#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:36:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179669 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/22/4512215.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_4512215
loop_
_publ_author_name
'Chen, Di-ming'
'Zhang, Xiao-ping'
'Shi, Wei'
'Cheng, Peng'
_publ_section_title
;
 Tuning Two-Dimensional Layer to Three-Dimensional Pillar-Layered
 Metal--Organic Frameworks: Polycatenation and Interpenetration Behaviors
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6261
_journal_paper_doi               10.1021/cg500942g
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C34 H22 N4 O4 Zn, C4 H9 N O'
_chemical_formula_sum            'C38 H31 N5 O5 Zn'
_chemical_formula_weight         703.05
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                112.002(5)
_cell_angle_beta                 96.433(4)
_cell_angle_gamma                98.574(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4424(5)
_cell_length_b                   15.1352(8)
_cell_length_c                   15.2141(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2374.8(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16832
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.554
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_platon_squeeze_details
;
;
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8327
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0585
_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)+(0.0874P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                6315
_reflns_number_total             8327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500942g_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4512213--4512215.cif.'
_cod_database_code               4512215
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Others
 Fixed Sof: O1(0.5) N3(0.5) N6(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5)
 H6A(0.5) H6B(0.5) H6C(0.5) O13(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5)
 C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
 C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5)
 Fixed Uiso: H15(0.05) H22(0.052) H26(0.045) H28(0.031) H32(0.055) H33(0.041)
 H39(0.05) H51(0.081) H54(0.028) H55(0.097) H62(0.052) H66(0.065) H68(0.053)
 H74(0.045) H75(0.052) H77(0.04) H87(0.053) H89(0.079) H96(0.055) H97(0.056)
 H99(0.058) H104(0.099) H5A(0.115) H5B(0.115) H5C(0.115) H6A(0.113) H6B(0.113)
 H6C(0.113) H8A(0.12) H8B(0.12) H8C(0.12) H30A(0.103) H30B(0.103) H30C(0.103)
 H21A(0.132) H21B(0.132) H21C(0.132) H0AA(0.129) H0AB(0.129) H0AC(0.129)
 Fixed X: H15(0.3274) H22(0.3504) H26(0.4437) H28(0.3819) H32(0.3148) H33(-
 0.2062) H39(0.3219) H51(-0.099) H54(0.3239) H55(-0.0175) H62(-0.2701)
 H66(0.3712) H68(0.3023) H74(0.4233) H75(0.3648) H77(-0.4086) H87(-0.4704)
 H89(0.1012) H96(0.3437) H97(0.3724) H99(0.3455) H104(0.1785) H5A(0.2054)
 H5B(0.3041) H5C(0.3411) H6A(0.3363) H6B(0.1983) H6C(0.2828) H8A(0.1714)
 H8B(0.2676) H8C(0.3084) H30A(0.1975) H30B(0.1597) H30C(0.294) H21A(0.2988)
 H21B(0.3656) H21C(0.2285) H0AA(0.3525) H0AB(0.2784) H0AC(0.2121)
 Fixed Y: H15(0.6652) H22(0.2362) H26(0.4621) H28(0.2937) H32(0.827)
 H33(0.2902) H39(0.6635) H51(0.0392) H54(0.5149) H55(0.2701) H62(-0.0005)
 H66(0.2065) H68(0.8238) H74(0.5126) H75(0.1861) H77(0.2792) H87(-0.0035)
 H89(0.0431) H96(0.4344) H97(0.1193) H99(0.3423) H104(0.2625) H5A(0.7001)
 H5B(0.7883) H5C(0.6927) H6A(0.6369) H6B(0.6354) H6C(0.7182) H8A(0.4906)
 H8B(0.564) H8C(0.4908) H30A(0.4527) H30B(0.4682) H30C(0.4667) H21A(0.7293)
 H21B(0.7467) H21C(0.7487) H0AA(0.7642) H0AB(0.8198) H0AC(0.7445)
 Fixed Z: H15(0.6375) H22(0.1931) H26(0.0614) H28(0.3491) H32(0.6965)
 H33(0.7957) H39(0.3747) H51(0.6013) H54(0.5778) H55(0.8485) H62(0.6615)
 H66(0.4314) H68(0.4326) H74(0.2208) H75(0.0323) H77(0.7886) H87(0.6667)
 H89(0.6071) H96(0.6586) H97(0.5233) H99(0.745) H104(0.8475) H5A(1.0134)
 H5B(1.0223) H5C(1.0223) H6A(1.0261) H6B(1.0204) H6C(1.0055) H8A(0.853)
 H8B(0.9421) H8C(0.853) H30A(0.7964) H30B(0.8962) H30C(0.8848) H21A(0.7936)
 H21B(0.8962) H21C(0.8794) H0AA(0.8334) H0AB(0.9091) H0AC(0.8064)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
Zn2 Zn 0.35040(3) 0.13899(2) 0.73096(3) 0.02200(14) Uani 1 1 d . . .
