#------------------------------------------------------------------------------
#$Date: 2021-07-05 21:13:41 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/81/7158106.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_7158106
loop_
_publ_author_name
'Li, Jun'
'Daniliuc, Constantin G.'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Formation of amidino-borate derivatives by a multi-component reaction.
;
_journal_issue                   25
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5551
_journal_page_last               5554
_journal_paper_doi               10.1039/d1ob00775k
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C56 H56 B F9 N3 P'
_chemical_formula_weight         983.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'APEX3 v2016.1-0'
_audit_update_record
;
2021-02-23 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.9690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5769(2)
_cell_length_b                   17.0284(4)
_cell_length_c                   23.6162(5)
_cell_measurement_reflns_used    11776
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     5274.62(19)
_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  0.078
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43845
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.08
_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'
_exptl_absorpt_coefficient_mu    0.123
_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            yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         9214
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0482P)²+4.8955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                6297
_reflns_number_total             9214
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00775k2.cif
_cod_data_source_block           erk9338
_cod_depositor_comments
'Adding full bibliography for 7158104--7158107.cif.'
_cod_database_code               7158106
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.17722(6) 0.18365(5) 0.24341(4) 0.0448(2) Uani d . . . 1.0 . .
C C1 0.0512(2) 0.23333(18) 0.21648(13) 0.0436(7) Uani d . . . 1.0 . .
H H1A 0.0604 0.2909 0.215 0.052 Uiso calc U . R 1.0 . .
H H1B 0.0165 0.2147 0.1766 0.052 Uiso calc U . R 1.0 . .
C C2 -0.0104(2) 0.21313(18) 0.25863(13) 0.0420(7) Uani d . . . 1.0 . .
H H2 -0.0033 0.1599 0.2711 0.05 Uiso calc U . R 1.0 . .
C C3 -0.0731(2) 0.25404(16) 0.28235(12) 0.0360(6) Uani d . . . 1.0 . .
C C4 -0.1272(2) 0.22103(17) 0.32522(12) 0.0360(6) Uani d . . . 1.0 . .
C C5 -0.1708(2) 0.35829(16) 0.30139(11) 0.0337(6) Uani d . . . 1.0 . .
N N1 -0.11115(18) 0.14853(14) 0.33793(11) 0.0405(6) Uani d . . . 1.0 . .
N N2 -0.20697(18) 0.43118(14) 0.29281(11) 0.0384(6) Uani d . . . 1.0 . .
H H2A -0.186(2) 0.4594(19) 0.2673(14) 0.052(10) Uiso d . . . 1.0 . .
N N3 -0.10610(17) 0.33398(13) 0.27037(10) 0.0352(5) Uani d . . . 1.0 . .
C C11 0.2637(2) 0.20977(18) 0.19734(14) 0.0458(8) Uani d . . . 1.0 . .
C C12 0.3650(2) 0.18466(19) 0.22096(15) 0.0502(8) Uani d . . . 1.0 . .
C C13 0.4390(3) 0.2014(2) 0.19162(18) 0.0622(10) Uani d . . . 1.0 . .
H H13 0.5074 0.1858 0.2087 0.075 Uiso calc U . R 1.0 . .
C C14 0.4164(3) 0.2399(2) 0.13863(18) 0.0637(10) Uani d . . . 1.0 . .
C C15 0.3166(3) 0.2612(2) 0.11441(16) 0.0568(9) Uani d . . . 1.0 . .
H H15 0.2997 0.2865 0.0773 0.068 Uiso calc U . R 1.0 . .
C C16 0.2394(2) 0.24712(19) 0.14225(14) 0.0482(8) Uani d . . . 1.0 . .
C C17 0.3990(3) 0.1396(2) 0.27805(16) 0.0605(10) Uani d . . . 1.0 . .
H H17A 0.4657 0.1158 0.2808 0.091 Uiso calc U . R 1.0 . .
H H17B 0.3492 0.0984 0.2792 0.091 Uiso calc U . R 1.0 . .
H H17C 0.404 0.1756 0.311 0.091 Uiso calc U . R 1.0 . .
C C18 0.4989(3) 0.2584(3) 0.1073(2) 0.0955(16) Uani d . . . 1.0 . .
H H18A 0.5368 0.3052 0.1248 0.143 Uiso calc U . R 1.0 . .
H H18B 0.4671 0.2682 0.0656 0.143 Uiso calc U . R 1.0 . .
H H18C 0.5458 0.2138 0.1112 0.143 Uiso calc U . R 1.0 . .
C C19 0.1344(3) 0.2758(2) 0.11032(15) 0.0591(9) Uani d . . . 1.0 . .
H H19A 0.1364 0.2975 0.0722 0.089 Uiso calc U . R 1.0 . .
H H19B 0.1124 0.3167 0.1337 0.089 Uiso calc U . R 1.0 . .
H H19C 0.0862 0.2319 0.1044 0.089 Uiso calc U . R 1.0 . .
C C21 0.2289(2) 0.24112(19) 0.31076(13) 0.0451(7) Uani d . . . 1.0 . .
C C22 0.2338(3) 0.2038(2) 0.36492(15) 0.0550(9) Uani d . . . 1.0 . .
