#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:32:59 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181618 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/46/7224618.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_7224618
loop_
_publ_author_name
'Kulmaczewski, Rafal'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Structures and spin states of crystalline [Fe(NCS)2L2] and
 [FeL3]2+complexes (L = an annelated 1,10-phenanthroline derivative)
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2570
_journal_paper_doi               10.1039/C6CE00163G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C30 H16 Fe N10 S2, 2(C2 H4 Cl2)'
_chemical_formula_sum            'C34 H24 Cl4 Fe N10 S2'
_chemical_formula_weight         834.40
_chemical_name_systematic
'Bis[1,4,8,9-tetraaza-triphenylene]-di[isothiocyanato]iron(II)bis-(1,2-dichloroethane) solvate'
_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-97
_audit_update_record
;
2015-10-12 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                100.234(3)
_cell_angle_beta                 97.965(3)
_cell_angle_gamma                101.090(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6431(3)
_cell_length_b                   12.5380(5)
_cell_length_c                   16.8933(7)
_cell_measurement_reflns_used    6930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.71
_cell_measurement_theta_min      3.67
_cell_volume                     1739.40(12)
_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 0.945
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12817
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.69
_diffrn_reflns_theta_min         3.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.785
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.469
_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            'dark violet'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             848
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol/1,2-dichloroethane'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0420
_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)+(0.0585P)²+1.6843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                5705
_reflns_number_total             6537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00163g2.cif
_cod_data_source_block           rk70
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224614--7224625.cif.
;
_cod_database_code               7224618
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_group
Fe1 Fe 0.51934(5) 0.30473(3) 0.25303(2) 0.01604(11) Uani 1 1 d . .
N2 N 0.2863(3) 0.2365(2) 0.26012(15) 0.0235(5) Uani 1 1 d . .
C3 C 0.1607(3) 0.1960(2) 0.27121(17) 0.0206(5) Uani 1 1 d . .
S4 S -0.01595(8) 0.13675(6) 0.28430(5) 0.02962(17) Uani 1 1 d . .
N5 N 0.4762(3) 0.46338(19) 0.25385(14) 0.0213(5) Uani 1 1 d . .
C6 C 0.4443(3) 0.5476(2) 0.24823(16) 0.0185(5) Uani 1 1 d . .
S7 S 0.40003(8) 0.66777(6) 0.24334(5) 0.02740(17) Uani 1 1 d . .
C8 C 0.7605(3) 0.3234(2) 0.40786(16) 0.0171(5) Uani 1 1 d . .
N9 N 0.6000(3) 0.29400(18) 0.38050(14) 0.0182(4) Uani 1 1 d . .
C10 C 0.5073(3) 0.2534(2) 0.43062(18) 0.0237(6) Uani 1 1 d . .
H10 H 0.3946 0.2321 0.4123 0.028 Uiso 1 1 calc R .
C11 C 0.5687(4) 0.2411(2) 0.50807(19) 0.0263(6) Uani 1 1 d . .
H11 H 0.4986 0.2126 0.5417 0.032 Uiso 1 1 calc R .
C12 C 0.7313(4) 0.2703(2) 0.53596(18) 0.0243(6) Uani 1 1 d . .
H12 H 0.7749 0.2626 0.5889 0.029 Uiso 1 1 calc R .
C13 C 0.8317(3) 0.3118(2) 0.48457(16) 0.0189(5) Uani 1 1 d . .
C14 C 0.8588(3) 0.3713(2) 0.35413(16) 0.0169(5) Uani 1 1 d . .
N15 N 0.7821(3) 0.37634(17) 0.27998(13) 0.0171(4) Uani 1 1 d . .
C16 C 0.8704(3) 0.4222(2) 0.23082(17) 0.0207(5) Uani 1 1 d . .
H16 H 0.8183 0.4259 0.1784 0.025 Uiso 1 1 calc R .
C17 C 1.0353(3) 0.4649(2) 0.25255(18) 0.0238(6) Uani 1 1 d . .
