#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062645.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_4062645
loop_
_publ_author_name
'Suzanne Burling'
'Leslie D. Field'
'Barbara A. Messerle'
'Peter Turner'
_publ_section_title
;
 Intramolecular Hydroamination Catalysed by Cationic Rhodium
 and Iridium Complexes with Bidentate Nitrogen-donor Ligands
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0343871
_journal_year                    2004
_chemical_formula_sum            'C36.5 H35 B Ir N4 O2.5'
_chemical_formula_weight         772.70
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.781(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.140(3)
_cell_length_b                   11.3650(14)
_cell_length_c                   28.0281(10)
_cell_measurement_temperature    294(2)
_cell_volume                     6548.9(12)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.567
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C36.50 H35 B Ir N4 O2.50'
_cod_database_code               4062645
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
Ir1A Ir 0.381922(15) 0.41341(3) 0.310389(11) 0.04596(10) Uani 1 1 d . . .
Ir1B Ir 0.355941(16) 0.71584(3) 0.298506(11) 0.04700(10) Uani 1 1 d . . .
O1A O 0.4822(3) 0.3639(7) 0.4136(2) 0.0838(19) Uani 1 1 d . . .
O1B O 0.4859(3) 0.7071(6) 0.2896(3) 0.088(2) Uani 1 1 d . . .
O2A O 0.4857(4) 0.4085(6) 0.2664(3) 0.092(2) Uani 1 1 d . . .
O2B O 0.2979(4) 0.7570(7) 0.1854(2) 0.098(2) Uani 1 1 d . . .
O3 O 0.2244(4) 0.6472(7) 0.4741(3) 0.097(2) Uani 1 1 d . . .
N1B N 0.2642(3) 0.7151(6) 0.3026(3) 0.0582(16) Uani 1 1 d . . .
N1A N 0.3054(3) 0.4230(5) 0.2397(2) 0.0482(14) Uani 1 1 d . . .
N2A N 0.3126(3) 0.4255(5) 0.34332(19) 0.0445(13) Uani 1 1 d . . .
N2B N 0.3937(3) 0.7138(5) 0.3782(2) 0.0430(12) Uani 1 1 d . . .
N3A N 0.2206(3) 0.4222(6) 0.3537(2) 0.0592(17) Uani 1 1 d . . .
N3B N 0.4031(3) 0.7445(5) 0.4575(2) 0.0459(13) Uani 1 1 d . . .
N4A N 0.2076(3) 0.4113(5) 0.1806(2) 0.0514(14) Uani 1 1 d . . .
N4B N 0.1860(3) 0.7550(7) 0.3297(3) 0.074(2) Uani 1 1 d . . .
C1A C 0.4444(4) 0.3861(7) 0.3735(3) 0.0581(19) Uani 1 1 d . . .
C1B C 0.4377(4) 0.7127(7) 0.2953(3) 0.064(2) Uani 1 1 d . . .
C2B C 0.3194(4) 0.7365(7) 0.2283(3) 0.063(2) Uani 1 1 d . . .
C2A C 0.4432(4) 0.4081(7) 0.2808(3) 0.060(2) Uani 1 1 d . . .
C3A C 0.3086(4) 0.4556(7) 0.1931(3) 0.0574(19) Uani 1 1 d . . .
H3A H 0.3459 0.4791 0.1878 0.069 Uiso 1 1 calc R . .
C3B C 0.2067(4) 0.6828(8) 0.2661(4) 0.071(2) Uani 1 1 d . . .
H3B H 0.2017 0.6484 0.2348 0.085 Uiso 1 1 calc R . .
C4B C 0.1588(4) 0.7077(9) 0.2821(4) 0.079(3) Uani 1 1 d . . .
H4B H 0.1147 0.6951 0.2639 0.095 Uiso 1 1 calc R . .
C4A C 0.2487(4) 0.4475(7) 0.1568(3) 0.060(2) Uani 1 1 d . . .
H4A H 0.2372 0.4634 0.1220 0.072 Uiso 1 1 calc R . .
C5A C 0.2449(4) 0.3962(6) 0.2311(3) 0.0469(15) Uani 1 1 d . . .
C5B C 0.2503(4) 0.7560(7) 0.3425(3) 0.0533(18) Uani 1 1 d . . .
C6A C 0.2172(4) 0.3492(7) 0.2686(3) 0.0572(19) Uani 1 1 d . . .
H6A1 H 0.1712 0.3682 0.2565 0.069 Uiso 1 1 calc R . .
