#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:56:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105794.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_7105794
loop_
_publ_author_name
'Mason Stewart'
'Curtis Moore'
'Treffly Ditri'
'Liezel Labios'
'Arnold Rheingold'
'Joshua Figueroa'
_publ_section_title
;
 Electrophilic functionalization of well-behaved manganese monoanions
 supported by m-terphenyl isocyanides
;
_journal_name_full               Chem.Commun.
_journal_page_first              406
_journal_paper_doi               10.1039/c0cc02742a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C76 H88 Mn N4 Na O3'
_chemical_formula_weight         1183.43
_chemical_name_common            '[Na(NCMe)2][Mn(CO)3(CNDipp2)2]'
_chemical_name_systematic
;
?
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 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                 128.7135(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.0055(11)
_cell_length_b                   24.3120(17)
_cell_length_c                   11.5994(8)
_cell_measurement_reflns_used    4578
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      2.25
_cell_volume                     3521.9(4)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX 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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23856
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_correction_T_min  0.9356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.092(17)
_refine_ls_extinction_coef       0.0001(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         8014
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0781P)²+0.0171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                6589
_reflns_number_total             8014
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0CC02742A.TXT
_cod_data_source_block           jfig326
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Cm
_cod_database_code               7105794
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
Mn1 Mn 0.91189(4) 0.5000 0.58039(6) 0.03038(17) Uani 1 2 d S . .
Na1 Na 0.6357(2) 0.5000 0.1578(3) 0.0695(6) Uani 1 2 d S . .
O1 O 1.0463(3) 0.5000 0.9091(4) 0.0620(10) Uani 1 2 d S . .
O2 O 1.0217(5) 0.5000 0.4486(7) 0.0964(17) Uani 1 2 d S . .
O3 O 0.6756(3) 0.5000 0.3893(4) 0.0642(10) Uani 1 2 d S . .
N1 N 0.92933(17) 0.37551(7) 0.5925(3) 0.0217(4) Uani 1 1 d . . .
C1 C 0.9189(2) 0.42368(8) 0.5851(4) 0.0244(5) Uani 1 1 d . . .
C2 C 0.9936(4) 0.5000 0.7794(5) 0.0420(10) Uani 1 2 d S . .
C3 C 0.9767(5) 0.5000 0.4972(7) 0.0578(15) Uani 1 2 d S . .
C4 C 0.7699(4) 0.5000 0.4665(5) 0.0416(10) Uani 1 2 d S . .
C5 C 0.93083(19) 0.31866(8) 0.5887(3) 0.0173(4) Uani 1 1 d . . .
C6 C 1.01976(18) 0.29009(9) 0.7084(3) 0.0185(5) Uani 1 1 d . . .
C7 C 1.0182(2) 0.23298(10) 0.7021(3) 0.0226(5) Uani 1 1 d . . .
H7 H 1.0775 0.2127 0.7819 0.027 Uiso 1 1 calc R . .
C8 C 0.9309(2) 0.20500(9) 0.5805(3) 0.0247(5) Uani 1 1 d . . .
H8 H 0.9307 0.1659 0.5784 0.030 Uiso 1 1 calc R . .
C9 C 0.84468(19) 0.23392(10) 0.4632(3) 0.0220(5) Uani 1 1 d . . .
H9 H 0.7860 0.2145 0.3800 0.026 Uiso 1 1 calc R . .
C10 C 0.84252(18) 0.29125(9) 0.4652(3) 0.0179(5) Uani 1 1 d . . .
C11 C 1.11296(18) 0.32114(9) 0.8383(3) 0.0183(5) Uani 1 1 d . . .
C12 C 1.11152(19) 0.33571(10) 0.9543(3) 0.0225(5) Uani 1 1 d . . .
C13 C 1.1991(2) 0.36394(11) 1.0754(3) 0.0276(6) Uani 1 1 d . . .
H13 H 1.1986 0.3748 1.1537 0.033 Uiso 1 1 calc R . .
C14 C 1.2869(2) 0.37627(12) 1.0828(3) 0.0288(6) Uani 1 1 d . . .
