#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:00:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179273 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319340.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_4319340
loop_
_publ_author_name
'Elmar Kessenich'
'Kurt Polborn'
'Axel Schulz'
_publ_section_title
;
 Reaction of 2,4,6-Triazido-1,3,5-triazine with Triphenylphosphane.
 Syntheses and Characterization of the Novel
 2-Triphenylphosphanimino-4-azidotetrazolo[5,1-a]-[1,3,5]triazine and
 2,4,6-Tris(triphenylphosphanimino)-1,3,5-triazine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1102
_journal_page_last               1109
_journal_paper_doi               10.1021/ic000526k
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '2 C20 H15 N10 P     C2 H4 Cl2'
_chemical_formula_sum            'C44 H34 Cl2 N20 P2'
_chemical_formula_weight         975.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 101.77(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            8
_cell_length_a                   42.059(6)
_cell_length_b                   13.916(4)
_cell_length_c                   15.995(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      9
_cell_volume                     9165(4)
_computing_cell_refinement       CAD4(Nonius,_1977)
_computing_data_collection       CAD4(Nonius,_1977)
_computing_data_reduction        process_MOLEN(Fair,_1990)
_computing_molecular_graphics    ZORTEP(Zsolnai,_1994)
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Nonius_CAD4_MACH3
_diffrn_measurement_method       ο-scan
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7275
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        -8.9
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.9989
_exptl_absorpt_correction_T_min  0.8882
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       plate
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .47
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_obs          0.0758
_refine_ls_shift/esd_max         -0.048
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0647P)²+42.0088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1946
_refine_ls_wR_factor_obs         0.1632
_reflns_number_observed          4342
_reflns_number_total             7168
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000526k_2.cif
_cod_data_source_block           kesse3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+42.0088P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+42.0088P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        9165.0(37)
_cod_database_code               4319340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
P1 P 0.33132(3) 0.12479(9) 0.98190(7) 0.0372(3) Uani 1 d . .
N1 N 0.36624(9) 0.1153(3) 0.9560(2) 0.0453(10) Uani 1 d . .
N2 N 0.34908(11) 0.1050(3) 0.8058(3) 0.0495(11) Uani 1 d . .
N3 N 0.3898(2) 0.0960(4) 0.7195(4) 0.080(2) Uani 1 d . .
N4 N 0.4436(2) 0.0987(5) 0.8041(5) 0.100(2) Uani 1 d . .
N5 N 0.45460(14) 0.1067(5) 0.8899(6) 0.099(2) Uani 1 d . .
N6 N 0.43082(13) 0.1103(4) 0.9317(4) 0.078(2) Uani 1 d . .
N7 N 0.40341(11) 0.1064(3) 0.8694(3) 0.0537(12) Uani 1 d . .
N8 N 0.3377(2) 0.0988(5) 0.6562(4) 0.090(2) Uani 1 d . .
N9 N 0.3094(2) 0.1049(5) 0.6634(4) 0.096(2) Uani 1 d . .
N10 N 0.28298(3) 0.11034(10) 0.65836(8) 0.134(3) Uani 1 d . .
C1 C 0.30831(3) 0.22850(10) 0.93756(8) 0.0379(11) Uani 1 d R .
C2 C 0.28664(3) 0.22215(10) 0.85952(8) 0.0528(14) Uani 1 d R .
H2 H 0.28263(3) 0.16305(10) 0.83227(8) 0.063 Uiso 1 calc R .
C3 C 0.27096(3) 0.30414(10) 0.82223(8) 0.060(2) Uani 1 d R .
H3 H 0.25647(3) 0.29990(10) 0.77002(8) 0.071 Uiso 1 calc R .
C4 C 0.27694(3) 0.39247(10) 0.86298(8) 0.065(2) Uani 1 d R .
H4 H 0.26644(3) 0.44732(10) 0.83803(8) 0.078 Uiso 1 calc R .
