#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:19:26 +0100 (vie 06 de nov de 2020) $
#$Revision: 258855 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/52/7705251.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_7705251
loop_
_publ_author_name
'Shen, Guodong'
'Wang, Zeyou'
'Huang, Xianqiang'
'Gong, Shuwen'
'Zhang, Jiangong'
'Tang, Zhenfei'
'Sun, Manman'
'Lv, Xin'
_publ_section_title
;
 Bonded- and discreted-Lindqvist hexatungstate-based copper hybrids as
 heterogeneous catalysts for the one-pot synthesis of 2-phenylquinoxalines
 via 2-haloanilines with vinyl azides or
 3-phenyl-2H-azirines.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13993
_journal_page_last               13998
_journal_paper_doi               10.1039/d0dt02625e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C48 H46 Cu4 N8 O29 W6'
_chemical_formula_weight         2556.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-09 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                108.267(3)
_cell_angle_beta                 101.159(2)
_cell_angle_gamma                106.443(3)
_cell_formula_units_Z            1
_cell_length_a                   10.6500(9)
_cell_length_b                   12.1479(11)
_cell_length_c                   13.1931(12)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.193
_cell_measurement_theta_min      3.3095
_cell_volume                     1478.0(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7550
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.015
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_min         2.258
_exptl_absorpt_coefficient_mu    13.126
_exptl_absorpt_correction_T_max  0.2138
_exptl_absorpt_correction_T_min  0.1603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.872
_exptl_crystal_description       block
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         4.175
_refine_diff_density_min         -4.097
_refine_diff_density_rms         0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5156
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1118P)²+61.0228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.1953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4232
_reflns_number_total             5156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02625e2.cif
_cod_data_source_block           161026c
_cod_depositor_comments
'Adding full bibliography for 7705251--7705253.cif.'
_cod_database_code               7705251
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.160
_shelx_estimated_absorpt_t_max   0.214
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.35147(8) 0.45153(8) 0.32830(7) 0.0299(3) Uani 1 1 d . U . . .
W2 W 0.36228(7) 0.58847(6) 0.58569(6) 0.0179(2) Uani 1 1 d . U . . .
W3 W 0.62263(8) 0.68911(7) 0.49864(7) 0.0272(2) Uani 1 1 d . U . . .
Cu1 Cu 0.17348(18) 0.09212(17) 0.19855(16) 0.0114(4) Uani 1 1 d . U . . .
Cu2 Cu 0.13457(18) 0.22210(17) 0.05099(15) 0.0101(4) Uani 1 1 d . U . . .
N1 N 0.3091(13) 0.0157(12) 0.2451(11) 0.013(3) Uani 1 1 d . . . . .
N2 N 0.0652(13) -0.0032(12) 0.2754(11) 0.012(3) Uani 1 1 d . . . . .
N3 N 0.2355(13) 0.2918(12) -0.0446(10) 0.011(3) Uani 1 1 d . . . . .
N4 N -0.0116(13) 0.2728(12) -0.0225(10) 0.011(3) Uani 1 1 d . . . . .
O1 O 0.2391(11) 0.4095(11) 0.1999(9) 0.0170(18) Uani 1 1 d . U . . .
O2 O 0.7183(13) 0.7029(12) 0.6424(10) 0.0248(10) Uani 1 1 d . U . . .
O3 O 0.2608(11) 0.5231(10) 0.4280(9) 0.0135(16) Uani 1 1 d . U . . .
O4 O 0.2605(11) 0.6513(11) 0.6500(9) 0.016(2) Uani 1 1 d . U . . .
O5 O 0.5103(11) 0.6154(10) 0.7119(9) 0.0128(16) Uani 1 1 d . U . . .
O6 O 0.500000 0.500000 0.500000 0.0139(19) Uani 1 2 d S U P . .
O7 O 0.2900(11) 0.4155(10) 0.5709(9) 0.0141(16) Uani 1 1 d . U . . .
O8 O 0.4716(13) 0.6105(12) 0.3565(11) 0.0273(9) Uani 1 1 d . U . . .
O9 O 0.4809(11) 0.7225(10) 0.5650(9) 0.0129(16) Uani 1 1 d . U . . .
