#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/81/1518140.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_1518140
loop_
_publ_author_name
'Shi, Dongying'
'He, Cheng'
'Qi, Bo'
'Chen, Cong'
'Niu, Jingyang'
'Duan, Chunying'
_publ_section_title
;
 Merging of the photocatalysis and copper catalysis in metal--organic
 frameworks for oxidative C--C bond formation
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              1035
_journal_paper_doi               10.1039/C4SC02362E
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C40 H58 Cu2 K N8 O52 Ru Si W11'
_chemical_formula_weight         3800.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8663(12)
_cell_length_b                   22.1923(15)
_cell_length_c                   22.2835(15)
_cell_measurement_temperature    296(2)
_cell_volume                     8835.3(10)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42658
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    15.044
_exptl_absorpt_correction_T_max  0.1365
_exptl_absorpt_correction_T_min  0.1229
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6876
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         5.265
_refine_diff_density_min         -4.627
_refine_diff_density_rms         0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7765
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0874P)²+678.0471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2042
_reflns_number_gt                6054
_reflns_number_total             7765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc02362e2.cif
_cod_data_source_block           cu2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 1518139--1518140.cif.
;
_cod_original_sg_symbol_H-M      'Pccn '
_cod_database_code               1518140
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
Si1 Si -0.5000 -0.5000 0.0000 0.0249(6) Uani 1 2 d S
W1 W -0.479583(16) -0.371512(13) -0.092478(13) 0.03697(8) Uani 0.92 1 d P
Ru1 Ru -0.479583(16) -0.371512(13) -0.092478(13) 0.03697(8) Uani 0.08 1 d P
W2 W -0.65178(2) -0.427481(12) 0.073412(12) 0.04357(9) Uani 0.92 1 d P
Ru2 Ru -0.65178(2) -0.427481(12) 0.073412(12) 0.04357(9) Uani 0.08 1 d P
W3 W -0.65458(2) -0.446000(14) -0.082976(13) 0.04805(10) Uani 0.92 1 d P
Ru3 Ru -0.65458(2) -0.446000(14) -0.082976(13) 0.04805(10) Uani 0.08 1 d P
W4 W -0.473858(17) -0.356862(13) 0.065579(16) 0.04614(9) Uani 0.92 1 d P
Ru4 Ru -0.473858(17) -0.356862(13) 0.065579(16) 0.04614(9) Uani 0.08 1 d P
W5 W -0.499341(18) -0.485049(15) 0.155113(14) 0.04371(9) Uani 0.92 1 d P
Ru5 Ru -0.499341(18) -0.485049(15) 0.155113(14) 0.04371(9) Uani 0.08 1 d P
W6 W -0.67576(2) -0.572416(14) 0.010212(14) 0.05696(9) Uani 0.92 1 d P
Ru6 Ru -0.67576(2) -0.572416(14) 0.010212(14) 0.05696(9) Uani 0.08 1 d P
O1 O -0.4674(4) -0.3113(3) -0.1370(3) 0.0798(16) Uani 1 1 d U
O2 O -0.7246(3) -0.3935(2) 0.1083(2) 0.0514(13) Uani 1 1 d U
O3 O -0.7288(3) -0.4186(3) -0.1213(3) 0.0624(15) Uani 1 1 d U
O4 O -0.4656(4) -0.2878(3) 0.0965(3) 0.0790(16) Uani 1 1 d U
O5 O -0.4964(4) -0.4792(4) 0.2330(3) 0.096(2) Uani 1 1 d U
O6 O -0.7598(3) -0.6066(3) 0.0149(3) 0.0602(14) Uani 1 1 d U
O7 O -0.4680(4) -0.4326(3) -0.1502(3) 0.0775(15) Uani 1 1 d U
O8 O -0.3784(4) -0.3893(3) -0.0727(3) 0.0757(15) Uani 1 1 d U
O9 O -0.4891(3) -0.3372(3) -0.0134(3) 0.0766(14) Uani 1 1 d U
O10 O -0.5836(3) -0.3828(3) -0.0925(3) 0.0715(13) Uani 1 1 d U
O11 O -0.5981(3) -0.4584(3) 0.1392(3) 0.0698(14) Uani 1 1 d U
O12 O -0.6637(5) -0.4142(3) -0.0064(3) 0.0799(14) Uani 1 1 d U
O13 O -0.5806(3) -0.3656(3) 0.0700(3) 0.0678(12) Uani 1 1 d U
O14 O -0.7121(4) -0.5042(3) 0.0628(3) 0.0750(13) Uani 1 1 d U
O15 O -0.7126(4) -0.5171(3) -0.0568(3) 0.0816(12) Uani 1 1 d U
O16 O -0.6001(3) -0.4883(3) -0.1421(3) 0.0742(15) Uani 1 1 d U
O17 O -0.4653(4) -0.4053(3) 0.1346(3) 0.0824(15) Uani 1 1 d U
O18 O -0.6251(4) -0.6247(3) -0.0453(3) 0.0784(17) Uani 1 1 d U
O19 O -0.4666(5) -0.4309(4) -0.0074(4) 0.0399(15) Uani 0.50 1 d PU
O20 O -0.5974(7) -0.4893(4) 0.0001(4) 0.0489(14) Uani 0.50 1 d PU
O21 O -0.4859(5) -0.5431(4) -0.0572(4) 0.0321(16) Uani 0.50 1 d PU
O22 O -0.4832(5) -0.5301(4) 0.0616(4) 0.0317(16) Uani 0.50 1 d PU
Cu1 Cu -0.7500 -0.7500 0.22973(4) 0.0228(3) Uani 1 2 d S
Cu2 Cu -0.7500 -0.2500 0.25391(5) 0.0635(5) Uani 1 2 d SU
N1 N -0.7566(3) -0.6592(2) 0.23010(19) 0.0221(12) Uani 1 1 d .
