#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:56:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/29/4332959.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332959
loop_
_publ_author_name
'Song, Li'
'Li, Jianrong'
'Lin, Ping'
'Li, Zhihua'
'Li, Tao'
'Du, Shaowu'
'Wu, Xintao'
_publ_section_title
;
 Synthesis and Crystal Structures of Multidimensional Coordination
 Polymers Based on W/Cu/S Clusters with Flexible Imidazole Ligands
;
_journal_issue                   25
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10155
_journal_page_last               10161
_journal_paper_doi               10.1021/ic061142i
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C46 H45 Cu4 N15 O0 S6 W'
_chemical_formula_weight         1438.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.616(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2328(5)
_cell_length_b                   25.3056(11)
_cell_length_c                   17.4975(8)
_cell_measurement_reflns_used    7991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.04
_cell_volume                     5410.9(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33944
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.945
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .6104
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9506
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0180P)²+9.3042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                8912
_reflns_number_total             9506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061142isup2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4332959
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0361
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
W W 0.417356(13) 0.956960(6) 0.250158(8) 0.01723(5) Uani 1 1 d . A .
Cu1 Cu 0.52750(4) 0.90605(2) 0.14384(3) 0.02649(12) Uani 1 1 d . . .
Cu2 Cu 0.29922(4) 1.00871(2) 0.13922(3) 0.02511(12) Uani 1 1 d D . .
Cu4 Cu 0.52522(4) 0.89906(2) 0.35965(3) 0.02352(12) Uani 1 1 d . . .
Cu3 Cu 0.31774(4) 1.007973(19) 0.36190(3) 0.02216(11) Uani 1 1 d . . .
S1 S 0.44602(9) 0.86986(4) 0.24587(5) 0.0225(2) Uani 1 1 d . A .
S2 S 0.23801(8) 0.97253(4) 0.25111(6) 0.0216(2) Uani 1 1 d . A .
S4 S 0.49987(8) 0.98892(4) 0.35767(5) 0.0224(2) Uani 1 1 d . A .
S3 S 0.48352(9) 0.99494(4) 0.14634(6) 0.0265(2) Uani 1 1 d . A .
S5 S 0.13164(10) 1.17505(5) 0.08663(7) 0.0383(3) Uani 1 1 d . A .
S6 S 0.88821(10) 0.84484(5) 0.42956(7) 0.0384(3) Uani 1 1 d . A .
N1 N 0.4960(3) 0.85937(15) 0.05253(18) 0.0282(8) Uani 1 1 d . . .
N2 N 0.5176(3) 0.80624(14) -0.04509(18) 0.0247(8) Uani 1 1 d . . .
N3 N 0.6954(3) 0.90833(14) 0.14747(19) 0.0277(8) Uani 1 1 d . . .
N4 N 0.8703(3) 0.90452(14) 0.1831(2) 0.0317(9) Uani 1 1 d . . .
N7 N 0.2930(3) 1.08771(13) 0.35932(18) 0.0232(8) Uani 1 1 d . A .
N8 N 0.2789(3) 1.17332(13) 0.37967(18) 0.0244(8) Uani 1 1 d . A .
N9 N 0.2293(3) 0.98191(13) 0.44863(18) 0.0263(8) Uani 1 1 d . A .
N10 N 0.1201(3) 0.98435(15) 0.54559(19) 0.0338(9) Uani 1 1 d . A .
N11 N 0.4347(3) 0.86506(13) 0.44364(18) 0.0248(8) Uani 1 1 d . A .
N12 N 0.3487(3) 0.85456(14) 0.55015(17) 0.0258(8) Uani 1 1 d . A .
N13 N 0.2384(3) 1.07860(15) 0.1119(2) 0.0318(9) Uani 1 1 d . A .
N14 N 0.6761(3) 0.87543(15) 0.3837(2) 0.0318(9) Uani 1 1 d . A .
C1 C 0.5639(4) 0.84323(18) 0.0010(2) 0.0278(10) Uani 1 1 d . . .
H1A H 0.6348 0.8558 -0.0030 0.033 Uiso 1 1 calc R . .