H6A2 H 0.2213 0.2642 0.2700 0.069 Uiso 1 1 calc R . .
C6B C 0.2974(4) 0.8030(7) 0.3923(3) 0.0587(19) Uani 1 1 d . . .
H6B1 H 0.3001 0.8877 0.3893 0.070 Uiso 1 1 calc R . .
H6B2 H 0.2806 0.7873 0.4190 0.070 Uiso 1 1 calc R . .
C7A C 0.2501(3) 0.3978(7) 0.3209(3) 0.0511(17) Uani 1 1 d . . .
C7B C 0.3632(3) 0.7534(5) 0.4080(2) 0.0416(14) Uani 1 1 d . . .
C8A C 0.2664(4) 0.4626(8) 0.3987(3) 0.064(2) Uani 1 1 d . . .
H8A H 0.2593 0.4844 0.4282 0.077 Uiso 1 1 calc R . .
C8B C 0.4614(4) 0.6987(6) 0.4592(3) 0.0514(17) Uani 1 1 d . . .
H8B H 0.4981 0.6841 0.4884 0.062 Uiso 1 1 calc R . .
C9A C 0.3227(4) 0.4645(7) 0.3920(3) 0.0544(17) Uani 1 1 d . . .
H9A H 0.3624 0.4884 0.4162 0.065 Uiso 1 1 calc R . .
C9B C 0.4546(3) 0.6791(6) 0.4101(3) 0.0500(16) Uani 1 1 d . . .
H9B H 0.4862 0.6472 0.3995 0.060 Uiso 1 1 calc R . .
C10A C 0.1517(4) 0.4029(12) 0.3454(4) 0.106(4) Uani 1 1 d . . .
H10A H 0.1249 0.4329 0.3123 0.159 Uiso 1 1 calc R . .
H10B H 0.1415 0.4430 0.3716 0.159 Uiso 1 1 calc R . .
H10C H 0.1439 0.3202 0.3469 0.159 Uiso 1 1 calc R . .
C10B C 0.3889(4) 0.7829(7) 0.5021(3) 0.060(2) Uani 1 1 d . . .
H10D H 0.3530 0.7385 0.5039 0.090 Uiso 1 1 calc R . .
H10E H 0.3781 0.8651 0.4988 0.090 Uiso 1 1 calc R . .
H10F H 0.4265 0.7703 0.5328 0.090 Uiso 1 1 calc R . .
C11A C 0.1384(4) 0.3879(8) 0.1560(3) 0.065(2) Uani 1 1 d . . .
H11A H 0.1291 0.3105 0.1651 0.098 Uiso 1 1 calc R . .
H11B H 0.1258 0.3930 0.1194 0.098 Uiso 1 1 calc R . .
H11C H 0.1145 0.4449 0.1673 0.098 Uiso 1 1 calc R . .
C11B C 0.1506(5) 0.8010(12) 0.3611(4) 0.112(4) Uani 1 1 d . . .
H11D H 0.1499 0.7425 0.3856 0.168 Uiso 1 1 calc R . .
H11E H 0.1068 0.8200 0.3392 0.168 Uiso 1 1 calc R . .
H11F H 0.1719 0.8705 0.3789 0.168 Uiso 1 1 calc R . .
C12 C 0.2264(7) 0.6539(13) 0.5580(4) 0.124(5) Uani 1 1 d . . .
H12A H 0.2455 0.5908 0.5815 0.187 Uiso 1 1 calc R . .
H12B H 0.1904 0.6861 0.5650 0.187 Uiso 1 1 calc R . .
H12C H 0.2583 0.7142 0.5621 0.187 Uiso 1 1 calc R . .
C13 C 0.2031(5) 0.6087(8) 0.5046(4) 0.071(2) Uani 1 1 d . . .
C14 C 0.1539(7) 0.5141(13) 0.4913(6) 0.143(5) Uani 1 1 d . . .
H14A H 0.1204 0.5309 0.4586 0.215 Uiso 1 1 calc R . .
H14B H 0.1352 0.5096 0.5171 0.215 Uiso 1 1 calc R . .
H14C H 0.1742 0.4405 0.4895 0.215 Uiso 1 1 calc R . .
C15 C 0.3874(3) 0.0367(5) 0.5854(2) 0.0408(14) Uani 1 1 d . . .
C16 C 0.4530(4) 0.0660(6) 0.6105(3) 0.0532(18) Uani 1 1 d . . .
