#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:41:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179342 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/39/4323928.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_4323928
loop_
_publ_author_name
'Isak Vernik'
'Dennis V. Stynes'
_publ_contact_author
;
 Dennis V. Stynes
 York University
 North York
 Ontario
 Canada
 M3J 1P3
;
_publ_section_title
;
 Stereochemistry of Boron-Functionalized (Dioximato)iron(II) Complexes.
 Control of Nonbonded Interactions on Soft Conformational Surfaces
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6210
_journal_page_last               6220
_journal_paper_doi               10.1021/ic9602761
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C45 H41 B2 Cl4 Fe N9 O4'
_chemical_formula_weight         991.14
_chemical_name_common            '[Fe((DMG)BPh2)2(TCNE)(PY)].2CH2Cl2'
_chemical_name_systematic
; 
 mono(pyridine)mono(tetracyanoethene)bis(dimethylglyoximato(diphenyborato)
 )iron(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.371(2)
_cell_length_b                   19.599(4)
_cell_length_c                   12.363(2)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.442
_cell_measurement_theta_min      5.142
_cell_volume                     2367.9(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3395
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.929
_refine_ls_goodness_of_fit_obs   1.042
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         3193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_obs          0.0424
_refine_ls_shift/esd_max         -0.034
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0377P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0906
_refine_ls_wR_factor_obs         0.0839
_reflns_number_observed          2343
_reflns_number_total             3193
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            ic9602761_02.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0377P)^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^)+(0.0377P)^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_original_cell_volume        2367.9(8)
_cod_database_code               4323928
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Fe Fe 0.92970(10) 1.0000 0.20925(8) 0.0309(2) Uani 1 d . .
N1 N 0.7526(5) 0.9984(4) 0.2210(4) 0.0339(13) Uani 1 d . .
N2 N 0.9187(6) 1.0934(3) 0.2459(5) 0.0298(14) Uani 1 d . .
N3 N 1.1013(5) 1.0022(4) 0.1871(4) 0.0324(13) Uani 1 d . .
N4 N 0.9394(6) 0.9074(3) 0.1672(5) 0.0344(15) Uani 1 d . .
O1 O 0.6652(5) 0.9449(3) 0.1922(4) 0.0401(13) Uani 1 d . .
O2 O 1.0143(5) 1.1414(2) 0.2476(4) 0.0388(12) Uani 1 d . .
O3 O 1.1728(5) 1.0615(3) 0.1888(4) 0.0361(13) Uani 1 d . .
O4 O 0.8336(5) 0.8619(2) 0.1490(4) 0.0417(13) Uani 1 d . .
C1 C 0.7081(8) 1.0564(4) 0.2479(6) 0.037(2) Uani 1 d . .
C2 C 0.8067(8) 1.1120(4) 0.2626(6) 0.034(2) Uani 1 d . .
C3 C 1.1435(7) 0.9474(4) 0.1537(6) 0.035(2) Uani 1 d . .
C4 C 1.0457(7) 0.8887(4) 0.1437(6) 0.033(2) Uani 1 d . .
C5 C 0.5755(8) 1.0645(4) 0.2651(7) 0.061(2) Uani 1 d . .
H5A H 0.5269(8) 1.0220(4) 0.2552(7) 0.080 Uiso 1 d R .
H5B H 0.5248(8) 1.0963(4) 0.2074(7) 0.080 Uiso 1 d R .
H5C H 0.5865(8) 1.0827(4) 0.3398(7) 0.080 Uiso 1 d R .
C6 C 0.7763(8) 1.1824(4) 0.2902(7) 0.051(2) Uani 1 d . .
H6A H 0.8535(8) 1.2104(4) 0.2933(7) 0.080 Uiso 1 d R .
H6B H 0.7622(8) 1.1837(4) 0.3630(7) 0.080 Uiso 1 d R .
H6C H 0.6962(8) 1.1993(4) 0.2316(7) 0.080 Uiso 1 d R .
C7 C 1.2699(8) 0.9394(4) 0.1245(7) 0.058(2) Uani 1 d . .
H7A H 1.3175(8) 0.9822(4) 0.1401(7) 0.080 Uiso 1 d R .
