#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001048.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_7001048
loop_
_publ_author_name
'Langer, Jens'
'Wimmer, Katja'
'Görls, Helmar'
'Westerhausen, Matthias'
_publ_section_title
;
 Synthesis and crystal structures of bis(diphenylphosphanyl)methanides
 of lithium and calcium as well as of their borane adducts
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2951
_journal_page_last               2957
_journal_paper_doi               10.1039/b822530c
_journal_year                    2009
_chemical_formula_moiety         'C33 H47 B2 Li O2 P2'
_chemical_formula_sum            'C33 H47 B2 Li O2 P2'
_chemical_formula_weight         566.21
_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                97.819(4)
_cell_angle_beta                 104.841(3)
_cell_angle_gamma                106.881(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0747(8)
_cell_length_b                   11.1578(7)
_cell_length_c                   16.7869(13)
_cell_measurement_reflns_used    11602
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.96
_cell_volume                     1699.7(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11602
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1137P)²+1.5978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2287
_reflns_number_gt                5238
_reflns_number_total             7587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822530c.txt
_cod_data_source_block           FO3518
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'NONE' changed to 'none' 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_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001048
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 0.16735(9) 0.57407(7) 0.21409(5) 0.0235(2) Uani 1 1 d . . .
P2 P 0.13390(9) 0.84359(7) 0.21873(5) 0.0225(2) Uani 1 1 d . . .
B1 B 0.1934(5) 0.5764(4) 0.3321(3) 0.0329(9) Uani 1 1 d . . .
H1B1 H 0.097(4) 0.578(4) 0.349(2) 0.033(9) Uiso 1 1 d . . .
H2B1 H 0.299(4) 0.666(4) 0.370(3) 0.043(11) Uiso 1 1 d . . .
H3B1 H 0.205(5) 0.482(5) 0.339(3) 0.064(14) Uiso 1 1 d . . .
B2 B 0.1480(5) 0.8800(4) 0.3364(2) 0.0308(9) Uani 1 1 d . . .
H1B2 H 0.258(4) 0.882(4) 0.375(3) 0.044(11) Uiso 1 1 d . . .
H2B2 H 0.056(4) 0.801(4) 0.349(2) 0.039(10) Uiso 1 1 d . . .
H3B2 H 0.145(4) 0.981(4) 0.350(2) 0.039(10) Uiso 1 1 d . . .
Li1 Li 0.1921(7) 0.7494(6) 0.4411(4) 0.0338(13) Uani 1 1 d . . .
O1 O 0.3713(3) 0.7867(2) 0.53610(16) 0.0402(6) Uani 1 1 d . . .
O2 O 0.0446(3) 0.7161(3) 0.50160(18) 0.0490(7) Uani 1 1 d . A .
C1 C 0.1462(4) 0.7018(3) 0.1729(2) 0.0299(8) Uani 1 1 d . . .
H1 H 0.142(4) 0.694(4) 0.115(3) 0.046(12) Uiso 1 1 d . . .
C2 C 0.0148(4) 0.4287(3) 0.1520(2) 0.0267(7) Uani 1 1 d . . .
C3 C 0.0200(4) 0.3077(3) 0.1629(2) 0.0310(7) Uani 1 1 d . . .
H3A H 0.1031 0.3016 0.2022 0.037 Uiso 1 1 calc R . .
C4 C -0.0952(4) 0.1967(3) 0.1169(2) 0.0367(8) Uani 1 1 d . . .
H4A H -0.0909 0.1151 0.1248 0.044 Uiso 1 1 calc R . .
C5 C -0.2157(4) 0.2047(3) 0.0597(2) 0.0364(8) Uani 1 1 d . . .
H5A H -0.2946 0.1286 0.0284 0.044 Uiso 1 1 calc R . .
C6 C -0.2222(4) 0.3240(4) 0.0478(2) 0.0382(8) Uani 1 1 d . . .
