#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:21:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178779 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/33/4103351.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_4103351
loop_
_publ_author_name
'Aaron M. Tondreau'
'Carsten Milsmann'
'Andrew D. Patrick'
'Helen M. Hoyt'
'Emil Lobkovsky'
'Karl Wieghardt'
'Paul J. Chirik'
_publ_section_title
;
 Synthesis and Electronic Structure of Cationic, Neutral, and Anionic
 Bis(imino)pyridine Iron Alkyl Complexes: Evaluation of Redox Activity in
 Single-Component Ethylene Polymerization Catalysts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15046
_journal_page_last               15059
_journal_paper_doi               10.1021/ja106575b
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C34 H46 Fe N3, C24 H20 B'
_chemical_formula_sum            'C58 H66 B Fe N3'
_chemical_formula_weight         871.80
_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                 109.125(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6102(12)
_cell_length_b                   10.5514(7)
_cell_length_c                   26.7885(18)
_cell_measurement_reflns_used    3793
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.16
_cell_measurement_theta_min      2.98
_cell_volume                     4970.0(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23655
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.8749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         6417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0494P)²+3.8731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                4095
_reflns_number_total             6417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106575b_si_001_3.cif
_cod_data_source_block           ap7
_cod_database_code               4103351
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
Fe1 Fe 0.17405(3) 0.26438(6) 0.06920(2) 0.0331(2) Uani 1 1 d .
N1 N 0.23622(17) 0.2449(3) 0.01179(12) 0.0319(8) Uani 1 1 d .
N2 N 0.29103(16) 0.2858(3) 0.11245(12) 0.0249(8) Uani 1 1 d .
N3 N 0.18310(17) 0.2955(3) 0.15308(12) 0.0236(8) Uani 1 1 d .
C1 C 0.3612(2) 0.2303(5) -0.00124(17) 0.0516(13) Uani 1 1 d .
H1A H 0.3310 0.2150 -0.0383 0.077 Uiso 1 1 calc R
H1B H 0.3935 0.1565 0.0128 0.077 Uiso 1 1 calc R
H1C H 0.3932 0.3053 0.0011 0.077 Uiso 1 1 calc R
C2 C 0.3096(2) 0.2516(4) 0.03011(15) 0.0312(10) Uani 1 1 d .
C3 C 0.3425(2) 0.2822(3) 0.08691(14) 0.0249(9) Uani 1 1 d .
C4 C 0.4182(2) 0.3098(3) 0.11260(15) 0.0288(10) Uani 1 1 d .
H4A H 0.4542 0.3049 0.0945 0.035 Uiso 1 1 calc R
C5 C 0.4405(2) 0.3448(4) 0.16533(16) 0.0312(10) Uani 1 1 d .
H5A H 0.4920 0.3669 0.1835 0.037 Uiso 1 1 calc R
C6 C 0.3872(2) 0.3475(4) 0.19146(16) 0.0304(10) Uani 1 1 d .
H6A H 0.4016 0.3715 0.2276 0.036 Uiso 1 1 calc R
C7 C 0.3125(2) 0.3144(3) 0.16372(15) 0.0232(9) Uani 1 1 d .
C8 C 0.2499(2) 0.3096(3) 0.18705(15) 0.0235(9) Uani 1 1 d .
C9 C 0.2695(2) 0.3206(4) 0.24512(15) 0.0381(11) Uani 1 1 d .
H9A H 0.2233 0.3119 0.2548 0.057 Uiso 1 1 calc R
H9B H 0.2927 0.4036 0.2567 0.057 Uiso 1 1 calc R
H9C H 0.3056 0.2536 0.2623 0.057 Uiso 1 1 calc R
C10 C 0.1980(2) 0.2204(4) -0.04338(15) 0.0338(11) Uani 1 1 d .
C11 C 0.1742(2) 0.0971(4) -0.05901(17) 0.0374(11) Uani 1 1 d .
C12 C 0.1371(2) 0.0764(5) -0.11281(19) 0.0508(13) Uani 1 1 d .
H12A H 0.1208 -0.0068 -0.1248 0.061 Uiso 1 1 calc R
C13 C 0.1238(3) 0.1725(6) -0.14824(19) 0.0562(14) Uani 1 1 d .
