#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:22:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179409 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/06/4330600.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_4330600
loop_
_publ_author_name
'James J. Henkelis'
'Sarah A. Barnett'
'Lindsay P. Harding'
'Michaele J. Hardie'
_publ_section_title
;
 Coordination Polymers Utilizing N-Oxide Functionalized Host Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10657
_journal_page_last               10674
_journal_paper_doi               10.1021/ic300940k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C84 H66 B F4 N6 O24 Zn'
_chemical_formula_weight         1695.61
_chemical_name_systematic
;
bis{2,7,12-trimethoxy-3,8,13-tris(4-N-oxide-pyridyloxy)
-10,15-dihydro-5H-tribenzo[a,d,g]cyclononatriene}
zinc(II) tetrafluoroborate N-methylpyrrolidone 
clathrate
;
_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                100.28(8)
_cell_angle_beta                 101.91(6)
_cell_angle_gamma                118.80(6)
_cell_formula_units_Z            1
_cell_length_a                   17.44(3)
_cell_length_b                   17.54(4)
_cell_length_c                   18.13(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4499(16)
_computing_cell_refinement       'CrystalClear-SM Expert (Rigaku, 2009)'
_computing_data_collection       'CrystalClear-SM Expert(Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert(Rigaku, 2009)'
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30886
_diffrn_reflns_theta_full        22.69
_diffrn_reflns_theta_max         22.69
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9825
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.626
_exptl_crystal_description       plate
_exptl_crystal_F_000             875
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         12825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0902P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                4800
_reflns_number_total             12825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300940k_si_002_06.cif
_cod_data_source_block           c:'complex2'
_cod_original_cell_volume        4499(15)
_cod_database_code               4330600
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
Zn1 Zn 0.5000 1.5000 0.5000 0.1080(3) Uani 1 2 d S
O1 O 0.2888(2) 1.0275(2) 0.2345(2) 0.1406(11) Uani 1 1 d .
N1 N 0.4978(3) 1.3542(3) 0.3778(3) 0.1222(13) Uani 1 1 d .
C1 C 0.0900(3) 0.8072(3) 0.0863(3) 0.1093(12) Uani 1 1 d .
O2 O 0.3668(3) 0.9295(2) 0.2269(3) 0.1777(16) Uani 1 1 d .
N2 N 0.3063(2) 0.4100(2) 0.3808(2) 0.1116(11) Uani 1 1 d .
C2 C 0.1477(4) 0.9001(3) 0.1353(3) 0.1142(14) Uani 1 1 d .
H2 H 0.1233 0.9383 0.1374 0.137 Uiso 1 1 calc R
O3 O 0.12296(19) 0.50850(18) 0.23396(16) 0.1187(9) Uani 1 1 d .
N3 N -0.4494(4) 0.5989(2) 0.3773(3) 0.1191(14) Uani 1 1 d .
C3 C 0.2347(4) 0.9347(3) 0.1782(3) 0.1212(15) Uani 1 1 d .
O4 O -0.0523(3) 0.4280(2) 0.2305(2) 0.1457(11) Uani 1 1 d .
C4 C 0.2746(3) 0.8869(3) 0.1799(3) 0.1251(15) Uani 1 1 d .
O5 O -0.2266(3) 0.6775(2) 0.2362(2) 0.1378(15) Uani 1 1 d .
C5 C 0.2209(3) 0.7922(3) 0.1297(3) 0.1195(14) Uani 1 1 d .
H5 H 0.2484 0.7568 0.1280 0.143 Uiso 1 1 calc R
O6 O -0.1353(2) 0.8502(3) 0.2367(3) 0.1687(14) Uani 1 1 d .
C6 C 0.1291(3) 0.7534(3) 0.0841(2) 0.0999(12) Uani 1 1 d .
O7 O 0.3359(5) 1.0766(3) 0.1341(3) 0.305(5) Uani 1 1 d .
C7 C 0.0769(3) 0.6536(3) 0.0374(3) 0.1091(12) Uani 1 1 d .
