#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:49:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179130 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/92/4309220.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_4309220
loop_
_publ_author_name
'Bao-Qing Ma'
'Karen L. Mulfort'
'Joseph T. Hupp'
_publ_section_title
;
Microporous Pillared Paddle-Wheel Frameworks Based on Mixed-Ligand
Coordination of Zinc Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4912
_journal_page_last               4914
_journal_paper_doi               10.1021/ic050452i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C52 H28 N4 O12 Zn2'
_chemical_formula_weight         1031.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.9870(10)
_cell_angle_beta                 78.4460(10)
_cell_angle_gamma                72.7710(10)
_cell_formula_units_Z            2
_cell_length_a                   15.1644(13)
_cell_length_b                   15.1729(13)
_cell_length_c                   22.273(2)
_cell_measurement_reflns_used    5992
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.27
_cell_volume                     4784.8(7)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'SMART CCD 1000'
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43990
_diffrn_reflns_theta_full        28.86
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.89002
_exptl_absorpt_correction_T_min  0.65659
_exptl_absorpt_correction_type   face-indexed
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         22298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0405P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                14485
_reflns_number_total             22298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050452isi20050325_110129.cif
_cod_data_source_block           face
_cod_original_cell_volume        4784.9(7)
_cod_database_code               4309220
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
C1 C 0.22223(13) 0.25370(13) 0.06708(8) 0.0382(4) Uani 1 1 d . . .
H1 H 0.2744 0.2144 0.0817 0.046 Uiso 1 1 calc R . .
C2 C 0.21705(14) 0.25499(14) 0.00577(8) 0.0450(5) Uani 1 1 d . . .
H2 H 0.2654 0.2182 -0.0208 0.054 Uiso 1 1 calc R . .
C3 C 0.13834(13) 0.31222(12) -0.01512(7) 0.0335(4) Uani 1 1 d . . .
C4 C 0.06947(13) 0.36813(12) 0.02406(7) 0.0337(4) Uani 1 1 d . . .
H4 H 0.0166 0.4078 0.0104 0.040 Uiso 1 1 calc R . .
C5 C 0.08042(12) 0.36420(11) 0.08457(7) 0.0315(4) Uani 1 1 d . . .
H5 H 0.0341 0.4029 0.1113 0.038 Uiso 1 1 calc R . .
C6 C 0.12210(14) 0.22795(13) -0.09608(8) 0.0412(5) Uani 1 1 d . . .
C7 C 0.11600(14) 0.22544(13) -0.16120(8) 0.0395(5) Uani 1 1 d . . .
C8 C 0.11585(12) 0.30531(12) -0.20163(7) 0.0334(4) Uani 1 1 d . . .
C9 C 0.11697(12) 0.38905(12) -0.18063(7) 0.0300(4) Uani 1 1 d . . .
C10 C 0.12189(12) 0.39372(12) -0.11527(7) 0.0326(4) Uani 1 1 d . . .
C11 C 0.11618(12) 0.46502(12) -0.22035(7) 0.0338(4) Uani 1 1 d . . .
H11 H 0.1172 0.5198 -0.2062 0.041 Uiso 1 1 calc R . .
C12 C 0.11375(12) 0.46072(12) -0.28277(7) 0.0332(4) Uani 1 1 d . . .
H12 H 0.1131 0.5128 -0.3097 0.040 Uiso 1 1 calc R . .
C13 C 0.11236(12) 0.38161(12) -0.30374(7) 0.0306(4) Uani 1 1 d . . .
C14 C 0.11203(12) 0.30104(12) -0.26376(7) 0.0322(4) Uani 1 1 d . . .
C15 C 0.10818(14) 0.21955(13) -0.28446(8) 0.0411(5) Uani 1 1 d . . .
C16 C 0.10765(16) 0.14229(14) -0.24447(8) 0.0536(6) Uani 1 1 d . . .
H16 H 0.1040 0.0884 -0.2584 0.064 Uiso 1 1 calc R . .
C17 C 0.11277(16) 0.14630(14) -0.18245(8) 0.0513(6) Uani 1 1 d . . .