C2 C 0.4021(3) 0.83078(17) 0.0388(2) 0.0264(10) Uani 1 1 d . . .
H2A H 0.3394 0.8334 0.0667 0.032 Uiso 1 1 calc R . .
C3 C 0.4138(4) 0.79829(18) -0.0213(2) 0.0292(10) Uani 1 1 d . . .
H3A H 0.3618 0.7751 -0.0424 0.035 Uiso 1 1 calc R . .
C4 C 0.5636(4) 0.78219(17) -0.1133(2) 0.0273(10) Uani 1 1 d . . .
H4A H 0.5577 0.7440 -0.1105 0.033 Uiso 1 1 calc R . .
H4B H 0.6405 0.7913 -0.1153 0.033 Uiso 1 1 calc R . .
C5 C 0.5024(3) 0.80202(17) -0.1844(2) 0.0237(9) Uani 1 1 d . . .
C6 C 0.5194(4) 0.85306(18) -0.2098(2) 0.0307(10) Uani 1 1 d . . .
H6A H 0.5724 0.8741 -0.1850 0.037 Uiso 1 1 calc R . .
C7 C 0.4585(4) 0.87306(18) -0.2716(2) 0.0335(11) Uani 1 1 d . . .
H7A H 0.4713 0.9073 -0.2884 0.040 Uiso 1 1 calc R . .
C8 C 0.3787(3) 0.84261(17) -0.3087(2) 0.0238(9) Uani 1 1 d . . .
C9 C 0.3636(4) 0.79153(18) -0.2848(2) 0.0333(11) Uani 1 1 d . . .
H9A H 0.3115 0.7704 -0.3102 0.040 Uiso 1 1 calc R . .
C10 C 0.4254(4) 0.77115(17) -0.2228(2) 0.0316(10) Uani 1 1 d . . .
H10A H 0.4146 0.7365 -0.2073 0.038 Uiso 1 1 calc R . .
C11 C 0.7679(3) 0.89091(17) 0.1995(2) 0.0267(10) Uani 1 1 d . . .
H11A H 0.7503 0.8715 0.2424 0.032 Uiso 1 1 calc R . .
C12 C 0.7559(4) 0.93377(19) 0.0942(3) 0.0384(12) Uani 1 1 d . . .
H12A H 0.7272 0.9500 0.0500 0.046 Uiso 1 1 calc R . .
C13 C 0.8621(4) 0.9316(2) 0.1156(3) 0.0453(13) Uani 1 1 d . . .
H13A H 0.9197 0.9459 0.0895 0.054 Uiso 1 1 calc R . .
C14 C 0.9708(4) 0.8891(2) 0.2252(3) 0.0398(12) Uani 1 1 d . . .
H14A H 0.9529 0.8772 0.2758 0.048 Uiso 1 1 calc R . .
H14B H 1.0179 0.9198 0.2314 0.048 Uiso 1 1 calc R . .
C19 C 0.1746(7) 0.9175(2) -0.1898(3) 0.071(2) Uani 1 1 d D . .
C20 C 0.0725(6) 0.9088(2) -0.2227(3) 0.0610(18) Uani 1 1 d . . .
H20A H 0.0276 0.8832 -0.2026 0.073 Uiso 1 1 calc R . .
C21 C 0.2389(5) 0.9560(3) -0.2197(3) 0.063(2) Uani 1 1 d . . .
H21A H 0.3077 0.9626 -0.1969 0.076 Uiso 1 1 calc R . .
C22 C 0.3135(3) 1.12639(16) 0.4080(2) 0.0262(9) Uani 1 1 d . . .
H22A H 0.3477 1.1219 0.4561 0.031 Uiso 1 1 calc R A .
C23 C 0.2415(4) 1.11174(17) 0.2961(2) 0.0288(10) Uani 1 1 d . . .
H23A H 0.2168 1.0943 0.2518 0.035 Uiso 1 1 calc R A .
C24 C 0.2326(4) 1.16395(18) 0.3085(2) 0.0313(10) Uani 1 1 d . A .
H24A H 0.2011 1.1888 0.2752 0.038 Uiso 1 1 calc R . .
