#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:57:28 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705863.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_7705863
loop_
_publ_author_name
'Idelson, Celia'
'Webster, Leah'
'Krämer, Tobias'
'Chadwick, F. Mark'
_publ_section_title
;
 Asymmetric bis-PNP pincer complexes of zirconium and hafnium - a measure
 of hemilability.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16653
_journal_page_last               16656
_journal_paper_doi               10.1039/d0dt03544k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C34 H34 Li1 N1 O1 P2'
_chemical_formula_sum            'C34 H34 Li N O P2'
_chemical_formula_weight         541.54
_chemical_melting_point          ?
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2020-07-06
_audit_creation_method           CRYSTALS_ver_14.61_build_6999
_audit_update_record
;
2020-08-18 deposited with the CCDC.	2020-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                94.396(4)
_cell_angle_beta                 105.416(4)
_cell_angle_gamma                114.647(4)
_cell_formula_units_Z            2
_cell_length_a                   10.70733(3)
_cell_length_b                   10.84431(3)
_cell_length_c                   14.74442(3)
_cell_measurement_reflns_used    3783
_cell_measurement_temperature    173
_cell_measurement_theta_max      73
_cell_measurement_theta_min      5
_cell_volume                     1465.32(7)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_unetI/netI     0.050
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8327
_diffrn_reflns_theta_full        41.086
_diffrn_reflns_theta_max         73.368
_diffrn_reflns_theta_min         4.593
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.4590
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.0004157
_refine_ls_shift/su_mean         0.0000385
_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: 
 836. 0.130E+04 722. 245. 34.8 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1005
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.1005
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4372
_reflns_number_total             5524
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.63
_oxford_diffrn_Wilson_scale      0.02
_oxford_refine_ls_r_factor_ref   0.0566
_oxford_refine_ls_scale          5.19(6)
_oxford_reflns_number_all        5524
_oxford_structure_analysis_title C:\Users\fchadwic\Desktop\solve\FMC2004.cif_
_cod_data_source_file            d0dt03544k3.cif
_cod_data_source_block           LiPNPPh
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1465.32(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C34 H34 Li1 N1 O1 P2'
_cod_database_code               7705863
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
_atom_site_attached_hydrogens
P1 P 1.21935(7) 0.86108(6) 1.04753(4) 0.0312 1.0000 Uani . . . . . .
C2 C 1.0282(3) 0.7952(2) 1.04466(16) 0.0323 1.0000 Uani . . . . . .
C3 C 0.9258(2) 0.6632(2) 0.97053(16) 0.0297 1.0000 Uani . . . . . .
N4 N 0.9770(2) 0.59053(19) 0.92297(13) 0.0280 1.0000 Uani . . . . . .
C5 C 0.8553(2) 0.4823(2) 0.85699(15) 0.0292 1.0000 Uani . . . . . .
C6 C 0.8710(3) 0.3896(2) 0.78457(15) 0.0315 1.0000 Uani . . . . . .
P7 P 0.83893(7) 0.43998(6) 0.66585(4) 0.0337 1.0000 Uani . . . . . .
C8 C 0.6394(3) 0.3527(3) 0.61935(16) 0.0366 1.0000 Uani . . . . . .
C9 C 0.5578(3) 0.2089(3) 0.5972(2) 0.0465 1.0000 Uani . . . . . .
C10 C 0.4067(3) 0.1464(4) 0.5663(2) 0.0647 1.0000 Uani . . . . . .
C11 C 0.3360(4) 0.2281(5) 0.5571(2) 0.0711 1.0000 Uani . . . . . .
C12 C 0.4145(4) 0.3713(5) 0.5775(2) 0.0720 1.0000 Uani . . . . . .
C13 C 0.5663(4) 0.4334(3) 0.6078(2) 0.0545 1.0000 Uani . . . . . .
C14 C 0.8751(2) 0.3212(2) 0.59344(16) 0.0329 1.0000 Uani . . . . . .
C15 C 0.9168(3) 0.2236(3) 0.62627(19) 0.0483 1.0000 Uani . . . . . .
