#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:44:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179153 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/14/4311402.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_4311402
loop_
_publ_author_name
'Tomasz Korzeniak'
'Katarzyna Stadnicka'
'Michał Rams'
'Barbara Sieklucka'
_publ_section_title
;
 Grid-Type Two-Dimensional Magnetic Multinuclear Metal Complex: Strands of
 {[CuII(μ-4,4'-bpy)]2+}n Cross-Linked by Octacyanotungstate(V) Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4811
_journal_page_last               4813
_journal_paper_doi               10.1021/ic049402o
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         3[Cu(4,4'-bpy)2],2[W(CN)8],6(DMF),2(H2O)
_chemical_formula_sum            'C64 H70 Cu3 N28 O8 W2'
_chemical_formula_weight         1917.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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            2
_cell_length_a                   17.6167(1)
_cell_length_b                   19.0794(3)
_cell_length_c                   11.1204(4)
_cell_measurement_reflns_used    3613
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.753
_cell_volume                     3737.75(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL DENZO and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ and ω scans to fill Ewald sphere'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    3.977
_exptl_absorpt_correction_T_max  0.7682
_exptl_absorpt_correction_T_min  0.2677
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1898
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.726
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.250
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0516P)²+0.2858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                6386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049402osi20040507_055914.cif
_cod_data_source_block           1
_cod_database_code               4311402
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_number_total      22809
_reflns_number_unique            6555
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.772830(12) 0.549186(11) 1.718611(19) 0.02252(8) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 1.85957(9) 0.0327(3) Uani 1 2 d S . .
Cu3 Cu 0.46441(4) 0.18430(4) 1.26529(6) 0.02582(16) Uani 1 1 d . . .
C11 C 0.7946(4) 0.5360(5) 1.9088(7) 0.0484(19) Uani 1 1 d . . .
N11 N 0.8054(5) 0.5314(6) 2.0085(6) 0.081(3) Uani 1 1 d . . .
C12 C 0.6618(3) 0.5469(3) 1.8022(5) 0.0274(12) Uani 1 1 d . . .
N12 N 0.6032(3) 0.5437(3) 1.8454(5) 0.0368(12) Uani 1 1 d . . .
C13 C 0.8546(3) 0.4641(3) 1.7366(5) 0.0293(13) Uani 1 1 d . . .
N13 N 0.8937(3) 0.4168(3) 1.7401(5) 0.0364(13) Uani 1 1 d . . .
C14 C 0.7177(4) 0.4546(4) 1.6567(7) 0.0407(15) Uani 1 1 d . . .
N14 N 0.6912(4) 0.4033(4) 1.6260(8) 0.063(2) Uani 1 1 d . . .
C15 C 0.8807(4) 0.6052(3) 1.7270(6) 0.0274(12) Uani 1 1 d . . .
N15 N 0.9364(3) 0.6343(3) 1.7320(5) 0.0270(10) Uani 1 1 d . . .
C16 C 0.6977(4) 0.5970(4) 1.5874(7) 0.0471(19) Uani 1 1 d . . .
N16 N 0.6593(5) 0.6219(5) 1.5177(8) 0.075(3) Uani 1 1 d . . .
C17 C 0.8246(4) 0.5361(4) 1.5408(6) 0.0359(15) Uani 1 1 d . . .
N17 N 0.8518(4) 0.5302(4) 1.4519(5) 0.059(2) Uani 1 1 d . . .
C18 C 0.7490(4) 0.6529(4) 1.7888(10) 0.055(2) Uani 1 1 d . . .
N18 N 0.7331(5) 0.7061(4) 1.8266(11) 0.093(3) Uani 1 1 d . . .
N20 N 0.5000 0.5000 1.0420(7) 0.0328(17) Uani 1 2 d S . .
C21 C 0.5278(4) 0.5551(4) 1.1043(6) 0.0406(15) Uani 1 1 d . . .
H21 H 0.5474 0.5931 1.0622 0.049 Uiso 1 1 calc R . .
C22 C 0.5282(4) 0.5567(4) 1.2277(6) 0.0420(15) Uani 1 1 d . . .
