#------------------------------------------------------------------------------
#$Date: 2016-07-01 13:47:16 +0300 (Fri, 01 Jul 2016) $
#$Revision: 184111 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/90/7119068.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_7119068
loop_
_publ_author_name
'Alexander Hinz'
'Axel Schulz'
'Alexander Villinger'
_publ_section_title
;
 On the behaviour of biradicaloid [P(mu-NTer)]2 towards Lewis acids and
 bases
;
_journal_name_full               Chem.Commun.
_journal_page_first              6328
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'C48 H50 N2 P -, C14 H24 N4 P +, 5.41 (C6 H6)'
_chemical_formula_sum            'C94.45 H106.45 N6 P2'
_chemical_formula_weight         1387.64
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-03 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                97.700(3)
_cell_angle_beta                 93.029(3)
_cell_angle_gamma                106.714(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2213(6)
_cell_length_b                   16.2437(9)
_cell_length_c                   22.0973(12)
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.45
_cell_volume                     4144.2(4)
_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-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            133897
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.869
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_description       rod
_exptl_crystal_F_000             1490
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_platon_squeeze_details
;
The unit cell contains in average 10.82 benzene molecules which have been 
treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         18856
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0808P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12108
_reflns_number_total             18856
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc01935h2.cif
_cod_data_source_block           ah302a_2
_cod_database_code               7119068
_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   0.942
_shelx_estimated_absorpt_t_max   0.989
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_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 0.76677(3) 0.85186(2) 0.23098(2) 0.02563(10) Uani 1 1 d . . . . .
P2 P 0.56223(4) 0.20706(3) 0.22823(2) 0.03866(12) Uani 1 1 d . . . . .
N1 N 0.76295(10) 0.92712(8) 0.19272(5) 0.0268(3) Uani 1 1 d . . . . .
N2 N 0.64694(10) 0.82482(8) 0.25952(5) 0.0279(3) Uani 1 1 d . . . . .
N3 N 0.34785(11) 0.23673(8) 0.25137(6) 0.0327(3) Uani 1 1 d . . . . .
N4 N 0.46282(12) 0.33879(8) 0.21178(6) 0.0385(3) Uani 1 1 d . . . . .
N5 N 0.38530(10) 0.07555(8) 0.14900(5) 0.0263(3) Uani 1 1 d . . . . .
N6 N 0.48225(10) 0.02554(8) 0.21168(6) 0.0290(3) Uani 1 1 d . . . . .
C1 C 0.85322(12) 0.96870(9) 0.16167(6) 0.0245(3) Uani 1 1 d . . . . .
C2 C 0.96212(12) 1.01981(9) 0.19037(6) 0.0259(3) Uani 1 1 d . . . . .
C3 C 1.04506(13) 1.06338(10) 0.15524(7) 0.0283(3) Uani 1 1 d . . . . .
H3 H 1.1184 1.0969 0.1749 0.034 Uiso 1 1 calc R U . . .
C4 C 1.02358(13) 1.05912(10) 0.09267(7) 0.0306(3) Uani 1 1 d . . . . .
H4 H 1.0810 1.0895 0.0696 0.037 Uiso 1 1 calc R U . . .
C5 C 0.91703(13) 1.00986(10) 0.06426(7) 0.0298(3) Uani 1 1 d . . . . .
H5 H 0.9013 1.0069 0.0213 0.036 Uiso 1 1 calc R U . . .
C6 C 0.83264(12) 0.96464(9) 0.09733(6) 0.0255(3) Uani 1 1 d . . . . .
C7 C 0.99395(12) 1.03146(10) 0.25809(6) 0.0269(3) Uani 1 1 d . . . . .
C8 C 1.06427(13) 0.98669(10) 0.28147(7) 0.0307(3) Uani 1 1 d . . . . .
C9 C 1.10274(14) 1.00525(11) 0.34366(7) 0.0400(4) Uani 1 1 d . . . . .
H9 H 1.1512 0.9749 0.3592 0.048 Uiso 1 1 calc R U . . .
C10 C 1.07239(16) 1.06658(12) 0.38344(7) 0.0457(5) Uani 1 1 d . . . . .
C11 C 1.00059(16) 1.10931(11) 0.35982(7) 0.0426(4) Uani 1 1 d . . . . .
H11 H 0.9784 1.1512 0.3867 0.051 Uiso 1 1 calc R U . . .
C12 C 0.95998(14) 1.09277(10) 0.29795(7) 0.0327(4) Uani 1 1 d . . . . .
C13 C 1.09879(15) 0.91804(11) 0.24124(8) 0.0388(4) Uani 1 1 d . . . . .
H13A H 1.0300 0.8742 0.2199 0.058 Uiso 0.67(4) 1 calc R U P A 1
H13B H 1.1414 0.8902 0.2665 0.058 Uiso 0.67(4) 1 calc R U P A 1
H13C H 1.1476 0.9449 0.2111 0.058 Uiso 0.67(4) 1 calc R U P A 1
H13D H 1.1790 0.9226 0.2531 0.058 Uiso 0.33(4) 1 calc R U P A 2
H13E H 1.0905 0.9264 0.1983 0.058 Uiso 0.33(4) 1 calc R U P A 2
H13F H 1.0495 0.8604 0.2460 0.058 Uiso 0.33(4) 1 calc R U P A 2
C14 C 1.1140(2) 1.08440(16) 0.45076(8) 0.0684(7) Uani 1 1 d . . . . .
H14A H 1.1981 1.1052 0.4557 0.103 Uiso 0.68(4) 1 calc R U P B 1
H14B H 1.0875 1.0307 0.4685 0.103 Uiso 0.68(4) 1 calc R U P B 1
H14C H 1.0835 1.1288 0.4719 0.103 Uiso 0.68(4) 1 calc R U P B 1
H14D H 1.1513 1.1469 0.4632 0.103 Uiso 0.32(4) 1 calc R U P B 2
H14E H 1.1692 1.0525 0.4581 0.103 Uiso 0.32(4) 1 calc R U P B 2
H14F H 1.0487 1.0654 0.4747 0.103 Uiso 0.32(4) 1 calc R U P B 2
C15 C 0.88143(15) 1.14027(11) 0.27441(8) 0.0405(4) Uani 1 1 d . . . . .
H15A H 0.9242 1.1845 0.2513 0.061 Uiso 1 1 calc R U . . .
H15B H 0.8517 1.1684 0.3091 0.061 Uiso 1 1 calc R U . . .
H15C H 0.8173 1.0988 0.2475 0.061 Uiso 1 1 calc R U . . .
C16 C 0.71812(12) 0.91063(10) 0.06640(6) 0.0265(3) Uani 1 1 d . . . . .
C17 C 0.62858(12) 0.94810(10) 0.06193(6) 0.0271(3) Uani 1 1 d . . . . .
C18 C 0.52180(13) 0.89673(11) 0.03387(7) 0.0312(4) Uani 1 1 d . . . . .
H18 H 0.4615 0.9224 0.0303 0.037 Uiso 1 1 calc R U . . .
C19 C 0.50056(13) 0.80934(11) 0.01096(7) 0.0324(4) Uani 1 1 d . . . . .
C20 C 0.58996(14) 0.77335(10) 0.01641(7) 0.0331(4) Uani 1 1 d . . . . .
H20 H 0.5767 0.7134 0.0012 0.040 Uiso 1 1 calc R U . . .
