#------------------------------------------------------------------------------
#$Date: 2022-08-20 02:03:15 +0300 (Sat, 20 Aug 2022) $
#$Revision: 277330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/10/7711027.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_7711027
loop_
_publ_author_name
'Ruiz, Javier'
'Mateo, María A.'
_publ_section_title
;
 First synthesis of an isocyanide-functionalized imidazolium salt and
 transition metal complexes thereof
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02119F
_journal_year                    2022
_chemical_formula_moiety         '2(C11 H10 Au Cl N3), 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C25 H26 Au2 Cl2 F12 N6 O P2'
_chemical_formula_weight         1181.29
_chemical_name_common            MAM-320
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-06-14 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                105.187(2)
_cell_angle_beta                 94.022(2)
_cell_angle_gamma                102.576(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7732(5)
_cell_length_b                   13.7109(9)
_cell_length_c                   17.3515(11)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.7944
_cell_measurement_theta_min      2.4539
_cell_volume                     1725.93(19)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker APEX3 software'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'ORTEP 2014.1 (Farrugia, 2012)'
_computing_publication_material  'IUCr Journals printCIF'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON-III C14'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64396
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    8.836
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.023
_refine_diff_density_max         3.785
_refine_diff_density_min         -1.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         8568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0283P)²+12.4682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                6700
_reflns_number_total             8568
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02119f2.cif
_cod_data_source_block           19RPA002
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7711027
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
Cl Cl1 0.3621(3) 0.65950(14) 0.03162(12) 0.0424(4) Uani d . . . 1 . .
Au Au1 0.35942(4) 0.51284(2) 0.06788(2) 0.03651(8) Uani d . . . 1 . .
C C1 0.3441(9) 0.3854(6) 0.1006(4) 0.0360(15) Uani d . . . 1 . .
N N2 0.3337(8) 0.3125(5) 0.1186(4) 0.0363(13) Uani d . . . 1 . .
N N1 0.2787(8) -0.0428(4) 0.2231(4) 0.0350(13) Uani d . . . 1 . .
C C2 0.2447(10) -0.0471(6) 0.2963(5) 0.0387(16) Uani d . . . 1 . .
H H2 0.22611 0.009144 0.337547 0.046 Uiso calc U . R 1 . .
N N3 0.2406(8) -0.1408(5) 0.3029(4) 0.0404(14) Uani d . . . 1 . .
C C4 0.2775(10) -0.1991(6) 0.2315(5) 0.0425(17) Uani d . . . 1 . .
H H4 0.285673 -0.269472 0.219778 0.051 Uiso calc U . R 1 . .
C C5 0.2998(10) -0.1392(5) 0.1814(5) 0.0401(16) Uani d . . . 1 . .
H H5 0.325252 -0.159203 0.127607 0.048 Uiso calc U . R 1 . .
C C6 0.2163(13) -0.1724(7) 0.3773(6) 0.055(2) Uani d . . . 1 . .
H H6A 0.122787 -0.23719 0.365094 0.083 Uiso calc U . R 1 . .
H H6B 0.181891 -0.117458 0.417329 0.083 Uiso calc U . R 1 . .
H H6C 0.327983 -0.183584 0.398932 0.083 Uiso calc U . R 1 . .
C C11 0.3194(9) 0.2219(5) 0.1443(5) 0.0348(15) Uani d . . . 1 . .
C C12 0.2048(10) 0.2057(6) 0.1997(5) 0.0385(16) Uani d . . . 1 . .
H H12 0.136776 0.254252 0.219811 0.046 Uiso calc U . R 1 . .
C C13 0.1918(10) 0.1174(6) 0.2249(5) 0.0389(16) Uani d . . . 1 . .
H H13 0.114519 0.104609 0.263136 0.047 Uiso calc U . R 1 . .
C C14 0.2913(9) 0.0475(5) 0.1945(4) 0.0338(14) Uani d . . . 1 . .
C C15 0.4045(9) 0.0646(5) 0.1392(4) 0.0360(15) Uani d . . . 1 . .
H H15 0.472886 0.016118 0.119377 0.043 Uiso calc U . R 1 . .
C C16 0.4187(9) 0.1523(5) 0.1126(4) 0.0350(15) Uani d . . . 1 . .
