#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/76/7107606.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_7107606
loop_
_publ_author_name
'Xi Chen'
'Hong-Xi Li'
'Zhi-Yuan Zhang'
'Wei Zhao'
'Jian-Ping Lang'
'Brendan F. Abrahams'
_publ_section_title
;
 Activation and amplification of the third-order NLO and luminescent
 responses of a precursor cluster by a supramolecular approach
;
_journal_name_full               Chem.Commun.
_journal_page_first              4480
_journal_paper_doi               10.1039/c2cc30581j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'C58 H84 B2 Cu10 K N26 O6 S6 W2, C4 N, C N, 2(C)'
_chemical_formula_sum            'C65 H84 B2 Cu10 K N28 O6 S6 W2'
_chemical_formula_weight         2609.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_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                 106.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.165(3)
_cell_length_b                   26.907(5)
_cell_length_c                   23.715(5)
_cell_measurement_temperature    293(2)
_cell_volume                     9258(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  MoKα
_diffrn_measurement_method       'fine-focus sealed tube'
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25302
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    4.960
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5124.0
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.731
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         10517
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                8645
_reflns_number_total             10606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30581j.txt
_cod_data_source_block           2
_cod_original_cell_volume        9258(3)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C65 H84 B2 Cu10 K N28 O6 S6 W2 '
_cod_database_code               7107606
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 0.36878(2) 0.620420(12) 0.543426(14) 0.02744(13) Uani 1 1 d .
Cu2 Cu 0.27167(8) 0.55000(4) 0.57722(5) 0.0373(3) Uani 1 1 d .
Cu3 Cu 0.26015(8) 0.65649(4) 0.60510(5) 0.0397(3) Uani 1 1 d .
Cu1 Cu 0.19231(8) 0.62327(4) 0.48064(5) 0.0376(3) Uani 1 1 d .
S1 S 0.28350(15) 0.55822(8) 0.48705(10) 0.0330(5) Uani 1 1 d .
Cu4 Cu 0.16079(8) 0.76883(4) 0.74164(5) 0.0406(3) Uani 1 1 d .
S2 S 0.37164(16) 0.60023(8) 0.63817(10) 0.0343(5) Uani 1 1 d .
S3 S 0.27451(16) 0.68886(8) 0.52167(11) 0.0368(5) Uani 1 1 d .
Cu5 Cu 0.36411(8) 0.89661(4) 0.86505(5) 0.0404(3) Uani 1 1 d .
O1 O 0.1282(5) 0.6049(3) 0.5760(3) 0.0439(16) Uani 1 1 d .
N4 N 0.5756(5) 0.5855(3) 0.5540(3) 0.0343(15) Uani 1 1 d U
