#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:00:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179273 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319302.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_4319302
loop_
_publ_author_name
'Navamoney Arulsamy'
'D. Scott Bohle'
'Patricia A. Goodson'
'David A. Jaeger'
'Ven B. Reddy'
_publ_section_title
;
 Synthesis, Structure, and Stereochemistry of Double-Chain Surfactant
 Co(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              836
_journal_page_last               842
_journal_paper_doi               10.1021/ic000839f
_journal_volume                  40
_journal_year                    2001
_chemical_formula_analytical     'C32 H72 Cl Co N6 O8'
_chemical_formula_moiety         '[Co(C14H29NHCH2CH2NH2)2(NO2)2](ClO4)'
_chemical_formula_structural     '[Co(C14H29NHCH2CH2NH2)2(NO2)2](ClO4)'
_chemical_formula_sum            'C32 H72 Cl Co N6 O8'
_chemical_formula_weight         763.34
_chemical_name_systematic
;
 trans-Dinitro-cisoid-bis(N-tetradecylethylenediamine)cobalt(III) Perchlorate
;
_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
_cell_angle_alpha                98.931(2)
_cell_angle_beta                 91.678(2)
_cell_angle_gamma                97.063(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5754(2)
_cell_length_b                   10.5182(2)
_cell_length_c                   30.4789(3)
_cell_measurement_temperature    213(2)
_cell_volume                     2064.09(8)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SHELXTL V. 5.04'
_computing_molecular_graphics    'Siemens SHELXTL V. 5.04'
_computing_publication_material  'Siemens SHELXTL V. 5.04'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '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  0.1018
_diffrn_reflns_av_sigmaI/netI    0.2248
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11297
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.9488
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.965
_refine_ls_goodness_of_fit_obs   1.189
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_restrained_S_obs      1.189
_refine_ls_R_factor_all          0.2267
_refine_ls_R_factor_obs          0.1184
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3125
_refine_ls_wR_factor_obs         0.2506
_reflns_number_observed          3416
_reflns_number_total             7786
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000839f_1.cif
_cod_data_source_block           splitx_Compound_1e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319302
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co -0.63306(15) -0.16513(10) 0.08728(4) 0.0288(4) Uani 1 d . .
N1 N -0.7934(9) -0.0792(6) 0.0485(2) 0.032(2) Uani 1 d . .
H1A H -0.7297(9) -0.0756(6) 0.0229(2) 0.038 Uiso 1 calc R .
H1B H -0.9175(9) -0.1261(6) 0.0419(2) 0.038 Uiso 1 calc R .
N2 N -0.5559(9) 0.0114(6) 0.1217(2) 0.0292(15) Uani 1 d . .
H2A H -0.6379(9) 0.0161(6) 0.1453(2) 0.035 Uiso 1 calc R .
N3 N -0.7135(9) -0.3319(6) 0.0500(2) 0.036(2) Uani 1 d . .
H3A H -0.8410(9) -0.3639(6) 0.0561(2) 0.043 Uiso 1 calc R .
H3B H -0.7147(9) -0.3218(6) 0.0212(2) 0.043 Uiso 1 calc R .
N4 N -0.4811(9) -0.2653(6) 0.1262(2) 0.033(2) Uani 1 d . .
H4A H -0.3452(9) -0.2449(6) 0.1221(2) 0.040 Uiso 1 calc R .
N5 N -0.8739(9) -0.1880(7) 0.1225(2) 0.035(2) Uani 1 d . .
O1 O -0.9134(9) -0.0977(6) 0.1513(2) 0.048(2) Uani 1 d . .
O2 O -0.9835(8) -0.2932(6) 0.1169(2) 0.049(2) Uani 1 d . .
N6 N -0.3957(10) -0.1398(6) 0.0522(2) 0.032(2) Uani 1 d . .
O3 O -0.2262(8) -0.1588(6) 0.0660(2) 0.057(2) Uani 1 d . .
O4 O -0.4104(8) -0.1061(7) 0.0155(2) 0.062(2) Uani 1 d . .
C1 C -0.8195(11) 0.0521(7) 0.0694(3) 0.037(2) Uani 1 d . .
H1C H -0.9303(11) 0.0498(7) 0.0896(3) 0.044 Uiso 1 calc R .
H1D H -0.8513(11) 0.1039(7) 0.0470(3) 0.044 Uiso 1 calc R .
C2 C -0.6197(11) 0.1089(8) 0.0942(3) 0.036(2) Uani 1 d . .
H2B H -0.6364(11) 0.1893(8) 0.1134(3) 0.043 Uiso 1 calc R .
