# Electronic Supplementary MAterial for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Ning-Hai Hu'
_publ_contact_author_email       HUNH@CIAC.JL.CN

_publ_section_title              
;
Construction of coordination networks with high
connectivity: a new 8-connected self-penetrating network based on
tetranuclear metal clusters
;
loop_
_publ_author_name
'Ning-Hai Hu.'
'Stuart Batten'
'Heng-Quing Jia.'
'Zhi-Gang Li.'
'Guan-Hua Wang.'
;
Jing-Wei Xu
;

# Attachment 'ccdc_681826_681827_cif.txt'

data_l082
_database_code_depnum_ccdc_archive 'CCDC 681826'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Co4 (C7 H3 N O4)4 (C12 H10 N2)'
_chemical_formula_sum            'C40 H22 Co4 N6 O16'
_chemical_formula_weight         1078.36

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.7592(18)
_cell_length_b                   11.3409(9)
_cell_length_c                   17.5006(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.104(1)
_cell_angle_gamma                90.00
_cell_volume                     4154.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    187(2)
_cell_measurement_reflns_used    5884
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.03

_exptl_crystal_description       column
_exptl_crystal_colour            dark-pink
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_T_max  0.9294
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'

_diffrn_ambient_temperature      187(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11388
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         26.03
_reflns_number_total             4093
_reflns_number_gt                3690
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2007)'
_computing_publication_material  SHELXTL

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0376P)²+3.8340P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4093
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.101733(12) 0.25635(2) 0.019779(15) 0.01564(8) Uani 1 1 d . . .
Co2 Co 0.105256(12) 0.50429(2) 0.135442(14) 0.01453(8) Uani 1 1 d . . .
O1 O 0.06953(9) 0.84596(13) -0.34887(9) 0.0377(4) Uani 1 1 d . . .
O2 O 0.07018(6) 0.66592(12) -0.39962(8) 0.0201(3) Uani 1 1 d . . .
O3 O 0.12382(6) 0.38654(12) -0.04058(8) 0.0215(3) Uani 1 1 d . . .
O4 O 0.10913(7) 0.55101(12) 0.02198(8) 0.0227(3) Uani 1 1 d . . .
O5 O 0.47969(6) 0.10104(11) 0.40538(8) 0.0213(3) Uani 1 1 d . . .
O6 O 0.51550(6) 0.28736(12) 0.43271(8) 0.0226(3) Uani 1 1 d . . .
O7 O 0.19364(7) 0.26770(12) 0.12336(9) 0.0266(3) Uani 1 1 d . . .
O8 O 0.19899(6) 0.44569(12) 0.18265(8) 0.0218(3) Uani 1 1 d . . .
N1 N 0.09415(8) 0.56384(14) -0.25603(9) 0.0194(3) Uani 1 1 d . . .
N2 N 0.36257(7) 0.17355(14) 0.31469(9) 0.0164(3) Uani 1 1 d . . .
N3 N 0.14427(8) 0.10717(14) -0.00269(10) 0.0198(3) Uani 1 1 d . . .
C1 C 0.07259(10) 0.73878(17) -0.34129(12) 0.0220(4) Uani 1 1 d . . .
C2 C 0.08142(10) 0.68036(17) -0.26007(12) 0.0207(4) Uani 1 1 d . . .
C3 C 0.07700(11) 0.74269(18) -0.19471(13) 0.0273(5) Uani 1 1 d . . .
H3 H 0.0683 0.8249 -0.1994 0.033 Uiso 1 1 calc R . .
C4 C 0.08556(11) 0.68242(18) -0.12201(12) 0.0258(5) Uani 1 1 d . . .
H4 H 0.0818 0.7226 -0.0765 0.031 Uiso 1 1 calc R . .
C5 C 0.09970(9) 0.56304(18) -0.11652(11) 0.0198(4) Uani 1 1 d . . .
C6 C 0.10322(10) 0.50753(17) -0.18541(12) 0.0215(4) Uani 1 1 d . . .
H6 H 0.1125 0.4256 -0.1820 0.026 Uiso 1 1 calc R . .
C7 C 0.11126(9) 0.49467(16) -0.03828(12) 0.0183(4) Uani 1 1 d . . .
C8 C 0.47320(9) 0.21101(17) 0.39786(11) 0.0178(4) Uani 1 1 d . . .
C9 C 0.40836(9) 0.25669(16) 0.34066(11) 0.0170(4) Uani 1 1 d . . .
C10 C 0.39683(9) 0.37343(17) 0.31665(12) 0.0215(4) Uani 1 1 d . . .
H10 H 0.4301 0.4302 0.3355 0.026 Uiso 1 1 calc R . .
C11 C 0.33517(10) 0.40547(17) 0.26410(12) 0.0227(4) Uani 1 1 d . . .
H11 H 0.3254 0.4856 0.2484 0.027 Uiso 1 1 calc R . .
C12 C 0.28810(9) 0.31996(16) 0.23480(11) 0.0178(4) Uani 1 1 d . . .
C13 C 0.30425(9) 0.20438(17) 0.26161(11) 0.0182(4) Uani 1 1 d . . .
H13 H 0.2724 0.1450 0.2413 0.022 Uiso 1 1 calc R . .
C14 C 0.22092(9) 0.34670(17) 0.17505(11) 0.0184(4) Uani 1 1 d . . .
C15 C 0.13297(11) 0.00231(18) 0.02385(15) 0.0289(5) Uani 1 1 d . . .
H15 H 0.1002 -0.0030 0.0445 0.035 Uiso 1 1 calc R . .
C16 C 0.16654(11) -0.09839(18) 0.02274(15) 0.0315(5) Uani 1 1 d . . .
H16 H 0.1577 -0.1703 0.0440 0.038 Uiso 1 1 calc R . .
C17 C 0.21357(10) -0.09399(17) -0.00975(12) 0.0223(4) Uani 1 1 d . . .
C18 C 0.22387(10) 0.01400(18) -0.03926(14) 0.0265(5) Uani 1 1 d . . .
H18 H 0.2546 0.0209 -0.0633 0.032 Uiso 1 1 calc R . .
C19 C 0.18948(10) 0.11182(18) -0.03372(13) 0.0260(5) Uani 1 1 d . . .
H19 H 0.1983 0.1855 -0.0528 0.031 Uiso 1 1 calc R . .
C20 C 0.25132(10) -0.19640(18) -0.01463(13) 0.0269(5) Uani 1 1 d . . .
H20 H 0.2802 -0.1851 -0.0411 0.032 Uiso 1 1 calc R . .