H22 H 0.5474 0.5958 1.2676 0.050 Uiso 1 1 calc R . .
C23 C 0.5000 0.5000 1.2936(9) 0.036(2) Uani 1 2 d S . .
C24 C 0.5000 0.5000 1.4273(8) 0.034(2) Uani 1 2 d S . .
C25 C 0.5176(4) 0.4400(4) 1.4914(6) 0.0420(17) Uani 1 1 d . . .
H25 H 0.5290 0.3985 1.4515 0.050 Uiso 1 1 calc R . .
C26 C 0.5179(4) 0.4427(4) 1.6157(6) 0.0397(16) Uani 1 1 d . . .
H26 H 0.5312 0.4026 1.6583 0.048 Uiso 1 1 calc R . .
N27 N 0.5000 0.5000 1.6767(7) 0.0355(19) Uani 1 2 d S . .
O28 O 0.5636(3) 0.3862(3) 0.8841(5) 0.0563(15) Uani 1 1 d . . .
C28 C 0.6320(6) 0.3854(5) 0.9117(9) 0.065(2) Uani 1 1 d . . .
H28 H 0.6587 0.4269 0.9006 0.078 Uiso 1 1 calc R . .
N28 N 0.6703(4) 0.3328(4) 0.9544(6) 0.0536(17) Uani 1 1 d . . .
C29 C 0.1864(5) 0.2817(5) 1.3555(11) 0.074(3) Uani 1 1 d . . .
H29A H 0.1536 0.3203 1.3365 0.089 Uiso 1 1 calc R . .
H29B H 0.1940 0.2797 1.4409 0.089 Uiso 1 1 calc R . .
H29C H 0.1636 0.2388 1.3286 0.089 Uiso 1 1 calc R . .
C30 C 0.2706(5) 0.3586(5) 1.2350(9) 0.066(2) Uani 1 1 d . . .
H30A H 0.2239 0.3845 1.2355 0.079 Uiso 1 1 calc R . .
H30B H 0.2863 0.3506 1.1535 0.079 Uiso 1 1 calc R . .
H30C H 0.3090 0.3849 1.2764 0.079 Uiso 1 1 calc R . .
N31 N 0.4649(3) 0.1858(3) 0.4457(4) 0.0272(11) Uani 1 1 d . . .
C32 C 0.4551(4) 0.2449(4) 0.5076(6) 0.0363(16) Uani 1 1 d . . .
H32 H 0.4486 0.2864 0.4650 0.044 Uiso 1 1 calc R . .
C33 C 0.4540(4) 0.2477(3) 0.6321(5) 0.0352(15) Uani 1 1 d . . .
H33 H 0.4455 0.2900 0.6714 0.042 Uiso 1 1 calc R . .
C34 C 0.4656(4) 0.1868(3) 0.6977(5) 0.0291(13) Uani 1 1 d . . .
C35 C 0.4771(4) 0.1251(4) 0.6324(5) 0.0353(15) Uani 1 1 d . . .
H35 H 0.4857 0.0831 0.6725 0.042 Uiso 1 1 calc R . .
C36 C 0.4756(5) 0.1267(4) 0.5079(6) 0.0375(17) Uani 1 1 d . . .
H36 H 0.4824 0.0850 0.4659 0.045 Uiso 1 1 calc R . .
C37 C 0.4893(5) 0.1317(4) 1.0221(6) 0.0379(16) Uani 1 1 d . . .
H37 H 0.5066 0.0927 1.0642 0.045 Uiso 1 1 calc R . .
C38 C 0.4896(5) 0.1293(4) 0.8977(6) 0.046(2) Uani 1 1 d . . .
H38 H 0.5069 0.0896 0.8577 0.055 Uiso 1 1 calc R . .
C39 C 0.4636(4) 0.1873(3) 0.8325(5) 0.0299(13) Uani 1 1 d . . .
C40 C 0.4377(4) 0.2430(4) 0.8960(6) 0.0369(16) Uani 1 1 d . . .
H40 H 0.4185 0.2818 0.8556 0.044 Uiso 1 1 calc R . .
C41 C 0.4393(4) 0.2427(4) 1.0204(6) 0.0363(16) Uani 1 1 d . . .