H7A H 0.1201 0.6395 0.0199 0.131 Uiso 1 1 calc R
H7B H 0.0279 0.6404 -0.0109 0.131 Uiso 1 1 calc R
O8 O 0.54974(17) 1.43772(17) 0.43053(16) 0.1077(8) Uani 1 1 d .
C8 C 0.0312(4) 0.5895(2) 0.0851(2) 0.0926(12) Uani 1 1 d .
O9 O 0.0758(3) 0.3745(2) 0.14296(19) 0.1432(12) Uani 1 1 d .
C9 C 0.0896(3) 0.5728(2) 0.1302(2) 0.0951(11) Uani 1 1 d .
H9 H 0.1511 0.5979 0.1289 0.114 Uiso 1 1 calc R
O10 O 0.36187(16) 0.39666(15) 0.43308(16) 0.1052(8) Uani 1 1 d .
C10 C 0.0609(4) 0.5200(3) 0.1777(3) 0.1112(13) Uani 1 1 d .
O11 O -0.3509(3) 0.6682(4) 0.1481(3) 0.230(3) Uani 1 1 d .
C11 C -0.0294(5) 0.4791(3) 0.1762(3) 0.1188(14) Uani 1 1 d .
O12 O -0.49711(19) 0.58154(17) 0.4275(2) 0.1149(9) Uani 1 1 d .
C12 C -0.0871(3) 0.4964(3) 0.1301(3) 0.1022(12) Uani 1 1 d .
H12 H -0.1496 0.4695 0.1288 0.123 Uiso 1 1 calc R
C13 C -0.0553(4) 0.5525(3) 0.0853(3) 0.1005(12) Uani 1 1 d .
C14 C -0.1238(3) 0.5713(2) 0.0378(2) 0.1035(12) Uani 1 1 d .
H14A H -0.1072 0.5850 -0.0094 0.124 Uiso 1 1 calc R
H14B H -0.1870 0.5151 0.0183 0.124 Uiso 1 1 calc R
C15 C -0.1252(3) 0.6483(3) 0.0842(3) 0.0936(11) Uani 1 1 d .
C16 C -0.1770(3) 0.6293(3) 0.1342(3) 0.1140(15) Uani 1 1 d .
H16 H -0.2115 0.5687 0.1364 0.137 Uiso 1 1 calc R
C17 C -0.1777(3) 0.6968(4) 0.1789(3) 0.1194(16) Uani 1 1 d .
C18 C -0.1247(4) 0.7883(3) 0.1802(4) 0.1411(19) Uani 1 1 d .
C19 C -0.0691(4) 0.8083(4) 0.1361(4) 0.1340(18) Uani 1 1 d .
H19 H -0.0279 0.8702 0.1400 0.161 Uiso 1 1 calc R
C20 C -0.0729(3) 0.7381(3) 0.0858(3) 0.1053(13) Uani 1 1 d .
C21 C -0.0097(3) 0.7689(3) 0.0378(3) 0.1098(13) Uani 1 1 d .
H21A H -0.0135 0.8167 0.0184 0.132 Uiso 1 1 calc R
H21B H -0.0307 0.7161 -0.0091 0.132 Uiso 1 1 calc R
C22 C 0.3396(4) 1.0896(4) 0.1991(5) 0.170(3) Uani 1 1 d .
C23 C 0.3937(3) 1.1873(3) 0.2721(4) 0.1178(15) Uani 1 1 d .
C24 C 0.3869(3) 1.1938(3) 0.3446(4) 0.1287(16) Uani 1 1 d .
H24 H 0.3477 1.1413 0.3574 0.154 Uiso 1 1 calc R
C25 C 0.4433(4) 1.2865(4) 0.4038(4) 0.1437(18) Uani 1 1 d .
H25 H 0.4416 1.2981 0.4564 0.172 Uiso 1 1 calc R
C26 C 0.5004(4) 1.3456(4) 0.3052(4) 0.1418(19) Uani 1 1 d .