N2 N -0.7538(3) -0.3421(2) 0.2515(2) 0.0307(12) Uani 1 1 d U
N3 N -0.7500 -0.7500 0.3213(3) 0.0215(17) Uani 1 2 d S
N4 N -0.7500 -0.7500 0.6383(3) 0.0208(16) Uani 1 2 d SU
N5 N -0.7500 -0.2500 -0.1547(3) 0.0291(15) Uani 1 2 d SU
N6 N -0.7500 -0.2500 0.1634(3) 0.035(2) Uani 1 2 d SU
C1 C -0.8036(4) -0.6301(3) 0.2669(3) 0.0319(17) Uani 1 1 d .
H1A H -0.8361 -0.6524 0.2907 0.038 Uiso 1 1 calc R
C2 C -0.8054(4) -0.5685(3) 0.2705(3) 0.0344(14) Uani 1 1 d U
H2A H -0.8395 -0.5499 0.2959 0.041 Uiso 1 1 calc R
C3 C -0.7574(3) -0.5339(2) 0.2370(2) 0.0234(13) Uani 1 1 d U
C4 C -0.7096(4) -0.5642(2) 0.1998(3) 0.0354(17) Uani 1 1 d .
H4A H -0.6755 -0.5428 0.1766 0.042 Uiso 1 1 calc R
C5 C -0.7113(4) -0.6268(2) 0.1965(3) 0.0322(17) Uani 1 1 d .
H5A H -0.6795 -0.6463 0.1697 0.039 Uiso 1 1 calc R
C6 C -0.8160(5) -0.3707(3) 0.2416(3) 0.043(2) Uani 1 1 d .
H6A H -0.8595 -0.3481 0.2370 0.051 Uiso 1 1 calc R
C7 C -0.8214(4) -0.4328(3) 0.2373(3) 0.0354(18) Uani 1 1 d .
H7A H -0.8675 -0.4513 0.2317 0.043 Uiso 1 1 calc R
C8 C -0.7574(3) -0.4663(2) 0.2415(2) 0.0241(15) Uani 1 1 d .
C9 C -0.6904(4) -0.4362(3) 0.2517(3) 0.0365(19) Uani 1 1 d .
H9A H -0.6456 -0.4571 0.2560 0.044 Uiso 1 1 calc R
C10 C -0.6927(4) -0.3735(3) 0.2554(3) 0.0407(19) Uani 1 1 d .
H10A H -0.6479 -0.3530 0.2610 0.049 Uiso 1 1 calc R
C11 C -0.7044(3) -0.7141(2) 0.3520(2) 0.0251(15) Uani 1 1 d .
H11A H -0.6729 -0.6884 0.3309 0.030 Uiso 1 1 calc R
C12 C -0.7015(4) -0.7132(2) 0.4136(2) 0.0260(16) Uani 1 1 d .
H12A H -0.6677 -0.6884 0.4334 0.031 Uiso 1 1 calc R
C13 C -0.7500 -0.7500 0.4459(3) 0.0202(15) Uani 1 2 d SU
C14 C -0.7500 -0.7500 0.5143(3) 0.021(2) Uani 1 2 d S
C15 C -0.8134(4) -0.7655(3) 0.5463(2) 0.0298(17) Uani 1 1 d .
H15A H -0.8572 -0.7757 0.5262 0.036 Uiso 1 1 calc R
C16 C -0.8115(3) -0.7658(3) 0.6067(2) 0.0283(16) Uani 1 1 d .
