#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304276.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_4304276
loop_
_publ_author_name
'Taketo Taguchi'
'Theocharis C. Stamatatos'
'Khalil A. Abboud'
'Candace M. Jones'
'Katye M. Poole'
'Ted A. O'Brien'
'George Christou'
_publ_section_title
;
New Fe4, Fe6, and Fe8 Clusters of Iron(III) from the Use of 2-Pyridyl
Alcohols: Structural, Magnetic, and Computational Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4095
_journal_page_last               4108
_journal_paper_doi               10.1021/ic701756p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C38 H44 Fe4 N24 O8'
_chemical_formula_weight         1188.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.942(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6914(10)
_cell_length_b                   14.1350(11)
_cell_length_c                   13.6611(10)
_cell_measurement_reflns_used    136
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     2554.4(3)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.14 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15694
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.9215
_exptl_absorpt_correction_T_min  0.8597
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'multiscan (SADABS, Blessing 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0482
_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)+(0.0624P)²+1.3399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                4024
_reflns_number_total             5769
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic701756p-file003.cif
_cod_data_source_block           tt08
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4304276
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.88329(3) 0.01715(3) 0.98799(3) 0.02491(13) Uani 1 1 d . . .
Fe2 Fe 0.74335(3) -0.05310(4) 1.12559(3) 0.02751(14) Uani 1 1 d . B .
O1 O 0.75211(17) -0.04214(17) 0.97786(16) 0.0306(5) Uani 1 1 d . . .
O2 O 1.01315(17) 0.08437(16) 0.99479(16) 0.0288(5) Uani 1 1 d . . .
O3 O 0.87533(16) 0.02084(16) 1.13124(16) 0.0254(5) Uani 1 1 d . . .
O4 O 0.4854(9) 0.5073(8) 1.1951(10) 0.089(4) Uiso 0.349(8) 1 d P A -4
H4 H 0.5050 0.4707 1.2447 0.134 Uiso 0.349(8) 1 d PR A -4
O5 O 0.5026(6) 0.4600(5) 1.0307(6) 0.106(3) Uiso 0.651(8) 1 d P A -3
H5 H 0.4748 0.4834 0.9738 0.158 Uiso 0.651(8) 1 d PR A -3
N1 N 0.8338(2) -0.0193(2) 0.8310(2) 0.0297(6) Uani 1 1 d . . .
N2 N 0.8384(2) 0.1610(2) 0.95643(19) 0.0279(6) Uani 1 1 d . . .
N3 N 0.7020(2) 0.0963(2) 1.1298(2) 0.0304(6) Uani 1 1 d . . .
N4 N 0.8130(2) -0.1795(2) 1.1383(2) 0.0400(7) Uani 1 1 d . . .
N5 N 0.8930(3) -0.1918(2) 1.1977(3) 0.0427(8) Uani 1 1 d . . .
N6 N 0.9711(3) -0.2053(3) 1.2530(3) 0.0668(12) Uani 1 1 d . . .
N7 N 0.6006(2) -0.0964(2) 1.0800(2) 0.0434(8) Uani 1 1 d . . .
N8 N 0.5609(2) -0.1500(3) 1.1249(3) 0.0550(10) Uani 1 1 d . . .
N9 N 0.5203(3) -0.2007(4) 1.1673(4) 0.0990(19) Uani 1 1 d . . .
N10 N 0.7564(2) -0.0468(2) 1.2759(2) 0.0403(8) Uani 1 1 d . . .
N11 N 0.7765(6) -0.1018(5) 1.3393(4) 0.0347(16) Uiso 0.543(11) 1 d P B 1
N11' N 0.8161(8) -0.0766(6) 1.3497(6) 0.041(2) Uiso 0.457(11) 1 d P B 2
N12 N 0.7983(7) -0.1565(7) 1.4054(6) 0.073(3) Uiso 0.543(11) 1 d P B 1
N12' N 0.8605(9) -0.1071(8) 1.4253(8) 0.081(4) Uiso 0.457(11) 1 d P B 2
C1 C 0.7075(3) -0.0999(3) 0.8948(3) 0.0421(10) Uani 1 1 d . . .
H1A H 0.6340 -0.0873 0.8726 0.051 Uiso 1 1 calc R . .
H1B H 0.7174 -0.1673 0.9145 0.051 Uiso 1 1 calc R . .
