#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:36:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179538 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500758.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_4500758
loop_
_publ_author_name
'Han, Yi'
'Zhang, Zhenhua'
'Liu, Yanyan'
'Niu, Yunyin'
'Ding, Degang'
'Wu, Benlai'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 External Template-Assisted Self-Assembly:Design and Synthesis of
 4,4′-bipy-Based Mo(W)/Cu/S Heterothiometallic Polymeric Clusters
 Directed by 1,1′-Bis(pyridinium)methylene Cation
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3448
_journal_paper_doi               10.1021/cg200250m
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C35 H41 Cu3 N9 O4 S4 W'
_chemical_formula_weight         1154.48
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.0230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.669(3)
_cell_length_b                   9.7097(7)
_cell_length_c                   24.7394(19)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.37
_cell_volume                     9435.3(12)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34958
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.985
_exptl_absorpt_correction_T_max  0.3810
_exptl_absorpt_correction_T_min  0.2507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4568
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8775
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0358
_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)+(0.0664P)²+42.4607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                7218
_reflns_number_total             8775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200250m_si_002.cif
_cod_data_source_block           4
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        9435.4(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500758
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N7 N 0.3506(4) 0.1770(15) 0.7031(6) 0.146(6) Uani 0.494(8) 1 d PDU A 1
O2 O 0.3802(5) 0.0860(18) 0.6524(7) 0.171(7) Uani 0.494(8) 1 d PDU A 1
C27 C 0.3542(6) 0.0932(18) 0.6644(8) 0.149(6) Uani 0.494(8) 1 d PDU A 1
H27 H 0.3360 0.0381 0.6460 0.179 Uiso 0.494(8) 1 calc PR A 1
C28 C 0.3185(5) 0.190(3) 0.7197(10) 0.157(7) Uani 0.494(8) 1 d PDU A 1
H28A H 0.3140 0.2857 0.7247 0.235 Uiso 0.494(8) 1 calc PR A 1
H28B H 0.3204 0.1418 0.7543 0.235 Uiso 0.494(8) 1 calc PR A 1
H28C H 0.3002 0.1515 0.6911 0.235 Uiso 0.494(8) 1 calc PR A 1
C29 C 0.3792(6) 0.264(2) 0.7319(10) 0.165(8) Uani 0.494(8) 1 d PDU A 1
H29A H 0.3762 0.2909 0.7676 0.247 Uiso 0.494(8) 1 calc PR A 1
H29B H 0.3801 0.3440 0.7098 0.247 Uiso 0.494(8) 1 calc PR A 1
H29C H 0.4000 0.2126 0.7372 0.247 Uiso 0.494(8) 1 calc PR A 1
O4 O 0.9741(4) -0.1021(16) 0.3019(7) 0.163(6) Uani 0.506(8) 1 d PDU A 2
N9 N 0.9717(3) 0.0537(12) 0.3624(5) 0.095(4) Uani 0.506(8) 1 d PDU A 2
C33 C 0.9861(4) -0.0475(16) 0.3444(7) 0.113(5) Uani 0.506(8) 1 d PDU A 2
H33 H 1.0070 -0.0786 0.3661 0.135 Uiso 0.506(8) 1 calc PR A 2
C34 C 0.9387(4) 0.104(2) 0.3287(8) 0.125(8) Uani 0.506(8) 1 d PDU A 2
H34A H 0.9356 0.0774 0.2904 0.187 Uiso 0.506(8) 1 calc PR A 2
H34B H 0.9381 0.2031 0.3310 0.187 Uiso 0.506(8) 1 calc PR A 2
H34C H 0.9207 0.0661 0.3428 0.187 Uiso 0.506(8) 1 calc PR A 2
C35 C 0.9866(5) 0.1224(19) 0.4159(7) 0.118(7) Uani 0.506(8) 1 d PDU A 2
H35A H 0.9727 0.1052 0.4411 0.177 Uiso 0.506(8) 1 calc PR A 2
H35B H 0.9878 0.2197 0.4098 0.177 Uiso 0.506(8) 1 calc PR A 2
H35C H 1.0091 0.0872 0.4317 0.177 Uiso 0.506(8) 1 calc PR A 2
W1 W 0.089914(5) 0.88256(2) 0.460930(10) 0.04167(9) Uani 1 1 d . . .
Cu1 Cu 0.145382(19) 0.79089(8) 0.53899(3) 0.05119(19) Uani 1 1 d . . .
Cu2 Cu 0.107658(17) 1.14553(7) 0.49028(3) 0.04452(17) Uani 1 1 d . . .
Cu3 Cu 0.130640(18) 0.89590(7) 0.39129(3) 0.04460(17) Uani 1 1 d . . .
S1 S 0.10779(4) 0.96180(15) 0.54943(6) 0.0512(4) Uani 1 1 d . . .
