#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:34:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178657 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/68/4076898.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_4076898
loop_
_publ_author_name
'Yoshimitsu, Shin-ichi'
'Hikichi, Shiro'
'Akita, Munetaka'
_publ_section_title
;
 Synthesis and Characterization of Coordinatively Unsaturated Alkynyl- and
 Aryl-Cobalt Complexes with 15 Valence Electrons, TpiPr2Co−R,
 Bearing the Hydrotris(3,5-diisopropylpyrazolyl)borato Ligand (TpiPr2)
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              3762
_journal_paper_doi               10.1021/om020268u
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C48 H68 B N6 Ni O Si'
_chemical_formula_weight         842.69
_chemical_name_common            'compound 5''
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 116.475(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3774(12)
_cell_length_b                   13.7491(10)
_cell_length_c                   20.1301(12)
_cell_measurement_temperature    213(2)
_cell_volume                     4800.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1109
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10740
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.469
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1812
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         10740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.164
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                5689
_reflns_number_total             10740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020268u.cif
_cod_data_source_block           shelxl
_cod_database_code               4076898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ni1 Ni 0.33385(3) 0.33252(4) 0.08451(2) 0.04223(15) Uani 1 1 d .
Si1 Si 0.35845(6) 0.09054(9) 0.12895(7) 0.0520(3) Uani 1 1 d .
O1 O 0.34330(15) 0.2026(2) 0.10526(15) 0.0563(7) Uani 1 1 d .
N11 N 0.34436(17) 0.3843(2) -0.00207(17) 0.0435(7) Uani 1 1 d .
N12 N 0.35232(16) 0.4838(2) -0.00530(15) 0.0407(7) Uani 1 1 d .
N21 N 0.25113(16) 0.4307(2) 0.06678(16) 0.0434(7) Uani 1 1 d .
N22 N 0.26562(17) 0.5253(2) 0.05301(16) 0.0429(7) Uani 1 1 d .
N31 N 0.41365(16) 0.4232(2) 0.15322(16) 0.0435(7) Uani 1 1 d .
N32 N 0.40881(16) 0.5196(2) 0.13158(16) 0.0428(7) Uani 1 1 d .
C11 C 0.3484(2) 0.3449(3) -0.0617(2) 0.0518(10) Uani 1 1 d .
C12 C 0.3596(3) 0.4204(3) -0.1024(2) 0.0653(12) Uani 1 1 d .
C13 C 0.3620(2) 0.5055(3) -0.0665(2) 0.0495(9) Uani 1 1 d .
C14 C 0.3412(3) 0.2374(3) -0.0741(3) 0.0626(12) Uani 1 1 d .
C15 C 0.4195(3) 0.1896(4) -0.0492(3) 0.0907(17) Uani 1 1 d .
H4 H 0.4128 0.1210 -0.0587 0.091 Uiso 1 1 calc R
H5 H 0.4501 0.2003 0.0030 0.091 Uiso 1 1 calc R
H6 H 0.4451 0.2172 -0.0760 0.091 Uiso 1 1 calc R
C16 C 0.2889(3) 0.2141(4) -0.1547(3) 0.0826(15) Uani 1 1 d .
H7 H 0.2391 0.2426 -0.1688 0.083 Uiso 1 1 calc R
H8 H 0.2837 0.1448 -0.1610 0.083 Uiso 1 1 calc R
H9 H 0.3108 0.2400 -0.1854 0.083 Uiso 1 1 calc R
C17 C 0.3728(3) 0.6073(3) -0.0870(2) 0.0552(10) Uani 1 1 d .
C18 C 0.4491(3) 0.6179(4) -0.0859(4) 0.120(3) Uani 1 1 d .
H11 H 0.4888 0.6051 -0.0368 0.120 Uiso 1 1 calc R
H12 H 0.4547 0.6830 -0.1001 0.120 Uiso 1 1 calc R
H13 H 0.4535 0.5726 -0.1201 0.120 Uiso 1 1 calc R
C19 C 0.3114(4) 0.6349(5) -0.1607(4) 0.153(4) Uani 1 1 d .
H14 H 0.3162 0.7026 -0.1695 0.153 Uiso 1 1 calc R
H15 H 0.2620 0.6233 -0.1620 0.153 Uiso 1 1 calc R
H16 H 0.3162 0.5967 -0.1983 0.153 Uiso 1 1 calc R
C21 C 0.1802(2) 0.4291(3) 0.0624(2) 0.0492(9) Uani 1 1 d .
C22 C 0.1490(2) 0.5228(3) 0.0463(2) 0.0577(11) Uani 1 1 d .