H16A H -0.8542 -0.7773 0.6276 0.034 Uiso 1 1 calc R
C17 C -0.8047(4) -0.2219(3) -0.1237(3) 0.039(2) Uani 1 1 d .
H17A H -0.8422 -0.2020 -0.1448 0.047 Uiso 1 1 calc R
C18 C -0.8067(4) -0.2215(3) -0.0623(2) 0.0274(13) Uani 1 1 d U
H18A H -0.8457 -0.2023 -0.0422 0.033 Uiso 1 1 calc R
C19 C -0.7500 -0.2500 -0.0301(3) 0.028(2) Uani 1 2 d S
C20 C -0.7500 -0.2500 0.0378(3) 0.033(3) Uani 1 2 d S
C21 C -0.8162(4) -0.2464(3) 0.0699(3) 0.0388(19) Uani 1 1 d .
H21A H -0.8618 -0.2437 0.0500 0.047 Uiso 1 1 calc R
C22 C -0.8134(5) -0.2468(3) 0.1326(3) 0.049(2) Uani 1 1 d .
H22A H -0.8582 -0.2448 0.1538 0.058 Uiso 1 1 calc R
O1W O -0.1117(3) -0.2429(2) -0.2346(2) 0.0411(14) Uani 1 1 d .
O2W O -0.5953(3) -0.2517(2) 0.2608(2) 0.0501(15) Uani 1 1 d .
K1 K -0.3782(5) 0.1019(7) -0.0794(7) 0.138(6) Uani 0.25 1 d P
K2 K -0.4392(8) -0.1012(7) 0.2135(8) 0.163(6) Uani 0.25 1 d P
O3W O -0.3638(9) 0.1153(8) 0.0439(8) 0.100(5) Uiso 0.50 1 d P
O4W O -0.5148(7) -0.3019(6) 0.4616(7) 0.080(5) Uani 0.50 1 d P
O5W O -0.4833(6) -0.3409(4) 0.2513(7) 0.074(4) Uani 0.50 1 d P
O6W O -0.4338(13) -0.1027(10) 0.0127(10) 0.139(7) Uiso 0.50 1 d P
O7W O -0.5160(11) -0.1894(9) 0.1594(9) 0.122(6) Uiso 0.50 1 d P
O8W O -0.4770(14) -0.4250(12) 0.3435(12) 0.068(7) Uiso 0.25 1 d P
O9W O -0.3524(11) -0.0535(9) 0.1139(9) 0.125(6) Uiso 0.50 1 d P
O10W O -0.8717(10) -0.5197(8) 0.0861(8) 0.113(6) Uiso 0.50 1 d P
O11W O -0.5530(16) -0.3135(12) 0.3685(13) 0.078(7) Uiso 0.25 1 d P
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'
Si Si 0.0817 0.0704 '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'
Ru Ru -1.2594 0.8363 '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'
K K 0.2009 0.2494 '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
O22 Si1 O22 180.0(6) . 5_445
O22 Si1 O21 65.6(4) . 5_445
O22 Si1 O21 114.4(4) 5_445 5_445
O22 Si1 O21 114.4(4) . .
O22 Si1 O21 65.6(4) 5_445 .
O21 Si1 O21 180.0(6) 5_445 .
O22 Si1 O19 114.7(4) . .
O22 Si1 O19 65.3(4) 5_445 .
O21 Si1 O19 65.6(4) 5_445 .
O21 Si1 O19 114.4(4) . .
O22 Si1 O19 65.3(4) . 5_445
O22 Si1 O19 114.7(4) 5_445 5_445
O21 Si1 O19 114.4(4) 5_445 5_445
O21 Si1 O19 65.6(4) . 5_445
O19 Si1 O19 180.0(2) . 5_445
O22 Si1 O20 104.3(4) . .
O22 Si1 O20 75.7(4) 5_445 .
O21 Si1 O20 76.3(4) 5_445 .
O21 Si1 O20 103.7(4) . .
O19 Si1 O20 103.4(5) . .
O19 Si1 O20 76.6(5) 5_445 .
O22 Si1 O20 75.7(4) . 5_445
O22 Si1 O20 104.3(4) 5_445 5_445
O21 Si1 O20 103.7(4) 5_445 5_445
O21 Si1 O20 76.3(4) . 5_445
O19 Si1 O20 76.6(5) . 5_445
O19 Si1 O20 103.4(5) 5_445 5_445
O20 Si1 O20 180.0(6) . 5_445
O1 W1 O10 103.5(3) . .
O1 W1 O7 99.0(3) . .
O10 W1 O7 90.7(3) . .
O1 W1 O8 100.4(3) . .
O10 W1 O8 156.1(3) . .
O7 W1 O8 84.5(3) . .
O1 W1 O9 103.7(3) . .
