#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519593.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_1519593
loop_
_publ_author_name
'Yenilmez-Ciftci, Gonul'
'Shaw, Robert A.'
'Mayer, Thomas A.'
'Kilic, A.'
'Hursthouse, Michael B.'
'Davies, David B.'
'Coles, Simon J.'
_publ_section_title
;
 1,3,5,7,11-Pentaaza-2,4,6-triphospha spiro[5.5] undeca-1,3,5-triene-
 (1,4-butanediyl)bis[2,2,4,4-tetrapyrrollidine]
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              105
_journal_year                    2004
_chemical_formula_moiety         C42H54N18P6
_chemical_formula_sum            'C42 H54 N18 P6'
_chemical_formula_weight         996.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.599(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.586(10)
_cell_length_b                   9.660(2)
_cell_length_c                   18.449(5)
_cell_measurement_reflns_used    38071
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.91
_cell_volume                     5433(3)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.536
_diffrn_measured_fraction_theta_max 0.536
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '6 cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius KappaCCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1345
_diffrn_reflns_av_sigmaI/netI    0.2151
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11422
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         5717
_refine_ls_number_restraints     1323
_refine_ls_restrained_S_all      3.244
_refine_ls_R_factor_all          0.2750
_refine_ls_R_factor_gt           0.1405
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0439P)²+22.2230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2593
_refine_ls_wR_factor_ref         0.3149
_reflns_number_gt                2341
_reflns_number_total             5717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-142.cif
_cod_data_source_block           03src0086
_cod_depositor_comments
;
Citation :
Yenilmez-Ciftci, Gonul and Shaw, Robert A and Mayer, Thomas A. and 
Kilic, A. and Hursthouse, Michael B. and Davies, David B. and 
Coles, Simon J. (2004) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/142)

More at:
http://ecrystals.chem.soton.ac.uk/105/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519593
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3396(18) -0.083(7) -0.120(3) 0.101(4) Uani 1 1 d U . .
H1 H 0.3545 -0.0062 -0.1390 0.122 Uiso 1 1 calc R . .
C2 C 0.310(2) -0.178(11) -0.160(4) 0.156(4) Uani 1 1 d U . .
H2 H 0.3049 -0.1821 -0.2118 0.187 Uiso 1 1 calc R . .
C3 C 0.290(3) -0.261(11) -0.112(4) 0.173(4) Uani 1 1 d U . .
H3 H 0.2680 -0.3285 -0.1251 0.208 Uiso 1 1 calc R . .
C4 C 0.307(2) -0.231(10) -0.041(4) 0.138(4) Uani 1 1 d U . .
H4 H 0.2969 -0.2692 0.0022 0.165 Uiso 1 1 calc R . .
C5 C 0.407(2) -0.258(10) 0.073(4) 0.121(4) Uani 1 1 d U . .
H5 H 0.4182 -0.2741 0.0274 0.146 Uiso 1 1 calc R . .
C6 C 0.421(2) -0.330(11) 0.139(4) 0.153(4) Uani 1 1 d U . .
H6 H 0.4395 -0.4080 0.1460 0.184 Uiso 1 1 calc R . .
C7 C 0.398(2) -0.247(10) 0.193(4) 0.126(4) Uani 1 1 d U . .
H7 H 0.4024 -0.2610 0.2443 0.151 Uiso 1 1 calc R . .
C8 C 0.369(2) -0.147(10) 0.162(3) 0.117(4) Uani 1 1 d U . .
H8 H 0.3501 -0.0866 0.1860 0.140 Uiso 1 1 calc R . .
C9 C 0.4037(18) 0.260(7) -0.120(3) 0.081(4) Uani 1 1 d U . .
H9 H 0.3903 0.1756 -0.1360 0.098 Uiso 1 1 calc R . .
C10 C 0.405(3) 0.386(12) -0.162(5) 0.193(4) Uani 1 1 d U . .
H10 H 0.3958 0.3991 -0.2116 0.231 Uiso 1 1 calc R . .