O10 O 0.7040(11) 0.8271(11) 0.4941(10) 0.018(2) Uani 1 1 d . U . . .
O11 O 0.2683(11) 0.1560(11) 0.1053(9) 0.0153(18) Uani 1 1 d . U . . .
H11B H 0.346890 0.212814 0.143411 0.018 Uiso 1 1 d R U . . .
O12 O 0.0300(11) 0.1417(11) 0.1306(9) 0.0155(19) Uani 1 1 d . U . . .
O13 O 0.4060(14) 0.7922(14) 0.9071(12) 0.036(3) Uani 1 1 d . U . . .
H13C H 0.372165 0.746496 0.837324 0.044 Uiso 1 1 d R U . . .
H13D H 0.374855 0.850636 0.920014 0.044 Uiso 1 1 d R U . . .
O14 O 0.280(2) -0.0232(16) 0.9173(14) 0.063(5) Uani 1 1 d . . . . .
H14C H 0.294402 0.038241 0.977123 0.076 Uiso 1 1 d R U . . .
H14D H 0.194302 -0.066979 0.892473 0.076 Uiso 1 1 d R U . . .
O15 O 0.9787(15) 0.2953(16) 0.3205(16) 0.055(5) Uani 1 1 d . . . . .
H15C H 1.062837 0.314793 0.355458 0.066 Uiso 1 1 d R U . . .
H15D H 0.962107 0.244213 0.253988 0.066 Uiso 1 1 d R U . . .
C1 C 0.4299(17) 0.0279(16) 0.2269(15) 0.020(4) Uani 1 1 d . . . . .
H1 H 0.458275 0.072566 0.184346 0.024 Uiso 1 1 calc R U . . .
C2 C 0.5154(17) -0.0265(18) 0.2717(16) 0.024(4) Uani 1 1 d . . . . .
H2 H 0.598946 -0.017547 0.257072 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4799(18) -0.0909(18) 0.3350(16) 0.028(4) Uani 1 1 d . U . . .
H3 H 0.538987 -0.123907 0.365634 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3477(17) -0.1076(16) 0.3542(14) 0.018(3) Uani 1 1 d . . . . .
C5 C 0.2694(15) -0.0502(14) 0.3066(12) 0.011(3) Uani 1 1 d . . . . .
C6 C 0.1346(15) -0.0627(14) 0.3206(13) 0.011(3) Uani 1 1 d . . . . .
C7 C 0.0835(16) -0.1335(14) 0.3816(13) 0.013(3) Uani 1 1 d . U . . .
C8 C 0.1709(19) -0.1865(17) 0.4314(15) 0.024(4) Uani 1 1 d . . . . .
H8 H 0.141266 -0.228776 0.475315 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2972(19) -0.1760(17) 0.4154(15) 0.024(4) Uani 1 1 d . . . . .
H9 H 0.349420 -0.214638 0.445479 0.029 Uiso 1 1 calc R U . . .
C10 C -0.0492(17) -0.1427(16) 0.3916(13) 0.020(4) Uani 1 1 d . . . . .
H10 H -0.088603 -0.189218 0.429214 0.023 Uiso 1 1 calc R U . . .
C11 C -0.1189(17) -0.0816(16) 0.3447(14) 0.019(3) Uani 1 1 d . . . . .
H11 H -0.204985 -0.085810 0.352104 0.022 Uiso 1 1 calc R U . . .
C12 C -0.0606(17) -0.0127(16) 0.2855(14) 0.019(3) Uani 1 1 d . . . . .
H12 H -0.109649 0.026635 0.253123 0.022 Uiso 1 1 calc R U . . .
C13 C 0.3592(17) 0.2986(18) -0.0564(14) 0.021(4) Uani 1 1 d . . . . .
H13 H 0.409747 0.263457 -0.019809 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4148(17) 0.3576(17) -0.1227(15) 0.021(4) Uani 1 1 d . U . . .
H14 H 0.500126 0.358741 -0.130077 0.025 Uiso 1 1 calc R U . . .
C15 C 0.3467(17) 0.4132(17) -0.1762(14) 0.020(4) Uani 1 1 d . . . . .
