#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:03:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180166 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/62/7106250.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_7106250
loop_
_publ_author_name
'Susovan Bhowmik'
'Sudip Kumar Ghosh'
'Sankar Prasad Rath'
_publ_section_title
;
 Control of spins by ring deformation in a diiron(III)bisporphyrin:
 reversal of ClO4- and CF3SO3-ligand field strength in the magnetochemical
 series
;
_journal_name_full               Chem.Commun.
_journal_page_first              4790
_journal_paper_doi               10.1039/c0cc05712f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C88 H102 F6 Fe2 N8 O6 S2'
_chemical_formula_weight         1657.60
_chemical_name_common            Fe2(OEP-CH2-CH2-OEP)(OSO2CF3)2.C6H6
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                97.789(3)
_cell_angle_beta                 102.789(3)
_cell_angle_gamma                91.420(4)
_cell_formula_units_Z            1
_cell_length_a                   12.438(2)
_cell_length_b                   12.469(2)
_cell_length_c                   13.700(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.6
_cell_volume                     2049.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10896
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.9450
_exptl_absorpt_correction_T_min  0.9064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0619
_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)+(0.0904P)²+0.7290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                4941
_reflns_number_total             7412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05712f.txt
_cod_data_source_block           13jula
_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 
;
_cod_original_cell_volume        2049.5(7)
_cod_database_code               7106250
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 0.49903(4) 0.37670(4) 0.15432(4) 0.02328(18) Uani 1 1 d . . .
S1 S 0.70448(8) 0.22666(8) 0.23135(8) 0.0297(3) Uani 1 1 d . . .
N1 N 0.3710(3) 0.2693(3) 0.1230(2) 0.0232(7) Uani 1 1 d . . .
N2 N 0.4407(3) 0.4573(3) 0.2649(2) 0.0258(7) Uani 1 1 d . . .
N3 N 0.5998(3) 0.5046(3) 0.1640(2) 0.0259(7) Uani 1 1 d . . .
N4 N 0.5280(3) 0.3166(2) 0.0229(2) 0.0224(7) Uani 1 1 d . . .
O1 O 0.6132(2) 0.2946(2) 0.2460(2) 0.0306(7) Uani 1 1 d . . .
O2 O 0.6999(3) 0.1290(3) 0.2731(3) 0.0497(9) Uani 1 1 d . . .
O3 O 0.7278(2) 0.2187(3) 0.1336(2) 0.0397(8) Uani 1 1 d . . .
C1 C 0.3580(3) 0.1711(3) 0.0592(3) 0.0218(8) Uani 1 1 d . . .
C2 C 0.2536(3) 0.1156(3) 0.0598(3) 0.0239(8) Uani 1 1 d . . .
C3 C 0.2058(3) 0.1818(3) 0.1240(3) 0.0251(9) Uani 1 1 d . . .
C4 C 0.2801(3) 0.2736(3) 0.1660(3) 0.0240(9) Uani 1 1 d . . .
C5 C 0.2690(3) 0.3497(3) 0.2461(3) 0.0253(9) Uani 1 1 d . . .
H5A H 0.2030 0.3444 0.2696 0.030 Uiso 1 1 calc R . .
C6 C 0.3462(3) 0.4330(3) 0.2952(3) 0.0258(9) Uani 1 1 d . . .
C7 C 0.3387(3) 0.5029(3) 0.3855(3) 0.0298(10) Uani 1 1 d . . .
C8 C 0.4300(3) 0.5704(3) 0.4119(3) 0.0281(9) Uani 1 1 d . . .
C9 C 0.4927(3) 0.5439(3) 0.3351(3) 0.0253(9) Uani 1 1 d . . .
C10 C 0.5874(3) 0.5997(3) 0.3287(3) 0.0283(9) Uani 1 1 d . . .
H10A H 0.6218 0.6525 0.3843 0.034 Uiso 1 1 calc R . .
C11 C 0.6352(3) 0.5835(3) 0.2470(3) 0.0262(9) Uani 1 1 d . . .
C12 C 0.7260(3) 0.6509(3) 0.2326(3) 0.0283(9) Uani 1 1 d . . .