H14 H 1.3471 0.3944 1.1673 0.035 Uiso 1 1 calc R . .
C15 C 1.2869(2) 0.36221(10) 0.9674(3) 0.0257(5) Uani 1 1 d . . .
H15 H 1.3472 0.3712 0.9732 0.031 Uiso 1 1 calc R . .
C16 C 1.20029(19) 0.33507(10) 0.8426(3) 0.0211(5) Uani 1 1 d . . .
C17 C 1.2025(2) 0.32165(11) 0.7166(3) 0.0251(5) Uani 1 1 d . . .
H17 H 1.1333 0.3032 0.6370 0.030 Uiso 1 1 calc R . .
C18 C 1.2931(2) 0.28180(12) 0.7661(3) 0.0363(7) Uani 1 1 d . . .
H18C H 1.3618 0.2982 0.8475 0.054 Uiso 1 1 calc R . .
H18B H 1.2932 0.2743 0.6832 0.054 Uiso 1 1 calc R . .
H18A H 1.2826 0.2474 0.7995 0.054 Uiso 1 1 calc R . .
C19 C 1.2119(3) 0.37347(13) 0.6508(4) 0.0409(7) Uani 1 1 d . . .
H19A H 1.1537 0.3989 0.6198 0.061 Uiso 1 1 calc R . .
H19B H 1.2072 0.3635 0.5650 0.061 Uiso 1 1 calc R . .
H19C H 1.2809 0.3913 0.7252 0.061 Uiso 1 1 calc R . .
C20 C 1.01849(19) 0.32082(11) 0.9516(3) 0.0233(5) Uani 1 1 d . . .
H20 H 0.9680 0.2978 0.8617 0.028 Uiso 1 1 calc R . .
C21 C 1.0554(2) 0.28613(12) 1.0853(3) 0.0341(7) Uani 1 1 d . . .
H21B H 1.0993 0.2555 1.0954 0.051 Uiso 1 1 calc R . .
H21A H 0.9928 0.2716 1.0721 0.051 Uiso 1 1 calc R . .
H21C H 1.0977 0.3089 1.1745 0.051 Uiso 1 1 calc R . .
C22 C 0.9570(2) 0.37127(13) 0.9387(4) 0.0368(7) Uani 1 1 d . . .
H22C H 1.0054 0.3959 1.0225 0.055 Uiso 1 1 calc R . .
H22A H 0.8984 0.3599 0.9391 0.055 Uiso 1 1 calc R . .
H22B H 0.9275 0.3906 0.8462 0.055 Uiso 1 1 calc R . .
C23 C 0.75205(18) 0.32378(9) 0.3369(3) 0.0177(5) Uani 1 1 d . . .
C24 C 0.66686(19) 0.34098(10) 0.3339(3) 0.0201(5) Uani 1 1 d . . .
C25 C 0.5831(2) 0.37035(10) 0.2114(3) 0.0250(5) Uani 1 1 d . . .
H25 H 0.5257 0.3829 0.2087 0.030 Uiso 1 1 calc R . .
C26 C 0.5821(2) 0.38149(11) 0.0934(3) 0.0246(5) Uani 1 1 d . . .
H26 H 0.5231 0.4003 0.0091 0.030 Uiso 1 1 calc R . .
C27 C 0.6674(2) 0.36516(10) 0.0987(3) 0.0251(5) Uani 1 1 d . . .
H27 H 0.6670 0.3735 0.0184 0.030 Uiso 1 1 calc R . .
C28 C 0.75354(19) 0.33666(10) 0.2203(3) 0.0201(5) Uani 1 1 d . . .
C29 C 0.6628(2) 0.32707(11) 0.4585(3) 0.0253(5) Uani 1 1 d . . .
H29 H 0.7323 0.3091 0.5392 0.030 Uiso 1 1 calc R . .
C30 C 0.5737(2) 0.28612(12) 0.4063(3) 0.0348(6) Uani 1 1 d . . .
H30B H 0.5051 0.3016 0.3220 0.052 Uiso 1 1 calc R . .
