#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:17:34 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179622 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/86/4508600.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_4508600
loop_
_publ_author_name
'Goswami, Arijit'
'Bala, Sukhen'
'Pachfule, Pradip'
'Mondal, Raju'
_publ_section_title
;
 Comprehensive Study on Mutual Interplay of Multiple V-Shaped Ligands on
 the Helical Nature of a Series of Coordination Polymers and Their
 Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5487
_journal_paper_doi               10.1021/cg401469f
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C29.88 H37.38 N5.63 Ni O7.63'
_chemical_formula_weight         655.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.314(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.7437(8)
_cell_length_b                   24.7090(13)
_cell_length_c                   20.6058(11)
_cell_measurement_reflns_used    2327
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.31
_cell_volume                     7240.2(7)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w 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  0.1050
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42281
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.778611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.0614 before correction'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0562
_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)+(0.0845P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                4308
_reflns_number_total             6384
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg401469f_si_014.cif
_cod_data_source_block           10ag002_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4508600
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'
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
Ni1 Ni -0.74404(3) 0.170686(17) 0.08003(2) 0.02345(16) Uani 1 1 d . . .
O1 O -0.81066(16) 0.24783(9) 0.08087(12) 0.0263(6) Uani 1 1 d . . .
N1 N -0.6066(2) 0.19270(11) 0.08939(15) 0.0271(7) Uani 1 1 d . . .
O2 O -0.89120(16) 0.17198(9) 0.06871(12) 0.0268(6) Uani 1 1 d . . .
N2 N -0.5841(2) 0.24545(11) 0.08105(14) 0.0261(7) Uani 1 1 d . . .
H222 H -0.6250 0.2706 0.0676 0.031 Uiso 1 1 calc R . .
N3 N -0.2764(2) 0.16271(11) 0.31811(14) 0.0258(7) Uani 1 1 d . . .
N4 N -0.2506(2) 0.11670(12) 0.29210(15) 0.0377(8) Uani 1 1 d . . .
H444 H -0.2253 0.0893 0.3158 0.045 Uiso 1 1 calc R . .
O3 O -1.23885(16) 0.58901(9) 0.07412(12) 0.0274(6) Uani 1 1 d . . .
O4 O -1.2708(3) 0.57548(11) -0.03683(14) 0.0654(10) Uani 1 1 d . . .
O5 O -1.22673(19) 0.33248(10) 0.06314(17) 0.0470(8) Uani 1 1 d . . .
C1 C -0.5235(3) 0.16745(14) 0.11037(18) 0.0287(8) Uani 1 1 d . . .
C2 C -0.4487(2) 0.20380(14) 0.11529(17) 0.0246(8) Uani 1 1 d . . .
C3 C -0.4901(2) 0.25352(14) 0.09628(17) 0.0250(8) Uani 1 1 d . . .
C4 C -0.3128(2) 0.19421(14) 0.26499(18) 0.0282(8) Uani 1 1 d . . .
C5 C -0.3099(2) 0.16820(14) 0.20478(18) 0.0266(8) Uani 1 1 d . . .
C6 C -0.2694(3) 0.11899(16) 0.22434(19) 0.0385(10) Uani 1 1 d . . .
C7 C -0.3458(3) 0.19058(16) 0.13511(18) 0.0338(9) Uani 1 1 d . . .
H7B H -0.3333 0.1645 0.1034 0.041 Uiso 1 1 calc R . .
H7A H -0.3108 0.2232 0.1315 0.041 Uiso 1 1 calc R . .
C8 C -0.5181(3) 0.10800(15) 0.1250(2) 0.0412(10) Uani 1 1 d . . .
H8C H -0.5789 0.0950 0.1263 0.062 Uiso 1 1 calc R . .
H8B H -0.4738 0.1016 0.1677 0.062 Uiso 1 1 calc R . .
H8A H -0.4980 0.0893 0.0904 0.062 Uiso 1 1 calc R . .