C21 C 0.69861(13) 0.82243(10) 0.04352(6) 0.0290(3) Uani 1 1 d . . . . .
C22 C 0.64748(14) 1.04153(10) 0.08887(7) 0.0328(4) Uani 1 1 d . . . . .
H22A H 0.7056 1.0791 0.0676 0.049 Uiso 1 1 calc R U . . .
H22B H 0.6739 1.0505 0.1326 0.049 Uiso 1 1 calc R U . . .
H22C H 0.5753 1.0560 0.0840 0.049 Uiso 1 1 calc R U . . .
C23 C 0.38428(15) 0.75502(12) -0.01977(9) 0.0457(4) Uani 1 1 d . . . . .
H23A H 0.3736 0.7701 -0.0607 0.069 Uiso 0.67(3) 1 calc R U P C 1
H23B H 0.3244 0.7664 0.0049 0.069 Uiso 0.67(3) 1 calc R U P C 1
H23C H 0.3793 0.6932 -0.0234 0.069 Uiso 0.67(3) 1 calc R U P C 1
H23D H 0.3498 0.7100 0.0048 0.069 Uiso 0.33(3) 1 calc R U P C 2
H23E H 0.3929 0.7275 -0.0608 0.069 Uiso 0.33(3) 1 calc R U P C 2
H23F H 0.3346 0.7923 -0.0233 0.069 Uiso 0.33(3) 1 calc R U P C 2
C24 C 0.79311(15) 0.78064(11) 0.04992(8) 0.0392(4) Uani 1 1 d . . . . .
H24A H 0.7725 0.7248 0.0224 0.059 Uiso 0.85(6) 1 calc R U P D 1
H24B H 0.8035 0.7710 0.0924 0.059 Uiso 0.85(6) 1 calc R U P D 1
H24C H 0.8647 0.8190 0.0391 0.059 Uiso 0.85(6) 1 calc R U P D 1
H24D H 0.8392 0.8054 0.0893 0.059 Uiso 0.15(6) 1 calc R U P D 2
H24E H 0.8421 0.7916 0.0164 0.059 Uiso 0.15(6) 1 calc R U P D 2
H24F H 0.7594 0.7178 0.0482 0.059 Uiso 0.15(6) 1 calc R U P D 2
C25A C 0.6230(8) 0.7547(3) 0.2985(2) 0.0296(5) Uani 0.488(5) 1 d DG . P E 1
C26A C 0.6380(7) 0.6738(3) 0.2799(2) 0.0304(5) Uani 0.488(5) 1 d DG . P E 1
C27A C 0.6196(4) 0.6123(3) 0.3193(2) 0.0307(6) Uani 0.488(5) 1 d DG . P E 1
H27A H 0.6299 0.5570 0.3065 0.037 Uiso 0.488(5) 1 calc R U P E 1
C28A C 0.5862(3) 0.6317(2) 0.37730(17) 0.0296(5) Uani 0.488(5) 1 d DG . P E 1
H28A H 0.5736 0.5896 0.4042 0.036 Uiso 0.488(5) 1 calc R U P E 1
C29A C 0.5712(3) 0.7126(2) 0.39594(16) 0.0304(5) Uani 0.488(5) 1 d DG . P E 1
H29A H 0.5483 0.7258 0.4356 0.037 Uiso 0.488(5) 1 calc R U P E 1
C30A C 0.5896(6) 0.7741(2) 0.3565(2) 0.0307(6) Uani 0.488(5) 1 d DG . P E 1
C31A C 0.6565(10) 0.6418(10) 0.2145(3) 0.0289(4) Uani 0.488(5) 1 d D . P E 1
C32A C 0.5734(8) 0.6303(7) 0.1650(3) 0.0304(5) Uani 0.488(5) 1 d D . P E 1
C33A C 0.5890(5) 0.5906(4) 0.1076(3) 0.0297(5) Uani 0.488(5) 1 d D . P E 1
H33A H 0.5315 0.5813 0.0746 0.036 Uiso 0.488(5) 1 calc R U P E 1
C34A C 0.6855(4) 0.5643(4) 0.09666(19) 0.0289(4) Uani 0.488(5) 1 d D . P E 1
C35A C 0.7654(6) 0.5747(4) 0.1461(2) 0.0304(5) Uani 0.488(5) 1 d D . P E 1
H35A H 0.8311 0.5556 0.1398 0.036 Uiso 0.488(5) 1 calc R U P E 1
C36A C 0.7526(8) 0.6121(5) 0.2046(3) 0.0297(5) Uani 0.488(5) 1 d D . P E 1
C37A C 0.4698(12) 0.6608(13) 0.1712(6) 0.0405(10) Uani 0.488(5) 1 d D . P E 1
H37A H 0.4893 0.7223 0.1664 0.061 Uiso 0.488(5) 1 calc R U P E 1
H37B H 0.4431 0.6537 0.2118 0.061 Uiso 0.488(5) 1 calc R U P E 1
H37C H 0.4088 0.6263 0.1394 0.061 Uiso 0.488(5) 1 calc R U P E 1
C38A C 0.7072(12) 0.5220(14) 0.0353(4) 0.0512(17) Uani 0.488(5) 1 d D . P E 1
H38A H 0.6350 0.4995 0.0086 0.077 Uiso 0.488(5) 1 calc R U P E 1
H38B H 0.7381 0.4739 0.0410 0.077 Uiso 0.488(5) 1 calc R U P E 1
H38C H 0.7626 0.5650 0.0162 0.077 Uiso 0.488(5) 1 calc R U P E 1
C39A C 0.8466(15) 0.6294(18) 0.2556(6) 0.0434(9) Uani 0.488(5) 1 d D . P E 1
H39A H 0.9051 0.6027 0.2416 0.065 Uiso 0.488(5) 1 calc R U P E 1
H39B H 0.8144 0.6044 0.2911 0.065 Uiso 0.488(5) 1 calc R U P E 1
H39C H 0.8815 0.6923 0.2673 0.065 Uiso 0.488(5) 1 calc R U P E 1
C40A C 0.5624(5) 0.8576(4) 0.3756(5) 0.0354(8) Uani 0.488(5) 1 d D . P E 1
C41A C 0.4478(5) 0.8599(3) 0.3784(2) 0.0349(7) Uani 0.488(5) 1 d D . P E 1
C42A C 0.4261(4) 0.9365(2) 0.4028(2) 0.0334(7) Uani 0.488(5) 1 d D . P E 1
H42A H 0.3491 0.9371 0.4058 0.040 Uiso 0.488(5) 1 calc R U P E 1
C43A C 0.5162(4) 1.0128(3) 0.4230(3) 0.0354(8) Uani 0.488(5) 1 d D . P E 1
C44A C 0.6283(4) 1.0090(3) 0.4211(4) 0.0349(7) Uani 0.488(5) 1 d D . P E 1
H44A H 0.6902 1.0601 0.4354 0.042 Uiso 0.488(5) 1 calc R U P E 1
C45A C 0.6520(5) 0.9327(4) 0.3990(5) 0.0334(7) Uani 0.488(5) 1 d D . P E 1
C46A C 0.3495(7) 0.7791(4) 0.3531(3) 0.0447(13) Uani 0.488(5) 1 d D . P E 1
H46A H 0.2772 0.7938 0.3520 0.067 Uiso 0.488(5) 1 calc R U P E 1
H46B H 0.3457 0.7346 0.3794 0.067 Uiso 0.488(5) 1 calc R U P E 1
