#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307569.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_4307569
loop_
_publ_author_name
'Wen Zhang'
'Fei Zhao'
'Tao Liu'
'Mei Yuan'
'Zhe-Ming Wang'
'Song Gao'
_publ_section_title
;
Spin Crossover in a Series of Iron(II) Complexes of
2-(2-Alkyl-2H-tetrazol-5-yl)-1,10-phenanthroline: Effects of Alkyl Side
Chain, Solvent, and Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2541
_journal_page_last               2555
_journal_paper_doi               10.1021/ic062062h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C29 H24 Cl2 Fe N12 O9'
_chemical_formula_weight         811.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 113.8565(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7302(4)
_cell_length_b                   10.9490(2)
_cell_length_c                   17.1696(3)
_cell_measurement_reflns_used    30508
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     3392.18(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0923
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50800
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7600
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0885P)²+1.3761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                4019
_reflns_number_total             7600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062062hsi20061026_105250_04.cif
_cod_data_source_block           1a
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307569
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Fe1 Fe 0.5000 0.07108(7) 0.2500 0.0357(2) Uani 1 2 d S . .
Fe2 Fe 0.0000 0.45699(7) -0.2500 0.0348(2) Uani 1 2 d S . .
N1 N 0.43461(17) 0.1991(3) 0.17249(19) 0.0412(8) Uani 1 1 d . . .
N2 N 0.54122(17) 0.0730(3) 0.16660(18) 0.0373(7) Uani 1 1 d . . .
N3 N 0.57835(17) -0.0566(3) 0.29470(18) 0.0381(8) Uani 1 1 d . . .
N4 N 0.60539(19) -0.1331(3) 0.35954(19) 0.0461(8) Uani 1 1 d . . .
N5 N 0.66885(19) -0.1598(3) 0.2787(2) 0.0503(9) Uani 1 1 d . . .
N6 N 0.6586(2) -0.1913(3) 0.3476(2) 0.0524(9) Uani 1 1 d . . .
N7 N 0.06781(17) 0.3299(3) -0.26269(19) 0.0396(8) Uani 1 1 d . . .
N8 N -0.03947(17) 0.4499(3) -0.37146(18) 0.0373(7) Uani 1 1 d . . .
N9 N -0.07796(17) 0.5867(3) -0.28273(19) 0.0393(8) Uani 1 1 d . . .
N10 N -0.10082(19) 0.6728(3) -0.2451(2) 0.0488(9) Uani 1 1 d . . .
N11 N -0.1514(2) 0.7329(3) -0.3087(2) 0.0566(10) Uani 1 1 d . . .
N12 N -0.1629(2) 0.6941(3) -0.3859(2) 0.0537(9) Uani 1 1 d . . .
C1 C 0.3781(2) 0.2622(4) 0.1745(3) 0.0512(11) Uani 1 1 d . . .
H1 H 0.3640 0.2491 0.2194 0.061 Uiso 1 1 calc R . .
C2 C 0.3386(3) 0.3477(4) 0.1120(3) 0.0639(13) Uani 1 1 d . . .
H2 H 0.2993 0.3899 0.1164 0.077 Uiso 1 1 calc R . .
C3 C 0.3568(3) 0.3698(4) 0.0449(3) 0.0645(13) Uani 1 1 d . . .
H3 H 0.3300 0.4259 0.0031 0.077 Uiso 1 1 calc R . .
C4 C 0.4172(3) 0.3061(4) 0.0399(3) 0.0550(11) Uani 1 1 d . . .
C5 C 0.4430(3) 0.3174(5) -0.0263(3) 0.0763(16) Uani 1 1 d . . .
H5 H 0.4193 0.3720 -0.0705 0.092 Uiso 1 1 calc R . .
C6 C 0.5006(3) 0.2515(5) -0.0272(3) 0.0722(15) Uani 1 1 d . . .
H6 H 0.5165 0.2639 -0.0707 0.087 Uiso 1 1 calc R . .
C7 C 0.5374(2) 0.1635(4) 0.0372(2) 0.0524(11) Uani 1 1 d . . .
