#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/29/4302997.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_4302997
loop_
_publ_author_name
'Thomas S. Teets'
'James B. Updegraff'
'Arthur J. Esswein'
'Thomas G. Gray'
_publ_section_title
;
Three-Coordinate, Phosphine-Ligated Azadipyrromethene Complexes of
Univalent Group 11 Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8134
_journal_page_last               8144
_journal_paper_doi               10.1021/ic900208a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H41 Ag N3 O2 P'
_chemical_formula_sum            'C40 H41 Ag N3 O2 P'
_chemical_formula_weight         734.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.336(3)
_cell_angle_beta                 102.065(3)
_cell_angle_gamma                89.987(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4051(8)
_cell_length_b                   11.7105(9)
_cell_length_c                   15.7693(12)
_cell_measurement_reflns_used    9128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.66
_cell_measurement_theta_min      2.71
_cell_volume                     1925.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30783
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.8644
_exptl_absorpt_correction_T_min  0.7615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'AXScale in APEX2 (Bruker, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'irregular chunk'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         2.741
_refine_diff_density_min         -2.016
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         8775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1115P)²+1.4442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                8072
_reflns_number_total             8775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900208a_si_002_5.cif
_cod_data_source_block           ju081706
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1925.2(2)
_cod_database_code               4302997
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.753927(15) 0.976711(16) 0.517170(12) 0.02029(10) Uani 1 1 d . . .
P1 P 0.69182(6) 1.02941(6) 0.65726(5) 0.02014(15) Uani 1 1 d . . .
N1 N 0.7188(2) 0.8272(2) 0.37876(15) 0.0190(4) Uani 1 1 d . . .
N3 N 0.8361(2) 1.0794(2) 0.44375(16) 0.0211(4) Uani 1 1 d . . .
N2 N 0.72864(19) 0.9561(2) 0.28647(16) 0.0190(4) Uani 1 1 d . . .
C1 C 0.6976(2) 0.8537(2) 0.29731(18) 0.0195(5) Uani 1 1 d . . .
C18 C 0.6820(2) 0.7088(2) 0.35243(19) 0.0202(5) Uani 1 1 d . . .
C2 C 0.7919(2) 1.0561(2) 0.34971(19) 0.0191(5) Uani 1 1 d . . .
C5 C 0.8915(2) 1.1923(2) 0.47952(19) 0.0214(5) Uani 1 1 d . . .
C3 C 0.8223(2) 1.1611(2) 0.32718(19) 0.0211(5) Uani 1 1 d . . .
C19 C 0.6347(2) 0.6551(2) 0.25485(18) 0.0209(5) Uani 1 1 d . . .
H19 H 0.6032 0.5729 0.2212 0.025 Uiso 1 1 calc R . .
C20 C 0.6436(2) 0.7458(2) 0.21870(18) 0.0196(5) Uani 1 1 d . . .
C17 C 0.6925(2) 0.6453(2) 0.41882(19) 0.0221(5) Uani 1 1 d . . .
C21 C 0.6144(2) 0.7320(2) 0.12057(19) 0.0215(5) Uani 1 1 d . . .
C4 C 0.8844(2) 1.2455(2) 0.40956(19) 0.0226(5) Uani 1 1 d . . .
H4 H 0.9167 1.3246 0.4185 0.027 Uiso 1 1 calc R . .
C39 C 0.5851(3) 0.9170(3) 0.6628(2) 0.0270(6) Uani 1 1 d . . .
H39A H 0.6293 0.8487 0.6735 0.032 Uiso 1 1 calc R . .
H39B H 0.5480 0.9557 0.7164 0.032 Uiso 1 1 calc R . .
C26 C 0.5796(2) 0.8282(2) 0.0894(2) 0.0245(5) Uani 1 1 d . . .
H26 H 0.5735 0.9064 0.1333 0.029 Uiso 1 1 calc R . .
C27 C 0.7975(2) 1.1725(2) 0.23561(19) 0.0217(5) Uani 1 1 d . . .
C22 C 0.6199(3) 0.6178(2) 0.0529(2) 0.0250(5) Uani 1 1 d . . .
H22 H 0.6426 0.5510 0.0720 0.030 Uiso 1 1 calc R . .
C12 C 0.7777(3) 0.6862(3) 0.5036(2) 0.0260(5) Uani 1 1 d . . .
H12 H 0.8303 0.7567 0.5187 0.031 Uiso 1 1 calc R . .
