#------------------------------------------------------------------------------
#$Date: 2023-04-13 15:19:33 +0300 (Thu, 13 Apr 2023) $
#$Revision: 282621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/80/1568006.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_1568006
loop_
_publ_author_name
'Liu, Wei-Chun'
'Gabbaï, François P.'
_publ_section_title
;
 Placing gold on a π+-surface: ligand design and impact on reactivity
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              277
_journal_page_last               283
_journal_paper_doi               10.1039/D2SC05574K
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C38 H29 N P, B F3.949'
_chemical_formula_sum            'C38 H29 B F4.03 N P'
_chemical_formula_weight         617.92
_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_date             2022-02-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-07-18 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.520(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0075(6)
_cell_length_b                   15.4256(7)
_cell_length_c                   20.8849(16)
_cell_measurement_reflns_used    2135
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      22.439
_cell_measurement_theta_min      2.622
_cell_volume                     2896.4(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19955
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.878
_diffrn_reflns_theta_min         1.954
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0938 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.9347.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       block
_exptl_crystal_F_000             1281
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.149
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6649
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0619
_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)+(0.0586P)²+0.6369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3646
_reflns_number_total             6649
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05574k2.cif
_cod_data_source_block           wei_07_24_2_0m_a
_cod_depositor_comments
'Adding full bibliography for 1568005--1568011.cif.'
_cod_database_code               1568006
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C16(H16),
 C17(H17), C20(H20), C21(H21), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.56734(8) 0.35385(4) 0.25580(4) 0.0243(2) Uani 1 1 d . . . . .
F1 F 0.8399(6) 0.2443(3) 0.57886(18) 0.0421(18) Uani 0.483(8) 1 d . . . A 2
F2 F 0.9352(6) 0.2785(3) 0.5578(2) 0.054(2) Uani 0.499(9) 1 d . . . A 1
F3 F 0.9359(5) 0.3112(2) 0.4943(3) 0.043(2) Uani 0.492(11) 1 d . . . A 2
F4 F 0.8390(11) 0.3069(3) 0.4590(3) 0.069(3) Uani 0.486(11) 1 d . . . A 1
F5 F 0.6976(4) 0.2669(3) 0.4866(2) 0.0363(17) Uani 0.490(9) 1 d . . . A 2
F6 F 0.7290(5) 0.2099(4) 0.5211(3) 0.064(3) Uani 0.499(9) 1 d . . . A 1
F7 F 0.9150(3) 0.17243(13) 0.48412(11) 0.0889(9) Uani 1 1 d . . . . .
N1 N 0.7858(3) 0.47836(14) 0.15954(12) 0.0291(6) Uani 1 1 d . . . . .
C1 C 0.4085(3) 0.55638(16) 0.19119(14) 0.0249(6) Uani 1 1 d . . . . .
H1 H 0.346351 0.560522 0.226196 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3563(3) 0.58476(16) 0.13127(14) 0.0259(6) Uani 1 1 d . . . . .
H2 H 0.258380 0.607404 0.124900 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4479(3) 0.57986(17) 0.08064(14) 0.0281(7) Uani 1 1 d . . . . .
H3 H 0.412084 0.598676 0.039211 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5914(3) 0.54782(16) 0.08966(14) 0.0272(7) Uani 1 1 d . . . . .
H4 H 0.654000 0.546529 0.054698 0.033 Uiso 1 1 calc R U . . .
C5 C 1.0137(3) 0.47949(18) 0.23051(17) 0.0342(8) Uani 1 1 d . . . . .
H5 H 1.073480 0.473542 0.194834 0.041 Uiso 1 1 calc R U . . .
C6 C 1.0796(3) 0.48456(19) 0.29179(17) 0.0402(9) Uani 1 1 d . . . . .
H6 H 1.184759 0.480424 0.298007 0.048 Uiso 1 1 calc R U . . .
C7 C 0.9957(3) 0.4955(2) 0.34403(17) 0.0418(9) Uani 1 1 d . . . . .
H7 H 1.042490 0.501204 0.385837 0.050 Uiso 1 1 calc R U . . .
C8 C 0.8418(3) 0.49814(18) 0.33498(16) 0.0346(8) Uani 1 1 d . . . . .
H8 H 0.783265 0.505509 0.370907 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6053(3) 0.47876(15) 0.26340(13) 0.0210(6) Uani 1 1 d . . . . .
C10 C 0.5513(3) 0.52170(15) 0.20117(14) 0.0223(6) Uani 1 1 d . . . . .
C11 C 0.6445(3) 0.51747(16) 0.14958(14) 0.0251(7) Uani 1 1 d . . . . .