H30C H 0.5710 0.2786 0.4870 0.052 Uiso 1 1 calc R . .
H30A H 0.5876 0.2518 0.3765 0.052 Uiso 1 1 calc R . .
C31 C 0.6511(3) 0.37866(14) 0.5234(3) 0.0417(8) Uani 1 1 d . . .
H31C H 0.7117 0.4033 0.5619 0.063 Uiso 1 1 calc R . .
H31A H 0.6497 0.3680 0.6037 0.063 Uiso 1 1 calc R . .
H31B H 0.5842 0.3976 0.4460 0.063 Uiso 1 1 calc R . .
C32 C 0.8475(2) 0.31957(11) 0.2246(3) 0.0256(6) Uani 1 1 d . . .
H32 H 0.8957 0.2954 0.3127 0.031 Uiso 1 1 calc R . .
C33 C 0.8088(2) 0.28668(13) 0.0873(4) 0.0398(8) Uani 1 1 d . . .
H33A H 0.7646 0.2558 0.0755 0.060 Uiso 1 1 calc R . .
H33C H 0.8707 0.2725 0.0981 0.060 Uiso 1 1 calc R . .
H33B H 0.7663 0.3105 0.0002 0.060 Uiso 1 1 calc R . .
C34 C 0.9118(3) 0.36981(13) 0.2426(4) 0.0441(8) Uani 1 1 d . . .
H34A H 0.8679 0.3928 0.1539 0.066 Uiso 1 1 calc R . .
H34C H 0.9761 0.3578 0.2565 0.066 Uiso 1 1 calc R . .
H34B H 0.9329 0.3911 0.3289 0.066 Uiso 1 1 calc R . .
N1S N 0.4414(4) 0.5000 0.0064(7) 0.0859(19) Uani 1 2 d S . .
N2S N 0.7041(5) 0.5000 0.0179(7) 0.0792(15) Uani 1 2 d S . .
C1S C 0.3509(5) 0.5000 -0.0543(8) 0.0753(19) Uani 1 2 d S . .
C2S C 0.2332(5) 0.5000 -0.1365(9) 0.085(2) Uani 1 2 d S . .
H2SC H 0.1983 0.5220 -0.2266 0.128 Uiso 0.50 1 calc PR . .
H2SB H 0.2175 0.5158 -0.0742 0.128 Uiso 0.50 1 calc PR . .
H2SA H 0.2063 0.4622 -0.1628 0.128 Uiso 0.50 1 calc PR . .
C3S C 0.7546(6) 0.5000 -0.0214(10) 0.085(2) Uani 1 2 d S . .
C4S C 0.8151(8) 0.5000 -0.0802(16) 0.154(5) Uani 1 2 d S . .
H4SC H 0.8005 0.5342 -0.1347 0.231 Uiso 0.50 1 calc PR . .
H4SA H 0.7926 0.4685 -0.1465 0.231 Uiso 0.50 1 calc PR . .
H4SB H 0.8920 0.4973 0.0021 0.231 Uiso 0.50 1 calc PR . .
C5S C 0.3320(13) 0.5000 0.5348(16) 0.167(5) Uani 1 2 d SU . .
H5S H 0.3036 0.5000 0.5862 0.201 Uiso 1 2 calc SR . .
C6S C 0.4341(18) 0.5000 0.605(2) 0.232(8) Uani 1 2 d SU . .
H6S H 0.4793 0.5000 0.7096 0.278 Uiso 1 2 calc SR . .
C7S C 0.4858(14) 0.5000 0.537(2) 0.198(6) Uani 1 2 d SU . .
H7S H 0.5615 0.5000 0.5943 0.238 Uiso 1 2 calc SR . .
C8S C 0.4174(9) 0.5000 0.3847(12) 0.122(3) Uani 1 2 d SU . .
H8S H 0.4463 0.5000 0.3338 0.146 Uiso 1 2 calc SR . .
C9S C 0.3080(6) 0.5000 0.3053(8) 0.0786(18) Uani 1 2 d SU . .
