# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Harry R Allcock'
_publ_contact_author_email       HRA@CHEM.PSU.EDU

_publ_section_title              
;
Synthesis and Inclusion Behavior of Cyclotriphosphazene
Molecules with Asymmetric Spiro Rings.
;
loop_
_publ_author_name
'Harry R Allcock'
'Toshiki Fushimi'
'David Lee'
'Anne-Martine Sherbeck Jackson'
'Hemant Yennawar'

# Attachment 'asymmetricspirocylicphosphazene21.cif'

data_dkl5s
_database_code_depnum_ccdc_archive 'CCDC 757631'
#TrackingRef 'asymmetricspirocylicphosphazene21.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Phosphazene 2 with Benzene inclusion
;
_chemical_name_common            'Phosphazene 2 with Benzene inclusion'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C12 H27 N6 O3 P3), C6 H6'
_chemical_formula_sum            'C60 H120 N24 O12 P12'
_chemical_formula_weight         1741.44
_chemical_absolute_configuration ad

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   10.301(9)
_cell_length_b                   13.723(12)
_cell_length_c                   14.960(13)
_cell_angle_alpha                89.045(15)
_cell_angle_beta                 81.827(15)
_cell_angle_gamma                88.721(15)
_cell_volume                     2093(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    3205
_cell_measurement_theta_min      2.259
_cell_measurement_theta_max      26.244

_exptl_crystal_description       cubical
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            19196
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.1150
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         28.46
_reflns_number_total             16021
_reflns_number_gt                10351
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0991P)^2^+0.7099P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(12)
_refine_ls_number_reflns         16021
_refine_ls_number_parameters     985
_refine_ls_number_restraints     1692
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.2173
_refine_ls_wR_factor_gt          0.1964
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          2.465
_refine_ls_shift/su_mean         0.014

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 0.0534(11) 0.0733(7) 0.1006(7) 0.066(3) Uani 1 1 d U . .
H1A H 0.0735 0.0308 0.0474 0.080 Uiso 1 1 calc R . .
H1B H -0.0353 0.0580 0.1317 0.080 Uiso 1 1 calc R . .
C2 C 0.1545(8) 0.0569(6) 0.1642(6) 0.0479(19) Uani 1 1 d DU . .
H2 H 0.1219 0.0058 0.2099 0.057 Uiso 1 1 calc R . .
C3 C 0.2853(10) 0.0260(8) 0.1189(7) 0.085(3) Uani 1 1 d DU . .
H3A H 0.2703 -0.0060 0.0626 0.102 Uiso 1 1 calc R . .
H3B H 0.3323 0.0867 0.1002 0.102 Uiso 1 1 calc R . .
C4 C 0.3662(15) -0.0285(15) 0.1532(15) 0.256(14) Uani 1 1 d DU . .
H4A H 0.3427 -0.0304 0.2190 0.384 Uiso 1 1 calc R . .
H4B H 0.4547 -0.0028 0.1377 0.384 Uiso 1 1 calc R . .
H4C H 0.3640 -0.0945 0.1295 0.384 Uiso 1 1 calc R . .
C5 C 0.3571(9) 0.4923(8) -0.0452(6) 0.067(3) Uani 1 1 d U . .
H5A H 0.3489 0.5476 -0.0876 0.081 Uiso 1 1 calc R . .
H5B H 0.4076 0.4389 -0.0788 0.081 Uiso 1 1 calc R . .
C6 C 0.4286(8) 0.5251(6) 0.0341(6) 0.0476(19) Uani 1 1 d U . .
H6 H 0.5248 0.5104 0.0196 0.057 Uiso 1 1 calc R . .
C7 C 0.4066(7) 0.6320(6) 0.0559(7) 0.056(2) Uani 1 1 d U . .
H7A H 0.4346 0.6712 0.0007 0.067 Uiso 1 1 calc R . .
H7B H 0.3115 0.6445 0.0740 0.067 Uiso 1 1 calc R . .
C8 C 0.4786(9) 0.6653(7) 0.1295(7) 0.065(2) Uani 1 1 d U . .
H8A H 0.4468 0.6304 0.1857 0.097 Uiso 1 1 calc R . .
H8B H 0.4635 0.7355 0.1380 0.097 Uiso 1 1 calc R . .
H8C H 0.5727 0.6518 0.1129 0.097 Uiso 1 1 calc R . .
C9 C -0.2327(14) 0.5123(11) 0.2193(9) 0.122(5) Uani 1 1 d U . .
H9A H -0.3173 0.4785 0.2322 0.146 Uiso 1 1 calc R . .
H9B H -0.2486 0.5765 0.1914 0.146 Uiso 1 1 calc R . .
C10 C -0.1757(9) 0.5259(7) 0.3065(9) 0.083(3) Uani 1 1 d U . .
H10 H -0.1439 0.5940 0.3084 0.100 Uiso 1 1 calc R . .
C11 C -0.2796(14) 0.5109(16) 0.3791(10) 0.156(7) Uani 1 1 d U . .
H11A H -0.3622 0.5444 0.3682 0.187 Uiso 1 1 calc R . .
H11B H -0.2955 0.4409 0.3921 0.187 Uiso 1 1 calc R . .
C12 C -0.225(2) 0.553(2) 0.4436(17) 0.303(16) Uani 1 1 d U . .
H12A H -0.1868 0.6153 0.4206 0.454 Uiso 1 1 calc R . .
H12B H -0.1553 0.5104 0.4616 0.454 Uiso 1 1 calc R . .
H12C H -0.2914 0.5655 0.4960 0.454 Uiso 1 1 calc R . .
C13 C 0.6435(8) 0.2315(6) 0.2660(6) 0.0467(19) Uani 1 1 d U . .
H13A H 0.6507 0.1601 0.2757 0.056 Uiso 1 1 calc R . .
H13B H 0.7312 0.2596 0.2657 0.056 Uiso 1 1 calc R . .
C14 C 0.5937(7) 0.2536(6) 0.1769(5) 0.0416(17) Uani 1 1 d DU . .
H14 H 0.6228 0.3201 0.1555 0.050 Uiso 1 1 calc R . .
C15 C 0.6345(7) 0.1822(6) 0.1016(6) 0.0484(19) Uani 1 1 d DU . .
H15A H 0.7311 0.1829 0.0859 0.058 Uiso 1 1 calc R . .
H15B H 0.6101 0.1158 0.1238 0.058 Uiso 1 1 calc R . .
C16 C 0.5765(8) 0.2025(7) 0.0219(6) 0.056(2) Uani 1 1 d DU . .
H16A H 0.4809 0.1981 0.0359 0.084 Uiso 1 1 calc R . .
H16B H 0.6094 0.1551 -0.0246 0.084 Uiso 1 1 calc R . .
H16C H 0.5994 0.2684 -0.0004 0.084 Uiso 1 1 calc R . .
C17 C 0.2996(11) 0.6417(6) 0.4326(7) 0.065(3) Uani 1 1 d U . .
H17A H 0.3785 0.6790 0.4088 0.078 Uiso 1 1 calc R . .
H17B H 0.2645 0.6673 0.4929 0.078 Uiso 1 1 calc R . .
C18 C 0.1988(10) 0.6543(5) 0.3707(6) 0.052(2) Uani 1 1 d U . .
H18 H 0.1098 0.6443 0.4057 0.062 Uiso 1 1 calc R . .
C19 C 0.1992(10) 0.7499(6) 0.3206(6) 0.059(2) Uani 1 1 d U . .
H19A H 0.2889 0.7609 0.2890 0.071 Uiso 1 1 calc R . .
H19B H 0.1779 0.8025 0.3650 0.071 Uiso 1 1 calc R . .
C20 C 0.1046(11) 0.7576(6) 0.2525(7) 0.068(3) Uani 1 1 d U . .
H20A H 0.1307 0.7107 0.2042 0.102 Uiso 1 1 calc R . .
H20B H 0.1058 0.8237 0.2267 0.102 Uiso 1 1 calc R . .
H20C H 0.0160 0.7433 0.2822 0.102 Uiso 1 1 calc R . .
C21 C 0.0716(11) 0.2123(7) 0.5607(6) 0.066(2) Uani 1 1 d U . .
H21A H 0.0207 0.2497 0.6104 0.079 Uiso 1 1 calc R . .
H21B H 0.1017 0.1503 0.5865 0.079 Uiso 1 1 calc R . .
C22 C -0.0128(9) 0.1913(6) 0.4931(6) 0.055(2) Uani 1 1 d DU . .
H22 H -0.0024 0.1208 0.4770 0.066 Uiso 1 1 calc R . .
C23 C -0.1509(11) 0.2132(13) 0.5245(9) 0.130(6) Uani 1 1 d DU . .
H23A H -0.1845 0.1570 0.5626 0.156 Uiso 1 1 calc R . .
H23B H -0.1528 0.2694 0.5654 0.156 Uiso 1 1 calc R . .
C24 C -0.2365(14) 0.233(2) 0.4716(14) 0.293(16) Uani 1 1 d DU . .
