#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:38:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/46/7104629.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_7104629
loop_
_publ_author_name
'Blug, Matthias'
'Grünstein, Dan'
'Alcaraz, Gilles'
'Sabo-Etienne, Sylviane'
'Le Goff, Xavier-Frederic'
'Le Floch, Pascal'
'Mézailles, Nicolas'
_publ_section_title
;
 Bonding mode of a new bis-phosphine-borane alkyl ligand to a Rh(I)
 species.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4432
_journal_page_last               4434
_journal_paper_doi               10.1039/b907813d
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C54 H64 B4 Li2 O P4'
_chemical_formula_sum            'C54 H64 B4 Li2 O P4'
_chemical_formula_weight         910.05
_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_date             2009-03-26
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.319(1)
_cell_angle_beta                 95.282(1)
_cell_angle_gamma                107.191(1)
_cell_formula_units_Z            2
_cell_length_a                   9.875(1)
_cell_length_b                   11.398(1)
_cell_length_c                   25.171(1)
_cell_measurement_reflns_used    204418
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2641.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            31105
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.9318
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         15121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0577
_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)+(0.0810P)²+1.6426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                11550
_reflns_number_total             15121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907813d.txt
_cod_data_source_block           xj288
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7104629
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
P1 P 0.05128(6) 0.30586(4) 0.13490(2) 0.02825(11) Uani 1 1 d . . .
P2 P 0.08207(5) 0.04185(4) 0.136096(19) 0.02636(11) Uani 1 1 d . . .
P3 P -0.21060(5) 0.16533(4) 0.35924(2) 0.02702(11) Uani 1 1 d . . .
P4 P 0.11280(5) 0.24712(4) 0.398335(19) 0.02548(11) Uani 1 1 d . . .
O1 O 0.00580(17) -0.21630(13) 0.29454(7) 0.0393(3) Uani 1 1 d . . .
C1 C 0.0807(2) 0.16852(18) 0.10800(8) 0.0342(4) Uani 1 1 d . . .
H1 H 0.0993 0.1619 0.0714 0.041 Uiso 1 1 calc R . .
C2 C -0.0910(2) 0.32516(17) 0.08870(8) 0.0302(4) Uani 1 1 d . . .
C3 C -0.2294(2) 0.3027(2) 0.10170(10) 0.0401(5) Uani 1 1 d . . .
H3 H -0.2480 0.2845 0.1364 0.048 Uiso 1 1 calc R . .
C4 C -0.3405(3) 0.3064(2) 0.06468(12) 0.0489(6) Uani 1 1 d . . .
H4 H -0.4344 0.2902 0.0740 0.059 Uiso 1 1 calc R . .
C5 C -0.3148(3) 0.3335(2) 0.01410(11) 0.0464(5) Uani 1 1 d . . .
H5 H -0.3906 0.3367 -0.0112 0.056 Uiso 1 1 calc R . .
C6 C -0.1775(3) 0.3560(2) 0.00073(10) 0.0444(5) Uani 1 1 d . . .
H6 H -0.1594 0.3743 -0.0339 0.053 Uiso 1 1 calc R . .
C7 C -0.0670(2) 0.3521(2) 0.03753(9) 0.0370(4) Uani 1 1 d . . .
H7 H 0.0266 0.3678 0.0279 0.044 Uiso 1 1 calc R . .
C8 C 0.2066(2) 0.43883(17) 0.13110(8) 0.0295(4) Uani 1 1 d . . .
C9 C 0.1977(2) 0.56060(18) 0.13988(9) 0.0356(4) Uani 1 1 d . . .
H9 H 0.1093 0.5738 0.1459 0.043 Uiso 1 1 calc R . .
C10 C 0.3179(3) 0.6626(2) 0.13990(10) 0.0422(5) Uani 1 1 d . . .
H10 H 0.3116 0.7451 0.1465 0.051 Uiso 1 1 calc R . .
C11 C 0.4460(3) 0.6437(2) 0.13041(11) 0.0482(6) Uani 1 1 d . . .