C2 C 0.7555(3) -0.0794(3) 0.8089(3) 0.0355(8) Uani 1 1 d . . .
C3 C 0.7223(3) -0.1206(3) 0.7135(3) 0.0477(10) Uani 1 1 d . . .
H3A H 0.6669 -0.1633 0.6992 0.057 Uiso 1 1 calc R . .
C4 C 0.7710(3) -0.0982(3) 0.6407(3) 0.0479(10) Uani 1 1 d . . .
H4B H 0.7498 -0.1256 0.5751 0.058 Uiso 1 1 calc R . .
C5 C 0.8507(3) -0.0359(3) 0.6628(3) 0.0449(10) Uani 1 1 d . . .
H5A H 0.8846 -0.0194 0.6127 0.054 Uiso 1 1 calc R . .
C6 C 0.8810(3) 0.0024(3) 0.7587(3) 0.0360(8) Uani 1 1 d . . .
H6A H 0.9364 0.0452 0.7742 0.043 Uiso 1 1 calc R . .
C7 C 1.0193(3) 0.1836(2) 1.0085(2) 0.0293(7) Uani 1 1 d . . .
H7B H 1.0621 0.2113 0.9674 0.035 Uiso 1 1 calc R . .
H7C H 1.0503 0.1987 1.0806 0.035 Uiso 1 1 calc R . .
C8 C 0.9143(3) 0.2244(2) 0.9761(2) 0.0283(7) Uani 1 1 d . . .
C9 C 0.8952(3) 0.3208(3) 0.9664(3) 0.0373(8) Uani 1 1 d . . .
H9A H 0.9493 0.3650 0.9809 0.045 Uiso 1 1 calc R . .
C10 C 0.7963(3) 0.3513(3) 0.9354(3) 0.0445(9) Uani 1 1 d . . .
H10A H 0.7818 0.4170 0.9287 0.053 Uiso 1 1 calc R . .
C11 C 0.7180(3) 0.2859(3) 0.9139(3) 0.0395(9) Uani 1 1 d . . .
H11A H 0.6496 0.3060 0.8915 0.047 Uiso 1 1 calc R . .
C12 C 0.7418(3) 0.1918(3) 0.9257(2) 0.0328(8) Uani 1 1 d . . .
H12A H 0.6886 0.1467 0.9119 0.039 Uiso 1 1 calc R . .
C13 C 0.8826(2) 0.1049(2) 1.1891(2) 0.0284(7) Uani 1 1 d . . .
H13A H 0.9330 0.1479 1.1722 0.034 Uiso 1 1 calc R . .
H13B H 0.9054 0.0896 1.2622 0.034 Uiso 1 1 calc R . .
C14 C 0.7810(3) 0.1532(2) 1.1667(2) 0.0282(7) Uani 1 1 d . . .
C15 C 0.7695(3) 0.2497(3) 1.1816(3) 0.0381(8) Uani 1 1 d . . .
H15A H 0.8266 0.2891 1.2071 0.046 Uiso 1 1 calc R . .
C16 C 0.6725(3) 0.2864(3) 1.1581(3) 0.0507(11) Uani 1 1 d . . .
H16A H 0.6620 0.3518 1.1679 0.061 Uiso 1 1 calc R . .
C17 C 0.5910(3) 0.2275(3) 1.1204(3) 0.0530(11) Uani 1 1 d . . .
H17A H 0.5241 0.2520 1.1037 0.064 Uiso 1 1 calc R . .
C18 C 0.6078(3) 0.1333(3) 1.1073(3) 0.0400(9) Uani 1 1 d . . .
H18A H 0.5516 0.0929 1.0817 0.048 Uiso 1 1 calc R . .
C19 C 0.4302(11) 0.4488(11) 1.1012(10) 0.055(4) Uiso 0.349(8) 1 d P A -4
H19A H 0.3695 0.4827 1.0644 0.082 Uiso 0.349(8) 1 d PR A -4
H19B H 0.4110 0.3869 1.1228 0.082 Uiso 0.349(8) 1 d PR A -4
H19C H 0.4755 0.4398 1.0569 0.082 Uiso 0.349(8) 1 d PR A -4
C20 C 0.4537(9) 0.4952(9) 1.1041(10) 0.100(4) Uiso 0.651(8) 1 d P A -3
H20A H 0.4583 0.4461 1.1557 0.149 Uiso 0.651(8) 1 d PR A -3
H20B H 0.3824 0.5085 1.0716 0.149 Uiso 0.651(8) 1 d PR A -3
H20C H 0.4868 0.5530 1.1360 0.149 Uiso 0.651(8) 1 d PR A -3
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'
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
O1 Fe1 O2 108.25(10) . 3_757 ?
