#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:26:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179110 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/72/4307252.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_4307252
loop_
_publ_author_name
'Elaine Phuay Leng Tay'
'Seah Ling Kuan'
'Weng Kee Leong'
'Lai Yoong Goh'
_publ_section_title
;
Synthetic and X-ray Structural and Reactivity Studies of Cp*RuIV Complexes
Containing Bidentate Dithiocarbonate, Xanthate, Carbonate, and Phosphinate
Ligands (Cp* = η5-C5Me5)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1440
_journal_page_last               1450
_journal_paper_doi               10.1021/ic061781t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C40 H50 B Cl N P Ru S2'
_chemical_formula_weight         787.23
_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                 93.9210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5644(3)
_cell_length_b                   28.4673(8)
_cell_length_c                   11.9610(3)
_cell_measurement_reflns_used    7728
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.23
_cell_volume                     3928.43(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            48864
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.9269
_exptl_absorpt_correction_T_min  0.8406
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.352
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0539P)²+8.5943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                6115
_reflns_number_total             6690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061781tsi20060920_065925_08.cif
_cod_data_source_block           et12
_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_database_code               4307252
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.30169(4) 0.149883(14) 0.81780(3) 0.02412(15) Uani 1 1 d . . .
Cl1 Cl 0.24930(14) 0.11590(5) 0.99221(12) 0.0437(4) Uani 1 1 d . . .
S2 S 0.24538(13) 0.21788(5) 0.91685(11) 0.0337(3) Uani 1 1 d . . .
S3 S 0.20997(12) 0.20449(5) 0.68838(11) 0.0310(3) Uani 1 1 d . . .
P4 P 0.13348(12) 0.10740(5) 0.75916(12) 0.0308(3) Uani 1 1 d . . .
N1 N 0.1384(4) 0.28414(15) 0.7846(4) 0.0277(10) Uani 1 1 d . . .
C1 C 0.1899(4) 0.24325(17) 0.7956(4) 0.0248(11) Uani 1 1 d . . .
C2 C 0.1230(6) 0.3141(2) 0.8815(5) 0.0420(15) Uani 1 1 d . . .
H2A H 0.0419 0.3143 0.8976 0.063 Uiso 1 1 calc R . .
H2B H 0.1476 0.3458 0.8655 0.063 Uiso 1 1 calc R . .
H2C H 0.1693 0.3020 0.9459 0.063 Uiso 1 1 calc R . .
C3 C 0.0924(5) 0.3020(2) 0.6763(5) 0.0363(13) Uani 1 1 d . . .
H3A H 0.0882 0.2766 0.6220 0.054 Uiso 1 1 calc R . .
H3B H 0.1430 0.3265 0.6513 0.054 Uiso 1 1 calc R . .
H3C H 0.0155 0.3148 0.6834 0.054 Uiso 1 1 calc R . .
C11 C 0.4888(5) 0.1518(2) 0.8798(6) 0.0456(16) Uani 1 1 d . . .
C12 C 0.4603(5) 0.1035(2) 0.8501(6) 0.0484(16) Uani 1 1 d . . .
C13 C 0.4277(5) 0.1012(2) 0.7349(5) 0.0411(15) Uani 1 1 d . . .
C14 C 0.4342(5) 0.1473(2) 0.6909(5) 0.0417(14) Uani 1 1 d . . .
C15 C 0.4755(5) 0.1794(2) 0.7801(5) 0.0373(14) Uani 1 1 d . . .
C21 C 0.5355(7) 0.1688(4) 0.9930(7) 0.078(3) Uani 1 1 d . . .
H21A H 0.6172 0.1611 1.0037 0.117 Uiso 1 1 calc R . .
H21B H 0.4937 0.1537 1.0508 0.117 Uiso 1 1 calc R . .
H21C H 0.5257 0.2026 0.9976 0.117 Uiso 1 1 calc R . .
C22 C 0.4742(7) 0.0615(3) 0.9286(7) 0.076(3) Uani 1 1 d . . .
H22A H 0.4178 0.0376 0.9053 0.113 Uiso 1 1 calc R . .
