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#$Date: 2020-11-06 14:23:27 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/54/7705439.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_7705439
loop_
_publ_author_name
'Harloff, Jörg'
'Schulz, Axel'
'Stoer, Philip'
'Villinger, Alexander'
_publ_section_title
;
 Pseudohalide HCN aggregate ions:
 [N₃(HCN)₃]⁻,
 [OCN(HCN)₃]⁻, [SCN(HCN)₂]⁻
 and [P(CN·HCN)₂]⁻ .
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13345
_journal_page_last               13351
_journal_paper_doi               10.1039/d0dt02973d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C36 H30 N P2 +, C2 N2 P2 -, 1.98(C H N)'
_chemical_formula_sum            'C39.98 H31.98 N4.98 P3'
_chemical_formula_weight         675.14
_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_method           SHELXL-2014/7
_audit_update_record
;
2020-08-20 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.649(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9830(8)
_cell_length_b                   12.8360(11)
_cell_length_c                   25.3008(17)
_cell_measurement_reflns_used    3609
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.40
_cell_volume                     3563.0(5)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19960
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.262
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       plate
_exptl_crystal_F_000             1407
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0533
_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)+(0.0354P)²+2.6372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3928
_reflns_number_total             6236
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02973d2.cif
_cod_data_source_block           av_ps292
_cod_depositor_comments
'Adding full bibliography for 7705438--7705442.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705439
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.994
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 0.85571(8) 0.97968(9) 0.47216(4) 0.0321(3) Uani 1 1 d . . . A 1
N1 N 0.9396(3) 0.7642(3) 0.47899(11) 0.0323(8) Uani 1 1 d . . . A 1
N2 N 0.5978(3) 0.9408(3) 0.44613(12) 0.0320(8) Uani 1 1 d . . . A 1
C1 C 0.9006(3) 0.8478(3) 0.47522(12) 0.0236(9) Uani 1 1 d . . . A 1
C2 C 0.7008(3) 0.9512(3) 0.45642(13) 0.0247(8) Uani 1 1 d . . . A 1
N3A N 1.1639(5) 0.5221(5) 0.43468(18) 0.072(2) Uani 0.963(11) 1 d . . P B 1
C3A C 1.1086(5) 0.5790(5) 0.45597(19) 0.0510(18) Uani 0.963(11) 1 d . . P B 1
N3B N 1.17(3) 0.46(3) 0.439(11) 0.072(2) Uani 0.019(6) 1 d . . P B 2
C3B C 1.08(2) 0.48(2) 0.465(9) 0.0510(18) Uani 0.019(6) 1 d . . P B 2
H3B H 1.0173 0.4966 0.4858 0.061 Uiso 0.019(6) 1 calc R U P B 2
N4 N 0.3393(3) 0.7511(3) 0.51753(12) 0.0415(9) Uani 1 1 d . . . . .
C4 C 0.4002(3) 0.8120(3) 0.50143(14) 0.0297(9) Uani 1 1 d . . . . .
P2 P 0.49661(7) 0.58222(7) 0.67735(3) 0.0150(2) Uani 1 1 d . . . . .
P3 P 0.24941(7) 0.59288(7) 0.71994(3) 0.0147(2) Uani 1 1 d . . . . .
N5 N 0.3880(2) 0.6196(2) 0.71166(9) 0.0172(6) Uani 1 1 d . . . . .
C5 C 0.4583(3) 0.4834(3) 0.62917(11) 0.0171(8) Uani 1 1 d . . . . .
C6 C 0.4609(3) 0.3792(3) 0.64424(12) 0.0197(8) Uani 1 1 d . . . . .
H6 H 0.4914 0.3604 0.6787 0.024 Uiso 1 1 calc R U . . .
C7 C 0.4195(3) 0.3032(3) 0.60941(13) 0.0233(8) Uani 1 1 d . . . . .
H7 H 0.4210 0.2321 0.6199 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3756(3) 0.3307(3) 0.55891(13) 0.0266(9) Uani 1 1 d . . . . .
H8 H 0.3470 0.2783 0.5349 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3737(3) 0.4342(3) 0.54366(13) 0.0287(9) Uani 1 1 d . . . . .
H9 H 0.3437 0.4526 0.5091 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4150(3) 0.5114(3) 0.57832(12) 0.0230(8) Uani 1 1 d . . . . .
H10 H 0.4140 0.5823 0.5677 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5569(3) 0.6913(3) 0.64306(11) 0.0160(8) Uani 1 1 d . . . . .
C12 C 0.6446(3) 0.6759(3) 0.60538(11) 0.0209(8) Uani 1 1 d . . . . .