H15 H 0.385117 0.453953 -0.218215 0.024 Uiso 1 1 calc R U . . .
C16 C 0.2138(15) 0.4064(14) -0.1653(12) 0.010(3) Uani 1 1 d . . . . .
C17 C 0.1638(15) 0.3439(14) -0.1002(12) 0.010(3) Uani 1 1 d . . . . .
C18 C 0.0280(14) 0.3327(14) -0.0886(11) 0.008(3) Uani 1 1 d . . . . .
C19 C -0.0506(16) 0.3869(14) -0.1418(13) 0.012(3) Uani 1 1 d . . . . .
C20 C 0.0023(17) 0.4493(15) -0.2088(13) 0.016(3) Uani 1 1 d . . . . .
H20 H -0.050058 0.483613 -0.244813 0.019 Uiso 1 1 calc R U . . .
C21 C 0.1289(16) 0.4587(15) -0.2202(13) 0.017(3) Uani 1 1 d . U . . .
H21 H 0.161607 0.499612 -0.264126 0.020 Uiso 1 1 calc R U . . .
C22 C -0.1815(16) 0.3723(16) -0.1259(14) 0.019(4) Uani 1 1 d . U . . .
H22 H -0.239866 0.402764 -0.161052 0.023 Uiso 1 1 calc R U . . .
C23 C -0.2216(16) 0.3117(17) -0.0569(14) 0.018(3) Uani 1 1 d . . . . .
H23 H -0.306163 0.303254 -0.044382 0.022 Uiso 1 1 calc R U . . .
C24 C -0.1339(15) 0.2636(15) -0.0063(13) 0.013(3) Uani 1 1 d . . . . .
H24 H -0.161665 0.224081 0.040008 0.015 Uiso 1 1 calc R 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'
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
O1 W1 O8 103.1(5) . . ?
O1 W1 O3 102.4(5) . . ?
O8 W1 O3 90.1(5) . . ?
O1 W1 O5 101.6(5) . 2_666 ?
O8 W1 O5 89.3(5) . 2_666 ?
O3 W1 O5 155.4(4) . 2_666 ?
O1 W1 O2 100.8(5) . 2_666 ?
O8 W1 O2 155.9(5) . 2_666 ?
O3 W1 O2 87.1(5) . 2_666 ?
O5 W1 O2 83.6(5) 2_666 2_666 ?
O1 W1 O6 177.8(4) . . ?
O8 W1 O6 79.0(4) . . ?
O3 W1 O6 78.2(3) . . ?
O5 W1 O6 77.6(3) 2_666 . ?
O2 W1 O6 77.0(4) 2_666 . ?
O1 W1 W3 136.5(4) . . ?
O8 W1 W3 33.4(4) . . ?
O3 W1 W3 84.1(3) . . ?
O5 W1 W3 82.0(3) 2_666 . ?
O2 W1 W3 122.5(4) 2_666 . ?
O6 W1 W3 45.59(2) . . ?
O4 W2 O9 103.7(5) . . ?
O4 W2 O5 102.0(5) . . ?
O9 W2 O5 88.7(5) . . ?
O4 W2 O3 103.4(5) . . ?
O9 W2 O3 87.9(5) . . ?
O5 W2 O3 154.5(4) . . ?
O4 W2 O7 102.6(5) . . ?
O9 W2 O7 153.7(4) . . ?
O5 W2 O7 86.8(4) . . ?
O3 W2 O7 85.1(5) . . ?
O4 W2 O6 178.8(4) . . ?
O9 W2 O6 77.3(3) . . ?
O5 W2 O6 77.4(3) . . ?
O3 W2 O6 77.2(3) . . ?
O7 W2 O6 76.4(3) . . ?
O10 W3 O7 104.1(5) . 2_666 ?
O10 W3 O2 104.0(6) . . ?
O7 W3 O2 90.6(5) 2_666 . ?
O10 W3 O9 101.9(5) . . ?
O7 W3 O9 153.8(5) 2_666 . ?
O2 W3 O9 86.3(5) . . ?
O10 W3 O8 100.8(5) . . ?
O7 W3 O8 87.8(5) 2_666 . ?
O2 W3 O8 154.7(6) . . ?
