#------------------------------------------------------------------------------
#$Date: 2020-06-20 03:58:54 +0300 (Sat, 20 Jun 2020) $
#$Revision: 253281 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558366.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_1558366
loop_
_publ_author_name
'Watanabe, Kohei'
'Ueno, Atsushi'
'Tao, Xin'
'Skoch, Karel'
'Jie, Xiaoming'
'Vagin, Sergei'
'Rieger, Bernhard'
'Daniliuc, Constantin Gabriel'
'Letzel, Mathias C.'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Reactions of an Anionic Chelate Phosphane/borata-alkene Ligand with
 [Rh(nbd)Cl]2, [Rh(CO)2Cl]2 and [Ir(cod)Cl]2.
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02223C
_journal_year                    2020
_chemical_formula_sum            'C48 H52 B F10 Li N P'
_chemical_formula_weight         881.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'APEX3 v2016.1-0'
_audit_update_record
;
2019-10-19 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.6760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4065(2)
_cell_length_b                   20.2711(4)
_cell_length_c                   18.1486(4)
_cell_measurement_reflns_used    10852
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     4541.88(15)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection
;

Collect (Nonius B.V., 1998)
;
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'rotating anode Nonius FR591'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45257
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.12
_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         7964
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0575P)²+2.9206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                6527
_reflns_number_total             7964
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02223c2.cif
_cod_data_source_block           erk8412
_cod_database_code               1558366
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.66274(4) 0.18216(3) 0.90657(3) 0.03279(15) Uani d . . . 1.0 . .
C C1 0.63672(17) 0.24203(11) 0.82958(12) 0.0366(5) Uani d . . . 1.0 . .
H H1A 0.5637 0.2612 0.8315 0.044 Uiso calc U . R 1.0 . .
H H1B 0.6899 0.2784 0.837 0.044 Uiso calc U . R 1.0 . .
C C2 0.64354(16) 0.21248(10) 0.75365(11) 0.0349(5) Uani d . . . 1.0 . .
H H2 0.7126 0.1972 0.7428 0.042 Uiso calc U . R 1.0 . .
C C11 0.61099(16) 0.22723(11) 0.98407(12) 0.0357(5) Uani d . . . 1.0 . .
C C12 0.66404(18) 0.28103(12) 1.02073(12) 0.0421(5) Uani d . . . 1.0 . .
C C13 0.6145(2) 0.31400(13) 1.07552(14) 0.0516(6) Uani d . . . 1.0 . .
H H13 0.6511 0.3502 1.1 0.062 Uiso calc U . R 1.0 . .
C C14 0.5138(2) 0.29609(14) 1.09575(14) 0.0537(6) Uani d . . . 1.0 . .
C C15 0.46331(19) 0.24296(14) 1.06009(13) 0.0498(6) Uani d . . . 1.0 . .
H H15 0.3946 0.2295 1.0737 0.06 Uiso calc U . R 1.0 . .
C C16 0.50884(17) 0.20823(12) 1.00498(12) 0.0406(5) Uani d . . . 1.0 . .
C C17 0.7720(2) 0.30708(14) 1.00212(16) 0.0566(7) Uani d . . . 1.0 . .
H H17A 0.8274 0.273 1.0123 0.085 Uiso calc U . R 1.0 . .
H H17B 0.7916 0.3461 1.0324 0.085 Uiso calc U . R 1.0 . .
H H17C 0.767 0.3191 0.9496 0.085 Uiso calc U . R 1.0 . .
C C18 0.4615(3) 0.33482(19) 1.15430(18) 0.0812(10) Uani d . . . 1.0 . .
H H18A 0.4727 0.3821 1.1468 0.122 Uiso calc U . R 1.0 . .
H H18B 0.4944 0.322 1.2035 0.122 Uiso calc U . R 1.0 . .
H H18C 0.3837 0.3253 1.1503 0.122 Uiso calc U . R 1.0 . .
C C19 0.44423(19) 0.15211(14) 0.96839(15) 0.0544(6) Uani d . . . 1.0 . .
H H19A 0.3813 0.1432 0.9955 0.082 Uiso calc U . R 1.0 . .
H H19B 0.4898 0.1126 0.9687 0.082 Uiso calc U . R 1.0 . .
H H19C 0.4196 0.1641 0.9172 0.082 Uiso calc U . R 1.0 . .
C C21 0.80728(16) 0.16453(10) 0.93411(11) 0.0339(5) Uani d . . . 1.0 . .
C C22 0.82395(17) 0.11358(11) 0.98748(12) 0.0375(5) Uani d . . . 1.0 . .
C C23 0.92803(19) 0.09074(12) 1.00882(13) 0.0440(5) Uani d . . . 1.0 . .
H H23 0.9379 0.0576 1.0459 0.053 Uiso calc U . R 1.0 . .
C C24 1.01759(18) 0.11479(12) 0.97781(14) 0.0465(6) Uani d . . . 1.0 . .
C C25 1.00067(17) 0.16422(12) 0.92574(13) 0.0435(5) Uani d . . . 1.0 . .
H H25 1.0614 0.1813 0.904 0.052 Uiso calc U . R 1.0 . .
C C26 0.89881(16) 0.19023(11) 0.90351(12) 0.0370(5) Uani d . . . 1.0 . .
C C27 0.73128(19) 0.08256(12) 1.02288(13) 0.0463(6) Uani d . . . 1.0 . .
H H27A 0.7593 0.048 1.0573 0.069 Uiso calc U . R 1.0 . .
H H27B 0.6798 0.0632 0.9844 0.069 Uiso calc U . R 1.0 . .
H H27C 0.6946 0.1163 1.0499 0.069 Uiso calc U . R 1.0 . .
C C28 1.1309(2) 0.08914(15) 1.00103(19) 0.0669(8) Uani d . . . 1.0 . .
H H28A 1.169 0.0818 0.957 0.1 Uiso calc U . R 1.0 . .
H H28B 1.1261 0.0475 1.0279 0.1 Uiso calc U . R 1.0 . .
H H28C 1.1706 0.1216 1.0333 0.1 Uiso calc U . R 1.0 . .
C C29 0.89586(18) 0.24610(12) 0.84885(13) 0.0455(6) Uani d . . . 1.0 . .