C25 C 0.2815(4) 1.22358(17) 0.4210(2) 0.0334(11) Uani 1 1 d . . .
H25A H 0.3125 1.2178 0.4723 0.040 Uiso 1 1 calc R A .
H25B H 0.2071 1.2361 0.4254 0.040 Uiso 1 1 calc R . .
C26 C 0.3474(4) 1.26593(16) 0.3824(2) 0.0277(10) Uani 1 1 d . A .
C27 C 0.3033(4) 1.29393(17) 0.3206(3) 0.0307(10) Uani 1 1 d . . .
H27A H 0.2329 1.2861 0.3016 0.037 Uiso 1 1 calc R A .
C28 C 0.3622(4) 1.33343(18) 0.2866(3) 0.0313(10) Uani 1 1 d . A .
H28A H 0.3311 1.3519 0.2451 0.038 Uiso 1 1 calc R . .
C29 C 0.4674(4) 1.34559(17) 0.3141(3) 0.0312(10) Uani 1 1 d . . .
C30 C 0.5115(4) 1.31741(19) 0.3758(3) 0.0355(11) Uani 1 1 d . A .
H30A H 0.5820 1.3250 0.3949 0.043 Uiso 1 1 calc R . .
C31 C 0.4518(4) 1.27802(18) 0.4095(3) 0.0338(11) Uani 1 1 d . . .
H31A H 0.4827 1.2595 0.4510 0.041 Uiso 1 1 calc R A .
C32 C 0.1907(4) 1.01117(18) 0.5039(2) 0.0361(11) Uani 1 1 d . . .
H32A H 0.2102 1.0462 0.5128 0.043 Uiso 1 1 calc R A .
C33 C 0.1799(3) 0.93361(17) 0.4559(2) 0.0263(9) Uani 1 1 d . . .
H33A H 0.1907 0.9046 0.4245 0.032 Uiso 1 1 calc R A .
C34 C 0.1129(3) 0.93444(17) 0.5154(2) 0.0276(10) Uani 1 1 d . A .
H34A H 0.0705 0.9067 0.5324 0.033 Uiso 1 1 calc R . .
C35 C 0.0640(5) 1.0041(2) 0.6122(2) 0.0426(13) Uani 1 1 d . . .
H35A H -0.0144 0.9994 0.6037 0.051 Uiso 1 1 calc R A .
H35B H 0.0783 1.0416 0.6183 0.051 Uiso 1 1 calc R . .
C36 C 0.1020(3) 0.97532(17) 0.6838(2) 0.0244(9) Uani 1 1 d . A .
C37 C 0.0357(4) 0.9377(2) 0.7144(2) 0.0367(12) Uani 1 1 d . . .
H37A H -0.0340 0.9317 0.6927 0.044 Uiso 1 1 calc R A .
C38 C 0.2041(4) 0.9848(2) 0.7176(3) 0.0411(13) Uani 1 1 d . . .
H38A H 0.2490 1.0107 0.6979 0.049 Uiso 1 1 calc R A .
C39 C 0.4144(3) 0.88574(17) 0.5111(2) 0.0250(9) Uani 1 1 d . . .
H39A H 0.4424 0.9178 0.5291 0.030 Uiso 1 1 calc R A .
C40 C 0.3771(4) 0.81868(17) 0.4407(2) 0.0307(10) Uani 1 1 d . . .
H40A H 0.3749 0.7953 0.3996 0.037 Uiso 1 1 calc R A .
C41 C 0.3238(4) 0.81165(17) 0.5058(2) 0.0324(11) Uani 1 1 d . A .
H41A H 0.2793 0.7833 0.5179 0.039 Uiso 1 1 calc R . .
C42 C 0.3090(4) 0.8663(2) 0.6267(2) 0.0362(11) Uani 1 1 d . . .
H42A H 0.2349 0.8530 0.6294 0.043 Uiso 1 1 calc R A .
H42B H 0.3065 0.9043 0.6334 0.043 Uiso 1 1 calc R . .
C43 C 0.1938(3) 1.11820(18) 0.1014(2) 0.0270(10) Uani 1 1 d . . .
