#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:00:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179273 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319339.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_4319339
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_sum            'C57 H45 N6 P3'
_chemical_formula_weight         906.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           anorthic
_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
_cell_angle_alpha                108.990(15)
_cell_angle_beta                 91.612(13)
_cell_angle_gamma                111.66(2)
_cell_formula_units_Z            4
_cell_length_a                   14.705(3)
_cell_length_b                   17.705(4)
_cell_length_c                   21.528(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      9
_cell_volume                     4855.0(19)
_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_MACH3
_diffrn_measurement_method       ο-2Τ-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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15650
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9853
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         15185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_obs          0.0636
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0561P)²+7.5062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1637
_refine_ls_wR_factor_obs         0.1434
_reflns_number_observed          10676
_reflns_number_total             15185
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000526k_1.cif
_cod_data_source_block           kesse10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+7.5062P] 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^)+(0.0561P)^2^+7.5062P] 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        4854.9(16)
_cod_database_code               4319339
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N 0.1078(2) 0.2660(2) 0.08346(14) 0.0400(7) Uani 1 d . .
N2 N -0.0080(2) 0.2653(2) 0.15858(13) 0.0374(7) Uani 1 d . .
N3 N -0.0575(2) 0.2426(2) 0.04488(14) 0.0386(7) Uani 1 d . .
N4 N 0.1595(2) 0.2975(2) 0.19343(14) 0.0419(7) Uani 1 d . .
N5 N -0.1644(2) 0.2511(2) 0.12344(15) 0.0428(7) Uani 1 d . .
N6 N 0.0553(2) 0.2369(2) -0.02779(14) 0.0433(7) Uani 1 d . .
P1 P 0.14462(7) 0.31968(6) 0.26908(4) 0.0386(2) Uani 1 d . .
P2 P -0.24844(7) 0.24988(7) 0.07520(5) 0.0428(2) Uani 1 d . .
P3 P 0.15325(7) 0.21922(7) -0.04130(5) 0.0399(2) Uani 1 d . .
C1 C 0.0835(3) 0.2751(2) 0.1445(2) 0.0358(8) Uani 1 d . .
C2 C -0.0745(3) 0.2528(2) 0.1080(2) 0.0370(8) Uani 1 d . .
C3 C 0.03380(5) 0.24841(4) 0.03590(3) 0.0369(8) Uani 1 d . .
C4 C 0.26878(5) 0.36439(4) 0.31610(3) 0.0432(9) Uani 1 d R .
C5 C 0.28257(5) 0.39282(4) 0.38528(3) 0.0610(12) Uani 1 d R .
H5 H 0.22793(5) 0.38356(4) 0.40700(3) 0.073 Uiso 1 calc R .
C6 C 0.37802(5) 0.43509(4) 0.42199(3) 0.0756(14) Uani 1 d R .
H6 H 0.38724(5) 0.45412(4) 0.46827(3) 0.091 Uiso 1 calc R .
C7 C 0.45969(5) 0.44893(4) 0.38953(3) 0.083(2) Uani 1 d R .
H7 H 0.52355(5) 0.47721(4) 0.41409(3) 0.099 Uiso 1 calc R .
C8 C 0.44590(5) 0.42050(4) 0.32035(3) 0.083(2) Uani 1 d R .
H8 H 0.50054(5) 0.42977(4) 0.29862(3) 0.100 Uiso 1 calc R .
C9 C 0.35045(5) 0.37823(4) 0.28364(3) 0.0643(12) Uani 1 d R .
H9 H 0.34122(5) 0.35921(4) 0.23735(3) 0.077 Uiso 1 calc R .
C10 C 0.09776(5) 0.40402(4) 0.30518(3) 0.0448(9) Uani 1 d R .
C11 C -0.00352(5) 0.38329(4) 0.30207(3) 0.0556(11) Uani 1 d R .
H11 H -0.04829(5) 0.32527(4) 0.28554(3) 0.067 Uiso 1 calc R .
C12 C -0.03789(5) 0.44927(4) 0.32366(3) 0.0733(14) Uani 1 d R .
H12 H -0.10566(5) 0.43540(4) 0.32156(3) 0.088 Uiso 1 calc R .
C13 C 0.02902(5) 0.53599(4) 0.34838(3) 0.082(2) Uani 1 d R .
H13 H 0.00602(5) 0.58014(4) 0.36283(3) 0.098 Uiso 1 calc R .
C14 C 0.13030(5) 0.55672(4) 0.35149(3) 0.077(2) Uani 1 d R .
H14 H 0.17506(5) 0.61474(4) 0.36801(3) 0.093 Uiso 1 calc R .
C15 C 0.16467(5) 0.49074(4) 0.32990(3) 0.0583(11) Uani 1 d R .
H15 H 0.23243(5) 0.50462(4) 0.33199(3) 0.070 Uiso 1 calc R .
C16 C 0.07510(5) 0.22498(4) 0.28922(3) 0.0404(8) Uani 1 d R .
C17 C 0.03814(5) 0.23350(4) 0.34870(3) 0.0501(10) Uani 1 d R .
H17 H 0.04544(5) 0.28820(4) 0.37767(3) 0.060 Uiso 1 calc R .
C18 C -0.00974(5) 0.16025(4) 0.36488(3) 0.0577(11) Uani 1 d R .
H18 H -0.03446(5) 0.16595(4) 0.40468(3) 0.069 Uiso 1 calc R .
C19 C -0.02067(5) 0.07850(4) 0.32156(3) 0.0648(12) Uani 1 d R .
H19 H -0.05272(5) 0.02950(4) 0.33237(3) 0.078 Uiso 1 calc R .
C20 C 0.01629(5) 0.06998(4) 0.26207(3) 0.0656(12) Uani 1 d R .
H20 H 0.00898(5) 0.01528(4) 0.23309(3) 0.079 Uiso 1 calc R .
C21 C 0.06417(5) 0.14322(4) 0.24590(3) 0.0543(10) Uani 1 d R .
H21 H 0.08889(5) 0.13753(4) 0.20609(3) 0.065 Uiso 1 calc R .
C22 C -0.34440(5) 0.25460(4) 0.12448(3) 0.0519(10) Uani 1 d R .
C23 C -0.32564(5) 0.26985(4) 0.19206(3) 0.085(2) Uani 1 d R .
H23 H -0.26384(5) 0.27785(4) 0.21142(3) 0.102 Uiso 1 calc R .
C24 C -0.39924(5) 0.27314(4) 0.23069(3) 0.121(3) Uani 1 d R .