H26 H 0.5364 1.3976 0.2905 0.170 Uiso 1 1 calc R
C27 C 0.4497(4) 1.2597(4) 0.2523(3) 0.163(2) Uani 1 1 d .
H27 H 0.4536 1.2503 0.2003 0.196 Uiso 1 1 calc R
C28 C 0.4076(4) 0.8752(4) 0.2248(5) 0.261(4) Uani 1 1 d .
H28A H 0.3844 0.8330 0.2551 0.392 Uiso 1 1 calc R
H28B H 0.4754 0.9158 0.2485 0.392 Uiso 1 1 calc R
H28C H 0.3907 0.8397 0.1695 0.392 Uiso 1 1 calc R
C29 C 0.1247(3) 0.4303(3) 0.2067(3) 0.1078(13) Uani 1 1 d .
C30 C 0.1902(3) 0.4264(3) 0.2728(3) 0.0985(12) Uani 1 1 d .
C31 C 0.2378(3) 0.4920(3) 0.3439(2) 0.0981(11) Uani 1 1 d .
H31 H 0.2304 0.5425 0.3564 0.118 Uiso 1 1 calc R
C32 C 0.2986(3) 0.4827(3) 0.3987(3) 0.1152(14) Uani 1 1 d .
H32 H 0.3351 0.5287 0.4495 0.138 Uiso 1 1 calc R
C33 C 0.2553(3) 0.3456(3) 0.3103(3) 0.1209(14) Uani 1 1 d .
H33 H 0.2614 0.2943 0.2981 0.145 Uiso 1 1 calc R
C34 C 0.1952(3) 0.3512(3) 0.2558(2) 0.1120(13) Uani 1 1 d .
H34 H 0.1569 0.3032 0.2062 0.134 Uiso 1 1 calc R
C35 C -0.1556(5) 0.3767(5) 0.2173(5) 0.237(4) Uani 1 1 d .
H35A H -0.1705 0.4185 0.2449 0.356 Uiso 1 1 calc R
H35B H -0.1727 0.3251 0.2383 0.356 Uiso 1 1 calc R
H35C H -0.1906 0.3532 0.1601 0.356 Uiso 1 1 calc R
C36 C -0.3104(7) 0.6620(4) 0.2089(5) 0.170(3) Uani 1 1 d .
C37 C -0.3608(4) 0.6395(3) 0.2697(4) 0.136(2) Uani 1 1 d .
C38 C -0.3152(4) 0.6391(3) 0.3424(4) 0.1281(17) Uani 1 1 d .
H38 H -0.2542 0.6507 0.3532 0.154 Uiso 1 1 calc R
C39 C -0.3581(4) 0.6218(3) 0.3991(4) 0.1308(19) Uani 1 1 d .
H39 H -0.3265 0.6255 0.4503 0.157 Uiso 1 1 calc R
C40 C -0.4924(4) 0.5997(4) 0.3106(4) 0.157(2) Uani 1 1 d .
H40 H -0.5545 0.5849 0.2998 0.188 Uiso 1 1 calc R
C41 C -0.4493(5) 0.6218(4) 0.2546(4) 0.164(2) Uani 1 1 d .
H41 H -0.4804 0.6247 0.2065 0.197 Uiso 1 1 calc R
C42 C -0.0810(5) 0.9441(4) 0.2414(5) 0.236(4) Uani 1 1 d .
H42A H -0.0965 0.9496 0.1883 0.354 Uiso 1 1 calc R
H42B H -0.0148 0.9663 0.2616 0.354 Uiso 1 1 calc R
H42C H -0.0944 0.9811 0.2775 0.354 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O10 Zn1 O10 179.999(2) 2_676 1_565
O10 Zn1 O8 91.89(19) 2_676 2_686
O10 Zn1 O8 88.11(19) 1_565 2_686
O10 Zn1 O8 88.11(19) 2_676 .
O10 Zn1 O8 91.89(19) 1_565 .
O8 Zn1 O8 179.999(3) 2_686 .
