#------------------------------------------------------------------------------
#$Date: 2021-03-18 12:35:25 +0200 (Thu, 18 Mar 2021) $
#$Revision: 263118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561118.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_1561118
loop_
_publ_author_name
'Wu, Yu'
'Li, Yulong'
'Wu, Xiren'
'Luo, Miaomiao'
'Zou, Like'
'Xu, Qiuxia'
'Cai, Shaoge'
_publ_section_title
;
 An uncommon 3D (3,8)-connected metal-organic framework: Luminescence
 sensing and photocatalytic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              256
_journal_page_last               263
_journal_paper_doi               10.1016/j.jssc.2018.03.031
_journal_volume                  262
_journal_year                    2018
_chemical_formula_sum            'C40 H24 N2 O15 Zn3'
_chemical_formula_weight         968.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.622(3)
_cell_angle_beta                 99.191(3)
_cell_angle_gamma                101.003(3)
_cell_formula_units_Z            2
_cell_length_a                   12.441(3)
_cell_length_b                   12.489(4)
_cell_length_c                   12.800(4)
_cell_measurement_reflns_used    3454
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6410
_cell_measurement_theta_min      2.5908
_cell_volume                     1797.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  bruker-CCD
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12572
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    2.068
_exptl_absorpt_correction_T_max  0.6947
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.096
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0582P)²+2.3297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                4756
_reflns_number_total             6307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-262-256.cif
_cod_data_source_block           ww
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561118
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.32570(5) 0.54469(5) 0.74928(5) 0.03013(16) Uani 1 1 d . . .
Zn2 Zn 0.14748(4) 0.03718(5) 0.31373(4) 0.02668(15) Uani 1 1 d . . .
Zn3 Zn 0.14456(5) 0.20956(5) 0.12844(4) 0.02608(15) Uani 1 1 d . . .
N1 N -0.0019(3) -0.0817(3) 0.2921(3) 0.0294(9) Uani 1 1 d . . .
N2 N -0.5164(3) -0.4671(3) 0.2499(3) 0.0300(9) Uani 1 1 d . . .
O1 O -0.2549(4) 0.5685(4) 0.5457(3) 0.0524(11) Uani 1 1 d . . .
O1W O 0.2835(3) 0.2955(3) 0.2465(2) 0.0268(7) Uani 1 1 d . . .
H1WA H 0.2717 0.2956 0.3196 0.032 Uiso 1 1 calc R . .
H1WB H 0.3435 0.2579 0.2301 0.032 Uiso 1 1 calc R . .
O2 O -0.2877(3) 0.4337(3) 0.6235(3) 0.0389(9) Uani 1 1 d . . .
O3 O -0.2447(3) 0.5405(3) -0.1090(3) 0.0411(9) Uani 1 1 d . . .
O4 O -0.1058(3) 0.7042(3) -0.0316(3) 0.0342(8) Uani 1 1 d . . .
O5 O 0.0074(3) 0.4374(3) 0.3003(3) 0.0284(7) Uani 1 1 d . . .
O6 O 0.0146(3) 0.2006(3) 0.1949(3) 0.0356(8) Uani 1 1 d . . .
O7 O 0.0791(3) 0.1718(3) 0.3541(3) 0.0350(8) Uani 1 1 d . . .
O8 O 0.5407(3) -0.2156(4) -0.2040(3) 0.0502(10) Uani 1 1 d . . .
O9 O 0.5803(3) -0.2766(4) -0.0595(3) 0.0512(10) Uani 1 1 d . . .
O10 O 0.3141(3) -0.1392(3) 0.1827(3) 0.0393(9) Uani 1 1 d . . .
O11 O 0.6751(3) -0.1409(4) 0.5972(3) 0.0527(11) Uani 1 1 d . . .
O12 O 0.7685(3) -0.0012(4) 0.5569(3) 0.0565(11) Uani 1 1 d . . .
O13 O 0.1767(3) 0.0682(3) 0.0339(3) 0.0377(8) Uani 1 1 d . . .
O14 O 0.1608(3) -0.0196(3) 0.1568(3) 0.0440(9) Uani 1 1 d . . .
