#------------------------------------------------------------------------------
#$Date: 2020-06-20 03:58:54 +0300 (Sat, 20 Jun 2020) $
#$Revision: 253281 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558364.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_1558364
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            'C43 H52 B F10 Li N P'
_chemical_formula_weight         821.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                98.0450(10)
_cell_angle_beta                 99.3150(10)
_cell_angle_gamma                111.182(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0597(2)
_cell_length_b                   12.1028(3)
_cell_length_c                   16.2479(5)
_cell_measurement_reflns_used    5314
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     2130.75(10)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.050
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19240
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.09
_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         7372
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+3.9006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                5599
_reflns_number_total             7372
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02223c2.cif
_cod_data_source_block           erk9302
_cod_database_code               1558364
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.64175(8) 0.09022(8) 0.29514(6) 0.0328(2) Uani d . . . 1.0 . .
C C1 0.4923(3) 0.0180(3) 0.3216(2) 0.0366(8) Uani d . . . 1.0 . .
H H1A 0.4958 -0.0421 0.3564 0.044 Uiso calc U . R 1.0 . .
H H1B 0.4728 0.0802 0.3555 0.044 Uiso calc U . R 1.0 . .
C C2 0.3918(3) -0.0457(3) 0.2385(2) 0.0368(8) Uani d . . . 1.0 . .
H H2A 0.4027 0.0105 0.1989 0.044 Uiso calc U . R 1.0 . .
H H2B 0.3114 -0.0609 0.2524 0.044 Uiso calc U . R 1.0 . .
C C11 0.6212(3) 0.2137(3) 0.2488(2) 0.0336(7) Uani d . . . 1.0 . .
C C12 0.6131(3) 0.2069(3) 0.1610(2) 0.0373(8) Uani d . . . 1.0 . .
C C13 0.6015(3) 0.2998(3) 0.1246(2) 0.0451(9) Uani d . . . 1.0 . .
H H13 0.5954 0.2929 0.0649 0.054 Uiso calc U . R 1.0 . .
C C14 0.5987(3) 0.4026(3) 0.1720(3) 0.0463(9) Uani d . . . 1.0 . .
C C15 0.6064(3) 0.4088(3) 0.2583(3) 0.0456(9) Uani d . . . 1.0 . .
H H15 0.6047 0.4786 0.2921 0.055 Uiso calc U . R 1.0 . .
C C16 0.6168(3) 0.3171(3) 0.2980(2) 0.0385(8) Uani d . . . 1.0 . .
C C17 0.6162(4) 0.0993(3) 0.1028(2) 0.0472(9) Uani d . . . 1.0 . .
H H17A 0.6093 0.112 0.0443 0.071 Uiso calc U . R 1.0 . .
H H17B 0.5479 0.0253 0.1043 0.071 Uiso calc U . R 1.0 . .
H H17C 0.6935 0.0909 0.1222 0.071 Uiso calc U . R 1.0 . .
C C18 0.5872(4) 0.5044(4) 0.1316(3) 0.0672(13) Uani d . . . 1.0 . .
H H18A 0.5055 0.5043 0.1295 0.101 Uiso calc U . R 1.0 . .
H H18B 0.5999 0.4926 0.0734 0.101 Uiso calc U . R 1.0 . .
H H18C 0.6489 0.5823 0.1655 0.101 Uiso calc U . R 1.0 . .
C C19 0.6216(4) 0.3362(3) 0.3923(2) 0.0460(9) Uani d . . . 1.0 . .
H H19A 0.7048 0.3548 0.424 0.069 Uiso calc U . R 1.0 . .
H H19B 0.565 0.2623 0.4047 0.069 Uiso calc U . R 1.0 . .
H H19C 0.5981 0.4039 0.4096 0.069 Uiso calc U . R 1.0 . .
C C21 0.7695(3) 0.1709(3) 0.3900(2) 0.0352(8) Uani d . . . 1.0 . .
C C22 0.8806(3) 0.2420(3) 0.3710(2) 0.0403(8) Uani d . . . 1.0 . .
C C23 0.9812(3) 0.3106(3) 0.4373(3) 0.0462(9) Uani d . . . 1.0 . .
H H23 1.0548 0.3594 0.4239 0.055 Uiso calc U . R 1.0 . .
C C24 0.9791(3) 0.3111(3) 0.5222(3) 0.0481(10) Uani d . . . 1.0 . .