H2C H -0.5154(11) 0.1274(8) 0.0734(3) 0.043 Uiso 1 calc R .
C3 C -0.3400(11) 0.0576(8) 0.1412(3) 0.039(2) Uani 1 d . .
H3C H -0.2557(11) 0.0868(8) 0.1182(3) 0.046 Uiso 1 calc R .
H3D H -0.2829(11) -0.0148(8) 0.1508(3) 0.046 Uiso 1 calc R .
C4 C -0.3303(12) 0.1675(8) 0.1805(3) 0.045(2) Uani 1 d . .
H4B H -0.3834(12) 0.2413(8) 0.1709(3) 0.054 Uiso 1 calc R .
H4C H -0.4159(12) 0.1395(8) 0.2034(3) 0.054 Uiso 1 calc R .
C5 C -0.1126(13) 0.2080(9) 0.1993(3) 0.053(3) Uani 1 d . .
H5A H -0.0701(13) 0.1382(9) 0.2134(3) 0.063 Uiso 1 calc R .
H5B H -0.0241(13) 0.2186(9) 0.1749(3) 0.063 Uiso 1 calc R .
C6 C -0.0795(14) 0.3307(9) 0.2326(3) 0.055(3) Uani 1 d . .
H6A H -0.1773(14) 0.3234(9) 0.2555(3) 0.066 Uiso 1 calc R .
H6B H -0.1092(14) 0.4020(9) 0.2177(3) 0.066 Uiso 1 calc R .
C7 C 0.1367(14) 0.3647(10) 0.2549(3) 0.065(3) Uani 1 d . .
H7A H 0.1604(14) 0.2977(10) 0.2723(3) 0.078 Uiso 1 calc R .
H7B H 0.2351(14) 0.3625(10) 0.2318(3) 0.078 Uiso 1 calc R .
C8 C 0.1783(14) 0.4916(10) 0.2841(3) 0.061(3) Uani 1 d . .
H8A H 0.0736(14) 0.4977(10) 0.3058(3) 0.073 Uiso 1 calc R .
H8B H 0.1689(14) 0.5599(10) 0.2664(3) 0.073 Uiso 1 calc R .
C9 C 0.3907(14) 0.5140(10) 0.3087(3) 0.066(3) Uani 1 d . .
H9A H 0.3955(14) 0.4491(10) 0.3280(3) 0.080 Uiso 1 calc R .
H9B H 0.4938(14) 0.5005(10) 0.2869(3) 0.080 Uiso 1 calc R .
C10 C 0.4460(14) 0.6465(10) 0.3363(3) 0.066(3) Uani 1 d . .
H10A H 0.3479(14) 0.6585(10) 0.3592(3) 0.079 Uiso 1 calc R .
H10B H 0.4352(14) 0.7119(10) 0.3174(3) 0.079 Uiso 1 calc R .
C11 C 0.6640(14) 0.6670(10) 0.3583(4) 0.084(4) Uani 1 d . .
H11A H 0.6709(14) 0.6067(10) 0.3792(4) 0.101 Uiso 1 calc R .
H11B H 0.7607(14) 0.6470(10) 0.3356(4) 0.101 Uiso 1 calc R .
C12 C 0.7283(13) 0.8038(11) 0.3826(4) 0.084(4) Uani 1 d . .
H12A H 0.6305(13) 0.8245(11) 0.4050(4) 0.100 Uiso 1 calc R .
H12B H 0.7245(13) 0.8641(11) 0.3616(4) 0.100 Uiso 1 calc R .
C13 C 0.9438(16) 0.8219(11) 0.4051(5) 0.107(5) Uani 1 d . .
H13A H 0.9436(16) 0.7682(11) 0.4282(5) 0.128 Uiso 1 calc R .
H13B H 1.0393(16) 0.7924(11) 0.3833(5) 0.128 Uiso 1 calc R .
C14 C 1.0179(16) 0.9622(11) 0.4255(4) 0.092(4) Uani 1 d . .
H14A H 0.9195(16) 0.9933(11) 0.4463(4) 0.111 Uiso 1 calc R .
H14B H 1.0249(16) 1.0155(11) 0.4022(4) 0.111 Uiso 1 calc R .
C15 C 1.2303(18) 0.9771(12) 0.4498(5) 0.121(6) Uani 1 d . .
H15A H 1.2216(18) 0.9260(12) 0.4737(5) 0.145 Uiso 1 calc R .
H15B H 1.3270(18) 0.9426(12) 0.4291(5) 0.145 Uiso 1 calc R .