O10 W1 O9 88.0(3) . .
O7 W1 O9 157.0(3) . .
O8 W1 O9 87.4(3) . .
O1 W1 O19 157.2(3) . .
O10 W1 O19 91.4(3) . .
O7 W1 O19 97.9(3) . .
O8 W1 O19 66.3(3) . .
O9 W1 O19 59.1(3) . .
O1 W1 O22 159.4(3) . 5_445
O10 W1 O22 66.5(3) . 5_445
O7 W1 O22 64.4(3) . 5_445
O8 W1 O22 90.4(3) . 5_445
O9 W1 O22 94.2(3) . 5_445
O19 W1 O22 43.3(3) . 5_445
O2 W2 O12 106.7(3) . .
O2 W2 O13 102.4(3) . .
O12 W2 O13 85.5(3) . .
O2 W2 O11 101.3(3) . .
O12 W2 O11 151.9(3) . .
O13 W2 O11 87.4(3) . .
O2 W2 O14 91.1(3) . .
O12 W2 O14 87.6(3) . .
O13 W2 O14 166.2(3) . .
O11 W2 O14 93.2(3) . .
O2 W2 O20 154.1(3) . .
O12 W2 O20 57.4(3) . .
O13 W2 O20 96.9(3) . .
O11 W2 O20 96.8(3) . .
O14 W2 O20 69.4(3) . .
O2 W2 K1 32.4(3) . 6
O12 W2 K1 83.7(3) . 6
O13 W2 K1 123.7(3) . 6
O11 W2 K1 122.4(3) . 6
O14 W2 K1 67.2(3) . 6
O20 W2 K1 121.6(4) . 6
O3 W3 O12 105.1(3) . .
O3 W3 O16 103.3(3) . .
O12 W3 O16 151.3(3) . .
O3 W3 O10 101.6(3) . .
O12 W3 O10 83.2(3) . .
O16 W3 O10 86.8(3) . .
O3 W3 O15 91.4(3) . .
O12 W3 O15 89.2(3) . .
O16 W3 O15 94.5(3) . .
O10 W3 O15 166.3(3) . .
O3 W3 O20 153.7(3) . .
O12 W3 O20 57.4(3) . .
O16 W3 O20 97.1(3) . .
O10 W3 O20 95.8(3) . .
O15 W3 O20 70.5(3) . .
O4 W4 O9 100.8(3) . .
O4 W4 O18 102.4(3) . 5_445
O9 W4 O18 87.8(3) . 5_445
O4 W4 O17 100.2(3) . .
O9 W4 O17 158.8(3) . .
O18 W4 O17 89.7(3) 5_445 .
O4 W4 O13 99.1(3) . .
O9 W4 O13 85.7(3) . .
O18 W4 O13 158.4(3) 5_445 .
O17 W4 O13 89.0(3) . .
O4 W4 O19 157.9(3) . .
O9 W4 O19 60.2(3) . .
O18 W4 O19 67.8(3) 5_445 .
O17 W4 O19 99.5(3) . .
O13 W4 O19 91.1(3) . .
O4 W4 O21 157.1(3) . 5_445
O9 W4 O21 96.0(3) . 5_445
O18 W4 O21 93.6(3) 5_445 5_445
O17 W4 O21 63.2(3) . 5_445
O13 W4 O21 66.6(3) . 5_445
O19 W4 O21 44.6(3) . 5_445
O5 W5 O16 98.5(3) . 5_445
O5 W5 O11 101.1(3) . .
O16 W5 O11 160.4(3) 5_445 .
O5 W5 O7 97.9(4) . 5_445
O16 W5 O7 88.8(3) 5_445 5_445
O11 W5 O7 90.2(3) . 5_445
O5 W5 O17 99.1(4) . .
O16 W5 O17 87.4(3) 5_445 .
O11 W5 O17 87.9(3) . .
O7 W5 O17 163.0(3) 5_445 .
O5 W5 O21 159.2(4) . 5_445
O16 W5 O21 92.7(3) 5_445 5_445
O11 W5 O21 68.2(3) . 5_445
O7 W5 O21 99.8(3) 5_445 5_445
O17 W5 O21 63.8(3) . 5_445
O5 W5 O22 156.9(4) . .
O16 W5 O22 67.2(3) 5_445 .
O11 W5 O22 94.7(3) . .
O7 W5 O22 65.0(3) 5_445 .
O17 W5 O22 98.3(3) . .
O21 W5 O22 43.7(3) 5_445 .
O5 W5 K2 48.4(4) . 3_445
O16 W5 K2 99.6(3) 5_445 3_445
O11 W5 K2 94.7(3) . 3_445
O7 W5 K2 49.8(3) 5_445 3_445
O17 W5 K2 147.3(3) . 3_445
O21 W5 K2 146.4(3) 5_445 3_445
O22 W5 K2 114.0(3) . 3_445
O6 W6 O8 102.0(3) . 5_445
O6 W6 O18 100.8(3) . .