C23 C 0.2037(2) 0.5821(3) 0.0405(2) 0.0502(9) Uani 1 1 d .
C24 C 0.1449(2) 0.3364(3) 0.0710(3) 0.0628(11) Uani 1 1 d .
C25 C 0.1074(6) 0.2852(6) -0.0023(4) 0.168(4) Uani 1 1 d .
H19 H 0.0673 0.3255 -0.0375 0.168 Uiso 1 1 calc R
H20 H 0.0857 0.2249 0.0034 0.168 Uiso 1 1 calc R
H21 H 0.1452 0.2725 -0.0198 0.168 Uiso 1 1 calc R
C26 C 0.0898(3) 0.3526(5) 0.1039(4) 0.103(2) Uani 1 1 d .
H24 H 0.0736 0.2910 0.1145 0.103 Uiso 1 1 calc R
H22 H 0.0456 0.3879 0.0693 0.103 Uiso 1 1 calc R
H23 H 0.1150 0.3893 0.1490 0.103 Uiso 1 1 calc R
C27 C 0.1999(2) 0.6874(3) 0.0222(2) 0.0600(11) Uani 1 1 d .
C28 C 0.1590(4) 0.7046(4) -0.0601(3) 0.0942(18) Uani 1 1 d .
H26 H 0.1613 0.7725 -0.0701 0.094 Uiso 1 1 calc R
H27 H 0.1061 0.6849 -0.0789 0.094 Uiso 1 1 calc R
H28 H 0.1835 0.6675 -0.0840 0.094 Uiso 1 1 calc R
C29 C 0.1589(4) 0.7435(4) 0.0601(3) 0.107(2) Uani 1 1 d .
H29 H 0.1789 0.7232 0.1110 0.107 Uiso 1 1 calc R
H30 H 0.1046 0.7304 0.0350 0.107 Uiso 1 1 calc R
H31 H 0.1677 0.8119 0.0582 0.107 Uiso 1 1 calc R
C31 C 0.4736(2) 0.4168(3) 0.2209(2) 0.0494(9) Uani 1 1 d .
C32 C 0.5070(2) 0.5074(3) 0.2424(2) 0.0558(10) Uani 1 1 d .
C33 C 0.4654(2) 0.5720(3) 0.1859(2) 0.0486(9) Uani 1 1 d .
C34 C 0.4941(2) 0.3198(3) 0.2598(2) 0.0536(10) Uani 1 1 d .
C35 C 0.5805(3) 0.3129(4) 0.3100(3) 0.0824(16) Uani 1 1 d .
H34 H 0.5929 0.2488 0.3308 0.082 Uiso 1 1 calc R
H35 H 0.5948 0.3598 0.3493 0.082 Uiso 1 1 calc R
H36 H 0.6082 0.3259 0.2816 0.082 Uiso 1 1 calc R
C36 C 0.4470(3) 0.2994(4) 0.3016(3) 0.0659(12) Uani 1 1 d .
H37 H 0.4582 0.3477 0.3395 0.066 Uiso 1 1 calc R
H38 H 0.4599 0.2362 0.3240 0.066 Uiso 1 1 calc R
H39 H 0.3931 0.3015 0.2677 0.066 Uiso 1 1 calc R
C37 C 0.4749(2) 0.6796(3) 0.1813(2) 0.0542(10) Uani 1 1 d .
C38 C 0.5568(3) 0.7116(4) 0.2362(3) 0.0775(14) Uani 1 1 d .
H41 H 0.5643 0.7003 0.2861 0.078 Uiso 1 1 calc R
H42 H 0.5631 0.7796 0.2296 0.078 Uiso 1 1 calc R
H43 H 0.5939 0.6749 0.2273 0.078 Uiso 1 1 calc R
C39 C 0.4165(3) 0.7355(4) 0.1962(3) 0.0730(13) Uani 1 1 d .
H44 H 0.4238 0.8039 0.1924 0.073 Uiso 1 1 calc R
H45 H 0.4228 0.7206 0.2452 0.073 Uiso 1 1 calc R
H46 H 0.3655 0.7175 0.1604 0.073 Uiso 1 1 calc R
C41 C 0.2977(2) 0.0541(3) 0.1753(2) 0.0540(10) Uani 1 1 d .
C42 C 0.2699(3) 0.1233(4) 0.2081(3) 0.0651(12) Uani 1 1 d .
C43 C 0.2258(3) 0.0968(5) 0.2433(3) 0.0808(16) Uani 1 1 d .
C44 C 0.2093(3) 0.0016(5) 0.2489(3) 0.0834(17) Uani 1 1 d .