C8 C 0.5961(3) 0.0859(4) 0.0434(3) 0.0586(12) Uani 1 1 d . . .
H8 H 0.6150 0.0895 0.0019 0.070 Uiso 1 1 calc R . .
C9 C 0.6257(2) 0.0056(4) 0.1088(3) 0.0529(11) Uani 1 1 d . . .
H9 H 0.6646 -0.0453 0.1124 0.064 Uiso 1 1 calc R . .
C10 C 0.5967(2) 0.0009(4) 0.1705(2) 0.0396(9) Uani 1 1 d . . .
C12 C 0.4526(2) 0.2226(4) 0.1044(2) 0.0449(10) Uani 1 1 d . . .
C11 C 0.5119(2) 0.1527(4) 0.1019(2) 0.0415(10) Uani 1 1 d . . .
C13 C 0.6178(2) -0.0759(4) 0.2464(2) 0.0402(9) Uani 1 1 d . . .
C14 C 0.7048(3) -0.2825(5) 0.4081(3) 0.0881(18) Uani 1 1 d . . .
H14A H 0.7401 -0.3150 0.3882 0.132 Uiso 1 1 calc R . .
H14B H 0.6740 -0.3473 0.4131 0.132 Uiso 1 1 calc R . .
H14C H 0.7306 -0.2449 0.4627 0.132 Uiso 1 1 calc R . .
C15 C 0.1268(2) 0.2728(4) -0.2057(3) 0.0474(10) Uani 1 1 d . . .
H15 H 0.1413 0.2906 -0.1482 0.057 Uiso 1 1 calc R . .
C16 C 0.1670(3) 0.1877(4) -0.2294(3) 0.0613(12) Uani 1 1 d . . .
H16 H 0.2082 0.1512 -0.1875 0.074 Uiso 1 1 calc R . .
C17 C 0.1479(2) 0.1563(4) -0.3119(3) 0.0577(12) Uani 1 1 d . . .
H17 H 0.1750 0.0982 -0.3267 0.069 Uiso 1 1 calc R . .
C18 C 0.0864(2) 0.2135(4) -0.3743(3) 0.0496(11) Uani 1 1 d . . .
C19 C 0.0575(3) 0.1903(4) -0.4650(3) 0.0623(13) Uani 1 1 d . . .
H19 H 0.0804 0.1316 -0.4852 0.075 Uiso 1 1 calc R . .
C20 C -0.0013(3) 0.2509(4) -0.5209(3) 0.0586(12) Uani 1 1 d . . .
H20 H -0.0182 0.2326 -0.5786 0.070 Uiso 1 1 calc R . .
C21 C -0.0388(2) 0.3430(4) -0.4940(2) 0.0457(10) Uani 1 1 d . . .
C22 C -0.0989(2) 0.4142(4) -0.5457(3) 0.0534(11) Uani 1 1 d . . .
H22 H -0.1192 0.4027 -0.6044 0.064 Uiso 1 1 calc R . .
C23 C -0.1282(2) 0.5015(4) -0.5105(2) 0.0525(11) Uani 1 1 d . . .
H23 H -0.1684 0.5487 -0.5449 0.063 Uiso 1 1 calc R . .
C24 C -0.0967(2) 0.5183(4) -0.4221(2) 0.0407(9) Uani 1 1 d . . .
C26 C 0.0494(2) 0.2999(3) -0.3465(2) 0.0384(9) Uani 1 1 d . . .
C25 C -0.0113(2) 0.3643(4) -0.4065(2) 0.0401(9) Uani 1 1 d . . .
C27 C -0.1159(2) 0.6016(4) -0.3678(2) 0.0414(9) Uani 1 1 d . . .
C28 C -0.1906(3) 0.8378(5) -0.2933(4) 0.0890(18) Uani 1 1 d . . .
H28A H -0.2251 0.8696 -0.3467 0.134 Uiso 1 1 calc R . .
H28B H -0.1555 0.9000 -0.2633 0.134 Uiso 1 1 calc R . .
H28C H -0.2169 0.8122 -0.2597 0.134 Uiso 1 1 calc R . .