H17 H 1.0929 0.4978 0.2158 0.029 Uiso 1 1 calc R .
C18 C 1.1134(3) 0.4590(2) 0.32726(17) 0.0210(5) Uani 1 1 d . .
H18 H 1.2258 0.4873 0.3430 0.025 Uiso 1 1 calc R .
C19 C 1.0246(3) 0.4103(2) 0.38040(16) 0.0178(5) Uani 1 1 d . .
C20 C 1.0057(3) 0.3458(2) 0.50958(16) 0.0197(5) Uani 1 1 d . .
N21 N 1.0719(3) 0.32736(19) 0.58162(15) 0.0243(5) Uani 1 1 d . .
C22 C 1.2296(4) 0.3631(2) 0.60335(18) 0.0268(6) Uani 1 1 d . .
H22 H 1.2810 0.3513 0.6535 0.032 Uiso 1 1 calc R .
C23 C 1.3226(3) 0.4176(2) 0.55454(18) 0.0250(6) Uani 1 1 d . .
H23 H 1.4346 0.4438 0.5738 0.030 Uiso 1 1 calc R .
N24 N 1.2605(3) 0.43401(19) 0.48271(15) 0.0219(5) Uani 1 1 d . .
C25 C 1.0992(3) 0.3967(2) 0.45928(16) 0.0177(5) Uani 1 1 d . .
C26 C 0.6016(3) 0.2013(2) 0.09164(16) 0.0186(5) Uani 1 1 d . .
N27 N 0.5372(3) 0.28728(18) 0.12219(14) 0.0194(4) Uani 1 1 d . .
C28 C 0.5118(4) 0.3585(2) 0.07523(17) 0.0242(6) Uani 1 1 d . .
H28 H 0.4652 0.4180 0.0958 0.029 Uiso 1 1 calc R .
C29 C 0.5500(4) 0.3506(2) -0.00327(18) 0.0274(6) Uani 1 1 d . .
H29 H 0.5275 0.4026 -0.0353 0.033 Uiso 1 1 calc R .
C30 C 0.6206(4) 0.2662(2) -0.03313(17) 0.0262(6) Uani 1 1 d . .
H30 H 0.6507 0.2603 -0.0855 0.031 Uiso 1 1 calc R .
C31 C 0.6474(3) 0.1891(2) 0.01468(17) 0.0215(5) Uani 1 1 d . .
C32 C 0.6155(3) 0.1190(2) 0.14093(16) 0.0182(5) Uani 1 1 d . .
N33 N 0.5720(3) 0.13734(18) 0.21521(14) 0.0187(4) Uani 1 1 d . .
C34 C 0.5700(3) 0.0575(2) 0.25780(17) 0.0221(5) Uani 1 1 d . .
H34 H 0.5395 0.0696 0.3100 0.027 Uiso 1 1 calc R .
C35 C 0.6106(3) -0.0434(2) 0.22922(18) 0.0235(6) Uani 1 1 d . .
H35 H 0.6027 -0.0996 0.2604 0.028 Uiso 1 1 calc R .
C36 C 0.6620(3) -0.0602(2) 0.15542(18) 0.0233(6) Uani 1 1 d . .
H36 H 0.6937 -0.1270 0.1358 0.028 Uiso 1 1 calc R .
C37 C 0.6670(3) 0.0225(2) 0.10986(17) 0.0205(5) Uani 1 1 d . .
C38 C 0.7153(3) 0.0940(2) -0.01418(17) 0.0225(6) Uani 1 1 d . .
N39 N 0.7683(3) 0.0879(2) -0.08680(15) 0.0281(5) Uani 1 1 d . .
C40 C 0.8233(4) -0.0007(3) -0.11113(19) 0.0319(7) Uani 1 1 d . .
H40 H 0.8632 -0.0080 -0.1610 0.038 Uiso 1 1 calc R .