S2 S 0.09164(4) 1.05704(14) 0.40089(6) 0.0448(3) Uani 1 1 d . . .
S3 S 0.12569(4) 0.71475(14) 0.44859(7) 0.0491(3) Uani 1 1 d . . .
S4 S 0.26118(5) 0.9205(2) 0.61019(11) 0.0858(6) Uani 1 1 d . . .
O1 O 0.04913(11) 0.8183(5) 0.4481(2) 0.0741(14) Uani 1 1 d . . .
N1 N 0.19454(14) 0.8279(6) 0.5688(2) 0.0606(14) Uani 1 1 d . . .
N2 N 0.13870(15) 0.6278(5) 0.5917(2) 0.0568(13) Uani 1 1 d . . .
N3 N 0.13076(13) 0.1827(6) 0.8145(2) 0.0536(12) Uani 1 1 d . . .
N4 N 0.07049(12) 1.2843(5) 0.4991(2) 0.0530(13) Uani 1 1 d . . .
N5 N 0.15301(11) 1.2469(5) 0.5124(2) 0.0447(11) Uani 1 1 d . . .
N6 N 0.31996(11) 1.5251(5) 0.58240(19) 0.0450(11) Uani 1 1 d . . .
C1 C 0.10923(19) 0.6016(7) 0.6037(3) 0.070(2) Uani 1 1 d . . .
H1 H 0.0900 0.6497 0.5844 0.084 Uiso 1 1 calc R . .
C2 C 0.10581(18) 0.5048(7) 0.6440(3) 0.0678(19) Uani 1 1 d . . .
H2 H 0.0847 0.4893 0.6508 0.081 Uiso 1 1 calc R . .
C3 C 0.13425(17) 0.4323(7) 0.6736(3) 0.0547(15) Uani 1 1 d . . .
C4 C 0.16439(18) 0.4564(7) 0.6592(3) 0.0660(19) Uani 1 1 d . . .
H4 H 0.1838 0.4065 0.6763 0.079 Uiso 1 1 calc R . .
C5 C 0.16576(18) 0.5543(7) 0.6194(3) 0.0647(18) Uani 1 1 d . . .
H5 H 0.1865 0.5700 0.6113 0.078 Uiso 1 1 calc R . .
C6 C 0.10426(18) 0.1958(8) 0.7718(3) 0.0684(19) Uani 1 1 d . . .
H6 H 0.0842 0.1512 0.7730 0.082 Uiso 1 1 calc R . .
C7 C 0.10440(19) 0.2728(8) 0.7247(3) 0.075(2) Uani 1 1 d . . .
H7 H 0.0848 0.2781 0.6954 0.090 Uiso 1 1 calc R . .
C8 C 0.13295(17) 0.3405(7) 0.7211(3) 0.0553(15) Uani 1 1 d . . .
C9 C 0.1611(2) 0.3213(11) 0.7635(4) 0.100(3) Uani 1 1 d . . .
H9 H 0.1818 0.3594 0.7618 0.120 Uiso 1 1 calc R . .
C10 C 0.1588(2) 0.2442(11) 0.8094(4) 0.103(3) Uani 1 1 d . . .
H10 H 0.1784 0.2349 0.8386 0.123 Uiso 1 1 calc R . .
C11 C 0.0484(2) 1.2531(9) 0.5278(4) 0.101(3) Uani 1 1 d . . .
H11 H 0.0517 1.1719 0.5484 0.121 Uiso 1 1 calc R . .
C12 C 0.0205(2) 1.3339(9) 0.5290(5) 0.114(4) Uani 1 1 d . . .
H12 H 0.0055 1.3052 0.5494 0.137 Uiso 1 1 calc R . .
C13 C 0.01501(14) 1.4554(6) 0.5004(3) 0.0508(14) Uani 1 1 d . . .
C14 C 0.03937(18) 1.4920(7) 0.4749(4) 0.080(2) Uani 1 1 d . . .
H14 H 0.0380 1.5768 0.4569 0.096 Uiso 1 1 calc R . .
C15 C 0.06604(19) 1.4052(7) 0.4754(4) 0.080(3) Uani 1 1 d . . .
H15 H 0.0822 1.4348 0.4573 0.097 Uiso 1 1 calc R . .
C16 C 0.16019(15) 1.3601(6) 0.4882(3) 0.0540(15) Uani 1 1 d . . .
H16 H 0.1428 1.4015 0.4612 0.065 Uiso 1 1 calc R . .
C17 C 0.19227(15) 1.4215(6) 0.5006(3) 0.0544(15) Uani 1 1 d . . .
H17 H 0.1961 1.5002 0.4817 0.065 Uiso 1 1 calc R . .
C18 C 0.21840(14) 1.3626(5) 0.5418(2) 0.0431(12) Uani 1 1 d . . .
