#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:15:02 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178891 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/20/4112001.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_4112001
loop_
_publ_author_name
'Nathan J. Silvernail'
'Arne Roth'
'Charles E. Schulz'
'Bruce C. Noll'
'W. Robert Scheidt'
_publ_contact_author_address
;Dept. of Chemistry and Biochemistry                    
251 Nieuwland Science Hall
University of Notre Dame                         
Notre Dame, IN 46556-5670     
;
_publ_contact_author_email       scheidt.1@nd.edu
_publ_contact_author_fax         '01 574 631 4044'
_publ_contact_author_name        'W. Robert Scheidt'
_publ_contact_author_phone       '01 574 631 6816'
_publ_section_title
;
 Heme Carbonyls: Environmental Effects on \nC-O and Fe-C/C-O Bond Length
 Correlations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14422
_journal_page_last               14433
_journal_paper_doi               10.1021/ja053148x
_journal_volume                  127
_journal_year                    2005
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C50 H36 Fe N6 O'
_chemical_formula_sum            'C50 H36 Fe N6 O'
_chemical_formula_weight         792.70
_chemical_name_common            '[Fe(TPP)(1,2Me₂Im)(CO)]'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 102.8940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0577(8)
_cell_length_b                   18.8294(10)
_cell_length_c                   13.7197(7)
_cell_measurement_reflns_used    5803
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.65
_cell_volume                     3791.8(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2001)'
_computing_molecular_graphics    'Platon (Spek, 2004)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20612
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.76
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R.H. ACTA Cryst. (1995) A51, 33-38'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       tetragonal
_exptl_crystal_F_000             1648
_exptl_crystal_recrystallization_method 'liquid diffusion (toluene/hexane)'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0610P)²+3.1381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                4169
_reflns_number_total             4695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja053148xsi20050513_033515.cif
_cod_data_source_block           '[Fe(TPP)(1,2-Me~2~Im)(CO)]'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4112001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Fe Fe 1.0000 0.872673(14) 0.2500 0.01821(10) Uani 1 2 d S
N1 N 0.86716(8) 0.87229(6) 0.18397(9) 0.0202(2) Uani 1 1 d .
N2 N 0.96876(9) 0.87341(6) 0.38463(9) 0.0208(2) Uani 1 1 d .
C(a4 C 1.02836(10) 0.87507(7) 0.47692(11) 0.0215(3) Uani 1 1 d .
C(a3 C 0.88284(10) 0.87072(8) 0.40451(11) 0.0224(3) Uani 1 1 d .
C(a2 C 0.79480(10) 0.87565(8) 0.23045(11) 0.0221(3) Uani 1 1 d .
C(a1 C 0.82929(10) 0.87760(7) 0.08311(11) 0.0218(3) Uani 1 1 d .
C(b4 C 0.97883(11) 0.86997(8) 0.55564(12) 0.0255(3) Uani 1 1 d .
H(b4 H 1.0044 0.8687 0.6255 0.031 Uiso 1 1 calc R
C(b3 C 0.88937(11) 0.86733(8) 0.51096(12) 0.0265(3) Uani 1 1 d .
H(b3 H 0.8401 0.8639 0.5435 0.032 Uiso 1 1 calc R
C(b2 C 0.71033(10) 0.88365(9) 0.15694(12) 0.0267(3) Uani 1 1 d .
H(b2 H 0.6511 0.8875 0.1698 0.032 Uiso 1 1 calc R
C(b1 C 0.73164(10) 0.88467(9) 0.06629(12) 0.0260(3) Uani 1 1 d .
H(b1 H 0.6901 0.8892 0.0034 0.031 Uiso 1 1 calc R
C(m1 C 0.80068(10) 0.87300(8) 0.33349(12) 0.0229(3) Uani 1 1 d .
C(m2 C 0.87682(10) 0.87740(7) 0.00633(11) 0.0215(3) Uani 1 1 d .
C11 C 0.71360(11) 0.87712(9) 0.36925(12) 0.0285(3) Uani 1 1 d .
C12 C 0.69517(12) 0.93678(11) 0.42203(13) 0.0368(4) Uani 1 1 d .