C C25 0.8726(3) 0.2356(3) 0.5395(2) 0.0435(9) Uani d . . . 1.0 . .
H H25 0.8705 0.2314 0.5972 0.052 Uiso calc U . R 1.0 . .
C C26 0.7680(3) 0.1652(3) 0.4758(2) 0.0384(8) Uani d . . . 1.0 . .
C C27 0.8960(3) 0.2471(4) 0.2807(2) 0.0546(11) Uani d . . . 1.0 . .
H H27A 0.8552 0.2965 0.2573 0.082 Uiso calc U . R 1.0 . .
H H27B 0.8595 0.1647 0.2451 0.082 Uiso calc U . R 1.0 . .
H H27C 0.9832 0.2833 0.2812 0.082 Uiso calc U . R 1.0 . .
C C28 1.0888(4) 0.3917(4) 0.5927(3) 0.0685(13) Uani d . . . 1.0 . .
H H28A 1.1037 0.4769 0.5931 0.103 Uiso calc U . R 1.0 . .
H H28B 1.1606 0.3764 0.5831 0.103 Uiso calc U . R 1.0 . .
H H28C 1.0733 0.374 0.6478 0.103 Uiso calc U . R 1.0 . .
C C29 0.6585(3) 0.0894(4) 0.5052(2) 0.0550(11) Uani d . . . 1.0 . .
H H29A 0.6795 0.1002 0.5675 0.082 Uiso calc U . R 1.0 . .
H H29B 0.6335 0.0037 0.4785 0.082 Uiso calc U . R 1.0 . .
H H29C 0.5911 0.1149 0.4888 0.082 Uiso calc U . R 1.0 . .
B B1 0.3889(3) -0.1739(3) 0.1887(2) 0.0337(8) Uani d . . . 1.0 . .
H H1 0.479(3) -0.159(3) 0.1640(18) 0.023(7) Uiso d . . . 1.0 . .
C C31 0.2785(3) -0.2446(3) 0.1027(2) 0.0356(8) Uani d . . . 1.0 . .
F F32 0.1905(2) -0.0976(2) 0.10161(17) 0.0678(7) Uani d . . . 1.0 . .
C C32 0.1908(3) -0.2058(3) 0.0664(2) 0.0452(9) Uani d . . . 1.0 . .
F F33 0.0166(2) -0.2267(3) -0.03543(19) 0.0892(9) Uani d . . . 1.0 . .
C C33 0.0993(4) -0.2704(4) -0.0048(3) 0.0546(11) Uani d . . . 1.0 . .
F F34 0.0024(2) -0.4459(2) -0.11526(16) 0.0794(8) Uani d . . . 1.0 . .
C C34 0.0909(4) -0.3813(4) -0.0452(3) 0.0563(11) Uani d . . . 1.0 . .
F F35 0.1662(2) -0.5353(2) -0.05053(17) 0.0807(8) Uani d . . . 1.0 . .
C C35 0.1739(4) -0.4261(4) -0.0126(3) 0.0526(10) Uani d . . . 1.0 . .
F F36 0.3462(2) -0.4050(2) 0.08614(15) 0.0636(7) Uani d . . . 1.0 . .
C C36 0.2642(3) -0.3573(3) 0.0589(2) 0.0429(9) Uani d . . . 1.0 . .
C C41 0.3798(3) -0.2646(3) 0.2566(2) 0.0382(8) Uani d . . . 1.0 . .
F F42 0.1678(2) -0.3175(2) 0.24255(15) 0.0592(6) Uani d . . . 1.0 . .
C C42 0.2721(4) -0.3281(3) 0.2781(2) 0.0459(9) Uani d . . . 1.0 . .
F F43 0.1529(3) -0.4665(2) 0.35047(18) 0.0862(9) Uani d . . . 1.0 . .
C C43 0.2613(5) -0.4045(3) 0.3345(3) 0.0598(12) Uani d . . . 1.0 . .
F F44 0.3569(3) -0.4909(2) 0.43009(16) 0.0931(10) Uani d . . . 1.0 . .
C C44 0.3638(5) -0.4169(4) 0.3747(3) 0.0630(13) Uani d . . . 1.0 . .
F F45 0.5770(3) -0.3637(2) 0.39720(16) 0.0817(9) Uani d . . . 1.0 . .
C C45 0.4743(5) -0.3537(4) 0.3582(2) 0.0556(11) Uani d . . . 1.0 . .
F F46 0.59220(19) -0.2223(2) 0.28507(15) 0.0569(6) Uani d . . . 1.0 . .
