#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:07:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178595 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/06/4070622.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_4070622
loop_
_publ_author_name
'Crossley, Ian R.'
'Foreman, Mark R. St.-J.'
'Hill, Anthony F.'
'Owen, Gareth R.'
'White, Andrew J. P.'
'Williams, David J.'
'Willis, Anthony C.'
_publ_section_title
;
 Synthesis of the Ruthenaboratranes [Ru(CS)(PPh3){B(mt)3}](Ru→
 B)8and [Ru(CO)(CNR){B(mt)3}](Ru→ B)8(mt = methimazolyl, R
 =tBu, C6H3Me2-2,6, C6H2Me3-2,4,6)
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              381
_journal_paper_doi               10.1021/om7008777
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C31 H30 B N6 P Ru S4, 2(C H Cl3)'
_chemical_formula_sum            'C33 H32 B Cl6 N6 P Ru S4'
_chemical_formula_weight         996.44
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.943(4)
_cell_angle_beta                 74.221(6)
_cell_angle_gamma                81.936(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9019(9)
_cell_length_b                   13.3665(6)
_cell_length_c                   14.9119(8)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      11.12
_cell_volume                     2128.1(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6556
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.27
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.906
_exptl_absorpt_correction_T_max  0.2147
_exptl_absorpt_correction_T_min  0.0890
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'blocky prisms'
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.00073(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     536
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0882P)²+1.2466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                5376
_reflns_number_total             6214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7008777-file004.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4070622
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
Ru Ru 0.79521(3) 0.67183(3) -0.28478(2) 0.03177(15) Uani 1 1 d . . .
S1 S 0.73585(10) 0.66553(11) -0.11513(9) 0.0429(3) Uani 1 1 d . . .
S2 S 0.90241(10) 0.67704(11) -0.44907(9) 0.0424(3) Uani 1 1 d . . .
S3 S 0.76665(11) 0.87467(10) -0.34983(10) 0.0456(3) Uani 1 1 d . . .
P P 0.59352(10) 0.66504(10) -0.29389(9) 0.0380(3) Uani 1 1 d . . .
C C 0.8407(4) 0.5337(4) -0.2432(3) 0.0392(11) Uani 1 1 d . . .
S S 0.89177(14) 0.41497(11) -0.21003(10) 0.0540(4) Uani 1 1 d . . .
B B 0.9642(5) 0.7016(4) -0.2756(4) 0.0359(11) Uani 1 1 d . . .
C1 C 0.8728(4) 0.6531(4) -0.0947(4) 0.0417(11) Uani 1 1 d . . .
N2 N 0.9733(3) 0.6625(3) -0.1664(3) 0.0400(9) Uani 1 1 d . . .
C3 C 1.0641(5) 0.6536(5) -0.1210(4) 0.0515(13) Uani 1 1 d . . .
H3A H 1.1431 0.6593 -0.1526 0.062 Uiso 1 1 calc R . .
C4 C 1.0187(5) 0.6354(5) -0.0241(4) 0.0575(15) Uani 1 1 d . . .
H4A H 1.0601 0.6254 0.0234 0.069 Uiso 1 1 calc R . .
N5 N 0.8996(4) 0.6345(4) -0.0080(3) 0.0522(11) Uani 1 1 d . . .
C6 C 0.8148(6) 0.6188(6) 0.0860(4) 0.0693(18) Uani 1 1 d . . .
H6A H 0.7693 0.6844 0.0843 0.104 Uiso 1 1 calc R . .
H6B H 0.8549 0.5984 0.1382 0.104 Uiso 1 1 calc R . .
H6C H 0.7641 0.5633 0.0975 0.104 Uiso 1 1 calc R . .
C7 C 1.0386(4) 0.6491(4) -0.4248(4) 0.0393(11) Uani 1 1 d . . .
N8 N 1.0635(4) 0.6531(4) -0.3435(3) 0.0419(9) Uani 1 1 d . . .
C9 C 1.1815(5) 0.6284(5) -0.3517(5) 0.0572(15) Uani 1 1 d . . .
H9A H 1.2223 0.6250 -0.3056 0.069 Uiso 1 1 calc R . .