C11 C 0.4221(15) 0.488(7) -0.110(3) 0.070(4) Uani 1 1 d U . .
H11 H 0.4217 0.5850 -0.1200 0.084 Uiso 1 1 calc R . .
C12 C 0.440(2) 0.430(9) -0.043(4) 0.100(4) Uani 1 1 d U . .
H12 H 0.4566 0.4752 -0.0039 0.120 Uiso 1 1 calc R . .
C13 C 0.4548(18) 0.218(9) 0.156(3) 0.091(4) Uani 1 1 d U . .
H13 H 0.4323 0.2510 0.1839 0.110 Uiso 1 1 calc R . .
C14 C 0.498(3) 0.149(14) 0.183(5) 0.223(4) Uani 1 1 d U . .
H14 H 0.5069 0.1330 0.2324 0.268 Uiso 1 1 calc R . .
C15 C 0.521(3) 0.112(13) 0.125(5) 0.196(4) Uani 1 1 d U . .
H15 H 0.5475 0.0601 0.1282 0.235 Uiso 1 1 calc R . .
C16 C 0.4988(19) 0.165(11) 0.059(4) 0.140(4) Uani 1 1 d U . .
H16 H 0.5090 0.1630 0.0119 0.169 Uiso 1 1 calc R . .
C17 C 0.3193(16) 0.369(8) 0.196(3) 0.068(4) Uani 1 1 d U . .
H17A H 0.3472 0.4178 0.1910 0.082 Uiso 1 1 calc R . .
H17B H 0.3145 0.3657 0.2489 0.082 Uiso 1 1 calc R . .
C18 C 0.2825(15) 0.445(8) 0.156(3) 0.064(4) Uani 1 1 d U . .
H18A H 0.2543 0.4023 0.1672 0.076 Uiso 1 1 calc R . .
H18B H 0.2825 0.5419 0.1729 0.076 Uiso 1 1 calc R . .
C19 C 0.2858(16) 0.442(8) 0.075(3) 0.067(4) Uani 1 1 d U . .
H19A H 0.2606 0.4938 0.0518 0.081 Uiso 1 1 calc R . .
H19B H 0.3128 0.4920 0.0646 0.081 Uiso 1 1 calc R . .
C20 C 0.2868(14) 0.316(7) -0.036(3) 0.057(3) Uani 1 1 d U . .
H20A H 0.2977 0.2272 -0.0550 0.068 Uiso 1 1 calc R . .
H20B H 0.3082 0.3884 -0.0466 0.068 Uiso 1 1 calc R . .
C21 C 0.2426(15) 0.350(8) -0.078(3) 0.071(4) Uani 1 1 d U . .
H21A H 0.2209 0.2775 -0.0685 0.086 Uiso 1 1 calc R . .
H21B H 0.2317 0.4393 -0.0608 0.086 Uiso 1 1 calc R . .
C22 C 0.2469(15) 0.359(7) -0.159(3) 0.062(4) Uani 1 1 d U . .
H22A H 0.2551 0.2661 -0.1767 0.074 Uiso 1 1 calc R . .
H22B H 0.2711 0.4229 -0.1677 0.074 Uiso 1 1 calc R . .
C23 C 0.2057(15) 0.407(8) -0.204(3) 0.063(4) Uani 1 1 d U . .
H23A H 0.1822 0.3375 -0.2005 0.076 Uiso 1 1 calc R . .
H23B H 0.1955 0.4953 -0.1839 0.076 Uiso 1 1 calc R . .
C24 C 0.2210(15) 0.573(8) -0.295(3) 0.075(4) Uani 1 1 d U . .
H24A H 0.2431 0.6090 -0.2571 0.090 Uiso 1 1 calc R . .
H24B H 0.1934 0.6240 -0.2898 0.090 Uiso 1 1 calc R . .
C25 C 0.2365(15) 0.604(8) -0.368(3) 0.064(4) Uani 1 1 d U . .
H25A H 0.2372 0.7050 -0.3758 0.077 Uiso 1 1 calc R . .