C30 C -0.4594(8) 0.3571(12) -0.2641(10) 0.101(4) Uani 0.50 1 d P . .
C29 C 0.9654(11) -0.0916(16) 0.6772(11) 0.131(6) Uani 0.50 1 d P . .
Cl1 Cl 0.78841(8) 0.06936(13) 0.48791(9) 0.0720(4) Uani 1 1 d . . .
O1 O 0.8373(6) -0.0147(10) 0.5339(6) 0.305(7) Uani 1 1 d . . .
O2 O 0.8193(4) 0.1827(7) 0.5078(4) 0.203(3) Uani 1 1 d . . .
O3 O 0.7296(3) 0.0784(7) 0.5103(4) 0.183(3) Uani 1 1 d . . .
O4 O 0.7676(4) 0.0559(6) 0.4017(3) 0.172(3) Uani 1 1 d . . .
Cl2 Cl -0.28744(9) 0.52096(17) -0.29115(10) 0.0893(5) Uani 0.678(15) 1 d PD A 1
O5 O -0.3391(6) 0.4389(11) -0.2810(7) 0.134(4) Uani 0.678(15) 1 d PD A 1
O6 O -0.2596(7) 0.4637(13) -0.3455(6) 0.144(5) Uani 0.678(15) 1 d PD A 1
O7 O -0.3287(9) 0.6226(11) -0.3348(10) 0.236(8) Uani 0.678(15) 1 d PD A 1
O8 O -0.2351(6) 0.550(2) -0.2160(6) 0.264(12) Uani 0.678(15) 1 d PD A 1
Cl2' Cl -0.28744(9) 0.52096(17) -0.29115(10) 0.0893(5) Uani 0.322(15) 1 d PD A
2
O5' O -0.3576(7) 0.5002(19) -0.3027(11) 0.089(6) Uani 0.322(15) 1 d PDU A 2
O6' O -0.2693(9) 0.6402(10) -0.2602(11) 0.084(6) Uani 0.322(15) 1 d PDU A 2
O7' O -0.2355(11) 0.4494(15) -0.2174(12) 0.139(9) Uani 0.322(15) 1 d PDU A 2
O8' O -0.2690(12) 0.507(2) -0.3583(11) 0.097(7) Uani 0.322(15) 1 d PDU A 2
O10 O -0.5000 0.4313(13) -0.2500 0.245(6) Uani 1 2 d S . .
O9 O 1.0000 -0.0279(14) 0.7500 0.342(12) Uani 1 2 d S . .
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'
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
N2 Fe1 N2 178.73(19) . 2_655 ?
N2 Fe1 N3 102.59(12) . 2_655 ?
N2 Fe1 N3 78.32(12) 2_655 2_655 ?
N2 Fe1 N3 78.32(12) . . ?
N2 Fe1 N3 102.59(12) 2_655 . ?
N3 Fe1 N3 90.95(18) 2_655 . ?
N2 Fe1 N1 97.77(13) . 2_655 ?
N2 Fe1 N1 81.33(12) 2_655 2_655 ?
N3 Fe1 N1 159.63(12) 2_655 2_655 ?
N3 Fe1 N1 92.51(13) . 2_655 ?
N2 Fe1 N1 81.33(12) . . ?
N2 Fe1 N1 97.77(13) 2_655 . ?
N3 Fe1 N1 92.51(13) 2_655 . ?
N3 Fe1 N1 159.63(12) . . ?
N1 Fe1 N1 91.19(18) 2_655 . ?
N8 Fe2 N8 175.37(19) . 2_554 ?
N8 Fe2 N9 105.26(12) . 2_554 ?
N8 Fe2 N9 78.13(13) 2_554 2_554 ?
N8 Fe2 N9 78.13(13) . . ?
N8 Fe2 N9 105.26(12) 2_554 . ?
N9 Fe2 N9 89.52(18) 2_554 . ?
N8 Fe2 N7 95.48(12) . 2_554 ?
N8 Fe2 N7 81.28(13) 2_554 2_554 ?
N9 Fe2 N7 159.18(12) 2_554 2_554 ?
N9 Fe2 N7 93.00(13) . 2_554 ?