C44 C 0.7637(4) 0.86248(17) 0.4024(2) 0.0261(9) Uani 1 1 d . . .
C45 C 0.0686(15) 0.7717(6) -0.3182(11) 0.192(11) Uani 1 1 d D . .
C46 C 0.0743(11) 0.7589(4) -0.2332(10) 0.211(10) Uani 1 1 d . . .
H46A H 0.0093 0.7714 -0.2104 0.317 Uiso 1 1 calc R . .
H46B H 0.1372 0.7758 -0.2092 0.317 Uiso 1 1 calc R . .
H46C H 0.0802 0.7213 -0.2264 0.317 Uiso 1 1 calc R . .
N15 N 0.0745(15) 0.7800(7) -0.3830(10) 0.251(10) Uani 1 1 d D . .
C15 C 0.2949(4) 0.9444(2) -0.0148(3) 0.0226(18) Uiso 0.525(6) 1 d PG A 1
H15A H 0.3617 0.9572 -0.0301 0.027 Uiso 0.525(6) 1 calc PR A 1
N5 N 0.2475(4) 0.9559(2) 0.0520(3) 0.0190(15) Uiso 0.525(6) 1 d PGD A 1
C16 C 0.1508(5) 0.9295(2) 0.0528(3) 0.040(2) Uiso 0.525(6) 1 d PG A 1
H16A H 0.1018 0.9303 0.0918 0.049 Uiso 0.525(6) 1 calc PR A 1
C17 C 0.1385(5) 0.9016(2) -0.0135(3) 0.043(3) Uiso 0.525(6) 1 d PG A 1
H17A H 0.0795 0.8800 -0.0277 0.051 Uiso 0.525(6) 1 calc PR A 1
N6 N 0.2275(4) 0.9109(2) -0.0552(3) 0.0238(16) Uiso 0.525(6) 1 d PG A 1
C18 C 0.2506(7) 0.8909(3) -0.1294(4) 0.043(3) Uani 0.525(6) 1 d PGD A 1
H18A H 0.2397 0.8530 -0.1308 0.052 Uiso 0.525(6) 1 calc PR A 1
H18B H 0.3263 0.8981 -0.1401 0.052 Uiso 0.525(6) 1 calc PR A 1
C15A C 0.2513(4) 0.9353(2) 0.0032(3) 0.032(2) Uiso 0.475(6) 1 d PG A 2
H15B H 0.3232 0.9235 0.0024 0.038 Uiso 0.475(6) 1 calc PR A 2
N5A N 0.2118(5) 0.9728(2) 0.0521(3) 0.032(2) Uiso 0.475(6) 1 d PGD A 2
C16A C 0.1015(5) 0.9791(3) 0.0347(3) 0.037(3) Uiso 0.475(6) 1 d PG A 2
H16B H 0.0547 1.0020 0.0590 0.044 Uiso 0.475(6) 1 calc PR A 2
C17A C 0.0727(4) 0.9455(3) -0.0250(3) 0.041(3) Uiso 0.475(6) 1 d PG A 2
H17B H 0.0031 0.9418 -0.0480 0.049 Uiso 0.475(6) 1 calc PR A 2
N6A N 0.1653(4) 0.91846(18) -0.0445(3) 0.033(2) Uiso 0.475(6) 1 d PG A 2
C18A C 0.1756(13) 0.8832(5) -0.1119(6) 0.057(4) Uani 0.475(6) 1 d PD A 2
H18C H 0.1154 0.8583 -0.1144 0.069 Uiso 0.475(6) 1 calc PR A 2
H18D H 0.2433 0.8634 -0.1064 0.069 Uiso 0.475(6) 1 calc PR 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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
S2 W S1 109.31(4) . .
S2 W S3 108.81(4) . .
S1 W S3 109.46(4) . .
S2 W S4 109.57(4) . .
S1 W S4 108.57(4) . .
S3 W S4 111.09(4) . .
S2 W Cu1 128.09(3) . .
S1 W Cu1 54.33(3) . .
S3 W Cu1 55.30(3) . .
S4 W Cu1 122.31(3) . .
S2 W Cu3 55.22(3) . .
S1 W Cu3 125.22(3) . .