C5 C 0.29860(3) 0.39882(10) 0.94101(8) 0.064(2) Uani 1 d R .
H5 H 0.30260(3) 0.45792(10) 0.96827(8) 0.077 Uiso 1 calc R .
C6 C 0.31428(3) 0.31683(10) 0.97831(8) 0.0498(13) Uani 1 d R .
H6 H 0.32876(3) 0.32107(10) 1.03054(8) 0.060 Uiso 1 calc R .
C7 C 0.30717(3) 0.01687(10) 0.95817(8) 0.0395(12) Uani 1 d R .
C8 C 0.27354(3) 0.01829(10) 0.94758(8) 0.0514(14) Uani 1 d R .
H8 H 0.26274(3) 0.07630(10) 0.94959(8) 0.062 Uiso 1 calc R .
C9 C 0.25605(3) -0.06700(10) 0.93399(8) 0.071(2) Uani 1 d R .
H9 H 0.23355(3) -0.06605(10) 0.92690(8) 0.085 Uiso 1 calc R .
C10 C 0.27218(3) -0.15371(10) 0.93100(8) 0.071(2) Uani 1 d R .
H10 H 0.26047(3) -0.21078(10) 0.92192(8) 0.085 Uiso 1 calc R .
C11 C 0.30581(3) -0.15513(10) 0.94159(8) 0.059(2) Uani 1 d R .
H11 H 0.31660(3) -0.21315(10) 0.93959(8) 0.071 Uiso 1 calc R .
C12 C 0.32331(3) -0.06984(10) 0.95518(8) 0.0482(13) Uani 1 d R .
H12 H 0.34581(3) -0.07080(10) 0.96227(8) 0.058 Uiso 1 calc R .
C13 C 0.34106(3) 0.13815(10) 1.09526(8) 0.0416(12) Uani 1 d R .
C14 C 0.37328(3) 0.14076(10) 1.13835(8) 0.0499(13) Uani 1 d R .
H14 H 0.38989(3) 0.13718(10) 1.10799(8) 0.060 Uiso 1 calc R .
C15 C 0.38068(3) 0.14872(10) 1.22682(8) 0.059(2) Uani 1 d R .
H15 H 0.40224(3) 0.15046(10) 1.25565(8) 0.071 Uiso 1 calc R .
C16 C 0.35585(3) 0.15407(10) 1.27221(8) 0.061(2) Uani 1 d R .
H16 H 0.36080(3) 0.15939(10) 1.33141(8) 0.073 Uiso 1 calc R .
C17 C 0.32363(3) 0.15146(10) 1.22912(8) 0.062(2) Uani 1 d R .
H17 H 0.30702(3) 0.15504(10) 1.25949(8) 0.074 Uiso 1 calc R .
C18 C 0.31623(3) 0.14350(10) 1.14065(8) 0.0526(14) Uani 1 d R .
H18 H 0.29467(3) 0.14175(10) 1.11183(8) 0.063 Uiso 1 calc R .
C19 C 0.37121(12) 0.1091(3) 0.8780(3) 0.0444(12) Uani 1 d . .
C20 C 0.3601(2) 0.1006(4) 0.7319(4) 0.063(2) Uani 1 d . .
C21 C 0.4119(2) 0.1001(4) 0.7921(5) 0.071(2) Uani 1 d . .
P1A P 0.10951(3) 0.12701(9) 0.48843(7) 0.0365(3) Uani 1 d . .
N1A N 0.14236(9) 0.1252(3) 0.5623(2) 0.0420(10) Uani 1 d . .
N2A N 0.11488(10) 0.1101(3) 0.6772(2) 0.0435(10) Uani 1 d . .
N3A N 0.14611(12) 0.0991(3) 0.8210(3) 0.0586(12) Uani 1 d . .
N4A N 0.20336(13) 0.1023(4) 0.8250(3) 0.0677(14) Uani 1 d . .
N5A N 0.22020(12) 0.1116(4) 0.7611(3) 0.072(2) Uani 1 d . .