H11 H 0.5275 0.7131 0.1299 0.058 Uiso 1 1 calc R . .
C12 C 0.4558(3) 0.5233(2) 0.12161(12) 0.0499(6) Uani 1 1 d . . .
H12 H 0.5442 0.5105 0.1153 0.060 Uiso 1 1 calc R . .
C13 C 0.3364(2) 0.4213(2) 0.12200(10) 0.0403(5) Uani 1 1 d . . .
H13 H 0.3439 0.3392 0.1160 0.048 Uiso 1 1 calc R . .
C14 C -0.0484(2) -0.09976(17) 0.09446(8) 0.0292(4) Uani 1 1 d . . .
C15 C -0.1555(2) -0.0916(2) 0.05642(9) 0.0365(4) Uani 1 1 d . . .
H15 H -0.1577 -0.0119 0.0506 0.044 Uiso 1 1 calc R . .
C16 C -0.2592(2) -0.1999(2) 0.02686(10) 0.0445(5) Uani 1 1 d . . .
H16 H -0.3312 -0.1937 0.0007 0.053 Uiso 1 1 calc R . .
C17 C -0.2578(2) -0.3162(2) 0.03547(10) 0.0455(5) Uani 1 1 d . . .
H17 H -0.3293 -0.3897 0.0154 0.055 Uiso 1 1 calc R . .
C18 C -0.1521(3) -0.3261(2) 0.07340(10) 0.0412(5) Uani 1 1 d . . .
H18 H -0.1512 -0.4060 0.0795 0.049 Uiso 1 1 calc R . .
C19 C -0.0480(2) -0.21838(18) 0.10222(9) 0.0356(4) Uani 1 1 d . . .
H19 H 0.0250 -0.2252 0.1277 0.043 Uiso 1 1 calc R . .
C20 C 0.2525(2) 0.01109(16) 0.12929(9) 0.0313(4) Uani 1 1 d . . .
C21 C 0.3539(2) 0.0335(2) 0.17497(10) 0.0437(5) Uani 1 1 d . . .
H21 H 0.3305 0.0567 0.2101 0.052 Uiso 1 1 calc R . .
C22 C 0.4894(3) 0.0226(3) 0.17016(13) 0.0571(7) Uani 1 1 d . . .
H22 H 0.5571 0.0372 0.2018 0.068 Uiso 1 1 calc R . .
C23 C 0.5246(3) -0.0095(2) 0.11934(14) 0.0564(7) Uani 1 1 d . . .
H23 H 0.6178 -0.0144 0.1158 0.068 Uiso 1 1 calc R . .
C24 C 0.4239(3) -0.0348(2) 0.07332(12) 0.0517(7) Uani 1 1 d . . .
H24 H 0.4478 -0.0587 0.0384 0.062 Uiso 1 1 calc R . .
C25 C 0.2880(3) -0.0252(2) 0.07807(10) 0.0406(5) Uani 1 1 d . . .
H25 H 0.2193 -0.0433 0.0464 0.049 Uiso 1 1 calc R . .
C26 C -0.03504(19) 0.26549(17) 0.36015(7) 0.0266(3) Uani 1 1 d . . .
H26 H -0.0325 0.3550 0.3680 0.032 Uiso 1 1 calc R . .
C27 C -0.3251(2) 0.23617(17) 0.32396(8) 0.0289(4) Uani 1 1 d . . .
C28 C -0.2725(2) 0.3285(2) 0.29412(9) 0.0364(4) Uani 1 1 d . . .
H28 H -0.1723 0.3599 0.2934 0.044 Uiso 1 1 calc R . .
C29 C -0.3654(3) 0.3749(2) 0.26543(11) 0.0449(5) Uani 1 1 d . . .
H29 H -0.3286 0.4354 0.2442 0.054 Uiso 1 1 calc R . .
C30 C -0.5107(2) 0.3339(2) 0.26754(10) 0.0420(5) Uani 1 1 d . . .
H30 H -0.5736 0.3669 0.2484 0.050 Uiso 1 1 calc R . .
