#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:27:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179481 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/78/4337880.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_4337880
loop_
_publ_author_name
'Zhang, Daopeng'
'Si, Weijiang'
'Wang, Ping'
'Chen, Xia'
'Jiang, Jianzhuang'
_publ_section_title
;
 1D to 3D Heterobimetallic Complexes Tuned by Cyanide Precursors:
 Synthesis, Crystal Structures, and Magnetic Properties.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3494
_journal_paper_doi               10.1021/ic4029386
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C35 H34 Fe N10 Ni O2, Cl O4'
_chemical_formula_sum            'C35 H34 Cl Fe N10 Ni O6'
_chemical_formula_weight         840.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.431(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.217(3)
_cell_length_b                   17.405(5)
_cell_length_c                   20.125(5)
_cell_measurement_reflns_used    1568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.908
_cell_measurement_theta_min      2.124
_cell_volume                     3875.9(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12481
_diffrn_reflns_theta_full        24.88
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.8503
_exptl_absorpt_correction_T_min  0.8197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0780
_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)+(0.1566P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2469
_reflns_number_gt                2244
_reflns_number_total             4060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4029386_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4337877--4337881.cif.'
_cod_original_cell_volume        3876.3(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4337880
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Fe1 Fe 0.40007(13) 0.20036(9) -0.08740(6) 0.0545(6) Uani 1 1 d .
Ni1 Ni 0.37974(12) 0.24926(8) 0.16188(6) 0.0571(6) Uani 1 1 d .
Cl1 Cl 0.0280(5) 0.4425(4) 0.2304(4) 0.1375(19) Uani 1 1 d .
O1 O 0.6926(10) 0.0665(6) -0.0759(5) 0.124(4) Uani 1 1 d .
O2 O 0.4186(8) 0.4303(6) -0.0884(5) 0.107(3) Uani 1 1 d .
O3 O -0.022(3) 0.4949(15) 0.2600(12) 0.346(16) Uani 1 1 d .
O4 O 0.061(3) 0.3688(18) 0.2415(12) 0.338(17) Uani 1 1 d .
O5 O -0.007(3) 0.4486(15) 0.1598(17) 0.343(16) Uani 1 1 d .
O6 O 0.151(4) 0.459(2) 0.2375(17) 0.366(16) Uani 1 1 d .
N1 N 0.3747(8) 0.2058(5) 0.0638(4) 0.057(2) Uani 1 1 d .
N2 N 0.5621(9) 0.1699(7) -0.0698(4) 0.070(3) Uani 1 1 d .
N3 N 0.4674(10) 0.3008(6) -0.0803(4) 0.068(3) Uani 1 1 d .
N4 N 0.2466(8) 0.2602(5) -0.1062(4) 0.054(2) Uani 1 1 d .
N5 N 0.3731(12) 0.0869(6) -0.0904(4) 0.073(3) Uani 1 1 d .
N6 N 0.5392(11) 0.2081(9) 0.1940(5) 0.081(3) Uani 1 1 d .
N7 N 0.4820(11) 0.3384(6) 0.1339(4) 0.075(3) Uani 1 1 d .
N8 N 0.2116(9) 0.2957(6) 0.1350(5) 0.080(3) Uani 1 1 d .
H8 H 0.1959 0.3214 0.1720 0.096 Uiso 1 1 calc R
N9 N 0.3383(16) 0.1434(7) 0.1979(5) 0.092(4) Uani 1 1 d .
N10 N 0.3841(9) 0.2956(5) 0.2578(5) 0.072(3) Uani 1 1 d .
C1 C 0.3822(8) 0.2008(5) 0.0089(5) 0.046(2) Uani 1 1 d .
C2 C 0.3897(10) 0.1984(6) -0.1854(6) 0.063(3) Uani 1 1 d .
C3 C 0.6444(14) 0.2315(10) -0.0567(6) 0.088(4) Uani 1 1 d .
C4 C 0.5932(12) 0.3046(9) -0.0629(6) 0.075(3) Uani 1 1 d .
C5 C 0.6647(15) 0.3717(10) -0.0490(7) 0.111(5) Uani 1 1 d .
H3 H 0.6302 0.4204 -0.0503 0.133 Uiso 1 1 calc R
C6 C 0.7863(19) 0.3611(15) -0.0337(11) 0.157(9) Uani 1 1 d .