C12 C 0.7727(3) 0.49018(16) 0.27434(15) 0.0255(7) Uani 1 1 d . . . . .
C13 C 0.8583(3) 0.48314(16) 0.22095(15) 0.0275(7) Uani 1 1 d . . . . .
C14 C 0.8749(4) 0.4648(2) 0.10371(17) 0.0427(8) Uani 1 1 d . . . . .
H14A H 0.922972 0.519314 0.092752 0.064 Uiso 1 1 calc R U . . .
H14B H 0.809995 0.445211 0.067162 0.064 Uiso 1 1 calc R U . . .
H14C H 0.951000 0.420702 0.114017 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5192(3) 0.50174(16) 0.32171(14) 0.0241(6) Uani 1 1 d . . . . .
C16 C 0.4997(3) 0.58227(17) 0.34906(14) 0.0256(7) Uani 1 1 d . . . . .
H16 H 0.542049 0.631653 0.330021 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4182(3) 0.59373(17) 0.40486(14) 0.0275(7) Uani 1 1 d . . . . .
H17 H 0.405799 0.650103 0.422055 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3574(3) 0.52280(17) 0.43385(13) 0.0253(6) Uani 1 1 d . . . . .
C19 C 0.3105(3) 0.37259(17) 0.43709(13) 0.0236(6) Uani 1 1 d . . . . .
C20 C 0.3222(3) 0.29014(17) 0.41182(13) 0.0243(6) Uani 1 1 d . . . . .
H20 H 0.276920 0.242410 0.431746 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4015(3) 0.27699(16) 0.35645(13) 0.0219(6) Uani 1 1 d . . . . .
H21 H 0.410047 0.220061 0.339714 0.026 Uiso 1 1 calc R U . . .
C22 C 0.4671(3) 0.34565(15) 0.32604(13) 0.0193(6) Uani 1 1 d . . . . .
C23 C 0.4554(3) 0.42994(16) 0.35136(13) 0.0201(6) Uani 1 1 d . . . . .
C24 C 0.3776(3) 0.44107(16) 0.40600(13) 0.0219(6) Uani 1 1 d . . . . .
C25 C 0.2687(4) 0.50981(19) 0.49218(15) 0.0347(8) Uani 1 1 d . . . . .
H25A H 0.182(3) 0.5443(17) 0.4884(13) 0.027(8) Uiso 1 1 d . . . . .
H25B H 0.327(3) 0.5283(18) 0.5340(15) 0.039(9) Uiso 1 1 d . . . . .
C26 C 0.2335(4) 0.41023(18) 0.49337(15) 0.0315(7) Uani 1 1 d . . . . .
H26A H 0.274(3) 0.387(2) 0.5360(16) 0.047(9) Uiso 1 1 d . . . . .
H26B H 0.127(4) 0.399(2) 0.4894(17) 0.059(11) Uiso 1 1 d . . . . .
C27 C 0.4497(3) 0.32886(16) 0.18624(13) 0.0243(6) Uani 1 1 d . . . . .
C28 C 0.5036(4) 0.33026(17) 0.12493(15) 0.0333(8) Uani 1 1 d . . . . .
H28 H 0.605666 0.342218 0.119767 0.040 Uiso 1 1 calc R U . . .
C29 C 0.4084(4) 0.31421(18) 0.07177(15) 0.0354(8) Uani 1 1 d . . . . .
H29 H 0.445901 0.313278 0.030240 0.042 Uiso 1 1 calc R U . . .
C30 C 0.2592(4) 0.29957(18) 0.07882(15) 0.0333(7) Uani 1 1 d . . . . .
H30 H 0.193883 0.290217 0.042020 0.040 Uiso 1 1 calc R U . . .
C31 C 0.2042(3) 0.29843(18) 0.13940(14) 0.0311(7) Uani 1 1 d . . . . .
H31 H 0.101642 0.287535 0.144043 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2986(3) 0.31314(17) 0.19308(14) 0.0261(7) Uani 1 1 d . . . . .
H32 H 0.260806 0.312563 0.234550 0.031 Uiso 1 1 calc R U . . .
C33 C 0.7330(3) 0.29074(18) 0.26354(19) 0.0405(8) Uani 1 1 d . U . . .
C34 C 0.7922(4) 0.24612(18) 0.2126(2) 0.0506(9) Uani 1 1 d . U . . .
H34 H 0.741620 0.245736 0.171314 0.061 Uiso 1 1 calc R U . . .
C35 C 0.9268(4) 0.2022(2) 0.2236(3) 0.0661(11) Uani 1 1 d . U . . .