H H29A 0.9695 0.2555 0.8366 0.068 Uiso calc U . R 1.0 . .
H H29B 0.8658 0.2855 0.8706 0.068 Uiso calc U . R 1.0 . .
H H29C 0.8503 0.2338 0.8037 0.068 Uiso calc U . R 1.0 . .
B B1 0.55550(19) 0.20516(12) 0.69618(13) 0.0347(5) Uani d . . . 1.0 . .
C C31 0.43283(17) 0.21980(12) 0.71268(12) 0.0393(5) Uani d . . . 1.0 . .
F F32 0.42426(11) 0.12161(7) 0.78196(8) 0.0541(4) Uani d . . . 1.0 . .
C C32 0.37616(18) 0.17932(12) 0.75539(13) 0.0425(5) Uani d . . . 1.0 . .
F F33 0.22390(12) 0.14904(9) 0.81723(10) 0.0748(5) Uani d . . . 1.0 . .
C C33 0.27373(19) 0.19147(14) 0.77461(14) 0.0507(6) Uani d . . . 1.0 . .
F F34 0.12284(12) 0.26254(10) 0.76740(10) 0.0800(6) Uani d . . . 1.0 . .
C C34 0.22278(19) 0.24843(16) 0.74979(15) 0.0576(7) Uani d . . . 1.0 . .
F F35 0.22339(15) 0.34613(10) 0.68214(11) 0.0909(6) Uani d . . . 1.0 . .
C C35 0.2738(2) 0.29079(15) 0.70656(15) 0.0587(7) Uani d . . . 1.0 . .
F F36 0.42467(14) 0.31977(9) 0.64653(10) 0.0740(5) Uani d . . . 1.0 . .
C C36 0.3764(2) 0.27598(13) 0.68854(13) 0.0504(6) Uani d . . . 1.0 . .
C C41 0.57302(16) 0.18407(11) 0.61314(12) 0.0356(5) Uani d . . . 1.0 . .
F F42 0.44857(12) 0.09611(7) 0.61274(8) 0.0547(4) Uani d . . . 1.0 . .
C C42 0.51783(18) 0.13278(11) 0.57641(13) 0.0414(5) Uani d . . . 1.0 . .
F F43 0.46960(15) 0.06623(8) 0.47099(9) 0.0704(5) Uani d . . . 1.0 . .
C C43 0.5283(2) 0.11577(12) 0.50373(13) 0.0473(6) Uani d . . . 1.0 . .
F F44 0.60973(14) 0.13579(9) 0.39407(8) 0.0685(5) Uani d . . . 1.0 . .
C C44 0.5984(2) 0.15088(13) 0.46505(13) 0.0488(6) Uani d . . . 1.0 . .
F F45 0.72328(12) 0.23762(8) 0.45999(8) 0.0620(4) Uani d . . . 1.0 . .
C C45 0.65553(18) 0.20232(13) 0.49855(13) 0.0449(6) Uani d . . . 1.0 . .
F F46 0.69898(11) 0.27013(7) 0.59982(8) 0.0529(4) Uani d . . . 1.0 . .
C C46 0.64235(17) 0.21785(11) 0.57084(12) 0.0398(5) Uani d . . . 1.0 . .
Li Li1 0.5906(3) 0.10664(18) 0.7918(2) 0.0456(9) Uani d . . D 1.0 . .
N N1 0.65584(19) 0.01359(11) 0.80317(14) 0.0381(7) Uani d U P D 0.803(4) A 1
H H1 0.686(3) 0.0152(16) 0.852(2) 0.051(9) Uiso d . P . 0.803(4) A 1
C C51 0.5731(4) -0.0404(2) 0.8048(3) 0.0431(10) Uani d U P D 0.803(4) A 1
C C52 0.6260(4) -0.10829(16) 0.8135(2) 0.0552(9) Uani d U P D 0.803(4) A 1
H H52A 0.6604 -0.1129 0.8649 0.066 Uiso calc U P R 0.803(4) A 1
H H52B 0.5691 -0.1425 0.8056 0.066 Uiso calc U P R 0.803(4) A 1
C C53 0.7109(5) -0.1203(3) 0.7601(3) 0.0645(15) Uani d U P D 0.803(4) A 1
H H53A 0.7448 -0.164 0.77 0.077 Uiso calc U P R 0.803(4) A 1
H H53B 0.6762 -0.1201 0.7086 0.077 Uiso calc U P R 0.803(4) A 1
C C54 0.7953(3) -0.06780(15) 0.7693(2) 0.0547(9) Uani d U P D 0.803(4) A 1
H H54A 0.8489 -0.0755 0.7333 0.066 Uiso calc U P R 0.803(4) A 1
H H54B 0.8339 -0.0712 0.8196 0.066 Uiso calc U P R 0.803(4) A 1
C C55 0.7499(3) 0.00196(18) 0.7584(2) 0.0409(9) Uani d U P D 0.803(4) A 1
C C56 0.4924(3) -0.03763(16) 0.7347(2) 0.0555(9) Uani d U P D 0.803(4) A 1
H H56A 0.4662 0.0077 0.7268 0.083 Uiso calc U P R 0.803(4) A 1
H H56B 0.4311 -0.0669 0.7407 0.083 Uiso calc U P R 0.803(4) A 1
H H56C 0.5287 -0.0519 0.6918 0.083 Uiso calc U P R 0.803(4) A 1
C C57 0.5092(3) -0.0250(2) 0.8709(2) 0.0539(10) Uani d U P D 0.803(4) A 1
H H57A 0.5587 -0.0243 0.9165 0.081 Uiso calc U P R 0.803(4) A 1
H H57B 0.454 -0.0591 0.8749 0.081 Uiso calc U P R 0.803(4) A 1
H H57C 0.474 0.0181 0.8636 0.081 Uiso calc U P R 0.803(4) A 1
C C58 0.7184(5) 0.0168(3) 0.6769(3) 0.0563(14) Uani d U P D 0.803(4) A 1
H H58A 0.6682 -0.0172 0.6558 0.084 Uiso calc U P R 0.803(4) A 1
H H58B 0.7834 0.017 0.6503 0.084 Uiso calc U P R 0.803(4) A 1
H H58C 0.6832 0.0601 0.672 0.084 Uiso calc U P R 0.803(4) A 1
C C59 0.8371(3) 0.0516(2) 0.7872(2) 0.0516(9) Uani d U P D 0.803(4) A 1
H H59A 0.8093 0.0966 0.7791 0.077 Uiso calc U P R 0.803(4) A 1
H H59B 0.9015 0.0457 0.7606 0.077 Uiso calc U P R 0.803(4) A 1
H H59C 0.8565 0.0444 0.8402 0.077 Uiso calc U P R 0.803(4) A 1
N N1A 0.6029(7) 0.0084(4) 0.7498(5) 0.043(3) Uani d U P D 0.197(4) A 2