H7B H 1.2459(8) 0.9289(4) 0.0443(7) 0.080 Uiso 1 d R .
H7C H 1.3279(8) 0.9041(4) 0.1690(7) 0.080 Uiso 1 d R .
C8 C 1.0681(9) 0.8206(4) 0.1057(8) 0.063(3) Uani 1 d . .
H8A H 0.9929(9) 0.7911(4) 0.1021(8) 0.080 Uiso 1 d R .
H8B H 1.1505(9) 0.8030(4) 0.1605(8) 0.080 Uiso 1 d R .
H8C H 1.0784(9) 0.8229(4) 0.0315(8) 0.080 Uiso 1 d R .
B1 B 0.7293(10) 0.8735(4) 0.2115(8) 0.042(2) Uani 1 d . .
B2 B 1.1625(8) 1.1169(4) 0.2757(7) 0.036(2) Uani 1 d . .
C10 C 0.7947(6) 0.8569(3) 0.3453(4) 0.052(2) Uani 1 d G .
C11 C 0.7282(6) 0.8780(3) 0.4204(6) 0.067(3) Uani 1 d G .
H11A H 0.6510(7) 0.9080(4) 0.3929(8) 0.080 Uiso 1 d G .
C12 C 0.7704(8) 0.8549(4) 0.5332(5) 0.100(4) Uani 1 d G .
H12A H 0.7222(11) 0.8690(5) 0.5835(7) 0.080 Uiso 1 d G .
C13 C 0.8822(9) 0.8114(4) 0.5730(4) 0.120(6) Uani 1 d G .
H13A H 0.9113(12) 0.7954(5) 0.6509(4) 0.080 Uiso 1 d G .
C14 C 0.9519(7) 0.7910(3) 0.5001(6) 0.109(4) Uani 1 d G .
H14A H 1.0291(8) 0.7609(4) 0.5276(9) 0.080 Uiso 1 d G .
C15 C 0.9098(6) 0.8141(3) 0.3873(6) 0.075(3) Uani 1 d G .
H15A H 0.9579(8) 0.8000(4) 0.3369(8) 0.080 Uiso 1 d G .
C20 C 1.2271(5) 1.0889(3) 0.4055(3) 0.039(2) Uani 1 d G .
C21 C 1.1894(5) 1.1207(2) 0.4910(4) 0.051(2) Uani 1 d G .
H21A H 1.1197(7) 1.1552(3) 0.4712(6) 0.080 Uiso 1 d G .
C22 C 1.2525(6) 1.1023(3) 0.6052(4) 0.062(3) Uani 1 d G .
H22A H 1.2265(9) 1.1242(4) 0.6643(5) 0.080 Uiso 1 d G .
C23 C 1.3533(6) 1.0523(3) 0.6340(3) 0.071(3) Uani 1 d G .
H23A H 1.3970(8) 1.0397(5) 0.7129(3) 0.080 Uiso 1 d G .
C24 C 1.3910(5) 1.0206(3) 0.5485(5) 0.063(3) Uani 1 d G .
H24A H 1.4607(6) 0.9861(4) 0.5684(7) 0.080 Uiso 1 d G .
C25 C 1.3279(5) 1.0389(3) 0.4343(4) 0.048(2) Uani 1 d G .
H25A H 1.3539(7) 1.0170(4) 0.3753(5) 0.080 Uiso 1 d G .
C30 C 1.2425(5) 1.1831(2) 0.2493(4) 0.038(2) Uani 1 d G .
C31 C 1.1804(5) 1.2233(3) 0.1532(4) 0.073(3) Uani 1 d G .
H31A H 1.0895(5) 1.2127(4) 0.1035(6) 0.080 Uiso 1 d G .
C32 C 1.2499(6) 1.2788(3) 0.1293(4) 0.101(4) Uani 1 d G .
H32A H 1.2070(8) 1.3065(4) 0.0629(6) 0.080 Uiso 1 d G .
C33 C 1.3815(6) 1.2941(2) 0.2013(5) 0.071(3) Uani 1 d G .
H33A H 1.4295(8) 1.3323(3) 0.1847(7) 0.080 Uiso 1 d G .
C34 C 1.4436(4) 1.2539(3) 0.2974(5) 0.054(2) Uani 1 d G .