C45 C 0.2356(3) -0.0680(4) 0.2175(3) 0.0812(15) Uani 1 1 d .
C46 C 0.2793(3) -0.0433(4) 0.1817(3) 0.0702(13) Uani 1 1 d .
C51 C 0.4625(2) 0.0656(3) 0.1948(3) 0.0606(11) Uani 1 1 d .
C52 C 0.5214(3) 0.0776(4) 0.1734(3) 0.0780(14) Uani 1 1 d .
C53 C 0.5990(3) 0.0623(5) 0.2235(4) 0.103(2) Uani 1 1 d .
C54 C 0.6184(3) 0.0337(5) 0.2950(4) 0.103(2) Uani 1 1 d .
C55 C 0.5624(3) 0.0218(5) 0.3176(3) 0.0942(18) Uani 1 1 d .
C56 C 0.4850(3) 0.0377(4) 0.2683(3) 0.0711(13) Uani 1 1 d .
C61 C 0.3323(2) 0.0111(3) 0.0453(2) 0.0559(10) Uani 1 1 d .
C62 C 0.2625(3) 0.0264(4) -0.0187(3) 0.0732(13) Uani 1 1 d .
C63 C 0.2404(3) -0.0282(5) -0.0827(3) 0.0881(16) Uani 1 1 d .
C64 C 0.2873(4) -0.0999(4) -0.0856(3) 0.0884(16) Uani 1 1 d .
C65 C 0.3569(4) -0.1179(4) -0.0236(4) 0.0949(18) Uani 1 1 d .
C66 C 0.3776(3) -0.0632(4) 0.0396(3) 0.0741(13) Uani 1 1 d .
C71 C -0.0107(7) -0.0706(8) -0.0861(6) 0.188(4) Uiso 1 1 d .
C72 C 0.0614(9) -0.0208(10) -0.0444(8) 0.244(6) Uiso 1 1 d .
C73 C 0.0718(6) 0.0115(7) 0.0389(5) 0.067(2) Uiso 0.50 1 d P
C73A C 0.0042(12) 0.0434(13) 0.0159(11) 0.156(7) Uiso 0.50 1 d P
B1 B 0.3448(2) 0.5473(3) 0.0542(2) 0.0419(9) Uani 1 1 d .
H1 H 0.3481 0.6162 0.0446 0.052 Uiso 1 1 d .
H2 H 0.3636 0.4142 -0.1480 0.078 Uiso 1 1 d .
H3 H 0.3184 0.2112 -0.0448 0.078 Uiso 1 1 d .
H10 H 0.3698 0.6518 -0.0515 0.069 Uiso 1 1 d .
H17 H 0.0990 0.5425 0.0397 0.068 Uiso 1 1 d .
H18 H 0.1860 0.2945 0.1043 0.081 Uiso 1 1 d .
H25 H 0.2518 0.7127 0.0404 0.076 Uiso 1 1 d .
H32 H 0.5514 0.5216 0.2887 0.068 Uiso 1 1 d .
H33 H 0.4810 0.2694 0.2219 0.068 Uiso 1 1 d .
H40 H 0.4670 0.6950 0.1314 0.066 Uiso 1 1 d .
H47 H 0.2830 0.1910 0.2071 0.079 Uiso 1 1 d .
H48 H 0.2054 0.1448 0.2643 0.097 Uiso 1 1 d .
H49 H 0.1786 -0.0164 0.2746 0.097 Uiso 1 1 d .
H50 H 0.2240 -0.1356 0.2218 0.099 Uiso 1 1 d .
H51 H 0.2982 -0.0946 0.1601 0.087 Uiso 1 1 d .
H52 H 0.5082 0.0980 0.1220 0.098 Uiso 1 1 d .
H53 H 0.6389 0.0729 0.2083 0.123 Uiso 1 1 d .
H54 H 0.6710 0.0204 0.3282 0.123 Uiso 1 1 d .
H55 H 0.5774 0.0004 0.3682 0.112 Uiso 1 1 d .
H56 H 0.4452 0.0304 0.2863 0.090 Uiso 1 1 d .
H57 H 0.2296 0.0780 -0.0164 0.086 Uiso 1 1 d .
H58 H 0.1893 -0.0151 -0.1248 0.108 Uiso 1 1 d .
H59 H 0.2729 -0.1368 -0.1313 0.109 Uiso 1 1 d .
H60 H 0.3897 -0.1722 -0.0241 0.115 Uiso 1 1 d .