H H1D 0.5611 0.0097 0.6998 0.051 Uiso calc U P R 0.197(4) A 2
C C51A 0.5421(11) -0.0396(7) 0.7930(9) 0.041(5) Uani d U P D 0.197(4) A 2
C C52A 0.5765(12) -0.1112(6) 0.7817(10) 0.057(4) Uani d U P D 0.197(4) A 2
H H52C 0.5498 -0.1386 0.8212 0.069 Uiso calc U P R 0.197(4) A 2
H H52D 0.5406 -0.127 0.7338 0.069 Uiso calc U P R 0.197(4) A 2
C C53A 0.6956(14) -0.1218(10) 0.7822(11) 0.045(5) Uani d U P D 0.197(4) A 2
H H53C 0.7097 -0.1685 0.7706 0.054 Uiso calc U P R 0.197(4) A 2
H H53D 0.7315 -0.1122 0.8322 0.054 Uiso calc U P R 0.197(4) A 2
C C54A 0.7426(13) -0.0777(6) 0.7259(9) 0.064(4) Uani d U P D 0.197(4) A 2
H H54C 0.714 -0.0921 0.6756 0.077 Uiso calc U P R 0.197(4) A 2
H H54D 0.8222 -0.0837 0.7304 0.077 Uiso calc U P R 0.197(4) A 2
C C55A 0.7181(11) -0.0047(7) 0.7341(9) 0.046(5) Uani d U P D 0.197(4) A 2
C C56A 0.4215(12) -0.0334(8) 0.7709(11) 0.081(5) Uani d U P D 0.197(4) A 2
H H56D 0.3964 0.01 0.786 0.121 Uiso calc U P R 0.197(4) A 2
H H56E 0.383 -0.068 0.7954 0.121 Uiso calc U P R 0.197(4) A 2
H H56F 0.4071 -0.038 0.7171 0.121 Uiso calc U P R 0.197(4) A 2
C C57A 0.5673(19) -0.0242(10) 0.8765(9) 0.083(6) Uani d U P D 0.197(4) A 2
H H57D 0.6459 -0.024 0.8893 0.124 Uiso calc U P R 0.197(4) A 2
H H57E 0.5343 -0.058 0.9056 0.124 Uiso calc U P R 0.197(4) A 2
H H57F 0.5376 0.0191 0.8873 0.124 Uiso calc U P R 0.197(4) A 2
C C58A 0.736(2) 0.0327(13) 0.6637(12) 0.062(7) Uani d U P D 0.197(4) A 2
H H58D 0.6936 0.0123 0.6214 0.093 Uiso calc U P R 0.197(4) A 2
H H58E 0.8133 0.0312 0.6559 0.093 Uiso calc U P R 0.197(4) A 2
H H58F 0.7137 0.0787 0.6684 0.093 Uiso calc U P R 0.197(4) A 2
C C59A 0.7946(15) 0.0238(8) 0.7967(10) 0.066(5) Uani d U P D 0.197(4) A 2
H H59D 0.7981 0.0718 0.7913 0.098 Uiso calc U P R 0.197(4) A 2
H H59E 0.8671 0.005 0.7949 0.098 Uiso calc U P R 0.197(4) A 2
H H59F 0.7679 0.013 0.8443 0.098 Uiso calc U P R 0.197(4) A 2
C C61 0.1390(6) -0.0340(4) 0.6868(4) 0.093(2) Uani d U P D 0.657(9) B 1
C C62 0.1963(9) -0.0026(5) 0.6378(6) 0.100(3) Uani d U P D 0.657(9) B 1
H H62 0.241 0.0336 0.6541 0.12 Uiso calc U P R 0.657(9) B 1
C C63 0.1915(10) -0.0213(6) 0.5664(7) 0.148(4) Uani d U P D 0.657(9) B 1
H H63 0.2339 0.0012 0.5335 0.177 Uiso calc U P R 0.657(9) B 1
C C64 0.1253(8) -0.0731(5) 0.5403(6) 0.139(3) Uani d U P D 0.657(9) B 1
H H64 0.1175 -0.0849 0.4894 0.166 Uiso calc U P R 0.657(9) B 1
C C65 0.0704(8) -0.1074(5) 0.5926(5) 0.121(3) Uani d U P D 0.657(9) B 1
H H65 0.0288 -0.1449 0.5761 0.145 Uiso calc U P R 0.657(9) B 1
C C66 0.0728(11) -0.0901(7) 0.6667(6) 0.112(3) Uani d U P D 0.657(9) B 1
H H66 0.0339 -0.1135 0.701 0.134 Uiso calc U P R 0.657(9) B 1
C C67 0.1410(8) -0.0149(5) 0.7667(5) 0.138(3) Uani d U P D 0.657(9) B 1
H H67A 0.2161 -0.0139 0.7893 0.207 Uiso calc U P R 0.657(9) B 1
H H67B 0.0998 -0.0472 0.7927 0.207 Uiso calc U P R 0.657(9) B 1
H H67C 0.1085 0.0289 0.7705 0.207 Uiso calc U P R 0.657(9) B 1
C C61A 0.1527(16) -0.0278(11) 0.5835(10) 0.117(6) Uani d U P D 0.343(9) B 2
C C62A 0.191(3) 0.0058(14) 0.6462(11) 0.134(8) Uani d U P D 0.343(9) B 2
H H62A 0.2391 0.0413 0.64 0.161 Uiso calc U P R 0.343(9) B 2
C C63A 0.1667(13) -0.0061(8) 0.7160(11) 0.114(5) Uani d U P D 0.343(9) B 2
H H63A 0.1983 0.0173 0.7581 0.137 Uiso calc U P R 0.343(9) B 2
C C64A 0.0915(11) -0.0559(7) 0.7199(9) 0.104(5) Uani d U P D 0.343(9) B 2
H H64A 0.0651 -0.0666 0.7658 0.124 Uiso calc U P R 0.343(9) B 2
C C65A 0.055(3) -0.0896(16) 0.6566(12) 0.129(8) Uani d U P D 0.343(9) B 2
H H65A 0.0132 -0.1278 0.6637 0.155 Uiso calc U P R 0.343(9) B 2
C C66A 0.072(2) -0.0758(11) 0.5844(13) 0.156(7) Uani d U P D 0.343(9) B 2
H H66A 0.0339 -0.0957 0.5419 0.187 Uiso calc U P R 0.343(9) B 2
C C67A 0.194(2) -0.0109(13) 0.5100(11) 0.198(10) Uani d U P D 0.343(9) B 2
H H67D 0.1484 0.0235 0.4852 0.297 Uiso calc U P R 0.343(9) B 2
H H67E 0.1918 -0.0504 0.4787 0.297 Uiso calc U P R 0.343(9) B 2
H H67F 0.2688 0.005 0.5185 0.297 Uiso calc U P R 0.343(9) B 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 P1 C21 . . 106.92(9) ?
