N4 180.000(1) . 3_666
N4 Co2 N14 89.85(17) . .
N4 Co2 N14 90.15(17) 3_666 .
N4 Co2 N14 90.15(17) . 3_666
N4 Co2 N14 89.85(17) 3_666 3_666
N14 Co2 N14 180.0(2) . 3_666
N4 Co2 N13 90.86(16) . 3_666
N4 Co2 N13 89.14(16) 3_666 3_666
N14 Co2 N13 90.88(17) . 3_666
N14 Co2 N13 89.12(17) 3_666 3_666
N4 Co2 N13 89.14(16) . .
N4 Co2 N13 90.86(16) 3_666 .
N14 Co2 N13 89.12(17) . .
N14 Co2 N13 90.88(17) 3_666 .
N13 Co2 N13 180.00(17) 3_666 .
N1 C1 W1 177.0(5) . .
N2 C2 W1 177.8(6) . .
N3 C3 W1 177.3(5) . .
N4 C4 W1 177.4(4) . .
N5 C5 W1 177.2(5) . .
N6 C6 W1 178.0(6) . .
N7 C7 W1 177.0(6) . .
N8 C8 W1 175.7(4) . .
N11 C9 C10 123.0(5) . .
N11 C9 H9A 118.5 . .
C10 C9 H9A 118.5 . .
C9 C10 C11 120.1(5) . .
C9 C10 H10A 119.9 . .
C11 C10 H10A 119.9 . .
C12 C11 C10 116.6(5) . .
C12 C11 C14 122.7(5) . .
C10 C11 C14 120.7(5) . .
C11 C12 C13 120.1(5) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
N11 C13 C12 123.3(5) . .
N11 C13 H13A 118.4 . .
C12 C13 H13A 118.4 . .
C19' C14 C15 109.0(10) . .
C19' C14 C19 12.4(17) . .
C15 C14 C19 119.7(13) . .
C19' C14 C15' 117.4(11) . .
C15 C14 C15' 28.2(10) . .
C19 C14 C15' 123.2(13) . .
C19' C14 C11 123.7(9) . .
C15 C14 C11 122.1(9) . .
C19 C14 C11 116.0(10) . .
C15' C14 C11 118.8(8) . .
C16 C15 C14 119.8(14) . .
C16 C15 H15A 120.1 . .
C14 C15 H15A 120.1 . .
C17 C16 C15 119.8(15) . .
C17 C16 H16A 120.1 . .
C15 C16 H16A 120.1 . .
C16 C17 C18 119.8(16) . .
C16 C17 H17B 120.1 . .
C18 C17 H17B 120.1 . .
C19 C18 C17 118.1(17) . .
C19 C18 H18B 121.0 . .
C17 C18 H18B 120.9 . .
C14 C19 C18 119.9(16) . .
C14 C19 H19A 120.1 . .
C18 C19 H19A 120.0 . .
C16' C15' C14 119.0(12) . .
C16' C15' H15B 120.5 . .
C14 C15' H15B 120.5 . .
C17' C16' C15' 122.6(13) . .
C17' C16' H16B 118.7 . .
C15' C16' H16B 118.7 . .
C16' C17' C18' 118.5(13) . .
C16' C17' H17A 120.7 . .
C18' C17' H17A 120.7 . .
C17' C18' C19' 117.5(17) . .
C17' C18' H18A 121.3 . .
C19' C18' H18A 121.3 . .
C14 C19' C18' 123.5(14) . .
C14 C19' H19B 118.2 . .
C18' C19' H19B 118.2 . .
N12 C20 C21 123.7(6) . .
N12 C20 H20A 118.2 . .
C21 C20 H20A 118.2 . .
C20 C21 C22 120.7(6) . .
C20 C21 H21A 119.6 . .
C22 C21 H21A 119.6 . .
C21 C22 C23 115.8(6) . .
C21 C22 C25 124.9(6) . .
C23 C22 C25 119.2(6) . .
C24 C23 C22 119.5(6) . .
C24 C23 H23A 120.3 . .
C22 C23 H23A 120.3 . .
N12 C24 C23 124.4(5) . .
N12 C24 H24A 117.8 . .
C23 C24 H24A 117.8 . .
C30 C25 C26 118.8(8) . .
C30 C25 C22 120.3(7) . .
C26 C25 C22 120.9(7) . .
C25 C26 C27 119.9(9) . .
C25 C26 H26A 120.1 . .
C27 C26 H26A 120.1 . .
C28 C27 C26 118.0(9) . .
C28 C27 H27A 121.0 . .
C26 C27 H27A 121.0 . .
C27 C28 C29 123.4(10) . .
C27 C28 H28A 118.3 . .
C29 C28 H28A 118.3 . .
C28 C29 C30 117.3(9) . .
C28 C29 H29A 121.4 . .