C16 C 1.3105(20) 1.1153(12) 0.4687(5) 0.125(6) Uani 1 d . .
H16A H 1.4426(20) 1.1183(12) 0.4834(5) 0.187 Uiso 1 calc R .
H16B H 1.2173(20) 1.1496(12) 0.4897(5) 0.187 Uiso 1 calc R .
H16C H 1.3229(20) 1.1662(12) 0.4451(5) 0.187 Uiso 1 calc R .
C17 C -0.5678(13) -0.4246(8) 0.0579(3) 0.046(2) Uani 1 d . .
H17A H -0.6254(13) -0.5129(8) 0.0459(3) 0.055 Uiso 1 calc R .
H17B H -0.4391(13) -0.4041(8) 0.0442(3) 0.055 Uiso 1 calc R .
C18 C -0.5361(13) -0.4089(7) 0.1069(3) 0.042(2) Uani 1 d . .
H18A H -0.4264(13) -0.4567(7) 0.1144(3) 0.050 Uiso 1 calc R .
H18B H -0.6603(13) -0.4437(7) 0.1196(3) 0.050 Uiso 1 calc R .
C19 C -0.5045(16) -0.2436(8) 0.1743(3) 0.053(3) Uani 1 d . .
H19A H -0.6499(16) -0.2554(8) 0.1795(3) 0.063 Uiso 1 calc R .
H19B H -0.4527(16) -0.1538(8) 0.1857(3) 0.063 Uiso 1 calc R .
C20 C -0.3994(22) -0.3289(10) 0.2010(4) 0.089(4) Uani 1 d . .
H20A H -0.5049(22) -0.3704(10) 0.2176(4) 0.107 Uiso 1 calc R .
H20B H -0.3553(22) -0.3973(10) 0.1797(4) 0.107 Uiso 1 calc R .
C21 C -0.2409(20) -0.2851(12) 0.2296(6) 0.140(7) Uani 1 d . .
H21A H -0.1445(20) -0.3464(12) 0.2212(6) 0.168 Uiso 1 calc R .
H21B H -0.2925(20) -0.3060(12) 0.2574(6) 0.168 Uiso 1 calc R .
C22 C -0.1130(18) -0.1690(10) 0.2429(3) 0.068(3) Uani 1 d . .
H22A H -0.2078(18) -0.1069(10) 0.2516(3) 0.081 Uiso 1 calc R .
H22B H -0.0591(18) -0.1476(10) 0.2153(3) 0.081 Uiso 1 calc R .
C23 C 0.0523(21) -0.1294(13) 0.2736(6) 0.160(9) Uani 1 d . .
H23A H -0.0059(21) -0.1420(13) 0.3017(6) 0.192 Uiso 1 calc R .
H23B H 0.1399(21) -0.1970(13) 0.2671(6) 0.192 Uiso 1 calc R .
C24 C 0.1884(19) -0.0191(11) 0.2846(3) 0.082(4) Uani 1 d . .
H24A H 0.0996(19) 0.0485(11) 0.2888(3) 0.098 Uiso 1 calc R .
H24B H 0.2520(19) -0.0104(11) 0.2567(3) 0.098 Uiso 1 calc R .
C25 C 0.3478(22) 0.0277(13) 0.3158(6) 0.148(8) Uani 1 d . .
H25A H 0.2842(22) 0.0210(13) 0.3438(6) 0.177 Uiso 1 calc R .
H25B H 0.4360(22) -0.0402(13) 0.3120(6) 0.177 Uiso 1 calc R .
C26 C 0.4831(19) 0.1376(11) 0.3257(4) 0.084(4) Uani 1 d . .
H26A H 0.3974(19) 0.2069(11) 0.3284(4) 0.101 Uiso 1 calc R .
H26B H 0.5543(19) 0.1428(11) 0.2985(4) 0.101 Uiso 1 calc R .
C27 C 0.6420(22) 0.1810(13) 0.3607(6) 0.147(8) Uani 1 d . .
H27A H 0.5718(22) 0.1744(13) 0.3879(6) 0.176 Uiso 1 calc R .
H27B H 0.7296(22) 0.1127(13) 0.3577(6) 0.176 Uiso 1 calc R .
C28 C 0.7747(19) 0.2924(10) 0.3705(4) 0.082(4) Uani 1 d . .
H28A H 0.6873(19) 0.3608(10) 0.3730(4) 0.099 Uiso 1 calc R .
H28B H 0.8469(19) 0.2981(10) 0.3435(4) 0.099 Uiso 1 calc R .
C29 C 0.9280(19) 0.3354(12) 0.4051(5) 0.105(5) Uani 1 d . .