C9 C -0.4507(3) 0.30866(15) 0.09227(19) 0.0367(10) Uani 1 1 d . . .
H9C H -0.4905 0.3280 0.0551 0.055 Uiso 1 1 calc R . .
H9B H -0.3887 0.3056 0.0859 0.055 Uiso 1 1 calc R . .
H9A H -0.4476 0.3279 0.1332 0.055 Uiso 1 1 calc R . .
C10 C -0.3485(3) 0.24989(15) 0.2729(2) 0.0471(11) Uani 1 1 d . . .
H10C H -0.3409 0.2573 0.3197 0.071 Uiso 1 1 calc R . .
H10B H -0.4139 0.2521 0.2493 0.071 Uiso 1 1 calc R . .
H10A H -0.3136 0.2759 0.2546 0.071 Uiso 1 1 calc R . .
C11 C -0.2451(5) 0.0731(2) 0.1842(2) 0.093(2) Uani 1 1 d . . .
H11C H -0.2180 0.0440 0.2139 0.140 Uiso 1 1 calc R . .
H11B H -0.2008 0.0853 0.1606 0.140 Uiso 1 1 calc R . .
H11A H -0.3011 0.0606 0.1523 0.140 Uiso 1 1 calc R . .
C12 C -0.9763(2) 0.25319(13) 0.07048(17) 0.0245(8) Uani 1 1 d . . .
C13 C -1.0587(3) 0.22562(14) 0.06946(18) 0.0300(9) Uani 1 1 d . . .
H13 H -1.0581 0.1880 0.0708 0.036 Uiso 1 1 calc R . .
C14 C -1.1414(3) 0.25292(14) 0.06643(19) 0.0313(9) Uani 1 1 d . . .
H14 H -1.1964 0.2341 0.0653 0.038 Uiso 1 1 calc R . .
C15 C -1.1408(2) 0.30865(14) 0.06511(19) 0.0296(9) Uani 1 1 d . . .
C16 C -1.0607(3) 0.33766(14) 0.0649(2) 0.0358(10) Uani 1 1 d . . .
H16 H -1.0620 0.3753 0.0626 0.043 Uiso 1 1 calc R . .
C17 C -0.9788(2) 0.30955(14) 0.06826(18) 0.0285(8) Uani 1 1 d . . .
H17 H -0.9241 0.3286 0.0690 0.034 Uiso 1 1 calc R . .
C18 C -1.2465(3) 0.49913(14) 0.03476(19) 0.0293(9) Uani 1 1 d . . .
C19 C -1.2768(3) 0.46383(15) -0.0189(2) 0.0401(10) Uani 1 1 d . . .
H19 H -1.3015 0.4777 -0.0619 0.048 Uiso 1 1 calc R . .
C20 C -1.2709(3) 0.40846(15) -0.0099(2) 0.0388(10) Uani 1 1 d . . .
H20 H -1.2917 0.3850 -0.0460 0.047 Uiso 1 1 calc R . .
C21 C -1.2337(3) 0.38915(15) 0.0538(2) 0.0374(10) Uani 1 1 d . . .
C22 C -1.2050(3) 0.42254(15) 0.1088(2) 0.0426(11) Uani 1 1 d . . .
H22 H -1.1811 0.4084 0.1517 0.051 Uiso 1 1 calc R . .
C23 C -1.2126(3) 0.47833(15) 0.0983(2) 0.0380(10) Uani 1 1 d . . .
H23 H -1.1945 0.5017 0.1348 0.046 Uiso 1 1 calc R . .
C24 C -0.8890(3) 0.22301(14) 0.07354(17) 0.0252(8) Uani 1 1 d . . .
C25 C -1.2536(3) 0.55902(15) 0.0232(2) 0.0340(9) Uani 1 1 d . . .
N1S N 0.3945(9) 0.0490(5) -0.1371(7) 0.234(5) Uiso 1 1 d . . .