C13 C 0.7412(3) 0.6137(3) 0.1392(3) 0.0284(9) Uani 1 1 d . . .
C14 C 0.6635(3) 0.5237(3) 0.0972(3) 0.0254(9) Uani 1 1 d . . .
C15 C 0.6577(3) 0.4602(3) 0.0061(3) 0.0263(9) Uani 1 1 d . . .
H15A H 0.6985 0.4857 -0.0379 0.032 Uiso 1 1 calc R . .
C16 C 0.5977(3) 0.3624(3) -0.0274(3) 0.0234(8) Uani 1 1 d . . .
C17 C 0.6141(3) 0.2871(3) -0.1107(3) 0.0242(9) Uani 1 1 d . . .
C18 C 0.5608(3) 0.1917(3) -0.1077(3) 0.0246(9) Uani 1 1 d . . .
C19 C 0.5053(3) 0.2108(3) -0.0252(3) 0.0214(8) Uani 1 1 d . . .
C20 C 0.4333(3) 0.1364(3) 0.0007(3) 0.0217(8) Uani 1 1 d . . .
C21 C 0.1942(3) 0.0151(3) -0.0073(3) 0.0279(9) Uani 1 1 d . . .
H21A H 0.1264 -0.0027 0.0153 0.034 Uiso 1 1 calc R . .
H21B H 0.2424 -0.0467 0.0006 0.034 Uiso 1 1 calc R . .
C22 C 0.1628(3) 0.0292(4) -0.1191(3) 0.0340(10) Uani 1 1 d . . .
H22A H 0.1264 -0.0383 -0.1592 0.051 Uiso 1 1 calc R . .
H22B H 0.2295 0.0470 -0.1419 0.051 Uiso 1 1 calc R . .
H22C H 0.1123 0.0881 -0.1278 0.051 Uiso 1 1 calc R . .
C23 C 0.0921(3) 0.1700(3) 0.1441(3) 0.0293(9) Uani 1 1 d . . .
H23A H 0.0960 0.1946 0.2167 0.035 Uiso 1 1 calc R . .
H23B H 0.0665 0.0925 0.1292 0.035 Uiso 1 1 calc R . .
C24 C 0.0091(4) 0.2345(4) 0.0812(4) 0.0409(11) Uani 1 1 d . . .
H24A H -0.0640 0.2216 0.0946 0.061 Uiso 1 1 calc R . .
H24B H 0.0063 0.2118 0.0093 0.061 Uiso 1 1 calc R . .
H24C H 0.0314 0.3119 0.0990 0.061 Uiso 1 1 calc R . .
C25 C 0.2455(3) 0.4954(4) 0.4383(3) 0.0361(11) Uani 1 1 d . . .
H25A H 0.2698 0.5329 0.5086 0.043 Uiso 1 1 calc R . .
H25B H 0.2283 0.4182 0.4414 0.043 Uiso 1 1 calc R . .
C26 C 0.1404(4) 0.5449(4) 0.3863(3) 0.0464(13) Uani 1 1 d . . .
H26A H 0.0817 0.5338 0.4218 0.070 Uiso 1 1 calc R . .
H26B H 0.1171 0.5099 0.3159 0.070 Uiso 1 1 calc R . .
H26C H 0.1551 0.6228 0.3879 0.070 Uiso 1 1 calc R . .
C27 C 0.4616(4) 0.6586(3) 0.5007(3) 0.0341(10) Uani 1 1 d . . .
H27A H 0.5431 0.6692 0.5199 0.041 Uiso 1 1 calc R . .
H27B H 0.4369 0.6350 0.5587 0.041 Uiso 1 1 calc R . .
C28 C 0.4129(4) 0.7672(4) 0.4812(3) 0.0402(11) Uani 1 1 d . . .
H28A H 0.4333 0.8195 0.5433 0.060 Uiso 1 1 calc R . .
H28B H 0.3323 0.7572 0.4600 0.060 Uiso 1 1 calc R . .
H28C H 0.4419 0.7944 0.4277 0.060 Uiso 1 1 calc R . .
C29 C 0.7901(4) 0.7384(3) 0.3109(3) 0.0371(11) Uani 1 1 d . . .
