#------------------------------------------------------------------------------
#$Date: 2022-05-24 01:48:32 +0300 (Tue, 24 May 2022) $
#$Revision: 275616 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/03/7710304.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_7710304
loop_
_publ_author_name
'Liu, Zhengfen'
'Li, Xiaobo'
'Chen, Jian'
'Li, Chao'
'Luo, Fumang'
'Cheng, Fei-Xiang'
'Liu, Jian-Jun'
_publ_section_title
;
 Merging of the photocatalyst decatungstate and naphthalene diimide in a
 hybrid structure for the oxidative coupling of amines
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01003H
_journal_year                    2022
_chemical_formula_moiety         'C24 H33 N5 O21 W5 Zn'
_chemical_formula_sum            'C24 H33 N5 O21 W5 Zn'
_chemical_formula_weight         1712.17
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-02-03 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                104.503(4)
_cell_angle_beta                 102.541(4)
_cell_angle_gamma                105.931(4)
_cell_formula_units_Z            2
_cell_length_a                   11.6641(6)
_cell_length_b                   12.2880(6)
_cell_length_c                   17.5529(6)
_cell_measurement_reflns_used    8290
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.0233
_cell_measurement_theta_min      1.8441
_cell_volume                     2229.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15783
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         2.519
_exptl_absorpt_coefficient_mu    13.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.551
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0535P)²+5.7415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6072
_reflns_number_total             7317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01003h2.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        2228.95(19)
_cod_database_code               7710304
_shelx_shelxl_version_number     2014/7
_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.
;
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
Zn1 Zn 0.38359(10) 0.74722(9) 0.67517(7) 0.0265(3) Uani 1 1 d . . . . .
W1 W 0.14356(3) 0.89429(3) 0.59903(2) 0.02505(11) Uani 1 1 d . . . . .
W2 W -0.15983(3) 0.82170(3) 0.55662(2) 0.02563(12) Uani 1 1 d . . . . .
W3 W -0.17911(3) 0.82182(3) 0.33769(2) 0.02715(12) Uani 1 1 d . . . . .
W4 W 0.12493(3) 0.89307(3) 0.37983(2) 0.02673(12) Uani 1 1 d . . . . .
W5 W -0.02448(4) 1.00490(4) 0.25642(3) 0.03152(12) Uani 1 1 d . . . . .
O5 O 0.4098(6) 0.6893(6) 0.5684(4) 0.0299(15) Uani 1 1 d . . . . .
O10 O -0.2341(5) 0.9420(6) 0.5708(4) 0.0271(15) Uani 1 1 d . . . . .
O11 O -0.1619(6) 0.8285(5) 0.4498(4) 0.0276(15) Uani 1 1 d . . . . .
O7 O -0.0175(5) 0.7705(5) 0.5623(4) 0.0232(14) Uani 1 1 d . . . . .
N4 N 0.4474(7) 0.6882(7) 0.4486(5) 0.0303(19) Uani 1 1 d . . . . .
O16 O -0.2555(5) 0.9420(5) 0.3551(4) 0.0277(15) Uani 1 1 d . . . . .
O21 O 0.0886(6) 0.9154(6) 0.2763(4) 0.0309(16) Uani 1 1 d . . . . .
O3 O 0.4672(8) 0.9159(6) 0.7473(5) 0.047(2) Uani 1 1 d . . . . .
O14 O 0.2243(6) 0.8157(6) 0.3666(4) 0.0365(17) Uani 1 1 d . . . . .
O6 O 0.2427(6) 0.8141(6) 0.6086(4) 0.0351(17) Uani 1 1 d . . . . .
O13 O -0.0367(6) 0.7707(5) 0.3449(4) 0.0301(15) Uani 1 1 d . . . . .
O18 O -0.1295(6) 1.0857(6) 0.2869(4) 0.0309(16) Uani 1 1 d . . . . .
O4 O 0.2380(6) 0.6514(6) 0.6987(4) 0.0330(16) Uani 1 1 d . . . . .