C C23 0.2762(3) 0.2436(3) 0.41694(16) 0.0669(10) Uani d . . . 1.0 . .
H H23 0.2795 0.2179 0.4531 0.08 Uiso calc U . R 1.0 . .
C C24 0.3135(3) 0.3186(3) 0.41800(15) 0.0675(11) Uani d . . . 1.0 . .
C C25 0.3070(3) 0.3553(2) 0.36496(15) 0.0571(9) Uani d . . . 1.0 . .
H H25 0.3318 0.4075 0.3652 0.068 Uiso calc U . R 1.0 . .
C C26 0.2655(2) 0.31889(19) 0.31113(13) 0.0457(8) Uani d . . . 1.0 . .
C C27 0.1947(3) 0.1216(2) 0.36906(18) 0.0779(12) Uani d . . . 1.0 . .
H H27A 0.2187 0.1027 0.4095 0.117 Uiso calc U . R 1.0 . .
H H27B 0.2199 0.0868 0.3429 0.117 Uiso calc U . R 1.0 . .
H H27C 0.12 0.122 0.3575 0.117 Uiso calc U . R 1.0 . .
C C28 0.3630(4) 0.3614(3) 0.47464(18) 0.1058(18) Uani d . . . 1.0 . .
H H28A 0.4362 0.3496 0.4862 0.159 Uiso calc U . R 1.0 . .
H H28B 0.3318 0.3439 0.5056 0.159 Uiso calc U . R 1.0 . .
H H28C 0.353 0.4181 0.4687 0.159 Uiso calc U . R 1.0 . .
C C29 0.2639(3) 0.36610(19) 0.25707(14) 0.0531(8) Uani d . . . 1.0 . .
H H29A 0.2713 0.422 0.2672 0.08 Uiso calc U . R 1.0 . .
H H29B 0.199 0.3576 0.2278 0.08 Uiso calc U . R 1.0 . .
H H29C 0.3202 0.3495 0.241 0.08 Uiso calc U . R 1.0 . .
B B1 -0.2007(3) 0.28848(19) 0.34046(15) 0.0360(7) Uani d . . . 1.0 . .
H H1 -0.2801(19) 0.2738(14) 0.3144(11) 0.029(7) Uiso d . . . 1.0 . .
C C31 -0.1970(2) 0.31057(15) 0.40844(12) 0.0364(6) Uani d . . . 1.0 . .
C C32 -0.1112(2) 0.34238(17) 0.44932(12) 0.0397(7) Uani d . . . 1.0 . .
C C33 -0.1166(3) 0.37273(18) 0.50330(13) 0.0472(8) Uani d . . . 1.0 . .
H H33 -0.0572 0.3944 0.529 0.057 Uiso calc U . R 1.0 . .
C C34 -0.2060(3) 0.37175(18) 0.51970(13) 0.0480(8) Uani d . . . 1.0 . .
C C35 -0.2905(3) 0.33553(17) 0.48360(14) 0.0471(8) Uani d . . . 1.0 . .
H H35 -0.3519 0.3317 0.4957 0.057 Uiso calc U . R 1.0 . .
C C36 -0.2859(2) 0.30460(16) 0.42967(13) 0.0398(7) Uani d . . . 1.0 . .
C C37 -0.0048(2) 0.34574(18) 0.44113(13) 0.0439(7) Uani d . . D 1.0 . .
F F1 0.06098(19) 0.3083(2) 0.48368(12) 0.0720(11) Uani d U P D 0.834(6) A 1
F F2 0.00847(19) 0.3172(3) 0.39203(12) 0.0751(13) Uani d U P D 0.834(6) A 1
F F3 0.0314(2) 0.41940(15) 0.44495(19) 0.0829(13) Uani d U P D 0.834(6) A 1
F F1A 0.0651(10) 0.3742(12) 0.4828(5) 0.072(5) Uani d U P D 0.166(6) A 2
F F2A 0.0294(11) 0.2736(7) 0.4343(10) 0.084(6) Uani d U P D 0.166(6) A 2
F F3A -0.0024(9) 0.3843(11) 0.3935(6) 0.066(5) Uani d U P D 0.166(6) A 2
C C38 -0.2106(3) 0.4092(2) 0.57637(16) 0.0627(10) Uani d . . D 1.0 . .
F F4 -0.1299(7) 0.3874(6) 0.6205(3) 0.077(2) Uani d U P D 0.77(3) B 1
F F5 -0.2935(5) 0.3891(6) 0.5936(3) 0.077(2) Uani d U P D 0.77(3) B 1
F F6 -0.2065(10) 0.4871(3) 0.5743(5) 0.078(2) Uani d U P D 0.77(3) B 1
F F4A -0.156(2) 0.377(2) 0.6250(11) 0.086(8) Uani d U P D 0.23(3) B 2
F F5A -0.3091(11) 0.421(2) 0.5778(15) 0.101(7) Uani d U P D 0.23(3) B 2
F F6A -0.176(3) 0.4835(11) 0.5779(19) 0.081(8) Uani d U P D 0.23(3) B 2
C C39 -0.3805(2) 0.26152(18) 0.39656(14) 0.0436(7) Uani d . . . 1.0 . .