C C46 0.4783(3) -0.2813(3) 0.2995(2) 0.0445(9) Uani d . . . 1.0 . .
Li Li1 0.6502(5) -0.0984(6) 0.2110(4) 0.0449(14) Uani d . . . 1.0 . .
N N1 0.7908(3) -0.1340(3) 0.1821(2) 0.0465(8) Uani d . . . 1.0 . .
C C51 0.7896(3) -0.1652(4) 0.0908(3) 0.0504(10) Uani d . . . 1.0 . .
H H51 0.8181 -0.2331 0.0815 0.061 Uiso calc U . R 1.0 . .
C C52 0.8746(4) -0.0576(4) 0.0647(3) 0.0700(13) Uani d . . . 1.0 . .
H H52A 0.853 0.0122 0.0793 0.105 Uiso calc U . R 1.0 . .
H H52B 0.8675 -0.0768 0.0029 0.105 Uiso calc U . R 1.0 . .
H H52C 0.9589 -0.038 0.0948 0.105 Uiso calc U . R 1.0 . .
C C53 0.6597(4) -0.2078(4) 0.0394(3) 0.0572(11) Uani d . . . 1.0 . .
H H53A 0.606 -0.2738 0.061 0.086 Uiso calc U . R 1.0 . .
H H53B 0.656 -0.2368 -0.0208 0.086 Uiso calc U . R 1.0 . .
H H53C 0.633 -0.1401 0.0448 0.086 Uiso calc U . R 1.0 . .
C C54 0.8787(4) -0.1337(4) 0.2399(3) 0.0596(11) Uani d . . . 1.0 . .
C C55 0.8776(4) -0.0979(5) 0.3318(3) 0.0692(13) Uani d . . . 1.0 . .
H H55A 0.8274 -0.0502 0.3364 0.104 Uiso calc U . R 1.0 . .
H H55B 0.9613 -0.0491 0.3648 0.104 Uiso calc U . R 1.0 . .
H H55C 0.8433 -0.171 0.3542 0.104 Uiso calc U . R 1.0 . .
C C56 0.9676(4) -0.1901(5) 0.2235(3) 0.0743(14) Uani d . . . 1.0 . .
H H56A 0.9277 -0.2784 0.216 0.111 Uiso calc U . R 1.0 . .
H H56B 1.0384 -0.1582 0.2722 0.111 Uiso calc U . R 1.0 . .
H H56C 0.9947 -0.1706 0.1717 0.111 Uiso calc U . R 1.0 . .
C C61 0.2264(11) 0.1553(12) 0.4205(7) 0.123(4) Uani d U P D 0.758(9) A 1
H H61A 0.1886 0.0759 0.4344 0.185 Uiso calc U P R 0.758(9) A 1
H H61B 0.3148 0.1886 0.4443 0.185 Uiso calc U P R 0.758(9) A 1
H H61C 0.1918 0.2105 0.445 0.185 Uiso calc U P R 0.758(9) A 1
C C62 0.2022(9) 0.1416(9) 0.3262(6) 0.109(3) Uani d U P D 0.758(9) A 1
H H62A 0.2349 0.0827 0.3031 0.131 Uiso calc U P R 0.758(9) A 1
H H62B 0.1125 0.1045 0.3039 0.131 Uiso calc U P R 0.758(9) A 1
C C63 0.2504(9) 0.2492(8) 0.2911(6) 0.097(3) Uani d U P D 0.758(9) A 1
H H63A 0.3406 0.2842 0.3099 0.117 Uiso calc U P R 0.758(9) A 1
H H63B 0.221 0.3102 0.3154 0.117 Uiso calc U P R 0.758(9) A 1
C C64 0.2167(11) 0.2279(11) 0.1970(6) 0.104(4) Uani d U P D 0.758(9) A 1
H H64A 0.2561 0.1768 0.1719 0.125 Uiso calc U P R 0.758(9) A 1
H H64B 0.1271 0.1838 0.1767 0.125 Uiso calc U P R 0.758(9) A 1
C C65 0.2550(6) 0.3428(7) 0.1687(5) 0.089(3) Uani d U P D 0.758(9) A 1
H H65A 0.2317 0.3266 0.1062 0.134 Uiso calc U P R 0.758(9) A 1
H H65B 0.2149 0.3929 0.1929 0.134 Uiso calc U P R 0.758(9) A 1
H H65C 0.3438 0.3859 0.188 0.134 Uiso calc U P R 0.758(9) A 1
C C61A 0.196(2) 0.124(2) 0.4647(16) 0.092(9) Uani d U P D 0.242(9) A 2