H12 H 0.7395 0.9733 0.4386 0.044 Uiso 1 1 calc R
C13 C 0.61222(13) 0.94308(13) 0.45050(15) 0.0485(5) Uani 1 1 d .
H13 H 0.6002 0.9838 0.4863 0.058 Uiso 1 1 calc R
C14 C 0.54796(12) 0.89050(16) 0.42686(14) 0.0548(6) Uani 1 1 d .
H14 H 0.4911 0.8953 0.4453 0.066 Uiso 1 1 calc R
C15 C 0.56566(13) 0.83104(16) 0.37676(15) 0.0543(6) Uani 1 1 d .
H15 H 0.5212 0.7945 0.3615 0.065 Uiso 1 1 calc R
C16 C 0.64882(12) 0.82376(12) 0.34781(14) 0.0407(4) Uani 1 1 d .
H16 H 0.6546 0.7842 0.3126 0.049 Uiso 1 1 d R
C21 C 0.82290(10) 0.87614(8) -0.09959(11) 0.0221(3) Uani 1 1 d .
C22 C 0.82735(10) 0.93234(8) -0.16480(11) 0.0255(3) Uani 1 1 d .
H22 H 0.8640 0.9726 -0.1414 0.031 Uiso 1 1 calc R
C23 C 0.77853(11) 0.92988(9) -0.26388(12) 0.0295(3) Uani 1 1 d .
H23 H 0.7820 0.9684 -0.3076 0.035 Uiso 1 1 calc R
C24 C 0.72479(11) 0.87124(9) -0.29894(12) 0.0296(3) Uani 1 1 d .
H24 H 0.6916 0.8695 -0.3665 0.036 Uiso 1 1 calc R
C25 C 0.71997(10) 0.81513(9) -0.23451(12) 0.0285(3) Uani 1 1 d .
H25 H 0.6831 0.7750 -0.2581 0.034 Uiso 1 1 calc R
C26 C 0.76871(10) 0.81737(8) -0.13583(11) 0.0259(3) Uani 1 1 d .
H26 H 0.7652 0.7786 -0.0925 0.031 Uiso 1 1 calc R
C1 C 1.0000 0.96634(11) 0.2500 0.0212(4) Uani 1 2 d S
O1 O 1.0000 1.02677(9) 0.2500 0.0314(4) Uani 1 2 d S
C3 C 0.9781(2) 0.65576(17) 0.1523(2) 0.0252(6) Uani 0.50 1 d PG
H2 H 0.9689 0.6177 0.1086 0.030 Uiso 0.50 1 d PR
C4 C 0.9760(2) 0.72646(18) 0.1407(3) 0.0239(6) Uani 0.50 1 d P
H3 H 0.9733 0.7590 0.0738 0.029 Uiso 0.50 1 d PR
N5 N 0.9969(6) 0.76005(13) 0.2329(3) 0.0205(10) Uani 0.50 1 d P
C2 C 1.01118(19) 0.70785(16) 0.3001(3) 0.0206(5) Uani 0.50 1 d P
N6 N 1.0000 0.64359(10) 0.2500 0.0240(4) Uani 1 2 d S
C5 C 1.0368(2) 0.71493(18) 0.4095(3) 0.0264(7) Uani 0.50 1 d P
H4a H 0.9990 0.7373 0.4314 0.032 Uiso 0.50 1 d PR
H4b H 1.0756 0.7506 0.4224 0.032 Uiso 0.50 1 d PR
H4c H 1.0525 0.6687 0.4379 0.032 Uiso 0.50 1 d PR
C6 C 1.0140(3) 0.57362(17) 0.2996(3) 0.0332(7) Uani 0.50 1 d P
H5a H 1.0000 0.5379 0.2500 0.040 Uiso 1 2 d SR
H5b H 0.9843 0.5695 0.3449 0.040 Uiso 0.50 1 d PR
H5c H 1.0736 0.5613 0.3260 0.040 Uiso 0.50 1 d PR
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
C1 Fe N1 90.21(3) . .
C1 Fe N1 90.21(3) . 2_755
N1 Fe N1 179.58(7) . 2_755
C1 Fe N2 89.60(3) . .