F F7 -0.36021(13) 0.18992(10) 0.37978(8) 0.0531(5) Uani d . . . 1.0 . .
F F8 -0.44623(14) 0.25045(12) 0.43021(9) 0.0627(5) Uani d . . . 1.0 . .
F F9 -0.43458(13) 0.29865(11) 0.34864(9) 0.0583(5) Uani d . . . 1.0 . .
C C41 -0.1678(2) 0.10289(17) 0.36818(14) 0.0420(7) Uani d . . . 1.0 . .
C C42 -0.1306(3) 0.08406(18) 0.42781(15) 0.0501(8) Uani d . . . 1.0 . .
C C43 -0.1826(3) 0.0285(2) 0.45212(18) 0.0638(10) Uani d . . . 1.0 . .
H H43 -0.1584 0.0154 0.4924 0.077 Uiso calc U . R 1.0 . .
C C44 -0.2685(4) -0.0077(2) 0.4186(2) 0.0770(12) Uani d . . . 1.0 . .
H H44 -0.303 -0.0457 0.4359 0.092 Uiso calc U . R 1.0 . .
C C45 -0.3045(3) 0.0107(2) 0.3605(2) 0.0663(11) Uani d . . . 1.0 . .
H H45 -0.3639 -0.0148 0.3378 0.08 Uiso calc U . R 1.0 . .
C C46 -0.2559(3) 0.06598(18) 0.33416(16) 0.0510(8) Uani d . . . 1.0 . .
C C47 -0.0359(3) 0.1235(2) 0.46425(15) 0.0617(9) Uani d . . . 1.0 . .
H H47A 0.0108 0.1343 0.4398 0.093 Uiso calc U . R 1.0 . .
H H47B -0.0024 0.0889 0.4967 0.093 Uiso calc U . R 1.0 . .
H H47C -0.0546 0.173 0.48 0.093 Uiso calc U . R 1.0 . .
C C48 -0.2948(3) 0.0866(2) 0.27029(16) 0.0619(10) Uani d . . . 1.0 . .
H H48A -0.3541 0.0539 0.2525 0.093 Uiso calc U . R 1.0 . .
H H48B -0.241 0.0773 0.2503 0.093 Uiso calc U . R 1.0 . .
H H48C -0.3146 0.1421 0.2665 0.093 Uiso calc U . R 1.0 . .
C C51 -0.2856(2) 0.46186(16) 0.31843(13) 0.0399(7) Uani d . . . 1.0 . .
C C52 -0.2565(3) 0.51105(17) 0.36688(13) 0.0476(8) Uani d . . . 1.0 . .
C C53 -0.3337(4) 0.5362(2) 0.39175(17) 0.0666(11) Uani d . . . 1.0 . .
H H53 -0.3168 0.5688 0.4255 0.08 Uiso calc U . R 1.0 . .
C C54 -0.4332(3) 0.5148(2) 0.3686(2) 0.0728(12) Uani d . . . 1.0 . .
H H54 -0.4841 0.5316 0.387 0.087 Uiso calc U . R 1.0 . .
C C55 -0.4595(3) 0.4695(2) 0.31923(18) 0.0619(10) Uani d . . . 1.0 . .
H H55 -0.529 0.4561 0.3032 0.074 Uiso calc U . R 1.0 . .
C C56 -0.3865(2) 0.44273(18) 0.29203(14) 0.0461(8) Uani d . . . 1.0 . .
C C57 -0.1495(3) 0.5389(2) 0.39064(16) 0.0642(10) Uani d . . . 1.0 . .
H H57A -0.103 0.4939 0.3965 0.096 Uiso calc U . R 1.0 . .
H H57B -0.1434 0.5655 0.4282 0.096 Uiso calc U . R 1.0 . .
H H57C -0.1319 0.5756 0.3628 0.096 Uiso calc U . R 1.0 . .
C C58 -0.4173(3) 0.3955(2) 0.23663(15) 0.0593(9) Uani d . . . 1.0 . .
H H58A -0.4917 0.3902 0.2248 0.089 Uiso calc U . R 1.0 . .
H H58B -0.386 0.3433 0.2434 0.089 Uiso calc U . R 1.0 . .
H H58C -0.3943 0.4222 0.2056 0.089 Uiso calc U . R 1.0 . .
C C61 -0.0862(2) 0.37766(16) 0.22185(12) 0.0368(7) Uani d . . . 1.0 . .
C C62 -0.0099(2) 0.43532(17) 0.23360(13) 0.0426(7) Uani d . . . 1.0 . .
C C63 0.0114(3) 0.47255(19) 0.18588(15) 0.0516(8) Uani d . . . 1.0 . .
H H63 0.0635 0.5113 0.1921 0.062 Uiso calc U . R 1.0 . .
C C64 -0.0425(3) 0.4538(2) 0.12915(16) 0.0586(9) Uani d . . . 1.0 . .
H H64 -0.0268 0.4796 0.0969 0.07 Uiso calc U . R 1.0 . .
C C65 -0.1182(3) 0.3982(2) 0.11916(14) 0.0534(8) Uani d . . . 1.0 . .
H H65 -0.1545 0.3861 0.08 0.064 Uiso calc U . R 1.0 . .