O8 W6 O18 87.9(3) 5_445 .
O6 W6 O15 91.6(3) . .
O8 W6 O15 166.1(3) 5_445 .
O18 W6 O15 92.5(3) . .
O6 W6 O14 90.9(3) . .
O8 W6 O14 94.2(3) 5_445 .
O18 W6 O14 167.4(3) . .
O15 W6 O14 82.6(3) . .
O6 W6 O20 154.0(3) . .
O8 W6 O20 96.8(3) 5_445 .
O18 W6 O20 97.7(3) . .
O15 W6 O20 69.3(3) . .
O14 W6 O20 69.8(3) . .
W2 O2 K1 128.8(4) . 6
W5 O5 K2 107.4(5) . 3_445
W1 O7 Ru5 133.7(4) . 5_445
W1 O7 W5 133.7(4) . 5_445
Ru5 O7 W5 0.000(19) 5_445 5_445
W1 O7 K2 120.1(4) . 7
Ru5 O7 K2 102.7(4) 5_445 7
W5 O7 K2 102.7(4) 5_445 7
W1 O8 Ru6 138.5(4) . 5_445
W1 O8 W6 138.5(4) . 5_445
Ru6 O8 W6 0.00(3) 5_445 5_445
W4 O9 W1 140.4(4) . .
W1 O10 W3 139.3(4) . .
W2 O11 W5 137.3(4) . .
W2 O12 W3 146.1(4) . .
W2 O13 W4 138.6(3) . .
W6 O14 W2 121.7(4) . .
W3 O15 W6 121.7(4) . .
W3 O16 Ru5 138.2(4) . 5_445
W3 O16 W5 138.2(4) . 5_445
Ru5 O16 W5 0.000(19) 5_445 5_445
W4 O17 W5 133.8(4) . .
Ru4 O18 W4 0.00(2) 5_445 5_445
Ru4 O18 W6 137.1(4) 5_445 .
W4 O18 W6 137.1(4) 5_445 .
Si1 O19 O22 54.6(4) . 5_445
Si1 O19 O21 56.1(4) . 5_445
O22 O19 O21 99.0(6) 5_445 5_445
Si1 O19 W4 124.6(5) . .
O22 O19 W4 144.4(6) 5_445 .
O21 O19 W4 68.4(4) 5_445 .
Si1 O19 W1 124.9(5) . .
O22 O19 W1 70.3(4) 5_445 .
O21 O19 W1 143.4(6) 5_445 .
W4 O19 W1 99.5(4) . .
Si1 O20 W3 119.3(5) . .
Si1 O20 W6 119.3(5) . .
W3 O20 W6 98.1(4) . .
Si1 O20 W2 119.4(5) . .
W3 O20 W2 97.6(4) . .
W6 O20 W2 98.5(4) . .
Si1 O21 O22 55.6(4) . 5_445
Si1 O21 O19 58.3(4) . 5_445
O22 O21 O19 101.6(6) 5_445 5_445
Si1 O21 Ru5 125.1(4) . 5_445
O22 O21 Ru5 69.6(4) 5_445 5_445
O19 O21 Ru5 144.3(6) 5_445 5_445
Si1 O21 W5 125.1(4) . 5_445
O22 O21 W5 69.6(4) 5_445 5_445
O19 O21 W5 144.3(6) 5_445 5_445
Ru5 O21 W5 0.000(17) 5_445 5_445
Si1 O21 W4 125.2(5) . 5_445
O22 O21 W4 142.5(6) 5_445 5_445
O19 O21 W4 66.9(4) 5_445 5_445
Ru5 O21 W4 98.5(3) 5_445 5_445
W5 O21 W4 98.5(3) 5_445 5_445
Si1 O21 Ru4 125.2(5) . 5_445
O22 O21 Ru4 142.5(6) 5_445 5_445
O19 O21 Ru4 66.9(4) 5_445 5_445
Ru5 O21 Ru4 98.5(3) 5_445 5_445
W5 O21 Ru4 98.5(3) 5_445 5_445
W4 O21 Ru4 0.000(17) 5_445 5_445
Si1 O22 O21 58.8(4) . 5_445
Si1 O22 O19 60.1(4) . 5_445
O21 O22 O19 105.4(6) 5_445 5_445
Si1 O22 W5 125.5(5) . .
O21 O22 W5 66.7(4) 5_445 .
O19 O22 W5 140.6(6) 5_445 .