H24A H -0.2715 0.1718 0.4526 0.439 Uiso 1 1 calc R . .
H24B H -0.1950 0.2686 0.4183 0.439 Uiso 1 1 calc R . .
H24C H -0.3081 0.2725 0.5035 0.439 Uiso 1 1 calc R . .
C25 C -0.3057(7) 1.0184(5) 0.7439(5) 0.0332(16) Uani 1 1 d U . .
H25A H -0.3993 1.0005 0.7539 0.040 Uiso 1 1 calc R . .
H25B H -0.2994 1.0863 0.7206 0.040 Uiso 1 1 calc R . .
C26 C -0.2476(6) 1.0092(5) 0.8324(5) 0.0300(15) Uani 1 1 d U . .
H26 H -0.2455 1.0754 0.8591 0.036 Uiso 1 1 calc R . .
C27 C -0.3203(7) 0.9417(6) 0.9017(5) 0.0413(17) Uani 1 1 d U . .
H27A H -0.3182 0.8754 0.8765 0.050 Uiso 1 1 calc R . .
H27B H -0.4133 0.9638 0.9139 0.050 Uiso 1 1 calc R . .
C28 C -0.2643(8) 0.9371(6) 0.9896(6) 0.054(2) Uani 1 1 d U . .
H28A H -0.1729 0.9137 0.9783 0.081 Uiso 1 1 calc R . .
H28B H -0.3156 0.8923 1.0316 0.081 Uiso 1 1 calc R . .
H28C H -0.2680 1.0022 1.0158 0.081 Uiso 1 1 calc R . .
C29 C -0.0333(7) 0.5740(5) 0.6000(6) 0.045(2) Uani 1 1 d U . .
H29A H 0.0326 0.5504 0.5499 0.054 Uiso 1 1 calc R . .
H29B H -0.1138 0.5356 0.6010 0.054 Uiso 1 1 calc R . .
C30 C 0.0194(7) 0.5616(5) 0.6886(6) 0.0379(17) Uani 1 1 d U . .
H30 H -0.0559 0.5609 0.7388 0.045 Uiso 1 1 calc R . .
C31 C 0.1027(8) 0.4739(5) 0.6967(6) 0.0405(17) Uani 1 1 d U . .
H31A H 0.1802 0.4770 0.6494 0.049 Uiso 1 1 calc R . .
H31B H 0.0527 0.4157 0.6854 0.049 Uiso 1 1 calc R . .
C32 C 0.1493(9) 0.4619(6) 0.7876(6) 0.057(2) Uani 1 1 d U . .
H32A H 0.2070 0.5156 0.7967 0.085 Uiso 1 1 calc R . .
H32B H 0.1976 0.3997 0.7898 0.085 Uiso 1 1 calc R . .
H32C H 0.0735 0.4624 0.8353 0.085 Uiso 1 1 calc R . .
C33 C 0.2448(8) 0.9897(6) 0.4240(5) 0.0398(17) Uani 1 1 d U . .
H33A H 0.2374 1.0615 0.4181 0.048 Uiso 1 1 calc R . .
H33B H 0.2670 0.9622 0.3629 0.048 Uiso 1 1 calc R . .
C34 C 0.3504(7) 0.9619(5) 0.4816(5) 0.0358(15) Uani 1 1 d U . .
H34 H 0.3818 0.8937 0.4672 0.043 Uiso 1 1 calc R . .
C35 C 0.4661(9) 1.0272(7) 0.4727(6) 0.056(2) Uani 1 1 d U . .
H35A H 0.4347 1.0949 0.4858 0.068 Uiso 1 1 calc R . .
H35B H 0.5104 1.0259 0.4095 0.068 Uiso 1 1 calc R . .
C36 C 0.5635(9) 0.9993(9) 0.5341(7) 0.075(3) Uani 1 1 d U . .
H36A H 0.5197 0.9976 0.5967 0.112 Uiso 1 1 calc R . .
H36B H 0.6334 1.0472 0.5280 0.112 Uiso 1 1 calc R . .
H36C H 0.6012 0.9347 0.5179 0.112 Uiso 1 1 calc R . .
C37 C 0.0435(8) 0.7073(5) 1.0333(5) 0.0415(18) Uani 1 1 d U . .
H37A H -0.0147 0.7443 1.0798 0.050 Uiso 1 1 calc R . .
H37B H 0.0738 0.6469 1.0617 0.050 Uiso 1 1 calc R . .
C38 C -0.0302(7) 0.6825(5) 0.9560(5) 0.0374(16) Uani 1 1 d U . .
H38 H 0.0114 0.6234 0.9246 0.045 Uiso 1 1 calc R . .
C39 C -0.1744(8) 0.6653(5) 0.9846(6) 0.0431(18) Uani 1 1 d U . .
H39A H -0.2134 0.7216 1.0201 0.052 Uiso 1 1 calc R . .
H39B H -0.1845 0.6067 1.0243 0.052 Uiso 1 1 calc R . .
C40 C -0.2492(7) 0.6513(6) 0.9049(6) 0.051(2) Uani 1 1 d U . .
H40A H -0.2442 0.7106 0.8673 0.076 Uiso 1 1 calc R . .
H40B H -0.3412 0.6380 0.9274 0.076 Uiso 1 1 calc R . .
H40C H -0.2102 0.5963 0.8688 0.076 Uiso 1 1 calc R . .
C41 C 0.5908(7) 0.7409(6) 0.7112(6) 0.0431(19) Uani 1 1 d U . .
H41A H 0.6580 0.6930 0.7263 0.052 Uiso 1 1 calc R . .
H41B H 0.6356 0.7995 0.6837 0.052 Uiso 1 1 calc R . .
C42 C 0.5081(7) 0.6975(6) 0.6477(6) 0.0439(19) Uani 1 1 d U . .
H42 H 0.5520 0.7051 0.5840 0.053 Uiso 1 1 calc R . .
C43 C 0.4780(11) 0.5864(6) 0.6696(8) 0.076(3) Uani 1 1 d U . .
H43A H 0.4385 0.5811 0.7338 0.091 Uiso 1 1 calc R . .
H43B H 0.4106 0.5665 0.6329 0.091 Uiso 1 1 calc R . .
C44 C 0.5808(16) 0.5199(10) 0.6556(10) 0.123(5) Uani 1 1 d U . .
H44A H 0.6354 0.5346 0.5981 0.184 Uiso 1 1 calc R . .
H44B H 0.5464 0.4540 0.6540 0.184 Uiso 1 1 calc R . .
H44C H 0.6338 0.5236 0.7049 0.184 Uiso 1 1 calc R . .
C45 C 0.3101(8) 1.1520(6) 0.8704(6) 0.045(2) Uani 1 1 d U . .
H45A H 0.3916 1.1891 0.8697 0.054 Uiso 1 1 calc R . .
H45B H 0.2437 1.1775 0.9193 0.054 Uiso 1 1 calc R . .
C46 C 0.2597(7) 1.1626(5) 0.7795(5) 0.0339(16) Uani 1 1 d U . .
H46 H 0.1997 1.2210 0.7800 0.041 Uiso 1 1 calc R . .
C47 C 0.3656(7) 1.1691(5) 0.7003(6) 0.0412(17) Uani 1 1 d U . .
H47A H 0.3277 1.1571 0.6444 0.049 Uiso 1 1 calc R . .
H47B H 0.4327 1.1174 0.7061 0.049 Uiso 1 1 calc R . .
C48 C 0.4320(9) 1.2690(6) 0.6921(7) 0.062(3) Uani 1 1 d U . .
H48A H 0.3660 1.3204 0.6866 0.093 Uiso 1 1 calc R . .
H48B H 0.4989 1.2701 0.6386 0.093 Uiso 1 1 calc R . .
H48C H 0.4734 1.2799 0.7461 0.093 Uiso 1 1 calc R . .
C49 C 0.7918(9) 0.3142(7) 0.7845(6) 0.055(2) Uani 1 1 d DU . .
H49 H 0.7576 0.3125 0.7288 0.066 Uiso 1 1 calc R . .
C50 C 0.7540(8) 0.3874(6) 0.8457(6) 0.052(2) Uani 1 1 d DU . .
H50 H 0.6956 0.4379 0.8313 0.062 Uiso 1 1 calc R . .
C51 C 0.7999(8) 0.3873(6) 0.9262(6) 0.052(2) Uani 1 1 d DU . .
H51 H 0.7703 0.4361 0.9691 0.063 Uiso 1 1 calc R . .
C52 C 0.8873(8) 0.3185(6) 0.9456(6) 0.0456(18) Uani 1 1 d DU . .
H52 H 0.9213 0.3206 1.0013 0.055 Uiso 1 1 calc R . .
C53 C 0.9282(8) 0.2447(6) 0.8857(6) 0.0503(19) Uani 1 1 d DU . .
H53 H 0.9887 0.1955 0.8997 0.060 Uiso 1 1 calc R . .
C54 C 0.8790(9) 0.2448(6) 0.8056(6) 0.054(2) Uani 1 1 d DU . .