H35 H 0.966916 0.170877 0.189472 0.079 Uiso 1 1 calc R U . . .
C36 C 1.0018(4) 0.2035(2) 0.2822(3) 0.0714(12) Uani 1 1 d . U . . .
H36 H 1.094900 0.174764 0.288141 0.086 Uiso 1 1 calc R U . . .
C37 C 0.9439(4) 0.2459(2) 0.3328(2) 0.0660(11) Uani 1 1 d . U . . .
H37 H 0.995755 0.245483 0.373811 0.079 Uiso 1 1 calc R U . . .
C38 C 0.8089(3) 0.2897(2) 0.3239(2) 0.0497(9) Uani 1 1 d . U . . .
H38 H 0.768331 0.318763 0.358948 0.060 Uiso 1 1 calc R U . . .
B1 B 0.8502(4) 0.2455(2) 0.50831(18) 0.0354(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 P1 C9 95.63(12) . . ?
C22 P1 C27 110.51(13) . . ?
C22 P1 C33 110.62(14) . . ?
C27 P1 C9 111.68(12) . . ?
C33 P1 C9 112.88(13) . . ?
C33 P1 C27 114.06(15) . . ?
C11 N1 C14 118.3(3) . . ?
C13 N1 C11 118.4(2) . . ?
C13 N1 C14 119.1(2) . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C10 121.1(3) . . ?
C10 C1 H1 119.5 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C11 120.6(3) . . ?
C11 C4 H4 119.7 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C13 119.9(3) . . ?
C13 C5 H5 120.0 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(3) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 119.6 . . ?
C12 C8 C7 120.8(3) . . ?
C12 C8 H8 119.6 . . ?
C10 C9 P1 108.39(18) . . ?
C10 C9 C12 110.0(2) . . ?
C10 C9 C15 115.6(2) . . ?
C12 C9 P1 106.98(16) . . ?
C12 C9 C15 113.6(2) . . ?
C15 C9 P1 101.45(16) . . ?
C1 C10 C9 122.7(2) . . ?
C1 C10 C11 119.4(3) . . ?
C11 C10 C9 117.5(2) . . ?
C4 C11 N1 122.2(3) . . ?
C4 C11 C10 118.9(3) . . ?
C10 C11 N1 118.8(3) . . ?
C8 C12 C9 122.3(3) . . ?
C8 C12 C13 119.9(3) . . ?
C13 C12 C9 117.5(3) . . ?
C5 C13 N1 122.1(3) . . ?
C12 C13 N1 119.0(2) . . ?
C12 C13 C5 118.9(3) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C9 128.5(2) . . ?
C16 C15 C23 117.3(3) . . ?
C23 C15 C9 114.2(2) . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.3(3) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C24 117.7(3) . . ?
C17 C18 C25 134.6(3) . . ?
C24 C18 C25 107.6(2) . . ?
C20 C19 C24 118.2(3) . . ?
C20 C19 C26 134.2(2) . . ?
C24 C19 C26 107.6(2) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(2) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 P1 133.4(2) . . ?
C21 C22 C23 119.3(2) . . ?
C23 C22 P1 107.34(18) . . ?
C15 C23 C22 121.2(3) . . ?
C24 C23 C15 120.3(2) . . ?
C24 C23 C22 118.5(2) . . ?
C19 C24 C18 114.5(3) . . ?
C23 C24 C18 122.5(2) . . ?
C23 C24 C19 123.0(2) . . ?
C18 C25 H25A 109.4(17) . . ?
C18 C25 H25B 112.1(17) . . ?
C18 C25 C26 105.1(2) . . ?
H25A C25 H25B 107(2) . . ?
C26 C25 H25A 112.9(17) . . ?
C26 C25 H25B 110.5(16) . . ?
C19 C26 C25 105.1(2) . . ?
C19 C26 H26A 112.9(18) . . ?
C19 C26 H26B 111(2) . . ?
C25 C26 H26A 107.5(18) . . ?
C25 C26 H26B 112(2) . . ?
H26A C26 H26B 108(3) . . ?
C28 C27 P1 121.3(2) . . ?
C28 C27 C32 119.5(3) . . ?
C32 C27 P1 119.1(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 119.9(3) . . ?
C31 C32 H32 120.0 . . ?
C34 C33 P1 123.8(3) . . ?
C38 C33 P1 116.7(3) . . ?
C38 C33 C34 119.5(3) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.8(4) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(4) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.5(4) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(4) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0(4) . . ?
C37 C38 H38 120.0 . . ?
F2 B1 F4 108.7(5) . . ?
F2 B1 F7 110.9(3) . . ?
F3 B1 F1 107.7(4) . . ?