H H16 0.494539 0.164465 0.073752 0.042 Uiso calc U . R 1 . .
Cl Cl21 0.8531(2) 1.17533(14) 0.03138(11) 0.0398(4) Uani d . . . 1 . .
Au Au21 0.85151(4) 1.02340(2) 0.05953(2) 0.03492(8) Uani d . . . 1 . .
C C21 0.8424(9) 0.8962(6) 0.0900(4) 0.0366(15) Uani d . . . 1 . .
N N22 0.8371(8) 0.8247(4) 0.1116(4) 0.0361(13) Uani d . . . 1 . .
N N21 0.8027(8) 0.4903(4) 0.2390(4) 0.0367(13) Uani d . . . 1 . .
C C22 0.8077(9) 0.4985(5) 0.3176(5) 0.0374(15) Uani d . . . 1 . .
H H22 0.82197 0.56135 0.359464 0.045 Uiso calc U . R 1 . .
N N23 0.7894(8) 0.4042(5) 0.3273(4) 0.0392(14) Uani d . . . 1 . .
C C24 0.7731(10) 0.3337(6) 0.2526(5) 0.0434(18) Uani d . . . 1 . .
H H24 0.758196 0.260557 0.242252 0.052 Uiso calc U . R 1 . .
C C25 0.7818(9) 0.3863(5) 0.1969(5) 0.0385(16) Uani d . . . 1 . .
H H25 0.775045 0.357979 0.14031 0.046 Uiso calc U . R 1 . .
C C26 0.7972(12) 0.3832(7) 0.4064(5) 0.051(2) Uani d . . . 1 . .
H H26A 0.711897 0.317339 0.402553 0.076 Uiso calc U . R 1 . .
H H26B 0.767547 0.439982 0.446474 0.076 Uiso calc U . R 1 . .
H H26C 0.917525 0.378169 0.422809 0.076 Uiso calc U . R 1 . .
C C31 0.8301(9) 0.7404(5) 0.1430(4) 0.0333(14) Uani d . . . 1 . .
C C32 0.7502(10) 0.7412(6) 0.2115(5) 0.0412(17) Uani d . . . 1 . .
H H32 0.701806 0.797606 0.236495 0.049 Uiso calc U . R 1 . .
C C33 0.7423(10) 0.6574(6) 0.2433(5) 0.0401(16) Uani d . . . 1 . .
H H33 0.688032 0.655748 0.290431 0.048 Uiso calc U . R 1 . .
C C34 0.8144(10) 0.5761(6) 0.2053(5) 0.0370(15) Uani d . . . 1 . .
C C35 0.8939(10) 0.5765(5) 0.1370(4) 0.0370(15) Uani d . . . 1 . .
H H35 0.943016 0.520354 0.112145 0.044 Uiso calc U . R 1 . .
C C36 0.9018(9) 0.6594(5) 0.1048(4) 0.0353(15) Uani d . . . 1 . .
H H36 0.95551 0.660695 0.057472 0.042 Uiso calc U . R 1 . .
P P1 0.7498(3) 0.06149(16) 0.34287(13) 0.0417(4) Uani d . . . 1 . .
F F1 0.7082(9) 0.0161(5) 0.2478(3) 0.0790(18) Uani d . . . 1 . .
F F2 0.9066(6) 0.0039(4) 0.3419(4) 0.0633(15) Uani d . . . 1 . .
F F3 0.7881(9) 0.1051(6) 0.4360(3) 0.089(2) Uani d . . . 1 . .
F F4 0.5909(6) 0.1196(4) 0.3413(3) 0.0537(12) Uani d . . . 1 . .
F F5 0.6143(7) -0.0399(4) 0.3493(4) 0.0782(19) Uani d . . . 1 . .
F F6 0.8855(7) 0.1604(4) 0.3335(4) 0.0776(19) Uani d . . . 1 . .
P P11 0.3105(3) 0.53884(16) 0.34214(13) 0.0414(4) Uani d . . . 1 . .
F F11 0.4331(6) 0.4908(4) 0.2799(3) 0.0572(13) Uani d . . . 1 . .
F F12 0.4469(6) 0.6515(4) 0.3626(3) 0.0529(12) Uani d . . . 1 . .
F F13 0.1890(7) 0.5863(4) 0.4042(3) 0.0616(14) Uani d . . . 1 . .