C35 C 0.6113(3) 1.1680(3) 0.6850(2) 0.0259(5) Uani 1 1 d . . .
H35A H 0.5328 1.1522 0.6401 0.031 Uiso 1 1 calc R . .
H35B H 0.5951 1.1874 0.7476 0.031 Uiso 1 1 calc R . .
C32 C 0.7829(3) 1.2873(2) 0.22758(19) 0.0231(5) Uani 1 1 d . . .
H32 H 0.7871 1.3570 0.2821 0.028 Uiso 1 1 calc R . .
C6 C 0.9519(2) 1.2480(2) 0.57747(19) 0.0221(5) Uani 1 1 d . . .
C31 C 0.7624(3) 1.3021(2) 0.1422(2) 0.0245(5) Uani 1 1 d . . .
H31 H 0.7530 1.3811 0.1386 0.029 Uiso 1 1 calc R . .
C11 C 0.9908(2) 1.1775(3) 0.63192(19) 0.0230(5) Uani 1 1 d . . .
H11 H 0.9803 1.0910 0.6045 0.028 Uiso 1 1 calc R . .
C25 C 0.5538(3) 0.8108(3) -0.0050(2) 0.0283(6) Uani 1 1 d . . .
H25 H 0.5318 0.8773 -0.0247 0.034 Uiso 1 1 calc R . .
C37 C 0.8094(3) 1.0558(3) 0.7622(2) 0.0282(6) Uani 1 1 d . . .
H37A H 0.8555 1.1348 0.7778 0.034 Uiso 1 1 calc R . .
H37B H 0.7712 1.0619 0.8144 0.034 Uiso 1 1 calc R . .
C16 C 0.6178(3) 0.5386(3) 0.3974(2) 0.0278(6) Uani 1 1 d . . .
H16 H 0.5609 0.5079 0.3398 0.033 Uiso 1 1 calc R . .
C30 C 0.7557(3) 1.2007(3) 0.0618(2) 0.0251(5) Uani 1 1 d . . .
C10 C 1.0446(2) 1.2318(3) 0.7256(2) 0.0275(6) Uani 1 1 d . . .
H10 H 1.0695 1.1824 0.7618 0.033 Uiso 1 1 calc R . .
C23 C 0.5932(3) 0.5993(3) -0.0407(2) 0.0287(6) Uani 1 1 d . . .
H23 H 0.5973 0.5207 -0.0848 0.034 Uiso 1 1 calc R . .
C29 C 0.7674(3) 1.0849(3) 0.0676(2) 0.0289(6) Uani 1 1 d . . .
H29 H 0.7610 1.0152 0.0127 0.035 Uiso 1 1 calc R . .
C7 C 0.9734(3) 1.3753(3) 0.6190(2) 0.0271(6) Uani 1 1 d . . .
H7 H 0.9509 1.4249 0.5826 0.032 Uiso 1 1 calc R . .
C24 C 0.5603(3) 0.6965(3) -0.0701(2) 0.0281(6) Uani 1 1 d . . .
C13 C 0.7861(3) 0.6252(3) 0.5657(2) 0.0315(6) Uani 1 1 d . . .
H13 H 0.8439 0.6543 0.6230 0.038 Uiso 1 1 calc R . .
C40 C 0.4859(3) 0.8660(3) 0.5751(2) 0.0301(6) Uani 1 1 d . . .
H40A H 0.4478 0.9336 0.5600 0.045 Uiso 1 1 calc R . .
H40B H 0.4256 0.8155 0.5853 0.045 Uiso 1 1 calc R . .
H40C H 0.5205 0.8161 0.5237 0.045 Uiso 1 1 calc R . .
C28 C 0.7884(3) 1.0716(2) 0.1535(2) 0.0255(5) Uani 1 1 d . . .
H28 H 0.7969 0.9923 0.1567 0.031 Uiso 1 1 calc R . .
C8 C 1.0270(3) 1.4298(3) 0.7123(2) 0.0313(6) Uani 1 1 d . . .
H8 H 1.0397 1.5163 0.7396 0.038 Uiso 1 1 calc R . .
C9 C 1.0622(3) 1.3584(3) 0.7664(2) 0.0312(6) Uani 1 1 d . . .
H9 H 1.0978 1.3959 0.8307 0.037 Uiso 1 1 calc R . .