F3 B1 F5 108.0(4) . . ?
F3 B1 F7 106.3(4) . . ?
F5 B1 F1 101.3(4) . . ?
F6 B1 F2 117.3(5) . . ?
F6 B1 F4 115.2(6) . . ?
F6 B1 F7 96.5(3) . . ?
F7 B1 F1 114.1(3) . . ?
F7 B1 F4 107.3(3) . . ?
F7 B1 F5 118.9(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C9 1.962(2) . ?
P1 C22 1.773(3) . ?
P1 C27 1.787(3) . ?
P1 C33 1.781(3) . ?
F1 B1 1.482(5) . ?
F2 B1 1.348(5) . ?
F3 B1 1.319(5) . ?
F4 B1 1.398(5) . ?
F5 B1 1.459(5) . ?
F6 B1 1.265(5) . ?
F7 B1 1.379(4) . ?
N1 C11 1.412(3) . ?
N1 C13 1.405(4) . ?
N1 C14 1.470(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(4) . ?
C1 C10 1.396(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C11 1.393(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(5) . ?
C5 C13 1.403(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(4) . ?
C8 H8 0.9500 . ?
C8 C12 1.382(4) . ?
C9 C10 1.512(4) . ?
C9 C12 1.522(4) . ?
C9 C15 1.525(4) . ?
C10 C11 1.408(4) . ?
C12 C13 1.398(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.383(4) . ?
C15 C23 1.409(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.426(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(4) . ?
C18 C24 1.405(4) . ?
C18 C25 1.511(4) . ?
C19 C20 1.384(4) . ?
C19 C24 1.397(4) . ?
C19 C26 1.516(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.411(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C22 C23 1.410(3) . ?
C23 C24 1.386(4) . ?
C25 H25A 0.94(3) . ?
C25 H25B 1.03(3) . ?
C25 C26 1.569(4) . ?
C26 H26A 1.01(3) . ?
C26 H26B 0.97(4) . ?
C27 C28 1.397(4) . ?
C27 C32 1.398(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(5) . ?
C33 C38 1.397(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.362(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(4) . ?
C38 H38 0.9500 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C9 C10 C1 92.8(3) . . . . ?
P1 C9 C10 C11 -80.1(2) . . . . ?
P1 C9 C12 C8 -95.1(3) . . . . ?
P1 C9 C12 C13 78.2(3) . . . . ?
P1 C9 C15 C16 -177.3(2) . . . . ?
P1 C9 C15 C23 4.3(3) . . . . ?
P1 C22 C23 C15 -0.8(3) . . . . ?
P1 C22 C23 C24 178.4(2) . . . . ?
P1 C27 C28 C29 -177.3(2) . . . . ?
P1 C27 C32 C31 176.4(2) . . . . ?
P1 C33 C34 C35 176.8(2) . . . . ?
P1 C33 C38 C37 -176.2(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C1 C10 C11 N1 -176.9(2) . . . . ?
C1 C10 C11 C4 -0.3(4) . . . . ?
C2 C1 C10 C9 -171.4(2) . . . . ?
C2 C1 C10 C11 1.5(4) . . . . ?
C2 C3 C4 C11 1.9(4) . . . . ?
C3 C4 C11 N1 175.1(2) . . . . ?
C3 C4 C11 C10 -1.4(4) . . . . ?
C5 C6 C7 C8 2.5(5) . . . . ?
C6 C5 C13 N1 179.9(2) . . . . ?
C6 C5 C13 C12 -1.3(4) . . . . ?
C6 C7 C8 C12 -0.2(4) . . . . ?
C7 C8 C12 C9 170.3(3) . . . . ?
C7 C8 C12 C13 -2.8(4) . . . . ?
C8 C12 C13 N1 -177.7(2) . . . . ?
C8 C12 C13 C5 3.5(4) . . . . ?
C9 P1 C22 C21 -178.7(3) . . . . ?
C9 P1 C22 C23 2.97(19) . . . . ?
C9 P1 C27 C28 75.3(2) . . . . ?
C9 P1 C27 C32 -100.5(2) . . . . ?
C9 P1 C33 C34 -109.5(3) . . . . ?
C9 P1 C33 C38 67.9(3) . . . . ?
C9 C10 C11 N1 -3.7(4) . . . . ?
C9 C10 C11 C4 173.0(2) . . . . ?
C9 C12 C13 N1 8.9(3) . . . . ?
C9 C12 C13 C5 -170.0(2) . . . . ?
C9 C15 C16 C17 -178.6(3) . . . . ?
C9 C15 C23 C22 -2.7(4) . . . . ?