H13A H 0.0986 0.1556 -0.1846 0.067 Uiso 1 1 calc R
C14 C 0.1465(3) 0.2945(5) -0.13202(19) 0.0547(14) Uani 1 1 d .
H14A H 0.1359 0.3608 -0.1574 0.066 Uiso 1 1 calc R
C15 C 0.1848(2) 0.3223(5) -0.07903(17) 0.0424(12) Uani 1 1 d .
C16 C 0.1899(2) -0.0119(4) -0.02018(18) 0.0459(12) Uani 1 1 d .
H16A H 0.2084 0.0258 0.0161 0.055 Uiso 1 1 calc R
C17 C 0.1188(3) -0.0889(5) -0.0240(2) 0.0740(17) Uani 1 1 d .
H17A H 0.0785 -0.0318 -0.0217 0.111 Uiso 1 1 calc R
H17B H 0.1306 -0.1502 0.0051 0.111 Uiso 1 1 calc R
H17C H 0.1016 -0.1341 -0.0578 0.111 Uiso 1 1 calc R
C18 C 0.2527(3) -0.0971(5) -0.0252(2) 0.0741(17) Uani 1 1 d .
H18A H 0.2983 -0.0463 -0.0214 0.111 Uiso 1 1 calc R
H18B H 0.2361 -0.1379 -0.0600 0.111 Uiso 1 1 calc R
H18C H 0.2643 -0.1621 0.0024 0.111 Uiso 1 1 calc R
C19 C 0.2094(3) 0.4564(5) -0.06004(18) 0.0496(13) Uani 1 1 d .
H19A H 0.2592 0.4492 -0.0309 0.060 Uiso 1 1 calc R
C20 C 0.2229(3) 0.5406(5) -0.1029(2) 0.0729(16) Uani 1 1 d .
H20A H 0.2461 0.6207 -0.0871 0.109 Uiso 1 1 calc R
H20B H 0.1742 0.5578 -0.1304 0.109 Uiso 1 1 calc R
H20C H 0.2569 0.4969 -0.1184 0.109 Uiso 1 1 calc R
C21 C 0.1547(3) 0.5201(5) -0.0369(2) 0.0811(18) Uani 1 1 d .
H21A H 0.1773 0.5991 -0.0195 0.122 Uiso 1 1 calc R
H21B H 0.1444 0.4636 -0.0111 0.122 Uiso 1 1 calc R
H21C H 0.1071 0.5390 -0.0653 0.122 Uiso 1 1 calc R
C22 C 0.1166(2) 0.2956(4) 0.16996(14) 0.0255(10) Uani 1 1 d .
C23 C 0.0813(2) 0.4116(4) 0.17199(17) 0.0354(11) Uani 1 1 d .
C24 C 0.0153(2) 0.4102(4) 0.18567(18) 0.0441(12) Uani 1 1 d .
H24A H -0.0097 0.4877 0.1876 0.053 Uiso 1 1 calc R
C25 C -0.0144(2) 0.2978(4) 0.19652(17) 0.0417(12) Uani 1 1 d .
H25A H -0.0597 0.2979 0.2056 0.050 Uiso 1 1 calc R
C26 C 0.0215(2) 0.1863(4) 0.19410(16) 0.0367(11) Uani 1 1 d .
H26A H 0.0007 0.1095 0.2018 0.044 Uiso 1 1 calc R
C27 C 0.0874(2) 0.1813(4) 0.18072(16) 0.0302(10) Uani 1 1 d .
C28 C 0.1140(3) 0.5378(4) 0.1608(2) 0.0531(14) Uani 1 1 d .
H28A H 0.1637 0.5190 0.1555 0.064 Uiso 1 1 calc R
C29 C 0.0624(4) 0.5968(5) 0.1102(2) 0.088(2) Uani 1 1 d .
H29A H 0.0538 0.5361 0.0812 0.132 Uiso 1 1 calc R
H29B H 0.0865 0.6733 0.1022 0.132 Uiso 1 1 calc R
H29C H 0.0137 0.6191 0.1145 0.132 Uiso 1 1 calc R
C30 C 0.1296(3) 0.6262(5) 0.2067(2) 0.091(2) Uani 1 1 d .
