#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/17/4331774.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_4331774
loop_
_publ_author_name
'Fu-Te Tsai'
'Yu-Ching Lee'
'Ming-Hsi Chiang'
'Wen-Feng Liaw'
_publ_section_title
;
 Nitrate-to-Nitrite-to-Nitric Oxide Conversion Modulated by
 Nitrate-Containing {Fe(NO)2}9 Dinitrosyl Iron Complex (DNIC)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              464
_journal_page_last               473
_journal_paper_doi               10.1021/ic3023437
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C36 H30 Fe0.5 N3 O6 P2'
_chemical_formula_weight         690.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 109.8290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.6357(4)
_cell_length_b                   20.3175(4)
_cell_length_c                   20.8288(5)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3456
_cell_measurement_theta_min      2.2770
_cell_volume                     6622.6(3)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29394
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       Lump
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0289
_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)+(0.0767P)²+3.9646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                6137
_reflns_number_total             6763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3023437_si_003_1.cif
_cod_data_source_block           100549lt_0m
_cod_original_formula_sum        'C36 H30 Fe0.50 N3 O6 P2'
_cod_database_code               4331774
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
Fe1 Fe 0.0000 0.049903(16) 0.2500 0.01559(11) Uani 1 2 d S
P1 P 0.94753(3) 0.347995(19) 0.54697(2) 0.01137(12) Uani 1 1 d .
P2 P 0.97777(3) 0.301199(19) 0.42447(2) 0.01166(12) Uani 1 1 d .
N1 N 0.95261(9) 0.35241(7) 0.47254(7) 0.0147(3) Uani 1 1 d .
N2 N -0.10716(9) -0.00359(7) 0.30449(8) 0.0209(3) Uani 1 1 d .
N3 N 0.11863(9) 0.10147(7) 0.35836(8) 0.0190(3) Uani 1 1 d .
O1 O -0.06064(8) -0.03533(6) 0.27810(7) 0.0246(3) Uani 1 1 d .
O2 O -0.15806(9) -0.03160(7) 0.32639(8) 0.0323(3) Uani 1 1 d .
O3 O -0.09869(9) 0.05830(6) 0.30602(7) 0.0259(3) Uani 1 1 d .
O4 O 0.06296(8) 0.13464(6) 0.31206(6) 0.0203(3) Uani 1 1 d .
O5 O 0.11284(8) 0.03963(6) 0.35186(7) 0.0244(3) Uani 1 1 d .
O6 O 0.17437(8) 0.12860(7) 0.40526(7) 0.0282(3) Uani 1 1 d .
C1 C 0.85451(10) 0.39235(8) 0.54885(8) 0.0132(3) Uani 1 1 d .
C2 C 0.82703(11) 0.44690(8) 0.50585(9) 0.0159(3) Uani 1 1 d .
H2 H 0.8554 0.4584 0.4748 0.019 Uiso 1 1 calc R
C3 C 0.75826(11) 0.48422(8) 0.50868(9) 0.0195(4) Uani 1 1 d .
H3 H 0.7391 0.5210 0.4793 0.023 Uiso 1 1 calc R
C4 C 0.71763(11) 0.46743(9) 0.55476(10) 0.0207(4) Uani 1 1 d .
H4 H 0.6709 0.4931 0.5568 0.025 Uiso 1 1 calc R
C5 C 0.74456(11) 0.41356(9) 0.59776(9) 0.0187(4) Uani 1 1 d .
H5 H 0.7164 0.4026 0.6291 0.022 Uiso 1 1 calc R
C6 C 0.81302(10) 0.37570(8) 0.59484(9) 0.0155(3) Uani 1 1 d .
H6 H 0.8315 0.3387 0.6240 0.019 Uiso 1 1 calc R
C7 C 1.03801(10) 0.38829(7) 0.60816(8) 0.0132(3) Uani 1 1 d .
C8 C 1.10478(11) 0.41212(8) 0.58844(9) 0.0166(3) Uani 1 1 d .
H8 H 1.1031 0.4070 0.5427 0.020 Uiso 1 1 calc R
C9 C 1.17397(11) 0.44342(8) 0.63615(9) 0.0189(4) Uani 1 1 d .
H9 H 1.2195 0.4597 0.6228 0.023 Uiso 1 1 calc R
C10 C 1.17655(11) 0.45089(8) 0.70291(9) 0.0189(4) Uani 1 1 d .
