#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/61/7106116.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_7106116
loop_
_publ_author_name
'Gregory S. Day'
'Baofei Pan'
'Daniel L. Kellenberger'
'Bruce M. Foxman'
'Christine M. Thomas'
_publ_section_title
;
 Guilty as charged: non-innocent behavior by a pincer ligand featuring a
 central cationic phosphenium donor
;
_journal_name_full               Chem.Commun.
_journal_page_first              3634
_journal_paper_doi               10.1039/c0cc05739h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C38 H32 F6 N2 P4'
_chemical_formula_sum            'C38 H32 F6 N2 P4'
_chemical_formula_weight         754.57
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-07-14
_audit_creation_method           CRYSTALS_ver_14.01
_cell_angle_alpha                90
_cell_angle_beta                 115.9030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0011(5)
_cell_length_b                   24.3395(6)
_cell_length_c                   16.1163(4)
_cell_measurement_reflns_used    8050
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     7057.5(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            76651
_diffrn_reflns_theta_full        29.991
_diffrn_reflns_theta_max         29.991
_diffrn_reflns_theta_min         1.407
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.735
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.246
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9854
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         10272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.0156004
_refine_ls_shift/su_mean         0.0021714
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
2.21 2.85 0.726
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1062
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1062
_reflns_limit_h_max              25
_reflns_limit_h_min              -28
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                9399
_reflns_number_total             10272
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.95
_oxford_diffrn_Wilson_scale      246.26
_oxford_refine_ls_r_factor_ref   0.0502
_oxford_refine_ls_scale          0.052107(5)
_oxford_reflns_number_all        10272
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'GDAY2_0m in C2/c'
_cod_data_source_file            c0cc05739h.txt
_cod_data_source_block           4+
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

data name '_diffrn_measurement_device-type' was replaced with
'_diffrn_measurement_device_type' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               7106116
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
P1 P 0.735719(17) 0.688777(13) 0.92539(2) 0.0202 1.0000 Uani . . . . . . .
P2 P 0.703406(17) 0.602199(13) 0.86797(2) 0.0213 1.0000 Uani . . . . . . .
P3 P 0.813094(19) 0.690157(14) 0.81245(2) 0.0229 1.0000 Uani . . . . . . .
P4 P 1.0000 0.57978(2) 1.2500 0.0277 1.0000 Uani S T . . . . .
P5 P 1.0000 0.88185(3) 0.7500 0.0758 1.0000 Uani S T . . . . .
F1 F 1.0000 0.64594(5) 1.2500 0.0359 1.0000 Uani S T . . . . .
F2 F 0.98869(8) 0.58021(5) 1.34133(9) 0.0573 1.0000 Uani . . . . . . .
F3 F 0.91198(6) 0.57943(5) 1.19108(9) 0.0526 1.0000 Uani . . . . . . .
F4 F 1.0000 0.51405(6) 1.2500 0.0509 1.0000 Uani S T . . . . .
F5 F 0.93936(12) 0.83523(7) 0.69994(15) 0.0883 1.0000 Uani . . . . . . .
F6 F 1.02121(13) 0.88075(8) 0.66530(16) 0.1001 1.0000 Uani . . . . . . .
F7 F 1.05958(17) 0.92779(8) 0.7982(2) 0.1340 1.0000 Uani . . . . . . .
N1 N 0.66990(6) 0.68461(5) 0.96891(8) 0.0236 1.0000 Uani . . . . . . .
N2 N 0.68484(6) 0.73685(4) 0.84746(8) 0.0225 1.0000 Uani . . . . . . .
C1 C 0.59669(7) 0.70411(6) 0.89934(10) 0.0286 1.0000 Uani . . . . . . .
C2 C 0.61428(7) 0.75130(6) 0.85128(10) 0.0272 1.0000 Uani . . . . . . .
C3 C 0.66676(7) 0.63079(6) 1.00367(9) 0.0242 1.0000 Uani . . . . . . .
C4 C 0.67716(7) 0.58484(5) 0.95792(9) 0.0241 1.0000 Uani . . . . . . .