C C66 -0.1427(2) 0.35907(17) 0.16558(13) 0.0424(7) Uani d . . . 1.0 . .
C C67 0.0504(3) 0.4546(2) 0.29466(14) 0.0531(8) Uani d . . . 1.0 . .
H H67A 0.1035 0.4929 0.2931 0.08 Uiso calc U . R 1.0 . .
H H67B 0.0822 0.4067 0.3141 0.08 Uiso calc U . R 1.0 . .
H H67C 0.005 0.4768 0.3167 0.08 Uiso calc U . R 1.0 . .
C C68 -0.2250(3) 0.2984(2) 0.15436(15) 0.0561(9) Uani d . . . 1.0 . .
H H68A -0.195 0.2468 0.1666 0.084 Uiso calc U . R 1.0 . .
H H68B -0.2594 0.2972 0.1124 0.084 Uiso calc U . R 1.0 . .
H H68C -0.2745 0.3114 0.1767 0.084 Uiso calc U . R 1.0 . .
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'
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
C21 P1 C11 . . 102.82(14) ?
C21 P1 C1 . . 99.45(14) ?
C11 P1 C1 . . 110.84(14) ?
C2 C1 P1 . . 106.9(2) ?
C2 C1 H1A . . 110.4 ?
P1 C1 H1A . . 110.4 ?
C2 C1 H1B . . 110.4 ?
P1 C1 H1B . . 110.4 ?
H1A C1 H1B . . 108.6 ?
C3 C2 C1 . . 133.5(3) ?
C3 C2 H2 . . 113.3 ?
C1 C2 H2 . . 113.3 ?
C2 C3 N3 . . 127.8(3) ?
C2 C3 C4 . . 124.4(3) ?
N3 C3 C4 . . 107.7(2) ?
N1 C4 C3 . . 115.9(3) ?
N1 C4 B1 . . 135.3(3) ?
C3 C4 B1 . . 108.6(2) ?
N2 C5 N3 . . 118.1(3) ?
N2 C5 B1 . . 129.4(3) ?
N3 C5 B1 . . 112.3(2) ?
C4 N1 C41 . . 124.7(2) ?
C5 N2 C51 . . 123.6(3) ?
C5 N2 H2A . . 116.(2) ?
C51 N2 H2A . . 120.(2) ?
C5 N3 C3 . . 113.4(2) ?
C5 N3 C61 . . 123.6(2) ?
C3 N3 C61 . . 122.0(2) ?
C16 C11 C12 . . 118.3(3) ?
C16 C11 P1 . . 128.3(2) ?
C12 C11 P1 . . 113.4(3) ?
C13 C12 C11 . . 119.8(3) ?
C13 C12 C17 . . 117.0(3) ?
C11 C12 C17 . . 123.2(3) ?
C14 C13 C12 . . 122.1(3) ?
C14 C13 H13 . . 118.9 ?
C12 C13 H13 . . 118.9 ?
C13 C14 C15 . . 117.9(3) ?
C13 C14 C18 . . 121.4(4) ?
C15 C14 C18 . . 120.7(4) ?
C14 C15 C16 . . 122.6(4) ?
C14 C15 H15 . . 118.7 ?
C16 C15 H15 . . 118.7 ?
C15 C16 C11 . . 119.2(3) ?
C15 C16 C19 . . 115.9(3) ?
C11 C16 C19 . . 124.9(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 ?
C22 C21 C26 . . 118.7(3) ?
C22 C21 P1 . . 117.4(3) ?
C26 C21 P1 . . 123.8(2) ?
C23 C22 C21 . . 119.5(3) ?
C23 C22 C27 . . 117.8(3) ?
C21 C22 C27 . . 122.7(3) ?
C24 C23 C22 . . 122.4(4) ?
C24 C23 H23 . . 118.8 ?
C22 C23 H23 . . 118.8 ?
C23 C24 C25 . . 117.9(3) ?
C23 C24 C28 . . 122.7(4) ?
C25 C24 C28 . . 119.4(4) ?
C24 C25 C26 . . 122.7(4) ?
C24 C25 H25 . . 118.6 ?
C26 C25 H25 . . 118.6 ?
C25 C26 C21 . . 118.7(3) ?
C25 C26 C29 . . 116.7(3) ?
C21 C26 C29 . . 124.6(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 ?
C5 B1 C4 . . 97.7(2) ?
C5 B1 C31 . . 116.2(2) ?
C4 B1 C31 . . 121.0(2) ?
C5 B1 H1 . . 101.4(12) ?
C4 B1 H1 . . 106.3(12) ?
C31 B1 H1 . . 111.7(12) ?
C32 C31 C36 . . 114.2(3) ?
C32 C31 B1 . . 124.6(2) ?
C36 C31 B1 . . 121.0(3) ?
C33 C32 C31 . . 122.6(3) ?
C33 C32 C37 . . 112.4(3) ?
C31 C32 C37 . . 125.0(3) ?
C34 C33 C32 . . 120.9(3) ?
C34 C33 H33 . . 119.5 ?
C32 C33 H33 . . 119.5 ?
C33 C34 C35 . . 119.1(3) ?