H46C H 0.3623 0.7567 0.3114 0.067 Uiso 0.488(5) 1 calc R U P E 1
C47A C 0.4885(10) 1.0947(6) 0.4478(6) 0.0557(18) Uani 0.488(5) 1 d D . P E 1
H47A H 0.5188 1.1396 0.4224 0.084 Uiso 0.488(5) 1 calc R U P E 1
H47B H 0.5237 1.1153 0.4901 0.084 Uiso 0.488(5) 1 calc R U P E 1
H47C H 0.4051 1.0826 0.4471 0.084 Uiso 0.488(5) 1 calc R U P E 1
C48A C 0.7744(7) 0.9314(9) 0.4033(8) 0.0363(14) Uani 0.488(5) 1 d D . P E 1
H48A H 0.7971 0.9190 0.3620 0.054 Uiso 0.488(5) 1 calc R U P E 1
H48B H 0.7821 0.8863 0.4270 0.054 Uiso 0.488(5) 1 calc R U P E 1
H48C H 0.8241 0.9882 0.4237 0.054 Uiso 0.488(5) 1 calc R U P E 1
C25B C 0.6180(8) 0.7590(3) 0.2937(2) 0.0296(5) Uani 0.512(5) 1 d DG . P E 2
C26B C 0.6282(7) 0.6762(3) 0.2766(2) 0.0304(5) Uani 0.512(5) 1 d DG . P E 2
C27B C 0.5957(4) 0.6137(2) 0.3148(2) 0.0307(6) Uani 0.512(5) 1 d DG . P E 2
H27B H 0.6027 0.5572 0.3031 0.037 Uiso 0.512(5) 1 calc R U P E 2
C28B C 0.5529(3) 0.6340(2) 0.37003(15) 0.0296(5) Uani 0.512(5) 1 d DG . P E 2
H28B H 0.5306 0.5913 0.3961 0.036 Uiso 0.512(5) 1 calc R U P E 2
C29B C 0.5426(3) 0.7168(2) 0.38714(14) 0.0304(5) Uani 0.512(5) 1 d DG . P E 2
H29B H 0.5133 0.7306 0.4249 0.037 Uiso 0.512(5) 1 calc R U P E 2
C30B C 0.5751(6) 0.7793(2) 0.3490(2) 0.0307(6) Uani 0.512(5) 1 d DG . P E 2
C31B C 0.6640(10) 0.6433(10) 0.2154(3) 0.0289(4) Uani 0.512(5) 1 d D . P E 2
C32B C 0.5896(7) 0.6311(6) 0.1618(3) 0.0304(5) Uani 0.512(5) 1 d D . P E 2
C33B C 0.6165(5) 0.5926(4) 0.1063(3) 0.0297(5) Uani 0.512(5) 1 d D . P E 2
H33B H 0.5661 0.5845 0.0703 0.036 Uiso 0.512(5) 1 calc R U P E 2
C34B C 0.7146(4) 0.5654(4) 0.10192(19) 0.0289(4) Uani 0.512(5) 1 d D . P E 2
C35B C 0.7887(5) 0.5826(4) 0.1542(2) 0.0304(5) Uani 0.512(5) 1 d D . P E 2
H35B H 0.8578 0.5671 0.1518 0.036 Uiso 0.512(5) 1 calc R U P E 2
C36B C 0.7670(7) 0.6217(5) 0.2106(2) 0.0297(5) Uani 0.512(5) 1 d D . P E 2
C37B C 0.4835(11) 0.6595(13) 0.1646(6) 0.0405(10) Uani 0.512(5) 1 d D . P E 2
H37D H 0.4448 0.6503 0.1232 0.061 Uiso 0.512(5) 1 calc R U P E 2
H37E H 0.5044 0.7214 0.1819 0.061 Uiso 0.512(5) 1 calc R U P E 2
H37F H 0.4317 0.6254 0.1906 0.061 Uiso 0.512(5) 1 calc R U P E 2
C38B C 0.7367(12) 0.5232(13) 0.0406(4) 0.0512(17) Uani 0.512(5) 1 d D . P E 2
H38D H 0.7076 0.4598 0.0376 0.077 Uiso 0.512(5) 1 calc R U P E 2
H38E H 0.8195 0.5404 0.0367 0.077 Uiso 0.512(5) 1 calc R U P E 2
H38F H 0.6975 0.5421 0.0077 0.077 Uiso 0.512(5) 1 calc R U P E 2
C39B C 0.8534(15) 0.6369(16) 0.2649(5) 0.0434(9) Uani 0.512(5) 1 d D . P E 2
H39D H 0.9253 0.6297 0.2508 0.065 Uiso 0.512(5) 1 calc R U P E 2
H39E H 0.8238 0.5948 0.2924 0.065 Uiso 0.512(5) 1 calc R U P E 2
H39F H 0.8676 0.6961 0.2869 0.065 Uiso 0.512(5) 1 calc R U P E 2
C40B C 0.5486(5) 0.8622(3) 0.3694(5) 0.0354(8) Uani 0.512(5) 1 d D . P E 2
C41B C 0.4335(5) 0.8628(3) 0.36074(19) 0.0349(7) Uani 0.512(5) 1 d D . P E 2
C42B C 0.4068(4) 0.9388(2) 0.38097(19) 0.0334(7) Uani 0.512(5) 1 d D . P E 2
H42B H 0.3297 0.9391 0.3737 0.040 Uiso 0.512(5) 1 calc R U P E 2
C43B C 0.4856(4) 1.0131(3) 0.4108(3) 0.0354(8) Uani 0.512(5) 1 d D . P E 2
C44B C 0.5994(4) 1.0123(3) 0.4171(3) 0.0349(7) Uani 0.512(5) 1 d D . P E 2
H44B H 0.6563 1.0635 0.4368 0.042 Uiso 0.512(5) 1 calc R U P E 2
C45B C 0.6335(4) 0.9389(3) 0.3955(5) 0.0334(7) Uani 0.512(5) 1 d D . P E 2
C46B C 0.3375(6) 0.7832(4) 0.3311(3) 0.0447(13) Uani 0.512(5) 1 d D . P E 2
H46D H 0.2716 0.8010 0.3172 0.067 Uiso 0.512(5) 1 calc R U P E 2
H46E H 0.3146 0.7436 0.3611 0.067 Uiso 0.512(5) 1 calc R U P E 2
H46F H 0.3642 0.7534 0.2960 0.067 Uiso 0.512(5) 1 calc R U P E 2
C47B C 0.4530(9) 1.0933(6) 0.4344(6) 0.0557(18) Uani 0.512(5) 1 d D . P E 2
H47D H 0.5002 1.1431 0.4175 0.084 Uiso 0.512(5) 1 calc R U P E 2
H47E H 0.4659 1.1049 0.4793 0.084 Uiso 0.512(5) 1 calc R U P E 2
H47F H 0.3718 1.0842 0.4217 0.084 Uiso 0.512(5) 1 calc R U P E 2
C48B C 0.7579(6) 0.9430(8) 0.3989(8) 0.0363(14) Uani 0.512(5) 1 d D . P E 2
H48D H 0.7864 0.9501 0.3587 0.054 Uiso 0.512(5) 1 calc R U P E 2
H48E H 0.7666 0.8890 0.4107 0.054 Uiso 0.512(5) 1 calc R U P E 2
H48F H 0.8020 0.9924 0.4295 0.054 Uiso 0.512(5) 1 calc R U P E 2
C49 C 0.45349(14) 0.26103(10) 0.23019(7) 0.0337(4) Uani 1 1 d . . . . .