H6A H -0.3051 0.3294 0.0080 0.046 Uiso 1 1 calc R . .
C7 C -0.1068(4) 0.4357(3) 0.0945(2) 0.0322(8) Uani 1 1 d . . .
H7A H -0.1118 0.5172 0.0867 0.039 Uiso 1 1 calc R . .
C8 C 0.3215(4) 0.5417(3) 0.1883(2) 0.0267(7) Uani 1 1 d . . .
C9 C 0.4584(4) 0.5899(4) 0.2480(3) 0.0466(10) Uani 1 1 d . . .
H9A H 0.4697 0.6326 0.3035 0.056 Uiso 1 1 calc R . .
C10 C 0.5805(5) 0.5768(5) 0.2278(4) 0.0626(13) Uani 1 1 d . . .
H10A H 0.6741 0.6107 0.2693 0.075 Uiso 1 1 calc R . .
C11 C 0.5641(5) 0.5144(4) 0.1476(3) 0.0548(12) Uani 1 1 d . . .
H11A H 0.6468 0.5055 0.1334 0.066 Uiso 1 1 calc R . .
C12 C 0.4298(5) 0.4656(4) 0.0885(3) 0.0477(11) Uani 1 1 d . . .
H12A H 0.4195 0.4225 0.0332 0.057 Uiso 1 1 calc R . .
C13 C 0.3070(4) 0.4777(3) 0.1077(2) 0.0343(8) Uani 1 1 d . . .
H13A H 0.2138 0.4423 0.0659 0.041 Uiso 1 1 calc R . .
C14 C 0.2717(4) 0.9774(3) 0.2007(2) 0.0254(7) Uani 1 1 d . . .
C15 C 0.3845(4) 0.9582(3) 0.1748(2) 0.0302(7) Uani 1 1 d . . .
H15A H 0.3891 0.8739 0.1639 0.036 Uiso 1 1 calc R . .
C16 C 0.4914(4) 1.0601(3) 0.1644(2) 0.0355(8) Uani 1 1 d . . .
H16A H 0.5680 1.0452 0.1460 0.043 Uiso 1 1 calc R . .
C17 C 0.4864(4) 1.1832(4) 0.1808(2) 0.0373(8) Uani 1 1 d . . .
H17A H 0.5593 1.2531 0.1735 0.045 Uiso 1 1 calc R . .
C18 C 0.3748(4) 1.2042(3) 0.2079(2) 0.0340(8) Uani 1 1 d . . .
H18A H 0.3720 1.2890 0.2200 0.041 Uiso 1 1 calc R . .
C19 C 0.2672(4) 1.1023(3) 0.2174(2) 0.0280(7) Uani 1 1 d . . .
H19A H 0.1901 1.1172 0.2353 0.034 Uiso 1 1 calc R . .
C20 C -0.0361(4) 0.8573(3) 0.1550(2) 0.0265(7) Uani 1 1 d . . .
C21 C -0.0572(4) 0.8637(3) 0.0706(2) 0.0337(8) Uani 1 1 d . . .
H21A H 0.0203 0.8688 0.0473 0.040 Uiso 1 1 calc R . .
C22 C -0.1904(5) 0.8627(4) 0.0203(3) 0.0438(10) Uani 1 1 d . . .
H22A H -0.2030 0.8685 -0.0369 0.053 Uiso 1 1 calc R . .
C23 C -0.3039(4) 0.8534(3) 0.0525(3) 0.0438(10) Uani 1 1 d . . .
H23A H -0.3957 0.8508 0.0175 0.053 Uiso 1 1 calc R . .
C24 C -0.2843(4) 0.8479(4) 0.1355(3) 0.0467(10) Uani 1 1 d . . .
H24A H -0.3627 0.8423 0.1581 0.056 Uiso 1 1 calc R . .
C25 C -0.1513(4) 0.8505(4) 0.1871(3) 0.0374(8) Uani 1 1 d . . .