O12 O 0.1305(5) 0.8970(5) 0.4935(4) 0.0265(15) Uani 1 1 d . . . . .
C18 C 0.4720(9) 0.8794(9) 0.5447(7) 0.037(3) Uani 1 1 d . . . . .
H18A H 0.4738 0.9120 0.6021 0.056 Uiso 1 1 calc R U . . .
H18B H 0.4079 0.8964 0.5080 0.056 Uiso 1 1 calc R U . . .
H18C H 0.5541 0.9166 0.5389 0.056 Uiso 1 1 calc R U . . .
O8 O 0.0116(5) 0.9989(5) 0.6112(4) 0.0235(15) Uani 1 1 d . . . . .
C17 C 0.4420(8) 0.7471(9) 0.5218(6) 0.028(2) Uani 1 1 d . . . . .
O20 O 0.1164(6) 1.1437(6) 0.3231(4) 0.0318(16) Uani 1 1 d . . . . .
O2 O 0.7561(7) 0.4259(6) 0.7648(5) 0.0436(19) Uani 1 1 d . . . . .
O17 O -0.1556(6) 0.8564(6) 0.2399(4) 0.0320(16) Uani 1 1 d . . . . .
N1 N 0.5238(8) 0.6891(7) 0.7344(5) 0.035(2) Uani 1 1 d . . . . .
O15 O -0.3029(6) 0.6910(6) 0.2889(4) 0.0327(16) Uani 1 1 d . . . . .
O1 O 0.8478(9) 0.7681(7) 0.9780(5) 0.068(3) Uani 1 1 d . . . . .
C19 C 0.4174(10) 0.5588(9) 0.4212(7) 0.037(3) Uani 1 1 d . . . . .
H19A H 0.4936 0.5407 0.4192 0.056 Uiso 1 1 calc R U . . .
H19B H 0.3557 0.5229 0.3660 0.056 Uiso 1 1 calc R U . . .
H19C H 0.3825 0.5258 0.4600 0.056 Uiso 1 1 calc R U . . .
C20 C 0.4866(9) 0.7508(9) 0.3926(7) 0.037(3) Uani 1 1 d . . . . .
H20A H 0.4278 0.7907 0.3766 0.055 Uiso 1 1 calc R U . . .
H20B H 0.4875 0.6928 0.3431 0.055 Uiso 1 1 calc R U . . .
H20C H 0.5708 0.8107 0.4207 0.055 Uiso 1 1 calc R U . . .
O19 O -0.0327(7) 1.0077(7) 0.1572(5) 0.048(2) Uani 1 1 d . . . . .
C22 C 0.1448(10) 0.5644(9) 0.6503(6) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.4694(10) 1.0873(8) 0.8279(6) 0.057(3) Uani 1 1 d . . . . .
N5 N 0.0310(8) 0.5463(8) 0.6569(6) 0.042(2) Uani 1 1 d . . . . .
N2 N 0.8019(7) 0.5968(7) 0.8702(5) 0.033(2) Uani 1 1 d . . . . .
C13 C 0.3577(12) 0.9104(10) 0.8545(7) 0.051(3) Uani 1 1 d . . . . .
H13A H 0.4115 0.9301 0.9110 0.076 Uiso 1 1 calc R U . . .
H13B H 0.3276 0.8236 0.8266 0.076 Uiso 1 1 calc R U . . .
H13C H 0.2860 0.9367 0.8565 0.076 Uiso 1 1 calc R U . . .
C5 C 0.6446(9) 0.7496(10) 0.7479(6) 0.035(3) Uani 1 1 d . . . . .
H5 H 0.6664 0.8144 0.7273 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1675(11) 0.4717(9) 0.5854(8) 0.049(3) Uani 1 1 d . . . . .
H21A H 0.0985 0.4422 0.5338 0.074 Uiso 1 1 calc R U . . .
H21B H 0.1723 0.4046 0.6050 0.074 Uiso 1 1 calc R U . . .
