#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:51:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179350 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/47/4324763.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_4324763
loop_
_publ_author_name
'Sarah K. Russell'
'Carsten Milsmann'
'Emil Lobkovsky'
'Thomas Weyhermüller'
'Paul J. Chirik'
_publ_section_title
;
 Synthesis, Electronic Structure, and Catalytic Activity of Reduced
 Bis(aldimino)pyridine Iron Compounds: Experimental Evidence for Ligand
 Participation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3159
_journal_page_last               3169
_journal_paper_doi               10.1021/ic102186q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C35 H45 Fe N3, 0.5(C6 H14)'
_chemical_formula_sum            'C38 H52 Fe N3'
_chemical_formula_weight         606.68
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.958(2)
_cell_angle_beta                 104.666(2)
_cell_angle_gamma                109.051(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0851(4)
_cell_length_b                   12.1329(6)
_cell_length_c                   16.6443(7)
_cell_measurement_reflns_used    7776
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.40
_cell_volume                     1648.76(13)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega 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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23513
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_correction_T_min  0.8289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       needle
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7429
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0781P)²+0.5835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                5856
_reflns_number_total             7429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102186q_si_001_4.cif
_cod_data_source_block           sr13
_cod_database_code               4324763
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 0.98895(3) 0.83756(2) 0.301999(18) 0.01734(10) Uani 1 1 d . . .
N1 N 0.9521(2) 0.89489(15) 0.19397(11) 0.0203(4) Uani 1 1 d . A .
N2 N 0.9960(2) 0.71562(15) 0.22979(11) 0.0209(4) Uani 1 1 d . A .
N3 N 0.9550(2) 0.71084(14) 0.36901(11) 0.0188(4) Uani 1 1 d . A .
C1 C 0.9755(3) 0.8331(2) 0.13164(14) 0.0256(5) Uani 1 1 d . . .
C2 C 1.0047(3) 0.72951(19) 0.15033(14) 0.0243(5) Uani 1 1 d . A .
C3 C 1.0375(3) 0.6473(2) 0.10039(16) 0.0333(5) Uani 1 1 d . . .
C4 C 1.0587(4) 0.5497(2) 0.13266(17) 0.0385(6) Uani 1 1 d . A .
C5 C 1.0423(3) 0.5326(2) 0.21162(16) 0.0334(5) Uani 1 1 d . . .
C6 C 1.0087(3) 0.61581(18) 0.25978(14) 0.0229(4) Uani 1 1 d . A .
C7 C 0.9802(3) 0.61542(18) 0.33868(14) 0.0226(4) Uani 1 1 d . . .
C8 C 0.9169(3) 0.99891(19) 0.17451(13) 0.0222(4) Uani 1 1 d . . .
C9 C 0.7565(3) 0.9966(2) 0.16261(14) 0.0261(5) Uani 1 1 d . A .
C10 C 0.7263(3) 1.0985(2) 0.14575(18) 0.0355(6) Uani 1 1 d . . .
C11 C 0.8479(3) 1.1991(2) 0.1397(2) 0.0412(7) Uani 1 1 d . A .
C12 C 1.0028(3) 1.1989(2) 0.14984(18) 0.0347(6) Uani 1 1 d . . .
C13 C 1.0409(3) 1.09913(19) 0.16740(14) 0.0246(5) Uani 1 1 d . A .
C14 C 0.6166(3) 0.8846(2) 0.16075(16) 0.0292(5) Uani 1 1 d . . .
C15 C 0.4943(3) 0.9063(3) 0.20146(19) 0.0417(6) Uani 1 1 d . A .
H15A H 0.4416 0.9547 0.1698 0.063 Uiso 1 1 calc R . .
H15B H 0.5508 0.9481 0.2600 0.063 Uiso 1 1 calc R . .
H15C H 0.4114 0.8302 0.2008 0.063 Uiso 1 1 calc R . .
C16 C 0.5289(4) 0.8200(3) 0.06948(19) 0.0576(9) Uani 1 1 d . A .
H16A H 0.4413 0.7462 0.0684 0.086 Uiso 1 1 calc R . .
H16B H 0.6067 0.8016 0.0444 0.086 Uiso 1 1 calc R . .
H16C H 0.4825 0.8708 0.0371 0.086 Uiso 1 1 calc R . .