C1 C -0.2499(4) 0.4739(4) 0.5529(4) 0.0292(11) Uani 1 1 d . . .
C2 C -0.1924(4) 0.3975(4) 0.4759(4) 0.0254(10) Uani 1 1 d . . .
C3 C -0.1905(4) 0.2866(4) 0.4741(4) 0.0298(11) Uani 1 1 d . . .
H3A H -0.2344 0.2522 0.5130 0.036 Uiso 1 1 calc R . .
C4 C -0.1230(4) 0.2268(4) 0.4145(4) 0.0292(11) Uani 1 1 d . . .
H4A H -0.1207 0.1532 0.4154 0.035 Uiso 1 1 calc R . .
C5 C -0.0594(4) 0.2748(4) 0.3538(4) 0.0230(10) Uani 1 1 d . . .
C6 C -0.0661(4) 0.3834(4) 0.3508(4) 0.0236(10) Uani 1 1 d . . .
C7 C -0.1310(4) 0.4453(4) 0.4117(4) 0.0287(11) Uani 1 1 d . . .
H7A H -0.1338 0.5186 0.4100 0.034 Uiso 1 1 calc R . .
C8 C 0.0182(4) 0.2114(4) 0.2971(4) 0.0266(11) Uani 1 1 d . . .
C9 C -0.0378(4) 0.4783(4) 0.2194(4) 0.0247(10) Uani 1 1 d . . .
C10 C -0.1431(4) 0.4234(4) 0.1479(4) 0.0355(12) Uani 1 1 d . . .
H10A H -0.1887 0.3592 0.1553 0.043 Uiso 1 1 calc R . .
C11 C -0.1796(4) 0.4654(4) 0.0652(4) 0.0344(12) Uani 1 1 d . . .
H11A H -0.2495 0.4271 0.0150 0.041 Uiso 1 1 calc R . .
C12 C -0.1152(4) 0.5629(4) 0.0548(4) 0.0238(10) Uani 1 1 d . . .
C13 C -0.0097(4) 0.6168(4) 0.1278(4) 0.0283(11) Uani 1 1 d . . .
H13A H 0.0352 0.6821 0.1216 0.034 Uiso 1 1 calc R . .
C14 C 0.0299(4) 0.5745(4) 0.2101(4) 0.0286(11) Uani 1 1 d . . .
H14A H 0.1011 0.6104 0.2584 0.034 Uiso 1 1 calc R . .
C15 C -0.1580(4) 0.6059(4) -0.0341(4) 0.0266(10) Uani 1 1 d . . .
C16 C 0.1962(4) -0.0060(4) 0.0762(4) 0.0278(11) Uani 1 1 d . . .
C17 C 0.2705(4) -0.0789(4) 0.0242(4) 0.0252(10) Uani 1 1 d . . .
C18 C 0.2852(4) -0.0852(4) -0.0836(4) 0.0303(11) Uani 1 1 d . . .
H18A H 0.2414 -0.0530 -0.1248 0.036 Uiso 1 1 calc R . .
C19 C 0.3624(4) -0.1375(4) -0.1299(4) 0.0337(12) Uani 1 1 d . . .
H19A H 0.3697 -0.1414 -0.2021 0.040 Uiso 1 1 calc R . .
C20 C 0.4294(4) -0.1843(4) -0.0694(4) 0.0297(11) Uani 1 1 d . . .
C21 C 0.4115(4) -0.1855(4) 0.0348(4) 0.0316(11) Uani 1 1 d . . .
H21A H 0.4530 -0.2214 0.0737 0.038 Uiso 1 1 calc R . .
C22 C 0.3329(4) -0.1339(4) 0.0809(4) 0.0273(11) Uani 1 1 d . . .
C23 C 0.5233(4) -0.2318(4) -0.1106(4) 0.0347(12) Uani 1 1 d . . .
C24 C 0.4073(4) -0.1247(4) 0.2676(4) 0.0284(11) Uani 1 1 d . . .
C25 C 0.3948(4) -0.1958(4) 0.3305(4) 0.0327(12) Uani 1 1 d . . .