H25B H 0.2667 0.5680 -0.3706 0.077 Uiso 1 1 calc R . .
C26 C 0.2069(15) 0.538(7) -0.429(3) 0.062(4) Uani 1 1 d U . .
H26A H 0.1785 0.5875 -0.4330 0.074 Uiso 1 1 calc R . .
H26B H 0.2205 0.5501 -0.4755 0.074 Uiso 1 1 calc R . .
C27 C 0.0585(16) 0.390(7) -0.209(3) 0.075(4) Uani 1 1 d U . .
H27 H 0.0747 0.3166 -0.1848 0.090 Uiso 1 1 calc R . .
C28 C 0.034(3) 0.504(11) -0.174(4) 0.141(4) Uani 1 1 d U . .
H28 H 0.0233 0.5024 -0.1272 0.169 Uiso 1 1 calc R . .
C29 C 0.029(3) 0.617(12) -0.225(4) 0.170(4) Uani 1 1 d U . .
H29 H 0.0225 0.7103 -0.2146 0.204 Uiso 1 1 calc R . .
C30 C 0.0379(15) 0.557(8) -0.296(3) 0.068(4) Uani 1 1 d U . .
H30 H 0.0347 0.6038 -0.3412 0.082 Uiso 1 1 calc R . .
C31 C 0.0804(16) 0.392(8) -0.487(3) 0.070(4) Uani 1 1 d U . .
H31 H 0.1056 0.4462 -0.4932 0.084 Uiso 1 1 calc R . .
C32 C 0.056(2) 0.310(10) -0.542(3) 0.155(4) Uani 1 1 d U . .
H32 H 0.0648 0.2866 -0.5883 0.186 Uiso 1 1 calc R . .
C33 C 0.014(2) 0.269(11) -0.513(4) 0.155(4) Uani 1 1 d U . .
H33 H -0.0110 0.2336 -0.5413 0.186 Uiso 1 1 calc R . .
C34 C 0.0175(17) 0.292(8) -0.438(3) 0.083(4) Uani 1 1 d U . .
H34 H -0.0025 0.2617 -0.4044 0.100 Uiso 1 1 calc R . .
C35 C 0.1547(19) 0.017(9) -0.453(3) 0.111(4) Uani 1 1 d U . .
H35 H 0.1712 0.0966 -0.4642 0.133 Uiso 1 1 calc R . .
C36 C 0.145(2) -0.097(10) -0.501(4) 0.126(4) Uani 1 1 d U . .
H36 H 0.1604 -0.1241 -0.5417 0.151 Uiso 1 1 calc R . .
C37 C 0.106(2) -0.166(11) -0.472(4) 0.131(4) Uani 1 1 d U . .
H37 H 0.0866 -0.2298 -0.4970 0.157 Uiso 1 1 calc R . .
C38 C 0.102(2) -0.119(11) -0.401(4) 0.175(4) Uani 1 1 d U . .
H38 H 0.0829 -0.1532 -0.3679 0.210 Uiso 1 1 calc R . .
C39 C 0.176(3) -0.077(11) -0.230(5) 0.177(4) Uani 1 1 d U . .
H39 H 0.2011 -0.0873 -0.2570 0.212 Uiso 1 1 calc R . .
C40 C 0.169(3) -0.143(12) -0.163(5) 0.217(4) Uani 1 1 d U . .
H40 H 0.1841 -0.2210 -0.1423 0.261 Uiso 1 1 calc R . .
C41 C 0.135(3) -0.072(11) -0.133(5) 0.174(4) Uani 1 1 d U . .
H41 H 0.1260 -0.0868 -0.0854 0.209 Uiso 1 1 calc R . .
C42 C 0.115(2) 0.028(11) -0.184(4) 0.169(4) Uani 1 1 d U . .
H42 H 0.0928 0.0920 -0.1765 0.202 Uiso 1 1 calc R . .
N1 N 0.3218(11) 0.053(6) 0.056(2) 0.062(12) Uani 1 1 d U . .