H22B H 0.4619 0.0713 1.0045 0.113 Uiso 1 1 calc R . .
H22C H 0.5517 0.0487 0.9261 0.113 Uiso 1 1 calc R . .
C23 C 0.4085(6) 0.0575(3) 0.6670(7) 0.065(2) Uani 1 1 d . . .
H23A H 0.4824 0.0458 0.6450 0.098 Uiso 1 1 calc R . .
H23B H 0.3587 0.0645 0.6006 0.098 Uiso 1 1 calc R . .
H23C H 0.3722 0.0339 0.7114 0.098 Uiso 1 1 calc R . .
C24 C 0.4221(7) 0.1600(3) 0.5685(6) 0.061(2) Uani 1 1 d . . .
H24A H 0.4955 0.1550 0.5357 0.091 Uiso 1 1 calc R . .
H24B H 0.3998 0.1927 0.5605 0.091 Uiso 1 1 calc R . .
H24C H 0.3631 0.1404 0.5305 0.091 Uiso 1 1 calc R . .
C25 C 0.5028(7) 0.2295(3) 0.7659(7) 0.066(2) Uani 1 1 d . . .
H25A H 0.5121 0.2444 0.8389 0.099 Uiso 1 1 calc R . .
H25B H 0.4402 0.2445 0.7212 0.099 Uiso 1 1 calc R . .
H25C H 0.5742 0.2324 0.7284 0.099 Uiso 1 1 calc R . .
C41 C 0.0041(5) 0.1318(2) 0.8123(6) 0.0491(16) Uani 1 1 d . . .
H41A H -0.0626 0.1134 0.7849 0.074 Uiso 1 1 calc R . .
H41B H -0.0055 0.1640 0.7869 0.074 Uiso 1 1 calc R . .
H41C H 0.0108 0.1310 0.8935 0.074 Uiso 1 1 calc R . .
C42 C 0.1314(6) 0.0461(2) 0.7997(6) 0.0458(16) Uani 1 1 d . . .
H42A H 0.1473 0.0436 0.8801 0.069 Uiso 1 1 calc R . .
H42B H 0.1902 0.0292 0.7619 0.069 Uiso 1 1 calc R . .
H42C H 0.0558 0.0329 0.7786 0.069 Uiso 1 1 calc R . .
C43 C 0.0995(6) 0.1032(2) 0.6086(5) 0.0458(16) Uani 1 1 d . . .
H43A H 0.0347 0.0820 0.5938 0.069 Uiso 1 1 calc R . .
H43B H 0.1665 0.0914 0.5729 0.069 Uiso 1 1 calc R . .
H43C H 0.0793 0.1341 0.5789 0.069 Uiso 1 1 calc R . .
B100 B 0.7403(5) 0.1087(2) 0.3847(5) 0.0309(14) Uani 1 1 d . . .
C111 C 0.7860(4) 0.16372(19) 0.4048(5) 0.0306(12) Uani 1 1 d . . .
C112 C 0.8243(6) 0.1825(2) 0.5084(6) 0.0521(18) Uani 1 1 d . . .
H112 H 0.8257 0.1631 0.5721 0.063 Uiso 1 1 calc R . .
C113 C 0.8601(8) 0.2285(3) 0.5211(7) 0.082(3) Uani 1 1 d . . .
H113 H 0.8882 0.2392 0.5923 0.098 Uiso 1 1 calc R . .
C114 C 0.8559(7) 0.2592(3) 0.4327(7) 0.072(3) Uani 1 1 d . . .
H114 H 0.8760 0.2909 0.4430 0.086 Uiso 1 1 calc R . .
C115 C 0.8217(6) 0.2421(2) 0.3297(6) 0.0537(18) Uani 1 1 d . . .
H115 H 0.8203 0.2622 0.2672 0.064 Uiso 1 1 calc R . .
C116 C 0.7884(5) 0.1951(2) 0.3150(5) 0.0371(13) Uani 1 1 d . . .
H116 H 0.7669 0.1843 0.2423 0.044 Uiso 1 1 calc R . .