C11 P1 C1 . . 101.69(10) ?
C21 P1 C1 . . 114.97(10) ?
C11 P1 Li1 . . 139.84(11) ?
C21 P1 Li1 . . 110.00(11) ?
C1 P1 Li1 . . 76.55(11) ?
C2 C1 P1 . . 113.94(15) ?
C2 C1 H1A . . 108.8 ?
P1 C1 H1A . . 108.8 ?
C2 C1 H1B . . 108.8 ?
P1 C1 H1B . . 108.8 ?
H1A C1 H1B . . 107.7 ?
B1 C2 C1 . . 126.39(19) ?
B1 C2 Li1 . . 84.60(17) ?
C1 C2 Li1 . . 92.88(16) ?
B1 C2 H2 . . 116.8 ?
C1 C2 H2 . . 116.8 ?
Li1 C2 H2 . . 92.8 ?
C12 C11 C16 . . 118.4(2) ?
C12 C11 P1 . . 124.24(16) ?
C16 C11 P1 . . 117.33(17) ?
C13 C12 C11 . . 119.4(2) ?
C13 C12 C17 . . 117.2(2) ?
C11 C12 C17 . . 123.4(2) ?
C14 C13 C12 . . 122.5(2) ?
C14 C13 H13 . . 118.7 ?
C12 C13 H13 . . 118.7 ?
C15 C14 C13 . . 117.5(2) ?
C15 C14 C18 . . 121.9(3) ?
C13 C14 C18 . . 120.6(3) ?
C14 C15 C16 . . 122.5(2) ?
C14 C15 H15 . . 118.7 ?
C16 C15 H15 . . 118.7 ?
C15 C16 C11 . . 119.7(2) ?
C15 C16 C19 . . 117.6(2) ?
C11 C16 C19 . . 122.7(2) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C14 C18 H18A . . 109.5 ?
C14 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C14 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C26 C21 C22 . . 117.96(19) ?
C26 C21 P1 . . 128.23(17) ?
C22 C21 P1 . . 113.45(15) ?
C23 C22 C21 . . 120.1(2) ?
C23 C22 C27 . . 117.9(2) ?
C21 C22 C27 . . 121.94(19) ?
C24 C23 C22 . . 122.1(2) ?
C24 C23 H23 . . 119.0 ?
C22 C23 H23 . . 119.0 ?
C25 C24 C23 . . 117.5(2) ?
C25 C24 C28 . . 120.9(2) ?
C23 C24 C28 . . 121.7(2) ?
C24 C25 C26 . . 123.1(2) ?
C24 C25 H25 . . 118.4 ?
C26 C25 H25 . . 118.4 ?
C25 C26 C21 . . 119.3(2) ?
C25 C26 C29 . . 116.03(19) ?
C21 C26 C29 . . 124.69(19) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C2 B1 C41 . . 122.99(19) ?
C2 B1 C31 . . 120.7(2) ?
C41 B1 C31 . . 116.33(18) ?
C2 B1 Li1 . . 62.66(15) ?
C41 B1 Li1 . . 112.69(17) ?
C31 B1 Li1 . . 96.56(16) ?
C32 C31 C36 . . 113.5(2) ?
C32 C31 B1 . . 122.9(2) ?
C36 C31 B1 . . 123.5(2) ?
C32 F32 Li1 . . 123.13(16) ?
C31 C32 C33 . . 125.2(2) ?
C31 C32 F32 . . 118.53(19) ?
C33 C32 F32 . . 116.3(2) ?
F33 C33 C34 . . 120.2(2) ?
F33 C33 C32 . . 121.3(2) ?
C34 C33 C32 . . 118.4(2) ?
F34 C34 C35 . . 119.8(3) ?
F34 C34 C33 . . 120.6(3) ?
C35 C34 C33 . . 119.7(2) ?
F35 C35 C34 . . 119.4(2) ?
F35 C35 C36 . . 121.1(3) ?
C34 C35 C36 . . 119.5(2) ?
F36 C36 C35 . . 117.6(2) ?
F36 C36 C31 . . 118.7(2) ?
C35 C36 C31 . . 123.7(2) ?
C42 C41 C46 . . 114.2(2) ?
C42 C41 B1 . . 123.3(2) ?
C46 C41 B1 . . 122.52(19) ?
F42 C42 C41 . . 119.1(2) ?
F42 C42 C43 . . 116.8(2) ?
C41 C42 C43 . . 124.1(2) ?
F43 C43 C44 . . 120.3(2) ?
F43 C43 C42 . . 120.7(2) ?
C44 C43 C42 . . 118.9(2) ?
F44 C44 C45 . . 120.0(2) ?
F44 C44 C43 . . 120.3(2) ?
C45 C44 C43 . . 119.7(2) ?