H24 H -0.38669(5) 0.28335(4) 0.27590(3) 0.145 Uiso 1 calc R .
C25 C -0.49160(5) 0.26118(4) 0.20174(3) 0.107(2) Uani 1 d R .
H25 H -0.54085(5) 0.26338(4) 0.22758(3) 0.129 Uiso 1 calc R .
C26 C -0.51037(5) 0.24593(4) 0.13417(3) 0.093(2) Uani 1 d R .
H26 H -0.57217(5) 0.23793(4) 0.11480(3) 0.111 Uiso 1 calc R .
C27 C -0.43677(5) 0.24264(4) 0.09554(3) 0.0708(13) Uani 1 d R .
H27 H -0.44933(5) 0.23244(4) 0.05032(3) 0.085 Uiso 1 calc R .
C28 C -0.21726(5) 0.33878(4) 0.04441(3) 0.0489(10) Uani 1 d R .
C29 C -0.25214(5) 0.40391(4) 0.06957(3) 0.0650(12) Uani 1 d R .
H29 H -0.29563(5) 0.39993(4) 0.10004(3) 0.078 Uiso 1 calc R .
C30 C -0.22201(5) 0.47500(4) 0.04917(3) 0.083(2) Uani 1 d R .
H30 H -0.24536(5) 0.51858(4) 0.06599(3) 0.100 Uiso 1 calc R .
C31 C -0.15700(5) 0.48096(4) 0.00363(3) 0.082(2) Uani 1 d R .
H31 H -0.13684(5) 0.52853(4) -0.01001(3) 0.098 Uiso 1 calc R .
C32 C -0.12212(5) 0.41582(4) -0.02153(3) 0.0710(13) Uani 1 d R .
H32 H -0.07863(5) 0.41981(4) -0.05201(3) 0.085 Uiso 1 calc R .
C33 C -0.15225(5) 0.34473(4) -0.00114(3) 0.0562(11) Uani 1 d R .
H33 H -0.12892(5) 0.30115(4) -0.01798(3) 0.067 Uiso 1 calc R .
C34 C -0.31471(5) 0.15137(4) 0.00375(3) 0.0523(10) Uani 1 d R .
C35 C -0.34021(5) 0.07290(4) 0.01375(3) 0.095(2) Uani 1 d R .
H35 H -0.31984(5) 0.07267(4) 0.05495(3) 0.114 Uiso 1 calc R .
C36 C -0.39616(5) -0.00523(4) -0.03783(3) 0.118(2) Uani 1 d R .
H36 H -0.41322(5) -0.05773(4) -0.03114(3) 0.142 Uiso 1 calc R .
C37 C -0.42662(5) -0.00488(4) -0.09941(3) 0.099(2) Uani 1 d R .
H37 H -0.46406(5) -0.05715(4) -0.13392(3) 0.119 Uiso 1 calc R .
C38 C -0.40112(5) 0.07359(4) -0.10941(3) 0.109(2) Uani 1 d R .
H38 H -0.42150(5) 0.07382(4) -0.15062(3) 0.131 Uiso 1 calc R .
C39 C -0.34517(5) 0.15172(4) -0.05784(3) 0.092(2) Uani 1 d R .
H39 H -0.32812(5) 0.20423(4) -0.06454(3) 0.110 Uiso 1 calc R .
C40 C 0.27289(5) 0.31199(4) -0.00089(3) 0.0483(10) Uani 1 d R .
C41 C 0.27581(5) 0.39354(4) 0.03663(3) 0.0728(14) Uani 1 d R .
H41 H 0.21706(5) 0.40159(4) 0.04178(3) 0.087 Uiso 1 calc R .
C42 C 0.36653(5) 0.46306(4) 0.06644(3) 0.090(2) Uani 1 d R .
H42 H 0.36848(5) 0.51762(4) 0.09154(3) 0.108 Uiso 1 calc R .
C43 C 0.45434(5) 0.45103(4) 0.05873(3) 0.081(2) Uani 1 d R .
H43 H 0.51504(5) 0.49754(4) 0.07867(3) 0.097 Uiso 1 calc R .
C44 C 0.45142(5) 0.36949(4) 0.02121(3) 0.080(2) Uani 1 d R .
H44 H 0.51017(5) 0.36145(4) 0.01604(3) 0.096 Uiso 1 calc R .
C45 C 0.36070(5) 0.29997(4) -0.00860(3) 0.0657(12) Uani 1 d R .
H45 H 0.35875(5) 0.24542(4) -0.03371(3) 0.079 Uiso 1 calc R .
C46 C 0.15377(5) 0.19563(4) -0.12953(3) 0.0431(9) Uani 1 d R .
C47 C 0.10352(5) 0.22868(4) -0.16197(3) 0.0645(13) Uani 1 d R .
H47 H 0.06845(5) 0.25981(4) -0.13874(3) 0.077 Uiso 1 calc R .
C48 C 0.10569(5) 0.21520(4) -0.22913(3) 0.082(2) Uani 1 d R .
H48 H 0.07207(5) 0.23732(4) -0.25084(3) 0.099 Uiso 1 calc R .
C49 C 0.15810(5) 0.16866(4) -0.26386(3) 0.0698(13) Uani 1 d R .
H49 H 0.15954(5) 0.15964(4) -0.30880(3) 0.084 Uiso 1 calc R .
C50 C 0.20835(5) 0.13561(4) -0.23142(3) 0.0607(12) Uani 1 d R .
H50 H 0.24342(5) 0.10448(4) -0.25466(3) 0.073 Uiso 1 calc R .
C51 C 0.20618(5) 0.14910(4) -0.16426(3) 0.0522(10) Uani 1 d R .
H51 H 0.23980(5) 0.12699(4) -0.14256(3) 0.063 Uiso 1 calc R .
C52 C 0.15430(5) 0.12599(4) -0.02416(3) 0.0431(9) Uani 1 d R .
C53 C 0.09676(5) 0.04275(4) -0.06923(3) 0.0603(11) Uani 1 d R .
H53 H 0.06412(5) 0.03556(4) -0.10971(3) 0.072 Uiso 1 calc R .
C54 C 0.08801(5) -0.02975(4) -0.05380(3) 0.0731(14) Uani 1 d R .
H54 H 0.04951(5) -0.08545(4) -0.08396(3) 0.088 Uiso 1 calc R .
C55 C 0.13679(5) -0.01899(4) 0.00669(3) 0.0758(14) Uani 1 d R .
H55 H 0.13092(5) -0.06749(4) 0.01701(3) 0.091 Uiso 1 calc R .