C16 C 0.9501(4) 0.1445(4) 0.5673(2) 0.0611 1.0000 Uani . . . . . .
C17 C 0.9397(3) 0.1593(3) 0.4742(2) 0.0536 1.0000 Uani . . . . . .
C18 C 0.8977(3) 0.2549(3) 0.4405(2) 0.0533 1.0000 Uani . . . . . .
C19 C 0.8662(3) 0.3352(3) 0.49930(19) 0.0464 1.0000 Uani . . . . . .
C20 C 0.7294(2) 0.4845(3) 0.86386(17) 0.0347 1.0000 Uani . . . . . .
C21 C 0.7746(3) 0.6014(2) 0.93676(17) 0.0351 1.0000 Uani . . . . . .
C22 C 1.3043(3) 1.0038(2) 1.15388(17) 0.0341 1.0000 Uani . . . . . .
C23 C 1.2604(3) 1.1067(3) 1.1599(2) 0.0496 1.0000 Uani . . . . . .
C24 C 1.3158(3) 1.2053(3) 1.2450(2) 0.0548 1.0000 Uani . . . . . .
C25 C 1.4164(3) 1.2019(3) 1.3248(2) 0.0484 1.0000 Uani . . . . . .
C26 C 1.4649(3) 1.1036(3) 1.31806(19) 0.0480 1.0000 Uani . . . . . .
C27 C 1.4095(3) 1.0043(3) 1.23310(18) 0.0388 1.0000 Uani . . . . . .
C28 C 1.2246(3) 0.9569(2) 0.95034(17) 0.0340 1.0000 Uani . . . . . .
C29 C 1.1040(3) 0.9179(3) 0.86904(18) 0.0417 1.0000 Uani . . . . . .
C30 C 1.1139(4) 0.9893(3) 0.7948(2) 0.0553 1.0000 Uani . . . . . .
C31 C 1.2441(4) 1.0982(3) 0.8000(2) 0.0615 1.0000 Uani . . . . . .
C32 C 1.3648(4) 1.1362(3) 0.8792(2) 0.0619 1.0000 Uani . . . . . .
C33 C 1.3552(3) 1.0660(3) 0.9537(2) 0.0511 1.0000 Uani . . . . . .
O34 O 1.2791(2) 0.6059(3) 0.90312(14) 0.0595 1.0000 Uani . . . . . .
C35 C 1.2561(3) 0.6664(3) 0.82091(19) 0.0425 1.0000 Uani . . . . . .
C36 C 1.2659(3) 0.5781(3) 0.74162(19) 0.0489 1.0000 Uani . . . . . .
C37 C 1.3516(5) 0.5097(5) 0.7947(3) 0.0832 1.0000 Uani . . . . . .
C38 C 1.3738(5) 0.5482(6) 0.8933(3) 0.1089 1.0000 Uani . . . . . .
Li39 Li 1.1642(4) 0.5796(5) 0.9899(3) 0.0366 1.0000 Uani . . . . . .
H21 H 1.0250 0.7782 1.1091 0.0406 1.0000 Uiso R . . . . .
H22 H 0.9979 0.8677 1.0314 0.0409 1.0000 Uiso R . . . . .
H61 H 0.9709 0.4004 0.8083 0.0399 1.0000 Uiso R . . . . .
H62 H 0.8016 0.2910 0.7768 0.0408 1.0000 Uiso R . . . . .
H91 H 0.6097 0.1518 0.6038 0.0577 1.0000 Uiso R . . . . .
H101 H 0.3496 0.0447 0.5514 0.0803 1.0000 Uiso R . . . . .
H111 H 0.2327 0.1837 0.5371 0.0834 1.0000 Uiso R . . . . .
H121 H 0.3665 0.4290 0.5710 0.0858 1.0000 Uiso R . . . . .
H131 H 0.6216 0.5340 0.6211 0.0679 1.0000 Uiso R . . . . .
H151 H 0.9223 0.2086 0.6903 0.0582 1.0000 Uiso R . . . . .