H21C H 0.2465 0.5085 0.5757 0.074 Uiso 1 1 calc R U . . .
C3 C 0.7077(9) 0.6282(8) 0.8220(6) 0.031(2) Uani 1 1 d . . . . .
C16 C 0.5473(14) 1.1456(11) 0.7822(9) 0.075(5) Uani 1 1 d . . . . .
H16A H 0.6338 1.1876 0.8185 0.113 Uiso 1 1 calc R U . . .
H16B H 0.5136 1.2031 0.7646 0.113 Uiso 1 1 calc R U . . .
H16C H 0.5457 1.0843 0.7335 0.113 Uiso 1 1 calc R U . . .
C14 C 0.4336(12) 0.9753(11) 0.8063(8) 0.055(3) Uani 1 1 d . . . . .
C1 C 0.4945(10) 0.5950(10) 0.7617(7) 0.046(3) Uani 1 1 d . . . . .
H1 H 0.4087 0.5492 0.7496 0.055 Uiso 1 1 calc R U . . .
C24 C -0.0778(10) 0.4399(12) 0.6100(9) 0.062(4) Uani 1 1 d . . . . .
H24A H -0.0510 0.3752 0.5834 0.093 Uiso 1 1 calc R U . . .
H24B H -0.1329 0.4573 0.5676 0.093 Uiso 1 1 calc R U . . .
H24C H -0.1231 0.4151 0.6472 0.093 Uiso 1 1 calc R U . . .
C4 C 0.7383(9) 0.7197(9) 0.7910(7) 0.036(3) Uani 1 1 d . . . . .
H4 H 0.8236 0.7626 0.7991 0.043 Uiso 1 1 calc R U . . .
C2 C 0.5835(9) 0.5630(10) 0.8061(7) 0.037(3) Uani 1 1 d . . . . .
H2 H 0.5601 0.4972 0.8255 0.045 Uiso 1 1 calc R U . . .
C8 C 0.8956(9) 0.4448(8) 0.8914(6) 0.028(2) Uani 1 1 d . . . . .
C11 C 1.0111(10) 0.6993(9) 1.0868(7) 0.040(3) Uani 1 1 d . . . . .
H11 H 1.0010 0.7739 1.1082 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4318(13) 1.1597(10) 0.8890(10) 0.073(4) Uani 1 1 d . . . . .
H15A H 0.3449 1.1529 0.8652 0.109 Uiso 1 1 calc R U . . .
H15B H 0.4865 1.2436 0.9066 0.109 Uiso 1 1 calc R U . . .
H15C H 0.4383 1.1318 0.9369 0.109 Uiso 1 1 calc R U . . .
C23 C 0.0085(12) 0.6372(11) 0.7158(10) 0.068(4) Uani 1 1 d . . . . .
H23A H 0.0841 0.7090 0.7404 0.102 Uiso 1 1 calc R U . . .
H23B H -0.0128 0.6068 0.7594 0.102 Uiso 1 1 calc R U . . .
H23C H -0.0610 0.6573 0.6876 0.102 Uiso 1 1 calc R U . . .
C6 C 0.8643(10) 0.6729(9) 0.9523(7) 0.038(3) Uani 1 1 d . . . . .
C12 C 0.9110(9) 0.3372(8) 0.8613(6) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.8686 0.2880 0.8053 0.042 Uiso 1 1 calc R U . . .
C9 C 0.9599(8) 0.5205(8) 0.9734(6) 0.026(2) Uani 1 1 d . . . . .
C7 C 0.8122(9) 0.4837(8) 0.8361(7) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.9480(9) 0.6307(8) 1.0053(6) 0.033(2) Uani 1 1 d . . . . .
O9 O -0.2811(6) 0.6923(6) 0.5310(4) 0.0338(16) 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'
Zn Zn 0.2839 1.4301 '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
O5 Zn1 O3 121.7(3) . . ?