H54 H 0.9066 0.1949 0.7635 0.064 Uiso 1 1 calc R . .
C55 C 0.7600(18) 0.8140(14) 0.3979(10) 0.141(5) Uani 1 1 d DU . .
H55 H 0.7613 0.7692 0.4469 0.169 Uiso 1 1 calc R . .
C56 C 0.6751(16) 0.8020(12) 0.3355(12) 0.132(5) Uani 1 1 d DU . .
H56 H 0.6162 0.7493 0.3426 0.159 Uiso 1 1 calc R . .
C57 C 0.6745(16) 0.8624(13) 0.2668(12) 0.130(5) Uani 1 1 d DU . .
H57 H 0.6167 0.8514 0.2240 0.156 Uiso 1 1 calc R . .
C58 C 0.7527(17) 0.9383(12) 0.2555(10) 0.127(5) Uani 1 1 d DU . .
H58 H 0.7502 0.9815 0.2055 0.152 Uiso 1 1 calc R . .
C59 C 0.8378(14) 0.9540(12) 0.3171(11) 0.127(5) Uani 1 1 d DU . .
H59 H 0.8937 1.0086 0.3103 0.153 Uiso 1 1 calc R . .
C60 C 0.8408(14) 0.8901(13) 0.3881(10) 0.122(5) Uani 1 1 d DU . .
H60 H 0.9000 0.8996 0.4303 0.147 Uiso 1 1 calc R . .
N1 N 0.2260(6) 0.3054(5) 0.1013(4) 0.0364(14) Uani 1 1 d U . .
N2 N 0.1086(6) 0.4720(5) 0.1545(4) 0.0434(16) Uani 1 1 d U . .
N3 N -0.0068(7) 0.3024(5) 0.2018(5) 0.059(2) Uani 1 1 d U . .
N4 N 0.1516(6) 0.1510(5) 0.2096(5) 0.0424(15) Uani 1 1 d U . .
H4 H 0.1705 0.1579 0.2646 0.051 Uiso 1 1 calc R . .
N5 N 0.3712(6) 0.4613(5) 0.1067(4) 0.0380(14) Uani 1 1 d U . .
H5 H 0.4103 0.4462 0.1538 0.046 Uiso 1 1 calc R . .
N6 N -0.0664(9) 0.4591(6) 0.3023(6) 0.083(3) Uani 1 1 d U . .
H6A H -0.0291 0.4422 0.3498 0.100 Uiso 1 1 calc R . .
N7 N 0.3975(7) 0.4183(5) 0.3051(5) 0.0482(17) Uani 1 1 d U . .
N8 N 0.1654(9) 0.4103(5) 0.4104(5) 0.068(2) Uani 1 1 d U . .
N9 N 0.2964(6) 0.2451(4) 0.3592(4) 0.0373(14) Uani 1 1 d U . .
N10 N 0.4507(6) 0.2568(4) 0.2044(4) 0.0348(14) Uani 1 1 d U . .
H10A H 0.3928 0.2365 0.1713 0.042 Uiso 1 1 calc R . .
N11 N 0.2331(8) 0.5699(4) 0.3078(5) 0.055(2) Uani 1 1 d U . .
H11 H 0.2270 0.5705 0.2497 0.066 Uiso 1 1 calc R . .
N12 N 0.0381(7) 0.2507(6) 0.4146(5) 0.0585(19) Uani 1 1 d U . .
H12 H -0.0037 0.2600 0.3676 0.070 Uiso 1 1 calc R . .
N13 N -0.0755(6) 0.8089(4) 0.7094(4) 0.0316(14) Uani 1 1 d U . .
N14 N 0.1267(6) 0.8053(4) 0.5794(4) 0.0324(14) Uani 1 1 d U . .
N15 N 0.0237(6) 0.9746(4) 0.6389(4) 0.0301(13) Uani 1 1 d U . .
N16 N 0.2742(6) 0.9630(4) 0.5734(4) 0.0296(13) Uani 1 1 d U . .
H16 H 0.3031 0.9842 0.6220 0.036 Uiso 1 1 calc R . .
N17 N -0.1129(5) 0.9756(4) 0.8023(4) 0.0303(14) Uani 1 1 d U . .
H17 H -0.0492 0.9826 0.8349 0.036 Uiso 1 1 calc R . .
N18 N 0.0890(6) 0.6535(4) 0.6910(4) 0.0324(14) Uani 1 1 d U . .
H18A H 0.1605 0.6590 0.7163 0.039 Uiso 1 1 calc R . .
N19 N 0.2485(6) 0.7504(4) 0.8288(4) 0.0278(13) Uani 1 1 d U . .
N20 N 0.3517(5) 0.9176(4) 0.7604(4) 0.0307(14) Uani 1 1 d U . .
N21 N 0.1459(6) 0.9222(4) 0.8921(4) 0.0305(13) Uani 1 1 d U . .
N22 N -0.0061(5) 0.7675(4) 0.8966(4) 0.0296(13) Uani 1 1 d U . .
H22A H -0.0633 0.7942 0.8647 0.036 Uiso 1 1 calc R . .
N23 N 0.3906(6) 0.7586(4) 0.6621(4) 0.0305(13) Uani 1 1 d U . .
H23 H 0.3396 0.7709 0.6206 0.037 Uiso 1 1 calc R . .
N24 N 0.1836(6) 1.0735(4) 0.7803(4) 0.0298(13) Uani 1 1 d U . .
H24 H 0.1098 1.0694 0.7574 0.036 Uiso 1 1 calc R . .
O1 O 0.0589(6) 0.1735(4) 0.0732(4) 0.0585(16) Uani 1 1 d U . .
O2 O 0.2318(5) 0.4600(4) -0.0080(4) 0.0477(14) Uani 1 1 d U . .
O3 O -0.1423(6) 0.4561(5) 0.1595(5) 0.0699(19) Uani 1 1 d U . .
O4 O 0.5499(6) 0.2746(4) 0.3374(4) 0.0489(14) Uani 1 1 d U . .
O5 O 0.3344(9) 0.5406(4) 0.4406(4) 0.083(2) Uani 1 1 d U . .
O6 O 0.1792(7) 0.2650(4) 0.5238(4) 0.0595(16) Uani 1 1 d U . .
O7 O -0.2309(4) 0.9523(4) 0.6793(4) 0.0358(12) Uani 1 1 d U . .
O8 O -0.0624(5) 0.6757(4) 0.5866(4) 0.0430(14) Uani 1 1 d U . .
O9 O 0.1227(5) 0.9509(4) 0.4681(3) 0.0371(12) Uani 1 1 d U . .
O10 O 0.1548(5) 0.7655(4) 0.9971(3) 0.0357(12) Uani 1 1 d U . .
O11 O 0.5015(5) 0.7666(4) 0.7913(3) 0.0329(12) Uani 1 1 d U . .
O12 O 0.3355(5) 1.0492(4) 0.8852(4) 0.0364(12) Uani 1 1 d U . .
P1 P 0.10955(19) 0.24067(15) 0.14742(15) 0.0395(5) Uani 1 1 d U . .
P2 P 0.22814(19) 0.41994(15) 0.09348(13) 0.0361(5) Uani 1 1 d U . .
P3 P -0.0173(2) 0.41734(17) 0.20207(17) 0.0563(7) Uani 1 1 d U . .
P4 P 0.4142(2) 0.30321(14) 0.30544(14) 0.0360(5) Uani 1 1 d U . .
P5 P 0.2836(3) 0.47658(16) 0.36491(15) 0.0604(8) Uani 1 1 d U . .
P6 P 0.1759(2) 0.29681(16) 0.42191(14) 0.0462(6) Uani 1 1 d U . .
P7 P -0.09006(16) 0.92485(13) 0.70502(13) 0.0261(4) Uani 1 1 d U . .
P8 P 0.02133(17) 0.74406(13) 0.64261(13) 0.0279(4) Uani 1 1 d U . .
P9 P 0.12998(17) 0.91952(13) 0.57102(12) 0.0251(4) Uani 1 1 d U . .
P10 P 0.14283(17) 0.80579(13) 0.89818(13) 0.0280(4) Uani 1 1 d U . .
P11 P 0.36407(16) 0.80205(13) 0.76455(12) 0.0237(4) Uani 1 1 d U . .