C17 C 1.2125(3) 1.1021(2) 0.17338(15) 0.0269(5) Uani 1 1 d . . .
C18 C 1.2401(3) 1.1033(3) 0.08651(17) 0.0404(6) Uani 1 1 d . A .
H18A H 1.2301 1.1749 0.0664 0.061 Uiso 1 1 calc R . .
H18B H 1.1583 1.0330 0.0466 0.061 Uiso 1 1 calc R . .
H18C H 1.3495 1.1029 0.0908 0.061 Uiso 1 1 calc R . .
C19 C 1.3459(3) 1.2073(2) 0.23764(18) 0.0377(6) Uani 1 1 d . A .
H19A H 1.4529 1.2035 0.2400 0.056 Uiso 1 1 calc R . .
H19B H 1.3295 1.2043 0.2935 0.056 Uiso 1 1 calc R . .
H19C H 1.3406 1.2816 0.2206 0.056 Uiso 1 1 calc R . .
C20 C 0.9188(3) 0.70718(17) 0.44836(13) 0.0200(4) Uani 1 1 d . . .
C21 C 1.0428(3) 0.71934(18) 0.52282(14) 0.0208(4) Uani 1 1 d . A .
C22 C 1.0034(3) 0.7121(2) 0.59827(15) 0.0281(5) Uani 1 1 d . . .
C23 C 0.8467(3) 0.6923(2) 0.60064(16) 0.0335(5) Uani 1 1 d . A .
C24 C 0.7267(3) 0.6810(2) 0.52680(17) 0.0318(5) Uani 1 1 d . . .
C25 C 0.7583(3) 0.68843(19) 0.44960(15) 0.0243(5) Uani 1 1 d . A .
C26 C 1.2167(3) 0.73621(19) 0.52382(15) 0.0238(4) Uani 1 1 d . . .
C27 C 1.2585(3) 0.6295(2) 0.55025(19) 0.0364(6) Uani 1 1 d . A .
H27A H 1.2523 0.6236 0.6077 0.055 Uiso 1 1 calc R . .
H27B H 1.3693 0.6399 0.5487 0.055 Uiso 1 1 calc R . .
H27C H 1.1808 0.5568 0.5112 0.055 Uiso 1 1 calc R . .
C28 C 1.3409(3) 0.8510(2) 0.58228(18) 0.0384(6) Uani 1 1 d . A .
H28A H 1.3131 0.9186 0.5649 0.058 Uiso 1 1 calc R . .
H28B H 1.4503 0.8605 0.5788 0.058 Uiso 1 1 calc R . .
H28C H 1.3388 0.8473 0.6406 0.058 Uiso 1 1 calc R . .
C29 C 0.6195(3) 0.6692(2) 0.37013(16) 0.0290(5) Uani 1 1 d . . .
C30 C 0.5247(4) 0.5366(3) 0.3370(2) 0.0520(8) Uani 1 1 d . A .
H30A H 0.5988 0.4983 0.3256 0.078 Uiso 1 1 calc R . .
H30B H 0.4377 0.5253 0.2848 0.078 Uiso 1 1 calc R . .
H30C H 0.4767 0.5012 0.3795 0.078 Uiso 1 1 calc R . .
C31 C 0.5011(3) 0.7297(3) 0.3831(2) 0.0472(7) Uani 1 1 d . A .
H31A H 0.4435 0.6920 0.4217 0.071 Uiso 1 1 calc R . .
H31B H 0.4218 0.7219 0.3286 0.071 Uiso 1 1 calc R . .
H31C H 0.5622 0.8140 0.4073 0.071 Uiso 1 1 calc R . .