C33 C34 C38 . . 119.5(3) ?
C35 C34 C38 . . 121.4(3) ?
C34 C35 C36 . . 120.4(3) ?
C34 C35 H35 . . 119.8 ?
C36 C35 H35 . . 119.8 ?
C35 C36 C31 . . 122.4(3) ?
C35 C36 C39 . . 115.1(3) ?
C31 C36 C39 . . 122.4(3) ?
F1A C37 F3A . . 107.1(10) ?
F2 C37 F1 . . 105.8(3) ?
F1A C37 F2A . . 103.3(11) ?
F3A C37 F2A . . 105.7(11) ?
F2 C37 F3 . . 105.9(3) ?
F1 C37 F3 . . 103.6(3) ?
F1A C37 C32 . . 117.6(7) ?
F3A C37 C32 . . 111.5(6) ?
F2 C37 C32 . . 117.0(3) ?
F1 C37 C32 . . 111.5(3) ?
F2A C37 C32 . . 110.8(7) ?
F3 C37 C32 . . 111.9(3) ?
F6 C38 F5 . . 108.2(5) ?
F4A C38 F6A . . 104.5(18) ?
F6 C38 F4 . . 105.6(6) ?
F5 C38 F4 . . 105.9(5) ?
F4A C38 F5A . . 112.1(16) ?
F6A C38 F5A . . 101.9(15) ?
F4A C38 C34 . . 117.3(18) ?
F6 C38 C34 . . 112.4(6) ?
F5 C38 C34 . . 113.3(4) ?
F6A C38 C34 . . 109.(2) ?
F4 C38 C34 . . 111.0(5) ?
F5A C38 C34 . . 110.5(10) ?
F7 C39 F9 . . 106.9(2) ?
F7 C39 F8 . . 105.4(2) ?
F9 C39 F8 . . 105.1(2) ?
F7 C39 C36 . . 112.7(2) ?
F9 C39 C36 . . 114.6(2) ?
F8 C39 C36 . . 111.4(3) ?
C42 C41 C46 . . 120.2(3) ?
C42 C41 N1 . . 122.1(3) ?
C46 C41 N1 . . 116.9(3) ?
C43 C42 C41 . . 118.7(3) ?
C43 C42 C47 . . 121.1(3) ?
C41 C42 C47 . . 120.2(3) ?
C44 C43 C42 . . 120.9(4) ?
C44 C43 H43 . . 119.5 ?
C42 C43 H43 . . 119.5 ?
C45 C44 C43 . . 120.3(4) ?
C45 C44 H44 . . 119.9 ?
C43 C44 H44 . . 119.9 ?
C44 C45 C46 . . 121.2(4) ?
C44 C45 H45 . . 119.4 ?
C46 C45 H45 . . 119.4 ?
C45 C46 C41 . . 118.7(3) ?
C45 C46 C48 . . 121.6(3) ?
C41 C46 C48 . . 119.7(3) ?
C42 C47 H47A . . 109.5 ?
C42 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C42 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C46 C48 H48A . . 109.5 ?
C46 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C46 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C56 C51 C52 . . 123.2(3) ?
C56 C51 N2 . . 118.3(3) ?
C52 C51 N2 . . 118.5(3) ?
C51 C52 C53 . . 116.6(3) ?
C51 C52 C57 . . 122.8(3) ?
C53 C52 C57 . . 120.5(3) ?
C54 C53 C52 . . 121.5(4) ?
C54 C53 H53 . . 119.3 ?
C52 C53 H53 . . 119.3 ?
C55 C54 C53 . . 120.2(3) ?
C55 C54 H54 . . 119.9 ?
C53 C54 H54 . . 119.9 ?
C54 C55 C56 . . 121.3(4) ?
C54 C55 H55 . . 119.4 ?
C56 C55 H55 . . 119.4 ?
C51 C56 C55 . . 117.0(3) ?
C51 C56 C58 . . 122.5(3) ?
C55 C56 C58 . . 120.5(3) ?
C52 C57 H57A . . 109.5 ?
C52 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C52 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C56 C58 H58A . . 109.5 ?
C56 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C56 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C66 C61 C62 . . 123.1(3) ?
C66 C61 N3 . . 118.0(2) ?
C62 C61 N3 . . 118.8(3) ?
C63 C62 C61 . . 117.3(3) ?
C63 C62 C67 . . 120.3(3) ?
C61 C62 C67 . . 122.4(3) ?
C62 C63 C64 . . 120.7(3) ?
C62 C63 H63 . . 119.7 ?
C64 C63 H63 . . 119.7 ?
C65 C64 C63 . . 120.6(3) ?
C65 C64 H64 . . 119.7 ?
C63 C64 H64 . . 119.7 ?
C64 C65 C66 . . 121.0(3) ?
C64 C65 H65 . . 119.5 ?
C66 C65 H65 . . 119.5 ?
C61 C66 C65 . . 117.3(3) ?
C61 C66 C68 . . 122.0(3) ?
C65 C66 C68 . . 120.7(3) ?
C62 C67 H67A . . 109.5 ?
C62 C67 H67B . . 109.5 ?
H67A C67 H67B . . 109.5 ?
C62 C67 H67C . . 109.5 ?