C121 C 0.7709(4) 0.0761(2) 0.4966(5) 0.0343(13) Uani 1 1 d . . .
C122 C 0.7213(5) 0.0875(2) 0.5980(5) 0.0418(15) Uani 1 1 d . . .
H122 H 0.6715 0.1136 0.5994 0.050 Uiso 1 1 calc R . .
C123 C 0.7437(5) 0.0616(2) 0.6958(5) 0.0451(16) Uani 1 1 d . . .
H123 H 0.7116 0.0711 0.7622 0.054 Uiso 1 1 calc R . .
C124 C 0.8122(6) 0.0224(2) 0.6957(6) 0.0510(18) Uani 1 1 d . . .
H124 H 0.8274 0.0048 0.7617 0.061 Uiso 1 1 calc R . .
C125 C 0.8579(5) 0.0091(2) 0.5983(6) 0.0489(17) Uani 1 1 d . . .
H125 H 0.9034 -0.0182 0.5968 0.059 Uiso 1 1 calc R . .
C126 C 0.8378(5) 0.03575(19) 0.5012(5) 0.0365(14) Uani 1 1 d . . .
H126 H 0.8712 0.0258 0.4357 0.044 Uiso 1 1 calc R . .
C131 C 0.5977(4) 0.10648(19) 0.3568(5) 0.0309(12) Uani 1 1 d . . .
C132 C 0.5326(5) 0.1424(2) 0.3067(5) 0.0386(14) Uani 1 1 d . . .
H132 H 0.5687 0.1711 0.2927 0.046 Uiso 1 1 calc R . .
C133 C 0.4137(5) 0.1371(3) 0.2762(6) 0.0497(17) Uani 1 1 d . . .
H133 H 0.3717 0.1622 0.2426 0.060 Uiso 1 1 calc R . .
C134 C 0.3594(5) 0.0962(3) 0.2946(6) 0.0527(18) Uani 1 1 d . . .
H134 H 0.2806 0.0925 0.2716 0.063 Uiso 1 1 calc R . .
C135 C 0.4203(5) 0.0600(3) 0.3477(6) 0.0542(18) Uani 1 1 d . . .
H135 H 0.3824 0.0317 0.3629 0.065 Uiso 1 1 calc R . .
C136 C 0.5377(5) 0.0652(2) 0.3785(6) 0.0439(15) Uani 1 1 d . . .
H136 H 0.5779 0.0403 0.4150 0.053 Uiso 1 1 calc R . .
C141 C 0.8048(5) 0.08940(18) 0.2749(5) 0.0322(12) Uani 1 1 d . . .
C142 C 0.9264(5) 0.08780(19) 0.2748(6) 0.0393(14) Uani 1 1 d . . .
H142 H 0.9703 0.0957 0.3412 0.047 Uiso 1 1 calc R . .
C143 C 0.9841(6) 0.0753(2) 0.1828(6) 0.0474(17) Uani 1 1 d . . .
H143 H 1.0656 0.0746 0.1878 0.057 Uiso 1 1 calc R . .
C144 C 0.9243(7) 0.0640(2) 0.0839(6) 0.058(2) Uani 1 1 d . . .
H144 H 0.9635 0.0561 0.0203 0.070 Uiso 1 1 calc R . .
C145 C 0.8048(7) 0.0644(3) 0.0800(6) 0.063(2) Uani 1 1 d . . .
H145 H 0.7622 0.0564 0.0130 0.076 Uiso 1 1 calc R . .
C146 C 0.7465(6) 0.0764(2) 0.1736(5) 0.0489(16) Uani 1 1 d . . .
H146 H 0.6650 0.0758 0.1686 0.059 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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
C14 Ru1 C11 62.2(2) . . ?
C14 Ru1 C15 38.0(2) . . ?
C11 Ru1 C15 37.1(2) . . ?
C14 Ru1 C12 60.8(2) . . ?
C11 Ru1 C12 37.6(2) . . ?
C15 Ru1 C12 62.0(2) . . ?
C14 Ru1 C13 36.6(2) . . ?