C50 C 0.29102(14) 0.29825(11) 0.24415(8) 0.0375(4) Uani 1 1 d . . . . .
C51 C 0.36290(15) 0.36225(11) 0.21995(8) 0.0411(4) Uani 1 1 d . . . . .
C52 C 0.30676(14) 0.16134(11) 0.28223(8) 0.0382(4) Uani 1 1 d . . . . .
H52A H 0.2712 0.1096 0.2516 0.057 Uiso 1 1 calc R U . . .
H52B H 0.2500 0.1711 0.3099 0.057 Uiso 1 1 calc R U . . .
H52C H 0.3715 0.1527 0.3060 0.057 Uiso 1 1 calc R U . . .
C53 C 0.17269(16) 0.28882(13) 0.26227(9) 0.0510(5) Uani 1 1 d . . . . .
H53A H 0.1481 0.3382 0.2524 0.076 Uiso 1 1 calc R U . . .
H53B H 0.1723 0.2875 0.3065 0.076 Uiso 1 1 calc R U . . .
H53C H 0.1199 0.2346 0.2399 0.076 Uiso 1 1 calc R U . . .
C54 C 0.34940(19) 0.44521(12) 0.20428(11) 0.0598(6) Uani 1 1 d . . . . .
H54A H 0.3586 0.4472 0.1607 0.090 Uiso 1 1 calc R U . . .
H54B H 0.4078 0.4944 0.2291 0.090 Uiso 1 1 calc R U . . .
H54C H 0.2729 0.4488 0.2128 0.090 Uiso 1 1 calc R U . . .
C55 C 0.56249(18) 0.38858(12) 0.18503(11) 0.0589(6) Uani 1 1 d . . . . .
H55A H 0.5940 0.3486 0.1594 0.088 Uiso 0.72(2) 1 calc R U P F 1
H55B H 0.6210 0.4234 0.2179 0.088 Uiso 0.72(2) 1 calc R U P F 1
H55C H 0.5395 0.4272 0.1599 0.088 Uiso 0.72(2) 1 calc R U P F 1
H55D H 0.5760 0.4509 0.1990 0.088 Uiso 0.28(2) 1 calc R U P F 2
H55E H 0.5484 0.3765 0.1402 0.088 Uiso 0.28(2) 1 calc R U P F 2
H55F H 0.6300 0.3719 0.1979 0.088 Uiso 0.28(2) 1 calc R U P F 2
C56 C 0.47018(12) 0.10024(10) 0.19616(7) 0.0290(3) Uani 1 1 d . . . . .
C57 C 0.34464(12) -0.01433(9) 0.13568(7) 0.0273(3) Uani 1 1 d . . . . .
C58 C 0.40629(12) -0.04583(9) 0.17421(7) 0.0287(3) Uani 1 1 d . . . . .
C59 C 0.35278(14) 0.13495(10) 0.11257(7) 0.0343(4) Uani 1 1 d . . . . .
H59A H 0.4202 0.1844 0.1104 0.052 Uiso 1 1 calc R U . . .
H59B H 0.2934 0.1560 0.1318 0.052 Uiso 1 1 calc R U . . .
H59C H 0.3229 0.1043 0.0711 0.052 Uiso 1 1 calc R U . . .
C60 C 0.25028(13) -0.06138(10) 0.08678(7) 0.0344(4) Uani 1 1 d . . . . .
H60A H 0.2735 -0.0461 0.0470 0.052 Uiso 1 1 calc R U . . .
H60B H 0.1811 -0.0447 0.0955 0.052 Uiso 1 1 calc R U . . .
H60C H 0.2343 -0.1243 0.0857 0.052 Uiso 1 1 calc R U . . .
C61 C 0.40631(15) -0.13592(11) 0.17969(9) 0.0433(4) Uani 1 1 d . . . . .
H61A H 0.3586 -0.1763 0.1448 0.065 Uiso 1 1 calc R U . . .
H61B H 0.3753 -0.1515 0.2180 0.065 Uiso 1 1 calc R U . . .
H61C H 0.4850 -0.1394 0.1798 0.065 Uiso 1 1 calc R U . . .
C62 C 0.56373(14) 0.01833(11) 0.26011(8) 0.0397(4) Uani 1 1 d . . . . .
H62A H 0.6230 -0.0037 0.2416 0.060 Uiso 1 1 calc R U . . .
H62B H 0.5231 -0.0219 0.2865 0.060 Uiso 1 1 calc R U . . .
H62C H 0.5997 0.0757 0.2846 0.060 Uiso 1 1 calc R U . . .
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
N1 P1 N2 106.31(7) . .
C49 P2 C56 96.96(7) . .
C1 N1 P1 123.46(10) . .
C25B N2 P1 122.7(4) . .
C25A N2 P1 119.8(4) . .
C49 N3 C50 110.18(13) . .
C49 N3 C52 123.97(13) . .
C50 N3 C52 125.61(13) . .
C49 N4 C51 110.56(13) . .
C49 N4 C55 124.07(14) . .
C51 N4 C55 125.33(14) . .
C56 N5 C57 110.20(12) . .
C56 N5 C59 124.66(12) . .
C57 N5 C59 124.67(13) . .
C56 N6 C58 110.36(12) . .
C56 N6 C62 126.06(13) . .
C58 N6 C62 123.58(13) . .
N1 C1 C2 124.25(12) . .
N1 C1 C6 117.87(13) . .
C2 C1 C6 117.73(13) . .
C3 C2 C1 119.73(13) . .
C3 C2 C7 117.12(13) . .
C1 C2 C7 123.14(12) . .
C4 C3 C2 121.87(14) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C5 C4 C3 118.82(14) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 C6 121.17(13) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 120.67(13) . .
C5 C6 C16 121.05(12) . .
C1 C6 C16 118.28(12) . .
C8 C7 C12 119.62(13) . .
C8 C7 C2 120.40(13) . .
C12 C7 C2 119.81(13) . .
C9 C8 C7 119.48(15) . .
C9 C8 C13 118.95(15) . .
C7 C8 C13 121.57(14) . .
C10 C9 C8 121.86(16) . .
C10 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
C9 C10 C11 118.04(15) . .
C9 C10 C14 120.68(19) . .
C11 C10 C14 121.26(19) . .
C10 C11 C12 122.04(17) . .
C10 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
C11 C12 C7 118.92(15) . .
C11 C12 C15 120.21(15) . .
C7 C12 C15 120.87(14) . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C8 C13 H13D 109.5 . .
C8 C13 H13E 109.5 . .
H13D C13 H13E 109.5 . .
C8 C13 H13F 109.5 . .
H13D C13 H13F 109.5 . .
H13E C13 H13F 109.5 . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C10 C14 H14D 109.5 . .
C10 C14 H14E 109.5 . .
H14D C14 H14E 109.5 . .
C10 C14 H14F 109.5 . .
H14D C14 H14F 109.5 . .
H14E C14 H14F 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 119.89(14) . .
C21 C16 C6 120.56(13) . .
C17 C16 C6 119.53(13) . .