H12 H 0.6713 0.6076 0.5973 0.025 Uiso 1 1 calc R U . . .
C13 C 0.6923(3) 0.7621(3) 0.57991(12) 0.0241(9) Uani 1 1 d . . . . .
H13 H 0.7525 0.7522 0.5546 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6534(3) 0.8609(3) 0.59100(12) 0.0254(9) Uani 1 1 d . . . . .
H14 H 0.6866 0.9189 0.5733 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5659(3) 0.8764(3) 0.62798(12) 0.0255(8) Uani 1 1 d . . . . .
H15 H 0.5388 0.9449 0.6355 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5182(3) 0.7918(3) 0.65390(12) 0.0193(8) Uani 1 1 d . . . . .
H16 H 0.4585 0.8025 0.6793 0.023 Uiso 1 1 calc R U . . .
C17 C 0.6160(3) 0.5296(3) 0.72077(12) 0.0163(7) Uani 1 1 d . . . . .
C18 C 0.7214(3) 0.4867(3) 0.70086(13) 0.0247(9) Uani 1 1 d . . . . .
H18 H 0.7307 0.4839 0.6637 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8117(3) 0.4484(3) 0.73505(13) 0.0281(9) Uani 1 1 d . . . . .
H19 H 0.8830 0.4191 0.7212 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8005(3) 0.4519(3) 0.78898(13) 0.0263(9) Uani 1 1 d . . . . .
H20 H 0.8632 0.4248 0.8122 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6963(3) 0.4955(3) 0.80910(13) 0.0257(9) Uani 1 1 d . . . . .
H21 H 0.6881 0.4988 0.8463 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6048(3) 0.5341(3) 0.77517(12) 0.0211(8) Uani 1 1 d . . . . .
H22 H 0.5338 0.5637 0.7892 0.025 Uiso 1 1 calc R U . . .
C23 C 0.2201(3) 0.6150(3) 0.78818(11) 0.0158(7) Uani 1 1 d . . . . .
C24 C 0.2865(3) 0.6893(3) 0.81666(12) 0.0241(9) Uani 1 1 d . . . . .
H24 H 0.3486 0.7271 0.8001 0.029 Uiso 1 1 calc R U . . .
C25 C 0.2635(3) 0.7094(3) 0.86895(13) 0.0295(9) Uani 1 1 d . . . . .
H25 H 0.3095 0.7609 0.8881 0.035 Uiso 1 1 calc R U . . .
C26 C 0.1737(3) 0.6546(3) 0.89338(13) 0.0261(9) Uani 1 1 d . . . . .
H26 H 0.1585 0.6678 0.9294 0.031 Uiso 1 1 calc R U . . .
C27 C 0.1060(3) 0.5805(3) 0.86551(12) 0.0231(8) Uani 1 1 d . . . . .
H27 H 0.0436 0.5435 0.8823 0.028 Uiso 1 1 calc R U . . .
C28 C 0.1289(3) 0.5599(3) 0.81320(12) 0.0202(8) Uani 1 1 d . . . . .
H28 H 0.0827 0.5084 0.7942 0.024 Uiso 1 1 calc R U . . .
C29 C 0.2071(3) 0.4601(3) 0.70557(12) 0.0157(7) Uani 1 1 d . . . . .
C30 C 0.2567(3) 0.3813(3) 0.73769(12) 0.0228(8) Uani 1 1 d . . . . .
H30 H 0.3087 0.3985 0.7675 0.027 Uiso 1 1 calc R U . . .
C31 C 0.2306(3) 0.2782(3) 0.72635(13) 0.0270(9) Uani 1 1 d . . . . .
H31 H 0.2641 0.2246 0.7485 0.032 Uiso 1 1 calc R U . . .
C32 C 0.1561(3) 0.2529(3) 0.68295(14) 0.0294(9) Uani 1 1 d . . . . .
H32 H 0.1389 0.1820 0.6750 0.035 Uiso 1 1 calc R U . . .
C33 C 0.1064(3) 0.3306(3) 0.65107(14) 0.0303(9) Uani 1 1 d . . . . .
H33 H 0.0543 0.3129 0.6214 0.036 Uiso 1 1 calc R U . . .
C34 C 0.1318(3) 0.4344(3) 0.66197(12) 0.0226(8) Uani 1 1 d . . . . .
H34 H 0.0979 0.4876 0.6397 0.027 Uiso 1 1 calc R U . . .
C35 C 0.1504(3) 0.6750(3) 0.68005(11) 0.0153(7) Uani 1 1 d . . . . .