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
Co1 O3 1.9914(13) . ?
Co1 O2 2.0192(13) 6_566 ?
Co1 O6 2.0180(13) 8_455 ?
Co1 N3 2.0622(16) . ?
Co1 O7 2.1684(14) . ?
Co2 O8 2.0717(13) . ?
Co2 O2 2.0869(13) 6_566 ?
Co2 O4 2.0902(13) . ?
Co2 O5 2.0900(13) 4 ?
Co2 N2 2.1168(15) 4 ?
Co2 N1 2.1552(16) 6_566 ?
O1 C1 1.222(2) . ?
O2 C1 1.298(2) . ?
O3 C7 1.263(2) . ?
O4 C7 1.250(2) . ?
O5 C8 1.257(2) . ?
O6 C8 1.260(2) . ?
O7 C14 1.251(2) . ?
O8 C14 1.257(2) . ?
N1 C6 1.333(2) . ?
N1 C2 1.349(2) . ?
N2 C13 1.334(2) . ?
N2 C9 1.345(2) . ?
N3 C15 1.338(3) . ?
N3 C19 1.340(3) . ?
C1 C2 1.508(3) . ?
C2 C3 1.382(3) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 C7 1.504(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.513(3) . ?
C9 C10 1.383(3) . ?
C10 C11 1.391(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(3) . ?
C12 C14 1.506(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.378(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 C20 1.467(3) . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C20 1.330(4) 7_545 ?
C20 H20 0.9500 . ?