O1 Fe1 O3 78.37(9) . . ?
O2 Fe1 O3 96.94(9) 3_757 . ?
O1 Fe1 O2 176.73(10) . . ?
O2 Fe1 O2 74.85(11) 3_757 . ?
O3 Fe1 O2 102.46(9) . . ?
O1 Fe1 N2 100.53(10) . . ?
O2 Fe1 N2 150.49(10) 3_757 . ?
O3 Fe1 N2 95.04(9) . . ?
O2 Fe1 N2 76.27(10) . . ?
O1 Fe1 N1 77.18(10) . . ?
O2 Fe1 N1 88.65(10) 3_757 . ?
O3 Fe1 N1 155.44(10) . . ?
O2 Fe1 N1 102.08(10) . . ?
N2 Fe1 N1 91.54(11) . . ?
N7 Fe2 N4 99.19(14) . . ?
N7 Fe2 N10 98.89(13) . . ?
N4 Fe2 N10 92.06(13) . . ?
N7 Fe2 O1 90.96(11) . . ?
N4 Fe2 O1 90.28(11) . . ?
N10 Fe2 O1 169.37(12) . . ?
N7 Fe2 O3 160.78(11) . . ?
N4 Fe2 O3 93.15(11) . . ?
N10 Fe2 O3 95.31(11) . . ?
O1 Fe2 O3 74.20(9) . . ?
N7 Fe2 N3 93.72(13) . . ?
N4 Fe2 N3 166.86(12) . . ?
N10 Fe2 N3 83.48(12) . . ?
O1 Fe2 N3 91.95(10) . . ?
O3 Fe2 N3 75.04(10) . . ?
C1 O1 Fe1 120.5(2) . . ?
C1 O1 Fe2 128.7(2) . . ?
Fe1 O1 Fe2 104.34(10) . . ?
C7 O2 Fe1 133.1(2) . 3_757 ?
C7 O2 Fe1 120.00(19) . . ?
Fe1 O2 Fe1 105.15(11) 3_757 . ?
C13 O3 Fe1 123.87(19) . . ?
C13 O3 Fe2 112.30(18) . . ?
Fe1 O3 Fe2 102.63(9) . . ?
C19 O4 H4 109.0 . . ?
C19 O4 H20A 24.6 . . ?
H4 O4 H20A 84.4 . . ?
C19 O4 H20C 77.9 . . ?
H4 O4 H20C 161.0 . . ?
H20A O4 H20C 101.0 . . ?
C20 O5 H5 109.3 . . ?
C20 O5 H19C 47.5 . . ?
H5 O5 H19C 120.0 . . ?
C2 N1 C6 119.1(3) . . ?
C2 N1 Fe1 114.0(2) . . ?
C6 N1 Fe1 126.3(2) . . ?
C8 N2 C12 119.3(3) . . ?
C8 N2 Fe1 115.3(2) . . ?
C12 N2 Fe1 125.2(2) . . ?
C14 N3 C18 119.0(3) . . ?
C14 N3 Fe2 113.5(2) . . ?
C18 N3 Fe2 127.3(3) . . ?
N5 N4 Fe2 121.2(3) . . ?
N6 N5 N4 178.0(4) . . ?
N8 N7 Fe2 125.2(3) . . ?
N9 N8 N7 178.3(5) . . ?
N11 N10 N11' 31.3(4) . . ?
N11 N10 Fe2 133.0(4) . . ?
N11' N10 Fe2 134.7(4) . . ?
N10 N11 N12 178.5(9) . . ?
N12' N11' N10 169.8(11) . . ?
O1 C1 C2 109.3(3) . . ?
O1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
O1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C3 121.7(3) . . ?
N1 C2 C1 115.4(3) . . ?
C3 C2 C1 122.9(4) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4B 120.1 . . ?
C5 C4 H4B 120.1 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
N1 C6 C5 121.5(4) . . ?