C32 C 1.2456(19) 0.9259(16) 0.3557(13) 0.023(3) Uani 0.601(7) 1 d PDU A 1
H32A H 1.2983 0.9024 0.4076 0.028 Uiso 0.601(7) 1 calc PR A 1
H32B H 1.3114 0.9421 0.3159 0.028 Uiso 0.601(7) 1 calc PR A 1
C33 C 1.1588(4) 0.9991(3) 0.3645(3) 0.0232(11) Uani 0.601(7) 1 d PDU A 1
H33A H 1.1733 1.0712 0.3379 0.028 Uiso 0.601(7) 1 calc PR A 1
C34 C 1.0383(5) 0.9613(3) 0.4071(3) 0.0236(11) Uani 0.601(7) 1 d PDU A 1
H34A H 1.0673 0.9427 0.4650 0.028 Uiso 0.601(7) 1 calc PR A 1
C35 C 0.8790(9) 0.9471(15) 0.3650(10) 0.025(3) Uani 0.601(7) 1 d PDU A 1
H35A H 0.8609 1.0135 0.3386 0.030 Uiso 0.601(7) 1 calc PR A 1
H35B H 0.7932 0.9051 0.3899 0.030 Uiso 0.601(7) 1 calc PR A 1
C32' C 1.252(3) 0.936(3) 0.3562(19) 0.025(4) Uani 0.399(7) 1 d PDU A 2
H32C H 1.3205 0.8894 0.3776 0.030 Uiso 0.399(7) 1 calc PR A 2
H32D H 1.3029 1.0000 0.3282 0.030 Uiso 0.399(7) 1 calc PR A 2
C33' C 1.1573(7) 0.9579(5) 0.4052(4) 0.0222(15) Uani 0.399(7) 1 d PDU A 2
H33B H 1.1713 0.9401 0.4636 0.027 Uiso 0.399(7) 1 calc PR A 2
C34' C 1.0361(7) 1.0040(5) 0.3669(4) 0.0240(16) Uani 0.399(7) 1 d PDU A 2
H34B H 1.0641 1.0758 0.3403 0.029 Uiso 0.399(7) 1 calc PR A 2
C35' C 0.8775(13) 0.939(2) 0.3617(14) 0.027(5) Uani 0.399(7) 1 d PDU A 2
H35C H 0.7914 0.9605 0.3241 0.033 Uiso 0.399(7) 1 calc PR A 2
H35D H 0.8554 0.9185 0.4148 0.033 Uiso 0.399(7) 1 calc PR A 2
C1S C 0.4388(8) 0.4810(6) 0.0229(4) 0.128(2) Uani 1 1 d . . .
H1SA H 0.3623 0.5239 0.0098 0.154 Uiso 1 1 calc R . .
H1SB H 0.3751 0.3951 0.0032 0.154 Uiso 1 1 calc R . .
C2S C 0.6004(8) 0.4373(8) 0.1264(4) 0.150(3) Uani 1 1 d . . .
H2SA H 0.6571 0.4498 0.1869 0.225 Uiso 1 1 calc R . .
H2SB H 0.6807 0.4573 0.0952 0.225 Uiso 1 1 calc R . .
H2SC H 0.5284 0.3540 0.1065 0.225 Uiso 1 1 calc R . .
C3S C 0.5150(13) 0.5041(10) 0.1144(6) 0.190(4) Uani 1 1 d . . .
H3SA H 0.5855 0.5887 0.1350 0.228 Uiso 1 1 calc R . .
H3SB H 0.4310 0.4837 0.1442 0.228 Uiso 1 1 calc R . .
H26 H 1.222(3) 0.734(2) 0.4652(15) 0.018(6) Uiso 1 1 d . . .
H1 H 0.961(3) 0.856(2) 0.0777(17) 0.026(6) Uiso 1 1 d . . .
H14 H 0.663(3) 0.839(2) 0.1894(16) 0.024(6) Uiso 1 1 d . . .
H17 H 1.219(3) 1.030(2) 0.1888(16) 0.023(6) Uiso 1 1 d . . .
H10 H 0.617(3) 1.097(2) 0.1373(18) 0.039(7) Uiso 1 1 d . . .
H24 H 0.618(3) 0.666(2) 0.5287(17) 0.034(7) Uiso 1 1 d . . .
H29 H 0.666(3) 0.700(2) 0.3301(16) 0.022(6) Uiso 1 1 d . . .
H12 H 1.082(3) 1.266(3) 0.1450(18) 0.039(8) Uiso 1 1 d . . .
H22 H 1.089(3) 0.723(2) 0.6502(18) 0.033(7) Uiso 1 1 d . . .
H3 H 1.045(3) 0.660(2) 0.0481(17) 0.027(6) Uiso 1 1 d . . .
H5 H 1.052(3) 0.465(2) 0.2320(18) 0.037(7) Uiso 1 1 d . . .