C36 C 0.0336(3) 0.7015(3) 0.69582(12) 0.0205(8) Uani 1 1 d . . . . .
H36 H 0.0066 0.6784 0.7290 0.025 Uiso 1 1 calc R U . . .
C37 C -0.0417(3) 0.7612(3) 0.66302(12) 0.0252(9) Uani 1 1 d . . . . .
H37 H -0.1206 0.7792 0.6739 0.030 Uiso 1 1 calc R U . . .
C38 C -0.0046(3) 0.7952(3) 0.61463(12) 0.0218(8) Uani 1 1 d . . . . .
H38 H -0.0575 0.8365 0.5925 0.026 Uiso 1 1 calc R U . . .
C39 C 0.1103(3) 0.7689(3) 0.59850(12) 0.0221(8) Uani 1 1 d . . . . .
H39 H 0.1362 0.7918 0.5651 0.027 Uiso 1 1 calc R U . . .
C40 C 0.1874(3) 0.7092(3) 0.63117(12) 0.0183(8) Uani 1 1 d . . . . .
H40 H 0.2662 0.6916 0.6201 0.022 Uiso 1 1 calc R U . . .
H3A H 1.061(5) 0.621(5) 0.469(2) 0.11(3) Uiso 0.963(11) 1 d . . P B 1
H4 H 0.455(3) 0.860(3) 0.4861(14) 0.045(12) Uiso 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'
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
C1 P1 C2 94.35(17) . . ?
N1 C1 P1 174.2(3) . . ?
N2 C2 P1 174.7(4) . . ?
N3A C3A H3A 173(4) . . ?
N3B C3B H3B 180.0 . . ?
N4 C4 H4 176(2) . . ?
N5 P2 C11 109.53(15) . . ?
N5 P2 C5 115.33(14) . . ?
C11 P2 C5 107.66(15) . . ?
N5 P2 C17 108.95(13) . . ?
C11 P2 C17 108.24(14) . . ?
C5 P2 C17 106.89(15) . . ?
N5 P3 C35 111.12(14) . . ?
N5 P3 C23 108.03(14) . . ?
C35 P3 C23 108.54(14) . . ?
N5 P3 C29 114.79(14) . . ?
C35 P3 C29 107.40(15) . . ?
C23 P3 C29 106.74(15) . . ?
P2 N5 P3 139.51(19) . . ?
C6 C5 C10 120.1(3) . . ?
C6 C5 P2 119.4(2) . . ?
C10 C5 P2 120.2(3) . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.9(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C5 119.2(3) . . ?
C9 C10 H10 120.4 . . ?
C5 C10 H10 120.4 . . ?
C16 C11 C12 119.4(3) . . ?
C16 C11 P2 120.4(2) . . ?
C12 C11 P2 120.1(3) . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C17 C18 119.1(3) . . ?
C22 C17 P2 119.6(2) . . ?
C18 C17 P2 121.3(2) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C24 C23 C28 118.9(3) . . ?
C24 C23 P3 119.8(2) . . ?
C28 C23 P3 121.3(3) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C34 C29 C30 119.6(3) . . ?
C34 C29 P3 121.7(3) . . ?
C30 C29 P3 118.7(2) . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
C40 C35 C36 119.0(3) . . ?
C40 C35 P3 119.5(2) . . ?
C36 C35 P3 121.4(2) . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 121.2(3) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C35 120.6(3) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
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 C1 1.764(4) . ?
P1 C2 1.767(4) . ?
N1 C1 1.157(5) . ?
N2 C2 1.157(4) . ?
N3A C3A 1.106(7) . ?
C3A H3A 0.82(6) . ?
N3B C3B 1.2(4) . ?
C3B H3B 0.9500 . ?
N4 C4 1.118(5) . ?
C4 H4 0.96(4) . ?
P2 N5 1.582(2) . ?
P2 C11 1.790(3) . ?
P2 C5 1.795(3) . ?
P2 C17 1.802(3) . ?
P3 N5 1.584(2) . ?
P3 C35 1.792(3) . ?
P3 C23 1.794(3) . ?
P3 C29 1.799(3) . ?
C5 C6 1.391(5) . ?
C5 C10 1.397(4) . ?
C6 C7 1.378(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.390(5) . ?
C11 C12 1.400(4) . ?
C12 C13 1.394(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.389(4) . ?
C17 C18 1.397(4) . ?
C18 C19 1.377(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.383(5) . ?
C23 C28 1.400(4) . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.388(4) . ?
C29 C30 1.393(5) . ?
C30 C31 1.382(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.391(4) . ?
C35 C36 1.402(4) . ?
C36 C37 1.377(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(4) . ?