H61 H 0.4263 -0.0762 0.0827 0.090 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
Si Si 0.0817 0.0704 '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'
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
O1 Ni1 N11 121.02(12) . . yes
O1 Ni1 N31 119.16(13) . . yes
N11 Ni1 N31 91.92(12) . . yes
O1 Ni1 N21 133.75(12) . . yes
N11 Ni1 N21 89.36(12) . . yes
N31 Ni1 N21 90.78(13) . . yes
O1 Si1 C41 109.54(17) . . yes
O1 Si1 C61 110.62(17) . . yes
C41 Si1 C61 108.33(19) . . yes
O1 Si1 C51 112.39(18) . . yes
C41 Si1 C51 108.32(19) . . yes
C61 Si1 C51 107.5(2) . . yes
Si1 O1 Ni1 175.3(2) . . yes
C11 N11 N12 107.7(3) . . yes
C11 N11 Ni1 135.2(3) . . yes
N12 N11 Ni1 117.1(2) . . yes
C13 N12 N11 108.9(3) . . yes
C13 N12 B1 132.8(3) . . yes
N11 N12 B1 118.2(3) . . yes
C21 N21 N22 107.3(3) . . yes
C21 N21 Ni1 135.8(3) . . yes
N22 N21 Ni1 116.8(2) . . yes
C23 N22 N21 109.6(3) . . yes
C23 N22 B1 132.6(3) . . yes
N21 N22 B1 117.8(3) . . yes
C31 N31 N32 106.8(3) . . yes
C31 N31 Ni1 135.9(3) . . yes
N32 N31 Ni1 117.3(2) . . yes
C33 N32 N31 109.7(3) . . yes
C33 N32 B1 132.6(3) . . yes
N31 N32 B1 117.7(3) . . yes
N11 C11 C12 108.0(3) . . yes
N11 C11 C14 120.5(3) . . yes
C12 C11 C14 131.5(3) . . yes
C13 C12 C11 107.6(3) . . yes
N12 C13 C12 107.8(3) . . yes
N12 C13 C17 123.2(3) . . yes
C12 C13 C17 129.0(3) . . yes
C11 C14 C16 110.9(4) . . yes
C11 C14 C15 111.6(4) . . yes
C16 C14 C15 110.8(4) . . yes
C18 C17 C19 110.0(5) . . yes
C18 C17 C13 110.6(4) . . yes
C19 C17 C13 111.5(4) . . yes
N21 C21 C22 108.9(3) . . yes
N21 C21 C24 121.2(4) . . yes
C22 C21 C24 129.8(3) . . yes
C23 C22 C21 107.2(3) . . yes
N22 C23 C22 107.0(4) . . yes
N22 C23 C27 123.2(3) . . yes
C22 C23 C27 129.8(4) . . yes
C21 C24 C25 109.5(4) . . yes
C21 C24 C26 112.2(4) . . yes
C25 C24 C26 112.1(5) . . yes
C23 C27 C28 111.8(4) . . yes
C23 C27 C29 110.2(4) . . yes
C28 C27 C29 109.6(4) . . yes
N31 C31 C32 109.4(3) . . yes
N31 C31 C34 119.5(4) . . yes
C32 C31 C34 131.0(3) . . yes
C31 C32 C33 107.5(3) . . yes
N32 C33 C32 106.6(4) . . yes
N32 C33 C37 123.5(4) . . yes
C32 C33 C37 129.9(4) . . yes
C31 C34 C36 111.5(3) . . yes
C31 C34 C35 110.8(4) . . yes
C36 C34 C35 112.0(4) . . yes
C33 C37 C39 111.5(3) . . yes
C33 C37 C38 110.7(4) . . yes
C39 C37 C38 109.7(4) . . yes
C42 C41 C46 116.0(4) . . yes
C42 C41 Si1 121.0(3) . . yes
C46 C41 Si1 122.9(3) . . yes
C43 C42 C41 121.4(5) . . yes
C44 C43 C42 121.1(5) . . yes
C43 C44 C45 119.0(4) . . yes
C44 C45 C46 120.9(5) . . yes
C45 C46 C41 121.5(5) . . yes
C56 C51 C52 116.5(4) . . yes
C56 C51 Si1 121.7(3) . . yes
C52 C51 Si1 121.7(4) . . yes
C51 C52 C53 121.4(5) . . yes
C54 C53 C52 120.1(5) . . yes
C55 C54 C53 119.9(5) . . yes
C54 C55 C56 120.4(5) . . yes
C51 C56 C55 121.6(5) . . yes