C10 C 1.2275(5) 0.6101(6) -0.4374(5) 0.0643(17) Uani 1 1 d . . .
H10A H 1.3055 0.5924 -0.4615 0.077 Uiso 1 1 calc R . .
N11 N 1.1376(4) 0.6224(4) -0.4831(3) 0.0479(10) Uani 1 1 d . . .
C12 C 1.1474(6) 0.6091(6) -0.5780(4) 0.0617(16) Uani 1 1 d . . .
H12A H 1.0921 0.6576 -0.6108 0.093 Uiso 1 1 calc R . .
H12B H 1.1314 0.5366 -0.5669 0.093 Uiso 1 1 calc R . .
H12C H 1.2250 0.6242 -0.6185 0.093 Uiso 1 1 calc R . .
C13 C 0.9019(4) 0.9009(4) -0.3479(4) 0.0411(11) Uani 1 1 d . . .
N14 N 0.9833(3) 0.8270(3) -0.3166(3) 0.0390(9) Uani 1 1 d . . .
C15 C 1.0802(5) 0.8807(5) -0.3277(5) 0.0550(14) Uani 1 1 d . . .
H15A H 1.1497 0.8485 -0.3111 0.066 Uiso 1 1 calc R . .
C16 C 1.0582(6) 0.9854(5) -0.3658(5) 0.0623(16) Uani 1 1 d . . .
H16A H 1.1087 1.0393 -0.3804 0.075 Uiso 1 1 calc R . .
N17 N 0.9459(4) 0.9995(4) -0.3796(3) 0.0508(11) Uani 1 1 d . . .
C18 C 0.8833(6) 1.1006(5) -0.4160(5) 0.0670(17) Uani 1 1 d . . .
H18A H 0.8225 1.0901 -0.4425 0.101 Uiso 1 1 calc R . .
H18B H 0.9363 1.1510 -0.4671 0.101 Uiso 1 1 calc R . .
H18C H 0.8493 1.1280 -0.3627 0.101 Uiso 1 1 calc R . .
C19 C 0.4800(5) 0.7899(5) -0.1783(5) 0.0609(15) Uani 1 1 d . . .
H19A H 0.5305 0.8419 -0.2242 0.073 Uiso 1 1 calc R . .
C20 C 0.4024(6) 0.8134(6) -0.0998(6) 0.0742(19) Uani 1 1 d . . .
H20A H 0.4006 0.8806 -0.0940 0.089 Uiso 1 1 calc R . .
C21 C 0.3286(6) 0.7377(6) -0.0311(5) 0.0706(18) Uani 1 1 d . . .
H21A H 0.2759 0.7537 0.0213 0.085 Uiso 1 1 calc R . .
C22 C 0.3315(6) 0.6392(6) -0.0388(5) 0.0692(18) Uani 1 1 d . . .
H22A H 0.2813 0.5879 0.0087 0.083 Uiso 1 1 calc R . .
C23 C 0.4089(5) 0.6143(5) -0.1169(4) 0.0566(14) Uani 1 1 d . . .
H23A H 0.4109 0.5462 -0.1208 0.068 Uiso 1 1 calc R . .
C24 C 0.4847(4) 0.6916(5) -0.1905(4) 0.0454(12) Uani 1 1 d . . .
C25 C 0.5808(5) 0.4436(5) -0.2139(5) 0.0543(14) Uani 1 1 d . . .
H25A H 0.6180 0.4499 -0.1690 0.065 Uiso 1 1 calc R . .
C26 C 0.5533(6) 0.3442(6) -0.2056(6) 0.0716(18) Uani 1 1 d . . .
H26A H 0.5705 0.2844 -0.1544 0.086 Uiso 1 1 calc R . .
C27 C 0.5007(7) 0.3314(6) -0.2720(7) 0.082(2) Uani 1 1 d . . .
H27A H 0.4831 0.2634 -0.2665 0.098 Uiso 1 1 calc R . .
C28 C 0.4746(8) 0.4205(6) -0.3466(7) 0.085(2) Uani 1 1 d . . .
H28A H 0.4378 0.4130 -0.3913 0.102 Uiso 1 1 calc R . .