F F14 0.1737(6) 0.4269(4) 0.3209(3) 0.0549(12) Uani d . . . 1 . .
F F15 0.2031(7) 0.5652(4) 0.2713(3) 0.0615(14) Uani d . . . 1 . .
F F16 0.4193(8) 0.5138(4) 0.4124(3) 0.0678(15) Uani d . . . 1 . .
O O40 0.8572(9) 0.7060(5) 0.4451(5) 0.075(2) Uani d . . . 1 . .
C C41 0.7800(11) 0.7564(6) 0.4913(5) 0.0484(19) Uani d . . . 1 . .
C C42 0.7659(16) 0.8615(8) 0.4847(7) 0.076(3) Uani d . . . 1 . .
H H42A 0.781254 0.865385 0.42994 0.114 Uiso calc U . R 1 . .
H H42B 0.858624 0.915878 0.52333 0.114 Uiso calc U . R 1 . .
H H42C 0.64867 0.871865 0.496599 0.114 Uiso calc U . R 1 . .
C C43 0.6953(15) 0.7191(9) 0.5551(7) 0.075(3) Uani d . . . 1 . .
H H43A 0.568487 0.687558 0.5363 0.113 Uiso calc U . R 1 . .
H H43B 0.709164 0.777863 0.603408 0.113 Uiso calc U . R 1 . .
H H43C 0.751964 0.666953 0.56788 0.113 Uiso calc U . R 1 . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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
C1 Au1 Cl1 . . 177.0(2) ?
C1 Au1 Au1 . 2_665 101.4(2) ?
Cl1 Au1 Au1 . 2_665 81.20(5) ?
N2 C1 Au1 . . 179.2(7) ?
C1 N2 C11 . . 177.9(8) ?
C2 N1 C5 . . 107.7(6) ?
C2 N1 C14 . . 125.0(6) ?
C5 N1 C14 . . 127.3(6) ?
N3 C2 N1 . . 109.8(7) ?
N3 C2 H2 . . 125.1 ?
N1 C2 H2 . . 125.1 ?
C2 N3 C4 . . 107.8(6) ?
C2 N3 C6 . . 124.9(7) ?
C4 N3 C6 . . 127.1(7) ?
C5 C4 N3 . . 107.9(7) ?
C5 C4 H4 . . 126.0 ?
N3 C4 H4 . . 126.0 ?
C4 C5 N1 . . 106.8(7) ?
C4 C5 H5 . . 126.6 ?
N1 C5 H5 . . 126.6 ?
N3 C6 H6A . . 109.5 ?
N3 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
N3 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C12 C11 C16 . . 122.5(6) ?
C12 C11 N2 . . 118.5(6) ?
C16 C11 N2 . . 119.0(6) ?
C13 C12 C11 . . 118.4(6) ?
C13 C12 H12 . . 120.8 ?
C11 C12 H12 . . 120.8 ?
C12 C13 C14 . . 119.9(7) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C15 C14 C13 . . 121.1(6) ?
C15 C14 N1 . . 120.0(6) ?
C13 C14 N1 . . 118.9(6) ?
C14 C15 C16 . . 120.0(6) ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C15 C16 C11 . . 118.1(7) ?
C15 C16 H16 . . 120.9 ?
C11 C16 H16 . . 120.9 ?
C21 Au21 Cl21 . . 176.1(2) ?
C21 Au21 Au21 . 2_775 92.0(2) ?
Cl21 Au21 Au21 . 2_775 91.69(5) ?
N22 C21 Au21 . . 176.7(7) ?
C21 N22 C31 . . 176.4(8) ?
C22 N21 C25 . . 108.8(6) ?
C22 N21 C34 . . 124.5(6) ?
C25 N21 C34 . . 126.7(6) ?
N23 C22 N21 . . 108.6(6) ?
N23 C22 H22 . . 125.7 ?
N21 C22 H22 . . 125.7 ?
C22 N23 C24 . . 108.4(6) ?
C22 N23 C26 . . 124.1(7) ?
C24 N23 C26 . . 127.4(6) ?
C25 C24 N23 . . 108.2(7) ?
C25 C24 H24 . . 125.9 ?
N23 C24 H24 . . 125.9 ?
C24 C25 N21 . . 106.1(7) ?