Si1 O22 W1 126.5(5) . 5_445
O21 O22 W1 142.4(5) 5_445 5_445
O19 O22 W1 66.4(4) 5_445 5_445
W5 O22 W1 95.8(3) . 5_445
Si1 O22 Ru1 126.5(5) . 5_445
O21 O22 Ru1 142.4(5) 5_445 5_445
O19 O22 Ru1 66.4(4) 5_445 5_445
W5 O22 Ru1 95.8(3) . 5_445
W1 O22 Ru1 0.000(14) 5_445 5_445
N1 Cu1 N1 179.5(2) . 2_335
N1 Cu1 N4 90.24(12) . 7_545
N1 Cu1 N4 90.24(12) 2_335 7_545
N1 Cu1 N3 89.76(12) . .
N1 Cu1 N3 89.76(12) 2_335 .
N4 Cu1 N3 180.000(1) 7_545 .
N6 Cu2 N5 180.0 . 7_556
N6 Cu2 N2 88.52(13) . 2_345
N5 Cu2 N2 91.48(13) 7_556 2_345
N6 Cu2 N2 88.52(13) . .
N5 Cu2 N2 91.48(13) 7_556 .
N2 Cu2 N2 177.0(3) 2_345 .
C5 N1 C1 118.1(5) . .
C5 N1 Cu1 120.5(4) . .
C1 N1 Cu1 121.4(4) . .
C10 N2 C6 118.0(5) . .
C10 N2 Cu2 120.4(4) . .
C6 N2 Cu2 121.4(4) . .
C11 N3 C11 117.9(7) . 2_335
C11 N3 Cu1 121.0(3) . .
C11 N3 Cu1 121.0(3) 2_335 .
C16 N4 C16 117.2(6) . 2_335
C16 N4 Cu1 121.4(3) . 7_546
C16 N4 Cu1 121.4(3) 2_335 7_546
C17 N5 C17 118.5(7) 2_345 .
C17 N5 Cu2 120.8(4) 2_345 7
C17 N5 Cu2 120.8(4) . 7
C22 N6 C22 117.8(8) . 2_345
C22 N6 Cu2 121.1(4) . .
C22 N6 Cu2 121.1(4) 2_345 .
N1 C1 C2 122.1(6) . .
N1 C1 H1A 119.0 . .
C2 C1 H1A 119.0 . .
C1 C2 C3 120.9(6) . .
C1 C2 H2A 119.6 . .
C3 C2 H2A 119.6 . .
C4 C3 C2 116.3(5) . .
C4 C3 C8 122.1(5) . .
C2 C3 C8 121.6(5) . .
C3 C4 C5 120.7(6) . .
C3 C4 K2 105.4(5) . 3_445
C5 C4 K2 78.8(5) . 3_445
C3 C4 H4A 119.6 . .
C5 C4 H4A 119.6 . .
K2 C4 H4A 85.9 3_445 .
N1 C5 C4 121.9(6) . .
N1 C5 K2 104.0(5) . 3_445
C4 C5 K2 77.6(5) . 3_445
N1 C5 H5A 119.1 . .
C4 C5 H5A 119.1 . .
K2 C5 H5A 88.4 3_445 .
N2 C6 C7 123.9(7) . .
N2 C6 H6A 118.1 . .
C7 C6 H6A 118.1 . .
C8 C7 C6 118.6(6) . .
C8 C7 H7A 120.7 . .
C6 C7 H7A 120.7 . .
C7 C8 C9 117.9(5) . .
C7 C8 C3 122.6(5) . .
C9 C8 C3 119.5(5) . .
C8 C9 C10 117.7(6) . .
C8 C9 H9A 121.2 . .
C10 C9 H9A 121.2 . .
N2 C10 C9 123.8(7) . .
N2 C10 H10A 118.1 . .
C9 C10 H10A 118.1 . .
N3 C11 C12 123.1(5) . .
N3 C11 H11A 118.4 . .
C12 C11 H11A 118.4 . .
C11 C12 C13 119.1(5) . .
C11 C12 H12A 120.5 . .
C13 C12 H12A 120.5 . .
C12 C13 C12 117.7(7) 2_335 .
C12 C13 C14 121.2(3) 2_335 .
C12 C13 C14 121.2(3) . .
C15 C14 C15 117.8(7) 2_335 .
C15 C14 C13 121.1(4) 2_335 .
C15 C14 C13 121.1(4) . .
C16 C15 C14 119.8(6) . .
C16 C15 H15A 120.1 . .
C14 C15 H15A 120.1 . .
C15 C16 N4 122.7(6) . .
C15 C16 H16A 118.7 . .
N4 C16 H16A 118.7 . .
N5 C17 C18 122.2(6) . .
N5 C17 H17A 118.9 . .
C18 C17 H17A 118.9 . .