C41 C 0.8258(4) -0.0850(3) -0.06679(19) 0.0293(6) Uani 1 1 d . .
H41 H 0.8640 -0.1481 -0.0888 0.035 Uiso 1 1 calc R .
N42 N 0.7772(3) -0.0806(2) 0.00429(15) 0.0265(5) Uani 1 1 d . .
C43 C 0.7216(3) 0.0118(2) 0.03155(17) 0.0220(5) Uani 1 1 d . .
C44 C 0.0176(4) 0.8454(3) 0.2812(2) 0.0357(7) Uani 1 1 d . .
H44A H -0.0282 0.8146 0.3251 0.043 Uiso 1 1 calc R .
H44B H -0.0451 0.8987 0.2647 0.043 Uiso 1 1 calc R .
C45 C 0.0071(4) 0.7542(3) 0.2101(3) 0.0430(8) Uani 1 1 d . .
H45A H 0.0744 0.7029 0.2255 0.052 Uiso 1 1 calc R .
H45B H 0.0463 0.7851 0.1647 0.052 Uiso 1 1 calc R .
Cl46 Cl 0.22420(10) 0.91638(7) 0.31875(6) 0.0442(2) Uani 1 1 d . .
Cl47 Cl -0.19814(10) 0.68088(7) 0.17855(5) 0.03794(19) Uani 1 1 d . .
C48 C 0.9541(4) 0.0376(3) 0.4832(2) 0.0409(8) Uani 1 1 d . .
H48A H 1.0072 0.0687 0.4414 0.049 Uiso 1 1 calc R .
H48B H 0.9503 0.1000 0.5273 0.049 Uiso 1 1 calc R .
Cl49 Cl 0.75547(11) -0.03885(9) 0.43829(6) 0.0507(2) Uani 1 1 d . .
C50A C 0.0191(9) 0.4529(6) -0.0263(5) 0.0543(16) Uiso 0.62 1 d P 1
H50A H 0.1099 0.4795 -0.0530 0.065 Uiso 0.62 1 calc PR 1
H50B H -0.0747 0.4149 -0.0695 0.065 Uiso 0.62 1 calc PR 1
C50B C 0.0247(15) 0.4912(11) 0.0417(7) 0.056(3) Uiso 0.38 1 d P 2
H50C H -0.0631 0.4963 0.0731 0.067 Uiso 0.38 1 calc PR 2
H50D H 0.1198 0.5497 0.0704 0.067 Uiso 0.38 1 calc PR 2
Cl51 Cl 0.07102(15) 0.35807(9) 0.03567(7) 0.0593(3) Uani 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N2 Fe1 N5 93.58(9) .
N2 Fe1 N9 90.63(9) .
N5 Fe1 N9 108.00(9) .
N2 Fe1 N27 107.88(9) .
N5 Fe1 N27 89.15(9) .
N9 Fe1 N27 154.15(8) .
N2 Fe1 N15 164.90(9) .
N5 Fe1 N15 90.04(8) .
N9 Fe1 N15 74.32(8) .
N27 Fe1 N15 86.82(8) .
N2 Fe1 N33 92.19(9) .
N5 Fe1 N33 163.54(9) .
N9 Fe1 N33 87.32(8) .
N27 Fe1 N33 74.41(8) .
N15 Fe1 N33 88.37(8) .
C3 N2 Fe1 173.5(2) .
N2 C3 S4 178.4(3) .
C6 N5 Fe1 174.4(2) .
N5 C6 S7 178.2(3) .
N9 C8 C13 123.0(2) .
N9 C8 C14 116.8(2) .
C13 C8 C14 120.2(2) .
C10 N9 C8 117.5(2) .
C10 N9 Fe1 126.29(19) .
C8 N9 Fe1 116.00(17) .
N9 C10 C11 122.9(3) .
N9 C10 H10 118.5 .
C11 C10 H10 118.5 .
C12 C11 C10 119.8(3) .
C12 C11 H11 120.1 .
C10 C11 H11 120.1 .