H67A C67 H67C . . 109.5 ?
H67B C67 H67C . . 109.5 ?
C66 C68 H68A . . 109.5 ?
C66 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C66 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 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 C21 . 1.845(3) ?
P1 C11 . 1.849(3) ?
P1 C1 . 1.867(3) ?
C1 C2 . 1.496(4) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C3 . 1.330(4) ?
C2 H2 . 0.95 ?
C3 N3 . 1.438(3) ?
C3 C4 . 1.505(4) ?
C4 N1 . 1.276(3) ?
C4 B1 . 1.621(4) ?
C5 N2 . 1.331(4) ?
C5 N3 . 1.346(3) ?
C5 B1 . 1.619(4) ?
N1 C41 . 1.410(4) ?
N2 C51 . 1.453(4) ?
N2 H2A . 0.87(3) ?
N3 C61 . 1.449(3) ?
C11 C16 . 1.409(5) ?
C11 C12 . 1.410(4) ?
C12 C13 . 1.390(5) ?
C12 C17 . 1.516(5) ?
C13 C14 . 1.375(5) ?
C13 H13 . 0.95 ?
C14 C15 . 1.377(5) ?
C14 C18 . 1.527(5) ?
C15 C16 . 1.395(4) ?
C15 H15 . 0.95 ?
C16 C19 . 1.512(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 C22 . 1.414(4) ?
C21 C26 . 1.414(4) ?
C22 C23 . 1.391(5) ?
C22 C27 . 1.509(5) ?
C23 C24 . 1.372(6) ?
C23 H23 . 0.95 ?
C24 C25 . 1.382(5) ?
C24 C28 . 1.519(5) ?
C25 C26 . 1.396(4) ?
C25 H25 . 0.95 ?
C26 C29 . 1.504(4) ?
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 . 1.637(4) ?
B1 H1 . 1.12(3) ?
C31 C32 . 1.414(4) ?
C31 C36 . 1.425(4) ?
C32 C33 . 1.395(4) ?
C32 C37 . 1.508(4) ?
C33 C34 . 1.366(4) ?
C33 H33 . 0.95 ?
C34 C35 . 1.385(4) ?
C34 C38 . 1.498(5) ?
C35 C36 . 1.394(4) ?
C35 H35 . 0.95 ?
C36 C39 . 1.509(4) ?
C37 F1A . 1.275(10) ?
C37 F3A . 1.311(10) ?
C37 F2 . 1.312(4) ?
C37 F1 . 1.323(4) ?
C37 F2A . 1.337(10) ?
C37 F3 . 1.342(4) ?
C38 F4A . 1.316(14) ?
C38 F6 . 1.330(6) ?
C38 F5 . 1.336(6) ?
C38 F6A . 1.347(13) ?
C38 F4 . 1.354(6) ?
C38 F5A . 1.361(13) ?
C39 F7 . 1.332(3) ?
C39 F9 . 1.338(4) ?
C39 F8 . 1.353(3) ?
C41 C42 . 1.405(4) ?
C41 C46 . 1.405(4) ?
C42 C43 . 1.390(5) ?
C42 C47 . 1.507(5) ?
C43 C44 . 1.375(6) ?
C43 H43 . 0.95 ?
C44 C45 . 1.369(6) ?
C44 H44 . 0.95 ?
C45 C46 . 1.386(5) ?
C45 H45 . 0.95 ?
C46 C48 . 1.505(5) ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C51 C56 . 1.389(4) ?
C51 C52 . 1.390(4) ?
C52 C53 . 1.394(5) ?
C52 C57 . 1.493(5) ?
C53 C54 . 1.369(6) ?
C53 H53 . 0.95 ?
C54 C55 . 1.367(6) ?
C54 H54 . 0.95 ?
C55 C56 . 1.390(4) ?
C55 H55 . 0.95 ?
C56 C58 . 1.500(5) ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C61 C66 . 1.389(4) ?
C61 C62 . 1.402(4) ?
C62 C63 . 1.387(4) ?
C62 C67 . 1.499(4) ?
C63 C64 . 1.388(5) ?
C63 H63 . 0.95 ?
C64 C65 . 1.373(5) ?
C64 H64 . 0.95 ?
C65 C66 . 1.394(4) ?
C65 H65 . 0.95 ?
C66 C68 . 1.494(4) ?
C67 H67A . 0.98 ?
C67 H67B . 0.98 ?
C67 H67C . 0.98 ?
C68 H68A . 0.98 ?
C68 H68B . 0.98 ?
C68 H68C . 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
C21 P1 C1 C2 . . . . -68.5(2) ?
C11 P1 C1 C2 . . . . -176.2(2) ?
P1 C1 C2 C3 . . . . 139.0(3) ?
C1 C2 C3 N3 . . . . 4.3(5) ?
C1 C2 C3 C4 . . . . -179.3(3) ?
C2 C3 C4 N1 . . . . -1.1(4) ?
N3 C3 C4 N1 . . . . 175.9(2) ?
C2 C3 C4 B1 . . . . -176.9(3) ?
N3 C3 C4 B1 . . . . 0.1(3) ?
C3 C4 N1 C41 . . . . -167.8(3) ?