C1S C 0.3024(11) 0.0783(6) -0.1761(8) 0.124(5) Uiso 0.50 1 d P A 1
H1SA H 0.2645 0.0861 -0.1458 0.187 Uiso 0.50 1 calc PR A 1
H1SB H 0.2679 0.0554 -0.2117 0.187 Uiso 0.50 1 calc PR A 1
H1SC H 0.3181 0.1115 -0.1948 0.187 Uiso 0.50 1 calc PR A 1
O1S O 0.4832(7) 0.0196(4) -0.0448(5) 0.232(4) Uiso 1 1 d . A 1
C2S C 0.4509(9) 0.0377(5) -0.1910(6) 0.204(5) Uiso 1 1 d . A 1
H2SA H 0.5018 0.0132 -0.1724 0.307 Uiso 1 1 calc R A 1
H2SB H 0.4756 0.0711 -0.2029 0.307 Uiso 1 1 calc R A 1
H2SC H 0.4097 0.0218 -0.2304 0.307 Uiso 1 1 calc R A 1
C3S C 0.4154(4) 0.0412(2) -0.0748(3) 0.0612(14) Uiso 1 1 d . A 1
H3SA H 0.3738 0.0536 -0.0512 0.073 Uiso 1 1 calc R A 1
C1S' C 0.3774(10) 0.0706(5) -0.2166(6) 0.092(4) Uiso 0.50 1 d P A 2
H1SD H 0.3467 0.1052 -0.2216 0.137 Uiso 0.50 1 calc PR A 2
H1SE H 0.3387 0.0451 -0.2467 0.137 Uiso 0.50 1 calc PR A 2
H1SF H 0.4369 0.0739 -0.2270 0.137 Uiso 0.50 1 calc PR A 2
O1W O -0.77464(18) 0.17815(12) -0.02503(13) 0.0270(6) Uiso 1 1 d . . .
H1WB H -0.748(4) 0.198(2) -0.050(3) 0.089(18) Uiso 1 1 d . . .
H1WA H -0.784(5) 0.152(3) -0.038(3) 0.13(3) Uiso 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'
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
_geom_angle_site_symmetry_3
O3 Ni1 N3 88.17(10) 3_545 2_455
O3 Ni1 N1 102.55(10) 3_545 .
N3 Ni1 N1 93.14(11) 2_455 .
O3 Ni1 O1W 91.54(10) 3_545 .
N3 Ni1 O1W 176.17(11) 2_455 .
N1 Ni1 O1W 90.66(11) . .
O3 Ni1 O2 93.57(9) 3_545 .
N3 Ni1 O2 89.05(10) 2_455 .
N1 Ni1 O2 163.79(10) . .
O1W Ni1 O2 87.15(10) . .
O3 Ni1 O1 155.56(9) 3_545 .
N3 Ni1 O1 91.20(10) 2_455 .
N1 Ni1 O1 101.88(10) . .
O1W Ni1 O1 87.48(10) . .
O2 Ni1 O1 61.99(9) . .
O3 Ni1 C24 124.34(10) 3_545 .
N3 Ni1 C24 89.81(11) 2_455 .
N1 Ni1 C24 133.09(11) . .
O1W Ni1 C24 87.19(10) . .
O2 Ni1 C24 30.78(10) . .
O1 Ni1 C24 31.22(10) . .
C24 O1 Ni1 88.53(19) . .
C1 N1 N2 104.6(3) . .
C1 N1 Ni1 134.5(2) . .
N2 N1 Ni1 120.4(2) . .
C24 O2 Ni1 90.1(2) . .
C3 N2 N1 112.3(3) . .
C3 N2 H222 123.9 . .
N1 N2 H222 123.9 . .
C4 N3 N4 105.0(3) . .
C4 N3 Ni1 134.6(2) . 2_455
N4 N3 Ni1 120.4(2) . 2_455
C6 N4 N3 111.8(3) . .
C6 N4 H444 124.1 . .
N3 N4 H444 124.1 . .