N6A N 0.20119(11) 0.1189(3) 0.6849(3) 0.0573(12) Uani 1 d . .
N7A N 0.17075(9) 0.1131(3) 0.7009(2) 0.0429(10) Uani 1 d . .
N8A N 0.09130(13) 0.0999(4) 0.7983(3) 0.0685(14) Uani 1 d . .
N9A N 0.06529(14) 0.1011(5) 0.7466(3) 0.080(2) Uani 1 d . .
N10A N 0.04016(3) 0.10198(10) 0.70998(8) 0.130(3) Uani 1 d . .
C1A C 0.12358(3) 0.13797(10) 0.39048(8) 0.0391(11) Uani 1 d R .
C2A C 0.15657(3) 0.14221(10) 0.39013(8) 0.0497(13) Uani 1 d R .
H2A H 0.17171(3) 0.14100(10) 0.44139(8) 0.060 Uiso 1 calc R .
C3A C 0.16694(3) 0.14826(10) 0.31316(8) 0.061(2) Uani 1 d R .
H3A H 0.18901(3) 0.15110(10) 0.31292(8) 0.073 Uiso 1 calc R .
C4A C 0.14432(3) 0.15007(10) 0.23654(8) 0.061(2) Uani 1 d R .
H4A H 0.15126(3) 0.15412(10) 0.18504(8) 0.073 Uiso 1 calc R .
C5A C 0.11133(3) 0.14583(10) 0.23689(8) 0.058(2) Uani 1 d R .
H5A H 0.09620(3) 0.14704(10) 0.18562(8) 0.070 Uiso 1 calc R .
C6A C 0.10096(3) 0.13978(10) 0.31385(8) 0.0512(14) Uani 1 d R .
H6A H 0.07889(3) 0.13694(10) 0.31408(8) 0.061 Uiso 1 calc R .
C7A C 0.08693(3) 0.01751(10) 0.48312(8) 0.0377(11) Uani 1 d R .
C8A C 0.05379(3) 0.01189(10) 0.44943(8) 0.059(2) Uani 1 d R .
H8A H 0.04209(3) 0.06734(10) 0.43108(8) 0.071 Uiso 1 calc R .
C9A C 0.03815(3) -0.07659(10) 0.44317(8) 0.076(2) Uani 1 d R .
H9A H 0.01598(3) -0.08035(10) 0.42062(8) 0.091 Uiso 1 calc R .
C10A C 0.05564(3) -0.15946(10) 0.47061(8) 0.071(2) Uani 1 d R .
H10A H 0.04518(3) -0.21866(10) 0.46643(8) 0.086 Uiso 1 calc R .
C11A C 0.08878(3) -0.15385(10) 0.50430(8) 0.059(2) Uani 1 d R .
H11A H 0.10048(3) -0.20930(10) 0.52264(8) 0.070 Uiso 1 calc R .
C12A C 0.10442(3) -0.06537(10) 0.51056(8) 0.0487(13) Uani 1 d R .
H12A H 0.12659(3) -0.06162(10) 0.53310(8) 0.058 Uiso 1 calc R .
C13A C 0.08371(3) 0.22752(10) 0.49571(8) 0.0408(12) Uani 1 d R .
C14A C 0.08969(3) 0.31346(10) 0.45738(8) 0.0534(14) Uani 1 d R .
H14A H 0.10674(3) 0.31767(10) 0.42854(8) 0.064 Uiso 1 calc R .
C15A C 0.07019(3) 0.39310(10) 0.46215(8) 0.077(2) Uani 1 d R .
H15A H 0.07419(3) 0.45060(10) 0.43650(8) 0.092 Uiso 1 calc R .
C16A C 0.04472(3) 0.38680(10) 0.50524(8) 0.083(2) Uani 1 d R .
H16A H 0.03168(3) 0.44009(10) 0.50843(8) 0.100 Uiso 1 calc R .