N1 N 0.4852(5) 0.6767(3) 0.5856(3) 0.0363(15) Uani 1 1 d U
N6 N 0.5116(5) 0.6429(3) 0.4695(3) 0.0350(15) Uani 1 1 d U
N3 N 0.4927(5) 0.5685(3) 0.5578(3) 0.0299(14) Uani 1 1 d U
C16 C 0.0693(7) 0.6199(3) 0.4310(4) 0.040(2) Uani 1 1 d U
N8 N 0.2166(6) 0.4918(3) 0.5981(4) 0.054(2) Uani 1 1 d U
C17 C 0.1845(7) 0.4560(3) 0.6114(5) 0.042(2) Uani 1 1 d U
N5 N 0.4185(5) 0.6395(3) 0.4640(3) 0.0333(15) Uani 1 1 d U
N2 N 0.5675(5) 0.6761(3) 0.5712(3) 0.0382(16) Uani 1 1 d U
N10 N 0.2416(6) 0.8208(3) 0.7842(4) 0.0428(18) Uani 1 1 d U
N7 N -0.0050(6) 0.6136(3) 0.4033(4) 0.0461(19) Uani 1 1 d U
N9 N 0.1979(6) 0.7218(3) 0.6921(4) 0.050(2) Uani 1 1 d U
C18 C 0.2190(6) 0.6952(3) 0.6591(4) 0.0358(19) Uani 1 1 d U
C8 C 0.6424(6) 0.5513(3) 0.5730(4) 0.0372(17) Uani 1 1 d U
C19 C 0.2893(6) 0.8507(3) 0.8125(4) 0.0369(19) Uani 1 1 d U
C7 C 0.6013(6) 0.5093(3) 0.5879(4) 0.0364(17) Uani 1 1 d U
H7 H 0.6299 0.4791 0.6011 0.044 Uiso 1 1 calc R
C6 C 0.5093(6) 0.5208(3) 0.5790(4) 0.0319(16) Uani 1 1 d U
C3 C 0.6239(7) 0.7121(4) 0.6015(5) 0.0436(19) Uani 1 1 d U
C13 C 0.5234(7) 0.6516(4) 0.4162(4) 0.0399(18) Uani 1 1 d U
C9 C 0.4404(7) 0.4860(3) 0.5900(4) 0.040(2) Uani 1 1 d U
H9A H 0.4146 0.4999 0.6189 0.059 Uiso 1 1 calc R
H9B H 0.4697 0.4549 0.6041 0.059 Uiso 1 1 calc R
H9C H 0.3923 0.4805 0.5539 0.059 Uiso 1 1 calc R
C11 C 0.3738(7) 0.6470(4) 0.4067(4) 0.0403(18) Uani 1 1 d U
C12 C 0.4378(7) 0.6554(4) 0.3761(4) 0.0433(19) Uani 1 1 d U
H12 H 0.4251 0.6623 0.3361 0.052 Uiso 1 1 calc R
C1 C 0.4938(7) 0.7145(4) 0.6248(5) 0.0434(19) Uani 1 1 d U
C10 C 0.7408(7) 0.5589(4) 0.5750(5) 0.046(2) Uani 1 1 d U
H10A H 0.7452 0.5617 0.5355 0.069 Uiso 1 1 calc R
H10B H 0.7768 0.5310 0.5942 0.069 Uiso 1 1 calc R
H10C H 0.7636 0.5887 0.5964 0.069 Uiso 1 1 calc R
C4 C 0.4229(8) 0.7304(5) 0.6544(6) 0.065(3) Uani 1 1 d U
H4A H 0.3716 0.7455 0.6258 0.097 Uiso 1 1 calc R
H4B H 0.4499 0.7540 0.6849 0.097 Uiso 1 1 calc R
H4C H 0.4020 0.7019 0.6712 0.097 Uiso 1 1 calc R
C20 C 0.0373(6) 0.7684(3) 0.7479(4) 0.0375(19) Uani 0.50 1 d PU
N17 C 0.0373(6) 0.7684(3) 0.7479(4) 0.0375(19) Uani 0.50 1 d PU
N11 N 0.0298(7) 0.5583(4) 0.6075(5) 0.065(2) Uani 1 1 d U
B1 B 0.5844(8) 0.6376(4) 0.5286(5) 0.040(2) Uani 1 1 d .
C14 C 0.2718(7) 0.6491(5) 0.3796(4) 0.054(3) Uani 1 1 d U
H14A H 0.2465 0.6163 0.3783 0.082 Uiso 1 1 calc R
H14B H 0.2583 0.6620 0.3402 0.082 Uiso 1 1 calc R
H14C H 0.2450 0.6703 0.4027 0.082 Uiso 1 1 calc R
C2 C 0.5791(7) 0.7356(4) 0.6352(5) 0.047(2) Uani 1 1 d U
H2 H 0.6021 0.7617 0.6610 0.057 Uiso 1 1 calc R
C15 C 0.6158(8) 0.6596(5) 0.4072(5) 0.061(3) Uani 1 1 d U
H15A H 0.6422 0.6898 0.4264 0.091 Uiso 1 1 calc R
H15B H 0.6092 0.6621 0.3658 0.091 Uiso 1 1 calc R