C11 Ru1 C13 61.9(2) . . ?
C15 Ru1 C13 62.3(2) . . ?
C12 Ru1 C13 35.9(2) . . ?
C14 Ru1 P4 111.84(17) . . ?
C11 Ru1 P4 150.54(18) . . ?
C15 Ru1 P4 149.52(17) . . ?
C12 Ru1 P4 113.15(18) . . ?
C13 Ru1 P4 95.59(16) . . ?
C14 Ru1 S2 126.07(17) . . ?
C11 Ru1 S2 96.06(18) . . ?
C15 Ru1 S2 94.24(15) . . ?
C12 Ru1 S2 129.23(19) . . ?
C13 Ru1 S2 155.79(16) . . ?
P4 Ru1 S2 108.47(5) . . ?
C14 Ru1 S3 82.86(16) . . ?
C11 Ru1 S3 125.04(18) . . ?
C15 Ru1 S3 89.41(15) . . ?
C12 Ru1 S3 143.64(18) . . ?
C13 Ru1 S3 112.40(17) . . ?
P4 Ru1 S3 79.65(5) . . ?
S2 Ru1 S3 70.70(5) . . ?
C14 Ru1 Cl1 143.09(16) . . ?
C11 Ru1 Cl1 91.00(18) . . ?
C15 Ru1 Cl1 127.07(16) . . ?
C12 Ru1 Cl1 82.41(18) . . ?
C13 Ru1 Cl1 109.70(17) . . ?
P4 Ru1 Cl1 78.50(5) . . ?
S2 Ru1 Cl1 78.62(5) . . ?
S3 Ru1 Cl1 133.93(5) . . ?
C1 S2 Ru1 91.19(18) . . ?
C1 S3 Ru1 90.61(18) . . ?
C41 P4 C42 104.5(3) . . ?
C41 P4 C43 104.2(3) . . ?
C42 P4 C43 101.3(3) . . ?
C41 P4 Ru1 112.7(2) . . ?
C42 P4 Ru1 116.1(2) . . ?
C43 P4 Ru1 116.5(2) . . ?
C1 N1 C3 122.3(4) . . ?
C1 N1 C2 121.2(5) . . ?
C3 N1 C2 116.4(4) . . ?
N1 C1 S2 127.1(4) . . ?
N1 C1 S3 125.3(4) . . ?
S2 C1 S3 107.5(3) . . ?
C15 C11 C12 107.8(6) . . ?
C15 C11 C21 126.0(7) . . ?
C12 C11 C21 125.9(7) . . ?
C15 C11 Ru1 72.0(3) . . ?
C12 C11 Ru1 72.4(3) . . ?
C21 C11 Ru1 125.9(5) . . ?
C13 C12 C11 109.1(6) . . ?
C13 C12 C22 125.3(7) . . ?
C11 C12 C22 125.5(7) . . ?
C13 C12 Ru1 72.6(3) . . ?
C11 C12 Ru1 70.0(3) . . ?
C22 C12 Ru1 127.7(5) . . ?
C12 C13 C14 107.6(6) . . ?
C12 C13 C23 126.3(6) . . ?
C14 C13 C23 125.4(6) . . ?
C12 C13 Ru1 71.5(3) . . ?
C14 C13 Ru1 69.6(3) . . ?
C23 C13 Ru1 131.7(4) . . ?
C13 C14 C15 109.4(5) . . ?
C13 C14 C24 125.4(6) . . ?
C15 C14 C24 124.3(6) . . ?
C13 C14 Ru1 73.8(3) . . ?
C15 C14 Ru1 71.8(3) . . ?
C24 C14 Ru1 129.2(4) . . ?
C11 C15 C14 106.1(5) . . ?
C11 C15 C25 128.1(6) . . ?
C14 C15 C25 125.8(6) . . ?
C11 C15 Ru1 71.0(3) . . ?
C14 C15 Ru1 70.2(3) . . ?
C25 C15 Ru1 125.9(4) . . ?
C121 B100 C141 112.0(4) . . ?
C121 B100 C131 107.3(4) . . ?
C141 B100 C131 108.9(5) . . ?