H25A H 0.3281 -0.2531 0.3137 0.039 Uiso 1 1 calc R . .
C26 C 0.4835(4) -0.1802(4) 0.4190(4) 0.0335(12) Uani 1 1 d . . .
H26A H 0.4758 -0.2269 0.4626 0.040 Uiso 1 1 calc R . .
C27 C 0.5839(4) -0.0959(4) 0.4435(4) 0.0307(11) Uani 1 1 d . . .
C28 C 0.5925(5) -0.0256(5) 0.3794(4) 0.0426(14) Uani 1 1 d . . .
H28A H 0.6591 0.0316 0.3952 0.051 Uiso 1 1 calc R . .
C29 C 0.5037(5) -0.0390(5) 0.2918(4) 0.0412(13) Uani 1 1 d . . .
H29A H 0.5097 0.0099 0.2502 0.049 Uiso 1 1 calc R . .
C30 C 0.6798(4) -0.0796(5) 0.5376(4) 0.0367(12) Uani 1 1 d . . .
C31 C -0.0922(4) -0.1025(4) 0.2097(4) 0.0328(12) Uani 1 1 d . . .
H31A H -0.0860 -0.0653 0.1577 0.039 Uiso 1 1 calc R . .
C32 C -0.1938(4) -0.1762(4) 0.1983(4) 0.0329(12) Uani 1 1 d . . .
H32A H -0.2552 -0.1866 0.1408 0.040 Uiso 1 1 calc R . .
C33 C -0.2049(4) -0.2356(4) 0.2732(4) 0.0281(11) Uani 1 1 d . . .
C34 C -0.1106(4) -0.2129(5) 0.3581(4) 0.0406(13) Uani 1 1 d . . .
H34A H -0.1136 -0.2493 0.4110 0.049 Uiso 1 1 calc R . .
C35 C -0.0129(4) -0.1369(5) 0.3643(4) 0.0437(14) Uani 1 1 d . . .
H35A H 0.0493 -0.1232 0.4224 0.052 Uiso 1 1 calc R . .
C36 C -0.3125(4) -0.3180(4) 0.2637(4) 0.0270(10) Uani 1 1 d . . .
C37 C -0.3991(4) -0.3616(5) 0.1663(4) 0.0370(13) Uani 1 1 d . . .
H37A H -0.3897 -0.3418 0.1036 0.044 Uiso 1 1 calc R . .
C38 C -0.4979(4) -0.4337(5) 0.1628(4) 0.0377(13) Uani 1 1 d . . .
H38A H -0.5553 -0.4611 0.0971 0.045 Uiso 1 1 calc R . .
C39 C -0.4328(4) -0.4291(4) 0.3418(4) 0.0339(12) Uani 1 1 d . . .
H39A H -0.4435 -0.4534 0.4018 0.041 Uiso 1 1 calc R . .
C40 C -0.3309(4) -0.3551(4) 0.3526(4) 0.0320(11) Uani 1 1 d . . .
H40A H -0.2746 -0.3301 0.4189 0.038 Uiso 1 1 calc R . .
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'
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
O1W Zn1 O2 112.72(13) 2_566 .
O1W Zn1 O3 107.99(14) 2_566 1_556
O2 Zn1 O3 108.44(16) . 1_556
O1W Zn1 N2 122.16(15) 2_566 2_456
O2 Zn1 N2 105.22(15) . 2_456
O3 Zn1 N2 98.95(15) 1_556 2_456
O14 Zn2 O7 114.87(14) . .
O14 Zn2 O12 125.42(17) . 2_656
O7 Zn2 O12 117.62(15) . 2_656
O14 Zn2 N1 97.23(15) . .
O7 Zn2 N1 92.71(15) . .
O12 Zn2 N1 94.30(16) 2_656 .