C36 C 0.6798(3) 1.2787(3) 0.6827(2) 0.0325(6) Uani 1 1 d . . .
H36A H 0.7591 1.2929 0.7249 0.049 Uiso 1 1 calc R . .
H36B H 0.6346 1.3509 0.7024 0.049 Uiso 1 1 calc R . .
H36C H 0.6895 1.2633 0.6195 0.049 Uiso 1 1 calc R . .
O1 O 0.5356(2) 0.6691(2) -0.16434(15) 0.0363(5) Uani 1 1 d . . .
C34 C 0.7206(3) 1.3184(3) -0.0362(2) 0.0303(6) Uani 1 1 d . . .
H34A H 0.6471 1.3485 -0.0160 0.045 Uiso 1 1 calc R . .
H34B H 0.7120 1.3090 -0.1014 0.045 Uiso 1 1 calc R . .
H34C H 0.7892 1.3769 0.0018 0.045 Uiso 1 1 calc R . .
C15 C 0.6270(3) 0.4782(3) 0.4597(2) 0.0330(6) Uani 1 1 d . . .
H15 H 0.5760 0.4065 0.4445 0.040 Uiso 1 1 calc R . .
C14 C 0.7098(3) 0.5210(3) 0.5442(2) 0.0342(7) Uani 1 1 d . . .
H14 H 0.7145 0.4797 0.5870 0.041 Uiso 1 1 calc R . .
C33 C 0.5232(3) 0.7704(3) -0.1954(2) 0.0409(8) Uani 1 1 d . . .
H33A H 0.4533 0.8131 -0.1778 0.061 Uiso 1 1 calc R . .
H33B H 0.5122 0.7409 -0.2630 0.061 Uiso 1 1 calc R . .
H33C H 0.5958 0.8267 -0.1667 0.061 Uiso 1 1 calc R . .
C38 C 0.8958(3) 0.9549(4) 0.7516(3) 0.0416(8) Uani 1 1 d . . .
H38A H 0.8502 0.8759 0.7332 0.062 Uiso 1 1 calc R . .
H38B H 0.9532 0.9704 0.8108 0.062 Uiso 1 1 calc R . .
H38C H 0.9394 0.9534 0.7039 0.062 Uiso 1 1 calc R . .
O2 O 0.7399(2) 1.20341(19) -0.02582(14) 0.0303(5) 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
N1 Ag1 N3 83.31(8) . . ?
N1 Ag1 P1 139.18(6) . . ?
N3 Ag1 P1 135.45(6) . . ?
C35 P1 C37 103.67(14) . . ?
C35 P1 C39 102.09(14) . . ?
C37 P1 C39 102.95(15) . . ?
C35 P1 Ag1 114.41(10) . . ?
C37 P1 Ag1 116.82(10) . . ?
C39 P1 Ag1 115.04(10) . . ?
C18 N1 C1 105.6(2) . . ?
C18 N1 Ag1 131.24(18) . . ?
C1 N1 Ag1 120.81(16) . . ?
C5 N3 C2 106.4(2) . . ?
C5 N3 Ag1 128.13(19) . . ?
C2 N3 Ag1 120.54(16) . . ?
C1 N2 C2 128.3(2) . . ?
N2 C1 N1 128.2(2) . . ?
N2 C1 C20 121.7(2) . . ?
N1 C1 C20 110.0(2) . . ?
N1 C18 C19 112.2(2) . . ?
N1 C18 C17 122.1(2) . . ?
C19 C18 C17 125.7(2) . . ?
N2 C2 N3 127.8(2) . . ?
N2 C2 C3 122.4(2) . . ?
N3 C2 C3 109.8(2) . . ?
N3 C5 C4 111.1(2) . . ?
N3 C5 C6 122.2(2) . . ?
C4 C5 C6 126.7(2) . . ?
C4 C3 C2 105.3(2) . . ?
C4 C3 C27 127.2(2) . . ?
C2 C3 C27 127.5(2) . . ?
C20 C19 C18 106.7(2) . . ?
C20 C19 H19 126.6 . . ?
C18 C19 H19 126.6 . . ?
C19 C20 C1 105.6(2) . . ?
C19 C20 C21 126.7(2) . . ?
C1 C20 C21 127.5(2) . . ?
C12 C17 C16 118.2(3) . . ?
C12 C17 C18 121.8(2) . . ?
C16 C17 C18 120.0(3) . . ?