C19 C 0.21056(15) 1.2474(7) 0.5686(3) 0.0582(16) Uani 1 1 d . . .
H19 H 0.2271 1.2060 0.5971 0.070 Uiso 1 1 calc R . .
C20 C 0.17807(15) 1.1941(7) 0.5529(3) 0.0571(16) Uani 1 1 d . . .
H20 H 0.1734 1.1166 0.5716 0.069 Uiso 1 1 calc R . .
C21 C 0.29310(15) 1.6029(6) 0.5588(3) 0.0494(14) Uani 1 1 d . . .
H21 H 0.2970 1.6942 0.5510 0.059 Uiso 1 1 calc R . .
C22 C 0.26044(15) 1.5570(6) 0.5455(3) 0.0502(14) Uani 1 1 d . . .
H22 H 0.2427 1.6168 0.5296 0.060 Uiso 1 1 calc R . .
C23 C 0.25340(14) 1.4192(6) 0.5559(2) 0.0427(12) Uani 1 1 d . . .
C24 C 0.28139(15) 1.3376(6) 0.5788(3) 0.0548(15) Uani 1 1 d . . .
H24 H 0.2784 1.2449 0.5858 0.066 Uiso 1 1 calc R . .
C25 C 0.31362(16) 1.3934(6) 0.5914(3) 0.0572(16) Uani 1 1 d . . .
H25 H 0.3320 1.3362 0.6071 0.069 Uiso 1 1 calc R . .
C26 C 0.2219(2) 0.8653(7) 0.5855(3) 0.0634(18) Uani 1 1 d . . .
C30 C 1.0068(6) 0.451(2) 0.6686(6) 0.331(7) Uani 1 1 d DU . .
H30 H 1.0105 0.3578 0.6649 0.397 Uiso 1 1 calc R . .
C31 C 0.9509(6) 0.394(2) 0.6788(10) 0.335(9) Uani 1 1 d DU . .
H31A H 0.9313 0.4105 0.6482 0.502 Uiso 1 1 calc R . .
H31B H 0.9448 0.4065 0.7135 0.502 Uiso 1 1 calc R . .
H31C H 0.9588 0.3017 0.6768 0.502 Uiso 1 1 calc R . .
C32 C 0.9712(6) 0.639(2) 0.6821(12) 0.342(9) Uani 1 1 d DU . .
H32A H 0.9878 0.6926 0.6702 0.513 Uiso 1 1 calc R . .
H32B H 0.9724 0.6587 0.7206 0.513 Uiso 1 1 calc R . .
H32C H 0.9489 0.6612 0.6594 0.513 Uiso 1 1 calc R . .
C36 C 0.2622(4) 0.3505(19) 0.7540(8) 0.320(17) Uani 1 1 d DU . .
H36 H 0.2690 0.2925 0.7848 0.384 Uiso 1 1 calc R . .
C37 C 0.2668(6) 0.556(2) 0.7034(8) 0.294(12) Uani 1 1 d DU . .
H37A H 0.2462 0.5196 0.6789 0.442 Uiso 1 1 calc R . .
H37B H 0.2842 0.5599 0.6837 0.442 Uiso 1 1 calc R . .
H37C H 0.2625 0.6463 0.7154 0.442 Uiso 1 1 calc R . .
C38 C 0.3070(4) 0.510(2) 0.7978(7) 0.271(11) Uani 1 1 d DU . .
H38A H 0.3031 0.4859 0.8332 0.406 Uiso 1 1 calc R . .
H38B H 0.3094 0.6085 0.7959 0.406 Uiso 1 1 calc R . .
H38C H 0.3274 0.4665 0.7938 0.406 Uiso 1 1 calc R . .
N8 N 0.9779(5) 0.4915(19) 0.6760(5) 0.324(7) Uani 1 1 d DU . .
N10 N 0.2779(3) 0.4648(13) 0.7525(5) 0.188(5) Uani 1 1 d DU . .
O3 O 1.0281(4) 0.530(2) 0.6664(7) 0.318(7) Uani 1 1 d DU . .
O5 O 0.2391(3) 0.3196(13) 0.7164(5) 0.209(5) Uani 1 1 d DU . .
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'
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'
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
C27 N7 C29 119.6(13) . .
C27 N7 C28 122.7(13) . .
C29 N7 C28 117.7(12) . .
O2 C27 N7 120.5(17) . .
O2 C27 H27 119.8 . .
N7 C27 H27 119.8 . .
N7 C28 H28A 109.5 . .
N7 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N7 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N7 C29 H29A 109.5 . .
N7 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N7 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C33 N9 C35 122.9(12) . .
C33 N9 C34 119.6(12) . .
C35 N9 C34 117.5(12) . .
O4 C33 N9 122.7(17) . .
O4 C33 H33 118.7 . .
N9 C33 H33 118.7 . .
N9 C34 H34A 109.5 . .