H4 H 0.8355 0.4044 -0.0294 0.188 Uiso 1 1 calc R
C7 C 0.8368(17) 0.2952(16) -0.0248(9) 0.135(7) Uani 1 1 d .
H5 H 0.9195 0.2935 -0.0091 0.162 Uiso 1 1 calc R
C8 C 0.7744(14) 0.2246(13) -0.0375(7) 0.116(6) Uani 1 1 d .
H6 H 0.8137 0.1774 -0.0339 0.139 Uiso 1 1 calc R
C9 C 0.5880(16) 0.0961(10) -0.0772(5) 0.085(4) Uani 1 1 d .
C10 C 0.4805(14) 0.0479(8) -0.0837(5) 0.069(3) Uani 1 1 d .
C11 C 0.4855(19) -0.0309(10) -0.0812(6) 0.095(5) Uani 1 1 d .
H9 H 0.5588 -0.0568 -0.0775 0.113 Uiso 1 1 calc R
C12 C 0.377(2) -0.0703(9) -0.0846(6) 0.104(5) Uani 1 1 d .
H10 H 0.3782 -0.1237 -0.0830 0.124 Uiso 1 1 calc R
C13 C 0.2726(17) -0.0341(10) -0.0899(6) 0.100(5) Uani 1 1 d .
H11 H 0.2019 -0.0625 -0.0917 0.120 Uiso 1 1 calc R
C14 C 0.2662(14) 0.0469(9) -0.0929(6) 0.087(4) Uani 1 1 d .
H12 H 0.1926 0.0724 -0.0964 0.105 Uiso 1 1 calc R
C15 C 0.3912(12) 0.3627(8) -0.0904(5) 0.069(3) Uani 1 1 d .
C16 C 0.2625(11) 0.3350(7) -0.1055(5) 0.061(3) Uani 1 1 d .
C17 C 0.1674(14) 0.3859(7) -0.1188(6) 0.078(3) Uani 1 1 d .
H15 H 0.1808 0.4387 -0.1183 0.094 Uiso 1 1 calc R
C18 C 0.0536(13) 0.3570(10) -0.1326(6) 0.092(4) Uani 1 1 d .
H16 H -0.0122 0.3901 -0.1411 0.111 Uiso 1 1 calc R
C19 C 0.0361(13) 0.2812(10) -0.1339(7) 0.097(4) Uani 1 1 d .
H17 H -0.0417 0.2611 -0.1432 0.117 Uiso 1 1 calc R
C20 C 0.1333(13) 0.2338(7) -0.1213(6) 0.071(3) Uani 1 1 d .
H18 H 0.1208 0.1809 -0.1234 0.085 Uiso 1 1 calc R
C21 C 0.549(3) 0.1432(13) 0.2244(8) 0.130(8) Uani 1 1 d .
C22 C 0.662(3) 0.1159(12) 0.2554(9) 0.145(8) Uani 1 1 d .
H22 H 0.6743 0.0704 0.2798 0.174 Uiso 1 1 calc R
C23 C 0.753(2) 0.1656(19) 0.2448(13) 0.171(10) Uani 1 1 d .
H23 H 0.8313 0.1483 0.2592 0.206 Uiso 1 1 calc R
C24 C 0.7437(19) 0.2349(14) 0.2167(11) 0.152(8) Uani 1 1 d .
H24 H 0.8087 0.2680 0.2161 0.183 Uiso 1 1 calc R
C25 C 0.6299(15) 0.2514(13) 0.1896(8) 0.099(5) Uani 1 1 d .
C26 C 0.6007(16) 0.3266(11) 0.1510(7) 0.102(5) Uani 1 1 d .
C27 C 0.6920(14) 0.3798(11) 0.1312(8) 0.146(7) Uani 1 1 d .
H27A H 0.7573 0.3507 0.1183 0.219 Uiso 1 1 calc R
H27B H 0.7225 0.4125 0.1685 0.219 Uiso 1 1 calc R
H27C H 0.6552 0.4106 0.0938 0.219 Uiso 1 1 calc R
C28 C 0.4281(15) 0.3999(8) 0.0950(7) 0.103(4) Uani 1 1 d .