C29 C 0.5023(6) 0.5211(6) -0.3557(5) 0.0639(16) Uani 1 1 d . . .
H29A H 0.4862 0.5804 -0.4079 0.077 Uiso 1 1 calc R . .
C30 C 0.5542(4) 0.5352(4) -0.2878(4) 0.0455(12) Uani 1 1 d . . .
C31 C 0.6177(6) 0.7806(7) -0.4930(5) 0.078(2) Uani 1 1 d . . .
H31A H 0.6924 0.7481 -0.4993 0.094 Uiso 1 1 calc R . .
C32 C 0.5832(7) 0.8508(8) -0.5777(5) 0.097(3) Uani 1 1 d . . .
H32A H 0.6345 0.8638 -0.6397 0.116 Uiso 1 1 calc R . .
C33 C 0.4752(7) 0.8999(7) -0.5693(6) 0.081(2) Uani 1 1 d . . .
H33A H 0.4521 0.9462 -0.6255 0.098 Uiso 1 1 calc R . .
C34 C 0.4006(6) 0.8814(7) -0.4787(6) 0.082(2) Uani 1 1 d . . .
H34A H 0.3271 0.9163 -0.4728 0.099 Uiso 1 1 calc R . .
C35 C 0.4337(5) 0.8104(6) -0.3948(5) 0.0683(18) Uani 1 1 d . . .
H35A H 0.3813 0.7974 -0.3333 0.082 Uiso 1 1 calc R . .
C36 C 0.5428(4) 0.7590(5) -0.4012(4) 0.0471(12) Uani 1 1 d . . .
C40 C 0.6955(13) 0.9287(13) -0.1099(12) 0.077(5) Uiso 0.542(4) 1 d PDU A 1
H40A H 0.6817 0.8746 -0.1354 0.092 Uiso 0.542(4) 1 calc PR A 1
Cl1 Cl 0.6215(11) 0.8967(11) 0.0144(10) 0.090(3) Uani 0.542(4) 1 d PD A 1
Cl2 Cl 0.8459(10) 0.9321(17) -0.1228(11) 0.101(5) Uani 0.542(4) 1 d PD A 1
Cl3 Cl 0.6450(19) 1.0543(14) -0.1779(12) 0.127(7) Uani 0.542(4) 1 d PD A 1
C40' C 0.723(2) 0.9355(15) -0.1075(16) 0.061(6) Uiso 0.314(18) 1 d PDU B 2
H40B H 0.7039 0.8979 -0.1467 0.074 Uiso 0.314(18) 1 calc PR B 2
Cl1' Cl 0.633(2) 0.894(3) 0.012(2) 0.207(16) Uani 0.314(18) 1 d PD B 2
Cl2' Cl 0.8691(17) 0.908(2) -0.104(2) 0.092(5) Uani 0.314(18) 1 d PD B 2
Cl3' Cl 0.698(3) 1.0736(14) -0.1618(16) 0.153(10) Uani 0.314(18) 1 d PD B 2
C40" C 0.695(3) 0.943(3) -0.131(2) 0.068(11) Uiso 0.143(18) 1 d PDU C 3
H40C H 0.7138 0.8916 -0.1662 0.082 Uiso 0.143(18) 1 calc PR C 3
Cl1" Cl 0.627(4) 0.880(3) -0.006(2) 0.077(11) Uani 0.143(18) 1 d PD C 3
Cl2" Cl 0.823(4) 0.999(6) -0.137(3) 0.193(19) Uani 0.143(18) 1 d PDU C 3
Cl3" Cl 0.601(4) 1.047(3) -0.184(4) 0.099(10) Uani 0.143(18) 1 d PD C 3
C50 C 0.9234(13) 0.8843(11) -0.8127(11) 0.084(5) Uiso 0.451(4) 1 d PDU D 1
H50A H 0.9785 0.9063 -0.7857 0.101 Uiso 0.451(4) 1 calc PR D 1
Cl4 Cl 0.9925(17) 0.8565(14) -0.9220(11) 0.200(8) Uani 0.451(4) 1 d PDU D 1