O14 Zn2 O11 100.80(15) . 2_656
O7 Zn2 O11 95.97(15) . 2_656
O12 Zn2 O11 60.41(15) 2_656 2_656
N1 Zn2 O11 154.42(14) . 2_656
O14 Zn2 C30 116.54(16) . 2_656
O7 Zn2 C30 108.78(16) . 2_656
O12 Zn2 C30 30.43(16) 2_656 2_656
N1 Zn2 C30 124.61(17) . 2_656
O11 Zn2 C30 29.98(15) 2_656 2_656
O6 Zn3 O4 100.15(14) . 2_565
O6 Zn3 O13 120.85(15) . .
O4 Zn3 O13 107.42(14) 2_565 .
O6 Zn3 O1W 110.64(13) . .
O4 Zn3 O1W 112.19(13) 2_565 .
O13 Zn3 O1W 105.59(14) . .
C35 N1 C31 117.2(4) . .
C35 N1 Zn2 120.4(3) . .
C31 N1 Zn2 122.3(3) . .
C39 N2 C38 117.6(4) . .
C39 N2 Zn1 121.3(3) . 2_456
C38 N2 Zn1 120.1(3) . 2_456
Zn1 O1W Zn3 109.02(14) 2_566 .
Zn1 O1W H1WA 109.9 2_566 .
Zn3 O1W H1WA 109.9 . .
Zn1 O1W H1WB 109.9 2_566 .
Zn3 O1W H1WB 109.9 . .
H1WA O1W H1WB 108.3 . .
C1 O2 Zn1 116.5(3) . .
C15 O3 Zn1 134.2(3) . 1_554
C15 O4 Zn3 129.3(3) . 2_565
C9 O5 C6 118.0(3) . .
C8 O6 Zn3 125.0(3) . .
C8 O7 Zn2 133.3(3) . .
C22 O10 C24 117.9(4) . .
C30 O11 Zn2 85.7(3) . 2_656
C30 O12 Zn2 94.6(3) . 2_656
C16 O13 Zn3 119.1(3) . .
C16 O14 Zn2 152.1(4) . .
O1 C1 O2 125.2(5) . .
O1 C1 C2 119.4(4) . .
O2 C1 C2 115.4(4) . .
C3 C2 C7 119.2(4) . .
C3 C2 C1 122.3(4) . .
C7 C2 C1 118.2(4) . .
C2 C3 C4 120.0(4) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 C3 121.1(4) . .
C5 C4 H4A 119.4 . .
C3 C4 H4A 119.4 . .
C4 C5 C6 118.7(4) . .
C4 C5 C8 119.6(4) . .
C6 C5 C8 121.6(4) . .
C7 C6 C5 120.9(4) . .
C7 C6 O5 119.8(4) . .
C5 C6 O5 118.5(4) . .
C6 C7 C2 119.9(4) . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
O7 C8 O6 125.7(5) . .
O7 C8 C5 117.0(4) . .
O6 C8 C5 117.3(4) . .
C10 C9 C14 121.2(4) . .
C10 C9 O5 122.1(4) . .
C14 C9 O5 116.6(4) . .
C11 C10 C9 118.6(4) . .
C11 C10 H10A 120.7 . .
C9 C10 H10A 120.7 . .
C10 C11 C12 121.8(4) . .
C10 C11 H11A 119.1 . .
C12 C11 H11A 119.1 . .
C11 C12 C13 118.4(4) . .
C11 C12 C15 120.1(4) . .
C13 C12 C15 121.5(4) . .
C14 C13 C12 120.8(4) . .
C14 C13 H13A 119.6 . .
C12 C13 H13A 119.6 . .
C9 C14 C13 119.1(4) . .
C9 C14 H14A 120.5 . .
C13 C14 H14A 120.5 . .
O3 C15 O4 124.1(4) . .
O3 C15 C12 117.1(4) . .
O4 C15 C12 118.8(4) . .
O14 C16 O13 124.4(5) . .
O14 C16 C17 119.8(4) . .
O13 C16 C17 115.8(4) . .
C22 C17 C18 117.6(4) . .
C22 C17 C16 123.5(4) . .
C18 C17 C16 118.6(4) . .
C19 C18 C17 121.7(4) . .
C19 C18 H18A 119.1 . .
C17 C18 H18A 119.1 . .
C18 C19 C20 120.0(4) . .