F45 C45 C44 . . 119.7(2) ?
F45 C45 C46 . . 120.8(2) ?
C44 C45 C46 . . 119.5(2) ?
F46 C46 C45 . . 116.5(2) ?
F46 C46 C41 . . 119.93(19) ?
C45 C46 C41 . . 123.6(2) ?
N1 Li1 F32 . . 121.4(2) ?
F32 Li1 N1A . . 102.2(3) ?
N1 Li1 C2 . . 138.0(2) ?
F32 Li1 C2 . . 98.32(16) ?
N1A Li1 C2 . . 134.9(3) ?
N1 Li1 B1 . . 142.6(2) ?
F32 Li1 B1 . . 74.71(13) ?
N1A Li1 B1 . . 118.7(3) ?
C2 Li1 B1 . . 32.74(9) ?
N1 Li1 P1 . . 110.48(18) ?
F32 Li1 P1 . . 103.74(16) ?
N1A Li1 P1 . . 141.3(3) ?
C2 Li1 P1 . . 68.09(11) ?
B1 Li1 P1 . . 95.71(13) ?
C51 N1 C55 . . 117.7(3) ?
C51 N1 Li1 . . 114.0(2) ?
C55 N1 Li1 . . 114.1(2) ?
C51 N1 H1 . . 103.(2) ?
C55 N1 H1 . . 105.(2) ?
Li1 N1 H1 . . 100.(2) ?
N1 C51 C52 . . 111.8(3) ?
N1 C51 C57 . . 106.0(3) ?
C52 C51 C57 . . 110.7(3) ?
N1 C51 C56 . . 110.2(3) ?
C52 C51 C56 . . 110.8(3) ?
C57 C51 C56 . . 107.2(4) ?
C53 C52 C51 . . 113.4(3) ?
C53 C52 H52A . . 108.9 ?
C51 C52 H52A . . 108.9 ?
C53 C52 H52B . . 108.9 ?
C51 C52 H52B . . 108.9 ?
H52A C52 H52B . . 107.7 ?
C54 C53 C52 . . 109.7(4) ?
C54 C53 H53A . . 109.7 ?
C52 C53 H53A . . 109.7 ?
C54 C53 H53B . . 109.7 ?
C52 C53 H53B . . 109.7 ?
H53A C53 H53B . . 108.2 ?
C53 C54 C55 . . 113.6(3) ?
C53 C54 H54A . . 108.9 ?
C55 C54 H54A . . 108.9 ?
C53 C54 H54B . . 108.9 ?
C55 C54 H54B . . 108.9 ?
H54A C54 H54B . . 107.7 ?
N1 C55 C58 . . 110.8(4) ?
N1 C55 C54 . . 111.7(3) ?
C58 C55 C54 . . 111.4(4) ?
N1 C55 C59 . . 105.8(3) ?
C58 C55 C59 . . 107.9(4) ?
C54 C55 C59 . . 108.9(3) ?
C51 C56 H56A . . 109.5 ?
C51 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C51 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C51 C57 H57A . . 109.5 ?
C51 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C51 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C55 C58 H58A . . 109.5 ?
C55 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C55 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C55 C59 H59A . . 109.5 ?
C55 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C55 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C51A N1A C55A . . 121.3(9) ?
C51A N1A Li1 . . 111.1(7) ?
C55A N1A Li1 . . 109.5(7) ?
C51A N1A H1D . . 104.4 ?
C55A N1A H1D . . 104.4 ?
Li1 N1A H1D . . 104.4 ?
N1A C51A C56A . . 110.0(12) ?
N1A C51A C52A . . 112.6(11) ?
C56A C51A C52A . . 108.9(12) ?
N1A C51A C57A . . 108.5(12) ?
C56A C51A C57A . . 109.9(14) ?
C52A C51A C57A . . 106.8(13) ?
C53A C52A C51A . . 115.1(13) ?
C53A C52A H52C . . 108.5 ?
C51A C52A H52C . . 108.5 ?
C53A C52A H52D . . 108.5 ?
C51A C52A H52D . . 108.5 ?
H52C C52A H52D . . 107.5 ?
C52A C53A C54A . . 111.0(13) ?
C52A C53A H53C . . 109.4 ?
C54A C53A H53C . . 109.4 ?
C52A C53A H53D . . 109.4 ?
C54A C53A H53D . . 109.4 ?
H53C C53A H53D . . 108.0 ?
C53A C54A C55A . . 114.4(12) ?
C53A C54A H54C . . 108.7 ?
C55A C54A H54C . . 108.7 ?
C53A C54A H54D . . 108.7 ?
C55A C54A H54D . . 108.7 ?
H54C C54A H54D . . 107.6 ?
N1A C55A C54A . . 113.1(10) ?
N1A C55A C59A . . 108.9(12) ?
C54A C55A C59A . . 109.1(12) ?
N1A C55A C58A . . 107.0(14) ?
C54A C55A C58A . . 110.8(15) ?
C59A C55A C58A . . 107.7(15) ?
C51A C56A H56D . . 109.5 ?
C51A C56A H56E . . 109.5 ?
H56D C56A H56E . . 109.5 ?
C51A C56A H56F . . 109.5 ?
H56D C56A H56F . . 109.5 ?
H56E C56A H56F . . 109.5 ?
C51A C57A H57D . . 109.5 ?
C51A C57A H57E . . 109.5 ?
H57D C57A H57E . . 109.5 ?
C51A C57A H57F . . 109.5 ?
H57D C57A H57F . . 109.5 ?
H57E C57A H57F . . 109.5 ?
C55A C58A H58D . . 109.5 ?
C55A C58A H58E . . 109.5 ?
H58D C58A H58E . . 109.5 ?
C55A C58A H58F . . 109.5 ?
H58D C58A H58F . . 109.5 ?
H58E C58A H58F . . 109.5 ?
C55A C59A H59D . . 109.5 ?
C55A C59A H59E . . 109.5 ?
H59D C59A H59E . . 109.5 ?
C55A C59A H59F . . 109.5 ?
H59D C59A H59F . . 109.5 ?
H59E C59A H59F . . 109.5 ?
C62 C61 C66 . . 122.1(8) ?