C17A C 0.03874(3) 0.30087(10) 0.54357(8) 0.077(2) Uani 1 d R .
H17A H 0.02170(3) 0.29666(10) 0.57239(8) 0.092 Uiso 1 calc R .
C18A C 0.05824(3) 0.22123(10) 0.53881(8) 0.0571(15) Uani 1 d R .
H18A H 0.05424(3) 0.16374(10) 0.56446(8) 0.069 Uiso 1 calc R .
C19A C 0.14100(12) 0.1163(3) 0.6430(3) 0.0404(11) Uani 1 d . .
C20A C 0.11914(14) 0.1027(4) 0.7633(3) 0.0500(13) Uani 1 d . .
C21A C 0.17254(14) 0.1038(4) 0.7871(3) 0.0515(14) Uani 1 d . .
Cl1 Cl 0.46541(7) 0.1434(3) 1.1790(2) 0.184(2) Uani 1 d . .
C22 C 0.4911(2) 0.0492(6) 1.2074(5) 0.110(3) Uani 1 d . .
H22A H 0.4786(2) -0.0097(6) 1.1980(5) 0.132 Uiso 1 calc R .
H22B H 0.5064(2) 0.0480(6) 1.1696(5) 0.132 Uiso 1 calc R .
Cl1A Cl 0.01690(6) 0.1493(2) 0.1636(2) 0.1515(12) Uani 1 d . .
C22A C -0.0031(2) 0.2440(6) 0.2031(5) 0.106(3) Uani 1 d . .
H22C H 0.0042(2) 0.3045(6) 0.1834(5) 0.127 Uiso 1 calc R .
H22D H -0.0263(2) 0.2386(6) 0.1809(5) 0.127 Uiso 1 calc R .
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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 P1 C13 103.8(2) . . ?
N1 P1 C1 114.2(2) . . ?
C13 P1 C1 108.06(10) . . ?
N1 P1 C7 112.4(2) . . ?
C13 P1 C7 107.58(9) . . ?
C1 P1 C7 110.42(9) . . ?
C19 N1 P1 125.6(4) . . ?
C19 N2 C20 117.2(5) . . ?
C20 N3 C21 112.5(5) . . ?
C21 N4 N5 105.9(6) . . ?
N6 N5 N4 112.3(6) . . ?
N5 N6 N7 104.2(6) . . ?
N6 N7 C21 109.2(5) . . ?
N6 N7 C19 128.5(5) . . ?
C21 N7 C19 122.2(6) . . ?
N9 N8 C20 115.0(6) . . ?
N10 N9 N8 170.6(7) . . ?
C6 C1 C2 120.0 . . ?
C6 C1 P1 119.53(6) . . ?
C2 C1 P1 120.27(6) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C1 C6 C5 120.0 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 P1 121.84(6) . . ?
C12 C7 P1 118.06(6) . . ?
C9 C8 C7 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C7 C12 C11 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 P1 120.32(6) . . ?
C18 C13 P1 119.66(6) . . ?
C13 C14 C15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C17 C18 C13 120.0 . . ?
N1 C19 N2 127.7(5) . . ?
N1 C19 N7 116.4(5) . . ?
N2 C19 N7 115.9(5) . . ?
N3 C20 N2 130.0(6) . . ?
N3 C20 N8 111.7(6) . . ?
N2 C20 N8 118.3(6) . . ?
N3 C21 N4 129.4(7) . . ?
N3 C21 N7 122.2(6) . . ?
N4 C21 N7 108.4(7) . . ?
N1A P1A C7A 112.7(2) . . ?
N1A P1A C1A 104.7(2) . . ?
C7A P1A C1A 107.34(9) . . ?
N1A P1A C13A 113.7(2) . . ?
C7A P1A C13A 110.24(10) . . ?
C1A P1A C13A 107.67(9) . . ?
C19A N1A P1A 121.1(3) . . ?