P12 P 0.25320(16) 0.98213(13) 0.82921(12) 0.0255(4) Uani 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.086(6) 0.050(5) 0.060(6) 0.005(5) 0.003(5) -0.023(5)
C2 0.057(4) 0.034(4) 0.042(4) 0.002(3) 0.027(3) -0.004(3)
C3 0.097(6) 0.063(6) 0.073(7) 0.027(5) 0.054(5) 0.033(5)
C4 0.128(12) 0.26(2) 0.32(2) 0.24(2) 0.128(14) 0.130(14)
C5 0.052(5) 0.102(8) 0.041(5) 0.017(5) 0.014(4) -0.004(5)
C6 0.041(4) 0.040(4) 0.058(5) 0.021(3) 0.005(4) 0.007(3)
C7 0.023(4) 0.046(4) 0.094(7) 0.024(4) 0.002(4) -0.003(3)
C8 0.053(5) 0.054(6) 0.081(7) -0.001(5) 0.015(5) -0.006(4)
C9 0.112(9) 0.138(11) 0.095(7) 0.033(7) 0.035(6) 0.092(8)
C10 0.047(5) 0.041(5) 0.149(7) -0.021(6) 0.030(5) 0.016(4)
C11 0.076(8) 0.286(19) 0.098(8) -0.073(12) 0.026(7) -0.005(10)
C12 0.18(2) 0.57(4) 0.181(14) -0.18(2) -0.094(15) 0.14(2)
C13 0.035(4) 0.038(5) 0.065(5) -0.010(4) 0.001(4) -0.005(3)
C14 0.033(3) 0.038(4) 0.051(4) -0.003(3) 0.003(3) -0.009(3)
C15 0.029(4) 0.043(5) 0.067(5) -0.011(4) 0.013(4) -0.004(3)
C16 0.045(5) 0.065(6) 0.053(5) -0.020(5) 0.014(4) 0.000(4)
C17 0.107(8) 0.029(4) 0.057(5) -0.025(4) 0.003(5) 0.012(5)
C18 0.081(6) 0.022(4) 0.043(5) -0.014(3) 0.028(4) 0.006(4)
C19 0.088(6) 0.022(4) 0.060(5) -0.018(4) 0.016(4) 0.003(4)
C20 0.110(8) 0.023(4) 0.062(6) -0.002(4) 0.012(5) 0.013(5)
C21 0.097(6) 0.053(6) 0.040(5) 0.000(4) 0.016(4) -0.018(5)
C22 0.078(5) 0.029(4) 0.051(5) 0.016(4) 0.016(4) 0.008(4)
C23 0.068(6) 0.209(15) 0.097(10) 0.097(10) 0.029(5) -0.001(8)
C24 0.063(8) 0.61(4) 0.198(19) 0.27(2) -0.008(10) -0.059(16)
C25 0.024(3) 0.027(4) 0.049(4) -0.004(3) -0.009(3) 0.012(3)
C26 0.023(3) 0.024(4) 0.041(4) -0.007(3) 0.002(3) 0.001(3)
C27 0.033(4) 0.043(4) 0.044(4) 0.002(4) 0.007(3) 0.002(3)
C28 0.053(5) 0.055(5) 0.047(5) 0.012(4) 0.015(4) 0.016(4)
C29 0.029(4) 0.026(4) 0.080(6) -0.018(4) -0.006(4) -0.008(3)
C30 0.033(4) 0.018(3) 0.058(5) 0.001(3) 0.009(3) -0.007(3)
C31 0.044(4) 0.014(3) 0.059(5) -0.006(3) 0.010(4) 0.001(3)
C32 0.059(5) 0.041(5) 0.066(6) 0.019(4) 0.006(4) 0.014(4)
C33 0.062(4) 0.028(4) 0.026(4) -0.001(3) 0.004(3) 0.002(3)
C34 0.045(3) 0.030(4) 0.027(4) -0.001(3) 0.013(3) 0.001(3)
C35 0.057(5) 0.060(6) 0.044(5) -0.010(4) 0.024(4) -0.012(4)
C36 0.036(4) 0.105(9) 0.077(7) -0.012(6) 0.019(4) -0.021(5)
C37 0.050(4) 0.028(4) 0.039(4) 0.011(3) 0.014(3) 0.009(3)
C38 0.039(3) 0.025(4) 0.042(4) 0.008(3) 0.013(3) 0.003(3)
C39 0.050(4) 0.023(4) 0.049(5) 0.013(3) 0.016(3) -0.005(3)
C40 0.030(4) 0.041(5) 0.076(6) 0.004(4) 0.013(4) -0.013(3)
C41 0.023(3) 0.041(4) 0.060(5) -0.021(4) 0.015(3) 0.003(3)
C42 0.033(4) 0.050(4) 0.047(5) -0.019(4) 0.004(3) 0.006(3)
C43 0.103(8) 0.035(4) 0.095(8) -0.039(5) -0.023(7) 0.006(4)
C44 0.153(13) 0.089(8) 0.120(11) 0.005(8) -0.009(10) 0.057(9)
C45 0.044(5) 0.039(4) 0.055(5) -0.019(4) -0.012(4) 0.003(4)
C46 0.030(4) 0.019(3) 0.053(4) -0.009(3) -0.002(3) -0.003(3)
C47 0.037(4) 0.026(4) 0.058(5) -0.006(4) 0.002(3) 0.001(3)
C48 0.050(5) 0.037(5) 0.088(7) -0.003(5) 0.025(5) -0.009(4)
C49 0.058(5) 0.060(6) 0.047(5) 0.003(4) -0.005(4) -0.018(4)
C50 0.047(4) 0.040(5) 0.069(6) 0.014(4) -0.010(4) -0.004(4)
C51 0.055(5) 0.040(5) 0.061(5) -0.007(4) -0.005(4) 0.004(4)
C52 0.044(4) 0.044(5) 0.050(5) 0.004(4) -0.006(4) -0.009(3)
C53 0.037(4) 0.042(5) 0.067(5) 0.009(4) 0.009(4) -0.002(3)
C54 0.060(5) 0.046(5) 0.049(5) -0.008(4) 0.015(4) -0.006(4)
C55 0.148(14) 0.179(14) 0.084(10) -0.011(10) 0.026(8) 0.010(10)
C56 0.107(11) 0.130(12) 0.151(14) -0.018(9) 0.019(9) -0.028(9)
C57 0.115(12) 0.137(13) 0.143(13) -0.025(9) -0.026(11) -0.006(9)
C58 0.149(14) 0.114(11) 0.107(10) -0.006(9) 0.017(8) 0.005(8)
C59 0.091(9) 0.138(12) 0.135(12) -0.072(9) 0.056(8) -0.022(9)
C60 0.081(8) 0.179(15) 0.108(10) -0.088(9) -0.007(8) 0.031(8)
N1 0.033(3) 0.037(3) 0.035(4) -0.002(3) 0.011(3) 0.004(2)
N2 0.048(3) 0.038(4) 0.039(4) 0.009(3) 0.009(3) 0.014(3)
N3 0.046(4) 0.049(4) 0.069(5) 0.032(3) 0.030(3) 0.014(3)
N4 0.045(4) 0.029(3) 0.050(4) -0.003(3) 0.006(3) -0.005(3)
N5 0.043(3) 0.037(3) 0.030(3) 0.011(3) 0.007(3) -0.008(3)
N6 0.104(6) 0.071(5) 0.056(4) 0.030(4) 0.043(4) 0.063(5)
N7 0.070(4) 0.027(3) 0.044(4) -0.006(3) 0.006(3) -0.001(3)
N8 0.111(6) 0.036(3) 0.041(4) 0.011(3) 0.034(4) 0.031(3)
N9 0.048(3) 0.021(3) 0.038(3) 0.005(3) 0.008(3) 0.004(3)
N10 0.030(3) 0.031(3) 0.039(3) -0.014(3) 0.013(2) -0.002(3)
N11 0.108(6) 0.016(3) 0.035(4) -0.010(3) 0.010(4) 0.012(3)
N12 0.049(4) 0.076(5) 0.042(4) 0.021(4) 0.017(3) 0.017(3)
N13 0.028(3) 0.025(3) 0.041(4) -0.002(3) 0.000(3) -0.005(2)
N14 0.041(3) 0.021(3) 0.032(3) -0.002(3) 0.004(3) -0.001(2)
N15 0.031(3) 0.024(3) 0.034(3) -0.009(3) -0.001(3) 0.000(2)
N16 0.034(3) 0.032(3) 0.019(3) -0.014(3) 0.008(2) -0.004(2)
N17 0.022(3) 0.031(3) 0.036(3) -0.014(3) 0.000(2) -0.003(2)
N18 0.028(3) 0.021(3) 0.047(4) -0.003(3) 0.000(3) -0.006(2)
N19 0.032(3) 0.016(3) 0.033(3) 0.002(2) 0.005(2) 0.006(2)
N20 0.022(3) 0.026(3) 0.039(4) -0.002(3) 0.011(3) -0.001(2)
N21 0.029(3) 0.030(3) 0.031(3) -0.002(3) 0.001(3) 0.006(2)
N22 0.028(3) 0.020(3) 0.037(3) 0.010(3) 0.004(3) 0.006(2)
N23 0.028(3) 0.038(3) 0.024(3) -0.005(3) 0.004(2) 0.001(3)
N24 0.028(3) 0.018(3) 0.043(4) -0.007(3) -0.002(3) 0.004(2)
O1 0.058(4) 0.052(4) 0.069(4) 0.007(3) -0.018(3) -0.014(3)
O2 0.044(3) 0.060(4) 0.035(3) 0.018(3) 0.005(2) -0.006(3)
O3 0.049(3) 0.049(4) 0.098(5) 0.028(3) 0.029(3) 0.027(3)
O4 0.055(3) 0.047(4) 0.046(3) -0.004(3) -0.011(3) -0.005(3)
O5 0.169(7) 0.035(3) 0.044(4) -0.012(3) -0.018(4) 0.025(4)
O6 0.089(4) 0.049(4) 0.035(3) 0.015(3) 0.009(3) -0.005(3)
O7 0.020(2) 0.039(3) 0.049(3) -0.010(2) -0.007(2) 0.004(2)
O8 0.036(3) 0.033(3) 0.063(4) -0.011(3) -0.015(3) -0.005(2)
O9 0.049(3) 0.038(3) 0.026(3) 0.002(2) -0.008(2) -0.006(2)
O10 0.037(3) 0.040(3) 0.029(3) 0.002(2) 0.002(2) 0.006(2)
O11 0.031(3) 0.033(3) 0.037(3) -0.015(2) -0.012(2) 0.005(2)
O12 0.041(3) 0.033(3) 0.038(3) -0.014(2) -0.014(2) -0.001(2)
P1 0.0327(10) 0.0355(12) 0.0466(13) 0.0030(10) 0.0064(9) 0.0046(8)
P2 0.0382(10) 0.0353(11) 0.0294(10) 0.0065(9) 0.0122(8) 0.0069(8)
P3 0.0520(13) 0.0458(14) 0.0579(15) 0.0226(11) 0.0316(11) 0.0246(11)
P4 0.0471(12) 0.0230(10) 0.0353(11) -0.0038(9) 0.0040(9) -0.0002(8)
P5 0.116(2) 0.0226(11) 0.0344(12) -0.0023(10) 0.0151(14) 0.0145(12)
P6 0.0643(14) 0.0327(12) 0.0333(11) 0.0068(9) 0.0188(10) 0.0139(10)
P7 0.0211(9) 0.0214(9) 0.0351(11) -0.0041(8) -0.0018(8) 0.0013(7)
P8 0.0265(9) 0.0243(10) 0.0337(11) -0.0083(8) -0.0056(8) -0.0050(8)
P9 0.0283(9) 0.0234(9) 0.0233(9) -0.0045(8) -0.0019(8) -0.0006(7)
P10 0.0280(9) 0.0262(10) 0.0277(10) 0.0015(8) 0.0026(8) 0.0049(8)
P11 0.0200(8) 0.0243(9) 0.0254(10) -0.0049(8) 0.0021(7) -0.0001(7)
P12 0.0237(9) 0.0244(10) 0.0277(10) -0.0062(8) -0.0015(8) 0.0036(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O1 1.428(11) . ?