H25A H -0.1391 0.8475 0.2448 0.045 Uiso 1 1 calc R . .
C26 C 0.5653(6) 0.6933(6) 0.5462(4) 0.0742(15) Uani 1 1 d . . .
H26A H 0.5952 0.6217 0.5626 0.111 Uiso 1 1 calc R . .
H26B H 0.6366 0.7748 0.5826 0.111 Uiso 1 1 calc R . .
H26C H 0.5604 0.6927 0.4871 0.111 Uiso 1 1 calc R . .
C27 C 0.4194(5) 0.6792(4) 0.5559(3) 0.0491(10) Uani 1 1 d . . .
H27A H 0.3473 0.5979 0.5179 0.059 Uiso 1 1 calc R . .
H27B H 0.4232 0.6740 0.6148 0.059 Uiso 1 1 calc R . .
C28 C 0.4406(5) 0.8991(4) 0.6034(3) 0.0461(10) Uani 1 1 d . . .
H28A H 0.5472 0.9296 0.6130 0.055 Uiso 1 1 calc R . .
H28B H 0.4233 0.8786 0.6562 0.055 Uiso 1 1 calc R . .
C29 C 0.3803(6) 1.0017(4) 0.5812(3) 0.0572(12) Uani 1 1 d . . .
H29A H 0.4301 1.0798 0.6265 0.086 Uiso 1 1 calc R . .
H29B H 0.2755 0.9725 0.5742 0.086 Uiso 1 1 calc R . .
H29C H 0.3956 1.0203 0.5282 0.086 Uiso 1 1 calc R . .
C30 C -0.1368(8) 0.8098(6) 0.4560(5) 0.098(2) Uani 1 1 d . . .
H30A H -0.2375 0.7919 0.4209 0.147 Uiso 1 1 calc R . .
H30B H -0.0694 0.8669 0.4333 0.147 Uiso 1 1 calc R . .
H30C H -0.1237 0.8515 0.5141 0.147 Uiso 1 1 calc R . .
C31 C -0.1072(6) 0.6913(6) 0.4556(4) 0.0794(17) Uani 1 1 d . . .
H31A H -0.1294 0.6451 0.3965 0.095 Uiso 1 1 calc R . .
H31B H -0.1708 0.6358 0.4820 0.095 Uiso 1 1 calc R . .
C32 C 0.0668(7) 0.6794(7) 0.5801(4) 0.086(2) Uani 1 1 d . . .
H32A H 0.1652 0.6725 0.5995 0.103 Uiso 0.66(2) 1 calc PR A 1
H32B H -0.0068 0.5951 0.5744 0.103 Uiso 0.66(2) 1 calc PR A 1
H32C H -0.0222 0.6049 0.5706 0.103 Uiso 0.34(2) 1 d PR A 2
H32D H 0.1460 0.6430 0.5826 0.103 Uiso 0.34(2) 1 d PR A 2
C33 C 0.0512(11) 0.7897(11) 0.6469(6) 0.079(4) Uiso 0.66(2) 1 d P A 1
H33A H 0.0660 0.7677 0.7023 0.119 Uiso 0.66(2) 1 calc PR A 1
H33B H -0.0466 0.7955 0.6270 0.119 Uiso 0.66(2) 1 calc PR A 1
H33C H 0.1246 0.8727 0.6519 0.119 Uiso 0.66(2) 1 calc PR A 1
C33A C 0.102(3) 0.728(2) 0.6562(14) 0.096(9) Uiso 0.34(2) 1 d P A 2
H33D H 0.1596 0.6839 0.6889 0.144 Uiso 0.34(2) 1 calc PR A 2
H33E H 0.0133 0.7192 0.6727 0.144 Uiso 0.34(2) 1 calc PR A 2
H33F H 0.1594 0.8193 0.6674 0.144 Uiso 0.34(2) 1 calc PR A 2
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'
Li Li -0.0003 0.0001 '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'
P P 0.1023 0.0942 '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
C1 P1 C2 108.79(16) . . ?