H29A H 0.7394 0.7756 0.3491 0.044 Uiso 1 1 calc R . .
H29B H 0.8214 0.7926 0.2768 0.044 Uiso 1 1 calc R . .
C30 C 0.8832(4) 0.6952(4) 0.3847(4) 0.0528(14) Uani 1 1 d . . .
H30A H 0.9183 0.7543 0.4378 0.079 Uiso 1 1 calc R . .
H30B H 0.9381 0.6656 0.3485 0.079 Uiso 1 1 calc R . .
H30C H 0.8533 0.6380 0.4153 0.079 Uiso 1 1 calc R . .
C31 C 0.8315(3) 0.6463(3) 0.0910(3) 0.0334(10) Uani 1 1 d . . .
H31A H 0.8620 0.7200 0.1228 0.040 Uiso 1 1 calc R . .
H31B H 0.8005 0.6486 0.0183 0.040 Uiso 1 1 calc R . .
C32 C 0.9243(4) 0.5676(4) 0.1021(4) 0.0412(11) Uani 1 1 d . . .
H32A H 0.9798 0.5891 0.0666 0.062 Uiso 1 1 calc R . .
H32B H 0.8939 0.4940 0.0729 0.062 Uiso 1 1 calc R . .
H32C H 0.9588 0.5691 0.1740 0.062 Uiso 1 1 calc R . .
C33 C 0.6862(3) 0.3104(3) -0.1810(3) 0.0278(9) Uani 1 1 d . . .
H33A H 0.6851 0.3882 -0.1886 0.033 Uiso 1 1 calc R . .
H33B H 0.6566 0.2678 -0.2486 0.033 Uiso 1 1 calc R . .
C34 C 0.8046(4) 0.2817(4) -0.1411(4) 0.0403(11) Uani 1 1 d . . .
H34A H 0.8495 0.2968 -0.1886 0.061 Uiso 1 1 calc R . .
H34B H 0.8058 0.2046 -0.1340 0.061 Uiso 1 1 calc R . .
H34C H 0.8346 0.3253 -0.0751 0.061 Uiso 1 1 calc R . .
C35 C 0.5580(4) 0.0941(3) -0.1867(3) 0.0311(10) Uani 1 1 d . . .
H35A H 0.5608 0.0276 -0.1543 0.037 Uiso 1 1 calc R . .
H35B H 0.6240 0.0986 -0.2155 0.037 Uiso 1 1 calc R . .
C36 C 0.4555(4) 0.0863(4) -0.2708(3) 0.0406(11) Uani 1 1 d . . .
H36A H 0.4574 0.0228 -0.3210 0.061 Uiso 1 1 calc R . .
H36B H 0.4524 0.1519 -0.3032 0.061 Uiso 1 1 calc R . .
H36C H 0.3900 0.0791 -0.2429 0.061 Uiso 1 1 calc R . .
C37 C 0.4430(3) 0.0165(3) -0.0279(3) 0.0235(8) Uani 1 1 d . . .
H37A H 0.4350 -0.0008 -0.1019 0.028 Uiso 1 1 calc R . .
H37B H 0.3835 -0.0247 -0.0090 0.028 Uiso 1 1 calc R . .
C38 C 0.8238(4) 0.3055(4) 0.3127(4) 0.0464(13) Uani 1 1 d . . .
F1 F 0.9158(2) 0.2563(3) 0.3054(2) 0.0569(8) Uani 1 1 d . . .
F2 F 0.8174(3) 0.3128(3) 0.4095(2) 0.0756(11) Uani 1 1 d . . .
F3 F 0.8336(3) 0.4037(3) 0.2913(3) 0.0811(12) Uani 1 1 d . . .
C1S C 0.2188(4) -0.0009(4) 0.5172(2) 0.100(3) Uani 1 1 d G . .
H1SA H 0.2361 0.0074 0.5890 0.120 Uiso 1 1 calc R . .
C2S C 0.1288(4) -0.0680(4) 0.4621(4) 0.089(2) Uani 1 1 d G . .
H2SA H 0.0845 -0.1055 0.4962 0.107 Uiso 1 1 calc R . .