C1 C2 1.519(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N4 1.467(10) . ?
C2 C3 1.476(10) . ?
C2 H2 1.0000 . ?
C3 C4 1.264(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O2 1.409(10) . ?
C5 C6 1.560(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N5 1.451(10) . ?
C6 C7 1.514(11) . ?
C6 H6 1.0000 . ?
C7 C8 1.495(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O3 1.420(13) . ?
C9 C10 1.519(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N6 1.431(11) . ?
C10 C11 1.428(17) . ?
C10 H10 1.0000 . ?
C11 C12 1.33(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 1.0044 . ?
C12 H12B 1.0047 . ?
C12 H12C 1.0051 . ?
C13 O4 1.458(10) . ?
C13 C14 1.519(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N10 1.472(9) . ?
C14 C15 1.513(9) . ?
C14 H14 1.0000 . ?
C15 C16 1.429(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O5 1.432(10) . ?
C17 C18 1.493(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.499(11) . ?
C18 N11 1.509(9) . ?
C18 H18 1.0000 . ?
C19 C20 1.507(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O6 1.380(11) . ?
C21 C22 1.460(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.460(11) . ?
C22 N12 1.460(10) . ?
C22 H22 1.0000 . ?
C23 C24 1.287(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O7 1.462(8) . ?
C25 C26 1.531(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N17 1.463(8) . ?
C26 C27 1.507(10) . ?
C26 H26 1.0000 . ?
C27 C28 1.509(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O8 1.438(9) . ?
C29 C30 1.508(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N18 1.468(9) . ?
C30 C31 1.476(9) . ?
C30 H30 1.0000 . ?
C31 C32 1.510(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O9 1.443(9) . ?
C33 C34 1.518(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N16 1.482(9) . ?
C34 C35 1.497(11) . ?
C34 H34 1.0000 . ?
C35 C36 1.493(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O10 1.447(9) . ?
C37 C38 1.518(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 N22 1.458(9) . ?
C38 C39 1.509(10) . ?
C38 H38 1.0000 . ?
C39 C40 1.526(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O11 1.446(9) . ?
C41 C42 1.503(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N23 1.449(9) . ?
C42 C43 1.583(13) . ?
C42 H42 1.0000 . ?
C43 C44 1.378(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O12 1.449(9) . ?
C45 C46 1.527(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N24 1.466(9) . ?
C46 C47 1.495(11) . ?
C46 H46 1.0000 . ?
C47 C48 1.541(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.359(11) . ?
C49 C50 1.382(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.355(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.347(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.365(11) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.343(16) . ?
C55 C56 1.381(16) . ?
C55 H55 0.9500 . ?
C56 C57 1.311(15) . ?
C56 H56 0.9500 . ?
C57 C58 1.324(15) . ?
C57 H57 0.9500 . ?
C58 C59 1.382(16) . ?
C58 H58 0.9500 . ?
C59 C60 1.369(16) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
N1 P2 1.575(7) . ?
N1 P1 1.580(6) . ?
N2 P3 1.585(7) . ?
N2 P2 1.589(6) . ?
N3 P3 1.579(8) . ?
N3 P1 1.587(7) . ?
N4 P1 1.619(7) . ?
N4 H4 0.8800 . ?
N5 P2 1.630(7) . ?
N5 H5 0.8800 . ?
N6 P3 1.623(8) . ?
N6 H6A 0.8800 . ?
N7 P5 1.581(7) . ?
N7 P4 1.585(7) . ?
N8 P6 1.567(7) . ?
N8 P5 1.602(9) . ?
N9 P4 1.581(7) . ?
N9 P6 1.605(6) . ?
N10 P4 1.641(6) . ?
N10 H10A 0.8800 . ?
N11 P5 1.643(7) . ?
N11 H11 0.8800 . ?
N12 P6 1.586(9) . ?
N12 H12 0.8800 . ?
N13 P8 1.578(6) . ?
N13 P7 1.596(6) . ?
N14 P9 1.571(6) . ?
N14 P8 1.581(7) . ?
N15 P9 1.573(6) . ?
N15 P7 1.582(6) . ?
N16 P9 1.619(6) . ?
N16 H16 0.8800 . ?
N17 P7 1.608(6) . ?
N17 H17 0.8800 . ?
N18 P8 1.621(6) . ?
N18 H18A 0.8800 . ?
N19 P10 1.584(6) . ?
N19 P11 1.592(6) . ?
N20 P11 1.589(6) . ?
N20 P12 1.602(6) . ?
N21 P12 1.582(7) . ?
N21 P10 1.599(7) . ?
N22 P10 1.636(6) . ?
N22 H22A 0.8800 . ?
N23 P11 1.639(6) . ?
N23 H23 0.8800 . ?
N24 P12 1.643(6) . ?
N24 H24 0.8800 . ?
O1 P1 1.605(7) . ?
O2 P2 1.602(6) . ?
O3 P3 1.593(7) . ?
O4 P4 1.579(6) . ?
O5 P5 1.597(7) . ?
O6 P6 1.584(6) . ?
O7 P7 1.589(5) . ?
O8 P8 1.610(5) . ?
O9 P9 1.603(5) . ?
O10 P10 1.591(5) . ?
O11 P11 1.589(5) . ?
O12 P12 1.591(5) . ?

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
O1 C1 C2 107.1(8) . . ?
O1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
O1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
N4 C2 C3 114.4(8) . . ?
N4 C2 C1 102.1(7) . . ?
C3 C2 C1 114.1(8) . . ?
N4 C2 H2 108.6 . . ?
C3 C2 H2 108.6 . . ?
C1 C2 H2 108.6 . . ?
C4 C3 C2 125.5(11) . . ?
C4 C3 H3A 106.0 . . ?
C2 C3 H3A 105.9 . . ?
C4 C3 H3B 105.9 . . ?
C2 C3 H3B 105.9 . . ?
H3A C3 H3B 106.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.4 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 107.9(7) . . ?
O2 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
O2 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N5 C6 C7 112.8(7) . . ?
N5 C6 C5 101.3(7) . . ?
C7 C6 C5 113.2(7) . . ?
N5 C6 H6 109.7 . . ?
C7 C6 H6 109.7 . . ?
C5 C6 H6 109.8 . . ?
C8 C7 C6 113.8(7) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 108.7(9) . . ?
O3 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O3 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.3 . . ?
N6 C10 C11 116.2(13) . . ?
N6 C10 C9 105.6(9) . . ?