C62 C61 C67 . . 123.8(10) ?
C66 C61 C67 . . 114.0(9) ?
C63 C62 C61 . . 121.7(10) ?
C63 C62 H62 . . 119.1 ?
C61 C62 H62 . . 119.1 ?
C62 C63 C64 . . 120.6(12) ?
C62 C63 H63 . . 119.7 ?
C64 C63 H63 . . 119.7 ?
C63 C64 C65 . . 117.0(10) ?
C63 C64 H64 . . 121.5 ?
C65 C64 H64 . . 121.5 ?
C66 C65 C64 . . 124.4(11) ?
C66 C65 H65 . . 117.8 ?
C64 C65 H65 . . 117.8 ?
C65 C66 C61 . . 113.9(12) ?
C65 C66 H66 . . 123.0 ?
C61 C66 H66 . . 123.0 ?
C61 C67 H67A . . 109.5 ?
C61 C67 H67B . . 109.5 ?
H67A C67 H67B . . 109.5 ?
C61 C67 H67C . . 109.5 ?
H67A C67 H67C . . 109.5 ?
H67B C67 H67C . . 109.5 ?
C62A C61A C66A . . 121.6(16) ?
C62A C61A C67A . . 120.1(18) ?
C66A C61A C67A . . 118.2(18) ?
C63A C62A C61A . . 126.9(19) ?
C63A C62A H62A . . 116.6 ?
C61A C62A H62A . . 116.6 ?
C62A C63A C64A . . 113.1(18) ?
C62A C63A H63A . . 123.5 ?
C64A C63A H63A . . 123.5 ?
C65A C64A C63A . . 119.2(18) ?
C65A C64A H64A . . 120.4 ?
C63A C64A H64A . . 120.4 ?
C66A C65A C64A . . 129.(2) ?
C66A C65A H65A . . 115.5 ?
C64A C65A H65A . . 115.5 ?
C65A C66A C61A . . 109.(2) ?
C65A C66A H66A . . 125.5 ?
C61A C66A H66A . . 125.5 ?
C61A C67A H67D . . 109.5 ?
C61A C67A H67E . . 109.5 ?
H67D C67A H67E . . 109.5 ?
C61A C67A H67F . . 109.5 ?
H67D C67A H67F . . 109.5 ?
H67E C67A H67F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C11 . 1.845(2) ?
P1 C21 . 1.848(2) ?
P1 C1 . 1.855(2) ?
P1 Li1 . 2.667(4) ?
C1 C2 . 1.513(3) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 B1 . 1.441(3) ?
C2 Li1 . 2.367(4) ?
C2 H2 . 0.95 ?
C11 C12 . 1.407(3) ?
C11 C16 . 1.412(3) ?
C12 C13 . 1.391(3) ?
C12 C17 . 1.508(3) ?
C13 C14 . 1.384(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.375(4) ?
C14 C18 . 1.517(4) ?
C15 C16 . 1.388(3) ?
C15 H15 . 0.95 ?
C16 C19 . 1.508(3) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C21 C26 . 1.412(3) ?
C21 C22 . 1.417(3) ?
C22 C23 . 1.390(3) ?
C22 C27 . 1.509(3) ?
C23 C24 . 1.383(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.379(3) ?
C24 C28 . 1.519(3) ?
C25 C26 . 1.392(3) ?
C25 H25 . 0.95 ?
C26 C29 . 1.504(3) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
B1 C41 . 1.602(3) ?
B1 C31 . 1.607(3) ?
B1 Li1 . 2.653(5) ?
C31 C32 . 1.370(3) ?
C31 C36 . 1.385(3) ?
F32 C32 . 1.378(3) ?
F32 Li1 . 2.076(4) ?
C32 C33 . 1.373(3) ?
F33 C33 . 1.347(3) ?
C33 C34 . 1.371(4) ?
F34 C34 . 1.342(3) ?
C34 C35 . 1.361(4) ?
F35 C35 . 1.339(3) ?
C35 C36 . 1.377(3) ?
F36 C36 . 1.349(3) ?
C41 C42 . 1.380(3) ?
C41 C46 . 1.389(3) ?
F42 C42 . 1.356(3) ?
C42 C43 . 1.382(3) ?
F43 C43 . 1.344(3) ?
C43 C44 . 1.370(4) ?
F44 C44 . 1.345(3) ?
C44 C45 . 1.369(4) ?
F45 C45 . 1.351(3) ?
C45 C46 . 1.375(3) ?
F46 C46 . 1.349(3) ?
Li1 N1 . 2.055(4) ?
Li1 N1A . 2.143(9) ?
N1 C51 . 1.503(5) ?
N1 C55 . 1.505(4) ?
N1 H1 . 0.92(4) ?
C51 C52 . 1.526(5) ?
C51 C57 . 1.534(5) ?
C51 C56 . 1.541(5) ?
C52 C53 . 1.520(6) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 C54 . 1.491(6) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C54 C55 . 1.528(4) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 C58 . 1.522(6) ?
C55 C59 . 1.532(5) ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
N1A C51A . 1.498(13) ?
N1A C55A . 1.508(12) ?
N1A H1D . 1.0 ?
C51A C56A . 1.516(14) ?
C51A C52A . 1.532(13) ?
C51A C57A . 1.548(14) ?
C52A C53A . 1.492(13) ?
C52A H52C . 0.99 ?
C52A H52D . 0.99 ?
C53A C54A . 1.516(13) ?
C53A H53C . 0.99 ?
C53A H53D . 0.99 ?
C54A C55A . 1.521(12) ?
C54A H54C . 0.99 ?
C54A H54D . 0.99 ?
C55A C59A . 1.521(13) ?
C55A C58A . 1.523(14) ?
C56A H56D . 0.98 ?
C56A H56E . 0.98 ?
C56A H56F . 0.98 ?
C57A H57D . 0.98 ?
C57A H57E . 0.98 ?
C57A H57F . 0.98 ?
C58A H58D . 0.98 ?
C58A H58E . 0.98 ?
C58A H58F . 0.98 ?
C59A H59D . 0.98 ?
C59A H59E . 0.98 ?
C59A H59F . 0.98 ?
C61 C62 . 1.352(9) ?