C31 C -0.5634(2) 0.2443(2) 0.29792(9) 0.0390(5) Uani 1 1 d . . .
H31 H -0.6632 0.2164 0.2998 0.047 Uiso 1 1 calc R . .
C32 C -0.4733(2) 0.1947(2) 0.32548(8) 0.0335(4) Uani 1 1 d . . .
H32 H -0.5117 0.1321 0.3456 0.040 Uiso 1 1 calc R . .
C33 C -0.2662(2) 0.17099(18) 0.42668(8) 0.0303(4) Uani 1 1 d . . .
C34 C -0.2890(3) 0.2757(2) 0.45404(10) 0.0548(7) Uani 1 1 d . . .
H34 H -0.2814 0.3451 0.4367 0.066 Uiso 1 1 calc R . .
C35 C -0.3231(3) 0.2832(3) 0.50656(10) 0.0548(7) Uani 1 1 d . . .
H35 H -0.3378 0.3573 0.5248 0.066 Uiso 1 1 calc R . .
C36 C -0.3355(3) 0.1851(3) 0.53189(10) 0.0533(7) Uani 1 1 d . . .
H36 H -0.3595 0.1894 0.5677 0.064 Uiso 1 1 calc R . .
C37 C -0.3131(7) 0.0813(4) 0.50541(16) 0.127(2) Uani 1 1 d . . .
H37 H -0.3208 0.0123 0.5230 0.153 Uiso 1 1 calc R . .
C38 C -0.2789(6) 0.0734(3) 0.45260(15) 0.1035(17) Uani 1 1 d . . .
H38 H -0.2644 -0.0009 0.4346 0.124 Uiso 1 1 calc R . .
C39 C 0.1071(2) 0.27117(18) 0.47148(8) 0.0291(4) Uani 1 1 d . . .
C40 C 0.0934(3) 0.3800(2) 0.49947(9) 0.0453(5) Uani 1 1 d . . .
H40 H 0.0888 0.4447 0.4806 0.054 Uiso 1 1 calc R . .
C41 C 0.0860(3) 0.3971(3) 0.55492(10) 0.0540(7) Uani 1 1 d . . .
H41 H 0.0756 0.4728 0.5734 0.065 Uiso 1 1 calc R . .
C42 C 0.0937(3) 0.3061(3) 0.58307(9) 0.0461(5) Uani 1 1 d . . .
H42 H 0.0878 0.3176 0.6209 0.055 Uiso 1 1 calc R . .
C43 C 0.1100(5) 0.1984(3) 0.55613(11) 0.0780(11) Uani 1 1 d . . .
H43 H 0.1171 0.1351 0.5756 0.094 Uiso 1 1 calc R . .
C44 C 0.1162(4) 0.1800(2) 0.50054(10) 0.0700(10) Uani 1 1 d . . .
H44 H 0.1269 0.1041 0.4824 0.084 Uiso 1 1 calc R . .
C45 C 0.26400(19) 0.38056(17) 0.39313(7) 0.0266(3) Uani 1 1 d . . .
C46 C 0.2545(2) 0.45988(17) 0.35695(8) 0.0300(4) Uani 1 1 d . . .
H46 H 0.1658 0.4469 0.3349 0.036 Uiso 1 1 calc R . .
C47 C 0.3751(2) 0.55823(19) 0.35316(9) 0.0372(4) Uani 1 1 d . . .
H47 H 0.3685 0.6112 0.3282 0.045 Uiso 1 1 calc R . .
C48 C 0.5035(2) 0.5788(2) 0.38535(10) 0.0428(5) Uani 1 1 d . . .
H48 H 0.5852 0.6460 0.3827 0.051 Uiso 1 1 calc R . .
C49 C 0.5135(2) 0.5012(2) 0.42166(10) 0.0456(5) Uani 1 1 d . . .
H49 H 0.6020 0.5160 0.4441 0.055 Uiso 1 1 calc R . .
C50 C 0.3952(2) 0.4023(2) 0.42538(9) 0.0373(4) Uani 1 1 d . . .