C24 C25 H25 . . 127.0 ?
N21 C25 H25 . . 127.0 ?
N23 C26 H26A . . 109.5 ?
N23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
N23 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C32 C31 C36 . . 122.4(6) ?
C32 C31 N22 . . 118.0(6) ?
C36 C31 N22 . . 119.7(6) ?
C31 C32 C33 . . 118.4(7) ?
C31 C32 H32 . . 120.8 ?
C33 C32 H32 . . 120.8 ?
C32 C33 C34 . . 119.4(7) ?
C32 C33 H33 . . 120.3 ?
C34 C33 H33 . . 120.3 ?
C35 C34 C33 . . 121.5(7) ?
C35 C34 N21 . . 120.4(6) ?
C33 C34 N21 . . 118.1(7) ?
C34 C35 C36 . . 119.5(7) ?
C34 C35 H35 . . 120.2 ?
C36 C35 H35 . . 120.2 ?
C35 C36 C31 . . 118.8(7) ?
C35 C36 H36 . . 120.6 ?
C31 C36 H36 . . 120.6 ?
F3 P1 F6 . . 90.7(4) ?
F3 P1 F1 . . 179.2(4) ?
F6 P1 F1 . . 90.0(4) ?
F3 P1 F5 . . 91.2(4) ?
F6 P1 F5 . . 178.0(4) ?
F1 P1 F5 . . 88.2(4) ?
F3 P1 F2 . . 91.1(4) ?
F6 P1 F2 . . 89.4(3) ?
F1 P1 F2 . . 89.2(3) ?
F5 P1 F2 . . 89.9(3) ?
F3 P1 F4 . . 90.4(3) ?
F6 P1 F4 . . 90.1(3) ?
F1 P1 F4 . . 89.3(3) ?
F5 P1 F4 . . 90.6(3) ?
F2 P1 F4 . . 178.4(3) ?
F13 P11 F16 . . 89.9(3) ?
F13 P11 F11 . . 179.7(3) ?
F16 P11 F11 . . 89.9(3) ?
F13 P11 F15 . . 90.4(3) ?
F16 P11 F15 . . 179.2(3) ?
F11 P11 F15 . . 89.8(3) ?
F13 P11 F14 . . 90.1(3) ?
F16 P11 F14 . . 91.1(3) ?
F11 P11 F14 . . 89.8(3) ?
F15 P11 F14 . . 89.6(3) ?
F13 P11 F12 . . 90.0(3) ?
F16 P11 F12 . . 89.5(3) ?
F11 P11 F12 . . 90.1(3) ?
F15 P11 F12 . . 89.8(3) ?
F14 P11 F12 . . 179.4(3) ?
O40 C41 C43 . . 122.6(9) ?
O40 C41 C42 . . 119.7(9) ?
C43 C41 C42 . . 117.7(9) ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 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
Cl1 Au1 . 2.2552(17) ?
Au1 C1 . 1.957(7) ?
Au1 Au1 2_665 3.3276(6) ?
C1 N2 . 1.111(9) ?
N2 C11 . 1.411(8) ?
N1 C2 . 1.327(9) ?
N1 C5 . 1.381(9) ?
N1 C14 . 1.438(8) ?
C2 N3 . 1.313(9) ?
C2 H2 . 0.95 ?
N3 C4 . 1.374(10) ?
N3 C6 . 1.477(10) ?
C4 C5 . 1.339(10) ?
C4 H4 . 0.95 ?
C5 H5 . 0.95 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C11 C12 . 1.383(10) ?
C11 C16 . 1.383(9) ?
C12 C13 . 1.378(10) ?
C12 H12 . 0.95 ?
C13 C14 . 1.382(10) ?
C13 H13 . 0.95 ?
C14 C15 . 1.377(10) ?
C15 C16 . 1.383(9) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
Cl21 Au21 . 2.2585(17) ?
Au21 C21 . 1.939(7) ?
Au21 Au21 2_775 3.2601(6) ?
C21 N22 . 1.132(9) ?
N22 C31 . 1.393(8) ?
N21 C22 . 1.335(9) ?
N21 C25 . 1.390(9) ?
N21 C34 . 1.433(9) ?
C22 N23 . 1.326(9) ?
C22 H22 . 0.95 ?