C61 C66 . 1.429(13) ?
C61 C67 . 1.499(11) ?
C62 C63 . 1.345(10) ?
C62 H62 . 0.95 ?
C63 C64 . 1.387(11) ?
C63 H63 . 0.95 ?
C64 C65 . 1.406(11) ?
C64 H64 . 0.95 ?
C65 C66 . 1.386(10) ?
C65 H65 . 0.95 ?
C66 H66 . 0.95 ?
C67 H67A . 0.98 ?
C67 H67B . 0.98 ?
C67 H67C . 0.98 ?
C61A C62A . 1.370(13) ?
C61A C66A . 1.40(2) ?
C61A C67A . 1.515(18) ?
C62A C63A . 1.351(13) ?
C62A H62A . 0.95 ?
C63A C64A . 1.380(13) ?
C63A H63A . 0.95 ?
C64A C65A . 1.375(15) ?
C64A H64A . 0.95 ?
C65A C66A . 1.374(14) ?
C65A H65A . 0.95 ?
C66A H66A . 0.95 ?
C67A H67D . 0.98 ?
C67A H67E . 0.98 ?
C67A H67F . 0.98 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 P1 C1 C2 . . . . -164.75(15) ?
C21 P1 C1 C2 . . . . 80.15(17) ?
Li1 P1 C1 C2 . . . . -25.91(16) ?
P1 C1 C2 B1 . . . . 114.1(2) ?
P1 C1 C2 Li1 . . . . 28.64(17) ?
C21 P1 C11 C12 . . . . 47.1(2) ?
C1 P1 C11 C12 . . . . -73.8(2) ?
Li1 P1 C11 C12 . . . . -156.67(19) ?
C21 P1 C11 C16 . . . . -136.21(17) ?
C1 P1 C11 C16 . . . . 102.89(18) ?
Li1 P1 C11 C16 . . . . 20.0(3) ?
C16 C11 C12 C13 . . . . -0.6(3) ?
P1 C11 C12 C13 . . . . 176.06(18) ?
C16 C11 C12 C17 . . . . -178.4(2) ?
P1 C11 C12 C17 . . . . -1.8(3) ?
C11 C12 C13 C14 . . . . -0.1(4) ?
C17 C12 C13 C14 . . . . 177.9(2) ?
C12 C13 C14 C15 . . . . 0.8(4) ?
C12 C13 C14 C18 . . . . -178.2(3) ?
C13 C14 C15 C16 . . . . -0.9(4) ?
C18 C14 C15 C16 . . . . 178.2(3) ?
C14 C15 C16 C11 . . . . 0.2(4) ?
C14 C15 C16 C19 . . . . -178.2(2) ?
C12 C11 C16 C15 . . . . 0.5(3) ?
P1 C11 C16 C15 . . . . -176.32(17) ?
C12 C11 C16 C19 . . . . 178.9(2) ?
P1 C11 C16 C19 . . . . 2.0(3) ?
C11 P1 C21 C26 . . . . -112.8(2) ?
C1 P1 C21 C26 . . . . -0.7(2) ?
Li1 P1 C21 C26 . . . . 83.3(2) ?
C11 P1 C21 C22 . . . . 74.28(17) ?
C1 P1 C21 C22 . . . . -173.68(15) ?
Li1 P1 C21 C22 . . . . -89.63(18) ?
C26 C21 C22 C23 . . . . 0.6(3) ?
P1 C21 C22 C23 . . . . 174.32(17) ?
C26 C21 C22 C27 . . . . -179.5(2) ?
P1 C21 C22 C27 . . . . -5.8(3) ?
C21 C22 C23 C24 . . . . -2.1(3) ?
C27 C22 C23 C24 . . . . 178.0(2) ?
C22 C23 C24 C25 . . . . 1.8(3) ?
C22 C23 C24 C28 . . . . -179.5(2) ?
C23 C24 C25 C26 . . . . -0.2(3) ?
C28 C24 C25 C26 . . . . -178.9(2) ?
C24 C25 C26 C21 . . . . -1.2(3) ?
C24 C25 C26 C29 . . . . 177.2(2) ?
C22 C21 C26 C25 . . . . 1.0(3) ?
P1 C21 C26 C25 . . . . -171.68(17) ?
C22 C21 C26 C29 . . . . -177.3(2) ?
P1 C21 C26 C29 . . . . 10.0(3) ?
C1 C2 B1 C41 . . . . 169.9(2) ?
Li1 C2 B1 C41 . . . . -100.5(2) ?
C1 C2 B1 C31 . . . . -8.6(3) ?
Li1 C2 B1 C31 . . . . 81.0(2) ?
C1 C2 B1 Li1 . . . . -89.6(2) ?
C2 B1 C31 C32 . . . . -71.4(3) ?
C41 B1 C31 C32 . . . . 109.9(2) ?
Li1 B1 C31 C32 . . . . -9.4(3) ?
C2 B1 C31 C36 . . . . 105.0(3) ?
C41 B1 C31 C36 . . . . -73.6(3) ?
Li1 B1 C31 C36 . . . . 167.1(2) ?
C36 C31 C32 C33 . . . . -0.7(3) ?
B1 C31 C32 C33 . . . . 176.1(2) ?
C36 C31 C32 F32 . . . . 179.5(2) ?
B1 C31 C32 F32 . . . . -3.7(3) ?
Li1 F32 C32 C31 . . . . 21.2(3) ?
Li1 F32 C32 C33 . . . . -158.7(2) ?
C31 C32 C33 F33 . . . . -179.7(2) ?
F32 C32 C33 F33 . . . . 0.1(3) ?
C31 C32 C33 C34 . . . . -0.1(4) ?
F32 C32 C33 C34 . . . . 179.7(2) ?
F33 C33 C34 F34 . . . . -0.2(4) ?
C32 C33 C34 F34 . . . . -179.7(2) ?
F33 C33 C34 C35 . . . . -179.8(2) ?
C32 C33 C34 C35 . . . . 0.7(4) ?
F34 C34 C35 F35 . . . . 0.0(4) ?
C33 C34 C35 F35 . . . . 179.6(2) ?
F34 C34 C35 C36 . . . . -179.9(2) ?