N1 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
O2 C7 C8 108.7(3) . . ?
O2 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
O2 C7 H7C 109.9 . . ?
C8 C7 H7C 109.9 . . ?
H7B C7 H7C 108.3 . . ?
N2 C8 C9 121.2(3) . . ?
N2 C8 C7 115.6(3) . . ?
C9 C8 C7 123.1(3) . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 118.3(4) . . ?
C12 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
N2 C12 C11 122.2(3) . . ?
N2 C12 H12A 118.9 . . ?
C11 C12 H12A 118.9 . . ?
O3 C13 C14 109.7(3) . . ?
O3 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
O3 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N3 C14 C15 122.2(3) . . ?
N3 C14 C13 114.8(3) . . ?
C15 C14 C13 123.1(3) . . ?
C16 C15 C14 118.1(4) . . ?
C16 C15 H15A 121.0 . . ?
C14 C15 H15A 121.0 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
N3 C18 C17 122.0(4) . . ?
N3 C18 H18A 119.0 . . ?
C17 C18 H18A 119.0 . . ?
O4 C19 H19A 109.4 . . ?
O4 C19 H19B 109.8 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.2 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C19 H20A 35.4 . . ?
H19A C19 H20A 133.6 . . ?
H19B C19 H20A 76.4 . . ?
H19C C19 H20A 111.4 . . ?
O4 C19 H20B 90.7 . . ?
H19A C19 H20B 22.0 . . ?
H19B C19 H20B 128.7 . . ?
H19C C19 H20B 106.7 . . ?
H20A C19 H20B 121.4 . . ?
O5 C20 H19A 102.1 . . ?
O5 C20 H19C 25.5 . . ?
H19A C20 H19C 90.3 . . ?
O5 C20 H20A 107.6 . . ?
H19A C20 H20A 95.8 . . ?
H19C C20 H20A 86.6 . . ?
O5 C20 H20B 109.9 . . ?
H19A C20 H20B 19.9 . . ?
H19C C20 H20B 105.0 . . ?
H20A C20 H20B 109.5 . . ?
O5 C20 H20C 110.9 . . ?
H19A C20 H20C 128.8 . . ?
H19C C20 H20C 133.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 O1 1.954(2) . ?
Fe1 O2 1.988(2) 3_757 ?
Fe1 O3 1.989(2) . ?
Fe1 O2 1.997(2) . ?
Fe1 N2 2.135(3) . ?
Fe1 N1 2.139(3) . ?
Fe2 N7 1.988(3) . ?
Fe2 N4 2.012(3) . ?
Fe2 N10 2.016(3) . ?
Fe2 O1 2.058(2) . ?
Fe2 O3 2.072(2) . ?
Fe2 N3 2.191(3) . ?
O1 C1 1.404(4) . ?
O2 C7 1.414(4) . ?
O2 Fe1 1.988(2) 3_757 ?
O3 C13 1.416(4) . ?
O4 C19 1.549(19) . ?
O4 H4 0.8400 . ?
O4 H20A 1.0361 . ?
O4 H20C 1.0376 . ?
O5 C20 1.430(13) . ?
O5 H5 0.8400 . ?
O5 H19C 0.6441 . ?
N1 C2 1.339(5) . ?
N1 C6 1.347(4) . ?
N2 C8 1.346(4) . ?
N2 C12 1.353(4) . ?
N3 C14 1.338(4) . ?
N3 C18 1.351(4) . ?
N4 N5 1.196(4) . ?
N5 N6 1.155(5) . ?
N7 N8 1.191(4) . ?
N8 N9 1.151(5) . ?
N10 N11 1.143(7) . ?
N10 N11' 1.199(9) . ?
N11 N12 1.168(10) . ?
N11' N12' 1.140(12) . ?
C1 C2 1.513(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.392(5) . ?
C3 C4 1.371(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.373(6) . ?
C4 H4B 0.9500 . ?
C5 C6 1.379(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.506(5) . ?
C7 H7B 0.9900 . ?
C7 H7C 0.9900 . ?
C8 C9 1.386(5) . ?
C9 C10 1.380(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.388(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.368(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.509(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.394(5) . ?
C15 C16 1.385(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.371(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H20A 0.7449 . ?
C19 H20B 1.0808 . ?
C20 H19A 1.1545 . ?
C20 H19C 1.1025 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