N1 Fe N2 90.05(5) . .
N1 Fe N2 89.96(5) 2_755 .
C1 Fe N2 89.60(3) . 2_755
N1 Fe N2 89.96(5) . 2_755
N1 Fe N2 90.05(5) 2_755 2_755
N2 Fe N2 179.21(7) . 2_755
C1 Fe N5 173.85(9) . 2_755
N1 Fe N5 92.4(2) . 2_755
N1 Fe N5 87.2(2) 2_755 2_755
N2 Fe N5 84.81(13) . 2_755
N2 Fe N5 95.98(13) 2_755 2_755
C1 Fe N5 173.85(9) . .
N1 Fe N5 87.2(2) . .
N1 Fe N5 92.4(2) 2_755 .
N2 Fe N5 95.98(13) . .
N2 Fe N5 84.81(13) 2_755 .
N5 Fe N5 12.29(18) 2_755 .
C(a1 N1 C(a2 105.55(12) . .
C(a1 N1 Fe 126.99(10) . .
C(a2 N1 Fe 127.01(10) . .
C(a4 N2 C(a3 105.41(12) . .
C(a4 N2 Fe 127.41(10) . .
C(a3 N2 Fe 127.17(10) . .
N2 C(a4 C(m2 125.74(14) . 2_755
N2 C(a4 C(b4 110.23(13) . .
C(m2 C(a4 C(b4 123.94(14) 2_755 .
N2 C(a3 C(m1 125.80(14) . .
N2 C(a3 C(b3 110.25(13) . .
C(m1 C(a3 C(b3 123.93(14) . .
N1 C(a2 C(m1 125.95(14) . .
N1 C(a2 C(b2 110.18(13) . .
C(m1 C(a2 C(b2 123.86(14) . .
N1 C(a1 C(m2 126.11(14) . .
N1 C(a1 C(b1 110.25(13) . .
C(m2 C(a1 C(b1 123.64(14) . .
C(b3 C(b4 C(a4 106.96(13) . .
C(b3 C(b4 H(b4 126.5 . .
C(a4 C(b4 H(b4 126.5 . .
C(b4 C(b3 C(a3 107.07(13) . .
C(b4 C(b3 H(b3 126.5 . .
C(a3 C(b3 H(b3 126.5 . .
C(b1 C(b2 C(a2 106.92(13) . .
C(b1 C(b2 H(b2 126.5 . .
C(a2 C(b2 H(b2 126.5 . .
C(b2 C(b1 C(a1 107.10(13) . .
C(b2 C(b1 H(b1 126.4 . .
C(a1 C(b1 H(b1 126.4 . .
C(a3 C(m1 C(a2 123.64(14) . .
C(a3 C(m1 C11 118.48(14) . .
C(a2 C(m1 C11 117.78(13) . .
C(a4 C(m2 C(a1 123.54(14) 2_755 .
C(a4 C(m2 C21 118.19(13) 2_755 .
C(a1 C(m2 C21 118.20(13) . .
C16 C11 C12 118.77(16) . .
C16 C11 C(m1 121.21(15) . .
C12 C11 C(m1 119.98(15) . .
C13 C12 C11 120.49(19) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C14 C13 C12 120.1(2) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C15 C14 C13 120.15(17) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 120.5(2) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C11 C16 C15 120.0(2) . .
C11 C16 H16 124.4 . .
C15 C16 H16 115.6 . .
C22 C21 C26 118.63(14) . .
C22 C21 C(m2 121.07(13) . .
C26 C21 C(m2 120.28(13) . .
C23 C22 C21 120.60(15) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C24 C23 C22 120.22(15) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C25 C24 C23 119.52(14) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C26 C25 C24 120.38(15) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C21 120.65(14) . .
C25 C26 H26 119.7 . .
C21 C26 H26 119.7 . .
O1 C1 Fe 180.000(1) . .
C2 C3 N6 66.9(2) 2_755 .
N6 C3 C4 106.6(3) . .
