#------------------------------------------------------------------------------
#$Date: 2019-10-04 10:18:59 +0300 (Fri, 04 Oct 2019) $
#$Revision: 219093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/43/7234366.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_7234366
loop_
_publ_author_name
'Laurynas Pukenas'
'Florence Benn'
'Edmund Lovell'
'Amedeo Santoro'
'Laurence J. Kershaw Cook'
'Malcolm A. Halcrow'
'Stephen D. Evans'
_publ_section_title
;
 Bead-like structures and self-assembled monolayers from
 2,6-dipyrazolylpyridines and their iron(ii) complexes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7890
_journal_page_last               7896
_journal_paper_doi               10.1039/C5TC01233C
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C30 H32 Fe N12 S2, 2[Cl O4], 0.33[H2 O]'
_chemical_formula_sum            'C30 H32.66 Cl2 Fe N12 O8.33 S2'
_chemical_formula_weight         885.49
_chemical_name_systematic
;     
Bis[2,6-di(pyrazol-1-yl)-4-(thiomorpholin-1-yl)pyridine]iron(II) 
diperchlorate hydrate (1/0.33)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.594(4)
_cell_angle_beta                 68.230(5)
_cell_angle_gamma                65.418(5)
_cell_formula_units_Z            2
_cell_length_a                   11.5334(6)
_cell_length_b                   13.2237(7)
_cell_length_c                   14.0842(8)
_cell_measurement_reflns_used    4850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      3.30
_cell_volume                     1806.4(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21938
_diffrn_reflns_theta_full        29.70
_diffrn_reflns_theta_max         29.70
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             911
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: nitromethane-diethyl ether'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         8768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0318P)²+0.2723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                6122
_reflns_number_total             8768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7890.cif
_cod_data_source_block           as148226
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1806.40(17)
_cod_database_code               7234366
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_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 0.85767(4) 0.28789(3) 0.25305(3) 0.01288(11) Uani 1 1 d . . .
N2 N 0.8530(2) 0.16510(19) 0.35857(18) 0.0137(5) Uani 1 1 d . . .
C3 C 0.8607(3) 0.1759(2) 0.4492(2) 0.0128(6) Uani 1 1 d . . .
C4 C 0.8351(3) 0.1122(2) 0.5285(2) 0.0153(6) Uani 1 1 d . . .
H4 H 0.8423 0.1244 0.5913 0.018 Uiso 1 1 calc R . .
C5 C 0.7969(3) 0.0264(2) 0.5137(2) 0.0153(6) Uani 1 1 d . . .
C6 C 0.7844(3) 0.0161(2) 0.4190(2) 0.0165(6) Uani 1 1 d . . .
H6 H 0.7551 -0.0372 0.4065 0.020 Uiso 1 1 calc R . .
C7 C 0.8157(3) 0.0852(2) 0.3461(2) 0.0137(6) Uani 1 1 d . . .
N8 N 0.9029(2) 0.26171(19) 0.45374(18) 0.0138(5) Uani 1 1 d . . .
N9 N 0.9177(2) 0.32588(19) 0.37293(18) 0.0140(5) Uani 1 1 d . . .
C10 C 0.9604(3) 0.3953(2) 0.3983(2) 0.0165(6) Uani 1 1 d . . .
H10 H 0.9785 0.4514 0.3572 0.020 Uiso 1 1 calc R . .
C11 C 0.9753(3) 0.3754(2) 0.4931(2) 0.0189(7) Uani 1 1 d . . .
H11 H 1.0053 0.4134 0.5269 0.023 Uiso 1 1 calc R . .
C12 C 0.9379(3) 0.2900(2) 0.5267(2) 0.0183(7) Uani 1 1 d . . .
H12 H 0.9364 0.2567 0.5892 0.022 Uiso 1 1 calc R . .
N13 N 0.8149(2) 0.0782(2) 0.24704(18) 0.0145(5) Uani 1 1 d . . .
N14 N 0.8429(2) 0.1560(2) 0.18258(18) 0.0155(5) Uani 1 1 d . . .
C15 C 0.8495(3) 0.1237(2) 0.0934(2) 0.0172(6) Uani 1 1 d . . .