N8 Fe2 N7 81.28(13) . . ?
N8 Fe2 N7 95.48(12) 2_554 . ?
N9 Fe2 N7 93.00(13) 2_554 . ?
N9 Fe2 N7 159.18(12) . . ?
N7 Fe2 N7 91.95(17) 2_554 . ?
C1 N1 C12 115.7(3) . . ?
C1 N1 Fe1 132.1(3) . . ?
C12 N1 Fe1 112.2(2) . . ?
C10 N2 C11 119.8(3) . . ?
C10 N2 Fe1 123.1(2) . . ?
C11 N2 Fe1 117.0(2) . . ?
N4 N3 C13 106.2(3) . . ?
N4 N3 Fe1 139.1(2) . . ?
C13 N3 Fe1 114.8(3) . . ?
N6 N4 N3 104.6(3) . . ?
C13 N5 N6 101.0(3) . . ?
N4 N6 N5 115.7(3) . . ?
N4 N6 C14 121.9(4) . . ?
N5 N6 C14 122.4(4) . . ?
C15 N7 C26 116.0(3) . . ?
C15 N7 Fe2 131.9(3) . . ?
C26 N7 Fe2 112.0(2) . . ?
C24 N8 C25 119.3(3) . . ?
C24 N8 Fe2 123.4(2) . . ?
C25 N8 Fe2 117.1(2) . . ?
N10 N9 C27 107.0(3) . . ?
N10 N9 Fe2 138.2(3) . . ?
C27 N9 Fe2 114.5(2) . . ?
N11 N10 N9 104.2(3) . . ?
N10 N11 N12 115.8(3) . . ?
N10 N11 C28 121.3(4) . . ?
N12 N11 C28 122.9(4) . . ?
N11 N12 C27 101.0(3) . . ?
N1 C1 C2 122.9(4) . . ?
C3 C2 C1 120.8(4) . . ?
C2 C3 C4 118.9(4) . . ?
C12 C4 C3 116.2(4) . . ?
C12 C4 C5 117.8(4) . . ?
C3 C4 C5 126.0(4) . . ?
C6 C5 C4 122.4(4) . . ?
C5 C6 C7 121.3(4) . . ?
C11 C7 C8 116.0(4) . . ?
C11 C7 C6 116.1(4) . . ?
C8 C7 C6 127.9(4) . . ?
C9 C8 C7 121.4(4) . . ?
C8 C9 C10 118.7(4) . . ?
N2 C10 C9 121.5(4) . . ?
N2 C10 C13 108.6(3) . . ?
C9 C10 C13 129.9(4) . . ?
N1 C12 C4 125.6(4) . . ?
N1 C12 C11 115.1(3) . . ?
C4 C12 C11 119.3(4) . . ?
N2 C11 C7 122.6(4) . . ?
N2 C11 C12 114.3(3) . . ?
C7 C11 C12 123.1(4) . . ?
N5 C13 N3 112.5(3) . . ?
N5 C13 C10 132.3(3) . . ?
N3 C13 C10 115.2(3) . . ?
N7 C15 C16 122.1(4) . . ?
C17 C16 C15 121.8(4) . . ?
C16 C17 C18 118.4(4) . . ?
C26 C18 C17 117.0(4) . . ?
C26 C18 C19 117.1(4) . . ?
C17 C18 C19 125.9(4) . . ?
C20 C19 C18 122.1(4) . . ?
C19 C20 C21 121.8(4) . . ?
C25 C21 C22 116.9(4) . . ?
C25 C21 C20 116.0(4) . . ?
C22 C21 C20 127.1(4) . . ?
C23 C22 C21 120.5(4) . . ?
C22 C23 C24 119.1(4) . . ?
N8 C24 C23 121.3(4) . . ?
N8 C24 C27 107.6(3) . . ?
C23 C24 C27 131.2(4) . . ?
N7 C26 C18 124.7(4) . . ?
N7 C26 C25 115.6(3) . . ?
C18 C26 C25 119.7(3) . . ?
N8 C25 C21 123.0(4) . . ?
N8 C25 C26 113.7(3) . . ?