C56 C 0.19434(5) 0.06426(4) 0.05176(3) 0.0707(13) Uani 1 d R .
H56 H 0.22698(5) 0.07146(4) 0.09223(3) 0.085 Uiso 1 calc R .
C57 C 0.20309(5) 0.13675(4) 0.03633(3) 0.0528(10) Uani 1 d R .
H57 H 0.24159(5) 0.19245(4) 0.06647(3) 0.063 Uiso 1 calc R .
N1A N -0.0677(2) 0.2317(2) 0.54084(14) 0.0439(8) Uani 1 d . .
N2A N -0.2372(2) 0.1943(2) 0.55493(14) 0.0445(8) Uani 1 d . .
N3A N -0.1121(2) 0.2358(2) 0.64709(14) 0.0417(7) Uani 1 d . .
N4A N -0.1880(2) 0.1883(2) 0.45103(14) 0.0478(8) Uani 1 d . .
N5A N -0.2767(2) 0.2120(2) 0.65977(14) 0.0455(8) Uani 1 d . .
N6A N 0.0518(2) 0.2790(2) 0.63473(15) 0.0448(8) Uani 1 d . .
P1A P -0.29824(7) 0.13290(7) 0.41181(5) 0.0466(3) Uani 1 d . .
P2A P -0.24502(7) 0.24247(7) 0.73817(5) 0.0400(2) Uani 1 d . .
P3A P 0.14104(7) 0.30635(7) 0.59582(5) 0.0429(2) Uani 1 d . .
C1A C -0.1650(3) 0.2041(2) 0.5173(2) 0.0426(9) Uani 1 d . .
C2A C -0.2064(3) 0.2133(2) 0.6198(2) 0.0395(8) Uani 1 d . .
C3A C -0.04602(5) 0.24787(4) 0.60612(3) 0.0396(8) Uani 1 d . .
C4A C -0.38302(5) 0.18822(4) 0.42325(3) 0.0595(11) Uani 1 d R .
C5A C -0.45986(5) 0.16575(4) 0.37281(3) 0.109(2) Uani 1 d R .
H5A H -0.47046(5) 0.12027(4) 0.33272(3) 0.131 Uiso 1 calc R .
C6A C -0.52086(5) 0.21125(4) 0.38228(3) 0.128(3) Uani 1 d R .
H6A H -0.57227(5) 0.19622(4) 0.34853(3) 0.153 Uiso 1 calc R .
C7A C -0.50503(5) 0.27921(4) 0.44219(3) 0.103(2) Uani 1 d R .
H7A H -0.54584(5) 0.30965(4) 0.44852(3) 0.124 Uiso 1 calc R .
C8A C -0.42820(5) 0.30168(4) 0.49264(3) 0.092(2) Uani 1 d R .
H8A H -0.41762(5) 0.34715(4) 0.53273(3) 0.110 Uiso 1 calc R .
C9A C -0.36719(5) 0.25619(4) 0.48317(3) 0.0709(13) Uani 1 d R .
H9A H -0.31578(5) 0.27122(4) 0.51692(3) 0.085 Uiso 1 calc R .
C10A C -0.28953(5) 0.10309(4) 0.32377(3) 0.0478(10) Uani 1 d R .
C11A C -0.21840(5) 0.16242(4) 0.30262(3) 0.0593(11) Uani 1 d R .
H11A H -0.17712(5) 0.21690(4) 0.33324(3) 0.071 Uiso 1 calc R .
C12A C -0.20895(5) 0.14032(4) 0.23570(3) 0.0740(14) Uani 1 d R .
H12A H -0.16136(5) 0.18002(4) 0.22155(3) 0.089 Uiso 1 calc R .
C13A C -0.27064(5) 0.05887(4) 0.18994(3) 0.0734(14) Uani 1 d R .
H13A H -0.26432(5) 0.04407(4) 0.14517(3) 0.088 Uiso 1 calc R .
C14A C -0.34177(5) -0.00046(4) 0.21110(3) 0.0761(14) Uani 1 d R .
H14A H -0.38304(5) -0.05496(4) 0.18049(3) 0.091 Uiso 1 calc R .
C15A C -0.35122(5) 0.02165(4) 0.27801(3) 0.0616(12) Uani 1 d R .
H15A H -0.39882(5) -0.01805(4) 0.29216(3) 0.074 Uiso 1 calc R .
C16A C -0.35717(5) 0.02987(4) 0.42352(3) 0.0537(11) Uani 1 d R .
C17A C -0.45759(5) -0.00849(4) 0.42598(3) 0.0647(13) Uani 1 d R .
H17A H -0.49891(5) 0.01947(4) 0.42237(3) 0.078 Uiso 1 calc R .
C18A C -0.49625(5) -0.08865(4) 0.43384(3) 0.082(2) Uani 1 d R .
H18A H -0.56344(5) -0.11433(4) 0.43548(3) 0.098 Uiso 1 calc R .
C19A C -0.43449(5) -0.13044(4) 0.43925(3) 0.094(2) Uani 1 d R .
H19A H -0.46036(5) -0.18407(4) 0.44452(3) 0.113 Uiso 1 calc R .
C20A C -0.33407(5) -0.09208(4) 0.43679(3) 0.099(2) Uani 1 d R .
H20A H -0.29275(5) -0.12004(4) 0.44041(3) 0.118 Uiso 1 calc R .
C21A C -0.29541(5) -0.01192(4) 0.42892(3) 0.079(2) Uani 1 d R .
H21A H -0.22822(5) 0.01374(4) 0.42727(3) 0.095 Uiso 1 calc R .
C22A C -0.15085(5) 0.35033(4) 0.78088(3) 0.0433(9) Uani 1 d R .
C23A C -0.05092(5) 0.36496(4) 0.78898(3) 0.0544(10) Uani 1 d R .
H23A H -0.03215(5) 0.31810(4) 0.77597(3) 0.065 Uiso 1 calc R .
C24A C 0.02096(5) 0.44962(4) 0.81652(3) 0.0700(13) Uani 1 d R .
H24A H 0.08782(5) 0.45940(4) 0.82193(3) 0.084 Uiso 1 calc R .
C25A C -0.00709(5) 0.51965(4) 0.83597(3) 0.077(2) Uani 1 d R .
H25A H 0.04100(5) 0.57629(4) 0.85440(3) 0.093 Uiso 1 calc R .
C26A C -0.10702(5) 0.50502(4) 0.82787(3) 0.0720(14) Uani 1 d R .
H26A H -0.12579(5) 0.55187(4) 0.84088(3) 0.086 Uiso 1 calc R .