H17 H 0.1140 0.0941 -0.1556 0.062 Uiso 1 1 calc R . .
C18 C 0.10324(15) 0.21484(14) -0.34951(8) 0.0438(5) Uani 1 1 d . . .
C19 C 0.10878(13) 0.37796(13) -0.37010(8) 0.0354(4) Uani 1 1 d . . .
C20 C 0.10284(13) 0.29007(12) -0.45206(7) 0.0328(4) Uani 1 1 d . . .
C21 C 0.17469(15) 0.22878(15) -0.48554(8) 0.0543(6) Uani 1 1 d . . .
H21 H 0.2224 0.1885 -0.4669 0.065 Uiso 1 1 calc R . .
C22 C 0.17567(14) 0.22737(14) -0.54729(8) 0.0485(5) Uani 1 1 d . . .
H22 H 0.2261 0.1870 -0.5703 0.058 Uiso 1 1 calc R . .
C23 C 0.03701(13) 0.34082(14) -0.54220(8) 0.0433(5) Uani 1 1 d . . .
H23 H -0.0101 0.3801 -0.5618 0.052 Uiso 1 1 calc R . .
C24 C 0.03114(14) 0.34640(15) -0.48000(8) 0.0503(5) Uani 1 1 d . . .
H24 H -0.0199 0.3871 -0.4577 0.060 Uiso 1 1 calc R . .
C25 C -0.04058(11) 0.30636(10) 0.27534(7) 0.0256(4) Uani 1 1 d . . .
C26 C -0.13833(12) 0.30636(12) 0.27335(8) 0.0325(4) Uani 1 1 d . . .
C27 C -0.16122(14) 0.28811(17) 0.22051(9) 0.0591(6) Uani 1 1 d . . .
H27 H -0.1160 0.2790 0.1851 0.071 Uiso 1 1 calc R . .
C28 C -0.25044(15) 0.2831(2) 0.21897(9) 0.0725(8) Uani 1 1 d . . .
H28 H -0.2638 0.2697 0.1827 0.087 Uiso 1 1 calc R . .
C29 C -0.32048(13) 0.29777(15) 0.27077(8) 0.0476(5) Uani 1 1 d . . .
C30 C -0.29814(13) 0.31987(15) 0.32356(9) 0.0474(5) Uani 1 1 d . . .
H30 H -0.3442 0.3327 0.3583 0.057 Uiso 1 1 calc R . .
C31 C -0.20788(12) 0.32307(14) 0.32517(8) 0.0412(5) Uani 1 1 d . . .
H31 H -0.1939 0.3365 0.3612 0.049 Uiso 1 1 calc R . .
C32 C -0.41516(13) 0.29053(15) 0.26895(9) 0.0476(5) Uani 1 1 d . . .
C33 C -0.45163(15) 0.31248(19) 0.21466(9) 0.0688(8) Uani 1 1 d . . .
H33 H -0.4164 0.3327 0.1795 0.083 Uiso 1 1 calc R . .
C34 C -0.53850(14) 0.30480(17) 0.21218(9) 0.0605(7) Uani 1 1 d . . .
H34 H -0.5612 0.3194 0.1753 0.073 Uiso 1 1 calc R . .
C35 C -0.59298(12) 0.27549(13) 0.26400(8) 0.0365(4) Uani 1 1 d . . .
C36 C -0.55725(12) 0.25398(13) 0.31873(8) 0.0402(5) Uani 1 1 d . . .
H36 H -0.5929 0.2344 0.3540 0.048 Uiso 1 1 calc R . .
C37 C -0.46955(13) 0.26145(14) 0.32105(9) 0.0460(5) Uani 1 1 d . . .
H37 H -0.4466 0.2469 0.3578 0.055 Uiso 1 1 calc R . .
C38 C 0.31014(12) 0.27151(11) 0.26187(8) 0.0300(4) Uani 1 1 d . . .
C39 C 0.15645(11) 0.11579(11) 0.26502(7) 0.0265(4) Uani 1 1 d . . .