C5 C 0.67491(8) 0.53182(6) 0.99028(10) 0.0287 1.0000 Uani . . . . . . .
C6 C 0.66191(8) 0.52519(6) 1.06755(10) 0.0316 1.0000 Uani . . . . . . .
C7 C 0.65096(8) 0.57072(7) 1.11200(10) 0.0324 1.0000 Uani . . . . . . .
C8 C 0.65301(8) 0.62356(6) 1.08071(9) 0.0292 1.0000 Uani . . . . . . .
C9 C 0.63006(7) 0.59206(6) 0.75417(9) 0.0252 1.0000 Uani . . . . . . .
C10 C 0.61866(9) 0.63099(6) 0.68643(11) 0.0357 1.0000 Uani . . . . . . .
C11 C 0.56611(10) 0.62120(7) 0.59637(11) 0.0422 1.0000 Uani . . . . . . .
C12 C 0.52488(8) 0.57331(7) 0.57545(11) 0.0386 1.0000 Uani . . . . . . .
C13 C 0.53429(8) 0.53534(7) 0.64309(11) 0.0366 1.0000 Uani . . . . . . .
C14 C 0.58729(8) 0.54415(7) 0.73320(10) 0.0306 1.0000 Uani . . . . . . .
C15 C 0.78034(7) 0.55900(5) 0.88381(9) 0.0240 1.0000 Uani . . . . . . .
C16 C 0.83128(7) 0.54548(6) 0.97377(10) 0.0287 1.0000 Uani . . . . . . .
C17 C 0.89180(8) 0.51242(6) 0.98762(12) 0.0340 1.0000 Uani . . . . . . .
C18 C 0.90181(8) 0.49349(6) 0.91324(13) 0.0375 1.0000 Uani . . . . . . .
C19 C 0.85226(9) 0.50750(6) 0.82380(12) 0.0361 1.0000 Uani . . . . . . .
C20 C 0.79099(8) 0.54040(6) 0.80846(10) 0.0289 1.0000 Uani . . . . . . .
C21 C 0.71054(7) 0.77161(5) 0.79729(8) 0.0223 1.0000 Uani . . . . . . .
C22 C 0.67558(8) 0.82269(6) 0.76693(9) 0.0267 1.0000 Uani . . . . . . .
C23 C 0.69748(8) 0.85740(6) 0.71543(10) 0.0305 1.0000 Uani . . . . . . .
C24 C 0.75347(9) 0.84260(6) 0.69155(10) 0.0333 1.0000 Uani . . . . . . .
C25 C 0.78798(9) 0.79195(6) 0.72022(10) 0.0314 1.0000 Uani . . . . . . .
C26 C 0.76813(7) 0.75622(5) 0.77387(8) 0.0243 1.0000 Uani . . . . . . .
C27 C 0.90954(7) 0.70446(6) 0.89290(9) 0.0255 1.0000 Uani . . . . . . .
C28 C 0.95431(10) 0.74155(8) 0.87469(12) 0.0404 1.0000 Uani . . . . . . .
C29 C 1.02810(10) 0.74894(8) 0.93766(13) 0.0456 1.0000 Uani . . . . . . .
C30 C 1.05801(9) 0.71969(7) 1.01982(12) 0.0389 1.0000 Uani . . . . . . .
C31 C 1.01348(9) 0.68381(8) 1.03966(12) 0.0381 1.0000 Uani . . . . . . .
C32 C 0.93951(8) 0.67602(7) 0.97621(10) 0.0309 1.0000 Uani . . . . . . .
C33 C 0.82049(9) 0.66343(6) 0.71097(10) 0.0308 1.0000 Uani . . . . . . .
C34 C 0.76174(12) 0.66948(9) 0.62336(12) 0.0501 1.0000 Uani . . . . . . .
C35 C 0.76392(15) 0.64416(12) 0.54756(13) 0.0711 1.0000 Uani . . . . . . .
C36 C 0.82495(16) 0.61210(12) 0.55816(14) 0.0709 1.0000 Uani . . . . . . .