H H61D 0.2495 0.1226 0.5167 0.139 Uiso calc U P R 0.242(9) A 2
H H61E 0.1399 0.1602 0.4803 0.139 Uiso calc U P R 0.242(9) A 2
H H61F 0.1489 0.0402 0.432 0.139 Uiso calc U P R 0.242(9) A 2
C C62A 0.270(3) 0.195(4) 0.4126(19) 0.123(13) Uani d U P D 0.242(9) A 2
H H62C 0.3284 0.158 0.3993 0.147 Uiso calc U P R 0.242(9) A 2
H H62D 0.3193 0.2776 0.4475 0.147 Uiso calc U P R 0.242(9) A 2
C C63A 0.203(3) 0.205(3) 0.3312(16) 0.098(7) Uani d U P D 0.242(9) A 2
H H63C 0.1235 0.1356 0.3103 0.117 Uiso calc U P R 0.242(9) A 2
H H63D 0.1885 0.2811 0.339 0.117 Uiso calc U P R 0.242(9) A 2
C C64A 0.282(3) 0.207(3) 0.2700(17) 0.111(8) Uani d U P D 0.242(9) A 2
H H64C 0.2751 0.1226 0.2507 0.133 Uiso calc U P R 0.242(9) A 2
H H64D 0.368 0.2556 0.3008 0.133 Uiso calc U P R 0.242(9) A 2
C C65A 0.256(4) 0.255(4) 0.193(2) 0.117(13) Uani d U P D 0.242(9) A 2
H H65D 0.3133 0.2516 0.1574 0.175 Uiso calc U P R 0.242(9) A 2
H H65E 0.1722 0.2058 0.1607 0.175 Uiso calc U P R 0.242(9) A 2
H H65F 0.2654 0.3392 0.211 0.175 Uiso calc U P R 0.242(9) 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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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'
Li Li -0.0003 0.0001 '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 C1 . . 101.44(15) ?
C11 P1 C21 . . 103.53(15) ?
C1 P1 C21 . . 113.63(16) ?
C11 P1 Li1 . . 124.85(18) ?
C1 P1 Li1 . . 98.18(18) ?
C21 P1 Li1 . . 114.54(18) ?
C2 C1 P1 . . 109.7(2) ?
C2 C1 H1A . . 109.7 ?
P1 C1 H1A . . 109.7 ?
C2 C1 H1B . . 109.7 ?
P1 C1 H1B . . 109.7 ?
H1A C1 H1B . . 108.2 ?
C1 C2 B1 . . 115.7(3) ?
C1 C2 H2A . . 108.3 ?
B1 C2 H2A . . 108.3 ?
C1 C2 H2B . . 108.3 ?
B1 C2 H2B . . 108.3 ?
H2A C2 H2B . . 107.4 ?
C12 C11 C16 . . 118.2(3) ?
C12 C11 P1 . . 118.7(3) ?
C16 C11 P1 . . 123.0(3) ?
C13 C12 C11 . . 120.3(3) ?
C13 C12 C17 . . 117.6(3) ?
C11 C12 C17 . . 122.2(3) ?
C12 C13 C14 . . 122.3(4) ?
C12 C13 H13 . . 118.9 ?
C14 C13 H13 . . 118.9 ?
C15 C14 C13 . . 117.2(3) ?
C15 C14 C18 . . 121.0(4) ?
C13 C14 C18 . . 121.8(4) ?
C14 C15 C16 . . 122.8(4) ?
C14 C15 H15 . . 118.6 ?
C16 C15 H15 . . 118.6 ?
C15 C16 C11 . . 119.2(3) ?
C15 C16 C19 . . 116.4(3) ?
C11 C16 C19 . . 124.4(3) ?
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 . . 118.4(3) ?
C26 C21 P1 . . 127.3(2) ?
C22 C21 P1 . . 114.2(3) ?
C23 C22 C21 . . 119.3(3) ?
C23 C22 C27 . . 117.5(3) ?
C21 C22 C27 . . 123.2(3) ?
C24 C23 C22 . . 122.8(3) ?
C24 C23 H23 . . 118.6 ?
C22 C23 H23 . . 118.6 ?
C25 C24 C23 . . 117.2(3) ?
C25 C24 C28 . . 121.7(4) ?