H50 H 0.4035 0.3490 0.4500 0.045 Uiso 1 1 calc R . .
C51 C -0.2051(4) -0.3012(3) 0.23080(14) 0.0679(8) Uani 1 1 d . . .
H51A H -0.2638 -0.3052 0.2602 0.102 Uiso 1 1 calc R . .
H51B H -0.2548 -0.3690 0.1997 0.102 Uiso 1 1 calc R . .
H51C H -0.1890 -0.2203 0.2197 0.102 Uiso 1 1 calc R . .
C52 C -0.0654(3) -0.3150(2) 0.25022(12) 0.0580(7) Uani 1 1 d . . .
H52A H -0.0809 -0.3965 0.2617 0.070 Uiso 1 1 calc R . .
H52B H -0.0063 -0.3127 0.2205 0.070 Uiso 1 1 calc R . .
C53 C 0.1438(3) -0.2215(3) 0.31945(12) 0.0519(6) Uani 1 1 d . . .
H53A H 0.1692 -0.1688 0.3565 0.062 Uiso 1 1 calc R . .
H53B H 0.1333 -0.3088 0.3231 0.062 Uiso 1 1 calc R . .
C54 C 0.2610(3) -0.1788(3) 0.28823(16) 0.0690(9) Uani 1 1 d . . .
H54A H 0.2406 -0.2350 0.2526 0.103 Uiso 1 1 calc R . .
H54B H 0.3509 -0.1796 0.3080 0.103 Uiso 1 1 calc R . .
H54C H 0.2699 -0.0935 0.2833 0.103 Uiso 1 1 calc R . .
B1 B 0.0070(3) 0.3375(2) 0.20785(10) 0.0396(6) Uani 1 1 d . . .
H1B H -0.0937 0.2652 0.2129 0.047 Uiso 1 1 d R . .
H2B H 0.1119 0.3429 0.2372 0.047 Uiso 1 1 d R . .
H3B H -0.0035 0.4303 0.2117 0.047 Uiso 1 1 d R . .
B2 B 0.0441(3) 0.0439(2) 0.20976(9) 0.0316(4) Uani 1 1 d . . .
H4B H 0.1191 0.1276 0.2381 0.038 Uiso 1 1 d R . .
H5B H -0.0665 0.0452 0.2093 0.038 Uiso 1 1 d R . .
H6B H 0.0532 -0.0446 0.2211 0.038 Uiso 1 1 d R . .
B3 B -0.2477(3) -0.0059(2) 0.32216(10) 0.0358(5) Uani 1 1 d . . .
H7B H -0.3667 -0.0518 0.3128 0.043 Uiso 1 1 d R . .
H8B H -0.2112 0.0021 0.2826 0.043 Uiso 1 1 d R . .
H9B H -0.1851 -0.0584 0.3469 0.043 Uiso 1 1 d R . .
B4 B 0.1500(3) 0.0912(2) 0.37477(9) 0.0319(4) Uani 1 1 d . . .
H10B H 0.1471 0.0827 0.3283 0.038 Uiso 1 1 d R . .
H11B H 0.2547 0.0974 0.3939 0.038 Uiso 1 1 d R . .
H12B H 0.0615 0.0108 0.3845 0.038 Uiso 1 1 d R . .
Li1 Li -0.0085(4) 0.2077(3) 0.27101(15) 0.0382(8) Uani 1 1 d . . .
Li2 Li -0.0288(4) -0.0591(3) 0.30190(17) 0.0411(8) Uani 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
P P 0.1023 0.0942 '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
C1 P1 C2 107.81(10) . . ?
C1 P1 C8 109.32(9) . . ?
C2 P1 C8 102.76(8) . . ?
C1 P1 B1 121.64(9) . . ?
C2 P1 B1 107.69(11) . . ?
C8 P1 B1 106.04(10) . . ?
C1 P2 C14 109.70(10) . . ?
C1 P2 C20 108.93(9) . . ?
C14 P2 C20 102.33(9) . . ?