C11 C10 C9 107.0(11) . . ?
N6 C10 H10 109.3 . . ?
C11 C10 H10 109.3 . . ?
C9 C10 H10 109.3 . . ?
C12 C11 C10 97.7(18) . . ?
C12 C11 H11A 112.1 . . ?
C10 C11 H11A 112.2 . . ?
C12 C11 H11B 112.3 . . ?
C10 C11 H11B 112.3 . . ?
H11A C11 H11B 109.9 . . ?
C11 C12 H12A 112.2 . . ?
C11 C12 H12B 112.3 . . ?
H12A C12 H12B 106.5 . . ?
C11 C12 H12C 112.5 . . ?
H12A C12 H12C 106.5 . . ?
H12B C12 H12C 106.4 . . ?
O4 C13 C14 107.5(6) . . ?
O4 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
O4 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N10 C14 C13 101.9(6) . . ?
N10 C14 C15 112.1(6) . . ?
C13 C14 C15 116.4(7) . . ?
N10 C14 H14 108.7 . . ?
C13 C14 H14 108.7 . . ?
C15 C14 H14 108.7 . . ?
C16 C15 C14 113.8(7) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 110.0(7) . . ?
O5 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
O5 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 C19 115.8(8) . . ?
C17 C18 N11 101.3(7) . . ?
C19 C18 N11 112.0(7) . . ?
C17 C18 H18 109.1 . . ?
C19 C18 H18 109.1 . . ?
N11 C18 H18 109.1 . . ?
C18 C19 C20 114.8(8) . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C21 C22 111.4(8) . . ?
O6 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
O6 C21 H21B 109.4 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 N12 112.1(8) . . ?
C23 C22 C21 112.5(10) . . ?
N12 C22 C21 104.7(8) . . ?
C23 C22 H22 109.1 . . ?
N12 C22 H22 109.2 . . ?
C21 C22 H22 109.1 . . ?
C24 C23 C22 123.9(13) . . ?
C24 C23 H23A 106.3 . . ?
C22 C23 H23A 106.4 . . ?
C24 C23 H23B 106.4 . . ?
C22 C23 H23B 106.3 . . ?
H23A C23 H23B 106.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.4 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C25 C26 107.6(5) . . ?
O7 C25 H25A 110.2 . . ?
C26 C25 H25A 110.2 . . ?
O7 C25 H25B 110.2 . . ?
C26 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
N17 C26 C27 112.7(6) . . ?
N17 C26 C25 102.8(6) . . ?
C27 C26 C25 114.4(6) . . ?
N17 C26 H26 108.9 . . ?
C27 C26 H26 108.9 . . ?
C25 C26 H26 108.9 . . ?
C26 C27 C28 113.4(7) . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8 C29 C30 108.5(6) . . ?
O8 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
O8 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
N18 C30 C31 113.8(6) . . ?
N18 C30 C29 100.4(6) . . ?
C31 C30 C29 115.5(7) . . ?
N18 C30 H30 108.9 . . ?
C31 C30 H30 108.9 . . ?
C29 C30 H30 108.9 . . ?
C30 C31 C32 114.0(7) . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9 C33 C34 107.6(6) . . ?
O9 C33 H33A 110.2 . . ?
C34 C33 H33A 110.2 . . ?
O9 C33 H33B 110.2 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
N16 C34 C35 112.6(6) . . ?
N16 C34 C33 101.2(6) . . ?
C35 C34 C33 115.9(7) . . ?
N16 C34 H34 108.9 . . ?
C35 C34 H34 108.9 . . ?
C33 C34 H34 108.9 . . ?
C34 C35 C36 113.5(8) . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O10 C37 C38 108.0(6) . . ?
O10 C37 H37A 110.1 . . ?
C38 C37 H37A 110.1 . . ?
O10 C37 H37B 110.1 . . ?
C38 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
N22 C38 C39 112.7(6) . . ?
N22 C38 C37 101.9(6) . . ?
C39 C38 C37 113.9(6) . . ?
N22 C38 H38 109.4 . . ?
C39 C38 H38 109.4 . . ?
C37 C38 H38 109.4 . . ?
C38 C39 C40 113.0(6) . . ?
C38 C39 H39A 109.0 . . ?
C40 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O11 C41 C42 105.9(6) . . ?
O11 C41 H41A 110.6 . . ?
C42 C41 H41A 110.6 . . ?
O11 C41 H41B 110.5 . . ?
C42 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
N23 C42 C41 101.9(6) . . ?
N23 C42 C43 112.1(7) . . ?
C41 C42 C43 112.7(8) . . ?
N23 C42 H42 110.0 . . ?
C41 C42 H42 110.0 . . ?
C43 C42 H42 110.0 . . ?
C44 C43 C42 118.0(11) . . ?
C44 C43 H43A 107.9 . . ?
C42 C43 H43A 107.8 . . ?
C44 C43 H43B 107.8 . . ?
C42 C43 H43B 107.8 . . ?
H43A C43 H43B 107.1 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.4 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O12 C45 C46 107.3(6) . . ?
O12 C45 H45A 110.2 . . ?
C46 C45 H45A 110.3 . . ?
O12 C45 H45B 110.3 . . ?
C46 C45 H45B 110.3 . . ?
H45A C45 H45B 108.5 . . ?
N24 C46 C47 112.9(6) . . ?
N24 C46 C45 100.3(6) . . ?
C47 C46 C45 114.1(6) . . ?
N24 C46 H46 109.7 . . ?
C47 C46 H46 109.7 . . ?
C45 C46 H46 109.7 . . ?
C46 C47 C48 112.6(6) . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 118.6(8) . . ?
C54 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C51 C50 C49 120.2(8) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C50 120.3(8) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 120.9(8) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 117.9(8) . . ?
C54 C53 H53 121.0 . . ?
C52 C53 H53 121.0 . . ?
C49 C54 C53 121.9(8) . . ?
C49 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C60 C55 C56 118.8(15) . . ?
C60 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
C57 C56 C55 121.0(15) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C56 C57 C58 121.5(16) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.3 . . ?
C57 C58 C59 119.4(15) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C60 C59 C58 119.3(14) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 H59 120.4 . . ?
C55 C60 C59 119.9(14) . . ?
C55 C60 H60 120.0 . . ?
C59 C60 H60 120.1 . . ?
P2 N1 P1 127.2(4) . . ?
P3 N2 P2 124.2(5) . . ?
P3 N3 P1 124.8(4) . . ?
C2 N4 P1 112.7(6) . . ?
C2 N4 H4 123.7 . . ?
P1 N4 H4 123.7 . . ?
C6 N5 P2 114.2(5) . . ?
C6 N5 H5 122.9 . . ?
P2 N5 H5 122.9 . . ?
C10 N6 P3 113.9(8) . . ?
C10 N6 H6A 123.1 . . ?
P3 N6 H6A 123.0 . . ?
P5 N7 P4 124.5(5) . . ?
P6 N8 P5 124.0(5) . . ?
P4 N9 P6 123.3(4) . . ?
C14 N10 P4 110.6(5) . . ?
C14 N10 H10A 124.7 . . ?
P4 N10 H10A 124.7 . . ?
C18 N11 P5 109.2(6) . . ?
C18 N11 H11 125.4 . . ?
P5 N11 H11 125.4 . . ?
C22 N12 P6 113.5(7) . . ?
C22 N12 H12 123.2 . . ?
P6 N12 H12 123.2 . . ?
P8 N13 P7 125.9(4) . . ?
P9 N14 P8 126.0(4) . . ?
P9 N15 P7 125.5(4) . . ?
C34 N16 P9 109.9(5) . . ?
C34 N16 H16 125.0 . . ?
P9 N16 H16 125.0 . . ?
C26 N17 P7 115.0(5) . . ?
C26 N17 H17 122.5 . . ?
P7 N17 H17 122.5 . . ?
C30 N18 P8 113.5(5) . . ?
C30 N18 H18A 123.2 . . ?
P8 N18 H18A 123.3 . . ?
P10 N19 P11 124.5(4) . . ?
P11 N20 P12 124.7(4) . . ?
P12 N21 P10 124.4(4) . . ?
C38 N22 P10 110.0(5) . . ?
C38 N22 H22A 125.0 . . ?
P10 N22 H22A 125.0 . . ?
C42 N23 P11 112.1(5) . . ?
C42 N23 H23 124.0 . . ?
P11 N23 H23 124.0 . . ?
C46 N24 P12 111.6(5) . . ?
C46 N24 H24 124.2 . . ?
P12 N24 H24 124.2 . . ?
C1 O1 P1 112.0(6) . . ?
C5 O2 P2 112.3(5) . . ?
C9 O3 P3 114.2(8) . . ?
C13 O4 P4 112.9(5) . . ?
C17 O5 P5 112.2(6) . . ?
C21 O6 P6 113.4(6) . . ?
C25 O7 P7 112.6(4) . . ?
C29 O8 P8 111.8(5) . . ?
C33 O9 P9 112.2(4) . . ?
C37 O10 P10 111.9(5) . . ?