N9 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N9 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N9 C35 H35A 109.5 . .
N9 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N9 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O1 W1 S1 110.8(2) . .
O1 W1 S3 109.71(18) . .
S1 W1 S3 108.70(6) . .
O1 W1 S2 109.98(17) . .
S1 W1 S2 108.92(5) . .
S3 W1 S2 108.69(5) . .
O1 W1 Cu3 128.6(2) . .
S1 W1 Cu3 120.61(4) . .
S3 W1 Cu3 54.66(4) . .
S2 W1 Cu3 54.14(4) . .
O1 W1 Cu2 124.68(17) . .
S1 W1 Cu2 54.57(4) . .
S3 W1 Cu2 125.60(4) . .
S2 W1 Cu2 54.40(4) . .
Cu3 W1 Cu2 87.74(2) . .
O1 W1 Cu1 126.59(17) . .
S1 W1 Cu1 54.65(4) . .
S3 W1 Cu1 54.05(4) . .
S2 W1 Cu1 123.42(4) . .
Cu3 W1 Cu1 86.28(2) . .
Cu2 W1 Cu1 90.22(2) . .
N1 Cu1 N2 100.7(2) . .
N1 Cu1 S3 119.10(18) . .
N2 Cu1 S3 107.00(16) . .
N1 Cu1 S1 117.47(18) . .
N2 Cu1 S1 105.88(15) . .
S3 Cu1 S1 105.42(6) . .
N1 Cu1 W1 141.32(17) . .
N2 Cu1 W1 117.99(16) . .
S3 Cu1 W1 52.81(4) . .
S1 Cu1 W1 52.61(4) . .
N5 Cu2 N4 106.92(19) . .
N5 Cu2 S2 116.72(14) . .
N4 Cu2 S2 108.09(16) . .
N5 Cu2 S1 110.48(14) . .
N4 Cu2 S1 108.47(15) . .
S2 Cu2 S1 105.92(6) . .
N5 Cu2 W1 133.58(13) . .
N4 Cu2 W1 119.36(14) . .
S2 Cu2 W1 53.13(4) . .
S1 Cu2 W1 52.84(4) . .
N3 Cu3 N6 101.10(19) 6_565 7_576
N3 Cu3 S2 121.37(15) 6_565 .
N6 Cu3 S2 110.69(13) 7_576 .
N3 Cu3 S3 107.94(16) 6_565 .
N6 Cu3 S3 108.62(14) 7_576 .
S2 Cu3 S3 106.59(6) . .
N3 Cu3 W1 136.65(15) 6_565 .
N6 Cu3 W1 121.38(13) 7_576 .
S2 Cu3 W1 53.53(4) . .
S3 Cu3 W1 53.17(4) . .
W1 S1 Cu2 72.59(5) . .
W1 S1 Cu1 72.74(5) . .
Cu2 S1 Cu1 112.11(6) . .
W1 S2 Cu3 72.32(4) . .
W1 S2 Cu2 72.47(5) . .
Cu3 S2 Cu2 108.92(6) . .
W1 S3 Cu1 73.14(5) . .
W1 S3 Cu3 72.17(4) . .
Cu1 S3 Cu3 106.87(6) . .
C26 N1 Cu1 171.9(6) . .
C1 N2 C5 116.8(5) . .
C1 N2 Cu1 123.2(4) . .
C5 N2 Cu1 119.6(5) . .
C6 N3 C10 115.5(6) . .
C6 N3 Cu3 126.0(4) . 6_566
C10 N3 Cu3 117.8(5) . 6_566
C15 N4 C11 114.6(5) . .
C15 N4 Cu2 123.8(4) . .
C11 N4 Cu2 121.6(4) . .
C16 N5 C20 116.4(5) . .
C16 N5 Cu2 124.8(4) . .
C20 N5 Cu2 118.7(4) . .
C21 N6 C25 116.4(5) . .
C21 N6 Cu3 122.8(4) . 7_576
C25 N6 Cu3 120.7(4) . 7_576
N2 C1 C2 123.2(6) . .
N2 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 119.5(7) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C4 C3 C2 116.7(6) . .
C4 C3 C8 121.4(6) . .
C2 C3 C8 121.7(6) . .
C5 C4 C3 120.2(6) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N2 C5 C4 123.4(6) . .
N2 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
N3 C6 C7 123.4(6) . .
N3 C6 H6 118.3 . .
C7 C6 H6 118.3 . .
C8 C7 C6 120.4(6) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C9 C8 C7 116.7(6) . .
C9 C8 C3 120.0(6) . .
C7 C8 C3 123.3(6) . .
C8 C9 C10 119.3(7) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
N3 C10 C9 124.4(7) . .
N3 C10 H10 117.8 . .
C9 C10 H10 117.8 . .
N4 C11 C12 123.9(7) . .