C121 B100 C111 111.4(5) . . ?
C141 B100 C111 105.8(4) . . ?
C131 B100 C111 111.5(4) . . ?
C112 C111 C116 114.6(5) . . ?
C112 C111 B100 124.5(5) . . ?
C116 C111 B100 120.9(5) . . ?
C113 C112 C111 122.4(7) . . ?
C114 C113 C112 121.7(7) . . ?
C115 C114 C113 117.8(7) . . ?
C114 C115 C116 121.1(7) . . ?
C111 C116 C115 122.3(6) . . ?
C126 C121 C122 114.6(5) . . ?
C126 C121 B100 126.1(5) . . ?
C122 C121 B100 119.3(5) . . ?
C123 C122 C121 122.4(6) . . ?
C124 C123 C122 120.4(7) . . ?
C125 C124 C123 119.0(6) . . ?
C124 C125 C126 120.5(6) . . ?
C121 C126 C125 123.1(6) . . ?
C132 C131 C136 116.0(5) . . ?
C132 C131 B100 124.3(5) . . ?
C136 C131 B100 119.6(5) . . ?
C131 C132 C133 121.9(6) . . ?
C134 C133 C132 120.6(6) . . ?
C133 C134 C135 119.5(6) . . ?
C134 C135 C136 119.9(6) . . ?
C135 C136 C131 122.0(6) . . ?
C146 C141 C142 114.5(6) . . ?
C146 C141 B100 124.2(5) . . ?
C142 C141 B100 121.2(5) . . ?
C143 C142 C141 123.4(6) . . ?
C144 C143 C142 120.6(6) . . ?
C143 C144 C145 118.3(6) . . ?
C144 C145 C146 121.0(7) . . ?
C145 C146 C141 122.2(7) . . ?
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
Ru1 C14 2.230(6) . ?
Ru1 C11 2.240(6) . ?
Ru1 C15 2.253(6) . ?
Ru1 C12 2.271(6) . ?
Ru1 C13 2.285(6) . ?
Ru1 P4 2.3562(15) . ?
Ru1 S2 2.3833(14) . ?
Ru1 S3 2.3903(14) . ?
Ru1 Cl1 2.4141(15) . ?
S2 C1 1.705(5) . ?
S3 C1 1.719(5) . ?
P4 C41 1.804(6) . ?
P4 C42 1.811(6) . ?
P4 C43 1.821(6) . ?
N1 C1 1.310(6) . ?
N1 C3 1.458(7) . ?
N1 C2 1.460(7) . ?
C11 C15 1.428(9) . ?
C11 C12 1.453(9) . ?
C11 C21 1.502(10) . ?
C12 C13 1.405(9) . ?
C12 C22 1.524(9) . ?
C13 C14 1.418(9) . ?
C13 C23 1.493(9) . ?
C14 C15 1.461(9) . ?
C14 C24 1.505(9) . ?
C15 C25 1.471(9) . ?
B100 C121 1.648(8) . ?
B100 C141 1.649(9) . ?
B100 C131 1.661(8) . ?
B100 C111 1.664(8) . ?
C111 C112 1.394(8) . ?
C111 C116 1.398(8) . ?
C112 C113 1.380(10) . ?
C113 C114 1.368(12) . ?
C114 C115 1.358(10) . ?
C115 C116 1.400(9) . ?
C121 C126 1.383(8) . ?
C121 C122 1.414(9) . ?
C122 C123 1.392(8) . ?
C123 C124 1.370(10) . ?
C124 C125 1.365(10) . ?
C125 C126 1.394(8) . ?
C131 C132 1.381(8) . ?
C131 C136 1.397(8) . ?
C132 C133 1.406(8) . ?
C133 C134 1.346(10) . ?
C134 C135 1.379(10) . ?
C135 C136 1.390(8) . ?
C141 C146 1.395(8) . ?
C141 C142 1.408(8) . ?
C142 C143 1.372(9) . ?
C143 C144 1.368(10) . ?
C144 C145 1.379(11) . ?
C145 C146 1.389(9) . ?