C27A C -0.17890(5) 0.42036(4) 0.80033(3) 0.0564(11) Uani 1 d R .
H27A H -0.24576(5) 0.41057(4) 0.79492(3) 0.068 Uiso 1 calc R .
C28A C -0.35458(5) 0.24667(4) 0.77410(3) 0.0441(9) Uani 1 d R .
C29A C -0.44212(5) 0.22406(4) 0.73278(3) 0.0652(13) Uani 1 d R .
H29A H -0.44546(5) 0.20476(4) 0.68677(3) 0.078 Uiso 1 calc R .
C30A C -0.52468(5) 0.23029(4) 0.76024(3) 0.080(2) Uani 1 d R .
H30A H -0.58326(5) 0.21516(4) 0.73260(3) 0.096 Uiso 1 calc R .
C31A C -0.51969(5) 0.25913(4) 0.82900(3) 0.0761(14) Uani 1 d R .
H31A H -0.57493(5) 0.26329(4) 0.84737(3) 0.091 Uiso 1 calc R .
C32A C -0.43215(5) 0.28175(4) 0.87032(3) 0.080(2) Uani 1 d R .
H32A H -0.42882(5) 0.30105(4) 0.91633(3) 0.097 Uiso 1 calc R .
C33A C -0.34959(5) 0.27552(4) 0.84287(3) 0.0728(14) Uani 1 d R .
H33A H -0.29101(5) 0.29065(4) 0.87051(3) 0.087 Uiso 1 calc R .
C34A C -0.21532(5) 0.16574(4) 0.76421(3) 0.0441(9) Uani 1 d R .
C35A C -0.25497(5) 0.07913(4) 0.72130(3) 0.0715(13) Uani 1 d R .
H35A H -0.29055(5) 0.06340(4) 0.67947(3) 0.086 Uiso 1 calc R .
C36A C -0.24143(5) 0.01604(4) 0.74091(3) 0.095(2) Uani 1 d R .
H36A H -0.26796(5) -0.04191(4) 0.71221(3) 0.114 Uiso 1 calc R .
C37A C -0.18824(5) 0.03955(4) 0.80342(3) 0.085(2) Uani 1 d R .
H37A H -0.17918(5) -0.00267(4) 0.81654(3) 0.102 Uiso 1 calc R .
C38A C -0.14858(5) 0.12615(4) 0.84633(3) 0.0762(14) Uani 1 d R .
H38A H -0.11299(5) 0.14187(4) 0.88815(3) 0.091 Uiso 1 calc R .
C39A C -0.16212(5) 0.18924(4) 0.82672(3) 0.0588(11) Uani 1 d R .
H39A H -0.13558(5) 0.24718(4) 0.85543(3) 0.071 Uiso 1 calc R .
C40A C 0.15883(5) 0.39651(4) 0.56623(3) 0.0480(9) Uani 1 d R .
C41A C 0.08927(5) 0.38522(4) 0.51528(3) 0.0505(10) Uani 1 d R .
H41A H 0.03599(5) 0.33170(4) 0.49520(3) 0.061 Uiso 1 calc R .
C42A C 0.09936(5) 0.45392(4) 0.49435(3) 0.0618(12) Uani 1 d R .
H42A H 0.05283(5) 0.44636(4) 0.46026(3) 0.074 Uiso 1 calc R .
C43A C 0.17899(5) 0.53391(4) 0.52436(3) 0.0752(14) Uani 1 d R .
H43A H 0.18573(5) 0.57988(4) 0.51036(3) 0.090 Uiso 1 calc R .
C44A C 0.24855(5) 0.54520(4) 0.57530(3) 0.0789(15) Uani 1 d R .
H44A H 0.30184(5) 0.59871(4) 0.59537(3) 0.095 Uiso 1 calc R .
C45A C 0.23846(5) 0.47650(4) 0.59623(3) 0.0634(12) Uani 1 d R .
H45A H 0.28500(5) 0.48405(4) 0.63031(3) 0.076 Uiso 1 calc R .
C46A C 0.15006(5) 0.21896(4) 0.52697(3) 0.0489(10) Uani 1 d R .
C47A C 0.20441(5) 0.23448(4) 0.47736(3) 0.0664(13) Uani 1 d R .
H47A H 0.23464(5) 0.29088(4) 0.47752(3) 0.080 Uiso 1 calc R .
C48A C 0.21358(5) 0.16569(4) 0.42750(3) 0.084(2) Uani 1 d R .
H48A H 0.24995(5) 0.17607(4) 0.39431(3) 0.101 Uiso 1 calc R .
C49A C 0.16840(5) 0.08139(4) 0.42725(3) 0.094(2) Uani 1 d R .
H49A H 0.17453(5) 0.03537(4) 0.39389(3) 0.112 Uiso 1 calc R .
C50A C 0.11405(5) 0.06586(4) 0.47687(3) 0.092(2) Uani 1 d R .
H50A H 0.08383(5) 0.00945(4) 0.47671(3) 0.111 Uiso 1 calc R .
C51A C 0.10488(5) 0.13465(4) 0.52673(3) 0.0701(13) Uani 1 d R .
H51A H 0.06852(5) 0.12426(4) 0.55993(3) 0.084 Uiso 1 calc R .
C52A C 0.25010(5) 0.34555(4) 0.65663(3) 0.0496(10) Uani 1 d R .
C53A C 0.24958(5) 0.39109(4) 0.72270(3) 0.081(2) Uani 1 d R .
H53A H 0.19278(5) 0.39917(4) 0.73504(3) 0.097 Uiso 1 calc R .
C54A C 0.33395(5) 0.42454(4) 0.77032(3) 0.110(2) Uani 1 d R .
H54A H 0.33360(5) 0.45502(4) 0.81452(3) 0.131 Uiso 1 calc R .
C55A C 0.41885(5) 0.41244(4) 0.75188(3) 0.105(2) Uani 1 d R .
H55A H 0.47530(5) 0.43481(4) 0.78375(3) 0.125 Uiso 1 calc R .
C56A C 0.41938(5) 0.36690(4) 0.68581(3) 0.096(2) Uani 1 d R .
H56A H 0.47618(5) 0.35880(4) 0.67347(3) 0.115 Uiso 1 calc R .
C57A C 0.33500(5) 0.33346(4) 0.63818(3) 0.0694(13) Uani 1 d R .
H57A H 0.33535(5) 0.30300(4) 0.59397(3) 0.083 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'
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
C3 N1 C1 115.1(3) . . ?
C2 N2 C1 115.4(3) . . ?