H16 H 0.4679 0.1356 0.6012 0.064 Uiso 1 1 calc R . .
C17 C 0.4968(4) -0.0026(8) 0.6481(3) 0.065(2) Uani 1 1 d . . .
H17 H 0.5398 0.0219 0.6637 0.078 Uiso 1 1 calc R . .
C18 C 0.4774(5) -0.1067(8) 0.6628(3) 0.069(2) Uani 1 1 d . . .
H18 H 0.5066 -0.1536 0.6881 0.083 Uiso 1 1 calc R . .
C19 C 0.4130(5) -0.1396(7) 0.6388(3) 0.068(2) Uani 1 1 d . . .
H19 H 0.3989 -0.2103 0.6478 0.081 Uiso 1 1 calc R . .
C20 C 0.3685(4) -0.0682(6) 0.6012(3) 0.0509(17) Uani 1 1 d . . .
H20 H 0.3252 -0.0918 0.5865 0.061 Uiso 1 1 calc R . .
C21 C 0.3472(3) 0.1076(5) 0.4847(2) 0.0430(14) Uani 1 1 d . . .
C22 C 0.2964(4) 0.1281(6) 0.4377(3) 0.0510(16) Uani 1 1 d . . .
H22 H 0.2550 0.1418 0.4377 0.061 Uiso 1 1 calc R . .
C23 C 0.3050(4) 0.1288(7) 0.3910(3) 0.064(2) Uani 1 1 d . . .
H23 H 0.2699 0.1437 0.3607 0.077 Uiso 1 1 calc R . .
C24 C 0.3663(4) 0.1071(8) 0.3900(3) 0.064(2) Uani 1 1 d . . .
H24 H 0.3727 0.1071 0.3590 0.077 Uiso 1 1 calc R . .
C25 C 0.4171(4) 0.0859(7) 0.4352(3) 0.063(2) Uani 1 1 d . . .
H25 H 0.4584 0.0718 0.4350 0.076 Uiso 1 1 calc R . .
C26 C 0.4074(4) 0.0854(6) 0.4813(3) 0.0512(17) Uani 1 1 d . . .
H26 H 0.4427 0.0695 0.5113 0.061 Uiso 1 1 calc R . .
C27 C 0.3591(3) 0.2615(6) 0.5589(3) 0.0424(14) Uani 1 1 d . . .
C28 C 0.3647(4) 0.3504(6) 0.5258(3) 0.0563(18) Uani 1 1 d . . .
H28 H 0.3580 0.3307 0.4920 0.068 Uiso 1 1 calc R . .
C29 C 0.3798(5) 0.4661(7) 0.5415(3) 0.069(2) Uani 1 1 d . . .
H29 H 0.3841 0.5216 0.5186 0.082 Uiso 1 1 calc R . .
C30 C 0.3884(4) 0.4989(7) 0.5904(4) 0.066(2) Uani 1 1 d . . .
H30 H 0.3970 0.5771 0.6006 0.080 Uiso 1 1 calc R . .
C31 C 0.3842(4) 0.4159(7) 0.6245(4) 0.065(2) Uani 1 1 d . . .
H31 H 0.3910 0.4371 0.6581 0.078 Uiso 1 1 calc R . .
C32 C 0.3699(4) 0.3002(6) 0.6086(3) 0.0543(18) Uani 1 1 d . . .
H32 H 0.3673 0.2454 0.6325 0.065 Uiso 1 1 calc R . .
C33 C 0.2620(3) 0.1038(6) 0.5312(3) 0.0460(15) Uani 1 1 d . . .
C34 C 0.2308(4) -0.0035(7) 0.5115(3) 0.0613(19) Uani 1 1 d . . .
H34 H 0.2547 -0.0618 0.5033 0.074 Uiso 1 1 calc R . .
C35 C 0.1675(4) -0.0264(8) 0.5038(3) 0.066(2) Uani 1 1 d . . .
H35 H 0.1498 -0.1002 0.4924 0.080 Uiso 1 1 calc R . .
C36 C 0.1293(4) 0.0610(8) 0.5131(3) 0.068(2) Uani 1 1 d . . .
H36 H 0.0857 0.0471 0.5071 0.081 Uiso 1 1 calc R . .
C37 C 0.1571(4) 0.1695(8) 0.5316(3) 0.064(2) Uani 1 1 d . . .
H37 H 0.1322 0.2290 0.5379 0.077 Uiso 1 1 calc R . .