H15C H 0.6554 0.6322 0.4235 0.091 Uiso 1 1 calc R
C5 C 0.7179(7) 0.7210(4) 0.5938(5) 0.055(3) Uani 1 1 d U
H5A H 0.7387 0.7537 0.6075 0.083 Uiso 1 1 calc R
H5B H 0.7145 0.7180 0.5529 0.083 Uiso 1 1 calc R
H5C H 0.7605 0.6968 0.6162 0.083 Uiso 1 1 calc R
C21 C 0.0968(8) 0.5895(5) 0.6136(6) 0.061(3) Uani 1 1 d U
H21 H 0.1238 0.6014 0.6515 0.073 Uiso 1 1 calc R
C22 C -0.0017(10) 0.5418(6) 0.6572(7) 0.096(4) Uani 1 1 d U
H22A H 0.0473 0.5457 0.6932 0.144 Uiso 1 1 calc R
H22B H -0.0194 0.5075 0.6521 0.144 Uiso 1 1 calc R
H22C H -0.0536 0.5615 0.6591 0.144 Uiso 1 1 calc R
C23 C -0.0112(11) 0.5369(6) 0.5533(7) 0.101(5) Uani 1 1 d U
H23A H 0.0144 0.5511 0.5244 0.151 Uiso 1 1 calc R
H23B H -0.0764 0.5430 0.5421 0.151 Uiso 1 1 calc R
H23C H -0.0002 0.5018 0.5556 0.151 Uiso 1 1 calc R
K1 K 0.0000 0.65722(19) 0.7500 0.127(3) Uani 1 2 d S
N12 N -0.0392(7) 0.6971(4) 0.5530(5) 0.068(2) Uani 1 1 d U
O2 O -0.0711(7) 0.6684(4) 0.6334(4) 0.084(3) Uani 1 1 d .
C26 C 0.0212(10) 0.7256(5) 0.5297(6) 0.074(3) Uani 1 1 d U
H26A H 0.0612 0.7452 0.5605 0.111 Uiso 1 1 calc R
H26B H -0.0143 0.7472 0.4992 0.111 Uiso 1 1 calc R
H26C H 0.0575 0.7037 0.5135 0.111 Uiso 1 1 calc R
C24 C -0.0306(8) 0.6950(5) 0.6097(6) 0.066(3) Uani 1 1 d U
H24 H 0.0118 0.7166 0.6338 0.079 Uiso 1 1 calc R
C28 C -0.3794(12) 0.6082(7) 0.7081(5) 0.097(4) Uani 1 1 d U
H28A H -0.3818 0.6437 0.7030 0.146 Uiso 1 1 calc R
H28B H -0.4051 0.5994 0.7392 0.146 Uiso 1 1 calc R
H28C H -0.4143 0.5926 0.6721 0.146 Uiso 1 1 calc R
C25 C -0.1044(11) 0.6644(6) 0.5120(6) 0.089(4) Uani 1 1 d U
H25A H -0.0730 0.6349 0.5055 0.133 Uiso 1 1 calc R
H25B H -0.1299 0.6813 0.4753 0.133 Uiso 1 1 calc R
H25C H -0.1531 0.6554 0.5284 0.133 Uiso 1 1 calc R
N13 N -0.2898(13) 0.5927(8) 0.7221(7) 0.121(5) Uani 1 1 d U
O3 O -0.1435(14) 0.6063(7) 0.7358(8) 0.162(6) Uani 1 1 d .
C27 C -0.2199(19) 0.6178(10) 0.7205(9) 0.123(5) Uani 1 1 d U
H27 H -0.2319 0.6496 0.7049 0.147 Uiso 1 1 calc R
C29 C -0.2712(16) 0.5373(9) 0.7414(9) 0.143(6) Uani 1 1 d U
H29A H -0.2906 0.5161 0.7075 0.215 Uiso 1 1 calc R
H29B H -0.3049 0.5290 0.7687 0.215 Uiso 1 1 calc R
H29C H -0.2065 0.5326 0.7601 0.215 Uiso 1 1 calc R
C32 C 0.0000 0.5894(18) 0.2500 0.205(13) Uani 1 2 d SU
N16 N 0.0000 0.6352(14) 0.2500 0.219(13) Uani 1 2 d SU
C33 C 0.118(2) 0.5517(9) 0.2857(12) 0.175(9) Uani 1 1 d U
N15 N -0.5000 0.5014(15) 0.7500 0.46(4) Uani 1 2 d SU
C30 C -0.440(6) 0.4655(12) 0.747(3) 0.47(4) Uani 1 1 d U
C31 C -0.399(5) 0.4132(14) 0.7652(18) 0.49(4) Uani 1 1 d U
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'
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 '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
N5 W1 N3 78.8(2) . .