C3 N3 C2 114.4(3) . . ?
C1 N4 P1 120.8(2) . . ?
C2 N5 P2 124.8(3) . . ?
C3 N6 P3 115.8(2) . . ?
N4 P1 C16 113.92(13) . . ?
N4 P1 C4 104.74(12) . . ?
C16 P1 C4 105.53(6) . . ?
N4 P1 C10 118.14(13) . . ?
C16 P1 C10 109.07(6) . . ?
C4 P1 C10 104.08(6) . . ?
N5 P2 C22 104.21(12) . . ?
N5 P2 C34 118.26(13) . . ?
C22 P2 C34 101.86(6) . . ?
N5 P2 C28 117.56(13) . . ?
C22 P2 C28 107.44(6) . . ?
C34 P2 C28 105.87(6) . . ?
N6 P3 C46 105.27(11) . . ?
N6 P3 C52 114.03(13) . . ?
C46 P3 C52 107.31(6) . . ?
N6 P3 C40 116.60(13) . . ?
C46 P3 C40 104.44(6) . . ?
C52 P3 C40 108.33(6) . . ?
N1 C1 N2 124.2(3) . . ?
N1 C1 N4 115.2(3) . . ?
N2 C1 N4 120.6(3) . . ?
N2 C2 N5 115.9(3) . . ?
N2 C2 N3 124.7(3) . . ?
N5 C2 N3 119.4(3) . . ?
N3 C3 N1 125.9(2) . . ?
N3 C3 N6 117.3(2) . . ?
N1 C3 N6 116.8(2) . . ?
C9 C4 C5 120.0 . . ?
C9 C4 P1 120.1 . . ?
C5 C4 P1 119.6 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C4 120.0 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 P1 121.0 . . ?
C15 C10 P1 118.6 . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C10 120.0 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 P1 121.1 . . ?
C21 C16 P1 118.8 . . ?
C16 C17 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C16 120.0 . . ?
C27 C22 C23 120.0 . . ?
C27 C22 P2 120.7 . . ?
C23 C22 P2 119.3 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C27 120.0 . . ?
C26 C27 C22 120.0 . . ?
C29 C28 C33 120.0 . . ?
C29 C28 P2 120.5 . . ?
C33 C28 P2 119.4 . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C28 120.0 . . ?
C35 C34 C39 120.0 . . ?
C35 C34 P2 116.8 . . ?
C39 C34 P2 123.1 . . ?
C34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C39 120.0 . . ?
C38 C39 C34 120.0 . . ?
C45 C40 C41 120.0 . . ?
C45 C40 P3 119.4 . . ?
C41 C40 P3 120.6 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C40 120.0 . . ?
C51 C46 C47 120.0 . . ?
C51 C46 P3 121.7 . . ?
C47 C46 P3 118.2 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C46 C51 C50 120.0 . . ?
C57 C52 C53 120.0 . . ?
C57 C52 P3 120.6 . . ?
C53 C52 P3 119.0 . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C52 C57 C56 120.0 . . ?
C3A N1A C1A 115.1(3) . . ?
C2A N2A C1A 115.3(3) . . ?
C3A N3A C2A 114.8(2) . . ?
C1A N4A P1A 121.5(3) . . ?
C2A N5A P2A 119.4(3) . . ?
C3A N6A P3A 122.7(2) . . ?
N4A P1A C16A 113.50(14) . . ?
N4A P1A C10A 106.29(12) . . ?
C16A P1A C10A 104.73(7) . . ?
N4A P1A C4A 117.04(14) . . ?
C16A P1A C4A 109.21(6) . . ?
C10A P1A C4A 104.91(6) . . ?
N5A P2A C22A 117.75(13) . . ?
N5A P2A C34A 114.30(14) . . ?
C22A P2A C34A 109.04(6) . . ?
N5A P2A C28A 105.84(12) . . ?
C22A P2A C28A 103.60(6) . . ?
C34A P2A C28A 104.88(6) . . ?
N6A P3A C52A 104.07(12) . . ?
N6A P3A C46A 116.08(13) . . ?
C52A P3A C46A 105.38(6) . . ?
N6A P3A C40A 118.55(13) . . ?
C52A P3A C40A 104.63(6) . . ?
C46A P3A C40A 106.70(6) . . ?
N2A C1A N1A 124.3(3) . . ?
N2A C1A N4A 120.0(3) . . ?
N1A C1A N4A 115.7(3) . . ?
N2A C2A N5A 115.9(3) . . ?
N2A C2A N3A 124.7(3) . . ?
N5A C2A N3A 119.3(3) . . ?
N3A C3A N1A 125.5(2) . . ?
N3A C3A N6A 115.6(2) . . ?
N1A C3A N6A 118.9(2) . . ?
C5A C4A C9A 120.0 . . ?
C5A C4A P1A 121.5 . . ?
C9A C4A P1A 118.5 . . ?
C6A C5A C4A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C8A C9A C4A 120.0 . . ?
C11A C10A C15A 120.0 . . ?
C11A C10A P1A 119.0 . . ?
C15A C10A P1A 121.0 . . ?
C10A C11A C12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C21A C16A C17A 120.0 . . ?
C21A C16A P1A 115.7 . . ?
C17A C16A P1A 124.3 . . ?
C16A C17A C18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C16A C21A C20A 120.0 . . ?
C23A C22A C27A 120.0 . . ?
C23A C22A P2A 121.0 . . ?
C27A C22A P2A 118.7 . . ?
C22A C23A C24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C22A C27A C26A 120.0 . . ?
C29A C28A C33A 120.0 . . ?
C29A C28A P2A 119.9 . . ?
C33A C28A P2A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
C39A C34A C35A 120.0 . . ?
C39A C34A P2A 122.4 . . ?
C35A C34A P2A 117.4 . . ?
C36A C35A C34A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C38A C39A C34A 120.0 . . ?
C45A C40A C41A 120.0 . . ?
C45A C40A P3A 120.6 . . ?
C41A C40A P3A 119.3 . . ?
C42A C41A C40A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C44A C45A C40A 120.0 . . ?
C47A C46A C51A 120.0 . . ?
C47A C46A P3A 122.1 . . ?
C51A C46A P3A 117.8 . . ?
C46A C47A C48A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C48A C49A C50A 120.0 . . ?
C51A C50A C49A 120.0 . . ?
C46A C51A C50A 120.0 . . ?
C53A C52A C57A 120.0 . . ?
C53A C52A P3A 118.8 . . ?
C57A C52A P3A 121.1 . . ?