C23 C24 C28 . . 121.1(4) ?
C24 C25 C26 . . 122.8(3) ?
C24 C25 H25 . . 118.6 ?
C26 C25 H25 . . 118.6 ?
C25 C26 C21 . . 119.3(3) ?
C25 C26 C29 . . 116.3(3) ?
C21 C26 C29 . . 124.4(3) ?
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 C31 . . 115.8(3) ?
C2 B1 C41 . . 108.3(3) ?
C31 B1 C41 . . 109.1(3) ?
C2 B1 H1 . . 110.8(14) ?
C31 B1 H1 . . 104.1(14) ?
C41 B1 H1 . . 108.5(14) ?
C36 C31 C32 . . 112.5(3) ?
C36 C31 B1 . . 120.0(3) ?
C32 C31 B1 . . 127.4(3) ?
F32 C32 C33 . . 114.9(3) ?
F32 C32 C31 . . 120.4(3) ?
C33 C32 C31 . . 124.7(4) ?
F33 C33 C34 . . 119.4(4) ?
F33 C33 C32 . . 120.9(4) ?
C34 C33 C32 . . 119.7(4) ?
F34 C34 C33 . . 120.8(4) ?
F34 C34 C35 . . 120.3(4) ?
C33 C34 C35 . . 119.0(3) ?
F35 C35 C34 . . 119.9(4) ?
F35 C35 C36 . . 121.2(4) ?
C34 C35 C36 . . 118.9(4) ?
F36 C36 C35 . . 115.9(3) ?
F36 C36 C31 . . 118.8(3) ?
C35 C36 C31 . . 125.3(4) ?
C46 C41 C42 . . 113.2(3) ?
C46 C41 B1 . . 123.9(3) ?
C42 C41 B1 . . 122.9(3) ?
F42 C42 C41 . . 119.8(3) ?
F42 C42 C43 . . 115.9(4) ?
C41 C42 C43 . . 124.4(4) ?
F43 C43 C44 . . 119.7(4) ?
F43 C43 C42 . . 121.3(5) ?
C44 C43 C42 . . 119.0(4) ?
F44 C44 C45 . . 119.6(5) ?
F44 C44 C43 . . 120.8(5) ?
C45 C44 C43 . . 119.7(4) ?
F45 C45 C44 . . 121.0(4) ?
F45 C45 C46 . . 120.6(4) ?
C44 C45 C46 . . 118.4(4) ?
C46 F46 Li1 . . 131.1(3) ?
C41 C46 F46 . . 119.5(3) ?
C41 C46 C45 . . 125.3(4) ?
F46 C46 C45 . . 115.2(4) ?
N1 Li1 F46 . . 99.9(3) ?
N1 Li1 P1 . . 131.5(3) ?
F46 Li1 P1 . . 102.3(3) ?
N1 Li1 H1 . . 136.0(9) ?
F46 Li1 H1 . . 81.3(9) ?
P1 Li1 H1 . . 89.9(9) ?
C54 N1 C51 . . 120.1(3) ?
C54 N1 Li1 . . 122.5(3) ?
C51 N1 Li1 . . 117.4(3) ?
N1 C51 C52 . . 110.1(3) ?
N1 C51 C53 . . 108.5(3) ?
C52 C51 C53 . . 111.8(4) ?
N1 C51 H51 . . 108.8 ?
C52 C51 H51 . . 108.8 ?
C53 C51 H51 . . 108.8 ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C51 C53 H53A . . 109.5 ?
C51 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C51 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
N1 C54 C55 . . 118.0(4) ?
N1 C54 C56 . . 125.0(4) ?
C55 C54 C56 . . 115.8(4) ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C54 C56 H56A . . 109.5 ?
C54 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C54 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C62 C61 H61A . . 109.5 ?
C62 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C62 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C63 C62 C61 . . 118.8(9) ?
C63 C62 H62A . . 107.6 ?
C61 C62 H62A . . 107.6 ?
C63 C62 H62B . . 107.6 ?
C61 C62 H62B . . 107.6 ?
H62A C62 H62B . . 107.0 ?
C62 C63 C64 . . 115.0(8) ?
C62 C63 H63A . . 108.5 ?
C64 C63 H63A . . 108.5 ?
C62 C63 H63B . . 108.5 ?
C64 C63 H63B . . 108.5 ?
H63A C63 H63B . . 107.5 ?
C65 C64 C63 . . 110.9(9) ?