H9S H 0.2628 0.5000 0.2004 0.094 Uiso 1 2 calc SR . .
C10S C 0.2626(9) 0.5000 0.3745(10) 0.107(2) Uani 1 2 d SU . .
C11S C 0.1454(9) 0.5000 0.2868(10) 0.137(4) Uani 1 2 d SU . .
H11B H 0.1119 0.4904 0.1842 0.205 Uiso 0.50 1 calc PR . .
H11C H 0.1215 0.5366 0.2901 0.205 Uiso 0.50 1 calc PR . .
H11A H 0.1249 0.4730 0.3277 0.205 Uiso 0.50 1 calc 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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
C4 Mn1 C3 119.9(3) . . ?
C4 Mn1 C2 121.2(2) . . ?
C3 Mn1 C2 119.0(3) . . ?
C4 Mn1 C1 92.73(9) . 2_565 ?
C3 Mn1 C1 88.37(9) . 2_565 ?
C2 Mn1 C1 88.85(10) . 2_565 ?
C4 Mn1 C1 92.73(9) . . ?
C3 Mn1 C1 88.37(9) . . ?
C2 Mn1 C1 88.85(10) . . ?
C1 Mn1 C1 174.51(17) 2_565 . ?
O3 Na1 N1S 97.8(2) . . ?
O3 Na1 N2S 147.4(2) . . ?
N1S Na1 N2S 114.8(2) . . ?
O3 Na1 C4 24.55(13) . . ?
N1S Na1 C4 122.4(2) . . ?
N2S Na1 C4 122.85(19) . . ?
O3 Na1 C26 96.74(7) . . ?
N1S Na1 C26 77.32(7) . . ?
N2S Na1 C26 90.68(7) . . ?
C4 Na1 C26 101.07(7) . . ?
O3 Na1 C26 96.74(7) . 2_565 ?
N1S Na1 C26 77.32(7) . 2_565 ?
N2S Na1 C26 90.68(8) . 2_565 ?
C4 Na1 C26 101.07(7) . 2_565 ?
C26 Na1 C26 152.63(14) . 2_565 ?
C4 O3 Na1 99.9(4) . . ?
C1 N1 C5 174.2(3) . . ?
N1 C1 Mn1 176.3(2) . . ?
O1 C2 Mn1 179.5(5) . . ?
O2 C3 Mn1 177.6(6) . . ?
O3 C4 Mn1 179.2(5) . . ?
O3 C4 Na1 55.6(3) . . ?
Mn1 C4 Na1 123.6(2) . . ?
N1 C5 C10 118.8(2) . . ?
N1 C5 C6 119.4(2) . . ?
C10 C5 C6 121.83(18) . . ?
C7 C6 C5 118.0(2) . . ?
C7 C6 C11 121.9(2) . . ?
C5 C6 C11 120.1(2) . . ?
C6 C7 C8 121.0(2) . . ?
C9 C8 C7 120.1(2) . . ?
C8 C9 C10 120.9(2) . . ?
C9 C10 C5 118.2(2) . . ?
C9 C10 C23 122.0(2) . . ?
C5 C10 C23 119.68(19) . . ?
C12 C11 C16 121.0(2) . . ?
C12 C11 C6 119.1(2) . . ?
C16 C11 C6 119.8(2) . . ?
C13 C12 C11 118.7(2) . . ?
C13 C12 C20 119.6(2) . . ?
C11 C12 C20 121.7(2) . . ?
C14 C13 C12 120.7(2) . . ?
C15 C14 C13 120.1(2) . . ?
C14 C15 C16 121.3(2) . . ?
C15 C16 C11 118.1(2) . . ?
C15 C16 C17 119.6(2) . . ?
C11 C16 C17 122.3(2) . . ?
C16 C17 C18 111.3(2) . . ?
C16 C17 C19 111.9(2) . . ?
C18 C17 C19 110.1(2) . . ?
C12 C20 C22 112.1(2) . . ?
C12 C20 C21 111.2(2) . . ?
C22 C20 C21 111.2(2) . . ?