C54A C53A C52A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C52A C57A C56A 120.0 . . ?
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
N1 C3 1.345(3) . ?
N1 C1 1.346(4) . ?
N2 C2 1.347(4) . ?
N2 C1 1.347(4) . ?
N3 C3 1.333(3) . ?
N3 C2 1.354(4) . ?
N4 C1 1.360(4) . ?
N4 P1 1.588(3) . ?
N5 C2 1.365(4) . ?
N5 P2 1.581(3) . ?
N6 C3 1.382(3) . ?
N6 P3 1.599(3) . ?
P1 C16 1.8101(12) . ?
P1 C4 1.8143(12) . ?
P1 C10 1.8285(12) . ?
P2 C22 1.7991(12) . ?
P2 C34 1.8091(13) . ?
P2 C28 1.8140(13) . ?
P3 C46 1.8081(11) . ?
P3 C52 1.8098(12) . ?
P3 C40 1.8440(13) . ?
C4 C9 1.39 . ?
C4 C5 1.39 . ?
C5 C6 1.39 . ?
C6 C7 1.39 . ?
C7 C8 1.39 . ?
C8 C9 1.39 . ?
C10 C11 1.39 . ?
C10 C15 1.39 . ?
C11 C12 1.39 . ?
C12 C13 1.39 . ?
C13 C14 1.39 . ?
C14 C15 1.39 . ?
C16 C17 1.39 . ?
C16 C21 1.39 . ?
C17 C18 1.39 . ?
C18 C19 1.39 . ?
C19 C20 1.39 . ?
C20 C21 1.39 . ?
C22 C27 1.39 . ?
C22 C23 1.39 . ?
C23 C24 1.39 . ?
C24 C25 1.39 . ?
C25 C26 1.39 . ?
C26 C27 1.39 . ?
C28 C29 1.39 . ?
C28 C33 1.39 . ?
C29 C30 1.39 . ?
C30 C31 1.39 . ?
C31 C32 1.39 . ?
C32 C33 1.39 . ?
C34 C35 1.39 . ?
C34 C39 1.39 . ?
C35 C36 1.39 . ?
C36 C37 1.39 . ?
C37 C38 1.39 . ?
C38 C39 1.39 . ?
C40 C45 1.39 . ?
C40 C41 1.39 . ?
C41 C42 1.39 . ?
C42 C43 1.39 . ?
C43 C44 1.39 . ?
C44 C45 1.39 . ?
C46 C51 1.39 . ?
C46 C47 1.39 . ?
C47 C48 1.39 . ?
C48 C49 1.39 . ?
C49 C50 1.39 . ?
C50 C51 1.39 . ?
C52 C57 1.39 . ?
C52 C53 1.39 . ?
C53 C54 1.39 . ?
C54 C55 1.39 . ?
C55 C56 1.39 . ?
C56 C57 1.39 . ?
N1A C3A 1.343(3) . ?
N1A C1A 1.351(5) . ?
N2A C2A 1.348(4) . ?
N2A C1A 1.349(4) . ?
N3A C3A 1.336(3) . ?
N3A C2A 1.349(4) . ?
N4A C1A 1.367(4) . ?
N4A P1A 1.585(3) . ?
N5A C2A 1.362(4) . ?
N5A P2A 1.592(3) . ?
N6A C3A 1.377(3) . ?
N6A P3A 1.585(3) . ?
P1A C16A 1.8130(14) . ?
P1A C10A 1.8165(12) . ?
P1A C4A 1.8264(13) . ?
P2A C22A 1.8008(13) . ?
P2A C34A 1.8086(13) . ?
P2A C28A 1.8222(12) . ?
P3A C52A 1.7989(12) . ?
P3A C46A 1.8107(13) . ?
P3A C40A 1.8399(13) . ?
C4A C5A 1.39 . ?
C4A C9A 1.39 . ?
C5A C6A 1.39 . ?
C6A C7A 1.39 . ?
C7A C8A 1.39 . ?
C8A C9A 1.39 . ?
C10A C11A 1.39 . ?
C10A C15A 1.39 . ?
C11A C12A 1.39 . ?
C12A C13A 1.39 . ?
C13A C14A 1.39 . ?
C14A C15A 1.39 . ?
C16A C21A 1.39 . ?
C16A C17A 1.39 . ?
C17A C18A 1.39 . ?
C18A C19A 1.39 . ?
C19A C20A 1.39 . ?
C20A C21A 1.39 . ?
C22A C23A 1.39 . ?
C22A C27A 1.39 . ?
C23A C24A 1.39 . ?
C24A C25A 1.39 . ?
C25A C26A 1.39 . ?
C26A C27A 1.39 . ?
C28A C29A 1.39 . ?
C28A C33A 1.39 . ?
C29A C30A 1.39 . ?
C30A C31A 1.39 . ?
C31A C32A 1.39 . ?
C32A C33A 1.39 . ?
C34A C39A 1.39 . ?
C34A C35A 1.39 . ?
C35A C36A 1.39 . ?
C36A C37A 1.39 . ?
C37A C38A 1.39 . ?
C38A C39A 1.39 . ?
C40A C45A 1.39 . ?
C40A C41A 1.39 . ?
C41A C42A 1.39 . ?
C42A C43A 1.39 . ?
C43A C44A 1.39 . ?
C44A C45A 1.39 . ?
C46A C47A 1.39 . ?
C46A C51A 1.39 . ?
C47A C48A 1.39 . ?
C48A C49A 1.39 . ?
C49A C50A 1.39 . ?
C50A C51A 1.39 . ?
C52A C53A 1.39 . ?
C52A C57A 1.39 . ?
C53A C54A 1.39 . ?
C54A C55A 1.39 . ?
C55A C56A 1.39 . ?
C56A C57A 1.39 . ?
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
C1 N4 P1 C16 75.5(3) . . . . ?
C1 N4 P1 C4 -169.7(3) . . . . ?
C1 N4 P1 C10 -54.5(3) . . . . ?
C2 N5 P2 C22 -176.6(3) . . . . ?
C2 N5 P2 C34 71.3(3) . . . . ?
C2 N5 P2 C28 -57.9(3) . . . . ?
C3 N6 P3 C46 174.1(2) . . . . ?
C3 N6 P3 C52 56.7(2) . . . . ?
C3 N6 P3 C40 -70.8(2) . . . . ?
C3 N1 C1 N2 2.0(5) . . . . ?
C3 N1 C1 N4 -176.7(3) . . . . ?
C2 N2 C1 N1 -5.7(5) . . . . ?