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
O3 Co1 O2 106.25(5) . 6_566 ?
O3 Co1 O6 98.90(6) . 8_455 ?
O2 Co1 O6 97.33(6) 6_566 8_455 ?
O3 Co1 N3 105.78(6) . . ?
O2 Co1 N3 144.45(6) 6_566 . ?
O6 Co1 N3 92.57(6) 8_455 . ?
O3 Co1 O7 92.17(6) . . ?
O2 Co1 O7 83.16(5) 6_566 . ?
O6 Co1 O7 168.27(6) 8_455 . ?
N3 Co1 O7 80.62(6) . . ?
O8 Co2 O2 92.05(5) . 6_566 ?
O8 Co2 O4 92.26(6) . . ?
O2 Co2 O4 96.26(5) 6_566 . ?
O8 Co2 O5 167.00(5) . 4 ?
O2 Co2 O5 100.91(5) 6_566 4 ?
O4 Co2 O5 85.43(6) . 4 ?
O8 Co2 N2 89.49(6) . 4 ?
O2 Co2 N2 172.08(5) 6_566 4 ?
O4 Co2 N2 91.44(6) . 4 ?
O5 Co2 N2 77.80(6) 4 4 ?
O8 Co2 N1 89.55(6) . 6_566 ?
O2 Co2 N1 76.35(5) 6_566 6_566 ?
O4 Co2 N1 172.45(6) . 6_566 ?
O5 Co2 N1 94.40(6) 4 6_566 ?
N2 Co2 N1 95.91(6) 4 6_566 ?
C1 O2 Co1 110.78(12) . 6_565 ?
C1 O2 Co2 117.67(11) . 6_565 ?
Co1 O2 Co2 114.16(6) 6_565 6_565 ?
C7 O3 Co1 126.54(12) . . ?
C7 O4 Co2 134.57(13) . . ?
C8 O5 Co2 115.50(12) . 4_545 ?
C8 O6 Co1 121.92(12) . 8_556 ?
C14 O7 Co1 133.56(13) . . ?
C14 O8 Co2 129.35(13) . . ?
C6 N1 C2 118.02(16) . . ?
C6 N1 Co2 128.04(13) . 6_565 ?
C2 N1 Co2 113.71(12) . 6_565 ?
C13 N2 C9 118.60(16) . . ?
C13 N2 Co2 127.84(13) . 4_545 ?
C9 N2 Co2 113.55(12) . 4_545 ?
C15 N3 C19 117.30(17) . . ?
C15 N3 Co1 119.63(14) . . ?
C19 N3 Co1 122.53(14) . . ?
O1 C1 O2 124.41(18) . . ?
O1 C1 C2 121.34(18) . . ?
O2 C1 C2 114.23(16) . . ?
N1 C2 C3 122.81(17) . . ?
N1 C2 C1 115.23(16) . . ?
C3 C2 C1 121.96(18) . . ?
C2 C3 C4 118.49(18) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 119.30(18) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 118.23(17) . . ?
C4 C5 C7 121.29(17) . . ?
C6 C5 C7 120.47(18) . . ?
N1 C6 C5 123.12(18) . . ?
N1 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
O4 C7 O3 127.39(18) . . ?
O4 C7 C5 116.97(17) . . ?
O3 C7 C5 115.60(16) . . ?
O5 C8 O6 126.53(18) . . ?
O5 C8 C9 116.94(16) . . ?
O6 C8 C9 116.53(17) . . ?
N2 C9 C10 122.62(18) . . ?
N2 C9 C8 114.12(16) . . ?
C10 C9 C8 123.25(17) . . ?
C9 C10 C11 118.22(18) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C12 C11 C10 119.66(18) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 118.08(17) . . ?
C11 C12 C14 122.88(17) . . ?
C13 C12 C14 119.04(17) . . ?
N2 C13 C12 122.72(17) . . ?
N2 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
O7 C14 O8 127.67(18) . . ?
O7 C14 C12 116.00(17) . . ?
O8 C14 C12 116.33(16) . . ?
N3 C15 C16 123.3(2) . . ?
N3 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C17 119.6(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 116.91(18) . . ?
C18 C17 C20 119.33(19) . . ?
C16 C17 C20 123.75(19) . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N3 C19 C18 122.9(2) . . ?
N3 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C20 C20 C17 125.8(3) 7_545 . ?
C20 C20 H20 117.1 7_545 . ?
C17 C20 H20 117.1 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.065

data_l002
_database_code_depnum_ccdc_archive 'CCDC 681827'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Zn4 (C7 H3 N O4)4 (C12 H10 N2)'
_chemical_formula_sum            'C40 H22 N6 O16 Zn4'
_chemical_formula_weight         1104.12