N5 W1 S1 87.1(2) . .
N3 W1 S1 86.59(19) . .
N5 W1 S3 88.1(2) . .
N3 W1 S3 162.66(19) . .
S1 W1 S3 104.23(9) . .
N5 W1 S2 160.5(2) . .
N3 W1 S2 85.95(18) . .
S1 W1 S2 104.15(8) . .
S3 W1 S2 104.04(8) . .
N5 W1 N1 79.4(3) . .
N3 W1 N1 81.1(3) . .
S1 W1 N1 163.21(19) . .
S3 W1 N1 85.4(2) . .
S2 W1 N1 86.4(2) . .
N5 W1 Cu1 92.97(19) . .
N3 W1 Cu1 138.67(18) . .
S1 W1 Cu1 52.35(6) . .
S3 W1 Cu1 52.52(6) . .
S2 W1 Cu1 106.49(7) . .
N1 W1 Cu1 137.59(19) . .
N5 W1 Cu2 138.90(19) . .
N3 W1 Cu2 91.33(18) . .
S1 W1 Cu2 52.29(6) . .
S3 W1 Cu2 106.01(7) . .
S2 W1 Cu2 52.60(7) . .
N1 W1 Cu2 138.85(19) . .
Cu1 W1 Cu2 68.54(4) . .
N5 W1 Cu3 140.46(19) . .
N3 W1 Cu3 138.47(17) . .
S1 W1 Cu3 104.50(6) . .
S3 W1 Cu3 52.51(7) . .
S2 W1 Cu3 52.62(6) . .
N1 W1 Cu3 92.27(18) . .
Cu1 W1 Cu3 67.49(4) . .
Cu2 W1 Cu3 67.18(4) . .
N8 Cu2 S1 119.9(3) . .
N8 Cu2 S2 126.7(3) . .
S1 Cu2 S2 109.67(9) . .
N8 Cu2 W1 170.1(3) . .
S1 Cu2 W1 55.20(6) . .
S2 Cu2 W1 55.29(6) . .
N8 Cu2 Cu3 132.7(3) . .
S1 Cu2 Cu3 98.40(7) . .
S2 Cu2 Cu3 48.61(7) . .
W1 Cu2 Cu3 56.74(3) . .
N8 Cu2 Cu1 129.1(3) . .
S1 Cu2 Cu1 47.28(7) . .
S2 Cu2 Cu1 98.24(8) . .
W1 Cu2 Cu1 55.66(4) . .
Cu3 Cu2 Cu1 59.78(4) . .
C18 Cu3 S3 121.5(3) . .
C18 Cu3 S2 120.0(3) . .
S3 Cu3 S2 108.47(9) . .
C18 Cu3 O1 95.9(3) . .
S3 Cu3 O1 105.26(19) . .
S2 Cu3 O1 101.19(18) . .
C18 Cu3 W1 160.7(3) . .
S3 Cu3 W1 54.80(6) . .
S2 Cu3 W1 54.85(6) . .
O1 Cu3 W1 103.30(16) . .
C18 Cu3 Cu2 137.5(3) . .
S3 Cu3 Cu2 98.79(7) . .
S2 Cu3 Cu2 48.26(7) . .
O1 Cu3 Cu2 57.76(16) . .
W1 Cu3 Cu2 56.08(3) . .
C18 Cu3 Cu1 138.8(3) . .
S3 Cu3 Cu1 47.94(7) . .
S2 Cu3 Cu1 98.80(7) . .
O1 Cu3 Cu1 60.95(17) . .
W1 Cu3 Cu1 55.86(4) . .
Cu2 Cu3 Cu1 60.76(4) . .
C16 Cu1 S1 119.2(3) . .
C16 Cu1 S3 129.5(3) . .
S1 Cu1 S3 109.87(10) . .
C16 Cu1 W1 174.0(3) . .
S1 Cu1 W1 55.27(6) . .
S3 Cu1 W1 55.31(7) . .
C16 Cu1 Cu3 128.7(3) . .
S1 Cu1 Cu3 98.13(8) . .
S3 Cu1 Cu3 48.33(7) . .