S3 W Cu3 125.31(3) . .
S4 W Cu3 54.37(3) . .
Cu1 W Cu3 176.655(17) . .
S2 W Cu2 54.98(3) . .
S1 W Cu2 122.22(3) . .
S3 W Cu2 53.91(3) . .
S4 W Cu2 129.21(3) . .
Cu1 W Cu2 90.212(16) . .
Cu3 W Cu2 92.550(16) . .
S2 W Cu4 122.57(3) . .
S1 W Cu4 54.37(3) . .
S3 W Cu4 128.61(3) . .
S4 W Cu4 54.26(3) . .
Cu1 W Cu4 89.243(16) . .
Cu3 W Cu4 88.142(16) . .
Cu2 W Cu4 175.744(17) . .
N1 Cu1 N3 101.31(14) . .
N1 Cu1 S1 108.19(11) . .
N3 Cu1 S1 117.41(10) . .
N1 Cu1 S3 123.38(11) . .
N3 Cu1 S3 101.84(11) . .
S1 Cu1 S3 105.42(4) . .
N1 Cu1 W 138.69(10) . .
N3 Cu1 W 119.98(10) . .
S1 Cu1 W 52.86(3) . .
S3 Cu1 W 52.70(3) . .
N13 Cu2 N5A 92.3(2) . .
N13 Cu2 N5 107.21(19) . .
N5A Cu2 N5 16.8(2) . .
N13 Cu2 S3 120.82(11) . .
N5A Cu2 S3 117.19(17) . .
N5 Cu2 S3 101.93(15) . .
N13 Cu2 S2 115.30(11) . .
N5A Cu2 S2 106.08(18) . .
N5 Cu2 S2 105.33(14) . .
S3 Cu2 S2 104.51(4) . .
N13 Cu2 W 142.45(11) . .
N5A Cu2 W 124.47(18) . .
N5 Cu2 W 110.29(15) . .
S3 Cu2 W 52.55(3) . .
S2 Cu2 W 52.03(3) . .
N14 Cu4 N11 104.40(14) . .
N14 Cu4 S4 115.41(12) . .
N11 Cu4 S4 110.29(10) . .
N14 Cu4 S1 116.26(11) . .
N11 Cu4 S1 105.31(10) . .
S4 Cu4 S1 104.74(4) . .
N14 Cu4 W 137.59(11) . .
N11 Cu4 W 117.97(9) . .
S4 Cu4 W 52.54(3) . .
S1 Cu4 W 52.25(3) . .
N9 Cu3 N7 104.84(13) . .
N9 Cu3 S4 120.88(11) . .
N7 Cu3 S4 110.61(10) . .
N9 Cu3 S2 106.52(11) . .
N7 Cu3 S2 107.98(10) . .
S4 Cu3 S2 105.42(4) . .
N9 Cu3 W 132.00(10) . .
N7 Cu3 W 122.13(9) . .
S4 Cu3 W 53.02(3) . .
S2 Cu3 W 52.41(3) . .
W S1 Cu1 72.81(3) . .
W S1 Cu4 73.38(3) . .
Cu1 S1 Cu4 111.60(5) . .
W S2 Cu3 72.37(3) . .
W S2 Cu2 72.99(3) . .
Cu3 S2 Cu2 114.53(5) . .
W S4 Cu3 72.61(3) . .
W S4 Cu4 73.20(3) . .
Cu3 S4 Cu4 109.87(5) . .
W S3 Cu2 73.54(3) . .
W S3 Cu1 72.00(3) . .
Cu2 S3 Cu1 112.20(5) . .
C1 N1 C2 105.4(4) . .
C1 N1 Cu1 128.5(3) . .
C2 N1 Cu1 125.4(3) . .
C1 N2 C3 107.0(3) . .
C1 N2 C4 127.4(4) . .
C3 N2 C4 125.4(4) . .
C11 N3 C12 105.0(4) . .
C11 N3 Cu1 130.8(3) . .
C12 N3 Cu1 124.1(3) . .
C11 N4 C13 106.4(4) . .
C11 N4 C14 126.6(4) . .
C13 N4 C14 126.8(4) . .