C40 C 0.15650(12) 1.01693(11) 0.26461(8) 0.0305(4) Uani 1 1 d . . .
C41 C 0.19034(13) 0.96950(12) 0.21206(8) 0.0375(4) Uani 1 1 d . . .
H41 H 0.2164 0.9981 0.1765 0.045 Uiso 1 1 calc R . .
C42 C 0.18588(14) 0.87979(12) 0.21168(8) 0.0388(4) Uani 1 1 d . . .
H42 H 0.2099 0.8486 0.1759 0.047 Uiso 1 1 calc R . .
C43 C 0.14622(13) 0.83545(11) 0.26366(8) 0.0353(4) Uani 1 1 d . . .
C44 C 0.11354(17) 0.88349(13) 0.31664(9) 0.0586(7) Uani 1 1 d . . .
H44 H 0.0873 0.8553 0.3523 0.070 Uiso 1 1 calc R . .
C45 C 0.11948(16) 0.97294(13) 0.31717(8) 0.0514(6) Uani 1 1 d . . .
H45 H 0.0983 1.0034 0.3533 0.062 Uiso 1 1 calc R . .
C46 C 0.13804(13) 0.74029(11) 0.26301(8) 0.0333(4) Uani 1 1 d . . .
C47 C 0.12886(13) 0.70796(11) 0.20977(8) 0.0363(4) Uani 1 1 d . . .
H47 H 0.1277 0.7466 0.1740 0.044 Uiso 1 1 calc R . .
C48 C 0.12129(12) 0.61898(11) 0.20849(8) 0.0321(4) Uani 1 1 d . . .
H48 H 0.1151 0.5988 0.1722 0.039 Uiso 1 1 calc R . .
C49 C 0.12296(11) 0.56050(11) 0.26151(7) 0.0270(4) Uani 1 1 d . . .
C50 C 0.13200(13) 0.59251(11) 0.31538(8) 0.0343(4) Uani 1 1 d . . .
H50 H 0.1331 0.5539 0.3512 0.041 Uiso 1 1 calc R . .
C51 C 0.13938(14) 0.68109(12) 0.31615(8) 0.0386(4) Uani 1 1 d . . .
H51 H 0.1453 0.7014 0.3525 0.046 Uiso 1 1 calc R . .
C52 C 0.11864(11) 0.46260(11) 0.26091(8) 0.0263(4) Uani 1 1 d . . .
N1 N 0.15411(9) 0.30757(9) 0.10638(6) 0.0266(3) Uani 1 1 d . . .
N2 N 0.12977(11) 0.31094(10) -0.07848(6) 0.0361(4) Uani 1 1 d . . .
N3 N 0.10233(11) 0.29566(10) -0.38780(6) 0.0353(4) Uani 1 1 d . . .
N4 N 0.10768(9) 0.28125(9) -0.57530(6) 0.0252(3) Uani 1 1 d . . .
O1 O 0.12067(12) 0.16334(9) -0.05921(6) 0.0588(4) Uani 1 1 d . . .
O2 O 0.12187(9) 0.46369(8) -0.09457(5) 0.0410(3) Uani 1 1 d . . .
O3 O 0.09803(12) 0.14604(10) -0.37055(6) 0.0602(4) Uani 1 1 d . . .
O4 O 0.11098(10) 0.44314(9) -0.40718(5) 0.0462(3) Uani 1 1 d . . .
O5 O 0.11660(9) 0.41651(7) 0.31158(5) 0.0341(3) Uani 1 1 d . . .
O6 O 0.11827(8) 0.43461(7) 0.21033(5) 0.0301(3) Uani 1 1 d . . .
O7 O 0.18279(8) 0.15585(7) 0.21425(5) 0.0294(3) Uani 1 1 d . . .
O8 O 0.12799(8) 0.15245(7) 0.31555(5) 0.0304(3) Uani 1 1 d . . .
O9 O -0.02092(7) 0.31373(8) 0.32626(5) 0.0298(3) Uani 1 1 d . . .
O10 O 0.01541(7) 0.29862(8) 0.22500(5) 0.0290(3) Uani 1 1 d . . .