H30A H 0.1634 0.5848 0.2385 0.137 Uiso 1 1 calc R
H30B H 0.0816 0.6487 0.2122 0.137 Uiso 1 1 calc R
H30C H 0.1541 0.7032 0.1996 0.137 Uiso 1 1 calc R
C31 C 0.1254(2) 0.0556(4) 0.17854(18) 0.0383(11) Uani 1 1 d .
H31A H 0.1710 0.0721 0.1676 0.046 Uiso 1 1 calc R
C32 C 0.1522(3) -0.0073(4) 0.2328(2) 0.0669(16) Uani 1 1 d .
H32A H 0.1829 -0.0821 0.2317 0.100 Uiso 1 1 calc R
H32B H 0.1080 -0.0329 0.2426 0.100 Uiso 1 1 calc R
H32C H 0.1830 0.0529 0.2590 0.100 Uiso 1 1 calc R
C33 C 0.0725(3) -0.0310(5) 0.1381(2) 0.0705(17) Uani 1 1 d .
H33A H 0.0999 -0.1081 0.1347 0.106 Uiso 1 1 calc R
H33B H 0.0543 0.0125 0.1039 0.106 Uiso 1 1 calc R
H33C H 0.0292 -0.0534 0.1494 0.106 Uiso 1 1 calc R
C34 C 0.0627(2) 0.2497(6) 0.02867(18) 0.0704(16) Uani 1 1 d .
H34A H 0.0346 0.3140 0.0412 0.106 Uiso 1 1 calc R
H34B H 0.0446 0.1652 0.0340 0.106 Uiso 1 1 calc R
H34C H 0.0543 0.2628 -0.0090 0.106 Uiso 1 1 calc R
C35 C 0.5864(2) 0.2974(4) 0.36846(15) 0.0298(10) Uani 1 1 d .
C36 C 0.6274(3) 0.1978(4) 0.35701(19) 0.0509(13) Uani 1 1 d .
H36A H 0.6035 0.1174 0.3486 0.061 Uiso 1 1 calc R
C37 C 0.7013(3) 0.2107(5) 0.3573(2) 0.0721(17) Uani 1 1 d .
H37A H 0.7268 0.1397 0.3490 0.087 Uiso 1 1 calc R
C38 C 0.7386(3) 0.3245(5) 0.3694(2) 0.0573(14) Uani 1 1 d .
H38A H 0.7895 0.3336 0.3697 0.069 Uiso 1 1 calc R
C39 C 0.7001(2) 0.4238(5) 0.38079(17) 0.0443(12) Uani 1 1 d .
H39A H 0.7247 0.5037 0.3891 0.053 Uiso 1 1 calc R
C40 C 0.6262(2) 0.4112(4) 0.38060(15) 0.0353(11) Uani 1 1 d .
H40A H 0.6016 0.4829 0.3891 0.042 Uiso 1 1 calc R
C41 C 0.4451(2) 0.3974(4) 0.35676(15) 0.0294(10) Uani 1 1 d .
C42 C 0.4516(2) 0.4948(4) 0.32336(16) 0.0384(11) Uani 1 1 d .
H42A H 0.4938 0.4934 0.3108 0.046 Uiso 1 1 calc R
C43 C 0.3998(3) 0.5942(4) 0.3074(2) 0.0528(14) Uani 1 1 d .
H43B H 0.4073 0.6585 0.2847 0.063 Uiso 1 1 calc R
C44 C 0.3375(3) 0.5988(5) 0.3245(2) 0.0550(14) Uani 1 1 d .
H44A H 0.3023 0.6668 0.3145 0.066 Uiso 1 1 calc R
C45 C 0.3276(2) 0.5027(5) 0.35628(18) 0.0518(14) Uani 1 1 d .
H45A H 0.2843 0.5034 0.3677 0.062 Uiso 1 1 calc R
C46 C 0.3794(2) 0.4058(4) 0.37174(16) 0.0403(11) Uani 1 1 d .
H46A H 0.3705 0.3411 0.3937 0.048 Uiso 1 1 calc R
C47 C 0.4561(2) 0.1589(4) 0.33766(15) 0.0279(10) Uani 1 1 d .
C48 C 0.4557(2) 0.1431(4) 0.28581(16) 0.0322(10) Uani 1 1 d .
H48A H 0.4884 0.1950 0.2738 0.039 Uiso 1 1 calc R
C49 C 0.4102(2) 0.0559(4) 0.25115(17) 0.0382(11) Uani 1 1 d .