C22 N7 C23 104.9(3) . .
C22 N7 Cu3 134.3(3) . .
C23 N7 Cu3 120.8(3) . .
C22 N8 C24 107.0(3) . .
C22 N8 C25 125.8(4) . .
C24 N8 C25 126.9(4) . .
C32 N9 C33 104.9(4) . .
C32 N9 Cu3 126.2(3) . .
C33 N9 Cu3 128.0(3) . .
C32 N10 C34 106.8(3) . .
C32 N10 C35 126.6(4) . .
C34 N10 C35 126.6(4) . .
C39 N11 C40 104.8(4) . .
C39 N11 Cu4 126.7(3) . .
C40 N11 Cu4 128.4(3) . .
C39 N12 C41 107.7(3) . .
C39 N12 C42 125.2(4) . .
C41 N12 C42 127.1(4) . .
C43 N13 Cu2 172.4(4) . .
C44 N14 Cu4 175.8(3) . .
N1 C1 N2 111.4(4) . .
C3 C2 N1 109.9(4) . .
C2 C3 N2 106.3(4) . .
N2 C4 C5 109.7(3) . .
C10 C5 C6 118.9(4) . .
C10 C5 C4 121.2(4) . .
C6 C5 C4 119.9(4) . .
C7 C6 C5 120.6(4) . .
C6 C7 C8 120.5(4) . .
C9 C8 C7 118.9(4) . .
C9 C8 C42 121.5(4) . 1_554
C7 C8 C42 119.6(4) . 1_554
C8 C9 C10 120.7(4) . .
C5 C10 C9 120.4(4) . .
N3 C11 N4 111.8(4) . .
C13 C12 N3 109.7(4) . .
C12 C13 N4 107.1(4) . .
N4 C14 C29 113.1(4) . 2_645
C20 C19 C21 118.7(5) . .
C20 C19 C18 137.2(7) . .
C21 C19 C18 103.6(7) . .
C20 C19 C18A 104.0(8) . .
C21 C19 C18A 136.2(7) . .
C18 C19 C18A 36.9(6) . .
C19 C20 C37 120.6(5) . 1_554
C38 C21 C19 121.5(5) 1_554 .
N7 C22 N8 111.7(4) . .
C24 C23 N7 109.8(4) . .
C23 C24 N8 106.6(4) . .
N8 C25 C26 113.2(3) . .
C31 C26 C27 118.6(4) . .
C31 C26 C25 120.5(4) . .
C27 C26 C25 120.9(4) . .
C26 C27 C28 121.0(4) . .
C27 C28 C29 120.3(4) . .
C30 C29 C28 118.6(4) . .
C30 C29 C14 122.8(4) . 2_655
C28 C29 C14 118.5(4) . 2_655
C31 C30 C29 120.6(4) . .
C26 C31 C30 120.9(4) . .
N9 C32 N10 112.1(4) . .
C34 C33 N9 110.0(4) . .
C33 C34 N10 106.3(4) . .
N10 C35 C36 111.0(4) . .
C37 C36 C38 119.5(4) . .
C37 C36 C35 119.6(4) . .
C38 C36 C35 120.8(4) . .
C36 C37 C20 120.0(5) . 1_556
C21 C38 C36 119.5(5) 1_556 .
N11 C39 N12 111.3(4) . .
C41 C40 N11 110.4(4) . .
C40 C41 N12 105.8(4) . .
N12 C42 C8 113.8(3) . 1_556
N13 C43 S5 179.3(4) . .
N14 C44 S6 179.2(4) . .
N15 C45 C46 173(2) . .
N6 C15 N5 108.0 . .
C16 N5 C15 108.0 . .
C16 N5 Cu2 122.5(3) . .
C15 N5 Cu2 129.3(3) . .
N5 C16 C17 108.0 . .
N6 C17 C16 108.0 . .
C17 N6 C15 108.0 . .
C17 N6 C18 128.5(5) . .
C15 N6 C18 123.5(5) . .
N6 C18 C19 109.4(6) . .
N6A C15A N5A 108.0 . .
C15A N5A C16A 108.0 . .