H28A H 0.4332 0.3899 0.0481 0.123 Uiso 1 1 calc R
H28B H 0.4741 0.4461 0.1082 0.123 Uiso 1 1 calc R
C29 C 0.2985(16) 0.4143(8) 0.1008(8) 0.109(5) Uani 1 1 d .
H29A H 0.2718 0.4583 0.0726 0.131 Uiso 1 1 calc R
H29B H 0.2963 0.4294 0.1469 0.131 Uiso 1 1 calc R
C30 C 0.2065(14) 0.3519(8) 0.0831(7) 0.098(4) Uani 1 1 d .
H30A H 0.1265 0.3746 0.0750 0.117 Uiso 1 1 calc R
H30B H 0.2200 0.3271 0.0419 0.117 Uiso 1 1 calc R
C31 C 0.1200(13) 0.2361(10) 0.1220(9) 0.119(5) Uani 1 1 d .
H31A H 0.1291 0.2095 0.0808 0.142 Uiso 1 1 calc R
H31B H 0.0408 0.2600 0.1151 0.142 Uiso 1 1 calc R
C32 C 0.1268(18) 0.1759(13) 0.1806(8) 0.143(8) Uani 1 1 d .
H32A H 0.1356 0.2047 0.2224 0.172 Uiso 1 1 calc R
H32B H 0.0488 0.1506 0.1755 0.172 Uiso 1 1 calc R
C33 C 0.221(2) 0.1138(11) 0.1901(9) 0.137(7) Uani 1 1 d .
H33A H 0.2124 0.0837 0.2295 0.164 Uiso 1 1 calc R
H33B H 0.2085 0.0799 0.1514 0.164 Uiso 1 1 calc R
C34 C 0.433(3) 0.1021(12) 0.2245(8) 0.131(8) Uani 1 1 d .
C35 C 0.424(2) 0.0233(9) 0.2474(7) 0.152(8) Uani 1 1 d .
H35A H 0.4215 0.0231 0.2948 0.228 Uiso 1 1 calc R
H35B H 0.4934 -0.0052 0.2388 0.228 Uiso 1 1 calc R
H35C H 0.3520 0.0001 0.2235 0.228 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
N2 Fe1 N3 83.4(5) .
N2 Fe1 C2 94.6(4) .
N3 Fe1 C2 92.8(4) .
N2 Fe1 C1 93.8(4) .
N3 Fe1 C1 91.4(4) .
C2 Fe1 C1 170.9(4) .
N2 Fe1 N4 164.9(5) .
N3 Fe1 N4 81.6(4) .
C2 Fe1 N4 84.9(4) .
C1 Fe1 N4 87.7(3) .
N2 Fe1 N5 82.1(5) .
N3 Fe1 N5 165.5(5) .
C2 Fe1 N5 88.2(4) .
C1 Fe1 N5 89.7(3) .
N4 Fe1 N5 112.9(5) .
N6 Ni1 N8 175.8(4) .
N6 Ni1 N9 78.5(7) .
N8 Ni1 N9 101.3(6) .
N6 Ni1 N7 81.1(6) .
N8 Ni1 N7 99.2(5) .
N9 Ni1 N7 159.5(6) .
N6 Ni1 N10 87.4(4) .
N8 Ni1 N10 88.4(4) .
N9 Ni1 N10 89.6(3) .
N7 Ni1 N10 91.8(3) .
N6 Ni1 N1 93.5(3) .
N8 Ni1 N1 90.7(3) .
N9 Ni1 N1 92.1(3) .
N7 Ni1 N1 86.8(3) .
N10 Ni1 N1 178.3(3) .
O3 Cl1 O4 137.6(16) .
O3 Cl1 O6 108(2) .
O4 Cl1 O6 86.6(15) .
O3 Cl1 O5 110.5(15) .
O4 Cl1 O5 105.2(15) .
O6 Cl1 O5 101.1(18) .
C1 N1 Ni1 162.5(8) .
C9 N2 C3 127.3(13) .
C9 N2 Fe1 118.4(11) .
C3 N2 Fe1 113.9(9) .
C15 N3 C4 125.4(11) .
C15 N3 Fe1 118.8(9) .
C4 N3 Fe1 115.8(9) .
C16 N4 C20 117.8(10) .
C16 N4 Fe1 113.8(8) .