C2 N2 C1 N4 172.9(3) . . . . ?
P1 N4 C1 N1 173.9(3) . . . . ?
P1 N4 C1 N2 -4.8(5) . . . . ?
C1 N2 C2 N5 -173.9(3) . . . . ?
C1 N2 C2 N3 5.7(5) . . . . ?
P2 N5 C2 N2 171.5(3) . . . . ?
P2 N5 C2 N3 -8.1(5) . . . . ?
C3 N3 C2 N2 -1.9(5) . . . . ?
C3 N3 C2 N5 177.7(3) . . . . ?
C2 N3 C3 N1 -2.5(4) . . . . ?
C2 N3 C3 N6 178.8(3) . . . . ?
C1 N1 C3 N3 2.4(4) . . . . ?
C1 N1 C3 N6 -178.8(3) . . . . ?
P3 N6 C3 N3 -164.5(2) . . . . ?
P3 N6 C3 N1 16.7(3) . . . . ?
N4 P1 C4 C9 4.97(14) . . . . ?
C16 P1 C4 C9 125.5 . . . . ?
C10 P1 C4 C9 -119.7 . . . . ?
N4 P1 C4 C5 178.53(12) . . . . ?
C16 P1 C4 C5 -60.93(6) . . . . ?
C10 P1 C4 C5 53.86(6) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
P1 C4 C5 C6 -173.6 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
P1 C4 C9 C8 173.5 . . . . ?
N4 P1 C10 C11 89.75(14) . . . . ?
C16 P1 C10 C11 -42.42(7) . . . . ?
C4 P1 C10 C11 -154.7 . . . . ?
N4 P1 C10 C15 -83.75(14) . . . . ?
C16 P1 C10 C15 144.1 . . . . ?
C4 P1 C10 C15 31.82(6) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
P1 C10 C11 C12 -173.4 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
P1 C10 C15 C14 173.6 . . . . ?
N4 P1 C16 C17 -166.72(12) . . . . ?
C4 P1 C16 C17 78.95(6) . . . . ?
C10 P1 C16 C17 -32.35(7) . . . . ?
N4 P1 C16 C21 17.16(13) . . . . ?
C4 P1 C16 C21 -97.2 . . . . ?
C10 P1 C16 C21 151.5 . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
P1 C16 C17 C18 -176.1 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
P1 C16 C21 C20 176.2 . . . . ?
N5 P2 C22 C27 -171.07(12) . . . . ?
C34 P2 C22 C27 -47.55(7) . . . . ?
C28 P2 C22 C27 63.49(7) . . . . ?
N5 P2 C22 C23 8.53(14) . . . . ?
C34 P2 C22 C23 132.1 . . . . ?
C28 P2 C22 C23 -116.9 . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
P2 C22 C23 C24 -179.6 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
P2 C22 C27 C26 179.6 . . . . ?
N5 P2 C28 C29 -105.54(13) . . . . ?
C22 P2 C28 C29 11.48(7) . . . . ?
C34 P2 C28 C29 119.7 . . . . ?
N5 P2 C28 C33 69.83(14) . . . . ?
C22 P2 C28 C33 -173.2 . . . . ?
C34 P2 C28 C33 -64.89(6) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
P2 C28 C29 C30 175.3 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
P2 C28 C33 C32 -175.4 . . . . ?
N5 P2 C34 C35 40.86(14) . . . . ?
C22 P2 C34 C35 -72.57(6) . . . . ?
C28 P2 C34 C35 175.2 . . . . ?
N5 P2 C34 C39 -142.99(13) . . . . ?
C22 P2 C34 C39 103.6 . . . . ?
C28 P2 C34 C39 -8.64(7) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
P2 C34 C35 C36 176.3 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
P2 C34 C39 C38 -176.0 . . . . ?
N6 P3 C40 C45 177.57(12) . . . . ?
C46 P3 C40 C45 -66.78(6) . . . . ?
C52 P3 C40 C45 47.36(6) . . . . ?
N6 P3 C40 C41 -2.88(13) . . . . ?
C46 P3 C40 C41 112.8 . . . . ?
C52 P3 C40 C41 -133.1 . . . . ?
C45 C40 C41 C42 0.0 . . . . ?
P3 C40 C41 C42 -179.6 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C41 C40 C45 C44 0.0 . . . . ?
P3 C40 C45 C44 179.6 . . . . ?
N6 P3 C46 C51 -157.78(12) . . . . ?
C52 P3 C46 C51 -35.97(7) . . . . ?
C40 P3 C46 C51 78.89(6) . . . . ?
N6 P3 C46 C47 25.03(14) . . . . ?
C52 P3 C46 C47 146.8 . . . . ?
C40 P3 C46 C47 -98.3 . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
P3 C46 C47 C48 177.2 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
P3 C46 C51 C50 -177.1 . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
N6 P3 C52 C57 -97.23(13) . . . . ?
C46 P3 C52 C57 146.6 . . . . ?
C40 P3 C52 C57 34.38(7) . . . . ?
N6 P3 C52 C53 75.86(13) . . . . ?
C46 P3 C52 C53 -40.30(7) . . . . ?
C40 P3 C52 C53 -152.5 . . . . ?
C57 C52 C53 C54 0.0 . . . . ?
P3 C52 C53 C54 -173.1 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C53 C52 C57 C56 0.0 . . . . ?
P3 C52 C57 C56 173.0 . . . . ?
C55 C56 C57 C52 0.0 . . . . ?
C1A N4A P1A C16A -50.0(4) . . . . ?
C1A N4A P1A C10A -164.6(3) . . . . ?
C1A N4A P1A C4A 78.6(3) . . . . ?
C2A N5A P2A C22A 56.7(3) . . . . ?
C2A N5A P2A C34A -73.2(3) . . . . ?
C2A N5A P2A C28A 171.9(3) . . . . ?
C3A N6A P3A C52A 177.8(2) . . . . ?
C3A N6A P3A C46A -66.9(3) . . . . ?
C3A N6A P3A C40A 62.2(3) . . . . ?
C2A N2A C1A N1A -0.8(6) . . . . ?
C2A N2A C1A N4A -178.7(3) . . . . ?
C3A N1A C1A N2A 1.4(5) . . . . ?
C3A N1A C1A N4A 179.4(3) . . . . ?
P1A N4A C1A N2A -18.3(5) . . . . ?
P1A N4A C1A N1A 163.6(3) . . . . ?
C1A N2A C2A N5A 173.7(3) . . . . ?
C1A N2A C2A N3A -3.7(6) . . . . ?