O10 Zn1 O12 92.24(17) 2_676 2_576
O10 Zn1 O12 87.76(17) 1_565 2_576
O8 Zn1 O12 91.56(18) 2_686 2_576
O8 Zn1 O12 88.44(18) . 2_576
O10 Zn1 O12 87.76(17) 2_676 1_665
O10 Zn1 O12 92.24(17) 1_565 1_665
O8 Zn1 O12 88.44(18) 2_686 1_665
O8 Zn1 O12 91.56(18) . 1_665
O12 Zn1 O12 180.00(18) 2_576 1_665
C22 O1 C3 110.0(5) . .
C26 N1 O8 117.4(5) . .
C26 N1 C25 126.5(5) . .
O8 N1 C25 116.0(5) . .
C6 C1 C2 117.7(5) . .
C6 C1 C21 122.1(4) . .
C2 C1 C21 120.2(4) . .
C4 O2 C28 117.5(4) . .
C33 N2 C32 119.8(4) . .
C33 N2 O10 117.3(4) . .
C32 N2 O10 122.8(4) . .
C3 C2 C1 121.1(4) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C29 O3 C10 115.4(3) . .
C40 N3 O12 114.6(6) . .
C40 N3 C39 123.5(5) . .
O12 N3 C39 121.6(5) . .
C2 C3 C4 123.9(5) . .
C2 C3 O1 119.5(4) . .
C4 C3 O1 116.2(5) . .
C11 O4 C35 111.8(4) . .
C3 C4 O2 119.8(5) . .
C3 C4 C5 118.3(5) . .
O2 C4 C5 121.9(4) . .
C36 O5 C17 112.1(5) . .
C6 C5 C4 119.4(4) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C42 O6 C18 113.7(5) . .
C5 C6 C1 119.6(4) . .
C5 C6 C7 116.0(4) . .
C1 C6 C7 124.4(4) . .
C6 C7 C8 113.4(4) . .
C6 C7 H7A 108.9 . .
C8 C7 H7A 108.9 . .
C6 C7 H7B 108.9 . .
C8 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
N1 O8 Zn1 124.6(3) . .
C13 C8 C9 119.9(4) . .
C13 C8 C7 127.0(4) . .
C9 C8 C7 113.1(5) . .
C8 C9 C10 120.4(4) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
N2 O10 Zn1 122.7(2) . 1_545
C9 C10 C11 120.0(4) . .
C9 C10 O3 122.9(5) . .
C11 C10 O3 117.0(5) . .
C12 C11 C10 118.6(5) . .
C12 C11 O4 125.0(5) . .
C10 C11 O4 116.1(5) . .
N3 O12 Zn1 125.6(3) . 1_445
C11 C12 C13 120.1(4) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C8 C13 C12 121.0(4) . .
C8 C13 C14 122.4(4) . .
C12 C13 C14 116.6(4) . .
C15 C14 C13 113.4(3) . .
C15 C14 H14A 108.9 . .
C13 C14 H14A 108.9 . .
C15 C14 H14B 108.9 . .
C13 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
C20 C15 C16 118.4(4) . .
C20 C15 C14 124.6(5) . .
C16 C15 C14 116.7(4) . .
C17 C16 C15 118.7(5) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C16 C17 C18 122.8(5) . .
C16 C17 O5 118.2(5) . .
C18 C17 O5 118.7(6) . .
C19 C18 C17 118.7(5) . .
C19 C18 O6 129.3(5) . .
C17 C18 O6 111.8(6) . .
C18 C19 C20 118.7(5) . .
C18 C19 H19 120.7 . .
C20 C19 H19 120.7 . .
C19 C20 C15 122.3(5) . .
C19 C20 C21 113.7(4) . .
C15 C20 C21 123.9(4) . .
C20 C21 C1 111.7(4) . .
C20 C21 H21A 109.3 . .
C1 C21 H21A 109.3 . .
C20 C21 H21B 109.3 . .
C1 C21 H21B 109.3 . .
H21A C21 H21B 107.9 . .
O7 C22 O1 128.6(6) . .
O7 C22 C23 129.5(7) . .
O1 C22 C23 101.3(7) . .