C38 C 0.2219(3) 0.1885(7) 0.5404(3) 0.0511(17) Uani 1 1 d . . .
H38 H 0.2397 0.2615 0.5530 0.061 Uiso 1 1 calc R . .
C39 C 0.0546(3) 1.0110(5) 0.2167(2) 0.0385(13) Uani 1 1 d . . .
C40 C 0.0184(3) 0.9244(6) 0.2281(3) 0.0476(16) Uani 1 1 d . . .
H40 H 0.0083 0.8572 0.2078 0.057 Uiso 1 1 calc R . .
C41 C -0.0039(4) 0.9318(7) 0.2684(3) 0.059(2) Uani 1 1 d . . .
H41 H -0.0291 0.8714 0.2736 0.071 Uiso 1 1 calc R . .
C42 C 0.0112(4) 1.0281(7) 0.3005(3) 0.0564(18) Uani 1 1 d . . .
H42 H -0.0039 1.0340 0.3273 0.068 Uiso 1 1 calc R . .
C43 C 0.0490(4) 1.1151(7) 0.2920(3) 0.0597(19) Uani 1 1 d . . .
H43 H 0.0607 1.1800 0.3138 0.072 Uiso 1 1 calc R . .
C44 C 0.0697(4) 1.1066(6) 0.2513(3) 0.0543(18) Uani 1 1 d . . .
H44 H 0.0950 1.1673 0.2464 0.065 Uiso 1 1 calc R . .
C45 C 0.0396(3) 1.0989(6) 0.1224(2) 0.0415(14) Uani 1 1 d . . .
C46 C 0.0065(3) 1.1975(6) 0.1295(3) 0.0481(16) Uani 1 1 d . . .
H46 H 0.0037 1.2088 0.1615 0.058 Uiso 1 1 calc R . .
C47 C -0.0227(4) 1.2803(7) 0.0911(3) 0.061(2) Uani 1 1 d . . .
H47 H -0.0432 1.3460 0.0978 0.073 Uiso 1 1 calc R . .
C48 C -0.0206(4) 1.2633(7) 0.0424(3) 0.062(2) Uani 1 1 d . . .
H48 H -0.0400 1.3172 0.0161 0.074 Uiso 1 1 calc R . .
C49 C 0.0102(4) 1.1669(7) 0.0339(3) 0.0559(18) Uani 1 1 d . . .
H49 H 0.0117 1.1548 0.0016 0.067 Uiso 1 1 calc R . .
C50 C 0.0392(4) 1.0867(6) 0.0724(3) 0.0486(16) Uani 1 1 d . . .
H50 H 0.0596 1.0215 0.0650 0.058 Uiso 1 1 calc R . .
C51 C 0.0688(3) 0.8751(6) 0.1422(2) 0.0415(14) Uani 1 1 d . . .
C52 C 0.1181(4) 0.8013(6) 0.1410(3) 0.0518(17) Uani 1 1 d . . .
H52 H 0.1611 0.8254 0.1573 0.062 Uiso 1 1 calc R . .
C53 C 0.1056(5) 0.6919(6) 0.1162(3) 0.064(2) Uani 1 1 d . . .
H53 H 0.1401 0.6457 0.1158 0.076 Uiso 1 1 calc R . .
C54 C 0.0431(5) 0.6524(7) 0.0924(3) 0.064(2) Uani 1 1 d . . .
H54 H 0.0351 0.5791 0.0765 0.077 Uiso 1 1 calc R . .
C55 C -0.0079(4) 0.7223(6) 0.0924(3) 0.0548(18) Uani 1 1 d . . .
H55 H -0.0506 0.6965 0.0769 0.066 Uiso 1 1 calc R . .
C56 C 0.0058(3) 0.8324(6) 0.1161(2) 0.0484(16) Uani 1 1 d . . .
H56 H -0.0290 0.8803 0.1143 0.058 Uiso 1 1 calc R . .
C57 C 0.1585(3) 1.0386(5) 0.1901(2) 0.0417(14) Uani 1 1 d . . .
C58 C 0.1888(4) 1.0963(6) 0.1615(3) 0.0520(17) Uani 1 1 d . . .
H58 H 0.1636 1.1199 0.1283 0.062 Uiso 1 1 calc R . .
C59 C 0.2551(4) 1.1206(7) 0.1802(4) 0.064(2) Uani 1 1 d . . .
H59 H 0.2729 1.1636 0.1603 0.077 Uiso 1 1 calc R . .