C1 P2 B2 118.43(9) . . ?
C14 P2 B2 106.45(9) . . ?
C20 P2 B2 109.77(10) . . ?
C26 P3 C27 104.15(8) . . ?
C26 P3 C33 113.16(9) . . ?
C27 P3 C33 103.26(8) . . ?
C26 P3 B3 114.76(9) . . ?
C27 P3 B3 109.68(10) . . ?
C33 P3 B3 110.91(10) . . ?
C26 P4 C45 104.77(8) . . ?
C26 P4 C39 113.62(9) . . ?
C45 P4 C39 102.25(8) . . ?
C26 P4 B4 114.95(10) . . ?
C45 P4 B4 111.06(9) . . ?
C39 P4 B4 109.36(9) . . ?
C52 O1 C53 114.8(2) . . ?
C52 O1 Li2 121.2(2) . . ?
C53 O1 Li2 119.26(19) . . ?
P2 C1 P1 130.72(11) . . ?
P2 C1 H1 114.6 . . ?
P1 C1 H1 114.6 . . ?
C3 C2 C7 118.3(2) . . ?
C3 C2 P1 120.74(15) . . ?
C7 C2 P1 120.78(15) . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.9(2) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C13 C8 C9 118.95(18) . . ?
C13 C8 P1 120.71(15) . . ?
C9 C8 P1 120.27(15) . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.5(2) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C19 118.57(19) . . ?
C15 C14 P2 120.61(15) . . ?
C19 C14 P2 120.72(16) . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C14 121.2(2) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C21 C20 C25 118.6(2) . . ?
C21 C20 P2 120.25(16) . . ?
C25 C20 P2 120.93(17) . . ?
C20 C21 C22 121.1(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
P4 C26 P3 120.91(10) . . ?
P4 C26 Li1 104.81(13) . . ?
P3 C26 Li1 99.57(13) . . ?
P4 C26 H26 110.2 . . ?
P3 C26 H26 110.2 . . ?
Li1 C26 H26 110.2 . . ?
C28 C27 C32 118.19(19) . . ?
C28 C27 P3 122.70(14) . . ?
C32 C27 P3 119.09(15) . . ?
C29 C28 C27 120.50(19) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.2(2) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 120.94(19) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C27 120.45(19) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C38 C33 C34 117.6(2) . . ?
C38 C33 P3 120.96(17) . . ?
C34 C33 P3 121.37(15) . . ?
C33 C34 C35 121.6(2) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 118.9(2) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 121.1(3) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C33 C38 C37 120.7(3) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C44 117.78(19) . . ?
C40 C39 P4 121.29(15) . . ?
C44 C39 P4 120.92(17) . . ?
C39 C40 C41 121.2(2) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.1(2) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C42 C43 C44 120.8(2) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C39 C44 C43 120.6(3) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C50 C45 C46 118.86(17) . . ?
C50 C45 P4 118.74(14) . . ?
C46 C45 P4 122.38(14) . . ?
C47 C46 C45 120.07(19) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.4(2) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 119.85(19) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 120.4(2) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C45 120.4(2) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O1 C52 C51 109.0(2) . . ?
O1 C52 H52A 109.9 . . ?
C51 C52 H52A 109.9 . . ?
O1 C52 H52B 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C54 C53 O1 113.4(2) . . ?
C54 C53 H53A 108.9 . . ?
O1 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
O1 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
P1 B1 Li1 127.25(14) . . ?
P1 B1 H1B 111.2 . . ?
Li1 B1 H1B 55.1 . . ?
P1 B1 H2B 105.6 . . ?
Li1 B1 H2B 59.8 . . ?
H1B B1 H2B 114.9 . . ?
P1 B1 H3B 102.5 . . ?
Li1 B1 H3B 130.2 . . ?
H1B B1 H3B 112.7 . . ?
H2B B1 H3B 109.0 . . ?
P2 B2 Li1 128.02(13) . . ?
P2 B2 Li2 156.19(13) . . ?