C24 C23 C27 123.5(5) . .
C24 C23 C22 123.7(6) . .
C27 C23 C22 112.7(6) . .
C23 C24 C25 116.4(5) . .
C23 C24 H24 121.8 . .
C25 C24 H24 121.8 . .
N1 C25 C24 115.3(5) . .
N1 C25 H25 122.4 . .
C24 C25 H25 122.4 . .
N1 C26 C27 117.2(6) . .
N1 C26 H26 121.4 . .
C27 C26 H26 121.4 . .
C23 C27 C26 120.9(6) . .
C23 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
O2 C28 H28A 109.5 . .
O2 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O2 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O9 C29 O3 122.7(4) . .
O9 C29 C30 128.0(4) . .
O3 C29 C30 109.1(4) . .
C31 C30 C34 122.5(4) . .
C31 C30 C29 122.0(4) . .
C34 C30 C29 115.5(4) . .
C30 C31 C32 116.6(4) . .
C30 C31 H31 121.7 . .
C32 C31 H31 121.7 . .
N2 C32 C31 120.9(4) . .
N2 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
N2 C33 C34 121.5(4) . .
N2 C33 H33 119.3 . .
C34 C33 H33 119.3 . .
C33 C34 C30 118.5(4) . .
C33 C34 H34 120.7 . .
C30 C34 H34 120.7 . .
O4 C35 H35A 109.5 . .
O4 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O4 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O11 C36 O5 132.0(6) . .
O11 C36 C37 117.1(8) . .
O5 C36 C37 110.7(7) . .
C41 C37 C38 119.2(6) . .
C41 C37 C36 121.2(7) . .
C38 C37 C36 119.6(6) . .
C39 C38 C37 120.6(6) . .
C39 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
C38 C39 N3 116.6(5) . .
C38 C39 H39 121.7 . .
N3 C39 H39 121.7 . .
N3 C40 C41 121.0(6) . .
N3 C40 H40 119.5 . .
C41 C40 H40 119.5 . .
C37 C41 C40 118.8(6) . .
C37 C41 H41 120.6 . .
C40 C41 H41 120.6 . .
O6 C42 H42A 109.5 . .
O6 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
O6 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O10 2.089(4) 2_676
Zn1 O10 2.089(4) 1_565
Zn1 O8 2.099(4) 2_686
Zn1 O8 2.099(4) .
Zn1 O12 2.099(4) 2_576
Zn1 O12 2.099(4) 1_665
O1 C22 1.392(8) .
O1 C3 1.453(6) .
N1 C26 1.311(6) .
N1 O8 1.320(5) .
N1 C25 1.353(6) .
C1 C6 1.406(6) .
C1 C2 1.411(6) .
C1 C21 1.510(6) .
O2 C4 1.386(6) .
O2 C28 1.436(6) .
N2 C33 1.322(5) .
N2 C32 1.338(5) .
N2 O10 1.345(4) .
C2 C3 1.315(6) .
C2 H2 0.9500 .
O3 C29 1.390(5) .
O3 C10 1.443(5) .
N3 C40 1.291(6) .
N3 O12 1.334(5) .
N3 C39 1.385(6) .
C3 C4 1.324(6) .
O4 C11 1.436(5) .
O4 C35 1.516(7) .
C4 C5 1.440(7) .
O5 C36 1.314(9) .
O5 C17 1.462(5) .
C5 C6 1.383(6) .
C5 H5 0.9500 .
O6 C42 1.425(7) .
O6 C18 1.461(7) .
C6 C7 1.492(6) .
O7 C22 1.142(9) .
C7 C8 1.554(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C13 1.325(6) .
C8 C9 1.349(5) .
O9 C29 1.186(5) .
C9 C10 1.366(6) .
C9 H9 0.9500 .
O10 Zn1 2.089(4) 1_545
C10 C11 1.371(6) .
O11 C36 1.232(9) .
C11 C12 1.357(6) .
O12 Zn1 2.099(4) 1_445
C12 C13 1.372(6) .
C12 H12 0.9500 .