O4 O 0.3155(2) -0.00518(16) 0.69685(18) 0.0369(6) Uani 1 1 d . . .
O6 O 0.3798(2) 0.19461(19) 0.87507(16) 0.0404(6) Uani 1 1 d . . .
O12 O 0.4388(3) 0.3469(2) -0.10908(18) 0.0494(7) Uani 1 1 d . . .
O14 O 0.2741(3) 0.98325(18) 0.5465(2) 0.0486(7) Uani 1 1 d . . .
C15 C 0.3233(4) 0.6970(3) 0.5958(3) 0.0417(10) Uani 1 1 d . . .
H15 H 0.3274 0.6652 0.6375 0.050 Uiso 1 1 calc R . .
N19 N 0.3556(2) 0.50767(18) 0.36818(18) 0.0252(6) Uani 1 1 d . . .
C22 C 0.3679(4) 0.2822(3) 0.1671(3) 0.0437(10) Uani 1 1 d . . .
H22 H 0.3504 0.2362 0.1931 0.052 Uiso 1 1 calc R . .
N23 N 0.5400(2) 0.13771(19) 0.72718(19) 0.0261(6) Uani 1 1 d . . .
C26 C 0.4236(3) 0.4162(3) 0.0871(2) 0.0372(9) Uani 1 1 d . . .
H26 H 0.4437 0.4621 0.0614 0.045 Uiso 1 1 calc R . .
C28 C 0.3706(3) 0.3570(2) 0.3788(2) 0.0258(7) Uani 1 1 d . . .
H28 H 0.3819 0.2937 0.3491 0.031 Uiso 1 1 calc R . .
N30 N 0.3583(2) 0.22076(18) 0.64422(18) 0.0228(6) Uani 1 1 d . . .
C32 C 0.3143(4) 0.7939(3) 0.6311(3) 0.0455(10) Uani 1 1 d . . .
H32 H 0.3148 0.8270 0.6965 0.055 Uiso 1 1 calc R . .
C33 C -0.2581(3) 0.2296(3) 0.7681(3) 0.0346(9) Uani 1 1 d . . .
H33 H -0.2062 0.2902 0.7957 0.041 Uiso 1 1 calc R . .
C35 C -0.0846(3) 0.1480(3) 0.7296(3) 0.0327(8) Uani 1 1 d . . .
C37 C 0.3265(3) 0.6469(2) 0.4996(2) 0.0257(7) Uani 1 1 d . . .
C39 C 0.3192(4) 0.6957(3) 0.4396(3) 0.0420(10) Uani 1 1 d . . .
H39 H 0.3219 0.6635 0.3747 0.050 Uiso 1 1 calc R . .
C42 C 0.3545(3) 0.3921(2) 0.4747(2) 0.0228(7) Uani 1 1 d . . .
C44 C 0.3845(3) 0.3813(2) 0.2253(2) 0.0262(7) Uani 1 1 d . . .
C45 C 0.3396(3) 0.5431(2) 0.4593(2) 0.0247(7) Uani 1 1 d . . .
N47 N 0.1608(2) 0.1488(2) 0.7299(2) 0.0293(7) Uani 1 1 d . . .
C49 C -0.2138(3) 0.1448(3) 0.7301(2) 0.0292(8) Uani 1 1 d . . .
C51 C -0.0445(4) 0.0846(4) 0.6550(3) 0.0672(15) Uani 1 1 d . . .
H51 H -0.0990 0.0392 0.6013 0.081 Uiso 1 1 calc R . .
C54 C 0.3370(3) 0.4883(2) 0.5147(2) 0.0236(7) Uani 1 1 d . . .
H54 H 0.3239 0.5149 0.5778 0.028 Uiso 1 1 calc R . .
C55 C 0.0032(4) 0.2192(4) 0.7997(4) 0.0805(18) Uani 1 1 d . . .
H55 H -0.0175 0.2701 0.8485 0.097 Uiso 1 1 calc R . .
C57 C 0.3553(3) 0.3328(2) 0.5324(2) 0.0231(7) Uani 1 1 d . . .
C62 C -0.2959(3) 0.0575(3) 0.6897(3) 0.0436(10) Uani 1 1 d . . .