C37 C 0.88293(14) 0.60548(10) 0.64482(14) 0.0570 1.0000 Uani . . . . . . .
C38 C 0.88105(10) 0.63074(8) 0.72100(11) 0.0395 1.0000 Uani . . . . . . .
H11 H 0.5662 0.7167 0.9298 0.0345 1.0000 Uiso R . . . . . .
H12 H 0.5706 0.6758 0.8550 0.0332 1.0000 Uiso R . . . . . .
H21 H 0.6207 0.7853 0.8861 0.0325 1.0000 Uiso R . . . . . .
H22 H 0.5751 0.7559 0.7891 0.0327 1.0000 Uiso R . . . . . .
H51 H 0.6836 0.5010 0.9615 0.0345 1.0000 Uiso R . . . . . .
H61 H 0.6604 0.4899 1.0883 0.0380 1.0000 Uiso R . . . . . .
H71 H 0.6420 0.5660 1.1643 0.0397 1.0000 Uiso R . . . . . .
H81 H 0.6463 0.6543 1.1110 0.0349 1.0000 Uiso R . . . . . .
H101 H 0.6465 0.6634 0.7006 0.0430 1.0000 Uiso R . . . . . .
H111 H 0.5611 0.6465 0.5506 0.0516 1.0000 Uiso R . . . . . .
H121 H 0.4906 0.5671 0.5153 0.0459 1.0000 Uiso R . . . . . .
H131 H 0.5052 0.5029 0.6274 0.0439 1.0000 Uiso R . . . . . .
H141 H 0.5938 0.5178 0.7797 0.0369 1.0000 Uiso R . . . . . .
H161 H 0.8244 0.5583 1.0245 0.0345 1.0000 Uiso R . . . . . .
H171 H 0.9257 0.5033 1.0486 0.0416 1.0000 Uiso R . . . . . .
H181 H 0.9426 0.4711 0.9222 0.0454 1.0000 Uiso R . . . . . .
H191 H 0.8593 0.4952 0.7743 0.0428 1.0000 Uiso R . . . . . .
H201 H 0.7578 0.5504 0.7486 0.0341 1.0000 Uiso R . . . . . .
H221 H 0.6377 0.8341 0.7824 0.0323 1.0000 Uiso R . . . . . .
H231 H 0.6742 0.8918 0.6977 0.0369 1.0000 Uiso R . . . . . .
H241 H 0.7691 0.8666 0.6579 0.0404 1.0000 Uiso R . . . . . .
H251 H 0.8256 0.7810 0.7034 0.0373 1.0000 Uiso R . . . . . .
H281 H 0.9354 0.7612 0.8196 0.0492 1.0000 Uiso R . . . . . .
H291 H 1.0577 0.7730 0.9240 0.0561 1.0000 Uiso R . . . . . .
H301 H 1.1068 0.7245 1.0606 0.0472 1.0000 Uiso R . . . . . .
H311 H 1.0330 0.6651 1.0949 0.0458 1.0000 Uiso R . . . . . .
H321 H 0.9093 0.6512 0.9895 0.0385 1.0000 Uiso R . . . . . .
H341 H 0.7199 0.6912 0.6149 0.0599 1.0000 Uiso R . . . . . .
H351 H 0.7245 0.6487 0.4898 0.0858 1.0000 Uiso R . . . . . .
H361 H 0.8260 0.5949 0.5070 0.0843 1.0000 Uiso R . . . . . .
H371 H 0.9235 0.5837 0.6513 0.0681 1.0000 Uiso R . . . . . .