C65 C64 H64A . . 109.5 ?
C63 C64 H64A . . 109.5 ?
C65 C64 H64B . . 109.5 ?
C63 C64 H64B . . 109.5 ?
H64A C64 H64B . . 108.1 ?
C64 C65 H65A . . 109.5 ?
C64 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
C64 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
C62A C61A H61D . . 109.5 ?
C62A C61A H61E . . 109.5 ?
H61D C61A H61E . . 109.5 ?
C62A C61A H61F . . 109.5 ?
H61D C61A H61F . . 109.5 ?
H61E C61A H61F . . 109.5 ?
C61A C62A C63A . . 116.(2) ?
C61A C62A H62C . . 108.2 ?
C63A C62A H62C . . 108.2 ?
C61A C62A H62D . . 108.2 ?
C63A C62A H62D . . 108.2 ?
H62C C62A H62D . . 107.3 ?
C64A C63A C62A . . 106.(2) ?
C64A C63A H63C . . 110.6 ?
C62A C63A H63C . . 110.6 ?
C64A C63A H63D . . 110.6 ?
C62A C63A H63D . . 110.6 ?
H63C C63A H63D . . 108.7 ?
C63A C64A C65A . . 116.(2) ?
C63A C64A H64C . . 108.2 ?
C65A C64A H64C . . 108.2 ?
C63A C64A H64D . . 108.2 ?
C65A C64A H64D . . 108.2 ?
H64C C64A H64D . . 107.4 ?
C64A C65A H65D . . 109.5 ?
C64A C65A H65E . . 109.5 ?
H65D C65A H65E . . 109.5 ?
C64A C65A H65F . . 109.4 ?
H65D C65A H65F . . 109.5 ?
H65E C65A H65F . . 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 . 1.840(3) ?
P1 C1 . 1.848(3) ?
P1 C21 . 1.850(3) ?
P1 Li1 . 2.537(6) ?
C1 C2 . 1.547(5) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 B1 . 1.632(5) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C11 C12 . 1.403(5) ?
C11 C16 . 1.410(5) ?
C12 C13 . 1.381(5) ?
C12 C17 . 1.514(5) ?
C13 C14 . 1.384(5) ?
C13 H13 . 0.95 ?
C14 C15 . 1.379(5) ?
C14 C18 . 1.513(5) ?
C15 C16 . 1.391(5) ?
C15 H15 . 0.95 ?
C16 C19 . 1.506(5) ?
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 . 1.408(5) ?
C21 C22 . 1.417(4) ?
C22 C23 . 1.387(5) ?
C22 C27 . 1.515(5) ?
C23 C24 . 1.383(5) ?
C23 H23 . 0.95 ?
C24 C25 . 1.379(5) ?
C24 C28 . 1.510(5) ?
C25 C26 . 1.393(5) ?
C25 H25 . 0.95 ?
C26 C29 . 1.505(5) ?
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 C31 . 1.642(5) ?
B1 C41 . 1.651(5) ?
B1 H1 . 1.18(3) ?
C31 C36 . 1.384(5) ?
C31 C32 . 1.386(5) ?
F32 C32 . 1.356(4) ?
C32 C33 . 1.370(5) ?
F33 C33 . 1.348(4) ?
C33 C34 . 1.370(6) ?
F34 C34 . 1.342(4) ?
C34 C35 . 1.370(6) ?
F35 C35 . 1.341(4) ?
C35 C36 . 1.376(5) ?
F36 C36 . 1.359(4) ?
C41 C46 . 1.372(5) ?
C41 C42 . 1.378(5) ?
F42 C42 . 1.354(4) ?
C42 C43 . 1.379(5) ?
F43 C43 . 1.340(5) ?
C43 C44 . 1.370(6) ?
F44 C44 . 1.348(4) ?
C44 C45 . 1.367(6) ?
F45 C45 . 1.350(5) ?
C45 C46 . 1.378(5) ?
F46 C46 . 1.376(4) ?
F46 Li1 . 2.051(7) ?
Li1 N1 . 2.002(7) ?
Li1 H1 . 1.90(3) ?
N1 C54 . 1.297(5) ?
N1 C51 . 1.475(5) ?
C51 C52 . 1.502(6) ?
C51 C53 . 1.513(5) ?
C51 H51 . 1.0 ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 C55 . 1.499(6) ?
C54 C56 . 1.502(6) ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C61 C62 . 1.486(10) ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
C62 C63 . 1.459(9) ?