C18 C17 C16 118.97(14) . .
C18 C17 C22 120.86(13) . .
C16 C17 C22 120.14(13) . .
C19 C18 C17 122.11(14) . .
C19 C18 H18 118.9 . .
C17 C18 H18 118.9 . .
C18 C19 C20 118.00(14) . .
C18 C19 C23 121.20(15) . .
C20 C19 C23 120.80(15) . .
C19 C20 C21 121.93(15) . .
C19 C20 H20 119.0 . .
C21 C20 H20 119.0 . .
C20 C21 C16 119.09(14) . .
C20 C21 C24 120.48(14) . .
C16 C21 C24 120.40(14) . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C23 H23A 109.5 . .
C19 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C19 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C19 C23 H23D 109.5 . .
C19 C23 H23E 109.5 . .
H23D C23 H23E 109.5 . .
C19 C23 H23F 109.5 . .
H23D C23 H23F 109.5 . .
H23E C23 H23F 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C24 H24D 109.5 . .
C21 C24 H24E 109.5 . .
H24D C24 H24E 109.5 . .
C21 C24 H24F 109.5 . .
H24D C24 H24F 109.5 . .
H24E C24 H24F 109.5 . .
C26A C25A C30A 120.0 . .
C26A C25A N2 122.4(3) . .
C30A C25A N2 117.5(3) . .
C27A C26A C25A 120.0 . .
C27A C26A C31A 115.8(5) . .
C25A C26A C31A 123.6(5) . .
C26A C27A C28A 120.0 . .
C26A C27A H27A 120.0 . .
C28A C27A H27A 120.0 . .
C27A C28A C29A 120.0 . .
C27A C28A H28A 120.0 . .
C29A C28A H28A 120.0 . .
C30A C29A C28A 120.0 . .
C30A C29A H29A 120.0 . .
C28A C29A H29A 120.0 . .
C29A C30A C25A 120.0 . .
C29A C30A C40A 118.8(5) . .
C25A C30A C40A 120.9(5) . .
C32A C31A C36A 119.0(4) . .
C32A C31A C26A 121.9(6) . .
C36A C31A C26A 118.6(5) . .
C33A C32A C31A 119.1(4) . .
C33A C32A C37A 118.3(6) . .
C31A C32A C37A 122.6(6) . .
C34A C33A C32A 122.5(4) . .
C34A C33A H33A 118.8 . .
C32A C33A H33A 118.8 . .
C35A C34A C33A 117.6(4) . .
C35A C34A C38A 117.7(5) . .
C33A C34A C38A 124.6(5) . .
C34A C35A C36A 122.1(4) . .
C34A C35A H35A 119.0 . .
C36A C35A H35A 119.0 . .
C35A C36A C31A 119.7(4) . .
C35A C36A C39A 120.1(6) . .
C31A C36A C39A 119.9(6) . .
C32A C37A H37A 109.5 . .
C32A C37A H37B 109.5 . .
H37A C37A H37B 109.5 . .
C32A C37A H37C 109.5 . .
H37A C37A H37C 109.5 . .
H37B C37A H37C 109.5 . .
C34A C38A H38A 109.5 . .
C34A C38A H38B 109.5 . .
H38A C38A H38B 109.5 . .
C34A C38A H38C 109.5 . .
H38A C38A H38C 109.5 . .
H38B C38A H38C 109.5 . .
C36A C39A H39A 109.5 . .
C36A C39A H39B 109.5 . .
H39A C39A H39B 109.5 . .
C36A C39A H39C 109.5 . .
H39A C39A H39C 109.5 . .
H39B C39A H39C 109.5 . .
C45A C40A C41A 118.8(4) . .
C45A C40A C30A 119.1(4) . .
C41A C40A C30A 121.5(5) . .
C42A C41A C40A 119.9(4) . .
C42A C41A C46A 120.5(5) . .
C40A C41A C46A 119.5(5) . .
C41A C42A C43A 121.0(4) . .
C41A C42A H42A 119.5 . .
C43A C42A H42A 119.5 . .
C44A C43A C42A 118.3(4) . .
C44A C43A C47A 122.5(5) . .
C42A C43A C47A 119.1(5) . .
C45A C44A C43A 121.7(4) . .
C45A C44A H44A 119.2 . .
C43A C44A H44A 119.2 . .
C44A C45A C40A 120.1(4) . .
C44A C45A C48A 118.7(6) . .
C40A C45A C48A 121.1(6) . .
C41A C46A H46A 109.5 . .
C41A C46A H46B 109.5 . .
H46A C46A H46B 109.5 . .
C41A C46A H46C 109.5 . .
H46A C46A H46C 109.5 . .
H46B C46A H46C 109.5 . .
C43A C47A H47A 109.5 . .
C43A C47A H47B 109.5 . .
H47A C47A H47B 109.5 . .
C43A C47A H47C 109.5 . .
H47A C47A H47C 109.5 . .
H47B C47A H47C 109.5 . .
C45A C48A H48A 109.5 . .
C45A C48A H48B 109.5 . .
H48A C48A H48B 109.5 . .
C45A C48A H48C 109.5 . .
H48A C48A H48C 109.5 . .
H48B C48A H48C 109.5 . .
N2 C25B C26B 124.6(3) . .
N2 C25B C30B 115.4(3) . .
C26B C25B C30B 120.0 . .
C25B C26B C27B 120.0 . .
C25B C26B C31B 125.3(5) . .
C27B C26B C31B 114.5(5) . .
C28B C27B C26B 120.0 . .
C28B C27B H27B 120.0 . .
C26B C27B H27B 120.0 . .
C27B C28B C29B 120.0 . .
C27B C28B H28B 120.0 . .
C29B C28B H28B 120.0 . .
C28B C29B C30B 120.0 . .
C28B C29B H29B 120.0 . .
C30B C29B H29B 120.0 . .
C29B C30B C25B 120.0 . .
C29B C30B C40B 114.7(4) . .
C25B C30B C40B 125.0(4) . .
C36B C31B C32B 118.7(4) . .
C36B C31B C26B 122.3(5) . .
C32B C31B C26B 119.0(5) . .
C33B C32B C31B 119.2(4) . .
C33B C32B C37B 120.8(6) . .
C31B C32B C37B 120.0(5) . .
C34B C33B C32B 122.4(4) . .
C34B C33B H33B 118.8 . .
C32B C33B H33B 118.8 . .
C35B C34B C33B 117.1(4) . .
C35B C34B C38B 123.6(5) . .
C33B C34B C38B 119.2(5) . .
C34B C35B C36B 122.9(4) . .
C34B C35B H35B 118.5 . .
C36B C35B H35B 118.5 . .
C35B C36B C31B 119.4(4) . .
C35B C36B C39B 118.5(6) . .
C31B C36B C39B 122.0(6) . .
C32B C37B H37D 109.5 . .
C32B C37B H37E 109.5 . .
H37D C37B H37E 109.5 . .
C32B C37B H37F 109.5 . .
H37D C37B H37F 109.5 . .
H37E C37B H37F 109.5 . .
C34B C38B H38D 109.5 . .
C34B C38B H38E 109.5 . .
H38D C38B H38E 109.5 . .
C34B C38B H38F 109.5 . .
H38D C38B H38F 109.5 . .
H38E C38B H38F 109.5 . .
C36B C39B H39D 109.5 . .
C36B C39B H39E 109.5 . .