H49A H 0.4108 0.0511 0.2159 0.046 Uiso 1 1 calc R
C50 C 0.3639(2) -0.0242(4) 0.26759(17) 0.0391(11) Uani 1 1 d .
H50A H 0.3335 -0.0859 0.2443 0.047 Uiso 1 1 calc R
C51 C 0.3625(2) -0.0130(4) 0.31806(17) 0.0380(11) Uani 1 1 d .
H51A H 0.3308 -0.0675 0.3299 0.046 Uiso 1 1 calc R
C52 C 0.4070(2) 0.0772(4) 0.35244(16) 0.0342(11) Uani 1 1 d .
H52A H 0.4041 0.0836 0.3871 0.041 Uiso 1 1 calc R
C53 C 0.5245(2) 0.2482(4) 0.43818(15) 0.0293(10) Uani 1 1 d .
C54 C 0.5484(2) 0.1293(4) 0.45982(17) 0.0431(12) Uani 1 1 d .
H54A H 0.5462 0.0605 0.4365 0.052 Uiso 1 1 calc R
C55 C 0.5753(3) 0.1066(4) 0.51383(18) 0.0487(13) Uani 1 1 d .
H55A H 0.5899 0.0233 0.5266 0.058 Uiso 1 1 calc R
C56 C 0.5810(2) 0.2045(4) 0.54917(17) 0.0403(11) Uani 1 1 d .
H56A H 0.6000 0.1901 0.5862 0.048 Uiso 1 1 calc R
C57 C 0.5582(2) 0.3230(4) 0.52913(16) 0.0354(11) Uani 1 1 d .
H57A H 0.5614 0.3919 0.5526 0.043 Uiso 1 1 calc R
C58 C 0.5306(2) 0.3435(4) 0.47522(15) 0.0296(10) Uani 1 1 d .
H58A H 0.5150 0.4267 0.4629 0.036 Uiso 1 1 calc R
B1 B 0.5026(2) 0.2756(4) 0.37505(17) 0.0275(11) Uani 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'
B B 0.0013 0.0007 '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
C34 Fe1 N2 178.23(19)
C34 Fe1 N1 107.40(16)
N2 Fe1 N1 73.29(11)
C34 Fe1 N3 106.33(16)
N2 Fe1 N3 72.97(11)
N1 Fe1 N3 146.26(11)
C2 N1 C10 120.3(3)
C2 N1 Fe1 117.3(2)
C10 N1 Fe1 122.4(2)
C7 N2 C3 120.4(3)
C7 N2 Fe1 119.7(2)
C3 N2 Fe1 119.6(2)
C8 N3 C22 120.3(3)
C8 N3 Fe1 117.9(2)
C22 N3 Fe1 121.7(2)
N1 C2 C3 115.6(3)
N1 C2 C1 125.1(3)
C3 C2 C1 119.3(3)
N2 C3 C4 121.3(3)
N2 C3 C2 113.9(3)
C4 C3 C2 124.7(3)
C3 C4 C5 118.7(3)
C4 C5 C6 119.6(4)
C5 C6 C7 118.7(4)
N2 C7 C6 121.1(3)
N2 C7 C8 114.3(3)
C6 C7 C8 124.5(3)
N3 C8 C9 127.0(3)
N3 C8 C7 114.4(3)
C9 C8 C7 118.6(3)
C11 C10 C15 122.8(4)
C11 C10 N1 118.5(4)
C15 C10 N1 118.6(4)
C12 C11 C10 117.2(4)
C12 C11 C16 120.6(4)
C10 C11 C16 122.2(4)
C13 C12 C11 121.4(5)
C12 C13 C14 120.7(4)
C13 C14 C15 121.2(5)
C14 C15 C10 116.6(4)
C14 C15 C19 122.2(4)
C10 C15 C19 121.1(4)
C11 C16 C18 111.7(4)
C11 C16 C17 113.0(4)
C18 C16 C17 110.9(4)
C21 C19 C15 112.4(4)
C21 C19 C20 110.2(4)
C15 C19 C20 113.1(4)
C27 C22 C23 122.0(3)
C27 C22 N3 119.7(3)
C23 C22 N3 118.2(3)
C24 C23 C22 117.8(4)
C24 C23 C28 120.1(4)
C22 C23 C28 122.1(4)