O5 Zn1 O4 119.3(3) . . ?
O3 Zn1 O4 116.8(3) . . ?
O5 Zn1 N1 91.6(3) . . ?
O3 Zn1 N1 94.0(3) . . ?
O4 Zn1 N1 99.5(3) . . ?
O5 Zn1 O6 86.1(3) . . ?
O3 Zn1 O6 85.1(3) . . ?
O4 Zn1 O6 83.8(3) . . ?
N1 Zn1 O6 176.6(3) . . ?
O6 W1 O12 100.2(3) . . ?
O6 W1 O7 101.7(3) . . ?
O12 W1 O7 91.5(3) . . ?
O6 W1 O16 103.3(3) . 2_576 ?
O12 W1 O16 91.2(3) . 2_576 ?
O7 W1 O16 153.9(3) . 2_576 ?
O6 W1 O18 93.8(3) . 2_576 ?
O12 W1 O18 165.9(3) . 2_576 ?
O7 W1 O18 85.5(3) . 2_576 ?
O16 W1 O18 85.5(3) 2_576 2_576 ?
O6 W1 O8 168.8(3) . . ?
O12 W1 O8 90.9(2) . . ?
O7 W1 O8 77.0(2) . . ?
O16 W1 O8 77.0(2) 2_576 . ?
O18 W1 O8 75.0(2) 2_576 . ?
O9 W2 O11 99.9(3) . . ?
O9 W2 O10 104.1(3) . . ?
O11 W2 O10 89.3(3) . . ?
O9 W2 O7 103.3(3) . . ?
O11 W2 O7 89.1(3) . . ?
O10 W2 O7 152.4(3) . . ?
O9 W2 O20 96.4(3) . 2_576 ?
O11 W2 O20 163.8(3) . 2_576 ?
O10 W2 O20 87.3(3) . 2_576 ?
O7 W2 O20 86.5(3) . 2_576 ?
O9 W2 O8 171.7(3) . . ?
O11 W2 O8 88.3(2) . . ?
O10 W2 O8 76.7(2) . . ?
O7 W2 O8 75.7(2) . . ?
O20 W2 O8 75.4(2) 2_576 . ?
O15 W3 O11 99.2(3) . . ?
O15 W3 O16 104.0(3) . . ?
O11 W3 O16 88.2(3) . . ?
O15 W3 O13 103.2(3) . . ?
O11 W3 O13 88.1(3) . . ?
O16 W3 O13 152.9(3) . . ?
O15 W3 O17 97.1(3) . . ?
O11 W3 O17 163.7(3) . . ?
O16 W3 O17 88.4(3) . . ?
O13 W3 O17 87.6(3) . . ?
O15 W3 O8 173.3(3) . 2_576 ?
O11 W3 O8 87.5(2) . 2_576 ?
O16 W3 O8 76.0(2) . 2_576 ?
O13 W3 O8 77.0(2) . 2_576 ?
O17 W3 O8 76.2(2) . 2_576 ?
O14 W4 O21 99.1(3) . . ?
O14 W4 O13 104.2(3) . . ?
O21 W4 O13 89.6(3) . . ?
O14 W4 O10 104.0(3) . 2_576 ?
O21 W4 O10 89.6(3) . 2_576 ?
O13 W4 O10 151.6(3) . 2_576 ?
O14 W4 O12 97.8(3) . . ?
O21 W4 O12 163.1(3) . . ?
O13 W4 O12 86.7(3) . . ?
O10 W4 O12 86.0(3) 2_576 . ?
O14 W4 O8 175.9(3) . 2_576 ?
O21 W4 O8 76.8(2) . 2_576 ?
O13 W4 O8 76.4(2) . 2_576 ?
O10 W4 O8 75.8(2) 2_576 2_576 ?
O12 W4 O8 86.3(2) . 2_576 ?
O19 W5 O18 103.7(3) . . ?
O19 W5 O20 102.8(3) . . ?
O18 W5 O20 89.5(3) . . ?