H39D C39B H39E 109.5 . .
C36B C39B H39F 109.5 . .
H39D C39B H39F 109.5 . .
H39E C39B H39F 109.5 . .
C45B C40B C41B 119.5(4) . .
C45B C40B C30B 122.4(4) . .
C41B C40B C30B 118.1(4) . .
C42B C41B C40B 118.8(4) . .
C42B C41B C46B 118.6(5) . .
C40B C41B C46B 122.5(4) . .
C43B C42B C41B 123.5(4) . .
C43B C42B H42B 118.2 . .
C41B C42B H42B 118.2 . .
C42B C43B C44B 116.8(4) . .
C42B C43B C47B 122.3(4) . .
C44B C43B C47B 121.0(4) . .
C43B C44B C45B 122.8(4) . .
C43B C44B H44B 118.6 . .
C45B C44B H44B 118.6 . .
C40B C45B C44B 118.3(4) . .
C40B C45B C48B 120.7(6) . .
C44B C45B C48B 121.0(6) . .
C41B C46B H46D 109.5 . .
C41B C46B H46E 109.5 . .
H46D C46B H46E 109.5 . .
C41B C46B H46F 109.5 . .
H46D C46B H46F 109.5 . .
H46E C46B H46F 109.5 . .
C43B C47B H47D 109.5 . .
C43B C47B H47E 109.5 . .
H47D C47B H47E 109.5 . .
C43B C47B H47F 109.5 . .
H47D C47B H47F 109.5 . .
H47E C47B H47F 109.5 . .
C45B C48B H48D 109.5 . .
C45B C48B H48E 109.5 . .
H48D C48B H48E 109.5 . .
C45B C48B H48F 109.5 . .
H48D C48B H48F 109.5 . .
H48E C48B H48F 109.5 . .
N4 C49 N3 105.24(13) . .
N4 C49 P2 125.40(11) . .
N3 C49 P2 129.33(12) . .
C51 C50 N3 107.10(14) . .
C51 C50 C53 130.31(16) . .
N3 C50 C53 122.59(15) . .
C50 C51 N4 106.90(14) . .
C50 C51 C54 130.75(17) . .
N4 C51 C54 122.34(15) . .
N3 C52 H52A 109.5 . .
N3 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N3 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C50 C53 H53A 109.5 . .
C50 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C50 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N4 C55 H55A 109.5 . .
N4 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
N4 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
N4 C55 H55D 109.5 . .
N4 C55 H55E 109.5 . .
H55D C55 H55E 109.5 . .
N4 C55 H55F 109.5 . .
H55D C55 H55F 109.5 . .
H55E C55 H55F 109.5 . .
N6 C56 N5 105.55(12) . .
N6 C56 P2 124.26(11) . .
N5 C56 P2 129.86(11) . .
C58 C57 N5 106.96(13) . .
C58 C57 C60 129.98(14) . .
N5 C57 C60 123.05(13) . .
C57 C58 N6 106.91(13) . .
C57 C58 C61 131.91(14) . .
N6 C58 C61 121.15(14) . .
N5 C59 H59A 109.5 . .
N5 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N5 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C58 C61 H61A 109.5 . .
C58 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C58 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N6 C62 H62A 109.5 . .
N6 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N6 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 N1 1.5864(12) .
P1 N2 1.5929(13) .
P2 C49 1.7897(17) .
P2 C56 1.8006(16) .
N1 C1 1.3856(18) .
N2 C25B 1.366(4) .
N2 C25A 1.490(4) .
N3 C49 1.3645(19) .
N3 C50 1.392(2) .
N3 C52 1.4571(19) .
N4 C49 1.354(2) .
N4 C51 1.393(2) .
N4 C55 1.458(2) .
N5 C56 1.3629(19) .
N5 C57 1.3846(19) .
N5 C59 1.4600(19) .
N6 C56 1.3494(19) .
N6 C58 1.3907(19) .
N6 C62 1.462(2) .
C1 C2 1.413(2) .
C1 C6 1.4201(19) .
C2 C3 1.396(2) .
C2 C7 1.499(2) .
C3 C4 1.382(2) .
C3 H3 0.9500 .
C4 C5 1.382(2) .
C4 H4 0.9500 .
C5 C6 1.387(2) .
C5 H5 0.9500 .
C6 C16 1.493(2) .
C7 C8 1.396(2) .
C7 C12 1.408(2) .
C8 C9 1.393(2) .
C8 C13 1.502(2) .
C9 C10 1.384(3) .
C9 H9 0.9500 .
C10 C11 1.387(3) .
C10 C14 1.509(2) .
C11 C12 1.393(2) .
C11 H11 0.9500 .
C12 C15 1.506(2) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C13 H13D 0.9800 .
C13 H13E 0.9800 .
C13 H13F 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C14 H14D 0.9800 .
C14 H14E 0.9800 .
C14 H14F 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.401(2) .
C16 C17 1.402(2) .
C17 C18 1.390(2) .
C17 C22 1.501(2) .
C18 C19 1.386(2) .
C18 H18 0.9500 .
C19 C20 1.387(2) .
C19 C23 1.508(2) .
C20 C21 1.392(2) .
C20 H20 0.9500 .
C21 C24 1.508(2) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C23 H23D 0.9800 .
C23 H23E 0.9800 .
C23 H23F 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C24 H24D 0.9800 .
C24 H24E 0.9800 .
C24 H24F 0.9800 .
C25A C26A 1.3900 .
C25A C30A 1.3900 .
C26A C27A 1.3900 .
C26A C31A 1.519(4) .
C27A C28A 1.3900 .
C27A H27A 0.9500 .
C28A C29A 1.3900 .
C28A H28A 0.9500 .
C29A C30A 1.3900 .
C29A H29A 0.9500 .
C30A C40A 1.499(4) .
C31A C32A 1.408(5) .
C31A C36A 1.409(5) .
C32A C33A 1.393(5) .
C32A C37A 1.493(5) .
C33A C34A 1.387(4) .
C33A H33A 0.9500 .
C34A C35A 1.385(5) .
C34A C38A 1.509(5) .
C35A C36A 1.390(5) .
C35A H35A 0.9500 .
C36A C39A 1.504(5) .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
C38A H38A 0.9800 .
C38A H38B 0.9800 .
C38A H38C 0.9800 .
C39A H39A 0.9800 .
C39A H39B 0.9800 .
C39A H39C 0.9800 .
C40A C45A 1.399(5) .
C40A C41A 1.416(5) .
C41A C42A 1.391(5) .
C41A C46A 1.518(5) .
C42A C43A 1.401(5) .
C42A H42A 0.9500 .
C43A C44A 1.391(5) .
C43A C47A 1.507(5) .
C44A C45A 1.386(5) .
C44A H44A 0.9500 .
C45A C48A 1.500(5) .
C46A H46A 0.9800 .
C46A H46B 0.9800 .
C46A H46C 0.9800 .
C47A H47A 0.9800 .
C47A H47B 0.9800 .
C47A H47C 0.9800 .
C48A H48A 0.9800 .
C48A H48B 0.9800 .
C48A H48C 0.9800 .
C25B C26B 1.3900 .
C25B C30B 1.3900 .
C26B C27B 1.3900 .
C26B C31B 1.519(4) .
C27B C28B 1.3900 .
C27B H27B 0.9500 .
C28B C29B 1.3900 .