C33 C34 C35 C36 . . . . -0.3(4) ?
F35 C35 C36 F36 . . . . 1.1(4) ?
C34 C35 C36 F36 . . . . -179.0(3) ?
F35 C35 C36 C31 . . . . 179.4(2) ?
C34 C35 C36 C31 . . . . -0.7(4) ?
C32 C31 C36 F36 . . . . 179.4(2) ?
B1 C31 C36 F36 . . . . 2.7(4) ?
C32 C31 C36 C35 . . . . 1.1(4) ?
B1 C31 C36 C35 . . . . -175.6(2) ?
C2 B1 C41 C42 . . . . 128.1(2) ?
C31 B1 C41 C42 . . . . -53.3(3) ?
Li1 B1 C41 C42 . . . . 56.9(3) ?
C2 B1 C41 C46 . . . . -54.6(3) ?
C31 B1 C41 C46 . . . . 124.0(2) ?
Li1 B1 C41 C46 . . . . -125.8(2) ?
C46 C41 C42 F42 . . . . 179.46(19) ?
B1 C41 C42 F42 . . . . -3.0(3) ?
C46 C41 C42 C43 . . . . -0.6(3) ?
B1 C41 C42 C43 . . . . 177.0(2) ?
F42 C42 C43 F43 . . . . 1.8(3) ?
C41 C42 C43 F43 . . . . -178.2(2) ?
F42 C42 C43 C44 . . . . -179.2(2) ?
C41 C42 C43 C44 . . . . 0.9(4) ?
F43 C43 C44 F44 . . . . -0.4(4) ?
C42 C43 C44 F44 . . . . -179.5(2) ?
F43 C43 C44 C45 . . . . 178.3(2) ?
C42 C43 C44 C45 . . . . -0.8(4) ?
F44 C44 C45 F45 . . . . -0.1(3) ?
C43 C44 C45 F45 . . . . -178.9(2) ?
F44 C44 C45 C46 . . . . 179.2(2) ?
C43 C44 C45 C46 . . . . 0.4(4) ?
F45 C45 C46 F46 . . . . 0.9(3) ?
C44 C45 C46 F46 . . . . -178.4(2) ?
F45 C45 C46 C41 . . . . 179.2(2) ?
C44 C45 C46 C41 . . . . -0.1(4) ?
C42 C41 C46 F46 . . . . 178.34(18) ?
B1 C41 C46 F46 . . . . 0.8(3) ?
C42 C41 C46 C45 . . . . 0.2(3) ?
B1 C41 C46 C45 . . . . -177.4(2) ?
C55 N1 C51 C52 . . . . 42.5(4) ?
Li1 N1 C51 C52 . . . . -179.9(3) ?
C55 N1 C51 C57 . . . . 163.1(3) ?
Li1 N1 C51 C57 . . . . -59.2(4) ?
C55 N1 C51 C56 . . . . -81.2(4) ?
Li1 N1 C51 C56 . . . . 56.4(4) ?
N1 C51 C52 C53 . . . . -48.8(5) ?
C57 C51 C52 C53 . . . . -166.7(4) ?
C56 C51 C52 C53 . . . . 74.6(5) ?
C51 C52 C53 C54 . . . . 56.6(6) ?
C52 C53 C54 C55 . . . . -56.9(5) ?
C51 N1 C55 C58 . . . . 82.2(4) ?
Li1 N1 C55 C58 . . . . -55.4(4) ?
C51 N1 C55 C54 . . . . -42.7(5) ?
Li1 N1 C55 C54 . . . . 179.7(3) ?
C51 N1 C55 C59 . . . . -161.1(3) ?
Li1 N1 C55 C59 . . . . 61.3(3) ?
C53 C54 C55 N1 . . . . 49.8(5) ?
C53 C54 C55 C58 . . . . -74.8(5) ?
C53 C54 C55 C59 . . . . 166.3(4) ?
C55A N1A C51A C56A . . . . -153.1(12) ?
Li1 N1A C51A C56A . . . . 76.1(13) ?
C55A N1A C51A C52A . . . . -31.4(17) ?
Li1 N1A C51A C52A . . . . -162.2(10) ?
C55A N1A C51A C57A . . . . 86.6(15) ?
Li1 N1A C51A C57A . . . . -44.1(13) ?
N1A C51A C52A C53A . . . . 42.6(19) ?
C56A C51A C52A C53A . . . . 164.9(15) ?
C57A C51A C52A C53A . . . . -76.5(19) ?
C51A C52A C53A C54A . . . . -55.(2) ?
C52A C53A C54A C55A . . . . 54.(2) ?
C51A N1A C55A C54A . . . . 31.7(17) ?
Li1 N1A C55A C54A . . . . 163.2(10) ?
C51A N1A C55A C59A . . . . -89.8(15) ?
Li1 N1A C55A C59A . . . . 41.6(13) ?
C51A N1A C55A C58A . . . . 154.0(15) ?
Li1 N1A C55A C58A . . . . -74.5(14) ?
C53A C54A C55A N1A . . . . -42.2(19) ?
C53A C54A C55A C59A . . . . 79.3(18) ?
C53A C54A C55A C58A . . . . -162.3(17) ?
C66 C61 C62 C63 . . . . 2.0(14) ?
C67 C61 C62 C63 . . . . -179.6(9) ?
C61 C62 C63 C64 . . . . 1.3(14) ?
C62 C63 C64 C65 . . . . -4.2(14) ?
C63 C64 C65 C66 . . . . 4.3(16) ?
C64 C65 C66 C61 . . . . -1.3(17) ?
C62 C61 C66 C65 . . . . -2.0(16) ?
C67 C61 C66 C65 . . . . 179.5(9) ?
C66A C61A C62A C63A . . . . 7.(5) ?
C67A C61A C62A C63A . . . . -176.(3) ?
C61A C62A C63A C64A . . . . -3.(4) ?
C62A C63A C64A C65A . . . . 4.(3) ?
C63A C64A C65A C66A . . . . -10.(5) ?
C64A C65A C66A C61A . . . . 13.(5) ?
C62A C61A C66A C65A . . . . -11.(4) ?
C67A C61A C66A C65A . . . . 173.(2) ?