H15 H 0.8678 0.1616 0.0334 0.021 Uiso 1 1 calc R . .
C16 C 0.8264(3) 0.0277(3) 0.0977(2) 0.0196(7) Uani 1 1 d . . .
H16 H 0.8251 -0.0103 0.0437 0.023 Uiso 1 1 calc R . .
C17 C 0.8060(3) -0.0001(3) 0.1963(2) 0.0186(7) Uani 1 1 d . . .
H17 H 0.7888 -0.0625 0.2242 0.022 Uiso 1 1 calc R . .
N18 N 0.7798(2) -0.0455(2) 0.58709(18) 0.0185(6) Uani 1 1 d . . .
C19 C 0.7847(3) -0.0299(3) 0.6868(2) 0.0180(7) Uani 1 1 d . . .
H19A H 0.8429 0.0101 0.6798 0.022 Uiso 1 1 calc R . .
H19B H 0.8266 -0.1037 0.7109 0.022 Uiso 1 1 calc R . .
C20 C 0.6410(3) 0.0365(2) 0.7655(2) 0.0225(7) Uani 1 1 d . . .
H20A H 0.5968 0.1086 0.7398 0.027 Uiso 1 1 calc R . .
H20B H 0.6473 0.0524 0.8305 0.027 Uiso 1 1 calc R . .
S21 S 0.53773(8) -0.04189(7) 0.78888(6) 0.0245(2) Uani 1 1 d . . .
C22 C 0.5615(3) -0.0678(3) 0.6568(2) 0.0229(7) Uani 1 1 d . . .
H22A H 0.5194 -0.1187 0.6539 0.028 Uiso 1 1 calc R . .
H22B H 0.5137 0.0035 0.6316 0.028 Uiso 1 1 calc R . .
C23 C 0.7128(3) -0.1192(2) 0.5869(2) 0.0208(7) Uani 1 1 d . . .
H23A H 0.7601 -0.1920 0.6103 0.025 Uiso 1 1 calc R . .
H23B H 0.7211 -0.1329 0.5160 0.025 Uiso 1 1 calc R . .
N24 N 0.8047(2) 0.41343(19) 0.15567(18) 0.0131(5) Uani 1 1 d . . .
C25 C 0.6764(3) 0.4928(2) 0.1801(2) 0.0144(6) Uani 1 1 d . . .
C26 C 0.6304(3) 0.5682(2) 0.1158(2) 0.0161(6) Uani 1 1 d . . .
H26 H 0.5385 0.6238 0.1387 0.019 Uiso 1 1 calc R . .
C27 C 0.7241(3) 0.5610(2) 0.0135(2) 0.0163(6) Uani 1 1 d . . .
C28 C 0.8587(3) 0.4752(2) -0.0140(2) 0.0174(7) Uani 1 1 d . . .
H28 H 0.9250 0.4655 -0.0815 0.021 Uiso 1 1 calc R . .
C29 C 0.8909(3) 0.4070(2) 0.0582(2) 0.0145(6) Uani 1 1 d . . .
N30 N 0.5899(2) 0.48794(19) 0.28088(17) 0.0132(5) Uani 1 1 d . . .
N31 N 0.6402(2) 0.39645(19) 0.33025(18) 0.0136(5) Uani 1 1 d . . .
C32 C 0.5316(3) 0.4018(2) 0.4123(2) 0.0172(7) Uani 1 1 d . . .
H32 H 0.5345 0.3488 0.4618 0.021 Uiso 1 1 calc R . .
C33 C 0.4129(3) 0.4952(3) 0.4163(2) 0.0192(7) Uani 1 1 d . . .
H33 H 0.3233 0.5171 0.4675 0.023 Uiso 1 1 calc R . .
C34 C 0.4522(3) 0.5485(3) 0.3318(2) 0.0194(7) Uani 1 1 d . . .
H34 H 0.3948 0.6149 0.3121 0.023 Uiso 1 1 calc R . .
N35 N 1.0227(2) 0.3179(2) 0.03799(18) 0.0154(5) Uani 1 1 d . . .