C13 C14 1.527(6) .
C14 C15 1.471(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.379(6) .
C15 C16 1.381(6) .
C16 C17 1.317(6) .
C16 H16 0.9500 .
C17 C18 1.406(7) .
C18 C19 1.339(7) .
C19 C20 1.359(6) .
C19 H19 0.9500 .
C20 C21 1.501(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.642(9) .
C23 C24 1.334(6) .
C23 C27 1.345(7) .
C24 C25 1.471(7) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.350(7) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.512(6) .
C30 C31 1.336(5) .
C30 C34 1.349(6) .
C31 C32 1.387(5) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.338(5) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.537(8) .
C37 C41 1.374(7) .
C37 C38 1.396(7) .
C38 C39 1.383(6) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.388(7) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
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_4
C6 C1 C2 C3 -0.9(7) . .
C21 C1 C2 C3 179.8(4) . .
C1 C2 C3 C4 -0.6(8) . .
C1 C2 C3 O1 -173.2(4) . .
C22 O1 C3 C2 -94.6(6) . .
C22 O1 C3 C4 92.3(5) . .
C2 C3 C4 O2 179.9(5) . .
O1 C3 C4 O2 -7.3(7) . .
C2 C3 C4 C5 2.3(8) . .
O1 C3 C4 C5 175.1(4) . .
C28 O2 C4 C3 -178.3(6) . .
C28 O2 C4 C5 -0.7(8) . .
C3 C4 C5 C6 -2.5(7) . .
O2 C4 C5 C6 180.0(4) . .
C4 C5 C6 C1 1.0(7) . .
C4 C5 C6 C7 -176.6(4) . .
C2 C1 C6 C5 0.6(6) . .
C21 C1 C6 C5 179.9(4) . .
C2 C1 C6 C7 178.0(4) . .
C21 C1 C6 C7 -2.7(7) . .
C5 C6 C7 C8 87.2(5) . .
C1 C6 C7 C8 -90.3(5) . .
C26 N1 O8 Zn1 126.2(4) . .
C25 N1 O8 Zn1 -50.6(5) . .
O10 Zn1 O8 N1 169.2(3) 2_676 .
O10 Zn1 O8 N1 -10.8(3) 1_565 .
O8 Zn1 O8 N1 91(100) 2_686 .
O12 Zn1 O8 N1 76.9(4) 2_576 .
O12 Zn1 O8 N1 -103.1(4) 1_665 .
C6 C7 C8 C13 94.6(5) . .
C6 C7 C8 C9 -85.0(4) . .
C13 C8 C9 C10 -1.7(6) . .
C7 C8 C9 C10 177.9(3) . .
C33 N2 O10 Zn1 134.8(3) . 1_545
C32 N2 O10 Zn1 -48.0(5) . 1_545
C8 C9 C10 C11 3.9(6) . .
C8 C9 C10 O3 -172.6(3) . .
C29 O3 C10 C9 -95.7(5) . .
C29 O3 C10 C11 87.7(5) . .
C9 C10 C11 C12 -3.5(6) . .
O3 C10 C11 C12 173.2(4) . .
C9 C10 C11 O4 -177.5(4) . .
O3 C10 C11 O4 -0.8(6) . .
C35 O4 C11 C12 13.1(6) . .
C35 O4 C11 C10 -173.3(5) . .
C40 N3 O12 Zn1 140.8(4) . 1_445
C39 N3 O12 Zn1 -44.5(5) . 1_445
C10 C11 C12 C13 1.0(6) . .
O4 C11 C12 C13 174.5(4) . .
C9 C8 C13 C12 -0.8(6) . .
C7 C8 C13 C12 179.6(4) . .
C9 C8 C13 C14 177.9(3) . .
C7 C8 C13 C14 -1.7(6) . .
C11 C12 C13 C8 1.1(6) . .
C11 C12 C13 C14 -177.6(4) . .
C8 C13 C14 C15 -93.1(5) . .
C12 C13 C14 C15 85.6(5) . .
C13 C14 C15 C20 93.7(5) . .