H34A H 1.5345(5) 1.2644(4) 0.3471(6) 0.080 Uiso 1 d G .
C35 C 1.3725(5) 1.1988(2) 0.3192(4) 0.045(2) Uani 1 d G .
H35A H 1.4160(7) 1.1712(3) 0.3856(5) 0.080 Uiso 1 d G .
C40 C 0.6010(4) 0.8236(2) 0.1432(4) 0.040(2) Uani 1 d G .
C41 C 0.5045(5) 0.8443(2) 0.0403(4) 0.048(2) Uani 1 d G .
H41A H 0.5128(8) 0.8881(2) 0.0086(6) 0.080 Uiso 1 d G .
C42 C 0.3959(5) 0.8016(3) -0.0165(4) 0.062(2) Uani 1 d G .
H42A H 0.3293(6) 0.8160(4) -0.0876(4) 0.080 Uiso 1 d G .
C43 C 0.3838(5) 0.7382(3) 0.0295(5) 0.064(3) Uani 1 d G .
H43A H 0.3089(6) 0.7087(4) -0.0098(7) 0.080 Uiso 1 d G .
C44 C 0.4804(6) 0.7175(2) 0.1324(5) 0.071(3) Uani 1 d G .
H44A H 0.4720(9) 0.6737(2) 0.1642(7) 0.080 Uiso 1 d G .
C45 C 0.5889(5) 0.7602(3) 0.1893(4) 0.056(2) Uani 1 d G .
H45A H 0.6556(7) 0.7459(4) 0.2603(5) 0.080 Uiso 1 d G .
N5 N 1.0059(6) 0.9786(3) 0.3634(5) 0.033(2) Uani 1 d . .
C50 C 1.0453(8) 0.9660(4) 0.4599(7) 0.041(2) Uani 1 d . .
C51 C 1.0787(8) 0.9494(4) 0.5760(6) 0.048(2) Uani 1 d . .
C52 C 1.0030(9) 0.9782(4) 0.6380(6) 0.054(2) Uani 1 d . .
C53 C 0.8999(11) 1.0268(6) 0.5868(8) 0.074(3) Uani 1 d . .
N53 N 0.8201(11) 1.0675(6) 0.5483(8) 0.116(4) Uani 1 d . .
C54 C 1.0255(10) 0.9581(5) 0.7533(8) 0.077(3) Uani 1 d . .
N54 N 1.0408(10) 0.9432(6) 0.8455(7) 0.113(3) Uani 1 d . .
C55 C 1.1860(10) 0.9029(5) 0.6309(7) 0.059(2) Uani 1 d . .
N55 N 1.2716(9) 0.8666(5) 0.6759(7) 0.093(3) Uani 1 d . .
N6 N 0.8442(6) 1.0229(3) 0.0412(5) 0.035(2) Uani 1 d . .
C61 C 0.8747(8) 1.0804(4) -0.0040(7) 0.046(2) Uani 1 d . .
H61A H 0.9368(8) 1.1119(4) 0.0471(7) 0.080 Uiso 1 d R .
C62 C 0.8153(9) 1.0970(5) -0.1185(7) 0.056(2) Uani 1 d . .
H62A H 0.8409(9) 1.1379(5) -0.1491(7) 0.080 Uiso 1 d R .
C63 C 0.7200(9) 1.0550(5) -0.1902(7) 0.056(2) Uani 1 d . .
H63A H 0.6788(9) 1.0651(5) -0.2704(7) 0.080 Uiso 1 d R .
C64 C 0.6887(8) 0.9957(5) -0.1450(6) 0.059(2) Uani 1 d . .
H64A H 0.6228(8) 0.9642(5) -0.1923(6) 0.080 Uiso 1 d R .
C65 C 0.7515(8) 0.9823(4) -0.0300(6) 0.048(2) Uani 1 d . .
H65A H 0.7277(8) 0.9413(4) 0.0013(6) 0.080 Uiso 1 d R .
C1S C 0.5842(12) 0.2787(6) 0.6107(10) 0.106(4) Uani 1 d . .
H1SA H 0.5690(12) 0.2787(6) 0.6831(10) 0.080 Uiso 1 d R .