C19A N2A C20A 118.4(4) . . ?
C20A N3A C21A 112.7(4) . . ?
C21A N4A N5A 105.5(5) . . ?
N6A N5A N4A 113.0(5) . . ?
N5A N6A N7A 103.8(4) . . ?
C21A N7A N6A 109.6(4) . . ?
C21A N7A C19A 121.8(4) . . ?
N6A N7A C19A 128.6(4) . . ?
N9A N8A C20A 115.7(5) . . ?
N10A N9A N8A 170.3(5) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A P1A 121.02(6) . . ?
C6A C1A P1A 118.96(6) . . ?
C1A C2A C3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C12A C7A C8A 120.0 . . ?
C12A C7A P1A 116.76(6) . . ?
C8A C7A P1A 123.17(6) . . ?
C9A C8A C7A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C18A C13A C14A 120.0 . . ?
C18A C13A P1A 121.49(6) . . ?
C14A C13A P1A 118.51(6) . . ?
C15A C14A C13A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C13A C18A C17A 120.0 . . ?
N1A C19A N2A 128.3(4) . . ?
N1A C19A N7A 116.3(4) . . ?
N2A C19A N7A 115.4(4) . . ?
N3A C20A N2A 129.4(5) . . ?
N3A C20A N8A 113.2(5) . . ?
N2A C20A N8A 117.4(5) . . ?
N4A C21A N3A 129.6(5) . . ?
N4A C21A N7A 108.2(5) . . ?
N3A C21A N7A 122.2(5) . . ?
C22 C22 Cl1 116.0(6) 2_657 . ?
C22A C22A Cl1A 111.8(5) 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
P1 N1 1.611(4) . ?
P1 C13 1.785(2) . ?
P1 C1 1.801(2) . ?
P1 C7 1.810(2) . ?
N1 C19 1.308(6) . ?
N2 C19 1.329(6) . ?
N2 C20 1.356(7) . ?
N3 C20 1.306(8) . ?
N3 C21 1.332(9) . ?
N4 C21 1.309(9) . ?
N4 N5 1.361(9) . ?
N5 N6 1.313(7) . ?
N6 N7 1.362(7) . ?
N7 C21 1.357(8) . ?
N7 C19 1.389(6) . ?
N8 N9 1.224(9) . ?
N8 C20 1.374(9) . ?
N9 N10 1.098(9) . ?
C1 C6 1.39 . ?
C1 C2 1.39 . ?
C2 C3 1.39 . ?
C3 C4 1.39 . ?
C4 C5 1.39 . ?
C5 C6 1.39 . ?
C7 C8 1.39 . ?
C7 C12 1.39 . ?
C8 C9 1.39 . ?
C9 C10 1.39 . ?
C10 C11 1.39 . ?
C11 C12 1.39 . ?
C13 C14 1.39 . ?
C13 C18 1.39 . ?
C14 C15 1.39 . ?
C15 C16 1.39 . ?
C16 C17 1.39 . ?
C17 C18 1.39 . ?
P1A N1A 1.624(4) . ?
P1A C7A 1.788(2) . ?
P1A C1A 1.791(2) . ?
P1A C13A 1.789(2) . ?
N1A C19A 1.310(6) . ?
N2A C19A 1.326(6) . ?
N2A C20A 1.356(6) . ?
N3A C20A 1.309(7) . ?
N3A C21A 1.334(7) . ?
N4A C21A 1.314(7) . ?
N4A N5A 1.364(7) . ?
N5A N6A 1.318(6) . ?
N6A N7A 1.359(6) . ?
N7A C21A 1.371(6) . ?
N7A C19A 1.397(6) . ?
N8A N9A 1.230(7) . ?
N8A C20A 1.397(7) . ?
N9A N10A 1.099(6) . ?
C1A C2A 1.39 . ?
C1A C6A 1.39 . ?
C2A C3A 1.39 . ?
C3A C4A 1.39 . ?
C4A C5A 1.39 . ?