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.536(3)
_cell_length_b                   11.3199(13)
_cell_length_c                   17.570(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.339(2)
_cell_angle_gamma                90.00
_cell_volume                     4145.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    187(2)
_cell_measurement_reflns_used    2347
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    2.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4785
_exptl_absorpt_correction_T_max  0.7993
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'

_diffrn_ambient_temperature      187(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11823
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         26.06
_reflns_number_total             4091
_reflns_number_gt                3242
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2007)'
_computing_publication_material  SHELXTL

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0385P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4091
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.103463(19) 0.25951(3) 0.01980(2) 0.01466(11) Uani 1 1 d . . .
Zn2 Zn 0.105301(18) 0.50410(3) 0.13275(2) 0.01395(11) Uani 1 1 d . . .
O1 O 0.07012(14) 0.8472(2) -0.34695(16) 0.0329(7) Uani 1 1 d . . .
O2 O 0.07077(11) 0.66793(19) -0.39967(14) 0.0162(5) Uani 1 1 d . . .
O3 O 0.12431(11) 0.38303(19) -0.04473(15) 0.0194(6) Uani 1 1 d . . .
O4 O 0.11015(11) 0.5467(2) 0.01960(14) 0.0207(6) Uani 1 1 d . . .
O5 O 0.48048(11) 0.10077(19) 0.40948(15) 0.0196(5) Uani 1 1 d . . .
O6 O 0.51613(11) 0.2875(2) 0.43477(15) 0.0215(6) Uani 1 1 d . . .
O7 O 0.19606(12) 0.2692(2) 0.12447(16) 0.0260(6) Uani 1 1 d . . .
O8 O 0.20160(11) 0.44863(19) 0.18095(15) 0.0208(6) Uani 1 1 d . . .
N1 N 0.09475(14) 0.5636(2) -0.25698(18) 0.0178(6) Uani 1 1 d . . .
N2 N 0.36304(13) 0.1739(2) 0.31581(17) 0.0145(6) Uani 1 1 d . . .
N3 N 0.14343(13) 0.1073(2) -0.00116(18) 0.0173(6) Uani 1 1 d . . .
C1 C 0.07327(17) 0.7396(3) -0.3409(2) 0.0192(8) Uani 1 1 d . . .
C2 C 0.08205(16) 0.6806(3) -0.2606(2) 0.0175(8) Uani 1 1 d . . .
C3 C 0.07763(18) 0.7418(3) -0.1949(2) 0.0240(9) Uani 1 1 d . . .
H3 H 0.0690 0.8242 -0.1991 0.029 Uiso 1 1 calc R . .
C4 C 0.08600(17) 0.6815(3) -0.1230(2) 0.0220(8) Uani 1 1 d . . .
H4 H 0.0822 0.7215 -0.0776 0.026 Uiso 1 1 calc R . .
C5 C 0.10012(16) 0.5612(3) -0.1183(2) 0.0166(8) Uani 1 1 d . . .
C6 C 0.10358(16) 0.5068(3) -0.1871(2) 0.0187(8) Uani 1 1 d . . .
H6 H 0.1127 0.4246 -0.1843 0.022 Uiso 1 1 calc R . .
C7 C 0.11186(16) 0.4920(3) -0.0413(2) 0.0173(8) Uani 1 1 d . . .
C8 C 0.47377(17) 0.2107(3) 0.4004(2) 0.0155(7) Uani 1 1 d . . .
C9 C 0.40947(16) 0.2562(3) 0.3417(2) 0.0152(7) Uani 1 1 d . . .
C10 C 0.39907(17) 0.3726(3) 0.3168(2) 0.0191(8) Uani 1 1 d . . .
H10 H 0.4329 0.4287 0.3354 0.023 Uiso 1 1 calc R . .
C11 C 0.33793(17) 0.4057(3) 0.2640(2) 0.0203(8) Uani 1 1 d . . .
H11 H 0.3290 0.4858 0.2477 0.024 Uiso 1 1 calc R . .
C12 C 0.29016(16) 0.3213(3) 0.2354(2) 0.0159(7) Uani 1 1 d . . .
C13 C 0.30515(16) 0.2054(3) 0.2627(2) 0.0171(8) Uani 1 1 d . . .
H13 H 0.2728 0.1466 0.2427 0.021 Uiso 1 1 calc R . .
C14 C 0.22324(17) 0.3486(3) 0.1749(2) 0.0175(8) Uani 1 1 d . . .
C15 C 0.13247(19) 0.0029(3) 0.0261(3) 0.0269(9) Uani 1 1 d . . .
H15 H 0.1001 -0.0020 0.0481 0.032 Uiso 1 1 calc R . .
C16 C 0.16574(19) -0.0982(3) 0.0238(3) 0.0280(9) Uani 1 1 d . . .
H16 H 0.1567 -0.1704 0.0448 0.034 Uiso 1 1 calc R . .
C17 C 0.21271(17) -0.0940(3) -0.0095(2) 0.0211(8) Uani 1 1 d . . .
C18 C 0.22325(18) 0.0139(3) -0.0390(2) 0.0250(9) Uani 1 1 d . . .
H18 H 0.2543 0.0210 -0.0632 0.030 Uiso 1 1 calc R . .
C19 C 0.18851(17) 0.1111(3) -0.0330(2) 0.0229(8) Uani 1 1 d . . .
H19 H 0.1971 0.1847 -0.0527 0.028 Uiso 1 1 calc R . .
C20 C 0.25116(18) -0.1965(3) -0.0148(2) 0.0240(9) Uani 1 1 d . . .
H20 H 0.2801 -0.1851 -0.0418 0.029 Uiso 1 1 calc R . .