B1 C4 N1 C41 . . . . 6.6(5) ?
N3 C5 N2 C51 . . . . 173.0(3) ?
B1 C5 N2 C51 . . . . -0.7(4) ?
N2 C5 N3 C3 . . . . -179.0(2) ?
B1 C5 N3 C3 . . . . -4.3(3) ?
N2 C5 N3 C61 . . . . -10.1(4) ?
B1 C5 N3 C61 . . . . 164.6(2) ?
C2 C3 N3 C5 . . . . 179.4(3) ?
C4 C3 N3 C5 . . . . 2.6(3) ?
C2 C3 N3 C61 . . . . 10.4(4) ?
C4 C3 N3 C61 . . . . -166.5(2) ?
C21 P1 C11 C16 . . . . -118.5(3) ?
C1 P1 C11 C16 . . . . -13.0(3) ?
C21 P1 C11 C12 . . . . 64.7(3) ?
C1 P1 C11 C12 . . . . 170.1(2) ?
C16 C11 C12 C13 . . . . 4.0(5) ?
P1 C11 C12 C13 . . . . -178.8(2) ?
C16 C11 C12 C17 . . . . -176.3(3) ?
P1 C11 C12 C17 . . . . 0.9(4) ?
C11 C12 C13 C14 . . . . -2.3(5) ?
C17 C12 C13 C14 . . . . 178.0(3) ?
C12 C13 C14 C15 . . . . -0.6(5) ?
C12 C13 C14 C18 . . . . 179.5(3) ?
C13 C14 C15 C16 . . . . 1.8(5) ?
C18 C14 C15 C16 . . . . -178.4(3) ?
C14 C15 C16 C11 . . . . 0.1(5) ?
C14 C15 C16 C19 . . . . 178.7(3) ?
C12 C11 C16 C15 . . . . -3.0(4) ?
P1 C11 C16 C15 . . . . -179.6(2) ?
C12 C11 C16 C19 . . . . 178.6(3) ?
P1 C11 C16 C19 . . . . 1.9(5) ?
C11 P1 C21 C22 . . . . -138.6(2) ?
C1 P1 C21 C22 . . . . 107.4(2) ?
C11 P1 C21 C26 . . . . 39.9(3) ?
C1 P1 C21 C26 . . . . -74.2(3) ?
C26 C21 C22 C23 . . . . -1.3(5) ?
P1 C21 C22 C23 . . . . 177.3(3) ?
C26 C21 C22 C27 . . . . 178.7(3) ?
P1 C21 C22 C27 . . . . -2.8(4) ?
C21 C22 C23 C24 . . . . 0.3(5) ?
C27 C22 C23 C24 . . . . -179.7(4) ?
C22 C23 C24 C25 . . . . 0.8(6) ?
C22 C23 C24 C28 . . . . -178.0(4) ?
C23 C24 C25 C26 . . . . -0.8(5) ?
C28 C24 C25 C26 . . . . 177.9(4) ?
C24 C25 C26 C21 . . . . -0.2(5) ?
C24 C25 C26 C29 . . . . -179.8(3) ?
C22 C21 C26 C25 . . . . 1.2(4) ?
P1 C21 C26 C25 . . . . -177.2(2) ?
C22 C21 C26 C29 . . . . -179.2(3) ?
P1 C21 C26 C29 . . . . 2.4(4) ?
N2 C5 B1 C4 . . . . 177.8(3) ?
N3 C5 B1 C4 . . . . 3.8(3) ?
N2 C5 B1 C31 . . . . -51.9(4) ?
N3 C5 B1 C31 . . . . 134.1(3) ?
N1 C4 B1 C5 . . . . -176.8(3) ?
C3 C4 B1 C5 . . . . -2.2(3) ?
N1 C4 B1 C31 . . . . 56.2(5) ?
C3 C4 B1 C31 . . . . -129.2(3) ?
C5 B1 C31 C32 . . . . -54.7(4) ?
C4 B1 C31 C32 . . . . 63.4(4) ?
C5 B1 C31 C36 . . . . 120.0(3) ?
C4 B1 C31 C36 . . . . -121.8(3) ?
C36 C31 C32 C33 . . . . -6.4(4) ?
B1 C31 C32 C33 . . . . 168.7(3) ?
C36 C31 C32 C37 . . . . 171.9(3) ?
B1 C31 C32 C37 . . . . -13.0(4) ?
C31 C32 C33 C34 . . . . 1.2(5) ?
C37 C32 C33 C34 . . . . -177.3(3) ?
C32 C33 C34 C35 . . . . 4.1(5) ?
C32 C33 C34 C38 . . . . -176.3(3) ?
C33 C34 C35 C36 . . . . -3.7(5) ?
C38 C34 C35 C36 . . . . 176.7(3) ?
C34 C35 C36 C31 . . . . -1.9(5) ?
C34 C35 C36 C39 . . . . 175.7(3) ?
C32 C31 C36 C35 . . . . 6.7(4) ?
B1 C31 C36 C35 . . . . -168.6(3) ?
C32 C31 C36 C39 . . . . -170.7(3) ?
B1 C31 C36 C39 . . . . 14.0(4) ?