C62 H62A . 0.99 ?
C62 H62B . 0.99 ?
C63 C64 . 1.476(10) ?
C63 H63A . 0.99 ?
C63 H63B . 0.99 ?
C64 C65 . 1.464(11) ?
C64 H64A . 0.99 ?
C64 H64B . 0.99 ?
C65 H65A . 0.98 ?
C65 H65B . 0.98 ?
C65 H65C . 0.98 ?
C61A C62A . 1.469(16) ?
C61A H61D . 0.98 ?
C61A H61E . 0.98 ?
C61A H61F . 0.98 ?
C62A C63A . 1.483(15) ?
C62A H62C . 0.99 ?
C62A H62D . 0.99 ?
C63A C64A . 1.482(15) ?
C63A H63C . 0.99 ?
C63A H63D . 0.99 ?
C64A C65A . 1.485(16) ?
C64A H64C . 0.99 ?
C64A H64D . 0.99 ?
C65A H65D . 0.98 ?
C65A H65E . 0.98 ?
C65A H65F . 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 . . . . 69.1(3) ?
C21 P1 C1 C2 . . . . 179.5(2) ?
Li1 P1 C1 C2 . . . . -59.1(3) ?
P1 C1 C2 B1 . . . . 75.7(3) ?
C1 P1 C11 C12 . . . . -110.5(3) ?
C21 P1 C11 C12 . . . . 131.5(3) ?
Li1 P1 C11 C12 . . . . -2.0(3) ?
C1 P1 C11 C16 . . . . 71.3(3) ?
C21 P1 C11 C16 . . . . -46.6(3) ?
Li1 P1 C11 C16 . . . . 179.9(3) ?
C16 C11 C12 C13 . . . . 0.3(5) ?
P1 C11 C12 C13 . . . . -177.9(3) ?
C16 C11 C12 C17 . . . . -179.6(3) ?
P1 C11 C12 C17 . . . . 2.2(4) ?
C11 C12 C13 C14 . . . . 0.6(5) ?
C17 C12 C13 C14 . . . . -179.5(3) ?
C12 C13 C14 C15 . . . . -0.7(5) ?
C12 C13 C14 C18 . . . . 179.4(4) ?
C13 C14 C15 C16 . . . . 0.0(5) ?
C18 C14 C15 C16 . . . . 179.9(4) ?
C14 C15 C16 C11 . . . . 0.9(5) ?
C14 C15 C16 C19 . . . . -178.7(3) ?
C12 C11 C16 C15 . . . . -1.0(5) ?
P1 C11 C16 C15 . . . . 177.2(3) ?
C12 C11 C16 C19 . . . . 178.6(3) ?
P1 C11 C16 C19 . . . . -3.3(5) ?
C11 P1 C21 C26 . . . . 120.6(3) ?
C1 P1 C21 C26 . . . . 11.5(4) ?
Li1 P1 C21 C26 . . . . -100.2(3) ?
C11 P1 C21 C22 . . . . -61.7(3) ?
C1 P1 C21 C22 . . . . -170.8(2) ?
Li1 P1 C21 C22 . . . . 77.5(3) ?
C26 C21 C22 C23 . . . . -4.8(5) ?
P1 C21 C22 C23 . . . . 177.3(3) ?
C26 C21 C22 C27 . . . . 175.0(4) ?
P1 C21 C22 C27 . . . . -2.9(5) ?
C21 C22 C23 C24 . . . . 1.3(6) ?
C27 C22 C23 C24 . . . . -178.5(4) ?
C22 C23 C24 C25 . . . . 2.6(6) ?
C22 C23 C24 C28 . . . . -177.0(4) ?
C23 C24 C25 C26 . . . . -3.2(6) ?
C28 C24 C25 C26 . . . . 176.5(4) ?
C24 C25 C26 C21 . . . . -0.3(6) ?
C24 C25 C26 C29 . . . . -178.8(4) ?
C22 C21 C26 C25 . . . . 4.3(5) ?
P1 C21 C26 C25 . . . . -178.1(3) ?
C22 C21 C26 C29 . . . . -177.3(3) ?
P1 C21 C26 C29 . . . . 0.3(5) ?
C1 C2 B1 C31 . . . . 177.4(3) ?
C1 C2 B1 C41 . . . . 54.5(4) ?
C2 B1 C31 C36 . . . . -176.3(3) ?
C41 B1 C31 C36 . . . . -53.9(4) ?