N36 N 1.0488(2) 0.2579(2) 0.11662(18) 0.0160(5) Uani 1 1 d . . .
C37 C 1.1765(3) 0.1803(3) 0.0728(2) 0.0212(7) Uani 1 1 d . . .
H37 H 1.2240 0.1252 0.1086 0.025 Uiso 1 1 calc R . .
C38 C 1.2326(3) 0.1897(3) -0.0327(2) 0.0223(7) Uani 1 1 d . . .
H38 H 1.3216 0.1441 -0.0802 0.027 Uiso 1 1 calc R . .
C39 C 1.1318(3) 0.2782(3) -0.0523(2) 0.0205(7) Uani 1 1 d . . .
H39 H 1.1369 0.3069 -0.1169 0.025 Uiso 1 1 calc R . .
N40 N 0.6868(3) 0.6340(2) -0.05336(19) 0.0208(6) Uani 1 1 d . . .
C41 C 0.5492(3) 0.7237(3) -0.0261(2) 0.0240(7) Uani 1 1 d . . .
H41A H 0.5557 0.7909 -0.0593 0.029 Uiso 1 1 calc R . .
H41B H 0.5076 0.7427 0.0491 0.029 Uiso 1 1 calc R . .
C42 C 0.4575(3) 0.6916(3) -0.0589(2) 0.0257(8) Uani 1 1 d . . .
H42A H 0.3636 0.7524 -0.0347 0.031 Uiso 1 1 calc R . .
H42B H 0.4521 0.6236 -0.0268 0.031 Uiso 1 1 calc R . .
S43 S 0.52196(9) 0.66557(7) -0.19694(6) 0.0269(2) Uani 1 1 d . . .
C44 C 0.6968(3) 0.5682(3) -0.2158(2) 0.0248(7) Uani 1 1 d . . .
H44A H 0.6965 0.4974 -0.1874 0.030 Uiso 1 1 calc R . .
H44B H 0.7524 0.5515 -0.2903 0.030 Uiso 1 1 calc R . .
C45 C 0.7627(3) 0.6128(3) -0.1652(2) 0.0260(8) Uani 1 1 d . . .
H45A H 0.8588 0.5582 -0.1800 0.031 Uiso 1 1 calc R . .
H45B H 0.7644 0.6831 -0.1940 0.031 Uiso 1 1 calc R . .
Cl46 Cl 0.16867(7) 0.80771(6) 0.18263(6) 0.02124(18) Uani 1 1 d . . .
O47 O 0.1884(2) 0.89590(19) 0.12167(17) 0.0294(6) Uani 1 1 d . . .
O48 O 0.1393(3) 0.7394(2) 0.12858(18) 0.0348(6) Uani 1 1 d . . .
O49 O 0.2909(2) 0.7407(2) 0.20284(19) 0.0376(6) Uani 1 1 d . . .
O50 O 0.0567(2) 0.8557(2) 0.27945(17) 0.0322(6) Uani 1 1 d . . .
Cl51A Cl 0.72895(14) 0.69802(10) 0.35002(9) 0.0257(3) Uani 0.67 1 d P A 1
O52A O 0.8406(4) 0.6145(3) 0.2689(3) 0.0495(11) Uani 0.67 1 d P A 1
O53A O 0.7379(4) 0.6648(3) 0.4464(3) 0.0388(10) Uani 0.67 1 d P A 1
O54A O 0.7247(9) 0.8064(8) 0.3338(8) 0.0336(18) Uani 0.67 1 d P A 1
O55A O 0.5990(5) 0.7080(5) 0.3498(4) 0.0660(14) Uani 0.67 1 d P A 1
Cl51B Cl 0.6365(3) 0.7468(2) 0.36689(19) 0.0205(5) Uiso 0.33 1 d P B 2
O52B O 0.6081(9) 0.7420(7) 0.2792(7) 0.047(2) Uiso 0.33 1 d P B 2
O53B O 0.5161(8) 0.8076(7) 0.4511(6) 0.044(2) Uiso 0.33 1 d P B 2
O54B O 0.7514(19) 0.798(2) 0.3395(17) 0.028(4) Uiso 0.33 1 d P B 2
O55B O 0.7058(7) 0.6345(7) 0.3913(6) 0.0344(18) Uiso 0.33 1 d P B 2
O56 O 1.0005(7) 0.6143(6) 0.2652(5) 0.0279(16) Uiso 0.33 1 d P . .