C25 O3 Ni1 129.6(2) . 3_455
C15 O5 C21 117.2(3) . .
N1 C1 C2 111.0(3) . .
N1 C1 C8 121.2(3) . .
C2 C1 C8 127.8(3) . .
C3 C2 C1 105.5(3) . .
C3 C2 C7 127.6(3) . .
C1 C2 C7 126.8(3) . .
N2 C3 C2 106.5(3) . .
N2 C3 C9 120.8(3) . .
C2 C3 C9 132.7(3) . .
N3 C4 C5 110.9(3) . .
N3 C4 C10 121.6(3) . .
C5 C4 C10 127.5(3) . .
C6 C5 C4 105.0(3) . .
C6 C5 C7 128.8(3) . .
C4 C5 C7 126.2(3) . .
N4 C6 C5 107.2(3) . .
N4 C6 C11 121.6(4) . .
C5 C6 C11 131.1(4) . .
C5 C7 C2 114.6(3) . .
C5 C7 H7B 108.6 . .
C2 C7 H7B 108.6 . .
C5 C7 H7A 108.6 . .
C2 C7 H7A 108.6 . .
H7B C7 H7A 107.6 . .
C1 C8 H8C 109.5 . .
C1 C8 H8B 109.5 . .
H8C C8 H8B 109.5 . .
C1 C8 H8A 109.5 . .
H8C C8 H8A 109.5 . .
H8B C8 H8A 109.5 . .
C3 C9 H9C 109.5 . .
C3 C9 H9B 109.5 . .
H9C C9 H9B 109.5 . .
C3 C9 H9A 109.5 . .
H9C C9 H9A 109.5 . .
H9B C9 H9A 109.5 . .
C4 C10 H10C 109.5 . .
C4 C10 H10B 109.5 . .
H10C C10 H10B 109.5 . .
C4 C10 H10A 109.5 . .
H10C C10 H10A 109.5 . .
H10B C10 H10A 109.5 . .
C6 C11 H11C 109.5 . .
C6 C11 H11B 109.5 . .
H11C C11 H11B 109.5 . .
C6 C11 H11A 109.5 . .
H11C C11 H11A 109.5 . .
H11B C11 H11A 109.5 . .
C13 C12 C17 118.4(3) . .
C13 C12 C24 120.2(3) . .
C17 C12 C24 121.4(3) . .
C14 C13 C12 121.3(3) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C15 C14 C13 118.6(3) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C14 C15 C16 121.9(3) . .
C14 C15 O5 114.4(3) . .
C16 C15 O5 123.6(3) . .
C17 C16 C15 118.4(3) . .
C17 C16 H16 120.8 . .
C15 C16 H16 120.8 . .
C16 C17 C12 121.3(3) . .
C16 C17 H17 119.3 . .
C12 C17 H17 119.3 . .
C23 C18 C19 119.0(4) . .
C23 C18 C25 121.0(3) . .
C19 C18 C25 120.0(3) . .
C20 C19 C18 121.4(4) . .
C20 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
C21 C20 C19 118.0(4) . .
C21 C20 H20 121.0 . .
C19 C20 H20 121.0 . .
C20 C21 C22 122.6(4) . .
C20 C21 O5 118.2(4) . .
C22 C21 O5 119.2(4) . .
C21 C22 C23 118.1(4) . .
C21 C22 H22 120.9 . .
C23 C22 H22 120.9 . .
C18 C23 C22 120.8(4) . .
C18 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
O2 C24 O1 119.3(3) . .
O2 C24 C12 119.8(3) . .
O1 C24 C12 120.9(3) . .
O2 C24 Ni1 59.08(17) . .
O1 C24 Ni1 60.25(17) . .
C12 C24 Ni1 178.7(3) . .
O3 C25 O4 125.1(3) . .
O3 C25 C18 117.4(3) . .
O4 C25 C18 117.5(3) . .
C3S N1S C1S 123.0(12) . .
C3S N1S C2S 131.3(11) . .