C1 P1 C8 106.89(16) . . ?
C2 P1 C8 101.72(14) . . ?
C1 P1 B1 121.57(16) . . ?
C2 P1 B1 107.89(17) . . ?
C8 P1 B1 108.21(17) . . ?
C1 P2 C20 107.41(16) . . ?
C1 P2 C14 108.45(16) . . ?
C20 P2 C14 101.55(14) . . ?
C1 P2 B2 120.29(16) . . ?
C20 P2 B2 109.47(17) . . ?
C14 P2 B2 108.07(16) . . ?
P1 B1 Li1 127.1(2) . . ?
P1 B1 H1B1 112(2) . . ?
Li1 B1 H1B1 56(2) . . ?
P1 B1 H2B1 106.0(19) . . ?
Li1 B1 H2B1 57.5(19) . . ?
H1B1 B1 H2B1 114(3) . . ?
P1 B1 H3B1 104(2) . . ?
Li1 B1 H3B1 128(2) . . ?
H1B1 B1 H3B1 106(3) . . ?
H2B1 B1 H3B1 114(3) . . ?
P2 B2 Li1 128.6(2) . . ?
P2 B2 H1B2 109(2) . . ?
Li1 B2 H1B2 54(2) . . ?
P2 B2 H2B2 110.1(19) . . ?
Li1 B2 H2B2 55.6(19) . . ?
H1B2 B2 H2B2 110(3) . . ?
P2 B2 H3B2 105(2) . . ?
Li1 B2 H3B2 126(2) . . ?
H1B2 B2 H3B2 108(3) . . ?
H2B2 B2 H3B2 116(3) . . ?
O1 Li1 O2 100.1(3) . . ?
O1 Li1 B2 127.1(3) . . ?
O2 Li1 B2 113.2(3) . . ?
O1 Li1 B1 105.7(3) . . ?
O2 Li1 B1 120.8(3) . . ?
B2 Li1 B1 91.5(2) . . ?
O1 Li1 H1B1 123.5(10) . . ?
O2 Li1 H1B1 97.3(11) . . ?
B2 Li1 H1B1 92.6(10) . . ?
B1 Li1 H1B1 25.6(10) . . ?
O1 Li1 H2B1 84.5(11) . . ?
O2 Li1 H2B1 145.4(12) . . ?
B2 Li1 H2B1 89.5(11) . . ?
B1 Li1 H2B1 28.4(11) . . ?
H1B1 Li1 H2B1 54.0(15) . . ?
O1 Li1 H1B2 101.9(12) . . ?
O2 Li1 H1B2 134.3(12) . . ?
B2 Li1 H1B2 26.8(11) . . ?
B1 Li1 H1B2 90.7(12) . . ?
H1B1 Li1 H1B2 103.0(16) . . ?
H2B1 Li1 H1B2 76.5(16) . . ?
O1 Li1 H2B2 152.9(12) . . ?
O2 Li1 H2B2 90.3(11) . . ?
B2 Li1 H2B2 28.2(11) . . ?
B1 Li1 H2B2 89.7(11) . . ?
H1B1 Li1 H2B2 79.2(15) . . ?
H2B1 Li1 H2B2 101.0(15) . . ?
H1B2 Li1 H2B2 54.9(16) . . ?
C28 O1 C27 112.4(3) . . ?
C28 O1 Li1 127.1(3) . . ?
C27 O1 Li1 118.2(3) . . ?
C32 O2 C31 114.3(4) . . ?
C32 O2 Li1 124.0(4) . . ?
C31 O2 Li1 119.4(3) . . ?
P1 C1 P2 130.8(2) . . ?
P1 C1 H1 115(2) . . ?
P2 C1 H1 114(2) . . ?
C7 C2 C3 118.9(3) . . ?
C7 C2 P1 121.2(2) . . ?
C3 C2 P1 119.9(3) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C2 C7 C6 120.5(3) . . ?