N2 N 0.4011(11) 0.047(6) 0.000(2) 0.062(13) Uani 1 1 d U . .
N3 N 0.3738(11) 0.285(6) 0.066(2) 0.061(14) Uani 1 1 d U . .
N4 N 0.3219(12) 0.229(6) 0.168(2) 0.058(13) Uani 1 1 d U . .
H4N H 0.3200 0.1562 0.1970 0.069 Uiso 1 1 calc R . .
N5 N 0.2867(10) 0.303(6) 0.0421(19) 0.057(12) Uani 1 1 d U . .
N6 N 0.3414(13) -0.131(7) -0.046(2) 0.071(15) Uani 1 1 d U . .
N7 N 0.3732(14) -0.158(7) 0.086(2) 0.088(14) Uani 1 1 d U . .
N8 N 0.4262(14) 0.282(7) -0.049(2) 0.076(13) Uani 1 1 d U . .
N9 N 0.4557(12) 0.223(7) 0.081(2) 0.080(18) Uani 1 1 d U . .
N10 N 0.1314(10) 0.429(6) -0.342(2) 0.054(13) Uani 1 1 d U . .
N11 N 0.0905(11) 0.184(6) -0.318(2) 0.060(12) Uani 1 1 d U . .
N12 N 0.1793(11) 0.194(6) -0.324(2) 0.053(3) Uani 1 1 d U . .
N13 N 0.2135(11) 0.427(6) -0.279(2) 0.060(12) Uani 1 1 d U . .
N14 N 0.1989(11) 0.392(6) -0.418(2) 0.052(12) Uani 1 1 d U . .
H14N H 0.2049 0.3276 -0.4496 0.063 Uiso 1 1 calc R . .
N15 N 0.0522(11) 0.414(6) -0.284(2) 0.061(12) Uani 1 1 d U . .
N16 N 0.0583(10) 0.373(6) -0.420(2) 0.057(15) Uani 1 1 d U . .
N17 N 0.1353(14) -0.007(7) -0.387(2) 0.075(3) Uani 1 1 d U . .
N18 N 0.1386(14) 0.007(7) -0.248(3) 0.079(3) Uani 1 1 d U . .
P1 P 0.3286(4) 0.210(2) 0.0798(7) 0.052(6) Uani 1 1 d U . .
P2 P 0.3601(4) -0.034(2) 0.0248(8) 0.062(6) Uani 1 1 d U . .
P3 P 0.4116(4) 0.205(2) 0.0246(8) 0.056(6) Uani 1 1 d U . .
P4 P 0.1774(4) 0.356(2) -0.3402(7) 0.047(5) Uani 1 1 d U . .
P5 P 0.0862(4) 0.347(2) -0.3410(7) 0.052(6) Uani 1 1 d U . .
P6 P 0.1354(4) 0.106(2) -0.3206(8) 0.060(6) Uani 1 1 d 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
N6 C1 C2 105(6) . .
N6 C1 H1 127.5 . .
C2 C1 H1 127.6 . .
C3 C2 C1 109(7) . .
C3 C2 H2 125.3 . .
C1 C2 H2 125.3 . .
C2 C3 C4 110(8) . .
C2 C3 H3 125.2 . .
C4 C3 H3 125.2 . .
C3 C4 N6 108(7) . .
C3 C4 H4 126.2 . .
N6 C4 H4 126.3 . .
C6 C5 N7 111(6) . .
C6 C5 H5 124.5 . .
N7 C5 H5 124.6 . .
C5 C6 C7 101(7) . .
C5 C6 H6 129.7 . .
C7 C6 H6 129.7 . .
C8 C7 C6 114(6) . .
C8 C7 H7 123.1 . .
C6 C7 H7 123.0 . .
C7 C8 N7 104(6) . .
C7 C8 H8 127.8 . .
N7 C8 H8 127.8 . .
N8 C9 C10 109(6) . .
N8 C9 H9 125.3 . .
C10 C9 H9 125.4 . .