H10 H 1.2240 0.4721 0.7354 0.023 Uiso 1 1 calc R
C11 C 1.10978(11) 0.42739(9) 0.72250(9) 0.0186(4) Uani 1 1 d .
H11 H 1.1116 0.4327 0.7683 0.022 Uiso 1 1 calc R
C12 C 1.04087(11) 0.39634(8) 0.67542(9) 0.0161(3) Uani 1 1 d .
H12 H 0.9953 0.3804 0.6889 0.019 Uiso 1 1 calc R
C13 C 0.93994(10) 0.26653(8) 0.57816(8) 0.0136(3) Uani 1 1 d .
C14 C 1.00425(11) 0.23855(8) 0.63265(9) 0.0205(4) Uani 1 1 d .
H14 H 1.0543 0.2632 0.6558 0.025 Uiso 1 1 calc R
C15 C 0.99572(12) 0.17462(9) 0.65353(10) 0.0242(4) Uani 1 1 d .
H15 H 1.0400 0.1557 0.6907 0.029 Uiso 1 1 calc R
C16 C 0.92282(12) 0.13854(8) 0.62016(10) 0.0209(4) Uani 1 1 d .
H16 H 0.9168 0.0951 0.6347 0.025 Uiso 1 1 calc R
C17 C 0.85853(11) 0.16597(8) 0.56534(9) 0.0185(4) Uani 1 1 d .
H17 H 0.8087 0.1411 0.5424 0.022 Uiso 1 1 calc R
C18 C 0.86684(10) 0.22947(8) 0.54401(9) 0.0159(3) Uani 1 1 d .
H18 H 0.8230 0.2479 0.5062 0.019 Uiso 1 1 calc R
C19 C 0.88262(10) 0.26792(8) 0.36226(8) 0.0142(3) Uani 1 1 d .
C20 C 0.88674(11) 0.21630(8) 0.31924(9) 0.0168(3) Uani 1 1 d .
H20 H 0.9399 0.1957 0.3245 0.020 Uiso 1 1 calc R
C21 C 0.81270(11) 0.19525(8) 0.26872(9) 0.0197(4) Uani 1 1 d .
H21 H 0.8150 0.1600 0.2395 0.024 Uiso 1 1 calc R
C22 C 0.73552(11) 0.22562(9) 0.26093(10) 0.0237(4) Uani 1 1 d .
H22 H 0.6851 0.2110 0.2262 0.028 Uiso 1 1 calc R
C23 C 0.73087(12) 0.27712(10) 0.30328(10) 0.0256(4) Uani 1 1 d .
H23 H 0.6776 0.2977 0.2975 0.031 Uiso 1 1 calc R
C24 C 0.80441(11) 0.29838(9) 0.35402(9) 0.0201(4) Uani 1 1 d .
H24 H 0.8016 0.3336 0.3832 0.024 Uiso 1 1 calc R
C25 C 1.04657(10) 0.23637(8) 0.47040(8) 0.0144(3) Uani 1 1 d .
C26 C 1.13077(11) 0.25397(8) 0.50853(9) 0.0172(3) Uani 1 1 d .
H26 H 1.1512 0.2967 0.5038 0.021 Uiso 1 1 calc R
C27 C 1.18428(12) 0.20914(9) 0.55322(9) 0.0220(4) Uani 1 1 d .
H27 H 1.2412 0.2212 0.5792 0.026 Uiso 1 1 calc R
C28 C 1.15445(12) 0.14660(9) 0.55994(10) 0.0243(4) Uani 1 1 d .
H28 H 1.1908 0.1161 0.5909 0.029 Uiso 1 1 calc R
C29 C 1.07147(12) 0.12856(9) 0.52145(10) 0.0236(4) Uani 1 1 d .
H29 H 1.0517 0.0855 0.5258 0.028 Uiso 1 1 calc R
C30 C 1.01719(11) 0.17294(8) 0.47664(9) 0.0187(4) Uani 1 1 d .
H30 H 0.9605 0.1604 0.4504 0.022 Uiso 1 1 calc R
C31 C 1.03517(10) 0.34512(8) 0.37890(8) 0.0134(3) Uani 1 1 d .
C32 C 1.03716(11) 0.41373(8) 0.38036(9) 0.0186(4) Uani 1 1 d .