C2 B1 C31 C32 . . . . 2.4(5) ?
C41 B1 C31 C32 . . . . 124.8(4) ?
C36 C31 C32 F32 . . . . 179.4(3) ?
B1 C31 C32 F32 . . . . 0.7(6) ?
C36 C31 C32 C33 . . . . 0.1(5) ?
B1 C31 C32 C33 . . . . -178.7(4) ?
F32 C32 C33 F33 . . . . -0.2(6) ?
C31 C32 C33 F33 . . . . 179.2(4) ?
F32 C32 C33 C34 . . . . -179.8(4) ?
C31 C32 C33 C34 . . . . -0.4(6) ?
F33 C33 C34 F34 . . . . 0.7(6) ?
C32 C33 C34 F34 . . . . -179.7(4) ?
F33 C33 C34 C35 . . . . -178.7(4) ?
C32 C33 C34 C35 . . . . 0.9(6) ?
F34 C34 C35 F35 . . . . -0.4(6) ?
C33 C34 C35 F35 . . . . 179.0(4) ?
F34 C34 C35 C36 . . . . 179.5(4) ?
C33 C34 C35 C36 . . . . -1.0(6) ?
F35 C35 C36 F36 . . . . 2.2(6) ?
C34 C35 C36 F36 . . . . -177.7(4) ?
F35 C35 C36 C31 . . . . -179.3(3) ?
C34 C35 C36 C31 . . . . 0.8(6) ?
C32 C31 C36 F36 . . . . 178.2(3) ?
B1 C31 C36 F36 . . . . -3.0(5) ?
C32 C31 C36 C35 . . . . -0.3(5) ?
B1 C31 C36 C35 . . . . 178.6(3) ?
C2 B1 C41 C46 . . . . -98.7(4) ?
C31 B1 C41 C46 . . . . 134.5(3) ?
C2 B1 C41 C42 . . . . 78.9(4) ?
C31 B1 C41 C42 . . . . -47.9(4) ?
C46 C41 C42 F42 . . . . 178.0(3) ?
B1 C41 C42 F42 . . . . 0.2(5) ?
C46 C41 C42 C43 . . . . -2.1(5) ?
B1 C41 C42 C43 . . . . -180.0(3) ?
F42 C42 C43 F43 . . . . 2.0(5) ?
C41 C42 C43 F43 . . . . -177.9(3) ?
F42 C42 C43 C44 . . . . -178.2(3) ?
C41 C42 C43 C44 . . . . 2.0(6) ?
F43 C43 C44 F44 . . . . 0.0(6) ?
C42 C43 C44 F44 . . . . -179.8(3) ?
F43 C43 C44 C45 . . . . 179.9(4) ?
C42 C43 C44 C45 . . . . 0.1(6) ?
F44 C44 C45 F45 . . . . -0.5(6) ?
C43 C44 C45 F45 . . . . 179.6(3) ?
F44 C44 C45 C46 . . . . 178.2(3) ?
C43 C44 C45 C46 . . . . -1.7(6) ?
C42 C41 C46 F46 . . . . -179.3(3) ?
B1 C41 C46 F46 . . . . -1.5(5) ?
C42 C41 C46 C45 . . . . 0.4(5) ?
B1 C41 C46 C45 . . . . 178.2(3) ?
Li1 F46 C46 C41 . . . . 3.7(5) ?
Li1 F46 C46 C45 . . . . -176.0(3) ?
F45 C45 C46 C41 . . . . -179.8(3) ?
C44 C45 C46 C41 . . . . 1.5(6) ?
F45 C45 C46 F46 . . . . -0.1(5) ?
C44 C45 C46 F46 . . . . -178.8(3) ?
C54 N1 C51 C52 . . . . -80.1(5) ?
Li1 N1 C51 C52 . . . . 101.9(4) ?
C54 N1 C51 C53 . . . . 157.3(4) ?
Li1 N1 C51 C53 . . . . -20.7(5) ?
C51 N1 C54 C55 . . . . 178.3(4) ?
Li1 N1 C54 C55 . . . . -3.8(6) ?
C51 N1 C54 C56 . . . . -14.9(7) ?
Li1 N1 C54 C56 . . . . 163.1(4) ?
C61 C62 C63 C64 . . . . -177.1(10) ?
C62 C63 C64 C65 . . . . 172.3(9) ?
C61A C62A C63A C64A . . . . -145.(4) ?
C62A C63A C64A C65A . . . . -161.(3) ?