C11 C10 C9 104(7) . .
C11 C10 H10 127.8 . .
C9 C10 H10 127.8 . .
C10 C11 C12 113(7) . .
C10 C11 H11 123.2 . .
C12 C11 H11 123.3 . .
C11 C12 N8 103(6) . .
C11 C12 H12 128.5 . .
N8 C12 H12 128.5 . .
N9 C13 C14 105(6) . .
N9 C13 H13 127.5 . .
C14 C13 H13 127.5 . .
C15 C14 C13 110(7) . .
C15 C14 H14 124.9 . .
C13 C14 H14 124.8 . .
C14 C15 C16 109(8) . .
C14 C15 H15 125.6 . .
C16 C15 H15 125.6 . .
C15 C16 N9 106(6) . .
C15 C16 H16 127.1 . .
N9 C16 H16 127.0 . .
N4 C17 C18 110(5) . .
N4 C17 H17A 109.7 . .
C18 C17 H17A 109.7 . .
N4 C17 H17B 109.7 . .
C18 C17 H17B 109.7 . .
H17A C17 H17B 108.2 . .
C19 C18 C17 112(5) . .
C19 C18 H18A 109.2 . .
C17 C18 H18A 109.1 . .
C19 C18 H18B 109.1 . .
C17 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
N5 C19 C18 116(6) . .
N5 C19 H19A 108.4 . .
C18 C19 H19A 108.4 . .
N5 C19 H19B 108.4 . .
C18 C19 H19B 108.3 . .
H19A C19 H19B 107.4 . .
N5 C20 C21 117(4) . .
N5 C20 H20A 108.1 . .
C21 C20 H20A 108.1 . .
N5 C20 H20B 108.2 . .
C21 C20 H20B 108.1 . .
H20A C20 H20B 107.3 . .
C22 C21 C20 112(4) . .
C22 C21 H21A 109.3 . .
C20 C21 H21A 109.3 . .
C22 C21 H21B 109.3 . .
C20 C21 H21B 109.3 . .
H21A C21 H21B 107.9 . .
C21 C22 C23 115(4) . .
C21 C22 H22A 108.5 . .
C23 C22 H22A 108.5 . .
C21 C22 H22B 108.6 . .
C23 C22 H22B 108.5 . .
H22A C22 H22B 107.5 . .
N13 C23 C22 112(4) . .
N13 C23 H23A 109.3 . .
C22 C23 H23A 109.3 . .
N13 C23 H23B 109.2 . .
C22 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
N13 C24 C25 115(5) . .
N13 C24 H24A 108.4 . .
C25 C24 H24A 108.5 . .
N13 C24 H24B 108.4 . .
C25 C24 H24B 108.4 . .
H24A C24 H24B 107.5 . .
C26 C25 C24 112(5) . .
C26 C25 H25A 109.3 . .
C24 C25 H25A 109.2 . .
C26 C25 H25B 109.3 . .
C24 C25 H25B 109.3 . .
H25A C25 H25B 107.9 . .
N14 C26 C25 114(5) . .
N14 C26 H26A 108.8 . .
C25 C26 H26A 108.8 . .
N14 C26 H26B 108.9 . .
C25 C26 H26B 108.9 . .
H26A C26 H26B 107.7 . .
N15 C27 C28 105(5) . .
N15 C27 H27 127.4 . .
C28 C27 H27 127.4 . .
C29 C28 C27 108(7) . .
C29 C28 H28 126.0 . .
C27 C28 H28 126.1 . .
C28 C29 C30 106(9) . .
C28 C29 H29 127.2 . .
C30 C29 H29 127.1 . .
C29 C30 N15 108(6) . .
C29 C30 H30 125.8 . .
N15 C30 H30 125.9 . .
C32 C31 N16 106(5) . .
C32 C31 H31 127.1 . .
N16 C31 H31 127.1 . .
C33 C32 C31 108(6) . .
C33 C32 H32 125.8 . .
C31 C32 H32 125.8 . .
C34 C33 C32 108(6) . .