C41 O11 P11 110.2(5) . . ?
C45 O12 P12 112.2(4) . . ?
N1 P1 N3 113.3(4) . . ?
N1 P1 O1 109.8(3) . . ?
N3 P1 O1 111.8(4) . . ?
N1 P1 N4 115.4(3) . . ?
N3 P1 N4 109.9(4) . . ?
O1 P1 N4 95.4(4) . . ?
N1 P2 N2 113.4(3) . . ?
N1 P2 O2 113.3(3) . . ?
N2 P2 O2 108.2(3) . . ?
N1 P2 N5 111.3(3) . . ?
N2 P2 N5 114.0(4) . . ?
O2 P2 N5 95.4(3) . . ?
N3 P3 N2 115.5(3) . . ?
N3 P3 O3 111.5(4) . . ?
N2 P3 O3 109.1(4) . . ?
N3 P3 N6 112.0(4) . . ?
N2 P3 N6 111.5(5) . . ?
O3 P3 N6 95.4(4) . . ?
O4 P4 N9 112.3(3) . . ?
O4 P4 N7 108.9(4) . . ?
N9 P4 N7 115.8(4) . . ?
O4 P4 N10 95.4(3) . . ?
N9 P4 N10 108.8(3) . . ?
N7 P4 N10 113.9(4) . . ?
N7 P5 O5 113.2(4) . . ?
N7 P5 N8 114.2(4) . . ?
O5 P5 N8 109.5(4) . . ?
N7 P5 N11 110.5(4) . . ?
O5 P5 N11 95.4(4) . . ?
N8 P5 N11 112.6(4) . . ?
N8 P6 O6 111.9(4) . . ?
N8 P6 N12 109.4(5) . . ?
O6 P6 N12 95.7(4) . . ?
N8 P6 N9 115.2(4) . . ?
O6 P6 N9 109.2(4) . . ?
N12 P6 N9 113.7(4) . . ?
N15 P7 O7 112.1(3) . . ?
N15 P7 N13 113.3(3) . . ?
O7 P7 N13 108.4(3) . . ?
N15 P7 N17 111.8(3) . . ?
O7 P7 N17 95.9(3) . . ?
N13 P7 N17 114.1(3) . . ?
N13 P8 N14 113.3(3) . . ?
N13 P8 O8 109.3(3) . . ?
N14 P8 O8 112.7(3) . . ?
N13 P8 N18 114.2(3) . . ?
N14 P8 N18 111.5(3) . . ?
O8 P8 N18 94.4(3) . . ?
N14 P9 N15 114.7(3) . . ?
N14 P9 O9 108.9(3) . . ?
N15 P9 O9 112.1(3) . . ?
N14 P9 N16 113.3(3) . . ?
N15 P9 N16 110.9(3) . . ?
O9 P9 N16 95.2(3) . . ?
N19 P10 O10 108.4(3) . . ?
N19 P10 N21 115.5(3) . . ?
O10 P10 N21 112.3(3) . . ?
N19 P10 N22 112.7(3) . . ?
O10 P10 N22 95.5(3) . . ?
N21 P10 N22 110.6(3) . . ?
O11 P11 N19 109.7(3) . . ?
O11 P11 N20 111.7(3) . . ?
N19 P11 N20 114.6(3) . . ?
O11 P11 N23 95.3(3) . . ?
N19 P11 N23 114.0(3) . . ?
N20 P11 N23 109.9(3) . . ?
N21 P12 O12 112.4(3) . . ?
N21 P12 N20 114.7(3) . . ?
O12 P12 N20 109.4(3) . . ?
N21 P12 N24 110.2(3) . . ?
O12 P12 N24 94.9(3) . . ?
N20 P12 N24 113.6(3) . . ?

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
O1 C1 C2 N4 33.1(9) . . . . ?
O1 C1 C2 C3 -91.0(10) . . . . ?
N4 C2 C3 C4 94(2) . . . . ?
C1 C2 C3 C4 -149.0(19) . . . . ?
O2 C5 C6 N5 30.3(9) . . . . ?
O2 C5 C6 C7 -90.8(9) . . . . ?
N5 C6 C7 C8 67.9(9) . . . . ?
C5 C6 C7 C8 -177.8(7) . . . . ?
O3 C9 C10 N6 -12.4(14) . . . . ?
O3 C9 C10 C11 -136.7(13) . . . . ?
N6 C10 C11 C12 80(2) . . . . ?
C9 C10 C11 C12 -162.3(18) . . . . ?
O4 C13 C14 N10 -30.7(7) . . . . ?
O4 C13 C14 C15 -152.9(6) . . . . ?
N10 C14 C15 C16 58.7(9) . . . . ?
C13 C14 C15 C16 175.3(7) . . . . ?
O5 C17 C18 C19 -151.4(8) . . . . ?
O5 C17 C18 N11 -30.0(10) . . . . ?
C17 C18 C19 C20 174.9(8) . . . . ?
N11 C18 C19 C20 59.4(11) . . . . ?
O6 C21 C22 C23 -132.1(10) . . . . ?
O6 C21 C22 N12 -10.2(11) . . . . ?
N12 C22 C23 C24 38(3) . . . . ?
C21 C22 C23 C24 156(2) . . . . ?
O7 C25 C26 N17 24.9(7) . . . . ?
O7 C25 C26 C27 -97.6(7) . . . . ?
N17 C26 C27 C28 65.4(8) . . . . ?
C25 C26 C27 C28 -177.7(6) . . . . ?
O8 C29 C30 N18 -33.1(7) . . . . ?
O8 C29 C30 C31 -156.0(6) . . . . ?
N18 C30 C31 C32 66.8(9) . . . . ?
C29 C30 C31 C32 -177.7(7) . . . . ?
O9 C33 C34 N16 -32.4(7) . . . . ?
O9 C33 C34 C35 -154.4(6) . . . . ?
N16 C34 C35 C36 61.3(9) . . . . ?
C33 C34 C35 C36 177.1(7) . . . . ?
O10 C37 C38 N22 -31.2(7) . . . . ?
O10 C37 C38 C39 -152.9(6) . . . . ?
N22 C38 C39 C40 58.4(8) . . . . ?
C37 C38 C39 C40 173.8(6) . . . . ?
O11 C41 C42 N23 38.5(8) . . . . ?
O11 C41 C42 C43 -81.8(8) . . . . ?
N23 C42 C43 C44 177.7(10) . . . . ?
C41 C42 C43 C44 -68.0(13) . . . . ?
O12 C45 C46 N24 35.4(7) . . . . ?
O12 C45 C46 C47 -85.5(8) . . . . ?
N24 C46 C47 C48 171.7(7) . . . . ?
C45 C46 C47 C48 -74.6(9) . . . . ?
C54 C49 C50 C51 -2.3(13) . . . . ?
C49 C50 C51 C52 3.0(14) . . . . ?
C50 C51 C52 C53 -2.4(13) . . . . ?
C51 C52 C53 C54 1.1(12) . . . . ?
C50 C49 C54 C53 1.0(13) . . . . ?
C52 C53 C54 C49 -0.4(13) . . . . ?
C60 C55 C56 C57 1(3) . . . . ?
C55 C56 C57 C58 -2(3) . . . . ?
C56 C57 C58 C59 1(3) . . . . ?
C57 C58 C59 C60 1(2) . . . . ?
C56 C55 C60 C59 0(2) . . . . ?
C58 C59 C60 C55 -1(2) . . . . ?
C3 C2 N4 P1 95.6(8) . . . . ?
C1 C2 N4 P1 -28.2(7) . . . . ?
C7 C6 N5 P2 97.9(7) . . . . ?
C5 C6 N5 P2 -23.4(8) . . . . ?
C11 C10 N6 P3 134.2(11) . . . . ?
C9 C10 N6 P3 15.9(12) . . . . ?
C13 C14 N10 P4 35.3(7) . . . . ?
C15 C14 N10 P4 160.4(6) . . . . ?
C17 C18 N11 P5 35.3(8) . . . . ?
C19 C18 N11 P5 159.4(7) . . . . ?
C23 C22 N12 P6 133.8(10) . . . . ?
C21 C22 N12 P6 11.6(9) . . . . ?
C35 C34 N16 P9 162.6(6) . . . . ?
C33 C34 N16 P9 38.3(6) . . . . ?
C27 C26 N17 P7 102.5(7) . . . . ?
C25 C26 N17 P7 -21.2(7) . . . . ?
C31 C30 N18 P8 156.2(6) . . . . ?
C29 C30 N18 P8 32.2(7) . . . . ?
C39 C38 N22 P10 159.2(6) . . . . ?
C37 C38 N22 P10 36.7(6) . . . . ?
C41 C42 N23 P11 -29.1(8) . . . . ?
C43 C42 N23 P11 91.7(7) . . . . ?
C47 C46 N24 P12 86.0(7) . . . . ?
C45 C46 N24 P12 -35.8(7) . . . . ?
C2 C1 O1 P1 -26.9(9) . . . . ?
C6 C5 O2 P2 -27.0(9) . . . . ?