P2A N5A C2A N2A -174.1(3) . . . . ?
P2A N5A C2A N3A 3.5(5) . . . . ?
C3A N3A C2A N2A 7.0(5) . . . . ?
C3A N3A C2A N5A -170.4(3) . . . . ?
C2A N3A C3A N1A -6.4(4) . . . . ?
C2A N3A C3A N6A 174.0(3) . . . . ?
C1A N1A C3A N3A 2.5(4) . . . . ?
C1A N1A C3A N6A -177.9(3) . . . . ?
P3A N6A C3A N3A -173.6(2) . . . . ?
P3A N6A C3A N1A 6.7(4) . . . . ?
N4A P1A C4A C5A 149.10(12) . . . . ?
C16A P1A C4A C5A -80.21(6) . . . . ?
C10A P1A C4A C5A 31.60(7) . . . . ?
N4A P1A C4A C9A -28.62(14) . . . . ?
C16A P1A C4A C9A 102.07(6) . . . . ?
C10A P1A C4A C9A -146.1 . . . . ?
C9A C4A C5A C6A 0.0 . . . . ?
P1A C4A C5A C6A -177.7 . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C4A 0.0 . . . . ?
C5A C4A C9A C8A 0.0 . . . . ?
P1A C4A C9A C8A 177.8 . . . . ?
N4A P1A C10A C11A -36.54(15) . . . . ?
C16A P1A C10A C11A -157.0 . . . . ?
C4A P1A C10A C11A 88.07(6) . . . . ?
N4A P1A C10A C15A 142.07(14) . . . . ?
C16A P1A C10A C15A 21.65(7) . . . . ?
C4A P1A C10A C15A -93.32(6) . . . . ?
C15A C10A C11A C12A 0.0 . . . . ?
P1A C10A C11A C12A 178.6 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C10A 0.0 . . . . ?
C11A C10A C15A C14A 0.0 . . . . ?
P1A C10A C15A C14A -178.6 . . . . ?
N4A P1A C16A C21A -35.67(14) . . . . ?
C10A P1A C16A C21A 79.83(6) . . . . ?
C4A P1A C16A C21A -168.2 . . . . ?
N4A P1A C16A C17A 145.55(13) . . . . ?
C10A P1A C16A C17A -98.94(6) . . . . ?
C4A P1A C16A C17A 12.98(8) . . . . ?
C21A C16A C17A C18A 0.0 . . . . ?
P1A C16A C17A C18A 178.7 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C17A C16A C21A C20A 0.0 . . . . ?
P1A C16A C21A C20A -178.8 . . . . ?
C19A C20A C21A C16A 0.0 . . . . ?
N5A P2A C22A C23A -90.21(14) . . . . ?
C34A P2A C22A C23A 42.11(7) . . . . ?
C28A P2A C22A C23A 153.4 . . . . ?
N5A P2A C22A C27A 83.85(14) . . . . ?
C34A P2A C22A C27A -143.8 . . . . ?
C28A P2A C22A C27A -32.54(6) . . . . ?
C27A C22A C23A C24A 0.0 . . . . ?
P2A C22A C23A C24A 174.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C23A C22A C27A C26A 0.0 . . . . ?
P2A C22A C27A C26A -174.1 . . . . ?
C25A C26A C27A C22A 0.0 . . . . ?
N5A P2A C28A C29A 0.81(14) . . . . ?
C22A P2A C28A C29A 125.3 . . . . ?
C34A P2A C28A C29A -120.4 . . . . ?
N5A P2A C28A C33A -176.81(13) . . . . ?
C22A P2A C28A C33A -52.31(7) . . . . ?
C34A P2A C28A C33A 61.99(6) . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
P2A C28A C29A C30A -177.6 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C28A 0.0 . . . . ?
C29A C28A C33A C32A 0.0 . . . . ?
P2A C28A C33A C32A 177.6 . . . . ?
N5A P2A C34A C39A 162.69(12) . . . . ?
C22A P2A C34A C39A 28.57(7) . . . . ?
C28A P2A C34A C39A -81.86(6) . . . . ?
N5A P2A C34A C35A -22.65(13) . . . . ?
C22A P2A C34A C35A -156.8 . . . . ?
C28A P2A C34A C35A 92.8 . . . . ?
C39A C34A C35A C36A 0.0 . . . . ?
P2A C34A C35A C36A -174.8 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C34A 0.0 . . . . ?
C35A C34A C39A C38A 0.0 . . . . ?
P2A C34A C39A C38A 174.5 . . . . ?
N6A P3A C40A C45A 108.80(13) . . . . ?
C52A P3A C40A C45A -6.54(7) . . . . ?
C46A P3A C40A C45A -117.9 . . . . ?
N6A P3A C40A C41A -68.39(14) . . . . ?
C52A P3A C40A C41A 176.3 . . . . ?
C46A P3A C40A C41A 64.90(6) . . . . ?
C45A C40A C41A C42A 0.0 . . . . ?
P3A C40A C41A C42A 177.2 . . . . ?
C40A C41A C42A C43A 0.0 . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A C40A 0.0 . . . . ?
C41A C40A C45A C44A 0.0 . . . . ?
P3A C40A C45A C44A -177.2 . . . . ?
N6A P3A C46A C47A 161.16(13) . . . . ?
C52A P3A C46A C47A -84.31(6) . . . . ?
C40A P3A C46A C47A 26.54(7) . . . . ?
N6A P3A C46A C51A -22.29(14) . . . . ?
C52A P3A C46A C51A 92.25(5) . . . . ?
C40A P3A C46A C51A -156.9 . . . . ?
C51A C46A C47A C48A 0.0 . . . . ?
P3A C46A C47A C48A 176.5 . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C47A C46A C51A C50A 0.0 . . . . ?
P3A C46A C51A C50A -176.6 . . . . ?
C49A C50A C51A C46A 0.0 . . . . ?
N6A P3A C52A C53A -35.98(14) . . . . ?
C46A P3A C52A C53A -158.6 . . . . ?
C40A P3A C52A C53A 89.09(5) . . . . ?
N6A P3A C52A C57A 146.12(13) . . . . ?
C46A P3A C52A C57A 23.51(7) . . . . ?
C40A P3A C52A C57A -88.80(6) . . . . ?
C57A C52A C53A C54A 0.0 . . . . ?
P3A C52A C53A C54A -177.9 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C57A 0.0 . . . . ?
C53A C52A C57A C56A 0.0 . . . . ?
P3A C52A C57A C56A 177.9 . . . . ?
C55A C56A C57A C52A 0.0 . . . . ?