H29A H 0.8562(19) 0.3263(12) 0.4320(5) 0.126 Uiso 1 calc R .
H29B H 1.0173(19) 0.2680(12) 0.4019(5) 0.126 Uiso 1 calc R .
C30 C 1.0587(23) 0.4470(10) 0.4163(4) 0.102(5) Uani 1 d . .
H30A H 0.9706(23) 0.5150(10) 0.4187(4) 0.122 Uiso 1 calc R .
H30B H 1.1349(23) 0.4548(10) 0.3899(4) 0.122 Uiso 1 calc R .
C31 C 1.2101(17) 0.4891(12) 0.4528(4) 0.083(4) Uani 1 d . .
H31A H 1.1335(17) 0.4815(12) 0.4792(4) 0.099 Uiso 1 calc R .
H31B H 1.2976(17) 0.4207(12) 0.4505(4) 0.099 Uiso 1 calc R .
C32 C 1.3421(28) 0.6005(12) 0.4642(5) 0.166(9) Uani 1 d . .
H32A H 1.4216(28) 0.5957(12) 0.4907(5) 0.248 Uiso 1 calc R .
H32B H 1.2657(28) 0.6730(12) 0.4696(5) 0.248 Uiso 1 calc R .
H32C H 1.4321(28) 0.6114(12) 0.4405(5) 0.248 Uiso 1 calc R .
Cl1 Cl -0.1022(3) 0.3539(2) 0.07151(8) 0.0460(6) Uani 1 d . .
O5 O -0.2308(12) 0.3663(7) 0.1097(2) 0.083(2) Uani 1 d . .
O6 O 0.0984(10) 0.3498(7) 0.0884(3) 0.087(3) Uani 1 d . .
O7 O -0.1777(10) 0.2363(6) 0.0424(2) 0.064(2) Uani 1 d . .
O8 O -0.1126(10) 0.4618(6) 0.0486(2) 0.064(2) Uani 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N6 Co1 N3 89.0(3) . . ?
N6 Co1 N5 179.1(3) . . ?
N3 Co1 N5 91.6(3) . . ?
N6 Co1 N1 90.9(3) . . ?
N3 Co1 N1 91.0(3) . . ?
N5 Co1 N1 88.4(3) . . ?
N6 Co1 N2 89.7(2) . . ?
N3 Co1 N2 175.9(3) . . ?
N5 Co1 N2 89.8(3) . . ?
N1 Co1 N2 85.1(2) . . ?
N6 Co1 N4 91.0(3) . . ?
N3 Co1 N4 85.5(3) . . ?
N5 Co1 N4 89.8(3) . . ?
N1 Co1 N4 176.0(2) . . ?
N2 Co1 N4 98.4(2) . . ?
C1 N1 Co1 111.6(5) . . ?
C2 N2 C3 108.8(6) . . ?
C2 N2 Co1 108.3(4) . . ?
C3 N2 Co1 121.9(5) . . ?
C17 N3 Co1 110.3(5) . . ?
C19 N4 C18 110.8(6) . . ?
C19 N4 Co1 119.5(5) . . ?
C18 N4 Co1 106.5(4) . . ?
O2 N5 O1 120.3(6) . . ?
O2 N5 Co1 119.5(5) . . ?
O1 N5 Co1 120.2(5) . . ?
O3 N6 O4 118.4(6) . . ?
O3 N6 Co1 120.5(5) . . ?
O4 N6 Co1 121.1(5) . . ?
N1 C1 C2 106.6(6) . . ?
C1 C2 N2 108.2(6) . . ?
N2 C3 C4 113.3(6) . . ?
C5 C4 C3 111.2(7) . . ?
C6 C5 C4 115.5(7) . . ?
C5 C6 C7 115.4(8) . . ?
C8 C7 C6 116.0(8) . . ?
C7 C8 C9 113.2(8) . . ?
C10 C9 C8 114.9(8) . . ?
C9 C10 C11 113.2(8) . . ?
C12 C11 C10 113.6(8) . . ?
C11 C12 C13 113.0(8) . . ?
C14 C13 C12 113.2(9) . . ?
C13 C14 C15 112.3(9) . . ?
C16 C15 C14 113.3(10) . . ?
C18 C17 N3 105.3(6) . . ?
C17 C18 N4 110.0(7) . . ?
N4 C19 C20 116.7(8) . . ?
C21 C20 C19 123.6(10) . . ?
C20 C21 C22 137.5(11) . . ?
C21 C22 C23 134.5(11) . . ?
C24 C23 C22 134.9(12) . . ?