C28 C23 C24 120.7(2) . . ?
C28 C23 C10 119.2(2) . . ?
C24 C23 C10 120.2(2) . . ?
C25 C24 C23 118.6(2) . . ?
C25 C24 C29 119.7(2) . . ?
C23 C24 C29 121.7(2) . . ?
C26 C25 C24 121.1(2) . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 Na1 98.37(16) . . ?
C25 C26 Na1 96.81(17) . . ?
C26 C27 C28 120.8(2) . . ?
C27 C28 C23 119.0(2) . . ?
C27 C28 C32 119.9(2) . . ?
C23 C28 C32 121.1(2) . . ?
C30 C29 C24 110.7(2) . . ?
C30 C29 C31 111.0(2) . . ?
C24 C29 C31 112.0(2) . . ?
C33 C32 C34 111.2(2) . . ?
C33 C32 C28 111.1(2) . . ?
C34 C32 C28 110.6(2) . . ?
C1S N1S Na1 174.3(7) . . ?
C3S N2S Na1 167.1(6) . . ?
N1S C1S C2S 178.6(9) . . ?
N2S C3S C4S 177.1(10) . . ?
C6S C5S C10S 117.3(15) . . ?
C5S C6S C7S 125.8(19) . . ?
C8S C7S C6S 115.4(17) . . ?
C9S C8S C7S 120.9(13) . . ?
C8S C9S C10S 121.5(9) . . ?
C9S C10S C5S 119.0(10) . . ?
C9S C10S C11S 120.3(8) . . ?
C5S C10S C11S 120.6(10) . . ?
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
Mn1 C4 1.776(4) . ?
Mn1 C3 1.805(5) . ?
Mn1 C2 1.806(4) . ?
Mn1 C1 1.858(2) 2_565 ?
Mn1 C1 1.858(2) . ?
Na1 O3 2.340(5) . ?
Na1 N1S 2.434(6) . ?
Na1 N2S 2.461(7) . ?
Na1 C4 2.795(5) . ?
Na1 C26 2.965(3) . ?
Na1 C26 2.965(3) 2_565 ?
O1 C2 1.179(5) . ?
O2 C3 1.160(5) . ?
O3 C4 1.179(5) . ?
N1 C1 1.178(3) . ?
N1 C5 1.383(3) . ?
C5 C10 1.400(3) . ?
C5 C6 1.401(3) . ?
C6 C7 1.390(3) . ?
C6 C11 1.501(3) . ?
C7 C8 1.393(4) . ?
C8 C9 1.379(4) . ?
C9 C10 1.395(3) . ?
C10 C23 1.497(3) . ?
C11 C12 1.405(3) . ?
C11 C16 1.408(3) . ?
C12 C13 1.395(4) . ?
C12 C20 1.514(3) . ?
C13 C14 1.385(4) . ?
C14 C15 1.382(4) . ?
C15 C16 1.394(4) . ?
C16 C17 1.519(3) . ?
C17 C18 1.527(4) . ?
C17 C19 1.529(4) . ?
C20 C22 1.520(4) . ?
C20 C21 1.523(4) . ?
C23 C28 1.403(3) . ?
C23 C24 1.405(3) . ?
C24 C25 1.394(4) . ?
C24 C29 1.524(3) . ?
C25 C26 1.385(4) . ?
C26 C27 1.385(4) . ?
C27 C28 1.392(4) . ?
C28 C32 1.530(3) . ?
C29 C30 1.521(4) . ?
C29 C31 1.534(4) . ?
C32 C33 1.525(4) . ?
C32 C34 1.526(4) . ?
N1S C1S 1.149(7) . ?
N2S C3S 1.149(8) . ?
C1S C2S 1.486(9) . ?
C3S C4S 1.493(12) . ?
C5S C6S 1.29(2) . ?
C5S C10S 1.451(16) . ?
C6S C7S 1.45(2) . ?
C7S C8S 1.382(17) . ?
C8S C9S 1.377(11) . ?
C9S C10S 1.380(11) . ?
C10S C11S 1.472(13) . ?