H161 H 0.9774 0.0775 0.5912 0.0732 1.0000 Uiso R . . . . .
H171 H 0.9588 0.0999 0.4336 0.0651 1.0000 Uiso R . . . . .
H181 H 0.8904 0.2654 0.3751 0.0665 1.0000 Uiso R . . . . .
H191 H 0.8392 0.4045 0.4756 0.0586 1.0000 Uiso R . . . . .
H201 H 0.6317 0.4215 0.8255 0.0439 1.0000 Uiso R . . . . .
H211 H 0.7162 0.6363 0.9592 0.0433 1.0000 Uiso R . . . . .
H231 H 1.1899 1.1091 1.1049 0.0613 1.0000 Uiso R . . . . .
H241 H 1.2854 1.2760 1.2484 0.0663 1.0000 Uiso R . . . . .
H251 H 1.4505 1.2686 1.3850 0.0597 1.0000 Uiso R . . . . .
H261 H 1.5385 1.1037 1.3744 0.0589 1.0000 Uiso R . . . . .
H271 H 1.4453 0.9368 1.2282 0.0489 1.0000 Uiso R . . . . .
H291 H 1.0108 0.8400 0.8634 0.0510 1.0000 Uiso R . . . . .
H301 H 1.0305 0.9617 0.7400 0.0689 1.0000 Uiso R . . . . .
H311 H 1.2528 1.1487 0.7495 0.0743 1.0000 Uiso R . . . . .
H321 H 1.4549 1.2128 0.8831 0.0756 1.0000 Uiso R . . . . .
H331 H 1.4388 1.0929 1.0096 0.0644 1.0000 Uiso R . . . . .
H351 H 1.3340 0.7631 0.8364 0.0540 1.0000 Uiso R . . . . .
H352 H 1.1589 0.6653 0.8068 0.0545 1.0000 Uiso R . . . . .
H361 H 1.3172 0.6366 0.7020 0.0606 1.0000 Uiso R . . . . .
H362 H 1.1690 0.5061 0.7007 0.0606 1.0000 Uiso R . . . . .
H371 H 1.4438 0.5396 0.7822 0.1012 1.0000 Uiso R . . . . .
H372 H 1.2948 0.4078 0.7738 0.1023 1.0000 Uiso R . . . . .
H381 H 1.4742 0.6202 0.9226 0.1248 1.0000 Uiso R . . . . .
H382 H 1.3543 0.4672 0.9233 0.1236 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 0.0181 0.0091 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'
Li 0.0008 0.0003 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 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'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 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
C2 . P1 . C22 . 98.24(11) yes
C2 . P1 . C28 . 102.72(11) yes
C22 . P1 . C28 . 101.12(11) yes
P1 . C2 . C3 . 113.13(16) yes
P1 . C2 . H21 . 107.9 no
C3 . C2 . H21 . 109.1 no
P1 . C2 . H22 . 108.1 no
C3 . C2 . H22 . 109.7 no
H21 . C2 . H22 . 108.8 no
C2 . C3 . N4 . 121.2(2) yes
C2 . C3 . C21 . 127.8(2) yes
N4 . C3 . C21 . 111.0(2) yes
C3 . N4 . C5 . 105.57(18) yes
N4 . C5 . C6 . 120.1(2) yes
N4 . C5 . C20 . 110.9(2) yes
C6 . C5 . C20 . 128.8(2) yes
C5 . C6 . P7 . 110.35(15) yes
C5 . C6 . H61 . 107.9 no
P7 . C6 . H61 . 109.5 no
C5 . C6 . H62 . 111.0 no
P7 . C6 . H62 . 109.2 no
H61 . C6 . H62 . 108.9 no
C6 . P7 . C8 . 100.34(11) yes
C6 . P7 . C14 . 102.06(11) yes
C8 . P7 . C14 . 99.43(11) yes