C11 C12 C13 118.6(3) .
C11 C12 H12 120.7 .
C13 C12 H12 120.7 .
C8 C13 C12 118.1(3) .
C8 C13 C20 119.6(2) .
C12 C13 C20 122.3(3) .
N15 C14 C19 123.2(2) .
N15 C14 C8 116.8(2) .
C19 C14 C8 120.1(2) .
C16 N15 C14 117.4(2) .
C16 N15 Fe1 126.99(18) .
C14 N15 Fe1 115.63(16) .
N15 C16 C17 123.3(3) .
N15 C16 H16 118.4 .
C17 C16 H16 118.4 .
C18 C17 C16 119.4(3) .
C18 C17 H17 120.3 .
C16 C17 H17 120.3 .
C17 C18 C19 118.9(3) .
C17 C18 H18 120.6 .
C19 C18 H18 120.6 .
C14 C19 C18 117.8(2) .
C14 C19 C25 119.8(2) .
C18 C19 C25 122.3(2) .
N21 C20 C25 121.7(3) .
N21 C20 C13 118.3(2) .
C25 C20 C13 120.0(2) .
C22 N21 C20 116.3(2) .
N21 C22 C23 122.0(3) .
N21 C22 H22 119.0 .
C23 C22 H22 119.0 .
N24 C23 C22 122.6(3) .
N24 C23 H23 118.7 .
C22 C23 H23 118.7 .
C23 N24 C25 116.0(2) .
N24 C25 C20 121.3(2) .
N24 C25 C19 118.5(2) .
C20 C25 C19 120.2(2) .
N27 C26 C31 122.3(2) .
N27 C26 C32 117.0(2) .
C31 C26 C32 120.6(2) .
C28 N27 C26 117.8(2) .
C28 N27 Fe1 126.88(18) .
C26 N27 Fe1 114.66(17) .
N27 C28 C29 123.4(3) .
N27 C28 H28 118.3 .
C29 C28 H28 118.3 .
C30 C29 C28 118.9(3) .
C30 C29 H29 120.6 .
C28 C29 H29 120.6 .
C29 C30 C31 119.0(3) .
C29 C30 H30 120.5 .
C31 C30 H30 120.5 .
C30 C31 C26 118.5(3) .
C30 C31 C38 122.3(3) .
C26 C31 C38 119.1(2) .
N33 C32 C37 122.6(2) .
N33 C32 C26 117.4(2) .
C37 C32 C26 120.0(2) .
C34 N33 C32 117.9(2) .
C34 N33 Fe1 127.75(18) .
C32 N33 Fe1 114.36(17) .
N33 C34 C35 123.0(3) .
N33 C34 H34 118.5 .
C35 C34 H34 118.5 .
C36 C35 C34 119.2(3) .
C36 C35 H35 120.4 .
C34 C35 H35 120.4 .
C35 C36 C37 119.0(2) .
C35 C36 H36 120.5 .
C37 C36 H36 120.5 .
C36 C37 C32 118.2(2) .
C36 C37 C43 122.4(2) .
C32 C37 C43 119.4(2) .
N39 C38 C43 121.9(3) .
N39 C38 C31 118.0(3) .
C43 C38 C31 120.2(2) .
C40 N39 C38 115.5(3) .
N39 C40 C41 122.9(3) .
N39 C40 H40 118.5 .
C41 C40 H40 118.5 .
N42 C41 C40 122.8(3) .
N42 C41 H41 118.6 .
C40 C41 H41 118.6 .
C41 N42 C43 115.3(3) .
N42 C43 C38 121.5(3) .
N42 C43 C37 118.3(2) .
C38 C43 C37 120.3(2) .
C45 C44 Cl46 109.8(2) .
C45 C44 H44A 109.7 .
Cl46 C44 H44A 109.7 .
C45 C44 H44B 109.7 .
Cl46 C44 H44B 109.7 .
H44A C44 H44B 108.2 .