C66 C61 C62 114.9(4) . . yes
C66 C61 Si1 125.2(4) . . yes
C62 C61 Si1 119.9(3) . . yes
C63 C62 C61 123.0(5) . . yes
C64 C63 C62 119.8(5) . . yes
C63 C64 C65 119.3(5) . . yes
C66 C65 C64 119.9(5) . . yes
C65 C66 C61 123.1(5) . . yes
C73A C71 C72 70.2(11) 3 . yes
C73A C71 C73 38.9(9) 3 3 yes
C72 C71 C73 99.0(9) . 3 yes
C71 C72 C73A 54.1(9) . 3 yes
C71 C72 C73 111.4(10) . . yes
C73A C72 C73 57.4(9) 3 . yes
C73A C73 C73A 54.3(13) . 3 yes
C73A C73 C72 94.8(12) . . yes
C73A C73 C72 60.8(9) 3 . yes
C73A C73 C71 44.8(9) . 3 yes
C73A C73 C71 87.7(10) 3 3 yes
C72 C73 C71 139.6(8) . 3 yes
C73 C73A C73A 75.4(17) . 3 yes
C73 C73A C71 96.3(15) . 3 yes
C73A C73A C71 131(2) 3 3 yes
C73 C73A C73 125.7(13) . 3 yes
C73A C73A C73 50.3(14) 3 3 yes
C71 C73A C73 117.6(15) 3 3 yes
C73 C73A C72 130.3(16) . 3 yes
C73A C73A C72 93.0(19) 3 3 yes
C71 C73A C72 55.7(9) 3 3 yes
C73 C73A C72 61.9(10) 3 3 yes
N12 B1 N32 109.4(3) . . yes
N12 B1 N22 108.3(3) . . yes
N32 B1 N22 108.1(3) . . yes
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
Ni1 O1 1.825(3) . yes
Ni1 N11 1.975(3) . yes
Ni1 N31 1.988(3) . yes
Ni1 N21 2.002(3) . yes
Si1 O1 1.600(3) . yes
Si1 C41 1.867(4) . yes
Si1 C61 1.878(5) . yes
Si1 C51 1.885(4) . yes
N11 C11 1.350(4) . yes
N11 N12 1.382(4) . yes
N12 C13 1.359(4) . yes
N12 B1 1.540(5) . yes
N21 C21 1.338(4) . yes
N21 N22 1.384(4) . yes
N22 C23 1.359(5) . yes
N22 B1 1.553(5) . yes
N31 C31 1.342(4) . yes
N31 N32 1.385(4) . yes
N32 C33 1.360(5) . yes
N32 B1 1.545(5) . yes
C11 C12 1.399(5) . yes
C11 C14 1.495(6) . yes
C12 C13 1.366(5) . yes
C13 C17 1.500(5) . yes
C14 C16 1.515(7) . yes
C14 C15 1.520(7) . yes
C17 C18 1.476(6) . yes
C17 C19 1.478(7) . yes
C21 C22 1.399(6) . yes
C21 C24 1.492(6) . yes
C22 C23 1.383(5) . yes
C23 C27 1.487(6) . yes
C24 C25 1.498(7) . yes
C24 C26 1.503(6) . yes
C27 C28 1.504(6) . yes
C27 C29 1.532(6) . yes
C31 C32 1.381(6) . yes
C31 C34 1.508(5) . yes
C32 C33 1.385(5) . yes
C33 C37 1.499(6) . yes
C34 C36 1.517(5) . yes
C34 C35 1.525(6) . yes
C37 C39 1.505(6) . yes
C37 C38 1.539(6) . yes
C41 C42 1.396(6) . yes
C41 C46 1.406(6) . yes
C42 C43 1.381(6) . yes
C43 C44 1.364(8) . yes
C44 C45 1.364(7) . yes
C45 C46 1.378(6) . yes
C51 C56 1.397(6) . yes
C51 C52 1.398(6) . yes
C52 C53 1.403(7) . yes
C53 C54 1.372(9) . yes
C54 C55 1.360(8) . yes
C55 C56 1.398(7) . yes
C61 C66 1.385(6) . yes
C61 C62 1.406(6) . yes
C62 C63 1.383(7) . yes
C63 C64 1.361(8) . yes
C64 C65 1.391(8) . yes
C65 C66 1.375(7) . yes
C71 C73A 1.412(18) 3 yes
C71 C72 1.441(15) . yes
C71 C73 1.992(13) 3 yes
C72 C73A 1.64(2) 3 yes
C72 C73 1.658(15) . yes
C73 C73A 1.26(2) . yes
C73 C73A 1.58(2) 3 yes
C73 C71 1.992(13) 3 yes
C73A C73A 1.33(3) 3 yes
C73A C71 1.412(18) 3 yes
C73A C73 1.58(2) 3 yes
C73A C72 1.64(2) 3 yes