W1 Cu1 Cu3 56.65(4) . .
C16 Cu1 Cu2 123.2(3) . .
S1 Cu1 Cu2 47.29(7) . .
S3 Cu1 Cu2 97.98(8) . .
W1 Cu1 Cu2 55.79(4) . .
Cu3 Cu1 Cu2 59.46(4) . .
Cu1 S1 Cu2 85.43(9) . .
Cu1 S1 W1 72.38(7) . .
Cu2 S1 W1 72.51(7) . .
N9 Cu4 C20 120.6(4) . .
N9 Cu4 N10 122.7(4) . .
C20 Cu4 N10 116.6(4) . .
N9 Cu4 K1 79.8(3) . .
C20 Cu4 K1 49.9(3) . .
N10 Cu4 K1 146.8(2) . .
Cu2 S2 Cu3 83.13(9) . .
Cu2 S2 W1 72.11(8) . .
Cu3 S2 W1 72.53(8) . .
Cu1 S3 Cu3 83.73(9) . .
Cu1 S3 W1 72.17(8) . .
Cu3 S3 W1 72.69(8) . .
C19 Cu5 C17 122.2(4) . 4_556
C19 Cu5 N7 123.5(4) . 8_566
C17 Cu5 N7 114.2(4) 4_556 8_566
C21 O1 Cu3 118.1(7) . .
C8 N4 N3 111.5(7) . .
C8 N4 B1 127.6(8) . .
N3 N4 B1 120.9(7) . .
C1 N1 N2 105.3(7) . .
C1 N1 W1 133.9(6) . .
N2 N1 W1 120.8(5) . .
C13 N6 N5 109.5(7) . .
C13 N6 B1 128.5(8) . .
N5 N6 B1 122.0(7) . .
N4 N3 C6 105.2(7) . .
N4 N3 W1 121.2(5) . .
C6 N3 W1 132.8(6) . .
N7 C16 Cu1 173.7(9) . .
C17 N8 Cu2 178.8(10) . .
N8 C17 Cu5 178.0(10) . 4_546
C11 N5 N6 106.6(7) . .
C11 N5 W1 132.6(6) . .
N6 N5 W1 120.7(5) . .
C3 N2 N1 109.6(7) . .
C3 N2 B1 129.7(8) . .
N1 N2 B1 120.6(7) . .
C19 N10 Cu4 176.1(8) . .
C16 N7 Cu5 173.0(9) . 8_465
C18 N9 Cu4 175.9(9) . .
N9 C18 Cu3 175.2(9) . .
N4 C8 C7 107.1(8) . .
N4 C8 C10 124.4(8) . .
C7 C8 C10 128.6(9) . .
N10 C19 Cu5 174.4(9) . .
C6 C7 C8 106.7(8) . .
C6 C7 H7 126.7 . .
C8 C7 H7 126.7 . .
N3 C6 C7 109.5(8) . .
N3 C6 C9 126.3(8) . .
C7 C6 C9 124.2(8) . .
C2 C3 N2 107.5(9) . .
C2 C3 C5 130.9(9) . .
N2 C3 C5 121.6(9) . .
N6 C13 C12 107.8(8) . .
N6 C13 C15 123.1(9) . .
C12 C13 C15 128.9(9) . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N5 C11 C12 109.2(9) . .
N5 C11 C14 126.5(8) . .
C12 C11 C14 124.2(9) . .
C13 C12 C11 106.9(8) . .
C13 C12 H12 126.6 . .
C11 C12 H12 126.6 . .
N1 C1 C2 109.4(8) . .
N1 C1 C4 126.3(8) . .
C2 C1 C4 124.3(9) . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N17 C20 C20 0.0(8) 2_556 2_556
N17 C20 Cu4 179.5(10) 2_556 .
C20 C20 Cu4 179.5(10) 2_556 .
N17 C20 K1 79.01(18) 2_556 .
C20 C20 K1 79.01(18) 2_556 .
Cu4 C20 K1 101.3(3) . .
C21 N11 C23 120.0(12) . .
C21 N11 C22 122.5(12) . .
C23 N11 C22 117.4(12) . .
N6 B1 N2 109.4(8) . .
N6 B1 N4 108.8(8) . .