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'
S S 0.1246 0.1234 '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
N24 Fe1 N2 163.22(9) . .
N24 Fe1 N14 99.27(9) . .
N2 Fe1 N14 72.63(9) . .
N24 Fe1 N31 72.98(9) . .
N2 Fe1 N31 93.65(9) . .
N14 Fe1 N31 100.22(9) . .
N24 Fe1 N9 117.23(9) . .
N2 Fe1 N9 72.93(9) . .
N14 Fe1 N9 143.31(9) . .
N31 Fe1 N9 94.21(9) . .
N24 Fe1 N36 73.10(9) . .
N2 Fe1 N36 120.05(9) . .
N14 Fe1 N36 87.05(9) . .
N31 Fe1 N36 146.02(9) . .
N9 Fe1 N36 99.47(9) . .
C3 N2 C7 116.3(2) . .
C3 N2 Fe1 121.53(19) . .
C7 N2 Fe1 120.9(2) . .
N2 C3 C4 125.5(3) . .
N2 C3 N8 111.7(2) . .
C4 C3 N8 122.7(3) . .
C3 C4 C5 117.5(3) . .
N18 C5 C6 122.0(3) . .
N18 C5 C4 120.4(3) . .
C6 C5 C4 117.6(3) . .
C7 C6 C5 118.0(3) . .
N2 C7 C6 124.9(3) . .
N2 C7 N13 111.9(2) . .
C6 C7 N13 123.1(3) . .
C12 N8 N9 111.6(2) . .
C12 N8 C3 129.8(2) . .
N9 N8 C3 118.5(2) . .
C10 N9 N8 104.4(2) . .
C10 N9 Fe1 141.8(2) . .
N8 N9 Fe1 113.76(17) . .
N9 C10 C11 111.6(3) . .
C12 C11 C10 105.6(3) . .
N8 C12 C11 106.8(3) . .
C17 N13 N14 110.8(2) . .
C17 N13 C7 131.6(2) . .
N14 N13 C7 117.1(2) . .
C15 N14 N13 104.5(2) . .
C15 N14 Fe1 140.3(2) . .
N13 N14 Fe1 115.21(18) . .
N14 C15 C16 112.3(3) . .
C17 C16 C15 105.1(3) . .
N13 C17 C16 107.3(3) . .
C5 N18 C19 121.4(2) . .
C5 N18 C23 122.7(3) . .
C19 N18 C23 113.1(2) . .
N18 C19 C20 111.0(3) . .
C19 C20 S21 110.1(2) . .
C20 S21 C22 98.07(14) . .
C23 C22 S21 112.0(2) . .
N18 C23 C22 111.3(2) . .
C25 N24 C29 115.6(3) . .
C25 N24 Fe1 121.97(18) . .
C29 N24 Fe1 121.46(19) . .
N24 C25 C26 125.2(3) . .
N24 C25 N30 111.9(3) . .
C26 C25 N30 122.8(3) . .
C25 C26 C27 118.2(3) . .
N40 C27 C28 121.5(3) . .
N40 C27 C26 121.5(3) . .
C28 C27 C26 117.0(3) . .
C29 C28 C27 118.5(3) . .
N24 C29 C28 125.4(3) . .
N24 C29 N35 111.7(3) . .
C28 C29 N35 122.9(3) . .
C34 N30 N31 111.3(2) . .
C34 N30 C25 130.1(3) . .
N31 N30 C25 117.2(2) . .
C32 N31 N30 104.6(2) . .
C32 N31 Fe1 140.2(2) . .
N30 N31 Fe1 115.10(16) . .
N31 C32 C33 111.5(3) . .
C34 C33 C32 105.8(3) . .
C33 C34 N30 106.8(3) . .
C39 N35 N36 111.8(2) . .
C39 N35 C29 129.3(3) . .