Li1 B2 Li2 74.96(12) . . ?
P2 B2 H4B 111.3 . . ?
Li1 B2 H4B 50.8 . . ?
Li2 B2 H4B 87.7 . . ?
P2 B2 H5B 106.0 . . ?
Li1 B2 H5B 59.9 . . ?
Li2 B2 H5B 79.0 . . ?
H4B B2 H5B 110.5 . . ?
P2 B2 H6B 107.8 . . ?
Li1 B2 H6B 124.1 . . ?
Li2 B2 H6B 49.9 . . ?
H4B B2 H6B 111.2 . . ?
H5B B2 H6B 109.9 . . ?
P3 B3 Li2 114.12(14) . . ?
P3 B3 H7B 108.1 . . ?
Li2 B3 H7B 137.5 . . ?
P3 B3 H8B 104.5 . . ?
Li2 B3 H8B 60.1 . . ?
H7B B3 H8B 105.5 . . ?
P3 B3 H9B 111.3 . . ?
Li2 B3 H9B 52.4 . . ?
H7B B3 H9B 115.1 . . ?
H8B B3 H9B 111.5 . . ?
P4 B4 Li2 115.19(14) . . ?
P4 B4 H10B 104.1 . . ?
Li2 B4 H10B 51.9 . . ?
P4 B4 H11B 109.3 . . ?
Li2 B4 H11B 134.8 . . ?
H10B B4 H11B 110.5 . . ?
P4 B4 H12B 109.3 . . ?
Li2 B4 H12B 59.3 . . ?
H10B B4 H12B 110.8 . . ?
H11B B4 H12B 112.4 . . ?
C26 Li1 B1 123.99(17) . . ?
C26 Li1 B2 141.53(17) . . ?
B1 Li1 B2 93.92(14) . . ?
C26 Li1 Li2 84.72(13) . . ?
B1 Li1 Li2 151.18(18) . . ?
B2 Li1 Li2 58.03(11) . . ?
C26 Li1 H1B 122.4 . . ?
B1 Li1 H1B 28.6 . . ?
B2 Li1 H1B 93.7 . . ?
Li2 Li1 H1B 136.2 . . ?
C26 Li1 H2B 116.4 . . ?
B1 Li1 H2B 30.9 . . ?
B2 Li1 H2B 92.3 . . ?
Li2 Li1 H2B 142.7 . . ?
H1B Li1 H2B 59.5 . . ?
C26 Li1 H4B 132.0 . . ?
B1 Li1 H4B 92.4 . . ?
B2 Li1 H4B 26.4 . . ?
Li2 Li1 H4B 65.7 . . ?
H1B Li1 H4B 104.7 . . ?
H2B Li1 H4B 77.9 . . ?
C26 Li1 H5B 139.3 . . ?
B1 Li1 H5B 92.2 . . ?
B2 Li1 H5B 26.7 . . ?
Li2 Li1 H5B 59.9 . . ?
H1B Li1 H5B 79.8 . . ?
H2B Li1 H5B 104.3 . . ?
H4B Li1 H5B 53.1 . . ?
O1 Li2 B4 108.56(19) . . ?
O1 Li2 B3 129.5(2) . . ?
B4 Li2 B3 100.44(16) . . ?
O1 Li2 B2 108.62(18) . . ?
B4 Li2 B2 101.67(15) . . ?
B3 Li2 B2 104.65(15) . . ?
O1 Li2 Li1 154.9(2) . . ?
B4 Li2 Li1 76.41(13) . . ?
B3 Li2 Li1 71.15(12) . . ?
B2 Li2 Li1 47.01(10) . . ?
O1 Li2 H6B 86.5 . . ?
B4 Li2 H6B 108.9 . . ?
B3 Li2 H6B 121.9 . . ?
B2 Li2 H6B 22.1 . . ?
Li1 Li2 H6B 68.9 . . ?
O1 Li2 H8B 135.6 . . ?
B4 Li2 H8B 112.4 . . ?
B3 Li2 H8B 26.2 . . ?