H11 H 0.825(4) 1.258(3) 0.132(2) 0.049(9) Uiso 1 1 d . . .
H4 H 1.076(3) 0.496(3) 0.0964(19) 0.041(8) Uiso 1 1 d . . .
H23 H 0.822(4) 0.683(3) 0.651(2) 0.046(8) Uiso 1 1 d . . .
H7 H 0.972(3) 0.551(2) 0.3674(18) 0.039(8) Uiso 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 0.0033 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'
Fe Fe 0.3463 0.8444 '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'
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_3
N2 Fe1 N3 79.41(7) .
N2 Fe1 N1 78.89(7) .
N3 Fe1 N1 151.92(7) .
N2 Fe1 C33 132.59(12) .
N3 Fe1 C33 116.05(14) .
N1 Fe1 C33 91.82(14) .
N2 Fe1 C33' 133.44(17) .
N3 Fe1 C33' 91.37(19) .
N1 Fe1 C33' 116.55(19) .
C33 Fe1 C33' 24.73(17) .
N2 Fe1 C34 162.08(13) .
N3 Fe1 C34 90.33(14) .
N1 Fe1 C34 114.90(14) .
C33 Fe1 C34 40.71(16) .
C33' Fe1 C34 31.18(18) .
N2 Fe1 C34' 162.03(19) .
N3 Fe1 C34' 114.8(2) .
N1 Fe1 C34' 90.3(2) .
C33 Fe1 C34' 32.42(19) .
C33' Fe1 C34' 40.6(2) .
C34 Fe1 C34' 24.68(18) .
N2 Fe1 C32' 98.7(5) .
N3 Fe1 C32' 101.2(9) .
N1 Fe1 C32' 99.5(9) .
C33 Fe1 C32' 36.7(6) .
C33' Fe1 C32' 38.2(5) .
C34 Fe1 C32' 68.7(5) .
C34' Fe1 C32' 68.7(5) .
N2 Fe1 C32 97.1(3) .
N3 Fe1 C32 99.1(6) .
N1 Fe1 C32 101.0(6) .
C33 Fe1 C32 38.8(4) .
C33' Fe1 C32 39.1(4) .
C34 Fe1 C32 69.9(4) .
C34' Fe1 C32 70.7(4) .
C32' Fe1 C32 2.4(12) .
N2 Fe1 C35 158.0(3) .
N3 Fe1 C35 97.3(4) .
N1 Fe1 C35 96.2(4) .
C33 Fe1 C35 68.4(3) .
C33' Fe1 C35 67.9(3) .
C34 Fe1 C35 37.3(3) .
C34' Fe1 C35 36.5(4) .
C32' Fe1 C35 103.2(5) .
C32 Fe1 C35 104.9(4) .
N2 Fe1 C35' 156.7(4) .
N3 Fe1 C35' 96.6(6) .
N1 Fe1 C35' 96.3(6) .
C33 Fe1 C35' 69.8(5) .
C33' Fe1 C35' 69.1(5) .
C34 Fe1 C35' 38.4(5) .
C34' Fe1 C35' 37.9(5) .
C32' Fe1 C35' 104.6(6) .
C32 Fe1 C35' 106.2(5) .
C35 Fe1 C35' 1.4(7) .
C1 N1 C8 115.30(18) .
C1 N1 Fe1 114.74(14) .
C8 N1 Fe1 129.74(14) .
C2 N2 C6 120.24(18) .
C2 N2 Fe1 120.22(14) .
C6 N2 Fe1 119.23(15) .
C7 N3 C20 114.61(17) .
C7 N3 Fe1 114.47(15) .
C20 N3 Fe1 130.76(13) .
N1 C1 C2 114.9(2) .
N2 C2 C3 120.8(2) .
N2 C2 C1 109.72(19) .
C3 C2 C1 129.4(2) .
C4 C3 C2 118.6(2) .
C5 C4 C3 120.5(2) .
C4 C5 C6 119.5(2) .
N2 C6 C5 120.1(2) .
N2 C6 C7 110.03(18) .
C5 C6 C7 129.9(2) .
N3 C7 C6 115.09(19) .
C13 C8 C9 121.46(19) .
C13 C8 N1 119.83(19) .
C9 C8 N1 118.71(18) .
C10 C9 C8 117.7(2) .