C15A N5A Cu2 125.8(3) . .
C16A N5A Cu2 126.1(3) . .
C17A C16A N5A 108.0 . .
C16A C17A N6A 108.0 . .
C15A N6A C17A 108.0 . .
C15A N6A C18A 125.0(6) . .
C17A N6A C18A 126.4(6) . .
N6A C18A C19 110.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W S2 2.2298(10) .
W S1 2.2337(10) .
W S3 2.2389(10) .
W S4 2.2447(10) .
W Cu1 2.6766(5) .
W Cu3 2.6817(5) .
W Cu2 2.7046(5) .
W Cu4 2.7070(5) .
Cu1 N1 2.010(3) .
Cu1 N3 2.053(4) .
Cu1 S1 2.2762(11) .
Cu1 S3 2.3138(12) .
Cu2 N13 1.969(4) .
Cu2 N5A 2.035(5) .
Cu2 N5 2.104(5) .
Cu2 S3 2.2791(12) .
Cu2 S2 2.3164(11) .
Cu4 N14 1.967(4) .
Cu4 N11 2.067(3) .
Cu4 S4 2.2952(12) .
Cu4 S1 2.2961(11) .
Cu3 N9 2.014(3) .
Cu3 N7 2.040(3) .
Cu3 S4 2.2840(12) .
Cu3 S2 2.3111(11) .
S5 C43 1.642(5) .
S6 C44 1.637(5) .
N1 C1 1.319(5) .
N1 C2 1.370(5) .
N2 C1 1.343(5) .
N2 C3 1.368(5) .
N2 C4 1.475(5) .
N3 C11 1.318(5) .
N3 C12 1.376(6) .
N4 C11 1.342(5) .
N4 C13 1.364(6) .
N4 C14 1.458(6) .
N7 C22 1.315(5) .
N7 C23 1.388(5) .
N8 C22 1.348(5) .
N8 C24 1.364(5) .
N8 C25 1.462(5) .
N9 C32 1.323(5) .
N9 C33 1.372(5) .
N10 C32 1.340(6) .
N10 C34 1.370(6) .
N10 C35 1.467(5) .
N11 C39 1.326(5) .
N11 C40 1.369(5) .
N12 C39 1.336(5) .
N12 C41 1.361(5) .
N12 C42 1.475(5) .
N13 C43 1.152(5) .
N14 C44 1.153(5) .
C2 C3 1.348(6) .
C4 C5 1.508(5) .
C5 C10 1.375(6) .
C5 C6 1.385(6) .
C6 C7 1.381(6) .
C7 C8 1.382(6) .
C8 C9 1.374(6) .
C8 C42 1.508(6) 1_554
C9 C10 1.392(6) .
C12 C13 1.337(7) .
C14 C29 1.518(6) 2_645
C19 C20 1.370(9) .
C19 C21 1.371(9) .
C19 C18 1.530(9) .
C19 C18A 1.615(11) .
C20 C37 1.379(7) 1_554
C21 C38 1.369(8) 1_554
C23 C24 1.344(6) .
C25 C26 1.518(6) .
C26 C31 1.377(6) .
C26 C27 1.382(6) .
C27 C28 1.383(6) .
C28 C29 1.388(6) .
C29 C30 1.384(6) .
C29 C14 1.518(6) 2_655
C30 C31 1.383(6) .
C33 C34 1.355(6) .
C35 C36 1.505(6) .
C36 C37 1.375(6) .
C36 C38 1.379(6) .
C37 C20 1.379(7) 1_556
C38 C21 1.369(8) 1_556
C40 C41 1.350(6) .
C42 C8 1.508(6) 1_556
C45 N15 1.159(10) .
C45 C46 1.52(2) .
C15 N6 1.359(4) .
C15 N5 1.359(4) .
N5 C16 1.359(4) .
C16 C17 1.359(4) .
C17 N6 1.359(4) .
N6 C18 1.432(9) .
C15A N6A 1.380(3) .
C15A N5A 1.380(3) .
N5A C16A 1.380(3) .
C16A C17A 1.380(3) .
C17A N6A 1.380(3) .
N6A C18A 1.488(13) .