O9 W3 O8 84.0(5) . . ?
O10 W3 O6 176.9(4) . . ?
O7 W3 O6 77.7(3) 2_666 . ?
O2 W3 O6 78.4(4) . . ?
O9 W3 O6 76.2(3) . . ?
O8 W3 O6 76.6(4) . . ?
O10 W3 W1 132.4(4) . . ?
O7 W3 W1 81.2(3) 2_666 . ?
O2 W3 W1 123.4(4) . . ?
O9 W3 W1 78.8(3) . . ?
O8 W3 W1 31.5(4) . . ?
O6 W3 W1 45.10(2) . . ?
O11 Cu1 O12 83.2(4) . . ?
O11 Cu1 N1 95.1(5) . . ?
O12 Cu1 N1 170.6(5) . . ?
O11 Cu1 N2 170.4(5) . . ?
O12 Cu1 N2 98.2(5) . . ?
N1 Cu1 N2 82.0(5) . . ?
O12 Cu2 O11 83.3(4) . . ?
O12 Cu2 N4 97.5(5) . . ?
O11 Cu2 N4 173.2(5) . . ?
O12 Cu2 N3 174.9(5) . . ?
O11 Cu2 N3 96.6(5) . . ?
N4 Cu2 N3 81.9(5) . . ?
O12 Cu2 O1 94.2(4) . . ?
O11 Cu2 O1 92.7(4) . . ?
N4 Cu2 O1 93.9(4) . . ?
N3 Cu2 O1 90.9(5) . . ?
C1 N1 C5 118.9(14) . . ?
C1 N1 Cu1 128.3(11) . . ?
C5 N1 Cu1 112.8(10) . . ?
C12 N2 C6 119.3(13) . . ?
C12 N2 Cu1 128.7(11) . . ?
C6 N2 Cu1 112.0(9) . . ?
C13 N3 C17 117.4(13) . . ?
C13 N3 Cu2 130.5(11) . . ?
C17 N3 Cu2 112.0(9) . . ?
C24 N4 C18 118.0(13) . . ?
C24 N4 Cu2 128.3(10) . . ?
C18 N4 Cu2 113.5(10) . . ?
W1 O1 Cu2 131.1(6) . . ?
W3 O2 W1 113.7(6) . 2_666 ?
W1 O3 W2 114.8(5) . . ?
W2 O5 W1 114.5(5) . 2_666 ?
W1 O6 W1 180.0 2_666 . ?
W1 O6 W3 90.69(3) 2_666 . ?
W1 O6 W3 89.31(3) . . ?
W1 O6 W3 89.31(3) 2_666 2_666 ?
W1 O6 W3 90.69(3) . 2_666 ?
W3 O6 W3 180.0 . 2_666 ?
W1 O6 W2 90.41(3) 2_666 . ?
W1 O6 W2 89.59(3) . . ?
W3 O6 W2 90.10(3) . . ?
W3 O6 W2 89.90(3) 2_666 . ?
W1 O6 W2 89.59(3) 2_666 2_666 ?
W1 O6 W2 90.41(3) . 2_666 ?
W3 O6 W2 89.90(3) . 2_666 ?
W3 O6 W2 90.10(3) 2_666 2_666 ?
W2 O6 W2 179.999(18) . 2_666 ?
W3 O7 W2 116.1(5) 2_666 . ?
W1 O8 W3 115.0(7) . . ?
W2 O9 W3 116.3(5) . . ?
Cu1 O11 Cu2 96.6(5) . . ?
Cu1 O11 H11B 112.3 . . ?
Cu2 O11 H11B 112.2 . . ?
Cu2 O12 Cu1 96.3(5) . . ?
H13C O13 H13D 108.1 . . ?
H14C O14 H14D 107.9 . . ?
H15C O15 H15D 107.6 . . ?
N1 C1 C2 120.5(15) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 122.1(15) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 118.4(15) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C9 C4 C5 120.6(15) . . ?
C9 C4 C3 123.8(15) . . ?
C5 C4 C3 115.6(14) . . ?
N1 C5 C4 124.4(14) . . ?
N1 C5 C6 116.0(14) . . ?
C4 C5 C6 119.5(14) . . ?