C5A C6A 1.39 . ?
C7A C12A 1.39 . ?
C7A C8A 1.39 . ?
C8A C9A 1.39 . ?
C9A C10A 1.39 . ?
C10A C11A 1.39 . ?
C11A C12A 1.39 . ?
C13A C18A 1.39 . ?
C13A C14A 1.39 . ?
C14A C15A 1.39 . ?
C15A C16A 1.39 . ?
C16A C17A 1.39 . ?
C17A C18A 1.39 . ?
Cl1 C22 1.701(9) . ?
C22 C22 1.414(15) 2_657 ?
Cl1A C22A 1.749(9) . ?
C22A C22A 1.468(15) 2 ?
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
C13 P1 N1 C19 -176.3(4) . . . . ?
C1 P1 N1 C19 -58.9(5) . . . . ?
C7 P1 N1 C19 67.8(5) . . . . ?
C21 N4 N5 N6 1.8(8) . . . . ?
N4 N5 N6 N7 -1.3(8) . . . . ?
N5 N6 N7 C21 0.4(6) . . . . ?
N5 N6 N7 C19 -179.1(5) . . . . ?
C20 N8 N9 N10 176.8(47) . . . . ?
N1 P1 C1 C6 -83.1(2) . . . . ?
C13 P1 C1 C6 31.78(11) . . . . ?
C7 P1 C1 C6 149.19(5) . . . . ?
N1 P1 C1 C2 91.6(2) . . . . ?
C13 P1 C1 C2 -153.50(5) . . . . ?
C7 P1 C1 C2 -36.09(10) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
P1 C1 C2 C3 -174.66(6) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
P1 C1 C6 C5 174.69(6) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
N1 P1 C7 C8 -157.8(2) . . . . ?
C13 P1 C7 C8 88.57(9) . . . . ?
C1 P1 C7 C8 -29.14(10) . . . . ?
N1 P1 C7 C12 25.6(2) . . . . ?
C13 P1 C7 C12 -88.01(9) . . . . ?
C1 P1 C7 C12 154.28(5) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
P1 C7 C8 C9 -176.52(6) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
P1 C7 C12 C11 176.65(6) . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
N1 P1 C13 C14 1.6(2) . . . . ?
C1 P1 C13 C14 -119.91(7) . . . . ?
C7 P1 C13 C14 120.86(7) . . . . ?
N1 P1 C13 C18 -176.7(2) . . . . ?
C1 P1 C13 C18 61.71(10) . . . . ?
C7 P1 C13 C18 -57.51(10) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
P1 C13 C14 C15 -178.37(7) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
P1 C13 C18 C17 178.38(7) . . . . ?
P1 N1 C19 N2 -3.3(8) . . . . ?
P1 N1 C19 N7 176.7(3) . . . . ?
C20 N2 C19 N1 178.8(5) . . . . ?
C20 N2 C19 N7 -1.2(7) . . . . ?
N6 N7 C19 N1 -0.6(8) . . . . ?
C21 N7 C19 N1 -180.0(5) . . . . ?
N6 N7 C19 N2 179.4(5) . . . . ?
C21 N7 C19 N2 0.1(7) . . . . ?
C21 N3 C20 N2 -2.8(9) . . . . ?
C21 N3 C20 N8 178.4(5) . . . . ?
C19 N2 C20 N3 2.9(9) . . . . ?
C19 N2 C20 N8 -178.3(5) . . . . ?
N9 N8 C20 N3 -178.6(7) . . . . ?
N9 N8 C20 N2 2.5(10) . . . . ?
C20 N3 C21 N4 -179.1(7) . . . . ?
C20 N3 C21 N7 1.2(9) . . . . ?
N5 N4 C21 N3 178.8(7) . . . . ?
N5 N4 C21 N7 -1.5(7) . . . . ?
N6 N7 C21 N3 -179.5(6) . . . . ?
C19 N7 C21 N3 0.0(9) . . . . ?