H1SB H 0.4971(12) 0.2746(6) 0.5510(10) 0.080 Uiso 1 d R .
Cl11 Cl 0.6576(4) 0.3544(2) 0.5916(3) 0.1234(12) Uani 1 d . .
Cl12 Cl 0.6836(4) 0.2080(2) 0.6029(3) 0.1310(13) Uani 1 d . .
C2S C 0.2969(13) 0.1249(8) 0.9781(9) 0.133(5) Uani 1 d . .
H2SA H 0.2724(13) 0.1106(8) 1.0429(9) 0.080 Uiso 1 d R .
H2SB H 0.3486(13) 0.1664(8) 0.9984(9) 0.080 Uiso 1 d R .
Cl21 Cl 0.1448(4) 0.1402(3) 0.8642(4) 0.153(2) Uani 1 d . .
Cl22 Cl 0.3958(5) 0.0618(2) 0.9478(3) 0.160(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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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'
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
N5 Fe N3 93.2(2) . . ?
N5 Fe N1 90.5(2) . . ?
N3 Fe N1 176.3(2) . . ?
N5 Fe N2 90.7(2) . . ?
N3 Fe N2 98.4(3) . . ?
N1 Fe N2 82.0(3) . . ?
N5 Fe N4 91.3(2) . . ?
N3 Fe N4 81.0(3) . . ?
N1 Fe N4 98.4(3) . . ?
N2 Fe N4 178.0(3) . . ?
N5 Fe N6 179.3(3) . . ?
N3 Fe N6 87.5(2) . . ?
N1 Fe N6 88.8(2) . . ?
N2 Fe N6 89.5(2) . . ?
N4 Fe N6 88.6(2) . . ?
C1 N1 O1 118.4(5) . . ?
C1 N1 Fe 116.0(5) . . ?
O1 N1 Fe 125.1(4) . . ?
C2 N2 O2 119.2(6) . . ?
C2 N2 Fe 115.9(5) . . ?
O2 N2 Fe 124.7(4) . . ?
C3 N3 O3 118.3(5) . . ?
C3 N3 Fe 117.8(5) . . ?
O3 N3 Fe 123.1(5) . . ?
C4 N4 O4 118.5(6) . . ?
C4 N4 Fe 117.5(5) . . ?
O4 N4 Fe 123.6(4) . . ?
N1 O1 B1 116.7(5) . . ?
N2 O2 B2 117.1(5) . . ?
N3 O3 B2 116.1(5) . . ?
N4 O4 B1 118.5(5) . . ?
N1 C1 C2 112.7(6) . . ?
N1 C1 C5 123.9(7) . . ?
C2 C1 C5 123.4(7) . . ?
N2 C2 C1 113.3(6) . . ?
N2 C2 C6 124.7(7) . . ?
C1 C2 C6 121.9(7) . . ?
N3 C3 C7 126.4(7) . . ?
N3 C3 C4 112.0(6) . . ?
C7 C3 C4 121.6(7) . . ?
N4 C4 C8 125.1(7) . . ?
N4 C4 C3 111.6(6) . . ?
C8 C4 C3 123.2(6) . . ?
O1 B1 O4 113.4(6) . . ?
O1 B1 C10 111.1(6) . . ?
O4 B1 C10 111.3(7) . . ?
O1 B1 C40 103.3(6) . . ?
O4 B1 C40 103.8(5) . . ?
C10 B1 C40 113.7(5) . . ?
O2 B2 O3 110.9(6) . . ?
O2 B2 C20 112.4(5) . . ?
O3 B2 C20 110.3(6) . . ?
O2 B2 C30 104.1(5) . . ?
O3 B2 C30 105.1(5) . . ?
C20 B2 C30 113.6(6) . . ?
C11 C10 C15 118.6 . . ?
C11 C10 B1 119.8(5) . . ?
C15 C10 B1 121.1(5) . . ?
C12 C11 C10 120.9 . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C10 120.5 . . ?
C25 C20 C21 120.0 . . ?
C25 C20 B2 121.3(4) . . ?
C21 C20 B2 118.4(4) . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C20 C25 C24 120.0 . . ?
C35 C30 C31 119.2 . . ?
C35 C30 B2 120.8(4) . . ?