C33 C32 C37 F1A . . . . 0.4(11) ?
C31 C32 C37 F1A . . . . -178.0(11) ?
C33 C32 C37 F3A . . . . -123.8(10) ?
C31 C32 C37 F3A . . . . 57.8(10) ?
C33 C32 C37 F2 . . . . 178.8(3) ?
C31 C32 C37 F2 . . . . 0.4(5) ?
C33 C32 C37 F1 . . . . 56.8(4) ?
C31 C32 C37 F1 . . . . -121.6(3) ?
C33 C32 C37 F2A . . . . 118.8(10) ?
C31 C32 C37 F2A . . . . -59.6(11) ?
C33 C32 C37 F3 . . . . -58.7(4) ?
C31 C32 C37 F3 . . . . 122.9(4) ?
C33 C34 C38 F4A . . . . -65.8(19) ?
C35 C34 C38 F4A . . . . 113.8(19) ?
C33 C34 C38 F6 . . . . 71.2(7) ?
C35 C34 C38 F6 . . . . -109.2(7) ?
C33 C34 C38 F5 . . . . -165.7(6) ?
C35 C34 C38 F5 . . . . 13.8(7) ?
C33 C34 C38 F6A . . . . 52.8(17) ?
C35 C34 C38 F6A . . . . -127.6(17) ?
C33 C34 C38 F4 . . . . -46.8(7) ?
C35 C34 C38 F4 . . . . 132.8(6) ?
C33 C34 C38 F5A . . . . 164.(2) ?
C35 C34 C38 F5A . . . . -16.(2) ?
C35 C36 C39 F7 . . . . -128.0(3) ?
C31 C36 C39 F7 . . . . 49.6(4) ?
C35 C36 C39 F9 . . . . 109.4(3) ?
C31 C36 C39 F9 . . . . -73.0(4) ?
C35 C36 C39 F8 . . . . -9.8(4) ?
C31 C36 C39 F8 . . . . 167.8(3) ?
C4 N1 C41 C42 . . . . -102.4(4) ?
C4 N1 C41 C46 . . . . 87.8(4) ?
C46 C41 C42 C43 . . . . 0.0(4) ?
N1 C41 C42 C43 . . . . -169.5(3) ?
C46 C41 C42 C47 . . . . 179.9(3) ?
N1 C41 C42 C47 . . . . 10.4(4) ?
C41 C42 C43 C44 . . . . 0.3(5) ?
C47 C42 C43 C44 . . . . -179.6(3) ?
C42 C43 C44 C45 . . . . -0.2(6) ?
C43 C44 C45 C46 . . . . -0.2(6) ?
C44 C45 C46 C41 . . . . 0.4(5) ?
C44 C45 C46 C48 . . . . 180.0(3) ?
C42 C41 C46 C45 . . . . -0.3(4) ?
N1 C41 C46 C45 . . . . 169.7(3) ?
C42 C41 C46 C48 . . . . -179.9(3) ?
N1 C41 C46 C48 . . . . -9.9(4) ?
C5 N2 C51 C56 . . . . -79.8(4) ?
C5 N2 C51 C52 . . . . 102.4(3) ?
C56 C51 C52 C53 . . . . 5.2(5) ?
N2 C51 C52 C53 . . . . -177.1(3) ?
C56 C51 C52 C57 . . . . -172.5(3) ?
N2 C51 C52 C57 . . . . 5.2(4) ?
C51 C52 C53 C54 . . . . -1.5(5) ?
C57 C52 C53 C54 . . . . 176.3(3) ?
C52 C53 C54 C55 . . . . -1.7(6) ?
C53 C54 C55 C56 . . . . 1.3(6) ?
C52 C51 C56 C55 . . . . -5.5(5) ?
N2 C51 C56 C55 . . . . 176.8(3) ?
C52 C51 C56 C58 . . . . 174.4(3) ?
N2 C51 C56 C58 . . . . -3.3(4) ?
C54 C55 C56 C51 . . . . 2.1(5) ?
C54 C55 C56 C58 . . . . -177.8(3) ?
C5 N3 C61 C66 . . . . -94.2(3) ?
C3 N3 C61 C66 . . . . 73.8(3) ?
C5 N3 C61 C62 . . . . 87.0(3) ?
C3 N3 C61 C62 . . . . -105.0(3) ?
C66 C61 C62 C63 . . . . -2.6(4) ?
N3 C61 C62 C63 . . . . 176.1(3) ?
C66 C61 C62 C67 . . . . 180.0(3) ?
N3 C61 C62 C67 . . . . -1.3(4) ?
C61 C62 C63 C64 . . . . 1.1(5) ?
C67 C62 C63 C64 . . . . 178.5(3) ?
C62 C63 C64 C65 . . . . 0.2(5) ?
C63 C64 C65 C66 . . . . -0.2(5) ?
C62 C61 C66 C65 . . . . 2.7(4) ?
N3 C61 C66 C65 . . . . -176.1(3) ?
C62 C61 C66 C68 . . . . -178.8(3) ?
N3 C61 C66 C68 . . . . 2.4(4) ?
C64 C65 C66 C61 . . . . -1.2(5) ?
C64 C65 C66 C68 . . . . -179.7(3) ?