O11 O 0.26153(8) 0.25175(8) 0.31157(5) 0.0344(3) Uani 1 1 d . . .
O12 O 0.28381(8) 0.28996(8) 0.21052(5) 0.0335(3) Uani 1 1 d . . .
Zn1 Zn 0.117580(12) 0.282875(12) 0.332742(7) 0.02020(5) Uani 1 1 d . . .
Zn2 Zn 0.153572(12) 0.296748(12) 0.198291(7) 0.02009(5) 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'
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
N1 C1 C2 122.11(16) . . ?
C3 C2 C1 118.41(17) . . ?
C4 C3 C2 120.00(15) . . ?
C4 C3 N2 120.94(15) . . ?
C2 C3 N2 119.06(16) . . ?
C3 C4 C5 118.23(16) . . ?
N1 C5 C4 123.02(16) . . ?
O1 C6 N2 120.59(15) . . ?
O1 C6 C7 122.86(17) . . ?
N2 C6 C7 116.55(15) . . ?
C17 C7 C8 120.33(16) . . ?
C17 C7 C6 120.10(16) . . ?
C8 C7 C6 119.56(16) . . ?
C14 C8 C9 119.60(15) . . ?
C14 C8 C7 118.78(16) . . ?
C9 C8 C7 121.61(15) . . ?
C11 C9 C8 120.47(15) . . ?
C11 C9 C10 119.67(15) . . ?
C8 C9 C10 119.83(15) . . ?
O2 C10 N2 121.00(15) . . ?
O2 C10 C9 122.73(15) . . ?
N2 C10 C9 116.23(15) . . ?
C9 C11 C12 120.15(16) . . ?
C13 C12 C11 120.36(16) . . ?
C12 C13 C14 121.34(15) . . ?
C12 C13 C19 119.98(15) . . ?
C14 C13 C19 118.66(15) . . ?
C15 C14 C8 119.95(16) . . ?
C15 C14 C13 121.99(15) . . ?
C8 C14 C13 118.06(16) . . ?
C16 C15 C14 120.74(16) . . ?
C16 C15 C18 119.00(17) . . ?
C14 C15 C18 120.25(16) . . ?
C15 C16 C17 119.22(18) . . ?
C7 C17 C16 120.97(17) . . ?
O3 C18 N3 119.67(16) . . ?
O3 C18 C15 123.69(17) . . ?
N3 C18 C15 116.63(16) . . ?
O4 C19 N3 120.75(15) . . ?
O4 C19 C13 122.42(16) . . ?
N3 C19 C13 116.83(15) . . ?
C21 C20 C24 119.48(16) . . ?
C21 C20 N3 120.01(15) . . ?
C24 C20 N3 120.51(16) . . ?
C20 C21 C22 118.97(18) . . ?
N4 C22 C21 122.62(18) . . ?
N4 C23 C24 122.56(17) . . ?
C20 C24 C23 118.11(18) . . ?
O9 C25 O10 125.63(15) . . ?
O9 C25 C26 118.09(14) . . ?
O10 C25 C26 116.28(14) . . ?
C27 C26 C31 118.45(16) . . ?
C27 C26 C25 120.61(16) . . ?
C31 C26 C25 120.92(15) . . ?
C26 C27 C28 121.16(18) . . ?
C27 C28 C29 121.17(18) . . ?
C30 C29 C28 117.54(17) . . ?
C30 C29 C32 121.74(17) . . ?
C28 C29 C32 120.72(18) . . ?
C29 C30 C31 120.99(17) . . ?
C26 C31 C30 120.61(17) . . ?
C37 C32 C33 118.39(17) . . ?
C37 C32 C29 121.00(16) . . ?
C33 C32 C29 120.60(17) . . ?
C34 C33 C32 121.15(18) . . ?
C33 C34 C35 120.71(18) . . ?
C34 C35 C36 118.53(16) . . ?
C34 C35 C38 120.55(16) . 1_455 ?
C36 C35 C38 120.86(15) . 1_455 ?
C37 C36 C35 120.64(16) . . ?
C36 C37 C32 120.58(17) . . ?