P7 . C8 . C9 . 122.8(2) yes
P7 . C8 . C13 . 118.8(2) yes
C9 . C8 . C13 . 118.4(3) yes
C8 . C9 . C10 . 121.2(3) yes
C8 . C9 . H91 . 118.4 no
C10 . C9 . H91 . 120.3 no
C9 . C10 . C11 . 119.5(3) yes
C9 . C10 . H101 . 120.9 no
C11 . C10 . H101 . 119.6 no
C10 . C11 . C12 . 120.5(3) yes
C10 . C11 . H111 . 118.4 no
C12 . C11 . H111 . 121.1 no
C11 . C12 . C13 . 119.7(3) yes
C11 . C12 . H121 . 121.1 no
C13 . C12 . H121 . 119.2 no
C12 . C13 . C8 . 120.6(3) yes
C12 . C13 . H131 . 119.9 no
C8 . C13 . H131 . 119.5 no
P7 . C14 . C15 . 125.31(19) yes
P7 . C14 . C19 . 117.14(19) yes
C15 . C14 . C19 . 117.5(2) yes
C14 . C15 . C16 . 120.8(3) yes
C14 . C15 . H151 . 120.5 no
C16 . C15 . H151 . 118.7 no
C15 . C16 . C17 . 120.9(3) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 119.0(3) yes
C16 . C17 . H171 . 119.3 no
C18 . C17 . H171 . 121.7 no
C17 . C18 . C19 . 120.3(3) yes
C17 . C18 . H181 . 119.1 no
C19 . C18 . H181 . 120.6 no
C14 . C19 . C18 . 121.5(3) yes
C14 . C19 . H191 . 118.5 no
C18 . C19 . H191 . 119.9 no
C5 . C20 . C21 . 106.4(2) yes
C5 . C20 . H201 . 126.8 no
C21 . C20 . H201 . 126.7 no
C20 . C21 . C3 . 106.2(2) yes
C20 . C21 . H211 . 129.1 no
C3 . C21 . H211 . 124.7 no
P1 . C22 . C23 . 121.98(19) yes
P1 . C22 . C27 . 119.19(19) yes
C23 . C22 . C27 . 118.7(2) yes
C22 . C23 . C24 . 120.8(3) yes
C22 . C23 . H231 . 119.4 no
C24 . C23 . H231 . 119.8 no
C23 . C24 . C25 . 120.1(3) yes
C23 . C24 . H241 . 120.3 no
C25 . C24 . H241 . 119.6 no
C24 . C25 . C26 . 119.4(3) yes
C24 . C25 . H251 . 119.3 no
C26 . C25 . H251 . 121.3 no
C25 . C26 . C27 . 120.7(2) yes
C25 . C26 . H261 . 118.8 no
C27 . C26 . H261 . 120.5 no
C26 . C27 . C22 . 120.2(2) yes
C26 . C27 . H271 . 120.5 no
C22 . C27 . H271 . 119.3 no
P1 . C28 . C29 . 122.05(19) yes
P1 . C28 . C33 . 119.7(2) yes
C29 . C28 . C33 . 118.1(2) yes
C28 . C29 . C30 . 120.4(3) yes
C28 . C29 . H291 . 120.4 no
C30 . C29 . H291 . 119.2 no
C29 . C30 . C31 . 120.5(3) yes
C29 . C30 . H301 . 119.3 no
C31 . C30 . H301 . 120.1 no
C30 . C31 . C32 . 119.6(3) yes
C30 . C31 . H311 . 121.6 no
C32 . C31 . H311 . 118.8 no
C31 . C32 . C33 . 120.1(3) yes
C31 . C32 . H321 . 119.4 no
C33 . C32 . H321 . 120.4 no
C28 . C33 . C32 . 121.2(3) yes
C28 . C33 . H331 . 118.3 no
C32 . C33 . H331 . 120.5 no
C35 . O34 . C38 . 105.8(2) yes
O34 . C35 . C36 . 105.1(2) yes
O34 . C35 . H351 . 108.7 no
C36 . C35 . H351 . 110.9 no
O34 . C35 . H352 . 108.0 no
C36 . C35 . H352 . 113.6 no