C2 C3 C5 69.6(3) 2_755 2_755
N6 C3 C5 136.5(3) . 2_755
C2 C3 C6 124.4(3) 2_755 2_755
N6 C3 C6 57.51(17) . 2_755
C4 C3 C6 164.0(3) . 2_755
C5 C3 C6 165.8(3) 2_755 2_755
C2 C3 H2 173.8 2_755 .
N6 C3 H2 119.3 . .
C4 C3 H2 134.1 . .
C5 C3 H2 104.2 2_755 .
C6 C3 H2 61.8 2_755 .
C5 C4 C2 138.2(6) 2_755 2_755
C5 C4 C3 78.7(5) 2_755 .
C2 C4 C3 59.5(3) 2_755 .
C5 C4 N5 170.6(5) 2_755 .
C2 C4 N5 51.0(3) 2_755 .
C3 C4 N5 110.5(3) . .
C5 C4 N5 176.3(5) 2_755 2_755
C3 C4 N5 103.9(3) . 2_755
C5 C4 H3 53.4 2_755 .
C2 C4 H3 166.0 2_755 .
C3 C4 H3 130.5 . .
N5 C4 H3 117.9 . .
N5 C4 H3 124.6 2_755 .
N5 N5 C2 114.1(3) 2_755 2_755
N5 N5 C2 47.6(2) 2_755 .
C2 N5 C2 66.6(4) 2_755 .
N5 N5 C4 152.7(3) 2_755 .
C2 N5 C4 105.3(3) . .
C2 N5 C4 93.7(3) 2_755 2_755
C4 N5 C4 132.3(3) . 2_755
N5 N5 Fe 83.85(9) 2_755 .
C2 N5 Fe 161.9(3) 2_755 .
C2 N5 Fe 131.4(3) . .
C4 N5 Fe 123.3(2) . .
C4 N5 Fe 104.38(19) 2_755 .
C4 C2 N5 90.3(4) 2_755 2_755
C4 C2 C3 80.8(3) 2_755 2_755
N5 C2 C3 171.2(4) 2_755 2_755
C4 C2 N5 108.5(4) 2_755 .
C3 C2 N5 170.6(4) 2_755 .
C4 C2 C2 156.1(3) 2_755 2_755
N5 C2 C2 65.8(2) 2_755 2_755
C3 C2 C2 123.0(2) 2_755 2_755
N5 C2 C2 47.6(2) . 2_755
C4 C2 N6 142.8(4) 2_755 .
N5 C2 N6 126.8(3) 2_755 .
C3 C2 N6 62.0(2) 2_755 .
N5 C2 N6 108.6(3) . .
C2 C2 N6 61.04(14) 2_755 .
N5 C2 C5 109.0(3) 2_755 .
C3 C2 C5 62.2(3) 2_755 .
N5 C2 C5 127.2(3) . .
C2 C2 C5 174.75(18) 2_755 .
N6 C2 C5 124.2(3) . .
C3 N6 C3 160.1(3) . 2_755
C3 N6 C2 109.0(2) . .
C3 N6 C2 51.08(19) 2_755 .
C3 N6 C2 51.09(19) . 2_755
C3 N6 C2 109.0(2) 2_755 2_755
C2 N6 C2 57.9(3) . 2_755
C3 N6 C6 73.19(19) . 2_755
C3 N6 C6 126.7(2) 2_755 2_755
C2 N6 C6 177.20(19) . 2_755
C2 N6 C6 124.25(19) 2_755 2_755
C3 N6 C6 126.7(2) . .
C3 N6 C6 73.19(19) 2_755 .
C2 N6 C6 124.25(19) . .
C2 N6 C6 177.2(2) 2_755 .
C6 N6 C6 53.6(3) 2_755 .
C4 C5 C3 71.3(4) 2_755 2_755
C3 C5 C2 48.2(2) 2_755 .
C4 C5 H4a 98.0 2_755 .
C3 C5 H4a 127.4 2_755 .
C2 C5 H4a 112.2 . .
C4 C5 H4b 89.2 2_755 .
C3 C5 H4b 138.0 2_755 .
C2 C5 H4b 106.5 . .
H4a C5 H4b 91.1 . .
C4 C5 H4c 131.4 2_755 .
C3 C5 H4c 60.8 2_755 .