Cl5 Cl 0.8089(14) 0.9807(10) -0.8358(9) 0.146(6) Uani 0.451(4) 1 d PDU D 1
Cl6 Cl 0.8517(15) 0.7643(10) -0.7278(9) 0.190(7) Uani 0.451(4) 1 d PDU D 1
C50' C 0.8728(15) 0.8541(13) -0.8288(10) 0.111(7) Uiso 0.415(7) 1 d PDU E 2
H50B H 0.8122 0.8209 -0.8405 0.134 Uiso 0.415(7) 1 calc PR E 2
Cl4' Cl 1.0084(10) 0.8492(7) -0.9131(7) 0.097(2) Uani 0.415(7) 1 d PDU E 2
Cl5' Cl 0.8342(17) 0.9888(11) -0.8388(11) 0.149(5) Uani 0.415(7) 1 d PDU E 2
Cl6' Cl 0.8950(10) 0.7878(9) -0.7077(6) 0.115(3) Uani 0.415(7) 1 d PDU E 2
C50" C 0.885(3) 0.790(3) -0.817(3) 0.127(14) Uiso 0.134(6) 1 d PDU F 3
H50C H 0.9083 0.7552 -0.8678 0.153 Uiso 0.134(6) 1 calc PR F 3
Cl4" Cl 1.004(2) 0.852(3) -0.814(3) 0.193(11) Uani 0.134(6) 1 d PDU F 3
Cl5" Cl 0.772(3) 0.887(3) -0.842(3) 0.192(11) Uani 0.134(6) 1 d PDU F 3
Cl6" Cl 0.834(3) 0.695(3) -0.700(3) 0.203(12) Uani 0.134(6) 1 d PDU F 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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
C Ru B 85.4(2)
C Ru S1 88.99(15)
B Ru S1 83.96(14)
C Ru S2 87.18(15)
B Ru S2 82.17(14)
S1 Ru S2 165.86(4)
C Ru P 102.62(15)
B Ru P 171.35(14)
S1 Ru P 92.97(4)
S2 Ru P 101.15(4)
C Ru S3 170.30(15)
B Ru S3 85.16(15)
S1 Ru S3 92.44(5)
S2 Ru S3 89.14(5)
P Ru S3 86.89(4)
C1 S1 Ru 97.43(18)
C7 S2 Ru 96.77(17)
C13 S3 Ru 95.97(18)
C30 P C24 103.1(3)
C30 P C36 103.0(2)
C24 P C36 101.9(2)
C30 P Ru 115.06(16)
C24 P Ru 112.71(16)
C36 P Ru 119.09(18)
S C Ru 175.1(3)
N2 B N8 113.7(4)
N2 B N14 105.6(4)
N8 B N14 105.6(4)
N2 B Ru 110.9(3)
N8 B Ru 110.4(3)
N14 B Ru 110.4(3)
N5 C1 N2 108.8(4)
N5 C1 S1 127.0(4)
N2 C1 S1 124.2(4)
C1 N2 C3 106.4(4)
C1 N2 B 118.1(4)
C3 N2 B 134.0(4)
C4 C3 N2 108.7(5)
C3 C4 N5 107.2(4)
C1 N5 C4 108.8(5)
C1 N5 C6 124.8(5)
C4 N5 C6 126.4(5)
N8 C7 N11 108.7(4)
N8 C7 S2 124.4(4)
N11 C7 S2 126.9(4)
C7 N8 C9 107.4(4)
C7 N8 B 116.1(4)
C9 N8 B 135.4(4)
C10 C9 N8 108.5(5)
C9 C10 N11 107.2(5)
C7 N11 C10 108.1(4)
C7 N11 C12 125.7(5)
C10 N11 C12 126.2(5)
N14 C13 N17 108.7(5)
N14 C13 S3 125.2(4)
N17 C13 S3 126.1(4)
C13 N14 C15 107.3(5)
C13 N14 B 123.2(4)
C15 N14 B 129.5(4)
C16 C15 N14 109.1(5)
C15 C16 N17 107.2(5)
C13 N17 C16 107.7(5)
C13 N17 C18 125.6(5)
C16 N17 C18 126.6(5)