N4 C11 H11 118.1 . .
C12 C11 H11 118.1 . .
C13 C12 C11 120.3(7) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C14 C13 C12 115.3(6) . .
C14 C13 C13 122.4(7) . 5_586
C12 C13 C13 122.2(7) . 5_586
C13 C14 C15 120.5(6) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
N4 C15 C14 125.0(6) . .
N4 C15 H15 117.5 . .
C14 C15 H15 117.5 . .
N5 C16 C17 124.1(6) . .
N5 C16 H16 118.0 . .
C17 C16 H16 118.0 . .
C18 C17 C16 118.7(6) . .
C18 C17 H17 120.7 . .
C16 C17 H17 120.7 . .
C19 C18 C17 117.2(5) . .
C19 C18 C23 121.0(5) . .
C17 C18 C23 121.7(5) . .
C20 C19 C18 119.5(6) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
N5 C20 C19 124.0(6) . .
N5 C20 H20 118.0 . .
C19 C20 H20 118.0 . .
N6 C21 C22 124.1(5) . .
N6 C21 H21 118.0 . .
C22 C21 H21 118.0 . .
C21 C22 C23 120.0(5) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C24 C23 C22 115.8(5) . .
C24 C23 C18 121.5(5) . .
C22 C23 C18 122.6(5) . .
C25 C24 C23 120.1(6) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
N6 C25 C24 123.5(6) . .
N6 C25 H25 118.2 . .
C24 C25 H25 118.2 . .
N1 C26 S4 179.1(7) . .
O3 C30 N8 121.7(18) . .
O3 C30 H30 119.1 . .
N8 C30 H30 119.1 . .
N8 C31 H31A 109.5 . .
N8 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N8 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N8 C32 H32A 109.5 . .
N8 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N8 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O5 C36 N10 119.9(17) . .
O5 C36 H36 120.1 . .
N10 C36 H36 120.1 . .
N10 C37 H37A 109.5 . .
N10 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N10 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N10 C38 H38A 109.5 . .
N10 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N10 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C30 N8 C31 122.1(13) . .
C30 N8 C32 120.4(13) . .
C31 N8 C32 117.4(12) . .
C36 N10 C38 123.0(12) . .
C36 N10 C37 119.4(12) . .
C38 N10 C37 117.6(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N7 C27 1.292(16) .
N7 C29 1.463(11) .
N7 C28 1.471(11) .
O2 C27 1.171(16) .
C27 H27 0.9300 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
O4 C33 1.165(16) .
N9 C33 1.281(16) .
N9 C35 1.466(11) .
N9 C34 1.471(11) .
C33 H33 0.9300 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
W1 O1 1.723(4) .
W1 S1 2.2559(16) .
W1 S3 2.2572(14) .
W1 S2 2.2661(14) .
W1 Cu3 2.6848(7) .
W1 Cu2 2.7011(7) .
W1 Cu1 2.7114(8) .
Cu1 N1 1.976(6) .
Cu1 N2 2.114(5) .
Cu1 S3 2.2936(17) .
Cu1 S1 2.3158(16) .
Cu2 N5 2.036(4) .
Cu2 N4 2.078(4) .
Cu2 S2 2.3034(17) .
Cu2 S1 2.3065(16) .
Cu3 N3 2.047(5) 6_565
Cu3 N6 2.091(5) 7_576
Cu3 S2 2.2837(15) .
Cu3 S3 2.3005(16) .
S4 C26 1.644(9) .
N1 C26 1.142(9) .
N2 C1 1.332(9) .
N2 C5 1.341(8) .
N3 C6 1.306(8) .
N3 C10 1.324(9) .
N3 Cu3 2.047(5) 6_566
N4 C15 1.304(8) .
N4 C11 1.316(8) .
N5 C16 1.321(7) .
N5 C20 1.331(7) .
N6 C21 1.332(7) .
N6 C25 1.335(8) .
N6 Cu3 2.091(5) 7_576
C1 C2 1.402(9) .
C1 H1 0.9300 .
C2 C3 1.390(9) .
C2 H2 0.9300 .
C3 C4 1.383(9) .
C3 C8 1.486(8) .
C4 C5 1.380(9) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.386(9) .
C6 H6 0.9300 .
C7 C8 1.357(9) .
C7 H7 0.9300 .
C8 C9 1.349(10) .
C9 C10 1.383(10) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.386(9) .
C11 H11 0.9300 .
C12 C13 1.364(10) .
C12 H12 0.9300 .
C13 C14 1.353(9) .
C13 C13 1.492(10) 5_586
C14 C15 1.372(9) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.394(8) .
C16 H16 0.9300 .
C17 C18 1.390(8) .
C17 H17 0.9300 .
C18 C19 1.380(8) .
C18 C23 1.481(8) .
C19 C20 1.378(8) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.358(8) .