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 O3 1.966(2) . ?
Zn1 O2 2.003(2) 6_566 ?
Zn1 O6 2.038(2) 8_455 ?
Zn1 N3 2.042(3) . ?
Zn1 O7 2.198(2) . ?
Zn2 O4 2.088(2) . ?
Zn2 O2 2.094(2) 6_566 ?
Zn2 O5 2.096(2) 4 ?
Zn2 O8 2.103(2) . ?
Zn2 N2 2.128(3) 4 ?
Zn2 N1 2.179(3) 6_566 ?
O1 C1 1.223(4) . ?
O2 C1 1.297(4) . ?
O3 C7 1.271(4) . ?
O4 C7 1.250(4) . ?
O5 C8 1.256(4) . ?
O6 C8 1.262(4) . ?
O7 C14 1.248(4) . ?
O8 C14 1.253(4) . ?
N1 C6 1.333(4) . ?
N1 C2 1.351(4) . ?
N2 C13 1.332(4) . ?
N2 C9 1.345(4) . ?
N3 C15 1.332(4) . ?
N3 C19 1.334(4) . ?
C1 C2 1.505(5) . ?
C2 C3 1.382(5) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(5) . ?
C5 C7 1.497(5) . ?
C6 H6 0.9500 . ?
C8 C9 1.514(5) . ?
C9 C10 1.379(4) . ?
C10 C11 1.389(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(4) . ?
C12 C14 1.510(5) . ?
C13 H13 0.9500 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(5) . ?
C17 C20 1.472(4) . ?
C18 C19 1.377(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C20 1.327(7) 7_545 ?
C20 H20 0.9500 . ?