C34 C33 H33 126.0 . .
C32 C33 H33 125.9 . .
C33 C34 N16 107(5) . .
C33 C34 H34 126.2 . .
N16 C34 H34 126.3 . .
N17 C35 C36 109(7) . .
N17 C35 H35 125.5 . .
C36 C35 H35 125.6 . .
C35 C36 C37 104(6) . .
C35 C36 H36 127.8 . .
C37 C36 H36 128.0 . .
C38 C37 C36 108(7) . .
C38 C37 H37 126.0 . .
C36 C37 H37 125.7 . .
C37 C38 N17 107(6) . .
C37 C38 H38 126.3 . .
N17 C38 H38 126.4 . .
N18 C39 C40 106(7) . .
N18 C39 H39 126.8 . .
C40 C39 H39 126.9 . .
C41 C40 C39 107(9) . .
C41 C40 H40 126.3 . .
C39 C40 H40 126.3 . .
C40 C41 C42 111(8) . .
C40 C41 H41 124.6 . .
C42 C41 H41 124.7 . .
C41 C42 N18 104(7) . .
C41 C42 H42 128.0 . .
N18 C42 H42 128.1 . .
P2 N1 P1 121(3) . .
P2 N2 P3 122(3) . .
P1 N3 P3 121(4) . .
C17 N4 P1 118(4) . .
C17 N4 H4N 121.2 . .
P1 N4 H4N 121.2 . .
C20 N5 C19 110(5) . .
C20 N5 P1 113(3) . .
C19 N5 P1 111(3) . .
C1 N6 C4 107(5) . .
C1 N6 P2 123(5) . .
C4 N6 P2 123(4) . .
C8 N7 C5 109(6) . .
C8 N7 P2 125(6) . .
C5 N7 P2 121(4) . .
C9 N8 C12 109(5) . .
C9 N8 P3 123(4) . .
C12 N8 P3 118(4) . .
C13 N9 C16 109(5) . .
C13 N9 P3 123(4) . .
C16 N9 P3 119(4) . .
P4 N10 P5 123(4) . .
P6 N11 P5 120(3) . .
P6 N12 P4 121(3) . .
C23 N13 C24 111(5) . .
C23 N13 P4 116(4) . .
C24 N13 P4 112(3) . .
C26 N14 P4 114(4) . .
C26 N14 H14N 123.0 . .
P4 N14 H14N 123.0 . .
C27 N15 C30 108(5) . .
C27 N15 P5 121(4) . .
C30 N15 P5 118(4) . .
C31 N16 C34 108(4) . .
C31 N16 P5 122(3) . .
C34 N16 P5 119(4) . .
C35 N17 C38 107(5) . .
C35 N17 P6 124(5) . .
C38 N17 P6 125(4) . .
C39 N18 C42 109(6) . .
C39 N18 P6 121(5) . .
C42 N18 P6 126(6) . .
N3 P1 N1 119(3) . .
N3 P1 N4 106(2) . .
N1 P1 N4 111(3) . .
N3 P1 N5 109(3) . .
N1 P1 N5 109(2) . .
N4 P1 N5 101(2) . .
N2 P2 N1 118(3) . .
N2 P2 N6 107(2) . .
N1 P2 N6 111(2) . .
N2 P2 N7 113(2) . .
N1 P2 N7 106(3) . .
N6 P2 N7 100(3) . .
N2 P3 N3 116(2) . .
N2 P3 N9 114(3) . .
N3 P3 N9 103(2) . .
N2 P3 N8 105(3) . .
N3 P3 N8 115(3) . .
N9 P3 N8 102(2) . .
N10 P4 N12 118(2) . .
N10 P4 N13 112(3) . .
N12 P4 N13 106(3) . .
N10 P4 N14 107(2) . .
N12 P4 N14 111(3) . .
N13 P4 N14 102(2) . .
N10 P5 N11 116(2) . .
N10 P5 N16 107(2) . .
N11 P5 N16 114(3) . .
N10 P5 N15 114(3) . .