C21 H21 0.9300 .
C22 C23 1.405(8) .
C22 H22 0.9300 .
C23 C24 1.382(8) .
C24 C25 1.377(9) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C30 O3 1.165(16) .
C30 N8 1.293(16) .
C30 H30 0.9300 .
C31 N8 1.466(11) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 N8 1.471(11) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C36 O5 1.176(16) .
C36 N10 1.286(16) .
C36 H36 0.9300 .
C37 N10 1.475(11) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 N10 1.469(10) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C29 N7 C27 O2 0.1(4) . .
C28 N7 C27 O2 179.9(4) . .
C35 N9 C33 O4 179.7(4) . .
C34 N9 C33 O4 0.1(4) . .
O1 W1 Cu1 N1 -179.4(4) . .
S1 W1 Cu1 N1 -88.5(3) . .
S3 W1 Cu1 N1 91.7(3) . .
S2 W1 Cu1 N1 1.9(3) . .
Cu3 W1 Cu1 N1 43.7(3) . .
Cu2 W1 Cu1 N1 -44.1(3) . .
O1 W1 Cu1 N2 -1.8(3) . .
S1 W1 Cu1 N2 89.07(17) . .
S3 W1 Cu1 N2 -90.70(17) . .
S2 W1 Cu1 N2 179.54(17) . .
Cu3 W1 Cu1 N2 -138.72(17) . .
Cu2 W1 Cu1 N2 133.55(17) . .
O1 W1 Cu1 S3 88.9(2) . .
S1 W1 Cu1 S3 179.78(7) . .
S2 W1 Cu1 S3 -89.76(7) . .
Cu3 W1 Cu1 S3 -48.02(5) . .
Cu2 W1 Cu1 S3 -135.74(5) . .
O1 W1 Cu1 S1 -90.9(2) . .
S3 W1 Cu1 S1 -179.78(7) . .
S2 W1 Cu1 S1 90.47(7) . .
Cu3 W1 Cu1 S1 132.20(5) . .
Cu2 W1 Cu1 S1 44.48(5) . .
O1 W1 Cu2 N5 175.5(3) . .
S1 W1 Cu2 N5 83.4(2) . .
S3 W1 Cu2 N5 -5.2(2) . .
S2 W1 Cu2 N5 -93.6(2) . .
Cu3 W1 Cu2 N5 -47.42(19) . .
Cu1 W1 Cu2 N5 38.85(19) . .
O1 W1 Cu2 N4 0.4(3) . .
S1 W1 Cu2 N4 -91.71(18) . .
S3 W1 Cu2 N4 179.75(18) . .
S2 W1 Cu2 N4 91.34(18) . .
Cu3 W1 Cu2 N4 137.49(18) . .
Cu1 W1 Cu2 N4 -136.24(18) . .
O1 W1 Cu2 S2 -90.9(2) . .
S1 W1 Cu2 S2 176.95(6) . .
S3 W1 Cu2 S2 88.41(7) . .
Cu3 W1 Cu2 S2 46.15(5) . .
Cu1 W1 Cu2 S2 132.42(5) . .
O1 W1 Cu2 S1 92.1(2) . .
S3 W1 Cu2 S1 -88.54(7) . .
S2 W1 Cu2 S1 -176.95(6) . .
Cu3 W1 Cu2 S1 -130.80(5) . .
Cu1 W1 Cu2 S1 -44.53(5) . .
O1 W1 Cu3 N3 -11.4(3) . 6_565
S1 W1 Cu3 N3 168.7(2) . 6_565
S3 W1 Cu3 N3 76.5(2) . 6_565
S2 W1 Cu3 N3 -99.2(2) . 6_565
Cu2 W1 Cu3 N3 -145.6(2) . 6_565
Cu1 W1 Cu3 N3 124.1(2) . 6_565
O1 W1 Cu3 N6 -178.5(3) . 7_576
S1 W1 Cu3 N6 1.53(16) . 7_576
S3 W1 Cu3 N6 -90.60(16) . 7_576
S2 W1 Cu3 N6 93.66(16) . 7_576
Cu2 W1 Cu3 N6 47.31(16) . 7_576
Cu1 W1 Cu3 N6 -43.06(16) . 7_576
O1 W1 Cu3 S2 87.9(2) . .
S1 W1 Cu3 S2 -92.13(6) . .
S3 W1 Cu3 S2 175.74(7) . .
Cu2 W1 Cu3 S2 -46.35(5) . .
Cu1 W1 Cu3 S2 -136.72(5) . .
O1 W1 Cu3 S3 -87.9(2) . .
S1 W1 Cu3 S3 92.13(7) . .
S2 W1 Cu3 S3 -175.74(7) . .
Cu2 W1 Cu3 S3 137.91(5) . .
Cu1 W1 Cu3 S3 47.54(5) . .