H41 H 0.4219 0.2820 1.0615 0.044 Uiso 1 1 calc R . .
N42 N 0.4653(3) 0.1871(3) 1.0848(4) 0.0273(11) Uani 1 1 d . . .
O43 O 0.3795(3) 0.2542(2) 1.2627(4) 0.0353(10) Uani 1 1 d . . .
C43 C 0.3142(4) 0.2459(4) 1.3065(6) 0.0389(16) Uani 1 1 d . . .
H43 H 0.3045 0.2050 1.3492 0.047 Uiso 1 1 calc R . .
N43 N 0.2594(3) 0.2913(3) 1.2956(6) 0.0450(14) Uani 1 1 d . . .
C44 C 0.7517(5) 0.3384(6) 0.9813(11) 0.070(3) Uani 1 1 d . . .
H44A H 0.7700 0.2943 1.0111 0.084 Uiso 1 1 calc R . .
H44B H 0.7596 0.3741 1.0410 0.084 Uiso 1 1 calc R . .
H44C H 0.7788 0.3506 0.9093 0.084 Uiso 1 1 calc R . .
C45 C 0.6360(8) 0.2657(7) 0.9726(15) 0.101(4) Uani 1 1 d . . .
H45A H 0.6730 0.2338 1.0043 0.121 Uiso 1 1 calc R . .
H45B H 0.6173 0.2482 0.8973 0.121 Uiso 1 1 calc R . .
H45C H 0.5947 0.2701 1.0284 0.121 Uiso 1 1 calc R . .
O46 O 0.5667(4) 0.3042(4) 1.2867(8) 0.0784(19) Uani 1 1 d . . .
C46 C 0.6319(8) 0.2974(6) 1.3228(10) 0.077(3) Uani 1 1 d . . .
H46 H 0.6438 0.2542 1.3569 0.093 Uiso 1 1 calc R . .
N46 N 0.6881(6) 0.3443(6) 1.3193(9) 0.086(3) Uani 1 1 d . . .
C47 C 0.6751(7) 0.4141(7) 1.2728(15) 0.113(5) Uani 1 1 d . . .
H47A H 0.7215 0.4404 1.2762 0.136 Uiso 1 1 calc R . .
H47B H 0.6371 0.4370 1.3204 0.136 Uiso 1 1 calc R . .
H47C H 0.6582 0.4111 1.1909 0.136 Uiso 1 1 calc R . .
C48 C 0.7654(7) 0.3283(9) 1.3620(12) 0.114(5) Uani 1 1 d . . .
H48A H 0.7973 0.3687 1.3511 0.137 Uiso 1 1 calc R . .
H48B H 0.7857 0.2897 1.3170 0.137 Uiso 1 1 calc R . .
H48C H 0.7637 0.3163 1.4458 0.137 Uiso 1 1 calc R . .
O49 O 0.3978(5) -0.0025(5) 0.7862(7) 0.107(3) Uani 1 1 d . . .
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'
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
_geom_angle_publ_flag
C14 W1 C11 107.1(3) . . ?
C14 W1 C12 73.4(2) . . ?
C11 W1 C12 74.8(2) . . ?
C14 W1 C18 142.1(2) . . ?
C11 W1 C18 77.8(4) . . ?
C12 W1 C18 71.9(3) . . ?
C14 W1 C16 82.1(3) . . ?
C11 W1 C16 144.5(3) . . ?
C12 W1 C16 75.3(2) . . ?
C18 W1 C16 75.0(4) . . ?
C14 W1 C13 72.8(2) . . ?
C11 W1 C13 72.9(3) . . ?
C12 W1 C13 122.9(2) . . ?
C18 W1 C13 140.7(3) . . ?
C16 W1 C13 141.0(3) . . ?
C14 W1 C15 144.5(2) . . ?
C11 W1 C15 82.0(3) . . ?
C12 W1 C15 141.0(2) . . ?
C18 W1 C15 72.9(2) . . ?
C16 W1 C15 110.7(3) . . ?
C13 W1 C15 77.6(2) . . ?
C14 W1 C17 78.7(3) . . ?