N2 B1 N4 108.0(8) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C3 C2 C1 108.1(9) . .
C3 C2 H2 125.9 . .
C1 C2 H2 125.9 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O1 C21 N11 127.6(13) . .
O1 C21 H21 116.2 . .
N11 C21 H21 116.2 . .
N11 C22 H22A 109.5 . .
N11 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N11 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N11 C23 H23A 109.5 . .
N11 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N11 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O3 K1 O3 113.8(9) . 2_556
O3 K1 O2 81.3(5) . .
O3 K1 O2 105.9(5) 2_556 .
O3 K1 O2 105.9(5) . 2_556
O3 K1 O2 81.3(5) 2_556 2_556
O2 K1 O2 167.1(5) . 2_556
O3 K1 C20 133.7(5) . .
O3 K1 C20 112.4(5) 2_556 .
O2 K1 C20 83.9(3) . .
O2 K1 C20 83.4(3) 2_556 .
O3 K1 N17 112.4(5) . 2_556
O3 K1 N17 133.7(5) 2_556 2_556
O2 K1 N17 83.4(3) . 2_556
O2 K1 N17 83.9(3) 2_556 2_556
C20 K1 N17 22.0(3) . 2_556
O3 K1 C20 112.4(5) . 2_556
O3 K1 C20 133.7(5) 2_556 2_556
O2 K1 C20 83.4(3) . 2_556
O2 K1 C20 83.9(3) 2_556 2_556
C20 K1 C20 22.0(3) . 2_556
N17 K1 C20 0.0(4) 2_556 2_556
O3 K1 C27 15.0(6) . .
O3 K1 C27 128.5(6) 2_556 .
O2 K1 C27 75.2(4) . .
O2 K1 C27 109.1(4) 2_556 .
C20 K1 C27 118.8(5) . .
N17 K1 C27 97.8(5) 2_556 .
C20 K1 C27 97.8(5) 2_556 .
O3 K1 C27 128.5(6) . 2_556
O3 K1 C27 15.0(6) 2_556 2_556
O2 K1 C27 109.1(4) . 2_556
O2 K1 C27 75.2(4) 2_556 2_556
C20 K1 C27 97.8(5) . 2_556
N17 K1 C27 118.8(5) 2_556 2_556
C20 K1 C27 118.8(5) 2_556 2_556
C27 K1 C27 143.3(9) . 2_556
O3 K1 C24 99.3(4) . 2_556
O3 K1 C24 99.6(5) 2_556 2_556
O2 K1 C24 151.9(4) . 2_556
O2 K1 C24 18.3(3) 2_556 2_556
C20 K1 C24 75.4(3) . 2_556
N17 K1 C24 70.2(3) 2_556 2_556
C20 K1 C24 70.2(3) 2_556 2_556
C27 K1 C24 98.2(4) . 2_556
C27 K1 C24 92.6(4) 2_556 2_556
O3 K1 C24 99.6(5) . .
O3 K1 C24 99.3(4) 2_556 .
O2 K1 C24 18.3(3) . .
O2 K1 C24 151.9(4) 2_556 .
C20 K1 C24 70.2(3) . .
N17 K1 C24 75.4(3) 2_556 .
C20 K1 C24 75.4(3) 2_556 .
C27 K1 C24 92.6(4) . .
C27 K1 C24 98.2(4) 2_556 .
C24 K1 C24 145.0(5) 2_556 .
C24 N12 C26 122.5(12) . .
C24 N12 C25 120.1(12) . .
C26 N12 C25 116.9(12) . .
C24 O2 K1 116.6(9) . .
N12 C26 H26A 109.5 . .
N12 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N12 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O2 C24 N12 126.9(14) . .
O2 C24 K1 45.1(7) . .
N12 C24 K1 164.8(10) . .
O2 C24 H24 116.6 . .
N12 C24 H24 116.6 . .
K1 C24 H24 73.2 . .
N13 C28 H28A 109.5 . .
N13 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N13 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N12 C25 H25A 109.5 . .
N12 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N12 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 N13 C28 128(2) . .
C27 N13 C29 116(2) . .
C28 N13 C29 117(2) . .
C27 O3 K1 131(2) . .
O3 C27 N13 128(3) . .