C17 C18 C19 119.4(6) . .
C17 C18 H18A 120.3 . .
C19 C18 H18A 120.3 . .
C18 C19 C18 118.2(7) . 2_345
C18 C19 C20 120.9(4) . .
C18 C19 C20 120.9(4) 2_345 .
C21 C20 C21 117.9(8) 2_345 .
C21 C20 C19 121.1(4) 2_345 .
C21 C20 C19 121.1(4) . .
C20 C21 C22 119.0(7) . .
C20 C21 H21A 120.5 . .
C22 C21 H21A 120.5 . .
N6 C22 C21 123.1(7) . .
N6 C22 H22A 118.4 . .
C21 C22 H22A 118.4 . .
O10W K1 O3W 99.0(7) 6_665 .
O10W K1 O2 88.9(5) 6_665 6_665
O3W K1 O2 97.6(5) . 6_665
O10W K1 O7W 126.3(7) 6_665 5_455
O3W K1 O7W 122.3(7) . 5_455
O2 K1 O7W 114.8(6) 6_665 5_455
O10W K1 W2 78.5(5) 6_665 6_665
O3W K1 W2 83.9(4) . 6_665
O2 K1 W2 18.76(15) 6_665 6_665
O7W K1 W2 133.5(5) 5_455 6_665
O10W K1 K2 89.5(6) 6_665 5_455
O3W K1 K2 137.5(5) . 5_455
O2 K1 K2 124.3(5) 6_665 5_455
O7W K1 K2 37.0(4) 5_455 5_455
W2 K1 K2 138.5(4) 6_665 5_455
O7W K2 O9W 101.3(8) . .
O7W K2 O5 127.4(7) . 3_455
O9W K2 O5 99.7(6) . 3_455
O7W K2 O7 121.4(7) . 7_556
O9W K2 O7 137.0(7) . 7_556
O5 K2 O7 51.6(3) 3_455 7_556
O7W K2 C4 146.8(7) . 3_455
O9W K2 C4 85.9(6) . 3_455
O5 K2 C4 82.2(4) 3_455 3_455
O7 K2 C4 61.6(4) 7_556 3_455
O7W K2 C5 123.3(7) . 3_455
O9W K2 C5 95.1(6) . 3_455
O5 K2 C5 102.0(5) 3_455 3_455
O7 K2 C5 66.6(4) 7_556 3_455
C4 K2 C5 23.63(17) 3_455 3_455
O7W K2 Ru5 130.7(6) . 3_455
O9W K2 Ru5 117.6(6) . 3_455
O5 K2 Ru5 24.19(19) 3_455 3_455
O7 K2 Ru5 27.55(18) 7_556 3_455
C4 K2 Ru5 69.3(3) 3_455 3_455
C5 K2 Ru5 83.9(4) 3_455 3_455
O7W K2 W5 130.7(6) . 3_455
O9W K2 W5 117.6(6) . 3_455
O5 K2 W5 24.19(19) 3_455 3_455
O7 K2 W5 27.55(18) 7_556 3_455
C4 K2 W5 69.3(3) 3_455 3_455
C5 K2 W5 83.9(4) 3_455 3_455
Ru5 K2 W5 0.000(11) 3_455 3_455
O7W K2 K1 46.8(5) . 5_455
O9W K2 K1 83.1(6) . 5_455
O5 K2 K1 89.4(4) 3_455 5_455
O7 K2 K1 121.9(5) 7_556 5_455
C4 K2 K1 164.7(5) 3_455 5_455
C5 K2 K1 168.7(5) 3_455 5_455
Ru5 K2 K1 106.9(4) 3_455 5_455
W5 K2 K1 106.9(4) 3_455 5_455
K2 O7W K1 96.2(7) . 5_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O22 1.556(9) .
Si1 O22 1.556(9) 5_445
Si1 O21 1.613(8) 5_445
Si1 O21 1.613(8) .
Si1 O19 1.654(10) .
Si1 O19 1.654(10) 5_445
Si1 O20 1.757(12) .
Si1 O20 1.757(12) 5_445
W1 O1 1.678(7) .
W1 O10 1.875(6) .
W1 O7 1.880(7) .
W1 O8 1.902(7) .
W1 O9 1.927(7) .
W1 O19 2.320(9) .
W1 O22 2.384(8) 5_445
W2 O2 1.692(5) .
W2 O12 1.815(6) .
W2 O13 1.873(6) .
W2 O11 1.881(6) .
W2 O14 2.028(6) .
W2 O20 2.343(10) .
W2 K1 4.100(10) 6
W3 O3 1.691(6) .
W3 O12 1.854(6) .
W3 O16 1.887(6) .
W3 O10 1.904(6) .