H381 H 0.9201 0.6255 0.7786 0.0466 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . P1 . N1 . 88.83(4) yes
P2 . P1 . N2 . 111.47(4) yes
N1 . P1 . N2 . 91.36(5) yes
P1 . P2 . C4 . 91.19(4) yes
P1 . P2 . C9 . 120.13(5) yes
C4 . P2 . C9 . 113.32(6) yes
P1 . P2 . C15 . 114.35(4) yes
C4 . P2 . C15 . 106.47(6) yes
C9 . P2 . C15 . 109.46(6) yes
C26 . P3 . C27 . 106.61(6) yes
C26 . P3 . C33 . 103.35(6) yes
C27 . P3 . C33 . 103.30(7) yes
F3 5_757 P4 . F2 5_757 89.13(7) yes
F3 5_757 P4 . F1 . 90.30(5) yes
F2 5_757 P4 . F1 . 89.62(5) yes
F3 5_757 P4 . F2 . 90.88(7) yes
F2 5_757 P4 . F2 . 179.24(10) yes
F1 . P4 . F2 . 89.62(5) yes
F3 5_757 P4 . F3 . 179.40(9) yes
F2 5_757 P4 . F3 . 90.88(7) yes
F1 . P4 . F3 . 90.30(5) yes
F2 . P4 . F3 . 89.13(7) yes
F3 5_757 P4 . F4 . 89.70(5) yes
F2 5_757 P4 . F4 . 90.38(5) yes
F1 . P4 . F4 . 179.993 yes
F2 . P4 . F4 . 90.38(5) yes
F3 . P4 . F4 . 89.70(5) yes
F5 5_756 P5 . F6 5_756 89.02(10) yes
F5 5_756 P5 . F7 5_756 179.38(12) yes
F6 5_756 P5 . F7 5_756 90.39(13) yes
F5 5_756 P5 . F5 . 89.53(15) yes
F6 5_756 P5 . F5 . 89.61(10) yes
F7 5_756 P5 . F5 . 90.65(13) yes
F5 5_756 P5 . F6 . 89.61(10) yes
F6 5_756 P5 . F6 . 178.07(14) yes
F7 5_756 P5 . F6 . 90.98(12) yes
F5 . P5 . F6 . 89.02(10) yes
F5 5_756 P5 . F7 . 90.65(13) yes
F6 5_756 P5 . F7 . 90.98(12) yes
F7 5_756 P5 . F7 . 89.2(2) yes
F5 . P5 . F7 . 179.38(12) yes
F6 . P5 . F7 . 90.39(13) yes
P1 . N1 . C1 . 110.33(9) yes
P1 . N1 . C3 . 112.27(8) yes
C1 . N1 . C3 . 112.97(10) yes
P1 . N2 . C2 . 114.09(9) yes
P1 . N2 . C21 . 125.97(9) yes
C2 . N2 . C21 . 118.21(10) yes
N1 . C1 . C2 . 104.91(10) yes
N1 . C1 . H11 . 110.2 no
C2 . C1 . H11 . 110.6 no
N1 . C1 . H12 . 111.6 no
C2 . C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.9 no
C1 . C2 . N2 . 106.27(10) yes
C1 . C2 . H21 . 110.5 no
N2 . C2 . H21 . 109.7 no
C1 . C2 . H22 . 110.6 no
N2 . C2 . H22 . 109.8 no
H21 . C2 . H22 . 109.9 no
N1 . C3 . C4 . 118.67(12) yes
N1 . C3 . C8 . 121.41(12) yes
C4 . C3 . C8 . 119.92(13) yes
P2 . C4 . C3 . 113.54(10) yes
P2 . C4 . C5 . 125.89(11) yes
C3 . C4 . C5 . 120.16(13) yes
C4 . C5 . C6 . 119.37(14) yes
C4 . C5 . H51 . 120.7 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C7 . 120.25(14) yes
C5 . C6 . H61 . 118.7 no
C7 . C6 . H61 . 121.1 no
C6 . C7 . C8 . 121.04(14) yes
C6 . C7 . H71 . 119.9 no
C8 . C7 . H71 . 119.1 no
C3 . C8 . C7 . 119.26(14) yes
C3 . C8 . H81 . 119.5 no
C7 . C8 . H81 . 121.2 no
P2 . C9 . C10 . 119.34(11) yes
P2 . C9 . C14 . 120.15(11) yes
C10 . C9 . C14 . 120.44(13) yes