C18 C19 H19A 120.0 . .
C20 C19 H19A 120.0 . .
C19 C20 C21 119.2(4) . .
C19 C20 C23 122.4(4) . .
C21 C20 C23 118.4(4) . .
C22 C21 C20 120.7(4) . .
C22 C21 H21A 119.7 . .
C20 C21 H21A 119.7 . .
O10 C22 C21 119.7(4) . .
O10 C22 C17 119.8(4) . .
C21 C22 C17 120.5(4) . .
O9 C23 O8 123.6(5) . .
O9 C23 C20 122.7(5) . .
O8 C23 C20 113.6(4) . .
C29 C24 C25 121.6(4) . .
C29 C24 O10 121.2(4) . .
C25 C24 O10 117.0(4) . .
C24 C25 C26 118.7(4) . .
C24 C25 H25A 120.7 . .
C26 C25 H25A 120.7 . .
C25 C26 C27 121.0(4) . .
C25 C26 H26A 119.5 . .
C27 C26 H26A 119.5 . .
C28 C27 C26 118.5(4) . .
C28 C27 C30 120.3(5) . .
C26 C27 C30 121.2(5) . .
C27 C28 C29 121.1(5) . .
C27 C28 H28A 119.5 . .
C29 C28 H28A 119.5 . .
C24 C29 C28 119.1(5) . .
C24 C29 H29A 120.5 . .
C28 C29 H29A 120.5 . .
O11 C30 O12 119.3(5) . .
O11 C30 C27 122.1(5) . .
O12 C30 C27 118.6(5) . .
O11 C30 Zn2 64.3(3) . 2_656
O12 C30 Zn2 55.0(3) . 2_656
C27 C30 Zn2 173.4(4) . 2_656
N1 C31 C32 122.9(4) . .
N1 C31 H31A 118.6 . .
C32 C31 H31A 118.6 . .
C31 C32 C33 119.9(4) . .
C31 C32 H32A 120.1 . .
C33 C32 H32A 120.1 . .
C34 C33 C32 116.5(4) . .
C34 C33 C36 121.3(4) . .
C32 C33 C36 122.2(4) . .
C35 C34 C33 119.9(4) . .
C35 C34 H34A 120.0 . .
C33 C34 H34A 120.0 . .
N1 C35 C34 123.6(5) . .
N1 C35 H35A 118.2 . .
C34 C35 H35A 118.2 . .
C37 C36 C40 116.9(4) . .
C37 C36 C33 121.8(4) . .
C40 C36 C33 121.4(4) . .
C38 C37 C36 119.8(4) . .
C38 C37 H37A 120.1 . .
C36 C37 H37A 120.1 . .
N2 C38 C37 123.1(5) . .
N2 C38 H38A 118.5 . .
C37 C38 H38A 118.5 . .
N2 C39 C40 122.9(4) . .
N2 C39 H39A 118.5 . .
C40 C39 H39A 118.5 . .
C39 C40 C36 119.7(4) . .
C39 C40 H40A 120.2 . .
C36 C40 H40A 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1W 1.945(3) 2_566
Zn1 O2 1.951(3) .
Zn1 O3 1.951(3) 1_556
Zn1 N2 2.021(4) 2_456
Zn2 O14 1.951(3) .
Zn2 O7 1.987(3) .
Zn2 O12 2.034(4) 2_656
Zn2 N1 2.062(4) .
Zn2 O11 2.238(4) 2_656
Zn2 C30 2.476(5) 2_656
Zn3 O6 1.944(3) .
Zn3 O4 1.947(3) 2_565
Zn3 O13 1.950(3) .
Zn3 O1W 1.961(3) .
N1 C35 1.327(6) .
N1 C31 1.333(6) .
N2 C39 1.324(6) .
N2 C38 1.346(6) .
N2 Zn1 2.021(4) 2_456
O1 C1 1.227(6) .
O1W Zn1 1.945(3) 2_566
O1W H1WA 0.9700 .
O1W H1WB 0.9700 .
O2 C1 1.274(5) .
O3 C15 1.258(5) .