C30 C29 H29A 121.4 . .
C25 C30 C29 122.5(8) . .
C25 C30 H30A 118.7 . .
C29 C30 H30A 118.7 . .
N10 C31 C32 123.3(6) . .
N10 C31 H31A 118.4 . .
C32 C31 H31A 118.4 . .
C33 C32 C31 120.1(6) . .
C33 C32 H32A 119.9 . .
C31 C32 H32A 119.9 . .
C32 C33 C34 115.4(6) . .
C32 C33 C36 121.8(6) . .
C34 C33 C36 122.8(6) . .
C35 C34 C33 121.4(6) . .
C35 C34 H34A 119.3 . .
C33 C34 H34A 119.3 . .
N10 C35 C34 124.2(6) . .
N10 C35 H35A 117.9 . .
C34 C35 H35A 117.9 . .
C37 C36 C41 118.1(6) . .
C37 C36 C33 121.1(6) . .
C41 C36 C33 120.8(6) . .
C36 C37 C38 120.2(7) . .
C36 C37 H37A 119.9 . .
C38 C37 H37A 119.9 . .
C39 C38 C37 120.2(7) . .
C39 C38 H38A 119.9 . .
C37 C38 H38A 119.9 . .
C40 C39 C38 120.3(7) . .
C40 C39 H39A 119.8 . .
C38 C39 H39A 119.8 . .
C39 C40 C41 120.3(7) . .
C39 C40 H40A 119.9 . .
C41 C40 H40A 119.9 . .
C36 C41 C40 120.8(7) . .
C36 C41 H41A 119.6 . .
C40 C41 H41A 119.6 . .
N9 C42 C43 124.5(6) . .
N9 C42 H42A 117.7 . .
C43 C42 H42A 117.7 . .
C42 C43 C44 121.2(6) . .
C42 C43 H43A 119.4 . .
C44 C43 H43A 119.4 . .
C45 C44 C43 114.5(6) . .
C45 C44 C47 123.2(6) . .
C43 C44 C47 122.3(6) . .
C46 C45 C44 121.5(6) . .
C46 C45 H45A 119.3 . .
C44 C45 H45A 119.3 . .
N9 C46 C45 124.5(6) . .
N9 C46 H46A 117.8 . .
C45 C46 H46A 117.8 . .
C48 C47 C52 117.6(6) . .
C48 C47 C44 121.4(6) . .
C52 C47 C44 120.9(6) . .
C47 C48 C49 120.3(7) . .
C47 C48 H48A 119.9 . .
C49 C48 H48A 119.9 . .
C50 C49 C48 121.3(7) . .
C50 C49 H49A 119.3 . .
C48 C49 H49A 119.3 . .
C51 C50 C49 119.0(7) . .
C51 C50 H50A 120.5 . .
C49 C50 H50A 120.5 . .
C50 C51 C52 121.3(7) . .
C50 C51 H51A 119.4 . .
C52 C51 H51A 119.4 . .
C47 C52 C51 120.4(7) . .
C47 C52 H52A 119.8 . .
C51 C52 H52A 119.8 . .
N13 C53 C54 124.7(6) . .
N13 C53 H53A 117.7 . .
C54 C53 H53A 117.7 . .
C53 C54 C55 120.0(6) . .
C53 C54 H54A 120.0 . .
C55 C54 H54A 120.0 . .
C56 C55 C54 116.0(6) . .
C56 C55 C58 121.8(6) . .
C54 C55 C58 122.2(6) . .
C57 C56 C55 120.2(6) . .
C57 C56 H56A 119.9 . .
C55 C56 H56A 119.9 . .
N13 C57 C56 124.1(6) . .
N13 C57 H57A 118.0 . .
C56 C57 H57A 118.0 . .
C63 C58 C59 119.3(7) . .
C63 C58 C55 121.0(7) . .
C59 C58 C55 119.7(7) . .
C58 C59 C60 120.6(9) . .
C58 C59 H59A 119.7 . .
C60 C59 H59A 119.7 . .
C61 C60 C59 117.0(9) . .
C61 C60 H60A 121.5 . .
C59 C60 H60A 121.5 . .
C62 C61 C60 125.5(9) . .
C62 C61 H61A 117.2 . .
C60 C61 H61A 117.2 . .
C61 C62 C63 116.6(10) . .
C61 C62 H62A 121.7 . .
C63 C62 H62A 121.7 . .
C58 C63 C62 120.8(9) . .
C58 C63 H63A 119.6 . .
C62 C63 H63A 119.6 . .
N14 C64 C65 123.3(6) . .
N14 C64 H64A 118.4 . .
C65 C64 H64A 118.4 . .
C64 C65 C66 121.6(6) . .
C64 C65 H65A 119.2 . .
C66 C65 H65A 119.2 . .
C65 C66 C67 114.8(6) . .