O11 C38 O12 125.59(15) . . ?
O11 C38 C35 117.39(15) . 1_655 ?
O12 C38 C35 117.00(15) . 1_655 ?
O8 C39 O7 125.54(14) . . ?
O8 C39 C40 117.10(14) . 1_545 ?
O7 C39 C40 117.34(14) . 1_545 ?
C41 C40 C45 118.84(15) . . ?
C41 C40 C39 121.38(14) . 1_565 ?
C45 C40 C39 119.76(15) . 1_565 ?
C40 C41 C42 120.68(16) . . ?
C41 C42 C43 121.25(16) . . ?
C42 C43 C44 117.55(15) . . ?
C42 C43 C46 121.60(15) . . ?
C44 C43 C46 120.85(15) . . ?
C45 C44 C43 121.07(17) . . ?
C40 C45 C44 120.58(16) . . ?
C47 C46 C51 118.13(15) . . ?
C47 C46 C43 121.00(15) . . ?
C51 C46 C43 120.87(15) . . ?
C46 C47 C48 121.60(15) . . ?
C49 C48 C47 119.87(15) . . ?
C48 C49 C50 118.94(14) . . ?
C48 C49 C52 121.02(14) . . ?
C50 C49 C52 120.01(14) . . ?
C51 C50 C49 120.71(15) . . ?
C50 C51 C46 120.75(16) . . ?
O5 C52 O6 126.14(14) . . ?
O5 C52 C49 116.21(14) . . ?
O6 C52 C49 117.65(14) . . ?
C5 N1 C1 118.18(14) . . ?
C5 N1 Zn2 118.91(11) . . ?
C1 N1 Zn2 122.64(11) . . ?
C10 N2 C6 125.74(14) . . ?
C10 N2 C3 117.67(14) . . ?
C6 N2 C3 116.36(13) . . ?
C19 N3 C18 125.58(14) . . ?
C19 N3 C20 117.27(14) . . ?
C18 N3 C20 116.93(14) . . ?
C22 N4 C23 118.19(15) . . ?
C22 N4 Zn1 120.78(12) . 1_554 ?
C23 N4 Zn1 120.72(11) . 1_554 ?
C52 O5 Zn1 130.53(10) . . ?
C52 O6 Zn2 120.74(10) . . ?
C39 O7 Zn2 123.87(10) . . ?
C39 O8 Zn1 127.74(10) . . ?
C25 O9 Zn1 117.63(10) . . ?
C25 O10 Zn2 134.48(10) . . ?
C38 O11 Zn1 127.40(11) . . ?
C38 O12 Zn2 123.54(11) . . ?
O8 Zn1 N4 105.52(5) . 1_556 ?
O8 Zn1 O5 156.12(5) . . ?
N4 Zn1 O5 98.25(5) 1_556 . ?
O8 Zn1 O9 86.94(5) . . ?
N4 Zn1 O9 100.29(5) 1_556 . ?
O5 Zn1 O9 91.10(5) . . ?
O8 Zn1 O11 88.46(5) . . ?
N4 Zn1 O11 96.67(5) 1_556 . ?
O5 Zn1 O11 86.54(5) . . ?
O9 Zn1 O11 163.04(5) . . ?
O8 Zn1 Zn2 79.42(3) . . ?
N4 Zn1 Zn2 171.96(4) 1_556 . ?
O5 Zn1 Zn2 76.70(3) . . ?
O9 Zn1 Zn2 86.18(3) . . ?
O11 Zn1 Zn2 76.93(3) . . ?
O12 Zn2 N1 107.61(5) . . ?
O12 Zn2 O6 87.44(5) . . ?
N1 Zn2 O6 97.33(5) . . ?
O12 Zn2 O7 89.76(5) . . ?
N1 Zn2 O7 99.64(5) . . ?
O6 Zn2 O7 162.85(4) . . ?
O12 Zn2 O10 155.96(5) . . ?
N1 Zn2 O10 96.43(5) . . ?
O6 Zn2 O10 89.80(4) . . ?
O7 Zn2 O10 85.89(4) . . ?