O1 W1 S1 Cu2 -118.48(17) . .
S3 W1 S1 Cu2 120.89(5) . .
S2 W1 S1 Cu2 2.62(6) . .
Cu3 W1 S1 Cu2 61.51(5) . .
Cu1 W1 S1 Cu2 120.70(5) . .
O1 W1 S1 Cu1 120.82(17) . .
S3 W1 S1 Cu1 0.19(6) . .
S2 W1 S1 Cu1 -118.08(5) . .
Cu3 W1 S1 Cu1 -59.20(5) . .
Cu2 W1 S1 Cu1 -120.70(5) . .
N5 Cu2 S1 W1 -129.81(14) . .
N4 Cu2 S1 W1 113.29(16) . .
S2 Cu2 S1 W1 -2.53(5) . .
N5 Cu2 S1 Cu1 -67.40(16) . .
N4 Cu2 S1 Cu1 175.71(17) . .
S2 Cu2 S1 Cu1 59.88(8) . .
W1 Cu2 S1 Cu1 62.41(6) . .
N1 Cu1 S1 W1 135.23(19) . .
N2 Cu1 S1 W1 -113.37(17) . .
S3 Cu1 S1 W1 -0.18(6) . .
N1 Cu1 S1 Cu2 72.9(2) . .
N2 Cu1 S1 Cu2 -175.70(17) . .
S3 Cu1 S1 Cu2 -62.51(9) . .
W1 Cu1 S1 Cu2 -62.33(6) . .
O1 W1 S2 Cu3 -123.8(2) . .
S1 W1 S2 Cu3 114.61(5) . .
S3 W1 S2 Cu3 -3.66(6) . .
Cu2 W1 S2 Cu3 117.24(5) . .
Cu1 W1 S2 Cu3 55.05(5) . .
O1 W1 S2 Cu2 119.0(2) . .
S1 W1 S2 Cu2 -2.62(6) . .
S3 W1 S2 Cu2 -120.90(5) . .
Cu3 W1 S2 Cu2 -117.24(5) . .
Cu1 W1 S2 Cu2 -62.19(5) . .
N3 Cu3 S2 W1 127.48(19) 6_565 .
N6 Cu3 S2 W1 -114.40(14) 7_576 .
S3 Cu3 S2 W1 3.55(6) . .
N3 Cu3 S2 Cu2 -168.85(19) 6_565 .
N6 Cu3 S2 Cu2 -50.73(15) 7_576 .
S3 Cu3 S2 Cu2 67.22(7) . .
W1 Cu3 S2 Cu2 63.67(5) . .
N5 Cu2 S2 W1 125.95(15) . .
N4 Cu2 S2 W1 -113.56(14) . .
S1 Cu2 S2 W1 2.52(5) . .
N5 Cu2 S2 Cu3 62.37(16) . .
N4 Cu2 S2 Cu3 -177.15(15) . .
S1 Cu2 S2 Cu3 -61.06(7) . .
W1 Cu2 S2 Cu3 -63.58(5) . .
O1 W1 S3 Cu1 -121.5(2) . .
S1 W1 S3 Cu1 -0.19(6) . .
S2 W1 S3 Cu1 118.22(5) . .
Cu3 W1 S3 Cu1 114.58(5) . .
Cu2 W1 S3 Cu1 59.12(6) . .
O1 W1 S3 Cu3 123.9(2) . .
S1 W1 S3 Cu3 -114.77(5) . .
S2 W1 S3 Cu3 3.64(6) . .
Cu2 W1 S3 Cu3 -55.46(6) . .
Cu1 W1 S3 Cu3 -114.58(5) . .
N1 Cu1 S3 W1 -134.4(2) . .
N2 Cu1 S3 W1 112.59(16) . .
S1 Cu1 S3 W1 0.18(6) . .
N1 Cu1 S3 Cu3 -69.6(2) . .
N2 Cu1 S3 Cu3 177.36(16) . .
S1 Cu1 S3 Cu3 64.96(7) . .
W1 Cu1 S3 Cu3 64.77(5) . .
N3 Cu3 S3 W1 -135.44(15) 6_565 .
N6 Cu3 S3 W1 115.73(13) 7_576 .
S2 Cu3 S3 W1 -3.57(6) . .
N3 Cu3 S3 Cu1 159.14(16) 6_565 .
N6 Cu3 S3 Cu1 50.31(14) 7_576 .
S2 Cu3 S3 Cu1 -68.99(7) . .
W1 Cu3 S3 Cu1 -65.42(5) . .
N2 Cu1 N1 C26 -137(4) . .
S3 Cu1 N1 C26 106(4) . .
S1 Cu1 N1 C26 -23(4) . .
W1 Cu1 N1 C26 40(4) . .
N1 Cu1 N2 C1 152.9(6) . .
S3 Cu1 N2 C1 -82.0(6) . .