C31 C30 B2 120.0(4) . . ?
C32 C31 C30 120.0 . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C35 C34 C33 118.9 . . ?
C30 C35 C34 121.8 . . ?
C41 C40 C45 120.0 . . ?
C41 C40 B1 120.5(4) . . ?
C45 C40 B1 119.5(4) . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C40 120.0 . . ?
C50 N5 Fe 175.7(6) . . ?
N5 C50 C51 174.0(8) . . ?
C52 C51 C50 118.8(7) . . ?
C52 C51 C55 119.6(7) . . ?
C50 C51 C55 121.6(7) . . ?
C51 C52 C53 120.7(7) . . ?
C51 C52 C54 120.5(8) . . ?
C53 C52 C54 118.8(8) . . ?
N53 C53 C52 177.5(12) . . ?
N54 C54 C52 178.1(11) . . ?
N55 C55 C51 178.9(10) . . ?
C65 N6 C61 116.5(6) . . ?
C65 N6 Fe 121.3(5) . . ?
C61 N6 Fe 122.1(5) . . ?
N6 C61 C62 122.6(7) . . ?
C63 C62 C61 120.2(8) . . ?
C62 C63 C64 117.8(8) . . ?
C63 C64 C65 119.1(8) . . ?
N6 C65 C64 123.9(7) . . ?
Cl11 C1S Cl12 112.4(6) . . ?
Cl22 C2S Cl21 112.9(7) . . ?
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
Fe N5 1.850(6) . ?
Fe N3 1.890(5) . ?
Fe N1 1.890(5) . ?
Fe N2 1.898(6) . ?
Fe N4 1.900(6) . ?
Fe N6 2.018(5) . ?
N1 C1 1.311(9) . ?
N1 O1 1.353(7) . ?
N2 C2 1.299(8) . ?
N2 O2 1.362(7) . ?
N3 C3 1.280(8) . ?
N3 O3 1.375(7) . ?
N4 C4 1.284(8) . ?
N4 O4 1.372(7) . ?
O1 B1 1.533(10) . ?
O2 B2 1.535(9) . ?
O3 B2 1.556(9) . ?
O4 B1 1.543(9) . ?
C1 C2 1.464(10) . ?
C1 C5 1.469(10) . ?
C2 C6 1.481(10) . ?
C3 C7 1.481(10) . ?
C3 C4 1.511(10) . ?
C4 C8 1.459(10) . ?
B1 C10 1.597(10) . ?
B1 C40 1.640(10) . ?
B2 C20 1.615(9) . ?
B2 C30 1.630(9) . ?
C10 C11 1.39 . ?
C10 C15 1.41 . ?
C11 C12 1.39 . ?
C12 C13 1.39 . ?
C13 C14 1.39 . ?
C14 C15 1.39 . ?
C20 C25 1.39 . ?
C20 C21 1.39 . ?
C21 C22 1.39 . ?
C22 C23 1.39 . ?
C23 C24 1.39 . ?
C24 C25 1.39 . ?
C30 C35 1.37 . ?
C30 C31 1.39 . ?
C31 C32 1.39 . ?
C32 C33 1.39 . ?
C33 C34 1.39 . ?
C34 C35 1.38 . ?
C40 C41 1.39 . ?
C40 C45 1.39 . ?
C41 C42 1.39 . ?
C42 C43 1.39 . ?
C43 C44 1.39 . ?
C44 C45 1.39 . ?
N5 C50 1.151(8) . ?
C50 C51 1.397(10) . ?
C51 C52 1.388(10) . ?
C51 C55 1.424(12) . ?
C52 C53 1.413(13) . ?
C52 C54 1.422(11) . ?
C53 N53 1.133(12) . ?
C54 N54 1.134(10) . ?
C55 N55 1.128(10) . ?
N6 C65 1.329(8) . ?
N6 C61 1.342(8) . ?
C61 C62 1.380(10) . ?
C62 C63 1.361(11) . ?
C63 C64 1.374(11) . ?
C64 C65 1.377(10) . ?
C1S Cl11 1.720(11) . ?
C1S Cl12 1.749(11) . ?
C2S Cl22 1.726(13) . ?
C2S Cl21 1.753(12) . ?