C60 C 0.2946(4) 1.0804(8) 0.2284(4) 0.070(2) Uani 1 1 d . . .
H60 H 0.3392 1.0936 0.2410 0.085 Uiso 1 1 calc R . .
C61 C 0.2665(4) 1.0217(8) 0.2565(3) 0.062(2) Uani 1 1 d . . .
H61 H 0.2926 0.9945 0.2889 0.075 Uiso 1 1 calc R . .
C62 C 0.2007(4) 1.0004(7) 0.2392(3) 0.0543(17) Uani 1 1 d . . .
H62 H 0.1837 0.9602 0.2602 0.065 Uiso 1 1 calc R . .
B1 B 0.3388(4) 0.1256(6) 0.5410(3) 0.0398(15) Uani 1 1 d . . .
B2 B 0.0805(4) 1.0057(6) 0.1688(3) 0.0408(16) Uani 1 1 d . . .
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
Ir1A C1A 1.823(8) . ?
Ir1A C2A 1.836(8) . ?
Ir1A N2A 2.067(6) . ?
Ir1A N1A 2.079(6) . ?
Ir1B C2B 1.843(8) . ?
Ir1B C1B 1.846(8) . ?
Ir1B N2B 2.075(5) . ?
Ir1B N1B 2.077(6) . ?
O1A C1A 1.153(9) . ?
O1B C1B 1.138(9) . ?
O2A C2A 1.153(10) . ?
O2B C2B 1.142(9) . ?
O3 C13 1.201(10) . ?
N1B C5B 1.349(9) . ?
N1B C3B 1.354(10) . ?
N1A C5A 1.305(9) . ?
N1A C3A 1.384(8) . ?
N2A C7A 1.329(9) . ?
N2A C9A 1.371(9) . ?
N2B C7B 1.332(8) . ?
N2B C9B 1.369(9) . ?
N3A C7A 1.337(9) . ?
N3A C8A 1.371(10) . ?
N3A C10A 1.472(10) . ?
N3B C7B 1.345(8) . ?
N3B C8B 1.376(9) . ?
N3B C10B 1.464(8) . ?
N4A C5A 1.360(9) . ?
N4A C4A 1.375(10) . ?
N4A C11A 1.452(10) . ?
N4B C5B 1.332(9) . ?
N4B C4B 1.356(12) . ?
N4B C11B 1.475(11) . ?
C3A C4A 1.341(11) . ?
C3A H3A 0.9300 . ?
C3B C4B 1.325(13) . ?
C3B H3B 0.9300 . ?
C4B H4B 0.9300 . ?
C4A H4A 0.9300 . ?
C5A C6A 1.498(9) . ?
C5B C6B 1.495(11) . ?
C6A C7A 1.483(9) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C6B C7B 1.469(9) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C8A C9A 1.330(10) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.347(9) . ?
C8B H8B 0.9300 . ?
C9A H9A 0.9300 . ?
C9B H9B 0.9300 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12 C13 1.483(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.475(16) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.390(9) . ?
C15 C16 1.398(10) . ?
C15 B1 1.652(10) . ?
C16 C17 1.380(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.403(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.393(10) . ?
C21 C22 1.398(9) . ?
C21 B1 1.671(9) . ?
C22 C23 1.390(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.396(9) . ?
C27 C28 1.408(9) . ?
C27 B1 1.634(9) . ?
C28 C29 1.388(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.365(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.398(9) . ?
C33 C34 1.409(10) . ?
C33 B1 1.638(10) . ?
C34 C35 1.362(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.390(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(10) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.380(9) . ?
C39 C44 1.411(9) . ?
C39 B2 1.645(8) . ?
C40 C41 1.391(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.372(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.384(9) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.393(9) . ?
C45 C50 1.406(9) . ?
C45 B2 1.660(9) . ?
C46 C47 1.394(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.397(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.357(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.375(9) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.387(9) . ?
C51 C56 1.399(9) . ?
C51 B2 1.639(10) . ?
C52 C53 1.402(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.370(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.381(11) . ?
C54 H54 0.9300 . ?
C55 C56 1.395(10) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.386(9) . ?
C57 C62 1.415(9) . ?
C57 B2 1.647(10) . ?
C58 C59 1.391(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.388(12) . ?
C59 H59 0.9300 . ?
C60 C61 1.348(12) . ?
C60 H60 0.9300 . ?
C61 C62 1.374(10) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