N23 C24 . 1.378(10) ?
N23 C26 . 1.474(10) ?
C24 C25 . 1.346(11) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C31 C32 . 1.379(10) ?
C31 C36 . 1.386(9) ?
C32 C33 . 1.389(10) ?
C32 H32 . 0.95 ?
C33 C34 . 1.390(10) ?
C33 H33 . 0.95 ?
C34 C35 . 1.374(10) ?
C35 C36 . 1.383(9) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
P1 F3 . 1.552(6) ?
P1 F6 . 1.579(5) ?
P1 F1 . 1.585(6) ?
P1 F5 . 1.586(5) ?
P1 F2 . 1.588(5) ?
P1 F4 . 1.611(5) ?
P11 F13 . 1.587(5) ?
P11 F16 . 1.588(5) ?
P11 F11 . 1.598(5) ?
P11 F15 . 1.599(5) ?
P11 F14 . 1.600(5) ?
P11 F12 . 1.608(5) ?
O40 C41 . 1.200(10) ?
C41 C43 . 1.473(13) ?
C41 C42 . 1.502(12) ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 F2 1_455 0.95 2.48 2.971(9) 112.4 ?
C22 H22 O40 . 0.95 2.09 3.040(10) 175.6 ?
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
C5 N1 C2 N3 . . . . -0.9(8) ?
C14 N1 C2 N3 . . . . 179.4(6) ?
N1 C2 N3 C4 . . . . 1.4(9) ?
N1 C2 N3 C6 . . . . 176.4(7) ?
C2 N3 C4 C5 . . . . -1.3(9) ?
C6 N3 C4 C5 . . . . -176.2(7) ?
N3 C4 C5 N1 . . . . 0.8(8) ?
C2 N1 C5 C4 . . . . 0.0(8) ?
C14 N1 C5 C4 . . . . 179.7(7) ?
C16 C11 C12 C13 . . . . 1.0(12) ?
N2 C11 C12 C13 . . . . -179.7(7) ?
C11 C12 C13 C14 . . . . -0.3(12) ?
C12 C13 C14 C15 . . . . 0.2(12) ?
C12 C13 C14 N1 . . . . 178.5(7) ?
C2 N1 C14 C15 . . . . 148.3(7) ?
C5 N1 C14 C15 . . . . -31.4(11) ?
C2 N1 C14 C13 . . . . -30.1(10) ?
C5 N1 C14 C13 . . . . 150.3(7) ?
C13 C14 C15 C16 . . . . -0.7(11) ?
N1 C14 C15 C16 . . . . -179.0(6) ?
C14 C15 C16 C11 . . . . 1.2(11) ?
C12 C11 C16 C15 . . . . -1.4(11) ?
N2 C11 C16 C15 . . . . 179.3(6) ?
C25 N21 C22 N23 . . . . -0.5(8) ?
C34 N21 C22 N23 . . . . 178.6(6) ?
N21 C22 N23 C24 . . . . 0.3(8) ?
N21 C22 N23 C26 . . . . 176.9(7) ?
C22 N23 C24 C25 . . . . 0.1(9) ?
C26 N23 C24 C25 . . . . -176.4(7) ?
N23 C24 C25 N21 . . . . -0.4(8) ?
C22 N21 C25 C24 . . . . 0.5(8) ?
C34 N21 C25 C24 . . . . -178.5(7) ?
C36 C31 C32 C33 . . . . 0.1(12) ?
N22 C31 C32 C33 . . . . 179.9(7) ?
C31 C32 C33 C34 . . . . 0.0(12) ?
C32 C33 C34 C35 . . . . 0.1(12) ?
C32 C33 C34 N21 . . . . -179.4(7) ?
C22 N21 C34 C35 . . . . 147.7(7) ?
C25 N21 C34 C35 . . . . -33.4(11) ?
C22 N21 C34 C33 . . . . -32.8(10) ?
C25 N21 C34 C33 . . . . 146.1(7) ?
C33 C34 C35 C36 . . . . -0.3(11) ?
N21 C34 C35 C36 . . . . 179.2(7) ?
C34 C35 C36 C31 . . . . 0.5(11) ?
C32 C31 C36 C35 . . . . -0.4(11) ?
N22 C31 C36 C35 . . . . 179.9(7) ?