O12 Zn2 Zn1 82.58(3) . . ?
N1 Zn2 Zn1 169.81(4) . . ?
O6 Zn2 Zn1 82.70(3) . . ?
O7 Zn2 Zn1 80.16(3) . . ?
O10 Zn2 Zn1 73.38(3) . . ?
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
C1 N1 1.347(2) . ?
C1 C2 1.381(2) . ?
C2 C3 1.380(2) . ?
C3 C4 1.365(2) . ?
C3 N2 1.4458(19) . ?
C4 C5 1.383(2) . ?
C5 N1 1.330(2) . ?
C6 O1 1.202(2) . ?
C6 N2 1.407(2) . ?
C6 C7 1.478(2) . ?
C7 C17 1.361(2) . ?
C7 C8 1.419(2) . ?
C8 C14 1.407(2) . ?
C8 C9 1.412(2) . ?
C9 C11 1.363(2) . ?
C9 C10 1.484(2) . ?
C10 O2 1.208(2) . ?
C10 N2 1.401(2) . ?
C11 C12 1.408(2) . ?
C12 C13 1.348(2) . ?
C13 C14 1.422(2) . ?
C13 C19 1.498(2) . ?
C14 C15 1.392(2) . ?
C15 C16 1.384(2) . ?
C15 C18 1.477(2) . ?
C16 C17 1.409(2) . ?
C18 O3 1.224(2) . ?
C18 N3 1.404(2) . ?
C19 O4 1.213(2) . ?
C19 N3 1.390(2) . ?
C20 C21 1.361(3) . ?
C20 C24 1.375(2) . ?
C20 N3 1.4424(19) . ?
C21 C22 1.375(2) . ?
C22 N4 1.324(2) . ?
C23 N4 1.335(2) . ?
C23 C24 1.382(2) . ?
C25 O9 1.2544(18) . ?
C25 O10 1.2584(19) . ?
C25 C26 1.492(2) . ?
C26 C27 1.372(2) . ?
C26 C31 1.391(2) . ?
C27 C28 1.385(3) . ?
C28 C29 1.393(3) . ?
C29 C30 1.390(3) . ?
C29 C32 1.481(2) . ?
C30 C31 1.392(2) . ?
C32 C37 1.389(2) . ?
C32 C33 1.392(3) . ?
C33 C34 1.369(3) . ?
C34 C35 1.387(2) . ?
C35 C36 1.396(2) . ?
C35 C38 1.498(2) 1_455 ?
C36 C37 1.379(2) . ?
C38 O11 1.2576(19) . ?
C38 O12 1.2587(19) . ?
C38 C35 1.498(2) 1_655 ?
C39 O8 1.2562(18) . ?
C39 O7 1.2660(18) . ?
C39 C40 1.501(2) 1_545 ?
C40 C41 1.377(2) . ?
C40 C45 1.378(2) . ?
C40 C39 1.501(2) 1_565 ?
C41 C42 1.384(2) . ?
C42 C43 1.388(2) . ?
C43 C44 1.390(2) . ?
C43 C46 1.487(2) . ?
C44 C45 1.388(2) . ?
C46 C47 1.384(2) . ?
C46 C51 1.396(2) . ?
C47 C48 1.393(2) . ?
C48 C49 1.388(2) . ?
C49 C50 1.393(2) . ?
C49 C52 1.508(2) . ?
C50 C51 1.384(2) . ?
C52 O5 1.2530(18) . ?
C52 O6 1.2532(18) . ?
N1 Zn2 2.0322(13) . ?
N4 Zn1 2.0212(13) 1_554 ?
O5 Zn1 2.0212(11) . ?
O6 Zn2 2.0372(11) . ?
O7 Zn2 2.0517(10) . ?
O8 Zn1 2.0158(11) . ?
O9 Zn1 2.0430(11) . ?
O10 Zn2 2.0528(11) . ?
O11 Zn1 2.0595(11) . ?
O12 Zn2 2.0184(11) . ?
Zn1 N4 2.0212(13) 1_556 ?
Zn1 Zn2 2.9274(3) . ?