C28B H28B 0.9500 .
C29B C30B 1.3900 .
C29B H29B 0.9500 .
C30B C40B 1.493(4) .
C31B C36B 1.407(5) .
C31B C32B 1.412(5) .
C32B C33B 1.399(5) .
C32B C37B 1.497(5) .
C33B C34B 1.395(4) .
C33B H33B 0.9500 .
C34B C35B 1.375(4) .
C34B C38B 1.509(5) .
C35B C36B 1.395(5) .
C35B H35B 0.9500 .
C36B C39B 1.501(5) .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C38B H38D 0.9800 .
C38B H38E 0.9800 .
C38B H38F 0.9800 .
C39B H39D 0.9800 .
C39B H39E 0.9800 .
C39B H39F 0.9800 .
C40B C45B 1.401(5) .
C40B C41B 1.412(5) .
C41B C42B 1.389(5) .
C41B C46B 1.515(5) .
C42B C43B 1.367(4) .
C42B H42B 0.9500 .
C43B C44B 1.395(4) .
C43B C47B 1.505(5) .
C44B C45B 1.406(5) .
C44B H44B 0.9500 .
C45B C48B 1.500(5) .
C46B H46D 0.9800 .
C46B H46E 0.9800 .
C46B H46F 0.9800 .
C47B H47D 0.9800 .
C47B H47E 0.9800 .
C47B H47F 0.9800 .
C48B H48D 0.9800 .
C48B H48E 0.9800 .
C48B H48F 0.9800 .
C50 C51 1.346(2) .
C50 C53 1.492(2) .
C51 C54 1.487(2) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C55 H55D 0.9800 .
C55 H55E 0.9800 .
C55 H55F 0.9800 .
C57 C58 1.351(2) .
C57 C60 1.490(2) .
C58 C61 1.484(2) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
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
N2 P1 N1 C1 178.95(11) . . . .
N1 P1 N2 C25B 177.5(3) . . . .
N1 P1 N2 C25A 180.0(3) . . . .
P1 N1 C1 C2 -63.71(18) . . . .
P1 N1 C1 C6 120.79(13) . . . .
N1 C1 C2 C3 -176.05(13) . . . .
C6 C1 C2 C3 -0.5(2) . . . .
N1 C1 C2 C7 2.9(2) . . . .
C6 C1 C2 C7 178.39(13) . . . .
C1 C2 C3 C4 0.9(2) . . . .
C7 C2 C3 C4 -178.13(14) . . . .
C2 C3 C4 C5 -0.4(2) . . . .
C3 C4 C5 C6 -0.5(2) . . . .
C4 C5 C6 C1 0.8(2) . . . .
C4 C5 C6 C16 -179.26(14) . . . .
N1 C1 C6 C5 175.54(13) . . . .
C2 C1 C6 C5 -0.3(2) . . . .
N1 C1 C6 C16 -4.43(19) . . . .
C2 C1 C6 C16 179.78(13) . . . .
C3 C2 C7 C8 -77.46(18) . . . .
C1 C2 C7 C8 103.58(17) . . . .
C3 C2 C7 C12 97.73(17) . . . .
C1 C2 C7 C12 -81.23(18) . . . .
C12 C7 C8 C9 -2.0(2) . . . .
C2 C7 C8 C9 173.25(13) . . . .
C12 C7 C8 C13 177.43(14) . . . .
C2 C7 C8 C13 -7.4(2) . . . .
C7 C8 C9 C10 0.6(2) . . . .
C13 C8 C9 C10 -178.80(15) . . . .
C8 C9 C10 C11 0.7(2) . . . .
C8 C9 C10 C14 179.13(16) . . . .
C9 C10 C11 C12 -0.6(3) . . . .
C14 C10 C11 C12 -179.06(16) . . . .
C10 C11 C12 C7 -0.7(2) . . . .
C10 C11 C12 C15 179.54(15) . . . .
C8 C7 C12 C11 2.0(2) . . . .
C2 C7 C12 C11 -173.22(14) . . . .
C8 C7 C12 C15 -178.25(14) . . . .
C2 C7 C12 C15 6.5(2) . . . .
C5 C6 C16 C21 90.64(17) . . . .
C1 C6 C16 C21 -89.39(17) . . . .
C5 C6 C16 C17 -91.26(17) . . . .
C1 C6 C16 C17 88.70(17) . . . .
C21 C16 C17 C18 -0.9(2) . . . .
C6 C16 C17 C18 -179.00(12) . . . .
C21 C16 C17 C22 177.25(13) . . . .
C6 C16 C17 C22 -0.9(2) . . . .
C16 C17 C18 C19 1.0(2) . . . .
C22 C17 C18 C19 -177.17(13) . . . .
C17 C18 C19 C20 -0.3(2) . . . .
C17 C18 C19 C23 -179.51(14) . . . .
C18 C19 C20 C21 -0.4(2) . . . .
C23 C19 C20 C21 178.78(14) . . . .
C19 C20 C21 C16 0.5(2) . . . .
C19 C20 C21 C24 178.64(14) . . . .
C17 C16 C21 C20 0.2(2) . . . .
C6 C16 C21 C20 178.29(13) . . . .
C17 C16 C21 C24 -177.97(13) . . . .
C6 C16 C21 C24 0.1(2) . . . .
C25B N2 C25A C26A 94(6) . . . .
P1 N2 C25A C26A -50.9(4) . . . .
C25B N2 C25A C30A -89(6) . . . .
P1 N2 C25A C30A 126.1(3) . . . .
C30A C25A C26A C27A 0.0 . . . .
N2 C25A C26A C27A 176.9(7) . . . .
C30A C25A C26A C31A 170.3(7) . . . .
N2 C25A C26A C31A -12.7(6) . . . .
C25A C26A C27A C28A 0.0 . . . .
C31A C26A C27A C28A -171.1(6) . . . .
C26A C27A C28A C29A 0.0 . . . .
C27A C28A C29A C30A 0.0 . . . .
C28A C29A C30A C25A 0.0 . . . .
C28A C29A C30A C40A 174.5(5) . . . .
C26A C25A C30A C29A 0.0 . . . .
N2 C25A C30A C29A -177.1(6) . . . .
C26A C25A C30A C40A -174.4(5) . . . .
N2 C25A C30A C40A 8.5(5) . . . .
C27A C26A C31A C32A 108.8(11) . . . .
C25A C26A C31A C32A -61.9(15) . . . .
C27A C26A C31A C36A -62.7(14) . . . .
C25A C26A C31A C36A 126.6(10) . . . .
C36A C31A C32A C33A -0.6(18) . . . .
C26A C31A C32A C33A -172.1(9) . . . .
C36A C31A C32A C37A -179.2(14) . . . .
C26A C31A C32A C37A 9(2) . . . .
C31A C32A C33A C34A -2.0(13) . . . .
C37A C32A C33A C34A 176.6(12) . . . .
C32A C33A C34A C35A 3.1(9) . . . .
C32A C33A C34A C38A -179.3(13) . . . .
C33A C34A C35A C36A -1.6(9) . . . .
C38A C34A C35A C36A -179.4(12) . . . .
C34A C35A C36A C31A -0.9(12) . . . .
C34A C35A C36A C39A -174.5(14) . . . .
C32A C31A C36A C35A 2.0(18) . . . .
C26A C31A C36A C35A 173.8(9) . . . .