H32 H 1.0077 0.4373 0.4049 0.022 Uiso 1 1 calc R
C33 C 1.08263(13) 0.44729(9) 0.34562(10) 0.0236(4) Uani 1 1 d .
H33 H 1.0850 0.4940 0.3471 0.028 Uiso 1 1 calc R
C34 C 1.12454(12) 0.41301(9) 0.30891(9) 0.0217(4) Uani 1 1 d .
H34 H 1.1553 0.4363 0.2851 0.026 Uiso 1 1 calc R
C35 C 1.12178(11) 0.34468(9) 0.30675(9) 0.0182(4) Uani 1 1 d .
H35 H 1.1504 0.3214 0.2813 0.022 Uiso 1 1 calc R
C36 C 1.07740(11) 0.31036(8) 0.34170(9) 0.0162(3) Uani 1 1 d .
H36 H 1.0757 0.2636 0.3404 0.019 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'
P P 0.1023 0.0942 '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
O1 Fe1 O1 74.92(7) . 2
O1 Fe1 O4 129.54(5) . .
O1 Fe1 O4 127.53(5) 2 .
O1 Fe1 O4 127.53(5) . 2
O1 Fe1 O4 129.54(5) 2 2
O4 Fe1 O4 76.61(6) . 2
O1 Fe1 O5 82.49(5) . 2
O1 Fe1 O5 89.29(5) 2 2
O4 Fe1 O5 133.38(5) . 2
O4 Fe1 O5 56.95(4) 2 2
O1 Fe1 O5 89.29(5) . .
O1 Fe1 O5 82.50(5) 2 .
O4 Fe1 O5 56.94(4) . .
O4 Fe1 O5 133.38(5) 2 .
O5 Fe1 O5 169.66(6) 2 .
O1 Fe1 O3 56.85(5) . .
O1 Fe1 O3 131.57(5) 2 .
O4 Fe1 O3 85.64(5) . .
O4 Fe1 O3 87.75(5) 2 .
O5 Fe1 O3 88.59(5) 2 .
O5 Fe1 O3 92.17(5) . .
O1 Fe1 O3 131.57(5) . 2
O1 Fe1 O3 56.84(5) 2 2
O4 Fe1 O3 87.75(5) . 2
O4 Fe1 O3 85.63(5) 2 2
O5 Fe1 O3 92.17(5) 2 2
O5 Fe1 O3 88.59(5) . 2
O3 Fe1 O3 171.57(6) . 2
N1 P1 C13 116.07(7) . .
N1 P1 C1 108.92(7) . .
C13 P1 C1 106.64(7) . .
N1 P1 C7 110.91(8) . .
C13 P1 C7 107.84(7) . .
C1 P1 C7 105.92(7) . .
N1 P2 C25 113.58(8) . .
N1 P2 C31 107.90(8) . .
C25 P2 C31 106.82(8) . .
N1 P2 C19 110.02(8) . .
C25 P2 C19 110.72(8) . .
C31 P2 C19 107.53(7) . .
P1 N1 P2 133.63(9) . .
O2 N2 O3 122.41(15) . .
O2 N2 O1 121.63(15) . .
O3 N2 O1 115.95(14) . .
O6 N3 O5 122.81(15) . .
O6 N3 O4 121.49(15) . .
O5 N3 O4 115.69(14) . .
N2 O1 Fe1 96.81(10) . .
N2 O3 Fe1 90.35(10) . .
N3 O4 Fe1 96.30(10) . .
N3 O5 Fe1 90.99(9) . .
C6 C1 C2 119.96(15) . .
C6 C1 P1 121.37(12) . .
C2 C1 P1 118.56(13) . .
C3 C2 C1 119.94(16) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 119.67(16) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 120.82(16) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 119.80(16) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C1 119.80(15) . .
C5 C6 H6 120.1 . .
C1 C6 H6 120.1 . .
C12 C7 C8 119.70(15) . .
C12 C7 P1 119.90(12) . .
C8 C7 P1 120.40(13) . .
C9 C8 C7 119.75(16) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C10 C9 C8 120.19(16) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 120.07(16) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 120.07(16) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C7 120.23(15) . .
C11 C12 H12 119.9 . .
C7 C12 H12 119.9 . .
C14 C13 C18 119.33(15) . .