C9 . C10 . C11 . 119.59(15) yes
C9 . C10 . H101 . 120.6 no
C11 . C10 . H101 . 119.9 no
C10 . C11 . C12 . 119.82(16) yes
C10 . C11 . H111 . 118.9 no
C12 . C11 . H111 . 121.2 no
C11 . C12 . C13 . 120.80(14) yes
C11 . C12 . H121 . 119.0 no
C13 . C12 . H121 . 120.2 no
C12 . C13 . C14 . 120.07(15) yes
C12 . C13 . H131 . 119.4 no
C14 . C13 . H131 . 120.5 no
C9 . C14 . C13 . 119.22(15) yes
C9 . C14 . H141 . 120.9 no
C13 . C14 . H141 . 119.9 no
P2 . C15 . C16 . 118.55(10) yes
P2 . C15 . C20 . 121.02(10) yes
C16 . C15 . C20 . 120.40(12) yes
C15 . C16 . C17 . 119.47(14) yes
C15 . C16 . H161 . 120.4 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 120.12(14) yes
C16 . C17 . H171 . 118.8 no
C18 . C17 . H171 . 121.1 no
C17 . C18 . C19 . 120.79(14) yes
C17 . C18 . H181 . 120.4 no
C19 . C18 . H181 . 118.8 no
C18 . C19 . C20 . 119.94(15) yes
C18 . C19 . H191 . 120.7 no
C20 . C19 . H191 . 119.4 no
C15 . C20 . C19 . 119.26(14) yes
C15 . C20 . H201 . 120.3 no
C19 . C20 . H201 . 120.4 no
N2 . C21 . C22 . 118.62(12) yes
N2 . C21 . C26 . 122.53(11) yes
C22 . C21 . C26 . 118.82(12) yes
C21 . C22 . C23 . 120.63(13) yes
C21 . C22 . H221 . 120.5 no
C23 . C22 . H221 . 118.9 no
C22 . C23 . C24 . 121.05(13) yes
C22 . C23 . H231 . 118.8 no
C24 . C23 . H231 . 120.1 no
C23 . C24 . C25 . 118.95(13) yes
C23 . C24 . H241 . 120.9 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 121.51(14) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 118.6 no
P3 . C26 . C21 . 118.95(10) yes
P3 . C26 . C25 . 122.02(10) yes
C21 . C26 . C25 . 119.02(12) yes
P3 . C27 . C28 . 123.48(11) yes
P3 . C27 . C32 . 117.77(10) yes
C28 . C27 . C32 . 118.74(13) yes
C27 . C28 . C29 . 120.42(14) yes
C27 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 119.3 no
C28 . C29 . C30 . 120.54(15) yes
C28 . C29 . H291 . 119.6 no
C30 . C29 . H291 . 119.8 no
C29 . C30 . C31 . 119.50(15) yes
C29 . C30 . H301 . 120.0 no
C31 . C30 . H301 . 120.5 no
C30 . C31 . C32 . 120.04(14) yes
C30 . C31 . H311 . 119.5 no
C32 . C31 . H311 . 120.5 no
C31 . C32 . C27 . 120.73(14) yes
C31 . C32 . H321 . 120.0 no
C27 . C32 . H321 . 119.3 no
P3 . C33 . C34 . 120.48(12) yes
P3 . C33 . C38 . 120.29(11) yes
C34 . C33 . C38 . 118.76(14) yes
C33 . C34 . C35 . 120.56(17) yes
C33 . C34 . H341 . 120.3 no
C35 . C34 . H341 . 119.1 no
C34 . C35 . C36 . 120.23(19) yes
C34 . C35 . H351 . 119.4 no
C36 . C35 . H351 . 120.3 no
C35 . C36 . C37 . 119.51(17) yes
C35 . C36 . H361 . 119.9 no
C37 . C36 . H361 . 120.5 no
C36 . C37 . C38 . 120.51(18) yes