H351 . C35 . H352 . 110.2 no
C35 . C36 . C37 . 103.8(2) yes
C35 . C36 . H361 . 110.6 no
C37 . C36 . H361 . 111.1 no
C35 . C36 . H362 . 111.5 no
C37 . C36 . H362 . 109.3 no
H361 . C36 . H362 . 110.3 no
C36 . C37 . C38 . 106.7(3) yes
C36 . C37 . H371 . 110.3 no
C38 . C37 . H371 . 111.4 no
C36 . C37 . H372 . 109.8 no
C38 . C37 . H372 . 108.9 no
H371 . C37 . H372 . 109.6 no
O34 . C38 . C37 . 109.0(3) yes
O34 . C38 . H381 . 108.6 no
C37 . C38 . H381 . 107.0 no
O34 . C38 . H382 . 109.8 no
C37 . C38 . H382 . 110.5 no
H381 . C38 . H382 . 111.8 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 . C2 . 1.852(2) yes
P1 . C22 . 1.838(2) yes
P1 . C28 . 1.833(2) yes
C2 . C3 . 1.503(3) yes
C2 . H21 . 0.988 no
C2 . H22 . 0.982 no
C3 . N4 . 1.376(3) yes
C3 . C21 . 1.390(3) yes
N4 . C5 . 1.378(3) yes
C5 . C6 . 1.500(3) yes
C5 . C20 . 1.388(3) yes
C6 . P7 . 1.861(2) yes
C6 . H61 . 0.985 no
C6 . H62 . 0.991 no
P7 . C8 . 1.834(3) yes
P7 . C14 . 1.837(2) yes
C8 . C9 . 1.391(4) yes
C8 . C13 . 1.390(4) yes
C9 . C10 . 1.390(4) yes
C9 . H91 . 0.984 no
C10 . C11 . 1.378(5) yes
C10 . H101 . 0.983 no
C11 . C12 . 1.384(5) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.396(5) yes
C12 . H121 . 0.956 no
C13 . H131 . 0.973 no
C14 . C15 . 1.383(4) yes
C14 . C19 . 1.390(3) yes
C15 . C16 . 1.387(4) yes
C15 . H151 . 0.961 no
C16 . C17 . 1.375(4) yes
C16 . H161 . 0.949 no
C17 . C18 . 1.369(4) yes
C17 . H171 . 0.964 no
C18 . C19 . 1.382(4) yes
C18 . H181 . 0.965 no
C19 . H191 . 0.968 no
C20 . C21 . 1.413(3) yes
C20 . H201 . 0.955 no
C21 . H211 . 0.965 no
C22 . C23 . 1.385(4) yes
C22 . C27 . 1.388(3) yes
C23 . C24 . 1.393(4) yes
C23 . H231 . 0.960 no
C24 . C25 . 1.383(4) yes
C24 . H241 . 0.952 no
C25 . C26 . 1.375(4) yes
C25 . H251 . 0.977 no
C26 . C27 . 1.395(4) yes
C26 . H261 . 0.980 no
C27 . H271 . 0.963 no
C28 . C29 . 1.388(3) yes
C28 . C33 . 1.390(4) yes
C29 . C30 . 1.390(4) yes
C29 . H291 . 0.978 no
C30 . C31 . 1.379(4) yes
C30 . H301 . 0.946 no
C31 . C32 . 1.372(5) yes
C31 . H311 . 0.958 no
C32 . C33 . 1.385(4) yes
C32 . H321 . 0.959 no
C33 . H331 . 0.958 no
O34 . C35 . 1.434(3) yes
O34 . C38 . 1.427(4) yes
C35 . C36 . 1.507(4) yes
C35 . H351 . 0.990 no
C35 . H352 . 1.001 no
C36 . C37 . 1.510(4) yes
C36 . H361 . 0.991 no
C36 . H362 . 0.985 no
C37 . C38 . 1.409(5) yes
C37 . H371 . 0.976 no
C37 . H372 . 0.987 no
C38 . H381 . 0.976 no
C38 . H382 . 0.983 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168343693