C32A C31A C36A C39A 175.7(16) . . . .
C26A C31A C36A C39A -13(2) . . . .
C29A C30A C40A C45A 100.9(10) . . . .
C25A C30A C40A C45A -84.6(10) . . . .
C29A C30A C40A C41A -70.3(10) . . . .
C25A C30A C40A C41A 104.2(9) . . . .
C45A C40A C41A C42A 1.5(13) . . . .
C30A C40A C41A C42A 172.7(6) . . . .
C45A C40A C41A C46A 179.9(8) . . . .
C30A C40A C41A C46A -8.9(12) . . . .
C40A C41A C42A C43A 2.0(6) . . . .
C46A C41A C42A C43A -176.3(5) . . . .
C41A C42A C43A C44A -3.3(8) . . . .
C41A C42A C43A C47A 178.6(8) . . . .
C42A C43A C44A C45A 1.0(11) . . . .
C47A C43A C44A C45A 179.0(10) . . . .
C43A C44A C45A C40A 2.5(13) . . . .
C43A C44A C45A C48A -174.8(11) . . . .
C41A C40A C45A C44A -3.7(16) . . . .
C30A C40A C45A C44A -175.1(8) . . . .
C41A C40A C45A C48A 173.5(11) . . . .
C30A C40A C45A C48A 2.0(17) . . . .
C25A N2 C25B C26B -86(6) . . . .
P1 N2 C25B C26B -49.1(5) . . . .
C25A N2 C25B C30B 95(6) . . . .
P1 N2 C25B C30B 131.2(2) . . . .
N2 C25B C26B C27B -179.7(7) . . . .
C30B C25B C26B C27B 0.0 . . . .
N2 C25B C26B C31B -5.2(6) . . . .
C30B C25B C26B C31B 174.5(7) . . . .
C25B C26B C27B C28B 0.0 . . . .
C31B C26B C27B C28B -175.1(6) . . . .
C26B C27B C28B C29B 0.0 . . . .
C27B C28B C29B C30B 0.0 . . . .
C28B C29B C30B C25B 0.0 . . . .
C28B C29B C30B C40B 173.9(4) . . . .
N2 C25B C30B C29B 179.7(6) . . . .
C26B C25B C30B C29B 0.0 . . . .
N2 C25B C30B C40B 6.4(5) . . . .
C26B C25B C30B C40B -173.3(5) . . . .
C25B C26B C31B C36B 114.3(10) . . . .
C27B C26B C31B C36B -70.9(14) . . . .
C25B C26B C31B C32B -67.9(13) . . . .
C27B C26B C31B C32B 106.9(11) . . . .
C36B C31B C32B C33B 4.3(17) . . . .
C26B C31B C32B C33B -173.5(8) . . . .
C36B C31B C32B C37B -175.6(13) . . . .
C26B C31B C32B C37B 6.6(19) . . . .
C31B C32B C33B C34B 0.0(12) . . . .
C37B C32B C33B C34B 179.9(11) . . . .
C32B C33B C34B C35B -3.6(9) . . . .
C32B C33B C34B C38B 179.2(11) . . . .
C33B C34B C35B C36B 2.9(9) . . . .
C38B C34B C35B C36B 180.0(12) . . . .
C34B C35B C36B C31B 1.4(12) . . . .
C34B C35B C36B C39B 179.5(13) . . . .
C32B C31B C36B C35B -5.1(17) . . . .
C26B C31B C36B C35B 172.7(9) . . . .
C32B C31B C36B C39B 176.9(15) . . . .
C26B C31B C36B C39B -5(2) . . . .
C29B C30B C40B C45B 105.8(10) . . . .
C25B C30B C40B C45B -80.6(11) . . . .
C29B C30B C40B C41B -75.4(9) . . . .
C25B C30B C40B C41B 98.2(8) . . . .
C45B C40B C41B C42B -2.9(13) . . . .
C30B C40B C41B C42B 178.3(5) . . . .
C45B C40B C41B C46B 178.2(8) . . . .
C30B C40B C41B C46B -0.7(11) . . . .
C40B C41B C42B C43B -2.2(6) . . . .
C46B C41B C42B C43B 176.9(5) . . . .
C41B C42B C43B C44B 4.3(8) . . . .
C41B C42B C43B C47B -177.5(8) . . . .
C42B C43B C44B C45B -1.5(10) . . . .
C47B C43B C44B C45B -179.7(10) . . . .
C41B C40B C45B C44B 5.4(15) . . . .
C30B C40B C45B C44B -175.8(8) . . . .
C41B C40B C45B C48B -173.2(11) . . . .
C30B C40B C45B C48B 5.6(17) . . . .
C43B C44B C45B C40B -3.3(12) . . . .
C43B C44B C45B C48B 175.3(11) . . . .
C51 N4 C49 N3 -1.39(18) . . . .
C55 N4 C49 N3 -179.22(16) . . . .
C51 N4 C49 P2 -179.51(12) . . . .
C55 N4 C49 P2 2.7(2) . . . .
C50 N3 C49 N4 1.88(18) . . . .
C52 N3 C49 N4 -172.76(14) . . . .
C50 N3 C49 P2 179.89(13) . . . .
C52 N3 C49 P2 5.3(2) . . . .
C56 P2 C49 N4 -134.78(14) . . . .
C56 P2 C49 N3 47.57(16) . . . .
C49 N3 C50 C51 -1.68(19) . . . .
C52 N3 C50 C51 172.85(15) . . . .
C49 N3 C50 C53 179.02(16) . . . .
C52 N3 C50 C53 -6.4(3) . . . .
N3 C50 C51 N4 0.77(19) . . . .
C53 C50 C51 N4 179.99(18) . . . .
N3 C50 C51 C54 -178.00(19) . . . .
C53 C50 C51 C54 1.2(3) . . . .
C49 N4 C51 C50 0.4(2) . . . .
C55 N4 C51 C50 178.19(17) . . . .
C49 N4 C51 C54 179.29(17) . . . .
C55 N4 C51 C54 -2.9(3) . . . .
C58 N6 C56 N5 0.56(15) . . . .
C62 N6 C56 N5 179.75(13) . . . .
C58 N6 C56 P2 -173.43(10) . . . .
C62 N6 C56 P2 5.8(2) . . . .
C57 N5 C56 N6 0.32(15) . . . .
C59 N5 C56 N6 -172.13(12) . . . .
C57 N5 C56 P2 173.84(11) . . . .
C59 N5 C56 P2 1.4(2) . . . .
C49 P2 C56 N6 -143.41(13) . . . .
C49 P2 C56 N5 44.14(14) . . . .
C56 N5 C57 C58 -1.08(16) . . . .
C59 N5 C57 C58 171.35(13) . . . .
C56 N5 C57 C60 179.15(13) . . . .
C59 N5 C57 C60 -8.4(2) . . . .
N5 C57 C58 N6 1.38(16) . . . .
C60 C57 C58 N6 -178.88(14) . . . .
N5 C57 C58 C61 -176.40(16) . . . .
C60 C57 C58 C61 3.3(3) . . . .
C56 N6 C58 C57 -1.24(16) . . . .
C62 N6 C58 C57 179.54(14) . . . .
C56 N6 C58 C61 176.83(14) . . . .
C62 N6 C58 C61 -2.4(2) . . . .
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
_platon_squeeze_void_content
1 0.027 0.500 0.550 1644 431 ' '