C36 . C37 . H371 . 118.9 no
C38 . C37 . H371 . 120.6 no
C33 . C38 . C37 . 120.43(16) yes
C33 . C38 . H381 . 120.3 no
C37 . C38 . H381 . 119.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 . P2 . 2.2786(4) yes
P1 . N1 . 1.7441(11) yes
P1 . N2 . 1.6926(11) yes
P2 . C4 . 1.7946(14) yes
P2 . C9 . 1.7961(13) yes
P2 . C15 . 1.7875(13) yes
P3 . C26 . 1.8145(13) yes
P3 . C27 . 1.8271(14) yes
P3 . C33 . 1.8252(14) yes
P4 . F3 5_757 1.5938(11) yes
P4 . F2 5_757 1.5839(11) yes
P4 . F1 . 1.6104(14) yes
P4 . F2 . 1.5839(11) yes
P4 . F3 . 1.5938(11) yes
P4 . F4 . 1.5999(15) yes
P5 . F5 5_756 1.5984(19) yes
P5 . F6 5_756 1.5968(16) yes
P5 . F7 5_756 1.570(2) yes
P5 . F5 . 1.5984(19) yes
P5 . F6 . 1.5968(16) yes
P5 . F7 . 1.570(2) yes
N1 . C1 . 1.4804(17) yes
N1 . C3 . 1.4370(17) yes
N2 . C2 . 1.4816(16) yes
N2 . C21 . 1.4132(16) yes
C1 . C2 . 1.510(2) yes
C1 . H11 . 0.985 no
C1 . H12 . 0.965 no
C2 . H21 . 0.977 no
C2 . H22 . 0.972 no
C3 . C4 . 1.4039(19) yes
C3 . C8 . 1.3952(18) yes
C4 . C5 . 1.4001(19) yes
C5 . C6 . 1.388(2) yes
C5 . H51 . 0.938 no
C6 . C7 . 1.388(2) yes
C6 . H61 . 0.926 no
C7 . C8 . 1.388(2) yes
C7 . H71 . 0.943 no
C8 . H81 . 0.935 no
C9 . C10 . 1.387(2) yes
C9 . C14 . 1.3976(19) yes
C10 . C11 . 1.391(2) yes
C10 . H101 . 0.934 no
C11 . C12 . 1.382(3) yes
C11 . H111 . 0.933 no
C12 . C13 . 1.378(3) yes
C12 . H121 . 0.923 no
C13 . C14 . 1.391(2) yes
C13 . H131 . 0.947 no
C14 . H141 . 0.951 no
C15 . C16 . 1.3993(19) yes
C15 . C20 . 1.3967(19) yes
C16 . C17 . 1.388(2) yes
C16 . H161 . 0.940 no
C17 . C18 . 1.378(2) yes
C17 . H171 . 0.945 no
C18 . C19 . 1.389(3) yes
C18 . H181 . 0.939 no
C19 . C20 . 1.393(2) yes
C19 . H191 . 0.920 no
C20 . H201 . 0.933 no
C21 . C22 . 1.4054(18) yes
C21 . C26 . 1.4106(18) yes
C22 . C23 . 1.383(2) yes
C22 . H221 . 0.938 no
C23 . C24 . 1.381(2) yes
C23 . H231 . 0.940 no
C24 . C25 . 1.390(2) yes
C24 . H241 . 0.938 no
C25 . C26 . 1.4004(19) yes
C25 . H251 . 0.942 no
C27 . C28 . 1.390(2) yes
C27 . C32 . 1.3920(19) yes
C28 . C29 . 1.390(2) yes
C28 . H281 . 0.932 no
C29 . C30 . 1.388(2) yes
C29 . H291 . 0.924 no
C30 . C31 . 1.381(2) yes
C30 . H301 . 0.915 no
C31 . C32 . 1.396(2) yes
C31 . H311 . 0.921 no
C32 . H321 . 0.944 no
C33 . C34 . 1.395(2) yes
C33 . C38 . 1.398(2) yes
C34 . C35 . 1.386(2) yes
C34 . H341 . 0.947 no
C35 . C36 . 1.395(3) yes
C35 . H351 . 0.926 no
C36 . C37 . 1.381(3) yes
C36 . H361 . 0.933 no
C37 . C38 . 1.388(2) yes
C37 . H371 . 0.936 no
C38 . H381 . 0.925 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139181767