C22 C21 C26 117.2(3) . . ?
C22 C21 C20 119.6(2) . . ?
C26 C21 C20 123.2(2) . . ?
C3 C4 C5 107.5(2) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
C40 C39 P1 113.2(2) . . ?
C40 C39 H39A 108.9 . . ?
P1 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
P1 C39 H39B 108.9 . . ?
H39A C39 H39B 107.8 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C32 C27 C28 117.4(2) . . ?
C32 C27 C3 120.2(2) . . ?
C28 C27 C3 122.4(2) . . ?
C23 C22 C21 122.2(3) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C13 C12 C17 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C17 C12 H12 119.5 . . ?
C36 C35 P1 113.5(2) . . ?
C36 C35 H35A 108.9 . . ?
P1 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
P1 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C31 C32 C27 121.9(2) . . ?
C31 C32 H32 119.1 . . ?
C27 C32 H32 119.1 . . ?
C11 C6 C7 118.1(3) . . ?
C11 C6 C5 121.8(2) . . ?
C7 C6 C5 120.2(3) . . ?
C32 C31 C30 119.6(2) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C10 C11 C6 121.1(3) . . ?
C10 C11 H11 119.4 . . ?
C6 C11 H11 119.4 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C38 C37 P1 112.8(2) . . ?
C38 C37 H37A 109.0 . . ?
P1 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
P1 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
O2 C30 C31 125.4(3) . . ?
O2 C30 C29 114.9(2) . . ?
C31 C30 C29 119.7(3) . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O1 C24 C25 125.0(3) . . ?
O1 C24 C23 115.4(3) . . ?
C25 C24 C23 119.6(3) . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C29 C28 C27 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C24 O1 C33 116.4(3) . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
O1 C33 H33A 109.5 . . ?
O1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C30 O2 C34 117.1(2) . . ?
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
Ag1 N1 2.229(2) . ?
Ag1 N3 2.255(2) . ?
Ag1 P1 2.3387(7) . ?
P1 C35 1.828(3) . ?
P1 C37 1.830(3) . ?
P1 C39 1.830(3) . ?
N1 C18 1.342(3) . ?
N1 C1 1.397(3) . ?
N3 C5 1.341(3) . ?
N3 C2 1.391(4) . ?
N2 C1 1.327(3) . ?
N2 C2 1.332(3) . ?
C1 C20 1.451(4) . ?
C18 C19 1.426(4) . ?
C18 C17 1.466(4) . ?
C2 C3 1.453(3) . ?
C5 C4 1.433(4) . ?
C5 C6 1.463(4) . ?
C3 C4 1.375(4) . ?
C3 C27 1.465(4) . ?
C19 C20 1.381(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.464(4) . ?
C17 C12 1.405(4) . ?
C17 C16 1.410(4) . ?
C21 C22 1.402(4) . ?
C21 C26 1.404(4) . ?
C4 H4 0.9500 . ?
C39 C40 1.523(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C26 C25 1.397(4) . ?
C26 H26 0.9500 . ?
C27 C32 1.400(4) . ?
C27 C28 1.402(4) . ?
C22 C23 1.381(4) . ?
C22 H22 0.9500 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C35 C36 1.529(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C32 C31 1.389(4) . ?
C32 H32 0.9500 . ?
C6 C11 1.395(4) . ?
C6 C7 1.403(4) . ?
C31 C30 1.391(4) . ?
C31 H31 0.9500 . ?
C11 C10 1.390(4) . ?
C11 H11 0.9500 . ?
C25 C24 1.389(4) . ?
C25 H25 0.9500 . ?
C37 C38 1.526(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C16 C15 1.385(4) . ?
C16 H16 0.9500 . ?
C30 O2 1.368(3) . ?
C30 C29 1.395(4) . ?
C10 C9 1.391(4) . ?
C10 H10 0.9500 . ?
C23 C24 1.395(4) . ?
C23 H23 0.9500 . ?
C29 C28 1.389(4) . ?
C29 H29 0.9500 . ?
C7 C8 1.384(4) . ?
C7 H7 0.9500 . ?
C24 O1 1.372(4) . ?
C13 C14 1.397(5) . ?
C13 H13 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C28 H28 0.9500 . ?
C8 C9 1.393(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O1 C33 1.430(4) . ?
C34 O2 1.424(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C15 C14 1.388(5) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 -0.013 0.000 329.7 30.2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336796