N11 P5 N15 105(3) . .
N16 P5 N15 101(2) . .
N11 P6 N12 119(3) . .
N11 P6 N18 104(2) . .
N12 P6 N18 111(2) . .
N11 P6 N17 113(2) . .
N12 P6 N17 106(2) . .
N18 P6 N17 102(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N6 1.45(7) .
C1 C2 1.45(10) .
C1 H1 0.9500 .
C2 C3 1.38(12) .
C2 H2 0.9500 .
C3 C4 1.40(11) .
C3 H3 0.9500 .
C4 N6 1.45(9) .
C4 H4 0.9500 .
C5 C6 1.43(11) .
C5 N7 1.45(10) .
C5 H5 0.9500 .
C6 C7 1.50(11) .
C6 H6 0.9500 .
C7 C8 1.40(11) .
C7 H7 0.9500 .
C8 N7 1.43(7) .
C8 H8 0.9500 .
C9 N8 1.44(7) .
C9 C10 1.45(12) .
C9 H9 0.9500 .
C10 C11 1.44(11) .
C10 H10 0.9500 .
C11 C12 1.43(9) .
C11 H11 0.9500 .
C12 N8 1.50(10) .
C12 H12 0.9500 .
C13 N9 1.39(7) .
C13 C14 1.52(11) .
C13 H13 0.9500 .
C14 C15 1.38(13) .
C14 H14 0.9500 .
C15 C16 1.44(12) .
C15 H15 0.9500 .
C16 N9 1.52(8) .
C16 H16 0.9500 .
C17 N4 1.45(9) .
C17 C18 1.49(8) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.50(7) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 N5 1.48(9) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 N5 1.45(6) .
C20 C21 1.54(6) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.51(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.53(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 N13 1.44(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N13 1.46(9) .
C24 C25 1.51(7) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.52(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 N14 1.45(8) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 N15 1.41(6) .
C27 C28 1.51(11) .
C27 H27 0.9500 .
C28 C29 1.43(13) .
C28 H28 0.9500 .
C29 C30 1.47(10) .
C29 H29 0.9500 .
C30 N15 1.46(9) .
C30 H30 0.9500 .
C31 C32 1.45(9) .
C31 N16 1.47(6) .
C31 H31 0.9500 .
C32 C33 1.47(10) .
C32 H32 0.9500 .
C33 C34 1.41(9) .
C33 H33 0.9500 .
C34 N16 1.49(7) .
C34 H34 0.9500 .
C35 N17 1.42(8) .
C35 C36 1.42(11) .
C35 H35 0.9500 .
C36 C37 1.52(10) .
C36 H36 0.9500 .
C37 C38 1.39(11) .
C37 H37 0.9500 .
C38 N17 1.49(10) .
C38 H38 0.9500 .
C39 N18 1.43(10) .
C39 C40 1.43(12) .
C39 H39 0.9500 .
C40 C41 1.39(12) .
C40 H40 0.9500 .
C41 C42 1.44(12) .
C41 H41 0.9500 .
C42 N18 1.45(8) .
C42 H42 0.9500 .
N1 P2 1.58(5) .
N1 P1 1.59(6) .
N2 P2 1.57(5) .
N2 P3 1.61(6) .
N3 P1 1.60(4) .
N3 P3 1.63(5) .
N4 P1 1.67(4) .
N4 H4N 0.8800 .
N5 P1 1.67(4) .
N6 P2 1.66(5) .
N7 P2 1.67(6) .
N8 P3 1.64(5) .
N9 P3 1.64(4) .
N10 P4 1.58(4) .
N10 P5 1.60(4) .
N11 P6 1.57(4) .
N11 P5 1.63(6) .
N12 P6 1.60(5) .
N12 P4 1.59(6) .
N13 P4 1.66(4) .
N14 P4 1.66(4) .
N14 H14N 0.8800 .
N15 P5 1.66(4) .
N16 P5 1.65(4) .
N17 P6 1.65(6) .
N18 P6 1.64(6) .