C23 C24 C25 137.3(12) . . ?
C26 C25 C24 136.3(13) . . ?
C25 C26 C27 132.6(12) . . ?
C28 C27 C26 131.9(11) . . ?
C27 C28 C29 131.8(12) . . ?
C30 C29 C28 133.0(11) . . ?
C29 C30 C31 131.5(11) . . ?
C32 C31 C30 131.9(12) . . ?
O6 Cl1 O7 111.1(4) . . ?
O6 Cl1 O8 111.9(4) . . ?
O7 Cl1 O8 109.5(4) . . ?
O6 Cl1 O5 106.5(5) . . ?
O7 Cl1 O5 108.4(4) . . ?
O8 Cl1 O5 109.4(4) . . ?
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
Co1 N6 1.932(6) . ?
Co1 N3 1.941(6) . ?
Co1 N5 1.951(6) . ?
Co1 N1 1.954(6) . ?
Co1 N2 1.985(6) . ?
Co1 N4 2.023(6) . ?
N1 C1 1.461(9) . ?
N2 C2 1.511(9) . ?
N2 C3 1.515(9) . ?
N3 C17 1.488(10) . ?
N4 C19 1.462(10) . ?
N4 C18 1.529(9) . ?
N5 O2 1.228(7) . ?
N5 O1 1.247(8) . ?
N6 O3 1.229(7) . ?
N6 O4 1.229(8) . ?
C1 C2 1.505(10) . ?
C3 C4 1.522(10) . ?
C4 C5 1.512(10) . ?
C5 C6 1.501(11) . ?
C6 C7 1.534(11) . ?
C7 C8 1.475(12) . ?
C8 C9 1.540(12) . ?
C9 C10 1.508(12) . ?
C10 C11 1.541(12) . ?
C11 C12 1.516(13) . ?
C12 C13 1.533(12) . ?
C13 C14 1.523(14) . ?
C14 C15 1.540(13) . ?
C15 C16 1.502(15) . ?
C17 C18 1.481(11) . ?
C19 C20 1.515(13) . ?
C20 C21 1.327(13) . ?
C21 C22 1.392(13) . ?
C22 C23 1.392(13) . ?
C23 C24 1.366(13) . ?
C24 C25 1.385(14) . ?
C25 C26 1.357(13) . ?
C26 C27 1.450(14) . ?
C27 C28 1.360(13) . ?
C28 C29 1.416(13) . ?
C29 C30 1.358(13) . ?
C30 C31 1.447(13) . ?
C31 C32 1.362(14) . ?
Cl1 O6 1.410(6) . ?
Cl1 O7 1.429(6) . ?
Cl1 O8 1.430(6) . ?
Cl1 O5 1.458(7) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -48.7(8) . . . . ?
C1 C2 N2 C3 171.2(6) . . . . ?
C2 N2 C3 C4 76.2(8) . . . . ?
N2 C3 C4 C5 178.7(7) . . . . ?
C3 C4 C5 C6 169.4(8) . . . . ?
C4 C5 C6 C7 174.5(9) . . . . ?
C5 C6 C7 C8 173.9(9) . . . . ?
C6 C7 C8 C9 174.7(9) . . . . ?
C7 C8 C9 C10 175.6(9) . . . . ?
C8 C9 C10 C11 -177.0(9) . . . . ?
C9 C10 C11 C12 174.8(10) . . . . ?
C10 C11 C12 C13 178.9(11) . . . . ?
C11 C12 C13 C14 174.0(11) . . . . ?
C12 C13 C14 C15 177.3(12) . . . . ?
C13 C14 C15 C16 177.9(13) . . . . ?
N3 C17 C18 N4 -50.6(8) . . . . ?
C17 C18 N4 C19 164.4(7) . . . . ?
C18 N4 C19 C20 51.2(10) . . . . ?
N4 C19 C20 C21 112.0(16) . . . . ?
C19 C20 C21 C22 -5.8(33) . . . . ?
C20 C21 C22 C23 179.8(21) . . . . ?
C21 C22 C23 C24 173.9(19) . . . . ?
C22 C23 C24 C25 176.1(20) . . . . ?
C23 C24 C25 C26 179.0(21) . . . . ?
C24 C25 C26 C27 177.1(19) . . . . ?
C25 C26 C27 C28 -178.9(19) . . . . ?
C26 C27 C28 C29 179.0(17) . . . . ?
C27 C28 C29 C30 -178.1(19) . . . . ?
C28 C29 C30 C31 178.0(15) . . . . ?
C29 C30 C31 C32 179.8(19) . . . . ?