C10 C9 C14 120.0(2) .
C8 C9 C14 122.13(19) .
C11 C10 C9 121.7(2) .
C12 C11 C10 119.8(2) .
C11 C12 C13 121.2(2) .
C12 C13 C8 118.2(2) .
C12 C13 C17 118.7(2) .
C8 C13 C17 123.06(19) .
C15 C14 C9 114.0(2) .
C15 C14 C16 109.6(2) .
C9 C14 C16 109.4(2) .
C13 C17 C18 110.22(19) .
C13 C17 C19 113.0(2) .
C18 C17 C19 110.0(2) .
C21 C20 C25 121.1(2) .
C21 C20 N3 119.72(18) .
C25 C20 N3 119.17(18) .
C22 C21 C20 118.6(2) .
C22 C21 C26 118.67(19) .
C20 C21 C26 122.74(19) .
C23 C22 C21 121.3(2) .
C22 C23 C24 119.2(2) .
C23 C24 C25 122.4(2) .
C24 C25 C20 117.5(2) .
C24 C25 C29 119.7(2) .
C20 C25 C29 122.7(2) .
C21 C26 C28 112.14(19) .
C21 C26 C27 110.11(18) .
C28 C26 C27 110.1(2) .
C25 C29 C30 110.27(19) .
C25 C29 C31 113.2(2) .
C30 C29 C31 109.2(2) .
C33 C32 Fe1 67.2(6) .
C32 C33 C34 116.9(9) .
C32 C33 Fe1 74.0(8) .
C34 C33 Fe1 70.2(2) .
C35 C34 C33 118.4(7) .
C35 C34 Fe1 78.6(7) .
C33 C34 Fe1 69.1(2) .
C34 C35 Fe1 64.1(5) .
C33' C32' Fe1 65.4(9) .
C34' C33' C32' 116.8(14) .
C34' C33' Fe1 70.2(3) .
C32' C33' Fe1 76.4(13) .
C35' C34' C33' 117.0(11) .
C35' C34' Fe1 74.8(11) .
C33' C34' Fe1 69.2(3) .
C34' C35' Fe1 67.3(8) .
C3S C1S C1S 111.8(8) 2_665
C2S C3S C1S 105.2(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.8523(17) .
Fe1 N3 1.9657(17) .
Fe1 N1 1.9728(18) .
Fe1 C33 2.041(3) .
Fe1 C33' 2.049(5) .
Fe1 C34 2.055(3) .
Fe1 C34' 2.062(5) .
Fe1 C32' 2.19(3) .
Fe1 C32 2.129(18) .
Fe1 C35 2.240(14) .
Fe1 C35' 2.16(2) .
N1 C1 1.329(3) .
N1 C8 1.443(3) .
N2 C2 1.366(3) .
N2 C6 1.377(3) .
N3 C7 1.333(3) .
N3 C20 1.441(3) .
C1 C2 1.410(3) .
C2 C3 1.397(3) .
C3 C4 1.391(4) .
C4 C5 1.385(4) .
C5 C6 1.393(3) .
C6 C7 1.402(3) .
C8 C13 1.400(3) .
C8 C9 1.410(3) .
C9 C10 1.388(3) .
C9 C14 1.519(3) .
C10 C11 1.385(4) .
C11 C12 1.376(4) .
C12 C13 1.397(3) .
C13 C17 1.525(3) .
C14 C15 1.519(4) .
C14 C16 1.527(4) .
C17 C18 1.529(3) .
C17 C19 1.530(3) .
C20 C21 1.407(3) .
C20 C25 1.406(3) .
C21 C22 1.392(3) .
C21 C26 1.521(3) .
C22 C23 1.376(3) .
C23 C24 1.383(4) .
C24 C25 1.390(3) .
C25 C29 1.518(3) .
C26 C28 1.531(3) .
C26 C27 1.532(3) .
C29 C30 1.528(4) .
C29 C31 1.533(4) .
C32 C33 1.388(11) .
C33 C34 1.425(6) .
C34 C35 1.385(9) .
C32' C33' 1.394(15) .
C33' C34' 1.428(8) .
C34' C35' 1.373(13) .
C1S C3S 1.464(10) .
C1S C1S 1.478(12) 2_665
C2S C3S 1.288(10) .