N2 C6 C7 123.4(13) . . ?
N2 C6 C5 117.0(13) . . ?
C7 C6 C5 119.5(14) . . ?
C10 C7 C6 116.7(14) . . ?
C10 C7 C8 125.2(15) . . ?
C6 C7 C8 118.1(14) . . ?
C9 C8 C7 121.6(15) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C4 120.5(16) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C11 C10 C7 119.2(15) . . ?
C11 C10 H10 120.4 . . ?
C7 C10 H10 120.4 . . ?
C10 C11 C12 120.7(15) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
N2 C12 C11 120.7(15) . . ?
N2 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
N3 C13 C14 121.8(15) . . ?
N3 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 121.7(15) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 117.5(15) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
C17 C16 C15 117.6(14) . . ?
C17 C16 C21 119.2(14) . . ?
C15 C16 C21 123.2(14) . . ?
N3 C17 C16 123.9(14) . . ?
N3 C17 C18 116.6(13) . . ?
C16 C17 C18 119.5(13) . . ?
N4 C18 C19 124.5(13) . . ?
N4 C18 C17 115.8(13) . . ?
C19 C18 C17 119.7(13) . . ?
C18 C19 C22 116.1(14) . . ?
C18 C19 C20 119.7(14) . . ?
C22 C19 C20 124.1(15) . . ?
C21 C20 C19 120.5(15) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C16 121.5(15) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
C23 C22 C19 119.2(15) . . ?
C23 C22 H22 120.4 . . ?
C19 C22 H22 120.4 . . ?
C22 C23 C24 119.8(14) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
N4 C24 C23 122.2(14) . . ?
N4 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
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 O1 1.700(11) . ?
W1 O8 1.863(13) . ?
W1 O3 1.915(10) . ?
W1 O5 1.955(10) 2_666 ?
W1 O2 2.000(13) 2_666 ?
W1 O6 2.2870(8) . ?
W1 W3 3.2285(12) . ?
W2 O4 1.701(10) . ?
W2 O9 1.890(11) . ?
W2 O5 1.928(11) . ?
W2 O3 1.932(11) . ?
W2 O7 1.953(11) . ?
W2 O6 2.3145(7) . ?
W3 O10 1.680(11) . ?
W3 O7 1.895(11) 2_666 ?
W3 O2 1.903(13) . ?
W3 O9 1.961(10) . ?
W3 O8 1.964(13) . ?
W3 O6 2.3065(8) . ?
Cu1 O11 1.942(11) . ?
Cu1 O12 1.958(10) . ?
Cu1 N1 2.025(13) . ?
Cu1 N2 2.033(13) . ?
Cu2 O12 1.943(11) . ?
Cu2 O11 1.949(11) . ?
Cu2 N4 2.019(13) . ?
Cu2 N3 2.035(13) . ?
Cu2 O1 2.280(12) . ?
N1 C1 1.33(2) . ?
N1 C5 1.35(2) . ?
N2 C12 1.35(2) . ?
N2 C6 1.35(2) . ?
N3 C13 1.34(2) . ?
N3 C17 1.368(19) . ?
N4 C24 1.34(2) . ?
N4 C18 1.356(19) . ?
O11 H11B 0.8499 . ?
O13 H13C 0.8501 . ?
O13 H13D 0.8500 . ?
O14 H14C 0.8500 . ?
O14 H14D 0.8500 . ?
O15 H15C 0.8500 . ?
O15 H15D 0.8500 . ?
C1 C2 1.41(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.35(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.45(2) . ?
C3 H3 0.9300 . ?
C4 C9 1.40(2) . ?
C4 C5 1.41(2) . ?
C5 C6 1.45(2) . ?
C6 C7 1.42(2) . ?
C7 C10 1.42(2) . ?
C7 C8 1.44(2) . ?
C8 C9 1.38(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.38(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.41(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.41(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.36(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.43(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.40(2) . ?
C16 C21 1.45(2) . ?
C17 C18 1.46(2) . ?
C18 C19 1.41(2) . ?
C19 C22 1.42(2) . ?
C19 C20 1.43(2) . ?
C20 C21 1.36(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.39(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.40(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