C65 C66 C69 120.7(6) . .
C67 C66 C69 124.4(6) . .
C68 C67 C66 120.2(5) . .
C68 C67 H67A 119.9 . .
C66 C67 H67A 119.9 . .
N14 C68 C67 123.8(6) . .
N14 C68 H68A 118.1 . .
C67 C68 H68A 118.1 . .
C74' C69 C70 119.4(9) . .
C74' C69 C74 26.0(9) . .
C70 C69 C74 118.9(9) . .
C74' C69 C66 118.9(9) . .
C70 C69 C66 120.9(6) . .
C74 C69 C66 117.5(9) . .
C71 C70 C69 121.2(7) . .
C71 C70 H70A 119.4 . .
C69 C70 H70A 119.4 . .
C72' C71 C70 118.7(10) . .
C72' C71 C72 22.1(11) . .
C70 C71 C72 117.4(10) . .
C72' C71 H71A 115.5 . .
C70 C71 H71A 121.3 . .
C72 C71 H71A 121.3 . .
C73 C72 C71 122.8(14) . .
C73 C72 H72A 118.6 . .
C71 C72 H72A 118.6 . .
C72 C73 C74 117.2(14) . .
C72 C73 H73A 121.4 . .
C74 C73 H73A 121.4 . .
C69 C74 C73 120.1(13) . .
C69 C74 H74A 119.9 . .
C73 C74 H74A 119.9 . .
C73' C72' C71 120.3(14) . .
C73' C72' H72B 119.8 . .
C71 C72' H72B 119.8 . .
C72' C73' C74' 122.2(14) . .
C72' C73' H73B 118.9 . .
C74' C73' H73B 118.9 . .
C69 C74' C73' 116.8(13) . .
C69 C74' H74C 121.6 . .
C73' C74' H74C 121.6 . .
O1M C1M H1M1 109.5 . .
O1M C1M H1M2 109.5 . .
H1M1 C1M H1M2 109.5 . .
O1M C1M H1M3 109.5 . .
H1M1 C1M H1M3 109.5 . .
H1M2 C1M H1M3 109.5 . .
C1 N1 Co1 173.1(4) . .
C4 N4 Co2 174.7(4) . .
C46 N9 C42 114.0(5) . .
C46 N9 Co1 122.6(4) . .
C42 N9 Co1 123.4(4) . .
C35 N10 C31 115.5(5) . .
C35 N10 Co1 122.0(4) . .
C31 N10 Co1 122.4(4) . .
C13 N11 C9 116.9(5) . .
C13 N11 Co1 122.8(3) . .
C9 N11 Co1 120.2(4) . .
C20 N12 C24 115.7(5) . .
C20 N12 Co1 124.0(4) . .
C24 N12 Co1 119.1(4) . .
C57 N13 C53 115.0(5) . .
C57 N13 Co2 124.4(4) . .
C53 N13 Co2 120.6(4) . .
C68 N14 C64 116.3(5) . .
C68 N14 Co2 122.4(4) . .
C64 N14 Co2 121.2(4) . .
C1M O1M H1M 109.5 . .
C8 N8 Co1 175.9(4) . 4_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C8 2.156(5) .
W1 C3 2.158(6) .
W1 C5 2.159(6) .
W1 C2 2.160(6) .
W1 C7 2.162(6) .
W1 C4 2.163(5) .
W1 C6 2.166(6) .
W1 C1 2.168(5) .
Co1 N1 2.125(4) .
Co1 N10 2.131(4) .
Co1 N8 2.140(4) 4_575
Co1 N9 2.168(5) .
Co1 N11 2.172(4) .
Co1 N12 2.207(5) .
Co2 N4 2.122(4) .
Co2 N4 2.122(4) 3_666
Co2 N14 2.156(5) .
Co2 N14 2.156(5) 3_666
Co2 N13 2.205(4) 3_666
Co2 N13 2.205(4) .
C1 N1 1.132(6) .
C2 N2 1.136(7) .
C3 N3 1.133(6) .
C4 N4 1.146(6) .
C5 N5 1.153(7) .
C6 N6 1.140(7) .
C7 N7 1.136(7) .
C8 N8 1.134(6) .
C9 N11 1.343(6) .
C9 C10 1.382(7) .
C9 H9A 0.9300 .
C10 C11 1.391(7) .
C10 H10A 0.9300 .
C11 C12 1.380(8) .
C11 C14 1.471(8) .
C12 C13 1.387(7) .
C12 H12A 0.9300 .
C13 N11 1.335(6) .
C13 H13A 0.9300 .
C14 C19' 1.348(17) .
C14 C15 1.392(14) .
C14 C19 1.394(17) .
C14 C15' 1.416(15) .
C15 C16 1.390(15) .
C15 H15A 0.9300 .
C16 C17 1.382(16) .