H62 H -0.2701 -0.0005 0.6615 0.052 Uiso 1 1 calc R . .
C64 C 0.4051(3) 0.3184(2) 0.0302(2) 0.0307(8) Uani 1 1 d . . .
C66 C 0.3651(4) 0.2365(3) 0.4959(3) 0.0540(12) Uani 1 1 d . . .
H66 H 0.3712 0.2065 0.4314 0.065 Uiso 1 1 calc R . .
C68 C 0.3078(4) 0.7922(3) 0.4744(3) 0.0440(10) Uani 1 1 d . . .
H68 H 0.3023 0.8238 0.4326 0.053 Uiso 1 1 calc R . .
C72 C 0.3700(3) 0.4155(2) 0.3281(2) 0.0257(7) Uani 1 1 d . . .
C74 C 0.4120(3) 0.4462(3) 0.1834(2) 0.0373(9) Uani 1 1 d . . .
H74 H 0.4233 0.5126 0.2208 0.045 Uiso 1 1 calc R . .
C75 C 0.3774(4) 0.2523(3) 0.0705(3) 0.0430(10) Uani 1 1 d . . .
H75 H 0.3648 0.1861 0.0323 0.052 Uiso 1 1 calc R . .
C77 C -0.3801(3) 0.2220(3) 0.7641(2) 0.0334(8) Uani 1 1 d . . .
H77 H -0.4086 0.2792 0.7886 0.040 Uiso 1 1 calc R . .
C80 C 0.2961(3) 0.9476(2) 0.6056(3) 0.0314(8) Uani 1 1 d . . .
C85 C 0.3045(3) 0.8416(2) 0.5708(3) 0.0286(8) Uani 1 1 d . . .
C87 C -0.4168(3) 0.0563(3) 0.6914(3) 0.0443(10) Uani 1 1 d . . .
H87 H -0.4704 -0.0035 0.6667 0.053 Uiso 1 1 calc R . .
C89 C 0.0772(4) 0.0879(4) 0.6591(3) 0.0661(14) Uani 1 1 d . . .
H89 H 0.1012 0.0431 0.6071 0.079 Uiso 1 1 calc R . .
C94 C 0.4084(3) 0.2857(3) -0.0763(2) 0.0324(8) Uani 1 1 d . . .
C96 C 0.3490(4) 0.3695(3) 0.6282(3) 0.0462(11) Uani 1 1 d . . .
H96 H 0.3437 0.4344 0.6586 0.055 Uiso 1 1 calc R . .
C97 C 0.3660(4) 0.1841(3) 0.5516(3) 0.0463(11) Uani 1 1 d . . .
H97 H 0.3724 0.1193 0.5233 0.056 Uiso 1 1 calc R . .
C99 C 0.3504(4) 0.3136(3) 0.6801(3) 0.0482(11) Uani 1 1 d . . .
H99 H 0.3455 0.3423 0.7450 0.058 Uiso 1 1 calc R . .
C104 C 0.1214(4) 0.2148(4) 0.7973(4) 0.0826(19) Uani 1 1 d . . .
H104 H 0.1785 0.2625 0.8475 0.099 Uiso 1 1 calc R . .
O1 O 0.2293(9) 0.5651(13) 0.7359(11) 0.0644(18) Uani 0.50 1 d PU A .
C1 C 0.2589(5) 0.6082(4) 0.8261(4) 0.0788(11) Uani 1 1 d DU . .
N3 N 0.2471(8) 0.5919(6) 0.8924(6) 0.0751(13) Uani 0.50 1 d PDU A 2
N6 N 0.2684(8) 0.6806(7) 0.8932(6) 0.0772(13) Uani 0.50 1 d PDU A 1
C5 C 0.2808(12) 0.7186(8) 0.9963(6) 0.077(2) Uani 0.50 1 d PDU A 1
H5A H 0.2054 0.7001 1.0134 0.115 Uiso 0.50 1 calc PR A 1
H5B H 0.3041 0.7883 1.0223 0.115 Uiso 0.50 1 calc PR A 1
H5C H 0.3411 0.6927 1.0223 0.115 Uiso 0.50 1 calc PR A 1
C6 C 0.2679(11) 0.6505(8) 0.9947(6) 0.076(2) Uani 0.50 1 d PDU A 2
H6A H 0.3363 0.6369 1.0261 0.113 Uiso 0.50 1 calc PR A 2
H6B H 0.1983 0.6354 1.0204 0.113 Uiso 0.50 1 calc PR A 2
H6C H 0.2828 0.7182 1.0055 0.113 Uiso 0.50 1 calc PR A 2
O13 O 0.2669(9) 0.5724(13) 0.7410(12) 0.0668(18) Uani 0.50 1 d PU A .