O3 Zn1 1.951(3) 1_554
O4 C15 1.262(5) .
O4 Zn3 1.947(3) 2_565
O5 C9 1.383(5) .
O5 C6 1.393(5) .
O6 C8 1.264(5) .
O7 C8 1.243(5) .
O8 C23 1.318(6) .
O9 C23 1.216(6) .
O10 C22 1.379(5) .
O10 C24 1.397(5) .
O11 C30 1.241(6) .
O11 Zn2 2.238(4) 2_656
O12 C30 1.258(6) .
O12 Zn2 2.034(4) 2_656
O13 C16 1.254(6) .
O14 C16 1.232(5) .
C1 C2 1.510(6) .
C2 C3 1.383(6) .
C2 C7 1.397(6) .
C3 C4 1.387(6) .
C3 H3A 0.9300 .
C4 C5 1.379(6) .
C4 H4A 0.9300 .
C5 C6 1.388(6) .
C5 C8 1.495(6) .
C6 C7 1.383(6) .
C7 H7A 0.9300 .
C9 C10 1.378(6) .
C9 C14 1.379(6) .
C10 C11 1.375(6) .
C10 H10A 0.9300 .
C11 C12 1.382(6) .
C11 H11A 0.9300 .
C12 C13 1.385(6) .
C12 C15 1.474(6) .
C13 C14 1.386(6) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C16 C17 1.503(6) .
C17 C22 1.394(6) .
C17 C18 1.400(6) .
C18 C19 1.369(7) .
C18 H18A 0.9300 .
C19 C20 1.381(7) .
C19 H19A 0.9300 .
C20 C21 1.390(6) .
C20 C23 1.502(7) .
C21 C22 1.379(7) .
C21 H21A 0.9300 .
C24 C29 1.363(7) .
C24 C25 1.380(6) .
C25 C26 1.384(6) .
C25 H25A 0.9300 .
C26 C27 1.388(7) .
C26 H26A 0.9300 .
C27 C28 1.382(7) .
C27 C30 1.487(7) .
C28 C29 1.385(7) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
C30 Zn2 2.476(5) 2_656
C31 C32 1.370(7) .
C31 H31A 0.9300 .
C32 C33 1.394(6) .
C32 H32A 0.9300 .
C33 C34 1.381(7) .
C33 C36 1.486(6) .
C34 C35 1.365(7) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 C37 1.388(6) .
C36 C40 1.393(6) .
C37 C38 1.363(7) .
C37 H37A 0.9300 .
C38 H38A 0.9300 .
C39 C40 1.377(7) .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O14 Zn2 N1 C35 133.4(4) . . . .
O7 Zn2 N1 C35 -111.1(4) . . . .
O12 Zn2 N1 C35 6.9(4) 2_656 . . .
O11 Zn2 N1 C35 -1.2(6) 2_656 . . .
C30 Zn2 N1 C35 4.0(5) 2_656 . . .
O14 Zn2 N1 C31 -49.7(4) . . . .
O7 Zn2 N1 C31 65.8(4) . . . .
O12 Zn2 N1 C31 -176.3(4) 2_656 . . .
O11 Zn2 N1 C31 175.6(4) 2_656 . . .
C30 Zn2 N1 C31 -179.1(4) 2_656 . . .
O6 Zn3 O1W Zn1 -99.68(16) . . . 2_566
O4 Zn3 O1W Zn1 11.23(19) 2_565 . . 2_566
O13 Zn3 O1W Zn1 127.94(15) . . . 2_566
O1W Zn1 O2 C1 -6.1(4) 2_566 . . .
O3 Zn1 O2 C1 -125.6(3) 1_556 . . .
N2 Zn1 O2 C1 129.2(3) 2_456 . . .
O4 Zn3 O6 C8 -140.6(4) 2_565 . . .
O13 Zn3 O6 C8 102.0(4) . . . .
O1W Zn3 O6 C8 -22.1(4) . . . .
O14 Zn2 O7 C8 20.6(5) . . . .
O12 Zn2 O7 C8 -174.9(4) 2_656 . . .
N1 Zn2 O7 C8 -78.7(4) . . . .