C2 C5 H4c 108.4 . .
H4a C5 H4c 116.5 . .
H4b C5 H4c 121.1 . .
C6 C6 N6 63.18(14) 2_755 .
C6 C6 C3 112.39(15) 2_755 2_755
N6 C6 C3 49.31(14) . 2_755
C6 C6 H5a 45.3 2_755 .
N6 C6 H5a 108.5 . .
C3 C6 H5a 157.5 2_755 .
C6 C6 H5b 130.6 2_755 .
N6 C6 H5b 112.0 . .
C3 C6 H5b 78.3 2_755 .
H5a C6 H5b 113.2 . .
C6 C6 H5c 117.5 2_755 .
N6 C6 H5c 115.7 . .
C3 C6 H5c 95.8 2_755 .
H5a C6 H5c 98.4 . .
H5b C6 H5c 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe C1 1.764(2) .
Fe N1 2.0032(12) .
Fe N1 2.0032(12) 2_755
Fe N2 2.0052(13) .
Fe N2 2.0052(13) 2_755
Fe N5 2.133(2) 2_755
Fe N5 2.133(2) .
N1 C(a1 1.3776(18) .
N1 C(a2 1.3812(18) .
N2 C(a4 1.3793(19) .
N2 C(a3 1.3815(19) .
C(a4 C(m2 1.395(2) 2_755
C(a4 C(b4 1.446(2) .
C(a3 C(m1 1.394(2) .
C(a3 C(b3 1.443(2) .
C(a2 C(m1 1.398(2) .
C(a2 C(b2 1.444(2) .
C(a1 C(m2 1.399(2) .
C(a1 C(b1 1.443(2) .
C(b4 C(b3 1.351(2) .
C(b4 H(b4 0.9500 .
C(b3 H(b3 0.9500 .
C(b2 C(b1 1.352(2) .
C(b2 H(b2 0.9500 .
C(b1 H(b1 0.9500 .
C(m1 C11 1.501(2) .
C(m2 C(a4 1.395(2) 2_755
C(m2 C21 1.498(2) .
C11 C16 1.385(3) .
C11 C12 1.398(3) .
C12 C13 1.394(2) .
C12 H12 0.9500 .
C13 C14 1.372(4) .
C13 H13 0.9500 .
C14 C15 1.371(4) .
C14 H14 0.9500 .
C15 C16 1.402(3) .
C15 H15 0.9500 .
C16 H16 0.9028 .
C21 C22 1.397(2) .
C21 C26 1.399(2) .
C22 C23 1.394(2) .
C22 H22 0.9500 .
C23 C24 1.390(2) .
C23 H23 0.9500 .
C24 C25 1.390(2) .
C24 H24 0.9500 .
C25 C26 1.389(2) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C1 O1 1.138(3) .
C3 C2 1.170(4) 2_755
C3 N6 1.327(3) .
C3 C4 1.340(5) .
C3 C5 1.388(5) 2_755
C3 C6 1.675(4) 2_755
C3 H2 0.9246 .
C4 C5 0.707(4) 2_755
C4 C2 0.866(4) 2_755
C4 N5 1.387(5) .
C4 N5 1.805(6) 2_755
C4 H3 1.0967 .
N5 N5 0.457(7) 2_755
N5 C2 1.078(4) 2_755
N5 C2 1.331(4) .
N5 C4 1.805(6) 2_755
C2 C4 0.866(4) 2_755
C2 N5 1.078(4) 2_755
C2 C3 1.170(4) 2_755
C2 C2 1.339(7) 2_755
C2 N6 1.383(4) .
C2 C5 1.471(5) .
N6 C3 1.327(3) 2_755
N6 C2 1.383(4) 2_755
N6 C6 1.476(3) 2_755
N6 C6 1.476(3) .
C5 C4 0.707(4) 2_755
C5 C3 1.388(5) 2_755
C5 H4a 0.8167 .
C5 H4b 0.8807 .
C5 H4c 0.9619 .
C6 C6 1.332(7) 2_755
C6 C3 1.675(4) 2_755
C6 H5a 0.9472 .
C6 H5b 0.8458 .
C6 H5c 0.9181 .