C44 C45 Cl47 108.4(2) .
C44 C45 H45A 110.0 .
Cl47 C45 H45A 110.0 .
C44 C45 H45B 110.0 .
Cl47 C45 H45B 110.0 .
H45A C45 H45B 108.4 .
C48 C48 Cl49 109.1(3) 2_756
C48 C48 H48A 109.9 2_756
Cl49 C48 H48A 109.9 .
C48 C48 H48B 109.9 2_756
Cl49 C48 H48B 109.9 .
H48A C48 H48B 108.3 .
C50A C50A Cl51 108.5(7) 2_565
C50A C50A H50A 110.0 2_565
Cl51 C50A H50A 110.0 .
C50A C50A H50B 110.0 2_565
Cl51 C50A H50B 110.0 .
H50A C50A H50B 108.4 .
C50B C50B Cl51 109.8(12) 2_565
C50B C50B H50C 109.7 2_565
Cl51 C50B H50C 109.7 .
C50B C50B H50D 109.7 2_565
Cl51 C50B H50D 109.7 .
H50C C50B H50D 108.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 2.060(2) .
Fe1 N5 2.091(2) .
Fe1 N9 2.205(2) .
Fe1 N27 2.212(2) .
Fe1 N15 2.226(2) .
Fe1 N33 2.234(2) .
N2 C3 1.161(4) .
C3 S4 1.628(3) .
N5 C6 1.158(4) .
C6 S7 1.637(3) .
C8 N9 1.356(3) .
C8 C13 1.400(4) .
C8 C14 1.455(3) .
N9 C10 1.343(3) .
C10 C11 1.389(4) .
C10 H10 0.9500 .
C11 C12 1.374(4) .
C11 H11 0.9500 .
C12 C13 1.405(4) .
C12 H12 0.9500 .
C13 C20 1.461(4) .
C14 N15 1.352(4) .
C14 C19 1.402(4) .
N15 C16 1.333(3) .
C16 C17 1.395(4) .
C16 H16 0.9500 .
C17 C18 1.368(4) .
C17 H17 0.9500 .
C18 C19 1.405(4) .
C18 H18 0.9500 .
C19 C25 1.451(4) .
C20 N21 1.349(4) .
C20 C25 1.402(4) .
N21 C22 1.327(4) .
C22 C23 1.402(4) .
C22 H22 0.9500 .
C23 N24 1.324(4) .
C23 H23 0.9500 .
N24 C25 1.360(4) .
C26 N27 1.361(3) .
C26 C31 1.402(4) .
C26 C32 1.448(4) .
N27 C28 1.324(4) .
C28 C29 1.402(4) .
C28 H28 0.9500 .
C29 C30 1.375(4) .
C29 H29 0.9500 .
C30 C31 1.397(4) .
C30 H30 0.9500 .
C31 C38 1.465(4) .
C32 N33 1.353(3) .
C32 C37 1.408(4) .
N33 C34 1.332(3) .
C34 C35 1.399(4) .
C34 H34 0.9500 .
C35 C36 1.376(4) .
C35 H35 0.9500 .
C36 C37 1.394(4) .
C36 H36 0.9500 .
C37 C43 1.458(4) .
C38 N39 1.363(4) .
C38 C43 1.398(4) .
N39 C40 1.313(4) .
C40 C41 1.402(5) .
C40 H40 0.9500 .
C41 N42 1.322(4) .
C41 H41 0.9500 .
N42 C43 1.367(4) .
C44 C45 1.484(5) .
C44 Cl46 1.805(4) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 Cl47 1.792(4) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C48 C48 1.482(7) 2_756
C48 Cl49 1.786(4) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C50A C50A 1.468(14) 2_565
C50A Cl51 1.797(8) .
C50A H50A 0.9900 .
C50A H50B 0.9900 .
C50B C50B 1.48(2) 2_565
C50B H50C 0.9900 .
C50B H50D 0.9900 .
C50B Cl51 1.779(12) .