C20 N4 Fe1 128.4(8) .
C10 N5 C14 119.9(11) .
C10 N5 Fe1 111.1(10) .
C14 N5 Fe1 128.8(10) .
C21 N6 C25 123.2(19) .
C21 N6 Ni1 119.1(17) .
C25 N6 Ni1 117.4(12) .
C26 N7 C28 125.5(13) .
C26 N7 Ni1 112.9(10) .
C28 N7 Ni1 121.2(10) .
C30 N8 C31 114.6(12) .
C30 N8 Ni1 113.0(8) .
C31 N8 Ni1 111.1(9) .
C30 N8 H8 105.8 .
C31 N8 H8 105.8 .
Ni1 N8 H8 105.8 .
C34 N9 C33 122(2) .
C34 N9 Ni1 114.6(14) .
C33 N9 Ni1 123.5(14) .
C2 N10 Ni1 162.4(9) 4_566
N1 C1 Fe1 175.5(9) .
N10 C2 Fe1 173.8(10) 4_565
C4 C3 N2 115.5(13) .
C4 C3 C8 118.7(15) .
N2 C3 C8 125.8(16) .
C3 C4 N3 111.3(13) .
C3 C4 C5 121.5(13) .
N3 C4 C5 127.1(14) .
C6 C5 C4 116.6(17) .
C6 C5 H3 121.7 .
C4 C5 H3 121.7 .
C7 C6 C5 124(2) .
C7 C6 H4 118.1 .
C5 C6 H4 118.1 .
C6 C7 C8 124(2) .
C6 C7 H5 118.1 .
C8 C7 H5 118.1 .
C7 C8 C3 115.0(16) .
C7 C8 H6 122.5 .
C3 C8 H6 122.5 .
O1 C9 N2 127.1(16) .
O1 C9 C10 121.0(15) .
N2 C9 C10 111.9(13) .
N5 C10 C11 121.9(15) .
N5 C10 C9 115.2(13) .
C11 C10 C9 122.9(16) .
C10 C11 C12 117.5(15) .
C10 C11 H9 121.3 .
C12 C11 H9 121.3 .
C13 C12 C11 121.8(15) .
C13 C12 H10 119.1 .
C11 C12 H10 119.1 .
C12 C13 C14 121.2(16) .
C12 C13 H11 119.4 .
C14 C13 H11 119.4 .
N5 C14 C13 117.7(13) .
N5 C14 H12 121.2 .
C13 C14 H12 121.2 .
O2 C15 N3 127.5(12) .
O2 C15 C16 123.1(12) .
N3 C15 C16 109.5(11) .
N4 C16 C17 122.3(11) .
N4 C16 C15 116.4(11) .
C17 C16 C15 121.3(12) .
C18 C17 C16 118.2(12) .
C18 C17 H15 120.9 .
C16 C17 H15 120.9 .
C19 C18 C17 120.1(13) .
C19 C18 H16 119.9 .
C17 C18 H16 119.9 .
C18 C19 C20 119.1(14) .
C18 C19 H17 120.4 .
C20 C19 H17 120.4 .
N4 C20 C19 122.4(12) .
N4 C20 H18 118.8 .
C19 C20 H18 118.8 .
N6 C21 C22 121(3) .
N6 C21 C34 115(2) .
C22 C21 C34 124(2) .
C23 C22 C21 111(2) .
C23 C22 H22 124.6 .
C21 C22 H22 124.6 .
C24 C23 C22 129(2) .
C24 C23 H23 115.6 .
C22 C23 H23 115.6 .
C23 C24 C25 112(2) .
C23 C24 H24 124.1 .
C25 C24 H24 124.1 .
N6 C25 C24 124(2) .
N6 C25 C26 115.6(13) .
C24 C25 C26 120(2) .
N7 C26 C27 122.5(17) .
N7 C26 C25 112.6(13) .
C27 C26 C25 124.8(18) .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
N7 C28 C29 114.8(12) .
N7 C28 H28A 108.6 .
C29 C28 H28A 108.6 .
N7 C28 H28B 108.6 .
C29 C28 H28B 108.6 .
H28A C28 H28B 107.6 .
C28 C29 C30 119.9(12) .
C28 C29 H29A 107.3 .
C30 C29 H29A 107.3 .