C11 W1 C17 142.6(3) . . ?
C12 W1 C17 139.5(2) . . ?
C18 W1 C17 120.6(3) . . ?
C16 W1 C17 72.2(3) . . ?
C13 W1 C17 73.9(2) . . ?
C15 W1 C17 74.5(2) . . ?
N12 Cu2 N12 171.0(3) 2_665 . ?
N12 Cu2 N20 94.50(15) 2_665 1_556 ?
N12 Cu2 N20 94.50(15) . 1_556 ?
N12 Cu2 N27 85.50(15) 2_665 . ?
N12 Cu2 N27 85.50(15) . . ?
N20 Cu2 N27 180.000(5) 1_556 . ?
N15 Cu3 O43 166.9(2) 4_648 . ?
N15 Cu3 N31 89.3(2) 4_648 1_556 ?
O43 Cu3 N31 90.47(19) . 1_556 ?
N15 Cu3 N42 91.2(2) 4_648 . ?
O43 Cu3 N42 88.5(2) . . ?
N31 Cu3 N42 177.5(2) 1_556 . ?
N15 Cu3 N13 94.2(2) 4_648 3_458 ?
O43 Cu3 N13 98.8(2) . 3_458 ?
N31 Cu3 N13 92.3(2) 1_556 3_458 ?
N42 Cu3 N13 90.0(2) . 3_458 ?
N11 C11 W1 177.7(9) . . ?
N12 C12 W1 178.0(6) . . ?
C12 N12 Cu2 151.1(6) . . ?
N13 C13 W1 174.6(6) . . ?
C13 N13 Cu3 174.3(5) . 3_558 ?
N14 C14 W1 177.1(7) . . ?
N15 C15 W1 179.6(6) . . ?
C15 N15 Cu3 177.9(5) . 4_658 ?
N16 C16 W1 179.1(7) . . ?
N17 C17 W1 178.6(7) . . ?
N18 C18 W1 176.7(7) . . ?
C21 N20 C21 118.2(8) . 2_665 ?
C21 N20 Cu2 120.9(4) . 1_554 ?
C21 N20 Cu2 120.9(4) 2_665 1_554 ?
N20 C21 C22 122.2(7) . . ?
N20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C23 120.2(7) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C22 116.8(9) 2_665 . ?
C22 C23 C24 121.6(5) 2_665 . ?
C22 C23 C24 121.6(5) . . ?
C25 C24 C25 118.0(9) 2_665 . ?
C25 C24 C23 121.0(5) 2_665 . ?
C25 C24 C23 121.0(5) . . ?
C24 C25 C26 119.0(8) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N27 C26 C25 122.8(7) . . ?
N27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C26 N27 C26 118.4(8) 2_665 . ?
C26 N27 Cu2 120.8(4) 2_665 . ?
C26 N27 Cu2 120.8(4) . . ?
O28 C28 N28 127.1(9) . . ?
O28 C28 H28 116.4 . . ?
N28 C28 H28 116.4 . . ?
C28 N28 C45 121.6(8) . . ?
C28 N28 C44 121.7(8) . . ?
C45 N28 C44 116.7(8) . . ?
N43 C29 H29A 109.5 . . ?
N43 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N43 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N43 C30 H30A 109.5 . . ?
N43 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N43 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 N31 C36 117.7(5) . . ?
C32 N31 Cu3 121.9(4) . 1_554 ?
C36 N31 Cu3 120.4(4) . 1_554 ?
N31 C32 C33 123.4(6) . . ?
N31 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C32 C33 C34 119.4(6) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 116.9(5) . . ?
C33 C34 C39 121.1(6) . . ?
C35 C34 C39 121.9(6) . . ?
C36 C35 C34 119.9(6) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
N31 C36 C35 122.5(6) . . ?
N31 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
N42 C37 C38 123.3(6) . . ?
N42 C37 H37 118.3 . . ?
C38 C37 H37 118.3 . . ?
C37 C38 C39 119.3(6) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 117.4(6) . . ?
C40 C39 C34 122.3(6) . . ?
C38 C39 C34 120.3(6) . . ?