O11 Zn2 O7 C8 125.4(4) 2_656 . . .
C30 Zn2 O7 C8 153.3(4) 2_656 . . .
O6 Zn3 O13 C16 -61.3(4) . . . .
O4 Zn3 O13 C16 -175.1(3) 2_565 . . .
O1W Zn3 O13 C16 65.0(4) . . . .
O7 Zn2 O14 C16 59.8(8) . . . .
O12 Zn2 O14 C16 -103.3(8) 2_656 . . .
N1 Zn2 O14 C16 156.2(8) . . . .
O11 Zn2 O14 C16 -42.0(8) 2_656 . . .
C30 Zn2 O14 C16 -69.1(8) 2_656 . . .
Zn1 O2 C1 O1 -14.0(7) . . . .
Zn1 O2 C1 C2 164.2(3) . . . .
O1 C1 C2 C3 -175.5(5) . . . .
O2 C1 C2 C3 6.1(7) . . . .
O1 C1 C2 C7 10.1(7) . . . .
O2 C1 C2 C7 -168.3(4) . . . .
C7 C2 C3 C4 3.7(7) . . . .
C1 C2 C3 C4 -170.6(4) . . . .
C2 C3 C4 C5 -1.7(7) . . . .
C3 C4 C5 C6 -1.7(7) . . . .
C3 C4 C5 C8 175.8(4) . . . .
C4 C5 C6 C7 3.0(6) . . . .
C8 C5 C6 C7 -174.4(4) . . . .
C4 C5 C6 O5 172.9(4) . . . .
C8 C5 C6 O5 -4.5(6) . . . .
C9 O5 C6 C7 -60.8(5) . . . .
C9 O5 C6 C5 129.2(4) . . . .
C5 C6 C7 C2 -1.0(7) . . . .
O5 C6 C7 C2 -170.8(4) . . . .
C3 C2 C7 C6 -2.4(7) . . . .
C1 C2 C7 C6 172.2(4) . . . .
Zn2 O7 C8 O6 -26.5(7) . . . .
Zn2 O7 C8 C5 151.9(3) . . . .
Zn3 O6 C8 O7 -39.1(6) . . . .
Zn3 O6 C8 C5 142.5(3) . . . .
C4 C5 C8 O7 -46.2(6) . . . .
C6 C5 C8 O7 131.2(5) . . . .
C4 C5 C8 O6 132.3(4) . . . .
C6 C5 C8 O6 -50.2(6) . . . .
C6 O5 C9 C10 -32.9(6) . . . .
C6 O5 C9 C14 149.9(4) . . . .
C14 C9 C10 C11 0.8(8) . . . .
O5 C9 C10 C11 -176.2(4) . . . .
C9 C10 C11 C12 -2.2(8) . . . .
C10 C11 C12 C13 2.1(8) . . . .
C10 C11 C12 C15 -179.3(5) . . . .
C11 C12 C13 C14 -0.6(7) . . . .
C15 C12 C13 C14 -179.2(4) . . . .
C10 C9 C14 C13 0.6(7) . . . .
O5 C9 C14 C13 177.8(4) . . . .
C12 C13 C14 C9 -0.7(7) . . . .
Zn1 O3 C15 O4 7.1(8) 1_554 . . .
Zn1 O3 C15 C12 -172.1(3) 1_554 . . .
Zn3 O4 C15 O3 5.3(7) 2_565 . . .
Zn3 O4 C15 C12 -175.4(3) 2_565 . . .
C11 C12 C15 O3 -11.0(7) . . . .
C13 C12 C15 O3 167.6(4) . . . .
C11 C12 C15 O4 169.7(5) . . . .
C13 C12 C15 O4 -11.7(7) . . . .
Zn2 O14 C16 O13 -59.2(10) . . . .
Zn2 O14 C16 C17 119.1(7) . . . .
Zn3 O13 C16 O14 26.3(6) . . . .
Zn3 O13 C16 C17 -152.2(3) . . . .
O14 C16 C17 C22 -21.9(7) . . . .
O13 C16 C17 C22 156.6(4) . . . .