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
O3 Zn1 O2 110.39(9) . 6_566 ?
O3 Zn1 O6 97.97(10) . 8_455 ?
O2 Zn1 O6 96.48(9) 6_566 8_455 ?
O3 Zn1 N3 106.12(10) . . ?
O2 Zn1 N3 141.22(10) 6_566 . ?
O6 Zn1 N3 90.96(10) 8_455 . ?
O3 Zn1 O7 95.05(10) . . ?
O2 Zn1 O7 82.86(9) 6_566 . ?
O6 Zn1 O7 166.31(9) 8_455 . ?
N3 Zn1 O7 81.34(10) . . ?
O4 Zn2 O2 96.00(9) . 6_566 ?
O4 Zn2 O5 85.26(9) . 4 ?
O2 Zn2 O5 101.05(9) 6_566 4 ?
O4 Zn2 O8 91.89(9) . . ?
O2 Zn2 O8 92.97(9) 6_566 . ?
O5 Zn2 O8 165.90(9) 4 . ?
O4 Zn2 N2 93.74(9) . 4 ?
O2 Zn2 N2 170.13(9) 6_566 4 ?
O5 Zn2 N2 78.12(9) 4 4 ?
O8 Zn2 N2 88.31(10) . 4 ?
O4 Zn2 N1 172.09(9) . 6_566 ?
O2 Zn2 N1 76.10(9) 6_566 6_566 ?
O5 Zn2 N1 95.78(10) 4 6_566 ?
O8 Zn2 N1 88.94(10) . 6_566 ?
N2 Zn2 N1 94.15(10) 4 6_566 ?
C1 O2 Zn1 112.91(19) . 6_565 ?
C1 O2 Zn2 117.8(2) . 6_565 ?
Zn1 O2 Zn2 112.02(10) 6_565 6_565 ?
C7 O3 Zn1 123.9(2) . . ?
C7 O4 Zn2 136.9(2) . . ?
C8 O5 Zn2 114.9(2) . 4_545 ?
C8 O6 Zn1 121.0(2) . 8_556 ?
C14 O7 Zn1 133.2(2) . . ?
C14 O8 Zn2 127.7(2) . . ?
C6 N1 C2 118.1(3) . . ?
C6 N1 Zn2 128.4(2) . 6_565 ?
C2 N1 Zn2 113.3(2) . 6_565 ?
C13 N2 C9 118.7(3) . . ?
C13 N2 Zn2 128.3(2) . 4_545 ?
C9 N2 Zn2 113.0(2) . 4_545 ?
C15 N3 C19 117.0(3) . . ?
C15 N3 Zn1 121.9(2) . . ?
C19 N3 Zn1 120.5(2) . . ?
O1 C1 O2 124.8(3) . . ?
O1 C1 C2 120.4(3) . . ?
O2 C1 C2 114.8(3) . . ?
N1 C2 C3 122.3(3) . . ?
N1 C2 C1 115.4(3) . . ?
C3 C2 C1 122.3(3) . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 C7 120.4(3) . . ?
C4 C5 C7 121.5(3) . . ?
N1 C6 C5 123.5(3) . . ?
N1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
O4 C7 O3 126.9(3) . . ?
O4 C7 C5 117.5(3) . . ?
O3 C7 C5 115.6(3) . . ?
O5 C8 O6 126.0(3) . . ?
O5 C8 C9 117.5(3) . . ?
O6 C8 C9 116.5(3) . . ?
N2 C9 C10 122.5(3) . . ?
N2 C9 C8 114.5(3) . . ?
C10 C9 C8 123.0(3) . . ?
C9 C10 C11 118.4(3) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 118.1(3) . . ?
C11 C12 C14 123.1(3) . . ?
C13 C12 C14 118.8(3) . . ?
N2 C13 C12 122.5(3) . . ?
N2 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
O7 C14 O8 127.5(3) . . ?
O7 C14 C12 116.2(3) . . ?
O8 C14 C12 116.2(3) . . ?
N3 C15 C16 123.3(3) . . ?
N3 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 117.0(3) . . ?
C18 C17 C20 118.9(3) . . ?
C16 C17 C20 124.1(3) . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N3 C19 C18 123.5(3) . . ?
N3 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C20 C20 C17 125.6(4) 7_545 . ?
C20 C20 H20 117.2 7_545 . ?
C17 C20 H20 117.2 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.06
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.097

#End of the file