C3S C 0.1035(4) -0.0800(4) 0.3570(4) 0.119(3) Uani 1 1 d G . .
H3SA H 0.0419 -0.1259 0.3194 0.143 Uiso 1 1 calc R . .
C4S C 0.1683(5) -0.0250(5) 0.3071(2) 0.103(3) Uani 1 1 d G . .
H4SA H 0.1510 -0.0333 0.2353 0.123 Uiso 1 1 calc R . .
C5S C 0.2584(4) 0.0420(4) 0.3622(3) 0.094(2) Uani 1 1 d G . .
H5SA H 0.3026 0.0796 0.3280 0.113 Uiso 1 1 calc R . .
C6S C 0.2836(4) 0.0541(4) 0.4672(3) 0.0732(18) Uani 1 1 d G . .
H6SA H 0.3452 0.0999 0.5049 0.088 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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'
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
N4 Fe1 N3 91.22(13) . . ?
N4 Fe1 N2 165.23(13) . . ?
N3 Fe1 N2 87.81(14) . . ?
N4 Fe1 N1 86.87(13) . . ?
N3 Fe1 N1 165.56(13) . . ?
N2 Fe1 N1 90.40(13) . . ?
N4 Fe1 O1 98.52(12) . . ?
N3 Fe1 O1 94.96(13) . . ?
N2 Fe1 O1 96.24(12) . . ?
N1 Fe1 O1 99.48(12) . . ?
O2 S1 O3 117.1(2) . . ?
O2 S1 O1 111.78(19) . . ?
O3 S1 O1 115.05(17) . . ?
O2 S1 C38 104.9(2) . . ?
O3 S1 C38 103.4(2) . . ?
O1 S1 C38 102.39(19) . . ?
C4 N1 C1 105.9(3) . . ?
C4 N1 Fe1 126.9(3) . . ?
C1 N1 Fe1 127.1(2) . . ?
C6 N2 C9 104.7(3) . . ?
C6 N2 Fe1 127.8(3) . . ?
C9 N2 Fe1 127.2(3) . . ?
C14 N3 C11 105.4(3) . . ?
C14 N3 Fe1 127.0(3) . . ?
C11 N3 Fe1 126.7(3) . . ?
C16 N4 C19 105.2(3) . . ?
C16 N4 Fe1 126.3(3) . . ?
C19 N4 Fe1 126.8(3) . . ?
S1 O1 Fe1 135.21(17) . . ?
N1 C1 C20 123.5(3) . . ?
N1 C1 C2 109.5(3) . . ?
C20 C1 C2 126.9(3) . . ?
C3 C2 C1 106.4(3) . . ?
C3 C2 C21 123.0(4) . . ?
C1 C2 C21 129.9(3) . . ?
C2 C3 C4 107.7(3) . . ?
C2 C3 C23 128.7(4) . . ?
C4 C3 C23 123.4(3) . . ?
C5 C4 N1 124.6(4) . . ?
C5 C4 C3 124.6(4) . . ?
N1 C4 C3 110.3(3) . . ?
C4 C5 C6 125.6(4) . . ?
N2 C6 C5 124.2(3) . . ?
N2 C6 C7 111.3(4) . . ?
C5 C6 C7 124.4(4) . . ?
C8 C7 C6 107.0(4) . . ?
C8 C7 C25 129.0(4) . . ?
C6 C7 C25 124.0(4) . . ?
C7 C8 C9 106.6(4) . . ?
C7 C8 C27 127.9(4) . . ?
C9 C8 C27 125.5(4) . . ?
C10 C9 N2 124.1(4) . . ?
C10 C9 C8 125.5(4) . . ?
N2 C9 C8 110.4(4) . . ?
C11 C10 C9 124.0(4) . . ?
C10 C11 N3 124.8(4) . . ?
C10 C11 C12 124.9(4) . . ?
N3 C11 C12 110.2(3) . . ?
C13 C12 C11 106.1(4) . . ?
C13 C12 C29 129.3(4) . . ?
C11 C12 C29 124.5(4) . . ?
C12 C13 C14 107.6(4) . . ?