C8 C 0.2508(12) 0.5308(9) 0.8732(10) 0.0802(19) Uani 0.50 1 d PDU A 1
H8A H 0.1714 0.4906 0.8530 0.120 Uiso 0.50 1 calc PR A 1
H8B H 0.2676 0.5640 0.9421 0.120 Uiso 0.50 1 calc PR A 1
H8C H 0.3084 0.4908 0.8530 0.120 Uiso 0.50 1 calc PR A 1
C30 C 0.2225(11) 0.4856(6) 0.8651(9) 0.0684(19) Uani 0.50 1 d PDU A 2
H30A H 0.1975 0.4527 0.7964 0.103 Uiso 0.50 1 calc PR A 2
H30B H 0.1597 0.4682 0.8962 0.103 Uiso 0.50 1 calc PR A 2
H30C H 0.2940 0.4667 0.8848 0.103 Uiso 0.50 1 calc PR A 2
C21 C 0.2909(13) 0.7186(6) 0.8512(11) 0.088(2) Uani 0.50 1 d PDU A 2
H21A H 0.2988 0.7293 0.7936 0.132 Uiso 0.50 1 calc PR A 2
H21B H 0.3656 0.7467 0.8962 0.132 Uiso 0.50 1 calc PR A 2
H21C H 0.2285 0.7487 0.8794 0.132 Uiso 0.50 1 calc PR A 2
C0AA C 0.2788(13) 0.7592(8) 0.8574(10) 0.086(2) Uani 0.50 1 d PDU A 1
H0AA H 0.3525 0.7642 0.8334 0.129 Uiso 0.50 1 calc PR A 1
H0AB H 0.2784 0.8198 0.9091 0.129 Uiso 0.50 1 calc PR A 1
H0AC H 0.2121 0.7445 0.8064 0.129 Uiso 0.50 1 calc PR A 1
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
O4 Zn2 N23 90.22(10) . .
O4 Zn2 N30 131.82(10) . .
O4 Zn2 N47 93.32(10) . .
O6 Zn2 O4 102.59(11) . .
O6 Zn2 N23 92.38(10) . .
O6 Zn2 N30 125.59(10) . .
O6 Zn2 N47 89.46(10) . .
N23 Zn2 N47 175.56(10) . .
N30 Zn2 N23 87.69(10) . .
N30 Zn2 N47 87.96(10) . .
C80 O4 Zn2 110.7(2) 1_545 .
C94 O6 Zn2 121.1(2) 1_556 .
C37 C15 C32 120.9(3) . .
C45 N19 C72 119.0(3) . .
C75 C22 C44 120.2(4) . .
C77 N23 Zn2 119.2(2) 1_655 .
C77 N23 C87 116.8(3) 1_655 1_655
C87 N23 Zn2 124.0(2) 1_655 .
C64 C26 C74 119.7(3) . .
C72 C28 C42 120.5(3) . .
C97 N30 Zn2 124.2(2) . .
C99 N30 Zn2 120.6(2) . .
C99 N30 C97 115.2(3) . .
C85 C32 C15 120.7(3) . .
C77 C33 C49 118.8(3) . .
C51 C35 C49 121.8(4) . .
C51 C35 C55 115.3(4) . .
C55 C35 C49 122.6(3) . .
C15 C37 C45 122.5(3) . .
C39 C37 C15 118.1(3) . .
C39 C37 C45 119.4(3) . .
C37 C39 C68 121.1(3) . .
C28 C42 C54 116.7(3) . .
C28 C42 C57 122.7(3) . .
C54 C42 C57 120.7(3) . .
C22 C44 C72 121.4(3) . .
C74 C44 C22 117.4(3) . .
C74 C44 C72 121.2(3) . .
N19 C45 C37 116.0(3) . .
N19 C45 C54 122.5(3) . .
C54 C45 C37 121.5(3) . .
C89 N47 Zn2 121.1(2) . .
C89 N47 C104 114.2(3) . .
C104 N47 Zn2 124.7(3) . .
C33 C49 C35 121.6(3) . .
C62 C49 C33 117.6(3) . .
C62 C49 C35 120.8(3) . .
C35 C51 C89 119.8(4) . .
C45 C54 C42 119.3(3) . .
C104 C55 C35 119.5(4) . .
C66 C57 C42 123.5(3) . .
C96 C57 C42 122.6(3) . .
C96 C57 C66 113.9(3) . .
C49 C62 C87 119.8(3) . .