W3 O15 1.976(7) .
W3 O20 2.323(10) .
W4 O4 1.688(7) .
W4 O9 1.834(7) .
W4 O18 1.871(6) 5_445
W4 O17 1.883(8) .
W4 O13 1.919(6) .
W4 O19 2.316(9) .
W4 O21 2.341(8) 5_445
W5 O5 1.740(7) .
W5 O16 1.896(6) 5_445
W5 O11 1.895(6) .
W5 O7 1.922(6) 5_445
W5 O17 1.928(7) .
W5 O21 2.284(9) 5_445
W5 O22 2.330(8) .
W5 K2 4.053(17) 3_445
W6 O6 1.685(6) .
W6 O8 1.896(7) 5_445
W6 O18 1.922(7) .
W6 O15 2.043(7) .
W6 O14 2.022(6) .
W6 O20 2.326(10) .
O2 K1 2.822(11) 6
O5 K2 3.175(18) 3_445
O7 Ru5 1.922(6) 5_445
O7 W5 1.922(6) 5_445
O7 K2 3.17(2) 7
O8 Ru6 1.896(7) 5_445
O8 W6 1.896(7) 5_445
O16 Ru5 1.896(6) 5_445
O16 W5 1.896(6) 5_445
O18 Ru4 1.871(6) 5_445
O18 W4 1.871(6) 5_445
O19 O22 1.735(13) 5_445
O19 O21 1.769(13) 5_445
O21 O22 1.718(12) 5_445
O21 O19 1.769(13) 5_445
O21 Ru5 2.284(9) 5_445
O21 W5 2.284(9) 5_445
O21 W4 2.341(8) 5_445
O21 Ru4 2.341(8) 5_445
O22 O21 1.718(12) 5_445
O22 O19 1.735(13) 5_445
O22 W1 2.384(8) 5_445
O22 Ru1 2.384(8) 5_445
Cu1 N1 2.019(4) .
Cu1 N1 2.019(4) 2_335
Cu1 N4 2.038(6) 7_545
Cu1 N3 2.040(6) .
Cu2 N6 2.018(7) .
Cu2 N5 2.037(7) 7_556
Cu2 N2 2.046(5) 2_345
Cu2 N2 2.046(5) .
N1 C5 1.317(8) .
N1 C1 1.339(8) .
N2 C10 1.299(9) .
N2 C6 1.298(9) .
N3 C11 1.330(6) .
N3 C11 1.330(6) 2_335
N4 C16 1.350(7) .
N4 C16 1.350(7) 2_335
N4 Cu1 2.038(6) 7_546
N5 C17 1.349(8) 2_345
N5 C17 1.349(8) .
N5 Cu2 2.037(7) 7
N6 C22 1.326(9) .
N6 C22 1.326(9) 2_345
C1 C2 1.371(8) .
C1 H1A 0.9300 .
C2 C3 1.370(8) .
C2 H2A 0.9300 .
C3 C4 1.369(8) .
C3 C8 1.502(7) .
C4 C5 1.390(8) .
C4 K2 3.386(17) 3_445
C4 H4A 0.9300 .
C5 K2 3.401(17) 3_445
C5 H5A 0.9300 .
C6 C7 1.384(8) .
C6 H6A 0.9300 .
C7 C8 1.367(9) .
C7 H7A 0.9300 .
C8 C9 1.391(9) .
C9 C10 1.393(9) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.373(8) .
C11 H11A 0.9300 .
C12 C13 1.390(7) .
C12 H12A 0.9300 .
C13 C12 1.390(7) 2_335
C13 C14 1.523(10) .
C14 C15 1.383(7) 2_335
C14 C15 1.383(7) .
C15 C16 1.346(8) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.370(8) .
C17 H17A 0.9300 .
C18 C19 1.393(7) .
C18 H18A 0.9300 .
C19 C18 1.393(7) 2_345
C19 C20 1.515(11) .
C20 C21 1.383(8) 2_345
C20 C21 1.383(8) .
C21 C22 1.398(9) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
K1 O10W 2.71(2) 6_665
K1 O3W 2.77(2) .
K1 O2 2.822(11) 6_665
K1 O7W 3.24(2) 5_455
K1 W2 4.100(10) 6_665
K1 K2 4.42(2) 5_455
K2 O7W 2.68(3) .
K2 O9W 2.91(3) .
K2 O5 3.175(18) 3_455
K2 O7 3.17(2) 7_556
K2 C4 3.386(17) 3_455
K2 C5 3.401(17) 3_455
K2 Ru5 4.053(17) 3_455
K2 W5 4.053(17) 3_455
K2 K1 4.42(2) 5_455
O7W K1 3.24(2) 5_455
O10W K1 2.71(2) 6