C1S N1S C2S 105.5(12) . .
C3S N1S C1S' 169.1(11) . .
C1S N1S C1S' 57.5(8) . .
C2S N1S C1S' 48.8(7) . .
N1S C1S H1SA 109.5 . .
N1S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
N1S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
N1S C2S H2SA 109.5 . .
N1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
N1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
O1S C3S N1S 124.2(9) . .
O1S C3S H3SA 117.9 . .
N1S C3S H3SA 117.9 . .
N1S C1S' H1SD 109.5 . .
N1S C1S' H1SE 109.5 . .
H1SD C1S' H1SE 109.5 . .
N1S C1S' H1SF 109.5 . .
H1SD C1S' H1SF 109.5 . .
H1SE C1S' H1SF 109.5 . .
Ni1 O1W H1WB 131(3) . .
Ni1 O1W H1WA 106(6) . .
H1WB O1W H1WA 112(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O3 2.024(2) 3_545
Ni1 N3 2.050(3) 2_455
Ni1 N1 2.058(3) .
Ni1 O1W 2.100(3) .
Ni1 O2 2.120(2) .
Ni1 O1 2.147(2) .
Ni1 C24 2.472(3) .
O1 C24 1.281(4) .
N1 C1 1.340(4) .
N1 N2 1.367(4) .
O2 C24 1.265(4) .
N2 C3 1.351(4) .
N2 H222 0.8600 .
N3 C4 1.335(4) .
N3 N4 1.354(4) .
N3 Ni1 2.050(3) 2_455
N4 C6 1.351(5) .
N4 H444 0.8600 .
O3 C25 1.256(4) .
O3 Ni1 2.024(2) 3_455
O4 C25 1.262(4) .
O5 C15 1.388(4) .
O5 C21 1.413(4) .
C1 C2 1.405(5) .
C1 C8 1.498(5) .
C2 C3 1.382(5) .
C2 C7 1.500(5) .
C3 C9 1.492(5) .
C4 C5 1.408(5) .
C4 C10 1.497(5) .
C5 C6 1.367(5) .
C5 C7 1.499(5) .
C6 C11 1.502(5) .
C7 H7B 0.9700 .
C7 H7A 0.9700 .
C8 H8C 0.9600 .
C8 H8B 0.9600 .
C8 H8A 0.9600 .
C9 H9C 0.9600 .
C9 H9B 0.9600 .
C9 H9A 0.9600 .
C10 H10C 0.9600 .
C10 H10B 0.9600 .
C10 H10A 0.9600 .
C11 H11C 0.9600 .
C11 H11B 0.9600 .
C11 H11A 0.9600 .
C12 C13 1.387(5) .
C12 C17 1.393(5) .
C12 C24 1.474(5) .
C13 C14 1.380(5) .
C13 H13 0.9300 .
C14 C15 1.377(5) .
C14 H14 0.9300 .
C15 C16 1.382(5) .
C16 C17 1.379(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C23 1.372(5) .
C18 C19 1.387(5) .
C18 C25 1.498(5) .
C19 C20 1.380(5) .
C19 H19 0.9300 .
C20 C21 1.369(6) .
C20 H20 0.9300 .
C21 C22 1.374(6) .
C22 C23 1.395(5) .
C22 H22 0.9300 .
C23 H23 0.9300 .
N1S C3S 1.253(12) .
N1S C1S 1.561(16) .
N1S C2S 1.579(14) .
N1S C1S' 1.678(17) .
C1S H1SA 0.9600 .
C1S H1SB 0.9600 .
C1S H1SC 0.9600 .
O1S C3S 1.157(9) .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
C3S H3SA 0.9300 .
C1S' H1SD 0.9600 .
C1S' H1SE 0.9600 .
C1S' H1SF 0.9600 .
O1W H1WB 0.88(6) .
O1W H1WA 0.71(7) .
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
1 0.000 0.000 -0.002 967.7 271.3
2 0.500 0.500 0.230 968.1 271.3