C39 H39 0.9500 . ?
C40 H40 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
C11 P2 N5 P3 125.9(3) . . . . ?
C5 P2 N5 P3 4.3(3) . . . . ?
C17 P2 N5 P3 -115.9(3) . . . . ?
C35 P3 N5 P2 -94.6(3) . . . . ?
C23 P3 N5 P2 146.4(3) . . . . ?
C29 P3 N5 P2 27.5(3) . . . . ?
N5 P2 C5 C6 -85.5(3) . . . . ?
C11 P2 C5 C6 151.9(2) . . . . ?
C17 P2 C5 C6 35.8(3) . . . . ?
N5 P2 C5 C10 88.5(3) . . . . ?
C11 P2 C5 C10 -34.1(3) . . . . ?
C17 P2 C5 C10 -150.2(2) . . . . ?
C10 C5 C6 C7 -0.8(4) . . . . ?
P2 C5 C6 C7 173.1(2) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C8 C9 C10 C5 -0.4(5) . . . . ?
C6 C5 C10 C9 0.8(4) . . . . ?
P2 C5 C10 C9 -173.1(2) . . . . ?
N5 P2 C11 C16 8.0(3) . . . . ?
C5 P2 C11 C16 134.1(3) . . . . ?
C17 P2 C11 C16 -110.7(3) . . . . ?
N5 P2 C11 C12 -172.6(2) . . . . ?
C5 P2 C11 C12 -46.5(3) . . . . ?
C17 P2 C11 C12 68.7(3) . . . . ?
C16 C11 C12 C13 0.7(4) . . . . ?
P2 C11 C12 C13 -178.7(2) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 C11 -0.2(5) . . . . ?
C12 C11 C16 C15 -0.3(5) . . . . ?
P2 C11 C16 C15 179.1(2) . . . . ?
N5 P2 C17 C22 -4.3(3) . . . . ?
C11 P2 C17 C22 114.7(3) . . . . ?
C5 P2 C17 C22 -129.5(3) . . . . ?
N5 P2 C17 C18 177.3(3) . . . . ?
C11 P2 C17 C18 -63.6(3) . . . . ?
C5 P2 C17 C18 52.1(3) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
P2 C17 C18 C19 179.1(3) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C20 C21 C22 C17 0.0(5) . . . . ?
C18 C17 C22 C21 -0.6(5) . . . . ?
P2 C17 C22 C21 -179.0(3) . . . . ?
N5 P3 C23 C24 29.1(3) . . . . ?
C35 P3 C23 C24 -91.5(3) . . . . ?
C29 P3 C23 C24 153.1(3) . . . . ?
N5 P3 C23 C28 -152.4(3) . . . . ?
C35 P3 C23 C28 87.0(3) . . . . ?
C29 P3 C23 C28 -28.5(3) . . . . ?
C28 C23 C24 C25 0.0(5) . . . . ?
P3 C23 C24 C25 178.5(3) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C26 C27 C28 C23 -0.6(5) . . . . ?
C24 C23 C28 C27 0.2(5) . . . . ?
P3 C23 C28 C27 -178.3(3) . . . . ?
N5 P3 C29 C34 -110.3(3) . . . . ?
C35 P3 C29 C34 13.8(3) . . . . ?
C23 P3 C29 C34 130.1(2) . . . . ?
N5 P3 C29 C30 66.4(3) . . . . ?
C35 P3 C29 C30 -169.5(2) . . . . ?
C23 P3 C29 C30 -53.3(3) . . . . ?
C34 C29 C30 C31 -0.3(4) . . . . ?
P3 C29 C30 C31 -177.0(2) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C32 C33 C34 C29 -0.5(5) . . . . ?
C30 C29 C34 C33 0.3(4) . . . . ?
P3 C29 C34 C33 176.9(2) . . . . ?
N5 P3 C35 C40 32.4(3) . . . . ?
C23 P3 C35 C40 151.1(3) . . . . ?
C29 P3 C35 C40 -93.9(3) . . . . ?
N5 P3 C35 C36 -150.7(3) . . . . ?
C23 P3 C35 C36 -32.1(3) . . . . ?
C29 P3 C35 C36 83.0(3) . . . . ?
C40 C35 C36 C37 -0.4(5) . . . . ?
P3 C35 C36 C37 -177.3(3) . . . . ?
C35 C36 C37 C38 0.3(5) . . . . ?
C36 C37 C38 C39 0.1(5) . . . . ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C38 C39 C40 C35 0.2(5) . . . . ?
C36 C35 C40 C39 0.2(5) . . . . ?
P3 C35 C40 C39 177.1(3) . . . . ?