C25 C24 C23 120.9(4)
C26 C25 C24 119.6(4)
C25 C26 C27 122.2(4)
C26 C27 C22 117.3(4)
C26 C27 C31 120.5(4)
C22 C27 C31 122.2(3)
C30 C28 C29 112.1(4)
C30 C28 C23 111.3(4)
C29 C28 C23 110.9(4)
C33 C31 C27 110.8(3)
C33 C31 C32 110.8(4)
C27 C31 C32 110.8(4)
C36 C35 C40 114.5(4)
C36 C35 B1 121.8(4)
C40 C35 B1 123.2(4)
C37 C36 C35 122.9(4)
C38 C37 C36 120.9(4)
C39 C38 C37 117.8(4)
C38 C39 C40 121.5(4)
C39 C40 C35 122.5(4)
C42 C41 C46 113.7(4)
C42 C41 B1 125.8(4)
C46 C41 B1 120.4(4)
C43 C42 C41 123.8(4)
C44 C43 C42 119.7(5)
C45 C44 C43 118.6(4)
C46 C45 C44 120.8(5)
C45 C46 C41 123.4(4)
C48 C47 C52 114.6(4)
C48 C47 B1 121.7(3)
C52 C47 B1 123.4(4)
C49 C48 C47 123.3(4)
C50 C49 C48 120.2(4)
C51 C50 C49 118.7(4)
C50 C51 C52 120.9(4)
C51 C52 C47 122.3(4)
C54 C53 C58 114.4(4)
C54 C53 B1 121.9(4)
C58 C53 B1 123.1(4)
C55 C54 C53 123.1(4)
C56 C55 C54 120.4(4)
C57 C56 C55 118.0(4)
C56 C57 C58 120.8(4)
C57 C58 C53 123.3(4)
C53 B1 C35 102.3(3)
C53 B1 C41 111.4(3)
C35 B1 C41 114.0(3)
C53 B1 C47 113.7(3)
C35 B1 C47 111.6(3)
C41 B1 C47 104.1(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe1 C34 2.006(4)
Fe1 N2 2.117(3)
Fe1 N1 2.216(3)
Fe1 N3 2.222(3)
N1 C2 1.293(4)
N1 C10 1.438(5)
N2 C7 1.333(4)
N2 C3 1.347(4)
N3 C8 1.286(4)
N3 C22 1.451(5)
C1 C2 1.486(5)
C2 C3 1.478(5)
C3 C4 1.381(5)
C4 C5 1.386(5)
C5 C6 1.389(5)
C6 C7 1.390(5)
C7 C8 1.493(5)
C8 C9 1.481(5)
C10 C11 1.394(6)
C10 C15 1.405(6)
C11 C12 1.396(6)
C11 C16 1.514(6)
C12 C13 1.355(6)
C13 C14 1.380(7)
C14 C15 1.395(6)
C15 C19 1.523(6)
C16 C18 1.516(6)
C16 C17 1.527(6)
C19 C21 1.510(6)
C19 C20 1.535(6)
C22 C27 1.391(5)
C22 C23 1.399(5)
C23 C24 1.392(5)
C23 C28 1.534(6)
C24 C25 1.379(6)
C25 C26 1.365(5)
C26 C27 1.386(5)
C27 C31 1.514(5)
C28 C30 1.495(7)
C28 C29 1.513(7)
C31 C33 1.510(6)
C31 C32 1.525(6)
C35 C36 1.390(5)
C35 C40 1.393(5)
C35 B1 1.641(6)
C36 C37 1.381(6)
C37 C38 1.371(6)
C38 C39 1.359(6)
C39 C40 1.381(5)
C41 C42 1.394(5)
C41 C46 1.409(5)
C41 B1 1.641(6)
C42 C43 1.393(6)
C43 C44 1.381(7)
C44 C45 1.374(7)
C45 C46 1.374(6)
C47 C48 1.397(5)
C47 C52 1.403(5)
C47 B1 1.643(6)
C48 C49 1.383(5)
C49 C50 1.378(6)
C50 C51 1.366(6)
C51 C52 1.393(5)
C53 C54 1.392(5)
C53 C58 1.391(5)
C53 B1 1.630(6)
C54 C55 1.388(6)
C55 C56 1.381(6)
C56 C57 1.373(6)
C57 C58 1.382(5)