N36 N35 C29 118.9(2) . .
C37 N36 N35 104.2(2) . .
C37 N36 Fe1 140.1(2) . .
N35 N36 Fe1 112.30(16) . .
N36 C37 C38 111.9(3) . .
C39 C38 C37 105.0(3) . .
N35 C39 C38 107.1(3) . .
C27 N40 C41 122.4(2) . .
C27 N40 C45 123.2(3) . .
C41 N40 C45 112.2(3) . .
N40 C41 C42 112.0(3) . .
C41 C42 S43 111.3(2) . .
C42 S43 C44 97.77(15) . .
C45 C44 S43 112.5(2) . .
N40 C45 C44 111.0(2) . .
O48 Cl46 O47 109.58(14) . .
O48 Cl46 O49 109.76(16) . .
O47 Cl46 O49 109.69(14) . .
O48 Cl46 O50 110.29(15) . .
O47 Cl46 O50 109.28(14) . .
O49 Cl46 O50 108.22(14) . .
O54A Cl51A O53A 111.9(4) . .
O54A Cl51A O52A 112.6(4) . .
O53A Cl51A O52A 109.5(2) . .
O54A Cl51A O55A 104.4(4) . .
O53A Cl51A O55A 109.2(3) . .
O52A Cl51A O55A 109.2(3) . .
O52B Cl51B O53B 111.5(5) . .
O52B Cl51B O55B 109.5(5) . .
O53B Cl51B O55B 110.4(5) . .
O52B Cl51B O54B 109.1(8) . .
O53B Cl51B O54B 112.6(9) . .
O55B Cl51B O54B 103.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N24 2.107(2) .
Fe1 N2 2.119(2) .
Fe1 N14 2.167(2) .
Fe1 N31 2.180(2) .
Fe1 N9 2.207(2) .
Fe1 N36 2.227(2) .
N2 C3 1.334(4) .
N2 C7 1.340(4) .
C3 C4 1.365(4) .
C3 N8 1.423(4) .
C4 C5 1.431(4) .
C5 N18 1.365(4) .
C5 C6 1.416(4) .
C6 C7 1.370(4) .
C7 N13 1.409(4) .
N8 C12 1.361(4) .
N8 N9 1.369(3) .
N9 C10 1.331(4) .
C10 C11 1.399(4) .
C11 C12 1.363(4) .
N13 C17 1.360(4) .
N13 N14 1.379(3) .
N14 C15 1.322(4) .
C15 C16 1.394(4) .
C16 C17 1.368(4) .
N18 C19 1.459(4) .
N18 C23 1.476(4) .
C19 C20 1.524(4) .
C20 S21 1.812(3) .
S21 C22 1.816(3) .
C22 C23 1.522(4) .
N24 C25 1.340(4) .
N24 C29 1.348(4) .
C25 C26 1.368(4) .
C25 N30 1.415(3) .
C26 C27 1.426(4) .
C27 N40 1.349(4) .
C27 C28 1.415(4) .
C28 C29 1.359(4) .
C29 N35 1.422(4) .
N30 C34 1.365(3) .
N30 N31 1.368(3) .
N31 C32 1.332(3) .
C32 C33 1.396(4) .
C33 C34 1.362(4) .
N35 C39 1.357(4) .
N35 N36 1.364(3) .
N36 C37 1.330(4) .
C37 C38 1.402(4) .
C38 C39 1.362(4) .
N40 C41 1.458(4) .
N40 C45 1.472(4) .
C41 C42 1.508(4) .
C42 S43 1.808(3) .
S43 C44 1.814(3) .
C44 C45 1.508(4) .
Cl46 O48 1.436(2) .
Cl46 O47 1.439(2) .
Cl46 O49 1.440(2) .
Cl46 O50 1.440(2) .
Cl51A O54A 1.417(10) .
Cl51A O53A 1.422(4) .
Cl51A O52A 1.450(4) .
Cl51A O55A 1.450(5) .
Cl51B O52B 1.403(10) .
Cl51B O53B 1.406(8) .
Cl51B O55B 1.450(8) .
Cl51B O54B 1.64(2) .