O14 C16 C17 C18 163.2(5) . . . .
O13 C16 C17 C18 -18.3(6) . . . .
C22 C17 C18 C19 -3.6(7) . . . .
C16 C17 C18 C19 171.6(4) . . . .
C17 C18 C19 C20 -0.9(8) . . . .
C18 C19 C20 C21 4.8(7) . . . .
C18 C19 C20 C23 -173.7(5) . . . .
C19 C20 C21 C22 -4.1(7) . . . .
C23 C20 C21 C22 174.4(4) . . . .
C24 O10 C22 C21 40.2(6) . . . .
C24 O10 C22 C17 -141.2(4) . . . .
C20 C21 C22 O10 178.1(4) . . . .
C20 C21 C22 C17 -0.5(7) . . . .
C18 C17 C22 O10 -174.2(4) . . . .
C16 C17 C22 O10 10.7(7) . . . .
C18 C17 C22 C21 4.3(7) . . . .
C16 C17 C22 C21 -170.7(4) . . . .
C19 C20 C23 O9 -177.6(5) . . . .
C21 C20 C23 O9 3.9(8) . . . .
C19 C20 C23 O8 5.2(7) . . . .
C21 C20 C23 O8 -173.3(4) . . . .
C22 O10 C24 C29 44.3(7) . . . .
C22 O10 C24 C25 -139.9(5) . . . .
C29 C24 C25 C26 -1.1(8) . . . .
O10 C24 C25 C26 -176.9(4) . . . .
C24 C25 C26 C27 -0.8(8) . . . .
C25 C26 C27 C28 1.6(8) . . . .
C25 C26 C27 C30 -179.3(5) . . . .
C26 C27 C28 C29 -0.4(8) . . . .
C30 C27 C28 C29 -179.6(5) . . . .
C25 C24 C29 C28 2.2(8) . . . .
O10 C24 C29 C28 177.8(5) . . . .
C27 C28 C29 C24 -1.4(8) . . . .
Zn2 O11 C30 O12 -1.1(5) 2_656 . . .
Zn2 O11 C30 C27 178.9(5) 2_656 . . .
Zn2 O12 C30 O11 1.2(5) 2_656 . . .
Zn2 O12 C30 C27 -178.8(4) 2_656 . . .
C28 C27 C30 O11 179.9(5) . . . .
C26 C27 C30 O11 0.7(8) . . . .
C28 C27 C30 O12 -0.2(7) . . . .
C26 C27 C30 O12 -179.3(5) . . . .
C28 C27 C30 Zn2 -9(4) . . . 2_656
C26 C27 C30 Zn2 172(3) . . . 2_656
C35 N1 C31 C32 0.7(8) . . . .
Zn2 N1 C31 C32 -176.2(4) . . . .
N1 C31 C32 C33 -1.7(8) . . . .
C31 C32 C33 C34 1.7(8) . . . .
C31 C32 C33 C36 -179.0(5) . . . .
C32 C33 C34 C35 -0.9(8) . . . .
C36 C33 C34 C35 179.9(5) . . . .
C31 N1 C35 C34 0.1(8) . . . .
Zn2 N1 C35 C34 177.1(5) . . . .
C33 C34 C35 N1 0.0(9) . . . .
C34 C33 C36 C37 -165.3(5) . . . .
C32 C33 C36 C37 15.5(8) . . . .
C34 C33 C36 C40 14.5(8) . . . .
C32 C33 C36 C40 -164.6(5) . . . .
C40 C36 C37 C38 2.5(8) . . . .
C33 C36 C37 C38 -177.7(5) . . . .
C39 N2 C38 C37 -1.3(8) . . . .
Zn1 N2 C38 C37 166.9(4) 2_456 . . .
C36 C37 C38 N2 -0.9(9) . . . .
C38 N2 C39 C40 2.0(8) . . . .
Zn1 N2 C39 C40 -166.1(4) 2_456 . . .
N2 C39 C40 C36 -0.4(8) . . . .
C37 C36 C40 C39 -1.8(7) . . . .
C33 C36 C40 C39 178.3(5) . . . .