C12 C13 C31 128.2(4) . . ?
C14 C13 C31 123.7(4) . . ?
C15 C14 N3 124.1(4) . . ?
C15 C14 C13 125.1(4) . . ?
N3 C14 C13 110.7(3) . . ?
C14 C15 C16 125.8(4) . . ?
N4 C16 C15 125.1(3) . . ?
N4 C16 C17 110.7(3) . . ?
C15 C16 C17 123.5(4) . . ?
C18 C17 C16 107.3(3) . . ?
C18 C17 C33 127.9(4) . . ?
C16 C17 C33 124.6(4) . . ?
C17 C18 C19 106.5(3) . . ?
C17 C18 C35 121.8(4) . . ?
C19 C18 C35 131.4(4) . . ?
N4 C19 C20 123.7(3) . . ?
N4 C19 C18 110.2(3) . . ?
C20 C19 C18 126.1(3) . . ?
C1 C20 C19 121.2(3) . . ?
C1 C20 C37 119.0(3) . . ?
C19 C20 C37 119.5(3) . . ?
C2 C21 C22 112.7(3) . . ?
C3 C23 C24 112.5(3) . . ?
C7 C25 C26 113.4(4) . . ?
C8 C27 C28 113.9(4) . . ?
C12 C29 C30 112.6(4) . . ?
C13 C31 C32 111.7(4) . . ?
C17 C33 C34 111.1(3) . . ?
C18 C35 C36 112.0(3) . . ?
C20 C37 C37 109.4(4) . 2_655 ?
F3 C38 F1 108.3(4) . . ?
F3 C38 F2 108.1(4) . . ?
F1 C38 F2 106.7(4) . . ?
F3 C38 S1 113.1(3) . . ?
F1 C38 S1 110.2(3) . . ?
F2 C38 S1 110.2(4) . . ?
C2S C1S C6S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
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 N4 1.967(3) . ?
Fe1 N3 1.974(3) . ?
Fe1 N2 1.985(3) . ?
Fe1 N1 1.987(3) . ?
Fe1 O1 2.066(3) . ?
S1 O2 1.419(3) . ?
S1 O3 1.423(3) . ?
S1 O1 1.467(3) . ?
S1 C38 1.819(5) . ?
N1 C4 1.385(5) . ?
N1 C1 1.388(5) . ?
N2 C6 1.371(5) . ?
N2 C9 1.384(5) . ?
N3 C14 1.376(5) . ?
N3 C11 1.381(5) . ?
N4 C16 1.378(5) . ?
N4 C19 1.385(5) . ?
C1 C20 1.402(5) . ?
C1 C2 1.459(5) . ?
C2 C3 1.366(5) . ?
C2 C21 1.518(6) . ?
C3 C4 1.425(6) . ?
C3 C23 1.507(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.389(6) . ?
C6 C7 1.436(5) . ?
C7 C8 1.348(6) . ?
C7 C25 1.503(6) . ?
C8 C9 1.451(5) . ?
C8 C27 1.500(6) . ?
C9 C10 1.378(6) . ?
C10 C11 1.373(6) . ?
C11 C12 1.455(6) . ?
C12 C13 1.356(6) . ?
C12 C29 1.496(6) . ?
C13 C14 1.432(6) . ?
C13 C31 1.496(6) . ?
C14 C15 1.371(5) . ?
C15 C16 1.380(6) . ?
C16 C17 1.431(5) . ?
C17 C18 1.357(6) . ?
C17 C33 1.504(5) . ?
C18 C19 1.446(5) . ?
C18 C35 1.509(5) . ?
C19 C20 1.406(5) . ?
C20 C37 1.508(5) . ?
C21 C22 1.531(6) . ?
C23 C24 1.513(6) . ?
C25 C26 1.531(6) . ?
C27 C28 1.529(6) . ?
C29 C30 1.521(6) . ?
C31 C32 1.530(6) . ?
C33 C34 1.522(6) . ?
C35 C36 1.509(6) . ?
C37 C37 1.549(7) 2_655 ?
C38 F3 1.305(6) . ?
C38 F1 1.328(5) . ?
C38 F2 1.337(6) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