O19 W5 O17 104.1(3) . . ?
O18 W5 O17 88.0(3) . . ?
O20 W5 O17 152.8(3) . . ?
O19 W5 O21 103.4(3) . . ?
O18 W5 O21 152.8(3) . . ?
O20 W5 O21 85.5(3) . . ?
O17 W5 O21 84.5(3) . . ?
O19 W5 O8 179.5(3) . 2_576 ?
O18 W5 O8 76.7(2) . 2_576 ?
O20 W5 O8 76.9(2) . 2_576 ?
O17 W5 O8 76.1(2) . 2_576 ?
O21 W5 O8 76.1(2) . 2_576 ?
C17 O5 Zn1 129.0(6) . . ?
W2 O10 W4 118.0(3) . 2_576 ?
W2 O11 W3 174.3(4) . . ?
W1 O7 W2 116.6(3) . . ?
C17 N4 C19 121.6(8) . . ?
C17 N4 C20 121.6(8) . . ?
C19 N4 C20 116.8(8) . . ?
W3 O16 W1 116.3(3) . 2_576 ?
W4 O21 W5 117.3(3) . . ?
C14 O3 Zn1 128.0(7) . . ?
W1 O6 Zn1 156.8(4) . . ?
W4 O13 W3 117.1(3) . . ?
W5 O18 W1 116.5(3) . 2_576 ?
C22 O4 Zn1 129.0(7) . . ?
W1 O12 W4 175.7(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
W1 O8 W5 91.7(2) . 2_576 ?
W1 O8 W3 90.65(19) . 2_576 ?
W5 O8 W3 90.8(2) 2_576 2_576 ?
W1 O8 W2 90.6(2) . . ?
W5 O8 W2 90.7(2) 2_576 . ?
W3 O8 W2 178.0(3) 2_576 . ?
W1 O8 W4 178.5(3) . 2_576 ?
W5 O8 W4 89.8(2) 2_576 2_576 ?
W3 O8 W4 89.3(2) 2_576 2_576 ?
W2 O8 W4 89.36(19) . 2_576 ?
O5 C17 N4 119.2(9) . . ?
O5 C17 C18 122.5(9) . . ?
N4 C17 C18 118.3(9) . . ?
W5 O20 W2 116.9(3) . 2_576 ?
W3 O17 W5 116.8(3) . . ?
C5 N1 C1 118.5(9) . . ?
C5 N1 Zn1 119.7(6) . . ?
C1 N1 Zn1 121.7(7) . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C22 N5 122.9(10) . . ?
O4 C22 C21 117.2(9) . . ?
N5 C22 C21 119.7(10) . . ?
C14 N3 C15 123.5(12) . . ?
C14 N3 C16 116.7(12) . . ?
C15 N3 C16 119.6(11) . . ?
C22 N5 C23 119.5(9) . . ?
C22 N5 C24 125.6(10) . . ?
C23 N5 C24 114.8(9) . . ?
C6 N2 C7 124.6(8) . . ?
C6 N2 C3 116.9(8) . . ?
C7 N2 C3 117.8(8) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C5 C4 121.3(10) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C3 C2 119.4(9) . . ?
C4 C3 N2 121.8(9) . . ?
C2 C3 N2 118.9(9) . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C14 O3 119.6(12) . . ?
N3 C14 C13 118.9(13) . . ?
O3 C14 C13 121.3(11) . . ?
N1 C1 C2 122.5(10) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C4 C5 119.6(10) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C1 C2 C3 118.5(10) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C12 C8 C9 121.2(9) . . ?
C12 C8 C7 119.6(9) . . ?
C9 C8 C7 119.2(8) . . ?
C10 C11 C12 122.1(9) . 2_767 ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 2_767 . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C6 N2 120.8(9) . . ?
O1 C6 C10 122.7(9) . . ?
N2 C6 C10 116.6(9) . . ?
C8 C12 C11 119.5(9) . 2_767 ?