S1 Cu1 N2 C1 30.1(6) . .
W1 Cu1 N2 C1 -25.6(6) . .
N1 Cu1 N2 C5 -20.2(6) . .
S3 Cu1 N2 C5 104.9(5) . .
S1 Cu1 N2 C5 -143.0(5) . .
W1 Cu1 N2 C5 161.3(5) . .
N5 Cu2 N4 C15 54.2(7) . .
S2 Cu2 N4 C15 -72.2(7) . .
S1 Cu2 N4 C15 173.4(6) . .
W1 Cu2 N4 C15 -129.5(6) . .
N5 Cu2 N4 C11 -128.8(7) . .
S2 Cu2 N4 C11 104.7(7) . .
S1 Cu2 N4 C11 -9.7(8) . .
W1 Cu2 N4 C11 47.5(8) . .
N4 Cu2 N5 C16 -58.9(5) . .
S2 Cu2 N5 C16 62.2(5) . .
S1 Cu2 N5 C16 -176.7(5) . .
W1 Cu2 N5 C16 125.6(4) . .
N4 Cu2 N5 C20 123.8(5) . .
S2 Cu2 N5 C20 -115.1(5) . .
S1 Cu2 N5 C20 5.9(5) . .
W1 Cu2 N5 C20 -51.8(5) . .
C5 N2 C1 C2 1.5(11) . .
Cu1 N2 C1 C2 -171.8(6) . .
N2 C1 C2 C3 0.5(12) . .
C1 C2 C3 C4 -3.0(11) . .
C1 C2 C3 C8 173.0(7) . .
C2 C3 C4 C5 3.6(11) . .
C8 C3 C4 C5 -172.4(7) . .
C1 N2 C5 C4 -0.9(11) . .
Cu1 N2 C5 C4 172.7(6) . .
C3 C4 C5 N2 -1.8(12) . .
C10 N3 C6 C7 -2.5(13) . .
Cu3 N3 C6 C7 167.3(6) 6_566 .
N3 C6 C7 C8 -0.4(14) . .
C6 C7 C8 C9 4.2(13) . .
C6 C7 C8 C3 -175.8(7) . .
C4 C3 C8 C9 25.6(12) . .
C2 C3 C8 C9 -150.2(9) . .
C4 C3 C8 C7 -154.4(8) . .
C2 C3 C8 C7 29.8(11) . .
C7 C8 C9 C10 -4.9(15) . .
C3 C8 C9 C10 175.0(9) . .
C6 N3 C10 C9 1.7(15) . .
Cu3 N3 C10 C9 -169.0(10) 6_566 .
C8 C9 C10 N3 2.1(19) . .
C15 N4 C11 C12 6.0(15) . .
Cu2 N4 C11 C12 -171.3(9) . .
N4 C11 C12 C13 -1.5(19) . .
C11 C12 C13 C14 -3.9(16) . .
C11 C12 C13 C13 178.8(10) . 5_586
C12 C13 C14 C15 4.6(13) . .
C13 C13 C14 C15 -178.1(9) 5_586 .
C11 N4 C15 C14 -5.3(14) . .
Cu2 N4 C15 C14 171.8(7) . .
C13 C14 C15 N4 0.1(15) . .
C20 N5 C16 C17 3.2(10) . .
Cu2 N5 C16 C17 -174.2(5) . .
N5 C16 C17 C18 -1.4(10) . .
C16 C17 C18 C19 -1.1(9) . .
C16 C17 C18 C23 177.9(6) . .
C17 C18 C19 C20 1.7(9) . .
C23 C18 C19 C20 -177.3(6) . .
C16 N5 C20 C19 -2.6(10) . .
Cu2 N5 C20 C19 174.9(5) . .
C18 C19 C20 N5 0.2(11) . .
C25 N6 C21 C22 2.1(9) . .
Cu3 N6 C21 C22 -174.4(5) 7_576 .
N6 C21 C22 C23 -0.9(10) . .
C21 C22 C23 C24 -1.0(9) . .
C21 C22 C23 C18 -179.3(6) . .
C19 C18 C23 C24 24.6(9) . .
C17 C18 C23 C24 -154.3(6) . .
C19 C18 C23 C22 -157.1(6) . .
C17 C18 C23 C22 23.9(9) . .
C22 C23 C24 C25 1.6(9) . .
C18 C23 C24 C25 180.0(6) . .
C21 N6 C25 C24 -1.4(10) . .
Cu3 N6 C25 C24 175.1(5) 7_576 .
C23 C24 C25 N6 -0.5(11) . .
Cu1 N1 C26 S4 58(62) . .
O3 C30 N8 C31 -179.9(4) . .
O3 C30 N8 C32 -0.1(4) . .
O5 C36 N10 C38 -179.9(4) . .
O5 C36 N10 C37 -0.1(4) . .