C26 C64 C94 119.6(3) . .
C75 C64 C26 118.9(3) . .
C75 C64 C94 121.4(3) . .
C97 C66 C57 121.8(3) . .
C85 C68 C39 120.4(4) . .
N19 C72 C28 122.0(3) . .
N19 C72 C44 115.3(3) . .
C28 C72 C44 122.8(3) . .
C44 C74 C26 122.4(3) . .
C64 C75 C22 121.4(3) . .
N23 C77 C33 124.1(3) 1_455 .
O4 C80 C85 116.0(3) 1_565 .
O14 C80 O4 124.5(3) . 1_565
O14 C80 C85 119.6(3) . .
C32 C85 C68 118.8(3) . .
C32 C85 C80 122.9(3) . .
C68 C85 C80 118.3(3) . .
N23 C87 C62 122.9(3) 1_455 .
N47 C89 C51 125.2(4) . .
O6 C94 C64 115.4(3) 1_554 .
O12 C94 O6 125.0(3) . 1_554
O12 C94 C64 119.5(3) . .
C99 C96 C57 121.6(3) . .
N30 C97 C66 123.4(3) . .
N30 C99 C96 124.2(3) . .
N47 C104 C55 125.3(4) . .
O1 C1 C8 109.7(11) . .
O1 C1 C21 107.9(11) . .
N3 C1 O1 137.9(11) . .
N3 C1 N6 70.0(7) . .
N3 C1 O13 144.5(12) . .
N3 C1 C8 32.3(6) . .
N3 C1 C21 112.1(8) . .
N6 C1 O1 146.3(11) . .
N6 C1 O13 145.2(12) . .
N6 C1 C8 101.6(8) . .
N6 C1 C21 42.2(7) . .
O13 C1 O1 19.4(8) . .
O13 C1 C8 112.3(11) . .
O13 C1 C21 103.0(11) . .
C21 C1 C8 142.5(9) . .
C1 N3 C6 134.2(9) . .
C1 N3 C30 109.7(8) . .
C6 N3 C30 115.3(9) . .
C1 N6 C5 141.9(10) . .
C1 N6 C0AA 106.2(8) . .
C5 N6 C0AA 111.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn2 O4 2.009(2) .
Zn2 O6 1.999(2) .
Zn2 N23 2.180(3) .
Zn2 N30 2.121(3) .
Zn2 N47 2.195(3) .
O4 C80 1.275(4) 1_545
O6 C94 1.266(4) 1_556
O12 C94 1.232(4) .
O14 C80 1.231(4) .
C15 C32 1.386(5) .
C15 C37 1.381(4) .
N19 C45 1.331(4) .
N19 C72 1.341(4) .
C22 C44 1.397(5) .
C22 C75 1.388(5) .
N23 C77 1.334(4) 1_655
N23 C87 1.341(4) 1_655
C26 C64 1.375(5) .
C26 C74 1.390(5) .
C28 C42 1.398(4) .
C28 C72 1.374(4) .
N30 C97 1.325(4) .
N30 C99 1.325(4) .
C32 C85 1.368(5) .
C33 C49 1.393(5) .
C33 C77 1.376(5) .
C35 C49 1.473(5) .
C35 C51 1.360(5) .
C35 C55 1.374(6) .
C37 C39 1.376(5) .
C37 C45 1.495(4) .
C39 C68 1.386(5) .
C42 C54 1.408(4) .
C42 C57 1.471(4) .
C44 C72 1.490(4) .
C44 C74 1.376(5) .
C45 C54 1.387(4) .
N47 C89 1.299(5) .
N47 C104 1.314(5) .
C49 C62 1.379(5) .
C51 C89 1.379(6) .
C55 C104 1.368(6) .
C57 C66 1.379(5) .
C57 C96 1.367(5) .
C62 C87 1.384(5) .
C64 C75 1.374(5) .
C64 C94 1.513(4) .
C66 C97 1.361(5) .
C68 C85 1.382(5) .
C77 N23 1.334(4) 1_455
C80 O4 1.275(4) 1_565
C80 C85 1.512(5) .
C87 N23 1.341(4) 1_455
C94 O6 1.266(4) 1_554
C96 C99 1.357(5) .
O1 C1 1.257(16) .
C1 N3 1.143(10) .
C1 N6 1.166(9) .
C1 O13 1.222(17) .
C1 C8 1.583(9) .
C1 C21 1.543(8) .
N3 C6 1.443(8) .
N3 C30 1.476(8) .
N6 C5 1.436(7) .
N6 C0AA 1.477(8) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.004 -0.003 924 158 ' '