C2 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C9 C8 C13 118.6(3) . . ?
C9 C8 P1 119.6(3) . . ?
C13 C8 P1 121.6(3) . . ?
C8 C9 C10 120.9(4) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C11 C10 C9 119.6(5) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 121.0(4) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C8 C13 C12 119.8(4) . . ?
C8 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C15 C14 C19 118.9(3) . . ?
C15 C14 P2 121.0(2) . . ?
C19 C14 P2 120.0(3) . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C18 C19 C14 120.2(3) . . ?
C18 C19 H19A 119.9 . . ?
C14 C19 H19A 119.9 . . ?
C25 C20 C21 118.3(3) . . ?
C25 C20 P2 121.0(3) . . ?
C21 C20 P2 120.5(3) . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 119.5(4) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C24 C25 C20 120.4(4) . . ?
C24 C25 H25A 119.8 . . ?
C20 C25 H25A 119.8 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 C26 112.2(4) . . ?
O1 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
O1 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
O1 C28 C29 109.5(3) . . ?
O1 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
O1 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C30 C31 O2 110.5(5) . . ?
C30 C31 H31A 109.5 . . ?
O2 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
O2 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C33A C32 O2 139.6(15) . . ?
C33A C32 C33 36.8(13) . . ?
O2 C32 C33 107.0(6) . . ?
C33A C32 H32A 80.1 . . ?
O2 C32 H32A 110.3 . . ?
C33 C32 H32A 110.3 . . ?
C33A C32 H32B 102.1 . . ?
O2 C32 H32B 110.3 . . ?
C33 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
C33A C32 H32C 103.2 . . ?
O2 C32 H32C 103.6 . . ?
C33 C32 H32C 103.5 . . ?
H32A C32 H32C 121.1 . . ?
H32B C32 H32C 12.6 . . ?
C33A C32 H32D 97.9 . . ?
O2 C32 H32D 103.5 . . ?
C33 C32 H32D 131.1 . . ?
H32A C32 H32D 21.5 . . ?
H32B C32 H32D 93.2 . . ?
H32C C32 H32D 105.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33A H33D 109.5 . . ?
C32 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
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 1.710(3) . ?
P1 C2 1.830(3) . ?
P1 C8 1.833(3) . ?
P1 B1 1.926(4) . ?
P2 C1 1.716(3) . ?
P2 C20 1.832(3) . ?
P2 C14 1.839(3) . ?
P2 B2 1.922(4) . ?
B1 Li1 2.478(7) . ?
B1 H1B1 1.08(4) . ?
B1 H2B1 1.18(4) . ?
B1 H3B1 1.11(5) . ?
B2 Li1 2.467(7) . ?
B2 H1B2 1.12(4) . ?
B2 H2B2 1.17(4) . ?
B2 H3B2 1.13(4) . ?
Li1 O1 1.971(7) . ?
Li1 O2 1.983(7) . ?
Li1 H1B1 2.08(4) . ?
Li1 H2B1 2.10(4) . ?
Li1 H1B2 2.02(4) . ?
Li1 H2B2 2.05(4) . ?
O1 C28 1.428(5) . ?
O1 C27 1.465(5) . ?
O2 C32 1.414(6) . ?
O2 C31 1.450(6) . ?
C1 H1 0.96(4) . ?
C2 C7 1.382(5) . ?
C2 C3 1.400(4) . ?
C3 C4 1.387(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.390(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.395(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.382(5) . ?
C8 C13 1.392(5) . ?
C9 C10 1.397(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.375(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.360(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.393(5) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.376(5) . ?
C14 C19 1.401(4) . ?
C15 C16 1.387(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.382(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.384(5) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C25 1.387(5) . ?
C20 C21 1.394(5) . ?
C21 C22 1.386(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.369(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.369(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.387(5) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.485(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.491(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.438(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33A 1.23(2) . ?
C32 C33 1.621(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