C8 C12 H12 120.2 . . ?
C11 C12 H12 120.2 2_767 . ?
C10 C9 C8 122.7(8) . . ?
C10 C9 C9 119.2(11) . 2_767 ?
C8 C9 C9 118.1(10) . 2_767 ?
O2 C7 N2 119.5(9) . . ?
O2 C7 C8 123.5(9) . . ?
N2 C7 C8 117.0(9) . . ?
C11 C10 C9 119.8(9) . . ?
C11 C10 C6 120.1(9) . . ?
C9 C10 C6 120.0(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
Zn1 O5 1.952(7) . ?
Zn1 O3 1.973(7) . ?
Zn1 O4 1.973(6) . ?
Zn1 N1 2.131(8) . ?
Zn1 O6 2.265(7) . ?
W1 O6 1.720(6) . ?
W1 O12 1.836(6) . ?
W1 O7 1.916(6) . ?
W1 O16 1.921(6) 2_576 ?
W1 O18 2.003(6) 2_576 ?
W1 O8 2.271(6) . ?
W2 O9 1.692(6) . ?
W2 O11 1.892(6) . ?
W2 O10 1.900(6) . ?
W2 O7 1.923(6) . ?
W2 O20 1.965(7) 2_576 ?
W2 O8 2.321(6) . ?
W3 O15 1.704(6) . ?
W3 O11 1.914(6) . ?
W3 O16 1.919(6) . ?
W3 O13 1.921(6) . ?
W3 O17 1.926(7) . ?
W3 O8 2.316(6) 2_576 ?
W4 O14 1.707(6) . ?
W4 O21 1.881(7) . ?
W4 O13 1.916(6) . ?
W4 O10 1.925(6) 2_576 ?
W4 O12 1.969(6) . ?
W4 O8 2.343(6) 2_576 ?
W5 O19 1.734(7) . ?
W5 O18 1.860(7) . ?
W5 O20 1.899(6) . ?
W5 O17 1.939(6) . ?
W5 O21 1.964(6) . ?
W5 O8 2.309(6) 2_576 ?
O5 C17 1.262(11) . ?
O10 W4 1.925(6) 2_576 ?
N4 C17 1.331(12) . ?
N4 C19 1.456(12) . ?
N4 C20 1.465(12) . ?
O16 W1 1.921(6) 2_576 ?
O3 C14 1.309(15) . ?
O18 W1 2.003(6) 2_576 ?
O4 C22 1.246(11) . ?
C18 C17 1.491(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O8 W5 2.309(6) 2_576 ?
O8 W3 2.316(6) 2_576 ?
O8 W4 2.342(6) 2_576 ?
O20 W2 1.965(7) 2_576 ?
O2 C7 1.200(12) . ?
N1 C5 1.336(13) . ?
N1 C1 1.347(13) . ?
O1 C6 1.227(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 N5 1.319(13) . ?
C22 C21 1.522(14) . ?
N3 C14 1.252(14) . ?
N3 C15 1.440(16) . ?
N3 C16 1.494(17) . ?
N5 C23 1.444(15) . ?
N5 C24 1.447(14) . ?
N2 C6 1.405(13) . ?
N2 C7 1.418(12) . ?
N2 C3 1.437(12) . ?
C13 C14 1.553(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C5 C4 1.380(13) . ?
C5 H5 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 C4 1.362(14) . ?
C3 C2 1.377(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C1 C2 1.366(15) . ?
C1 H1 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C4 H4 0.9500 . ?
C2 H2 0.9500 . ?
C8 C12 1.371(13) . ?
C8 C9 1.406(13) . ?
C8 C7 1.481(14) . ?
C11 C10 1.377(14) . ?
C11 C12 1.387(14) 2_767 ?
C11 H11 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C6 C10 1.489(13) . ?
C12 C11 1.387(14) 2_767 ?
C12 H12 0.9500 . ?
C9 C10 1.387(13) . ?
C9 C9 1.455(17) 2_767 ?