C24 C19 C20 122.0(7)
C21 C20 C19 119.8(7)
C22 C21 C20 120.4(6)
C21 C22 C23 120.6(7)
C22 C23 C24 120.5(6)
C19 C24 C23 116.7(5)
C19 C24 P 119.4(5)
C23 C24 P 123.8(5)
C26 C25 C30 121.4(6)
C25 C26 C27 121.0(7)
C28 C27 C26 118.9(7)
C27 C28 C29 120.6(6)
C28 C29 C30 120.9(6)
C25 C30 C29 117.2(5)
C25 C30 P 118.8(4)
C29 C30 P 124.0(5)
C36 C31 C32 121.0(6)
C33 C32 C31 120.0(7)
C32 C33 C34 119.9(6)
C33 C34 C35 120.3(6)
C36 C35 C34 121.1(7)
C31 C36 C35 117.7(5)
C31 C36 P 118.5(4)
C35 C36 P 123.7(5)
Cl3 C40 Cl1 109.8(8)
Cl3 C40 Cl2 108.7(9)
Cl1 C40 Cl2 110.2(8)
Cl2' C40' Cl3' 109.6(11)
Cl2' C40' Cl1' 110.5(11)
Cl3' C40' Cl1' 108.6(11)
Cl3" C40" Cl1" 108.9(13)
Cl3" C40" Cl2" 108.7(13)
Cl1" C40" Cl2" 108.9(13)
Cl5 C50 Cl4 108.9(9)
Cl5 C50 Cl6 104.5(9)
Cl4 C50 Cl6 106.1(9)
Cl5' C50' Cl4' 108.4(10)
Cl5' C50' Cl6' 106.4(10)
Cl4' C50' Cl6' 107.2(9)
Cl6" C50" Cl5" 108.1(13)
Cl6" C50" Cl4" 108.7(13)
Cl5" C50" Cl4" 108.7(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru C 1.780(5)
Ru B 2.154(5)
Ru S1 2.4079(12)
Ru S2 2.4159(12)
Ru P 2.4569(12)
Ru S3 2.5374(13)
S1 C1 1.714(5)
S2 C7 1.717(5)
S3 C13 1.705(5)
P C30 1.825(5)
P C24 1.833(5)
P C36 1.836(5)
C S 1.569(5)
B N2 1.550(6)
B N8 1.565(6)
B N14 1.590(7)
C1 N5 1.343(6)
C1 N2 1.357(7)
N2 C3 1.395(6)
C3 C4 1.341(8)
C4 N5 1.373(8)
N5 C6 1.451(8)
C7 N8 1.344(6)
C7 N11 1.348(6)
N8 C9 1.379(7)
C9 C10 1.341(9)
C10 N11 1.378(7)
N11 C12 1.461(7)
C13 N14 1.333(7)
C13 N17 1.358(7)
N14 C15 1.385(7)
C15 C16 1.325(9)
C16 N17 1.385(8)
N17 C18 1.445(8)
C19 C24 1.382(9)
C19 C20 1.384(9)
C20 C21 1.364(11)
C21 C22 1.357(11)
C22 C23 1.387(9)
C23 C24 1.412(8)
C25 C26 1.367(9)
C25 C30 1.388(8)
C26 C27 1.375(10)
C27 C28 1.373(11)
C28 C29 1.380(10)
C29 C30 1.397(8)
C31 C36 1.369(9)
C31 C32 1.403(9)
C32 C33 1.354(11)
C33 C34 1.358(11)
C34 C35 1.390(9)
C35 C36 1.377(8)
C40 Cl3 1.741(12)
C40 Cl1 1.744(11)
C40 Cl2 1.753(12)
C40' Cl2' 1.736(14)
C40' Cl3' 1.747(13)
C40' Cl1' 1.748(13)
C40" Cl3" 1.749(15)
C40" Cl1" 1.754(15)
C40" Cl2" 1.755(15)
C50 Cl5 1.755(13)
C50 Cl4 1.757(13)
C50 Cl6 1.800(13)
C50' Cl5' 1.758(14)
C50' Cl4' 1.765(13)
C50' Cl6' 1.778(13)
C50" Cl6" 1.753(15)
C50" Cl5" 1.757(15)
C50" Cl4" 1.758(15)