C39 C40 C41 120.8(6) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
N42 C41 C40 122.5(6) . . ?
N42 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
C37 N42 C41 116.7(6) . . ?
C37 N42 Cu3 120.2(4) . . ?
C41 N42 Cu3 123.1(4) . . ?
C43 O43 Cu3 126.4(4) . . ?
O43 C43 N43 124.0(7) . . ?
O43 C43 H43 118.0 . . ?
N43 C43 H43 118.0 . . ?
C43 N43 C29 121.8(7) . . ?
C43 N43 C30 121.8(7) . . ?
C29 N43 C30 116.0(7) . . ?
N28 C44 H44A 109.5 . . ?
N28 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N28 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N28 C45 H45A 109.5 . . ?
N28 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N28 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O46 C46 N46 127.9(11) . . ?
O46 C46 H46 116.1 . . ?
N46 C46 H46 116.1 . . ?
C46 N46 C47 120.7(11) . . ?
C46 N46 C48 122.5(12) . . ?
C47 N46 C48 116.8(13) . . ?
N46 C47 H47A 109.5 . . ?
N46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N46 C48 H48A 109.5 . . ?
N46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N17 O49 N11 123.4(4) 3_457 3_458 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C14 2.162(7) . ?
W1 C11 2.164(8) . ?
W1 C12 2.166(5) . ?
W1 C18 2.168(7) . ?
W1 C16 2.170(7) . ?
W1 C13 2.179(6) . ?
W1 C15 2.183(6) . ?
W1 C17 2.192(7) . ?
Cu2 N12 2.007(5) 2_665 ?
Cu2 N12 2.007(5) . ?
Cu2 N20 2.028(8) 1_556 ?
Cu2 N27 2.034(7) . ?
Cu3 N15 1.992(5) 4_648 ?
Cu3 O43 2.003(4) . ?
Cu3 N31 2.006(5) 1_556 ?
Cu3 N42 2.008(5) . ?
Cu3 N13 2.297(5) 3_458 ?
C11 N11 1.129(10) . ?
C12 N12 1.140(8) . ?
C13 N13 1.137(8) . ?
N13 Cu3 2.297(5) 3_558 ?
C14 N14 1.138(9) . ?
C15 N15 1.128(8) . ?
N15 Cu3 1.992(5) 4_658 ?
C16 N16 1.134(10) . ?
C17 N17 1.105(9) . ?
C18 N18 1.134(10) . ?
N20 C21 1.351(8) . ?
N20 C21 1.351(8) 2_665 ?
N20 Cu2 2.028(8) 1_554 ?
C21 C22 1.372(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.399(9) . ?
C22 H22 0.9300 . ?
C23 C22 1.399(9) 2_665 ?
C23 C24 1.487(14) . ?
C24 C25 1.383(9) 2_665 ?
C24 C25 1.383(9) . ?
C25 C26 1.384(10) . ?
C25 H25 0.9300 . ?
C26 N27 1.324(9) . ?
C26 H26 0.9300 . ?
N27 C26 1.324(9) 2_665 ?
O28 C28 1.245(11) . ?
C28 N28 1.298(11) . ?
C28 H28 0.9300 . ?
N28 C45 1.430(14) . ?
N28 C44 1.469(12) . ?
C29 N43 1.460(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N43 1.464(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N31 C32 1.332(9) . ?
N31 C36 1.336(9) . ?
N31 Cu3 2.006(5) 1_554 ?
C32 C33 1.386(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.397(9) . ?
C34 C39 1.500(8) . ?
C35 C36 1.385(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 N42 1.335(9) . ?
C37 C38 1.385(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.400(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.354(10) . ?
C40 C41 1.383(10) . ?
C40 H40 0.9300 . ?
C41 N42 1.359(8) . ?
C41 H41 0.9300 . ?
O43 C43 1.260(8) . ?
C43 N43 1.301(9) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
O46 C46 1.224(14) . ?
C46 N46 1.335(15) . ?
C46 H46 0.9300 . ?
N46 C47 1.446(16) . ?
N46 C48 1.475(16) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
O49 N17 2.818(10) 3_457 ?
O49 N11 2.858(11) 3_458 ?