C28 C29 H29B 107.3 .
C30 C29 H29B 107.3 .
H29A C29 H29B 106.9 .
N8 C30 C29 112.4(12) .
N8 C30 H30A 109.1 .
C29 C30 H30A 109.1 .
N8 C30 H30B 109.1 .
C29 C30 H30B 109.1 .
H30A C30 H30B 107.9 .
N8 C31 C32 113.3(12) .
N8 C31 H31A 108.9 .
C32 C31 H31A 108.9 .
N8 C31 H31B 108.9 .
C32 C31 H31B 108.9 .
H31A C31 H31B 107.7 .
C33 C32 C31 121.5(15) .
C33 C32 H32A 107.0 .
C31 C32 H32A 107.0 .
C33 C32 H32B 107.0 .
C31 C32 H32B 107.0 .
H32A C32 H32B 106.7 .
N9 C33 C32 112.3(16) .
N9 C33 H33A 109.1 .
C32 C33 H33A 109.1 .
N9 C33 H33B 109.1 .
C32 C33 H33B 109.1 .
H33A C33 H33B 107.9 .
N9 C34 C35 123(3) .
N9 C34 C21 112.5(18) .
C35 C34 C21 124(2) .
C34 C35 H35A 109.5 .
C34 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C34 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.870(9) .
Fe1 N3 1.901(10) .
Fe1 C2 1.957(12) .
Fe1 C1 1.982(11) .
Fe1 N4 1.995(9) .
Fe1 N5 1.998(10) .
Ni1 N6 1.937(11) .
Ni1 N8 2.042(10) .
Ni1 N9 2.061(12) .
Ni1 N7 2.062(10) .
Ni1 N10 2.085(9) .
Ni1 N1 2.106(9) .
Cl1 O3 1.27(2) .
Cl1 O4 1.34(2) .
Cl1 O6 1.39(5) .
Cl1 O5 1.41(3) .
O1 C9 1.278(15) .
O2 C15 1.216(13) .
N1 C1 1.124(10) .
N2 C9 1.331(16) .
N2 C3 1.412(16) .
N3 C15 1.370(15) .
N3 C4 1.399(15) .
N4 C16 1.314(12) .
N4 C20 1.339(14) .
N5 C10 1.370(15) .
N5 C14 1.380(15) .
N6 C21 1.28(2) .
N6 C25 1.281(19) .
N7 C26 1.336(17) .
N7 C28 1.403(15) .
N8 C30 1.425(15) .
N8 C31 1.453(16) .
N8 H8 0.9100 .
N9 C34 1.32(2) .
N9 C33 1.395(19) .
N10 C2 1.139(12) 4_566
C2 N10 1.139(12) 4_565
C3 C4 1.393(17) .
C3 C8 1.451(19) .
C4 C5 1.418(18) .
C5 C6 1.36(2) .
C5 H3 0.9300 .
C6 C7 1.28(2) .
C6 H4 0.9300 .
C7 C8 1.42(2) .
C7 H5 0.9300 .
C8 H6 0.9300 .
C9 C10 1.457(18) .
C10 C11 1.373(18) .
C11 C12 1.39(2) .
C11 H9 0.9300 .
C12 C13 1.320(19) .
C12 H10 0.9300 .
C13 C14 1.412(17) .
C13 H11 0.9300 .
C14 H12 0.9300 .
C15 C16 1.504(16) .
C16 C17 1.380(15) .
C17 C18 1.357(16) .
C17 H15 0.9300 .
C18 C19 1.333(18) .
C18 H16 0.9300 .
C19 C20 1.359(16) .
C19 H17 0.9300 .
C20 H18 0.9300 .
C21 C22 1.40(3) .
C21 C34 1.48(3) .
C22 C23 1.38(3) .
C22 H22 0.9300 .
C23 C24 1.33(3) .
C23 H23 0.9300 .
C24 C25 1.33(2) .
C24 H24 0.9300 .
C25 C26 1.53(2) .
C26 C27 1.48(2) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.498(19) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.500(18) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.57(2) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.50(2) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.45(2) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
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 0.000 0.000 0.000 153 27 ' '
2 0.000 0.000 0.500 23 2 ' '
3 0.000 0.500 0.500 153 27 ' '
4 0.000 0.500 0.000 23 2 ' '