N6 N7 C21 N4 0.7(7) . . . . ?
C19 N7 C21 N4 -179.8(5) . . . . ?
C7A P1A N1A C19A -62.7(4) . . . . ?
C1A P1A N1A C19A -179.0(4) . . . . ?
C13A P1A N1A C19A 63.7(4) . . . . ?
C21A N4A N5A N6A 0.1(7) . . . . ?
N4A N5A N6A N7A -0.6(6) . . . . ?
N5A N6A N7A C21A 0.9(6) . . . . ?
N5A N6A N7A C19A -179.6(5) . . . . ?
C20A N8A N9A N10A -178.2(1000) . . . . ?
N1A P1A C1A C2A 0.4(2) . . . . ?
C7A P1A C1A C2A -119.54(7) . . . . ?
C13A P1A C1A C2A 121.79(7) . . . . ?
N1A P1A C1A C6A 178.8(2) . . . . ?
C7A P1A C1A C6A 58.84(10) . . . . ?
C13A P1A C1A C6A -59.83(10) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
P1A C1A C2A C3A 178.37(7) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
P1A C1A C6A C5A -178.40(7) . . . . ?
N1A P1A C7A C12A -27.1(2) . . . . ?
C1A P1A C7A C12A 87.63(8) . . . . ?
C13A P1A C7A C12A -155.37(5) . . . . ?
N1A P1A C7A C8A 156.2(2) . . . . ?
C1A P1A C7A C8A -89.04(9) . . . . ?
C13A P1A C7A C8A 27.96(11) . . . . ?
C12A C7A C8A C9A 0.0 . . . . ?
P1A C7A C8A C9A 176.56(7) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C7A 0.0 . . . . ?
C8A C7A C12A C11A 0.0 . . . . ?
P1A C7A C12A C11A -176.77(6) . . . . ?
N1A P1A C13A C18A -94.1(2) . . . . ?
C7A P1A C13A C18A 33.61(11) . . . . ?
C1A P1A C13A C18A 150.40(5) . . . . ?
N1A P1A C13A C14A 85.6(2) . . . . ?
C7A P1A C13A C14A -146.69(6) . . . . ?
C1A P1A C13A C14A -29.90(11) . . . . ?
C18A C13A C14A C15A 0.0 . . . . ?
P1A C13A C14A C15A -179.71(6) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
P1A C13A C18A C17A 179.71(6) . . . . ?
C16A C17A C18A C13A 0.0 . . . . ?
P1A N1A C19A N2A -1.8(7) . . . . ?
P1A N1A C19A N7A 178.4(3) . . . . ?
C20A N2A C19A N1A -178.9(5) . . . . ?
C20A N2A C19A N7A 0.8(7) . . . . ?
C21A N7A C19A N1A -179.9(4) . . . . ?
N6A N7A C19A N1A 0.7(7) . . . . ?
C21A N7A C19A N2A 0.3(7) . . . . ?
N6A N7A C19A N2A -179.1(5) . . . . ?
C21A N3A C20A N2A 0.1(8) . . . . ?
C21A N3A C20A N8A -178.8(5) . . . . ?
C19A N2A C20A N3A -1.1(8) . . . . ?
C19A N2A C20A N8A 177.7(5) . . . . ?
N9A N8A C20A N3A -178.5(6) . . . . ?
N9A N8A C20A N2A 2.5(8) . . . . ?
N5A N4A C21A N3A -178.4(6) . . . . ?
N5A N4A C21A N7A 0.4(6) . . . . ?
C20A N3A C21A N4A 179.9(6) . . . . ?
C20A N3A C21A N7A 1.2(7) . . . . ?
N6A N7A C21A N4A -0.8(6) . . . . ?
C19A N7A C21A N4A 179.6(4) . . . . ?
N6A N7A C21A N3A 178.1(5) . . . . ?
C19A N7A C21A N3A -1.4(7) . . . . ?