C9 C15 C23 C24 178.1(2) . . . . ?
C10 C1 C2 C3 -1.0(4) . . . . ?
C10 C9 C12 C8 147.4(2) . . . . ?
C10 C9 C12 C13 -39.3(3) . . . . ?
C10 C9 C15 C16 -60.3(4) . . . . ?
C10 C9 C15 C23 121.3(2) . . . . ?
C11 N1 C13 C5 -153.6(2) . . . . ?
C11 N1 C13 C12 27.6(3) . . . . ?
C12 C9 C10 C1 -150.5(2) . . . . ?
C12 C9 C10 C11 36.5(3) . . . . ?
C12 C9 C15 C16 68.3(3) . . . . ?
C12 C9 C15 C23 -110.2(3) . . . . ?
C13 N1 C11 C4 153.1(3) . . . . ?
C13 N1 C11 C10 -30.4(3) . . . . ?
C13 C5 C6 C7 -1.7(4) . . . . ?
C14 N1 C11 C4 -3.8(4) . . . . ?
C14 N1 C11 C10 172.7(2) . . . . ?
C14 N1 C13 C5 3.1(4) . . . . ?
C14 N1 C13 C12 -175.7(2) . . . . ?
C15 C9 C10 C1 -20.2(3) . . . . ?
C15 C9 C10 C11 166.8(2) . . . . ?
C15 C9 C12 C8 16.0(3) . . . . ?
C15 C9 C12 C13 -170.7(2) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C15 C23 C24 C18 0.6(4) . . . . ?
C15 C23 C24 C19 179.2(2) . . . . ?
C16 C15 C23 C22 178.7(2) . . . . ?
C16 C15 C23 C24 -0.5(4) . . . . ?
C16 C17 C18 C24 -0.8(4) . . . . ?
C16 C17 C18 C25 179.0(3) . . . . ?
C17 C18 C24 C19 -178.7(2) . . . . ?
C17 C18 C24 C23 0.0(4) . . . . ?
C17 C18 C25 C26 177.9(3) . . . . ?
C18 C25 C26 C19 2.4(3) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C20 C19 C24 C18 178.6(2) . . . . ?
C20 C19 C24 C23 -0.2(4) . . . . ?
C20 C19 C26 C25 -179.6(3) . . . . ?
C20 C21 C22 P1 -177.5(2) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C21 C22 C23 C15 -179.4(2) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 P1 C27 C28 -179.5(2) . . . . ?
C22 P1 C27 C32 4.6(2) . . . . ?
C22 P1 C33 C34 144.7(2) . . . . ?
C22 P1 C33 C38 -37.9(3) . . . . ?
C22 C23 C24 C18 -178.6(2) . . . . ?
C22 C23 C24 C19 0.0(4) . . . . ?
C23 C15 C16 C17 -0.2(4) . . . . ?
C24 C18 C25 C26 -2.3(3) . . . . ?
C24 C19 C20 C21 0.5(4) . . . . ?
C24 C19 C26 C25 -1.6(3) . . . . ?
C25 C18 C24 C19 1.4(3) . . . . ?
C25 C18 C24 C23 -179.8(3) . . . . ?
C26 C19 C20 C21 178.4(3) . . . . ?
C26 C19 C24 C18 0.1(3) . . . . ?
C26 C19 C24 C23 -178.6(3) . . . . ?
C27 P1 C22 C21 65.6(3) . . . . ?
C27 P1 C22 C23 -112.70(19) . . . . ?
C27 P1 C33 C34 19.4(3) . . . . ?
C27 P1 C33 C38 -163.2(2) . . . . ?
C27 C28 C29 C30 2.1(4) . . . . ?
C28 C27 C32 C31 0.5(4) . . . . ?
C28 C29 C30 C31 -1.8(4) . . . . ?
C29 C30 C31 C32 0.9(4) . . . . ?
C30 C31 C32 C27 -0.2(4) . . . . ?
C32 C27 C28 C29 -1.5(4) . . . . ?
C33 P1 C22 C21 -61.7(3) . . . . ?
C33 P1 C22 C23 120.0(2) . . . . ?
C33 P1 C27 C28 -54.2(3) . . . . ?
C33 P1 C27 C32 130.0(2) . . . . ?
C33 C34 C35 C36 -1.2(5) . . . . ?
C34 C33 C38 C37 1.3(4) . . . . ?
C34 C35 C36 C37 2.1(5) . . . . ?
C35 C36 C37 C38 -1.4(5) . . . . ?
C36 C37 C38 C33 -0.4(5) . . . . ?
C38 C33 C34 C35 -0.6(4) . . . . ?