B2 Li2 H8B 79.3 . . ?
Li1 Li2 H8B 55.6 . . ?
H6B Li2 H8B 95.8 . . ?
O1 Li2 H9B 110.0 . . ?
B4 Li2 H9B 91.1 . . ?
B3 Li2 H9B 28.0 . . ?
B2 Li2 H9B 132.6 . . ?
Li1 Li2 H9B 94.2 . . ?
H6B Li2 H9B 148.9 . . ?
H8B Li2 H9B 53.8 . . ?
O1 Li2 H10B 112.3 . . ?
B4 Li2 H10B 27.6 . . ?
B3 Li2 H10B 112.5 . . ?
B2 Li2 H10B 74.6 . . ?
Li1 Li2 H10B 60.8 . . ?
H6B Li2 H10B 81.7 . . ?
H8B Li2 H10B 111.9 . . ?
H9B Li2 H10B 113.5 . . ?
O1 Li2 H12B 97.7 . . ?
B4 Li2 H12B 27.7 . . ?
B3 Li2 H12B 89.3 . . ?
B2 Li2 H12B 129.2 . . ?
Li1 Li2 H12B 96.5 . . ?
H6B Li2 H12B 135.0 . . ?
H8B Li2 H12B 110.7 . . ?
H9B Li2 H12B 70.6 . . ?
H10B Li2 H12B 55.1 . . ?
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
P1 C1 1.719(2) . ?
P1 C2 1.828(2) . ?
P1 C8 1.8328(19) . ?
P1 B1 1.928(2) . ?
P2 C1 1.7104(19) . ?
P2 C14 1.827(2) . ?
P2 C20 1.835(2) . ?
P2 B2 1.923(2) . ?
P3 C26 1.7675(18) . ?
P3 C27 1.818(2) . ?
P3 C33 1.8287(19) . ?
P3 B3 1.934(2) . ?
P4 C26 1.7568(19) . ?
P4 C45 1.8216(18) . ?
P4 C39 1.8256(19) . ?
P4 B4 1.932(2) . ?
O1 C52 1.409(3) . ?
O1 C53 1.468(3) . ?
O1 Li2 1.905(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.394(3) . ?
C2 C7 1.397(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.388(3) . ?
C8 C9 1.400(3) . ?
C9 C10 1.394(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.394(3) . ?
C14 C19 1.398(3) . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.389(3) . ?
C20 C25 1.397(3) . ?
C21 C22 1.394(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 Li1 2.295(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.395(3) . ?
C27 C32 1.405(3) . ?
C28 C29 1.390(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.359(3) . ?
C33 C34 1.368(3) . ?
C34 C35 1.389(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.355(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.349(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.373(3) . ?
C39 C44 1.383(3) . ?
C40 C41 1.389(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.363(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.364(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.397(3) . ?
C45 C46 1.399(3) . ?
C46 C47 1.397(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.376(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.387(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.482(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.467(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
B1 Li1 2.326(4) . ?
B1 H1B 1.1208 . ?
B1 H2B 1.1953 . ?
B1 H3B 1.0831 . ?
B2 Li1 2.434(4) . ?
B2 Li2 2.822(4) . ?
B2 H4B 1.1103 . ?
B2 H5B 1.0958 . ?
B2 H6B 1.1174 . ?
B3 Li2 2.485(5) . ?
B3 H7B 1.1205 . ?
B3 H8B 1.0983 . ?
B3 H9B 1.1816 . ?
B4 Li2 2.452(5) . ?
B4 H10B 1.1550 . ?
B4 H11B 1.0773 . ?
B4 H12B 1.1405 . ?
Li1 Li2 3.213(5) . ?
Li1 H1B 1.9198 . ?
Li1 H2B 2.0102 . ?
Li1 H4B 1.9329 . ?
Li1 H5B 2.1089 . ?
Li2 H6B 2.2691 . ?
Li2 H8B 2.1579 . ?
Li2 H9B 1.9978 . ?
Li2 H10B 1.9621 . ?
Li2 H12B 2.1108 . ?