C16 H16A 0.9300 .
C17 C18 1.408(16) .
C17 H17B 0.9300 .
C18 C19 1.394(17) .
C18 H18B 0.9300 .
C19 H19A 0.9300 .
C15' C16' 1.383(16) .
C15' H15B 0.9300 .
C16' C17' 1.370(18) .
C16' H16B 0.9300 .
C17' C18' 1.39(2) .
C17' H17A 0.9300 .
C18' C19' 1.407(18) .
C18' H18A 0.9300 .
C19' H19B 0.9300 .
C20 N12 1.330(6) .
C20 C21 1.367(8) .
C20 H20A 0.9300 .
C21 C22 1.377(9) .
C21 H21A 0.9300 .
C22 C23 1.392(8) .
C22 C25 1.502(9) .
C23 C24 1.370(8) .
C23 H23A 0.9300 .
C24 N12 1.331(7) .
C24 H24A 0.9300 .
C25 C30 1.359(10) .
C25 C26 1.369(9) .
C26 C27 1.422(11) .
C26 H26A 0.9300 .
C27 C28 1.345(11) .
C27 H27A 0.9300 .
C28 C29 1.356(11) .
C28 H28A 0.9300 .
C29 C30 1.383(10) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 N10 1.332(8) .
C31 C32 1.396(8) .
C31 H31A 0.9300 .
C32 C33 1.362(8) .
C32 H32A 0.9300 .
C33 C34 1.366(8) .
C33 C36 1.493(8) .
C34 C35 1.363(8) .
C34 H34A 0.9300 .
C35 N10 1.310(7) .
C35 H35A 0.9300 .
C36 C37 1.368(8) .
C36 C41 1.379(8) .
C37 C38 1.394(8) .
C37 H37A 0.9300 .
C38 C39 1.352(9) .
C38 H38A 0.9300 .
C39 C40 1.339(9) .
C39 H39A 0.9300 .
C40 C41 1.381(8) .
C40 H40A 0.9300 .
C41 H41A 0.9300 .
C42 N9 1.336(7) .
C42 C43 1.349(8) .
C42 H42A 0.9300 .
C43 C44 1.386(8) .
C43 H43A 0.9300 .
C44 C45 1.360(8) .
C44 C47 1.462(8) .
C45 C46 1.359(8) .
C45 H45A 0.9300 .
C46 N9 1.335(7) .
C46 H46A 0.9300 .
C47 C48 1.372(8) .
C47 C52 1.389(8) .
C48 C49 1.389(9) .
C48 H48A 0.9300 .
C49 C50 1.360(10) .
C49 H49A 0.9300 .
C50 C51 1.334(10) .
C50 H50A 0.9300 .
C51 C52 1.392(9) .
C51 H51A 0.9300 .
C52 H52A 0.9300 .
C53 N13 1.340(7) .
C53 C54 1.363(8) .
C53 H53A 0.9300 .
C54 C55 1.386(8) .
C54 H54A 0.9300 .
C55 C56 1.381(8) .
C55 C58 1.503(9) .
C56 C57 1.375(8) .
C56 H56A 0.9300 .
C57 N13 1.338(7) .
C57 H57A 0.9300 .
C58 C63 1.368(10) .
C58 C59 1.371(10) .
C59 C60 1.411(9) .
C59 H59A 0.9300 .
C60 C61 1.341(12) .
C60 H60A 0.9300 .
C61 C62 1.337(13) .
C61 H61A 0.9300 .
C62 C63 1.417(10) .
C62 H62A 0.9300 .
C63 H63A 0.9300 .
C64 N14 1.340(7) .
C64 C65 1.339(9) .
C64 H64A 0.9300 .
C65 C66 1.383(8) .
C65 H65A 0.9300 .
C66 C67 1.389(8) .
C66 C69 1.474(9) .
C67 C68 1.366(8) .
C67 H67A 0.9300 .
C68 N14 1.318(6) .
C68 H68A 0.9300 .
C69 C74' 1.371(14) .
C69 C70 1.381(8) .
C69 C74 1.403(15) .
C70 C71 1.378(8) .
C70 H70A 0.9300 .
C71 C72' 1.357(16) .
C71 C72 1.402(16) .
C71 H71A 0.9300 .
C72 C73 1.381(16) .
C72 H72A 0.9300 .
C73 C74 1.419(16) .
C73 H73A 0.9300 .
C74 H74A 0.9300 .
C72' C73' 1.343(18) .
C72' H72B 0.9300 .
C73' C74' 1.413(18) .
C73' H73B 0.9300 .
C74' H74C 0.9300 .
C1M O1M 1.353(9) .
C1M H1M1 0.9600 .
C1M H1M2 0.9600 .
C1M H1M3 0.9600 .
O1M H1M 0.8200 .
N8 Co1 2.140(4) 4_576