C14 C13 P1 122.85(13) . .
C18 C13 P1 117.78(12) . .
C13 C14 C15 120.31(16) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C16 C15 C14 120.11(16) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 119.93(16) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C18 C17 C16 120.27(16) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C13 120.05(16) . .
C17 C18 H18 120.0 . .
C13 C18 H18 120.0 . .
C20 C19 C24 120.01(15) . .
C20 C19 P2 121.38(12) . .
C24 C19 P2 118.42(13) . .
C21 C20 C19 119.59(15) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C22 C21 C20 120.05(16) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.76(16) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C24 C23 C22 119.62(16) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C23 C24 C19 119.96(16) . .
C23 C24 H24 120.0 . .
C19 C24 H24 120.0 . .
C30 C25 C26 119.69(15) . .
C30 C25 P2 123.08(13) . .
C26 C25 P2 116.68(12) . .
C27 C26 C25 120.19(16) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C26 C27 C28 119.89(17) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C27 C28 C29 120.15(17) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C30 C29 C28 120.57(17) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C29 C30 C25 119.50(17) . .
C29 C30 H30 120.3 . .
C25 C30 H30 120.3 . .
C32 C31 C36 120.22(15) . .
C32 C31 P2 119.89(13) . .
C36 C31 P2 119.88(12) . .
C33 C32 C31 119.49(16) . .
C33 C32 H32 120.3 . .
C31 C32 H32 120.3 . .
C34 C33 C32 120.37(16) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C35 120.21(16) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C36 C35 C34 120.18(16) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C35 C36 C31 119.52(16) . .
C35 C36 H36 120.2 . .
C31 C36 H36 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.1815(13) .
Fe1 O1 2.1815(13) 2
Fe1 O4 2.1940(13) .
Fe1 O4 2.1940(13) 2
Fe1 O5 2.3166(13) 2
Fe1 O5 2.3166(13) .
Fe1 O3 2.3206(13) .
Fe1 O3 2.3207(13) 2
P1 N1 1.5836(14) .
P1 C13 1.7982(16) .
P1 C1 1.8025(16) .
P1 C7 1.8051(17) .
P2 N1 1.5952(14) .
P2 C25 1.7936(16) .
P2 C31 1.7955(17) .
P2 C19 1.8029(17) .
N2 O2 1.229(2) .
N2 O3 1.2644(19) .
N2 O1 1.267(2) .
N3 O6 1.226(2) .
N3 O5 1.2639(19) .
N3 O4 1.2791(19) .
C1 C6 1.399(2) .
C1 C2 1.401(2) .
C2 C3 1.390(2) .
C2 H2 0.9500 .
C3 C4 1.391(3) .
C3 H3 0.9500 .
C4 C5 1.389(3) .
C4 H4 0.9500 .
C5 C6 1.393(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.395(2) .
C7 C8 1.395(2) .
C8 C9 1.393(2) .
C8 H8 0.9500 .
C9 C10 1.385(3) .
C9 H9 0.9500 .
C10 C11 1.391(3) .
C10 H10 0.9500 .
C11 C12 1.382(2) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.390(2) .
C13 C18 1.402(2) .
C14 C15 1.392(2) .
C14 H14 0.9500 .
C15 C16 1.385(3) .
C15 H15 0.9500 .
C16 C17 1.389(3) .
C16 H16 0.9500 .
C17 C18 1.387(2) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.396(2) .
C19 C24 1.398(2) .
C20 C21 1.389(2) .
C20 H20 0.9500 .
C21 C22 1.384(3) .
C21 H21 0.9500 .
C22 C23 1.388(3) .
C22 H22 0.9500 .
C23 C24 1.387(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.400(2) .
C25 C26 1.402(2) .
C26 C27 1.388(2) .
C26 H26 0.9500 .
C27 C28 1.388(3) .
C27 H27 0.9500 .
C28 C29 1.390(3) .
C28 H28 0.9500 .
C29 C30 1.389(3) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.394(2) .
C31 C36 1.401(2) .
C32 C33 1.390(3) .
C32 H32 0.9500 .
C33 C34 1.385(3) .
C33 H33 0.9500 .
C34 C35 1.389(2) .
C34 H34 0.9500 .
C35 C36 1.388(2) .
C35 H35 0.9500 .
C36 H36 0.9500 .