C13 C14 C15 C16 -80.8(5) . .
C20 C15 C16 C17 2.9(6) . .
C14 C15 C16 C17 177.7(4) . .
C15 C16 C17 C18 -2.7(7) . .
C15 C16 C17 O5 -175.2(4) . .
C36 O5 C17 C16 -98.4(5) . .
C36 O5 C17 C18 88.8(6) . .
C16 C17 C18 C19 -2.0(8) . .
O5 C17 C18 C19 170.4(5) . .
C16 C17 C18 O6 -178.0(4) . .
O5 C17 C18 O6 -5.6(6) . .
C42 O6 C18 C19 3.2(8) . .
C42 O6 C18 C17 178.6(5) . .
C17 C18 C19 C20 6.5(8) . .
O6 C18 C19 C20 -178.4(5) . .
C18 C19 C20 C15 -6.4(7) . .
C18 C19 C20 C21 178.2(4) . .
C16 C15 C20 C19 1.7(6) . .
C14 C15 C20 C19 -172.8(4) . .
C16 C15 C20 C21 176.6(4) . .
C14 C15 C20 C21 2.2(6) . .
C19 C20 C21 C1 78.3(5) . .
C15 C20 C21 C1 -97.1(5) . .
C6 C1 C21 C20 96.0(5) . .
C2 C1 C21 C20 -84.6(5) . .
C3 O1 C22 O7 7.7(11) . .
C3 O1 C22 C23 179.9(4) . .
O7 C22 C23 C24 174.7(9) . .
O1 C22 C23 C24 2.6(6) . .
O7 C22 C23 C27 -8.7(11) . .
O1 C22 C23 C27 179.2(4) . .
C27 C23 C24 C25 1.3(8) . .
C22 C23 C24 C25 177.5(4) . .
C26 N1 C25 C24 4.4(7) . .
O8 N1 C25 C24 -179.2(3) . .
C23 C24 C25 N1 -1.8(7) . .
O8 N1 C26 C27 177.7(4) . .
C25 N1 C26 C27 -5.9(8) . .
C24 C23 C27 C26 -2.8(9) . .
C22 C23 C27 C26 -179.4(5) . .
N1 C26 C27 C23 4.8(9) . .
C10 O3 C29 O9 -3.2(7) . .
C10 O3 C29 C30 -178.2(4) . .
O9 C29 C30 C31 -176.1(5) . .
O3 C29 C30 C31 -1.5(6) . .
O9 C29 C30 C34 2.2(7) . .
O3 C29 C30 C34 176.9(4) . .
C34 C30 C31 C32 4.4(7) . .
C29 C30 C31 C32 -177.4(4) . .
C33 N2 C32 C31 -0.3(7) . .
O10 N2 C32 C31 -177.5(3) . .
C30 C31 C32 N2 -1.7(6) . .
C32 N2 C33 C34 -0.2(7) . .
O10 N2 C33 C34 177.1(4) . .
N2 C33 C34 C30 2.8(7) . .
C31 C30 C34 C33 -5.0(7) . .
C29 C30 C34 C33 176.7(4) . .
C17 O5 C36 O11 -6.7(10) . .
C17 O5 C36 C37 178.6(4) . .
O11 C36 C37 C41 3.7(9) . .
O5 C36 C37 C41 179.3(5) . .
O11 C36 C37 C38 -174.8(6) . .
O5 C36 C37 C38 0.7(7) . .
C41 C37 C38 C39 -0.6(7) . .
C36 C37 C38 C39 178.0(5) . .
C37 C38 C39 N3 4.5(7) . .
C40 N3 C39 C38 -5.3(7) . .
O12 N3 C39 C38 -179.5(4) . .
O12 N3 C40 C41 176.3(5) . .
C39 N3 C40 C41 1.8(8) . .
C38 C37 C41 C40 -3.1(8) . .
C36 C37 C41 C40 178.4(5) . .
N3 C40 C41 C37 2.5(9) . .
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 -0.020 -0.009 -0.008 3054 1340 ' '