O3 C27 K1 34.4(17) . .
N13 C27 K1 161.2(18) . .
O3 C27 H27 115.8 . .
N13 C27 H27 115.8 . .
K1 C27 H27 81.9 . .
N13 C29 H29A 109.5 . .
N13 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N13 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N16 C32 C33 120.3(15) . 2
N16 C32 C33 120.3(15) . .
C33 C32 C33 119(3) 2 .
C30 N15 C30 88(6) 2_456 .
N15 C30 C31 149(6) . .
N15 C30 C30 46(3) . 2_456
C31 C30 C30 107(4) . 2_456
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 N5 2.281(7) .
W1 N3 2.286(7) .
W1 S1 2.292(2) .
W1 S3 2.296(2) .
W1 S2 2.300(2) .
W1 N1 2.321(7) .
W1 Cu1 2.6582(15) .
W1 Cu2 2.6623(12) .
W1 Cu3 2.6826(13) .
Cu2 N8 1.906(9) .
Cu2 S1 2.208(2) .
Cu2 S2 2.222(3) .
Cu2 Cu3 2.9571(17) .
Cu2 Cu1 2.9961(17) .
Cu3 C18 1.891(9) .
Cu3 S3 2.230(3) .
Cu3 S2 2.235(3) .
Cu3 O1 2.366(7) .
Cu3 Cu1 2.9668(18) .
Cu1 C16 1.896(11) .
Cu1 S1 2.208(2) .
Cu1 S3 2.216(3) .
Cu4 N9 1.920(9) .
Cu4 C20 1.922(9) .
Cu4 N10 1.937(9) .
Cu4 K1 3.910(4) .
Cu5 C19 1.881(10) .
Cu5 C17 1.911(9) 4_556
Cu5 N7 1.947(9) 8_566
O1 C21 1.200(13) .
N4 C8 1.347(11) .
N4 N3 1.366(10) .
N4 B1 1.547(13) .
N1 C1 1.357(11) .
N1 N2 1.387(10) .
N6 C13 1.348(11) .
N6 N5 1.383(10) .
N6 B1 1.516(14) .
N3 C6 1.376(11) .
C16 N7 1.140(13) .
N8 C17 1.163(12) .
C17 Cu5 1.911(9) 4_546
N5 C11 1.345(11) .
N2 C3 1.352(12) .
N2 B1 1.520(13) .
N10 C19 1.159(12) .
N7 Cu5 1.947(9) 8_465
N9 C18 1.171(12) .
C8 C7 1.385(13) .
C8 C10 1.492(13) .
C7 C6 1.385(12) .
C7 H7 0.9300 .
C6 C9 1.481(12) .
C3 C2 1.349(14) .
C3 C5 1.508(13) .
C13 C12 1.372(14) .
C13 C15 1.493(13) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C11 C12 1.389(13) .
C11 C14 1.494(14) .
C12 H12 0.9300 .
C1 C2 1.367(13) .
C1 C4 1.507(13) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C20 N17 1.162(18) 2_556
C20 C20 1.162(18) 2_556
C20 K1 3.048(10) .
N11 C21 1.294(14) .
N11 C23 1.381(17) .
N11 C22 1.463(17) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C2 H2 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C21 H21 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
K1 O3 2.51(2) .
K1 O3 2.51(2) 2_556
K1 O2 2.677(10) .
K1 O2 2.677(10) 2_556
K1 N17 3.048(10) 2_556
K1 C20 3.048(10) 2_556
K1 C27 3.37(3) .
K1 C27 3.37(3) 2_556
K1 C24 3.379(15) 2_556
K1 C24 3.379(15) .
N12 C24 1.313(16) .
N12 C26 1.425(16) .
N12 C25 1.463(17) .
O2 C24 1.187(15) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C24 H24 0.9300 .
C28 N13 1.37(2) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
N13 C27 1.27(3) .
N13 C29 1.56(3) .
O3 C27 1.15(2) .
C27 H27 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C32 N16 1.23(5) .
C32 C33 2.01(4) 2
C32 C33 2.01(4) .
N15 C30 1.34(6) 2_456
N15 C30 1.34(6) .
C30 C31 1.55(6) .
C30 C30 1.87(18) 2_456