C21 C25 C26 123.3(4) . . ?
N12 C27 N9 112.0(3) . . ?
N12 C27 C24 131.8(4) . . ?
N9 C27 C24 116.2(3) . . ?
O10 C30 C30 41.3(9) . 2_454 ?
O1 Cl1 O2 109.7(7) . . ?
O1 Cl1 O3 112.0(5) . . ?
O2 Cl1 O3 102.1(5) . . ?
O1 Cl1 O4 113.1(5) . . ?
O2 Cl1 O4 106.0(4) . . ?
O3 Cl1 O4 113.2(4) . . ?
O8 Cl2 O7 112.7(9) . . ?
O8 Cl2 O6 113.1(8) . . ?
O7 Cl2 O6 107.3(7) . . ?
O8 Cl2 O5 110.4(7) . . ?
O7 Cl2 O5 106.1(7) . . ?
O6 Cl2 O5 106.9(7) . . ?
C30 O10 C30 97.4(18) . 2_454 ?
C29 O9 C29 118(2) . 2_756 ?
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
Fe1 N2 1.912(3) . ?
Fe1 N2 1.912(3) 2_655 ?
Fe1 N3 1.993(3) 2_655 ?
Fe1 N3 1.993(3) . ?
Fe1 N1 2.003(3) 2_655 ?
Fe1 N1 2.003(3) . ?
Fe2 N8 1.910(3) . ?
Fe2 N8 1.910(3) 2_554 ?
Fe2 N9 2.000(3) 2_554 ?
Fe2 N9 2.000(3) . ?
Fe2 N7 2.002(3) 2_554 ?
Fe2 N7 2.002(3) . ?
N1 C1 1.324(5) . ?
N1 C12 1.377(4) . ?
N2 C10 1.329(5) . ?
N2 C11 1.345(5) . ?
N3 N4 1.321(4) . ?
N3 C13 1.363(4) . ?
N4 N6 1.313(4) . ?
N5 C13 1.309(5) . ?
N5 N6 1.325(4) . ?
N6 C14 1.463(5) . ?
N7 C15 1.335(5) . ?
N7 C26 1.374(4) . ?
N8 C24 1.341(5) . ?
N8 C25 1.350(5) . ?
N9 N10 1.322(4) . ?
N9 C27 1.355(5) . ?
N10 N11 1.319(5) . ?
N11 N12 1.322(5) . ?
N11 C28 1.467(5) . ?
N12 C27 1.322(5) . ?
C1 C2 1.399(6) . ?
C2 C3 1.361(6) . ?
C3 C4 1.413(6) . ?
C4 C12 1.387(5) . ?
C4 C5 1.426(6) . ?
C5 C6 1.351(7) . ?
C6 C7 1.424(6) . ?
C7 C11 1.398(5) . ?
C7 C8 1.405(6) . ?
C8 C9 1.358(6) . ?
C9 C10 1.394(5) . ?
C10 C13 1.463(5) . ?
C12 C11 1.413(5) . ?
C15 C16 1.388(6) . ?
C16 C17 1.355(6) . ?
C17 C18 1.401(6) . ?
C18 C26 1.393(5) . ?
C18 C19 1.447(6) . ?
C19 C20 1.345(6) . ?
C20 C21 1.433(6) . ?
C21 C25 1.395(5) . ?
C21 C22 1.396(6) . ?
C22 C23 1.378(6) . ?
C23 C24 1.399(5) . ?
C24 C27 1.460(5) . ?
C26 C25 1.412(5) . ?
C30 O10 1.233(13) . ?
C30 C30 1.85(2) 2_454 ?
C29 O9 1.351(14) . ?
Cl1 O1 1.336(7) . ?
Cl1 O2 1.364(6) . ?
Cl1 O3 1.365(5) . ?
Cl1 O4 1.374(5) . ?
Cl2 O8 1.325(7) . ?
Cl2 O7 1.404(9) . ?
Cl2 O6 1.406(8) . ?
Cl2 O5 1.421(8) . ?
O10 C30 1.233(13) 2_454 ?
O9 C29 1.351(14) 2_756 ?