C10 C9 O3 P3 4.6(14) . . . . ?
C14 C13 O4 P4 15.6(8) . . . . ?
C18 C17 O5 P5 13.8(10) . . . . ?
C22 C21 O6 P6 5.3(10) . . . . ?
C26 C25 O7 P7 -21.2(7) . . . . ?
C30 C29 O8 P8 23.6(7) . . . . ?
C34 C33 O9 P9 15.5(7) . . . . ?
C38 C37 O10 P10 14.5(7) . . . . ?
C42 C41 O11 P11 -34.8(7) . . . . ?
C46 C45 O12 P12 -23.3(8) . . . . ?
P2 N1 P1 N3 -8.9(7) . . . . ?
P2 N1 P1 O1 116.8(5) . . . . ?
P2 N1 P1 N4 -136.8(5) . . . . ?
P3 N3 P1 N1 7.1(8) . . . . ?
P3 N3 P1 O1 -117.6(6) . . . . ?
P3 N3 P1 N4 137.7(6) . . . . ?
C1 O1 P1 N1 128.5(7) . . . . ?
C1 O1 P1 N3 -104.9(7) . . . . ?
C1 O1 P1 N4 9.1(7) . . . . ?
C2 N4 P1 N1 -102.2(5) . . . . ?
C2 N4 P1 N3 128.3(6) . . . . ?
C2 N4 P1 O1 12.8(6) . . . . ?
P1 N1 P2 N2 11.6(7) . . . . ?
P1 N1 P2 O2 -112.2(5) . . . . ?
P1 N1 P2 N5 141.7(5) . . . . ?
P3 N2 P2 N1 -12.8(6) . . . . ?
P3 N2 P2 O2 113.7(5) . . . . ?
P3 N2 P2 N5 -141.5(5) . . . . ?
C5 O2 P2 N1 -104.3(7) . . . . ?
C5 O2 P2 N2 129.2(7) . . . . ?
C5 O2 P2 N5 11.7(7) . . . . ?
C6 N5 P2 N1 126.5(6) . . . . ?
C6 N5 P2 N2 -103.8(6) . . . . ?
C6 N5 P2 O2 8.9(6) . . . . ?
P1 N3 P3 N2 -8.6(8) . . . . ?
P1 N3 P3 O3 116.7(6) . . . . ?
P1 N3 P3 N6 -137.8(7) . . . . ?
P2 N2 P3 N3 11.7(7) . . . . ?
P2 N2 P3 O3 -114.8(5) . . . . ?
P2 N2 P3 N6 141.1(5) . . . . ?
C9 O3 P3 N3 120.2(9) . . . . ?
C9 O3 P3 N2 -111.0(9) . . . . ?
C9 O3 P3 N6 4.0(9) . . . . ?
C10 N6 P3 N3 -128.1(8) . . . . ?
C10 N6 P3 N2 100.6(8) . . . . ?
C10 N6 P3 O3 -12.4(9) . . . . ?
C13 O4 P4 N9 117.9(5) . . . . ?
C13 O4 P4 N7 -112.5(6) . . . . ?
C13 O4 P4 N10 5.0(6) . . . . ?
P6 N9 P4 O4 117.4(5) . . . . ?
P6 N9 P4 N7 -8.6(7) . . . . ?
P6 N9 P4 N10 -138.3(5) . . . . ?
P5 N7 P4 O4 -118.6(5) . . . . ?
P5 N7 P4 N9 9.0(7) . . . . ?
P5 N7 P4 N10 136.3(5) . . . . ?
C14 N10 P4 O4 -25.2(6) . . . . ?
C14 N10 P4 N9 -141.0(5) . . . . ?
C14 N10 P4 N7 88.2(6) . . . . ?
P4 N7 P5 O5 112.9(6) . . . . ?
P4 N7 P5 N8 -13.3(8) . . . . ?
P4 N7 P5 N11 -141.5(6) . . . . ?
C17 O5 P5 N7 122.6(7) . . . . ?
C17 O5 P5 N8 -108.8(7) . . . . ?
C17 O5 P5 N11 7.5(8) . . . . ?
P6 N8 P5 N7 18.3(8) . . . . ?
P6 N8 P5 O5 -109.8(6) . . . . ?
P6 N8 P5 N11 145.4(6) . . . . ?
C18 N11 P5 N7 -143.6(6) . . . . ?
C18 N11 P5 O5 -26.4(7) . . . . ?
C18 N11 P5 N8 87.3(7) . . . . ?
P5 N8 P6 O6 107.4(6) . . . . ?
P5 N8 P6 N12 -147.7(6) . . . . ?
P5 N8 P6 N9 -18.1(8) . . . . ?
C21 O6 P6 N8 115.2(7) . . . . ?
C21 O6 P6 N12 1.6(7) . . . . ?
C21 O6 P6 N9 -116.0(7) . . . . ?
C22 N12 P6 N8 -123.8(6) . . . . ?
C22 N12 P6 O6 -8.1(7) . . . . ?
C22 N12 P6 N9 105.8(6) . . . . ?
P4 N9 P6 N8 12.9(7) . . . . ?
P4 N9 P6 O6 -114.0(5) . . . . ?
P4 N9 P6 N12 140.3(5) . . . . ?
P9 N15 P7 O7 -113.6(5) . . . . ?
P9 N15 P7 N13 9.5(6) . . . . ?
P9 N15 P7 N17 140.1(4) . . . . ?
C25 O7 P7 N15 -108.5(5) . . . . ?
C25 O7 P7 N13 125.7(5) . . . . ?
C25 O7 P7 N17 7.9(5) . . . . ?
P8 N13 P7 N15 -12.3(6) . . . . ?
P8 N13 P7 O7 112.7(5) . . . . ?
P8 N13 P7 N17 -141.7(4) . . . . ?
C26 N17 P7 N15 125.6(5) . . . . ?
C26 N17 P7 O7 9.0(6) . . . . ?
C26 N17 P7 N13 -104.2(5) . . . . ?
P7 N13 P8 N14 11.5(6) . . . . ?
P7 N13 P8 O8 -115.1(5) . . . . ?
P7 N13 P8 N18 140.7(4) . . . . ?
P9 N14 P8 N13 -7.7(6) . . . . ?
P9 N14 P8 O8 117.1(5) . . . . ?
P9 N14 P8 N18 -138.2(5) . . . . ?
C29 O8 P8 N13 -121.3(5) . . . . ?
C29 O8 P8 N14 111.8(5) . . . . ?
C29 O8 P8 N18 -3.7(6) . . . . ?
C30 N18 P8 N13 95.0(6) . . . . ?
C30 N18 P8 N14 -134.9(5) . . . . ?
C30 N18 P8 O8 -18.4(6) . . . . ?
P8 N14 P9 N15 5.4(6) . . . . ?
P8 N14 P9 O9 -121.2(5) . . . . ?
P8 N14 P9 N16 134.2(5) . . . . ?
P7 N15 P9 N14 -6.4(6) . . . . ?
P7 N15 P9 O9 118.5(5) . . . . ?
P7 N15 P9 N16 -136.4(4) . . . . ?
C33 O9 P9 N14 -110.1(5) . . . . ?
C33 O9 P9 N15 121.9(5) . . . . ?
C33 O9 P9 N16 6.8(5) . . . . ?
C34 N16 P9 N14 85.2(5) . . . . ?
C34 N16 P9 N15 -144.1(5) . . . . ?
C34 N16 P9 O9 -28.0(5) . . . . ?
P11 N19 P10 O10 -119.3(5) . . . . ?
P11 N19 P10 N21 7.7(6) . . . . ?
P11 N19 P10 N22 136.3(4) . . . . ?
C37 O10 P10 N19 -109.5(5) . . . . ?
C37 O10 P10 N21 121.6(5) . . . . ?
C37 O10 P10 N22 6.7(5) . . . . ?
P12 N21 P10 N19 -5.8(6) . . . . ?
P12 N21 P10 O10 119.2(4) . . . . ?
P12 N21 P10 N22 -135.4(4) . . . . ?
C38 N22 P10 N19 85.4(5) . . . . ?
C38 N22 P10 O10 -27.2(5) . . . . ?
C38 N22 P10 N21 -143.5(5) . . . . ?
C41 O11 P11 N19 133.4(5) . . . . ?
C41 O11 P11 N20 -98.4(5) . . . . ?
C41 O11 P11 N23 15.6(5) . . . . ?
P10 N19 P11 O11 115.4(4) . . . . ?
P10 N19 P11 N20 -11.2(6) . . . . ?
P10 N19 P11 N23 -139.1(4) . . . . ?
P12 N20 P11 O11 -112.1(5) . . . . ?
P12 N20 P11 N19 13.4(6) . . . . ?
P12 N20 P11 N23 143.3(4) . . . . ?
C42 N23 P11 O11 9.3(6) . . . . ?
C42 N23 P11 N19 -105.0(6) . . . . ?
C42 N23 P11 N20 124.7(5) . . . . ?
P10 N21 P12 O12 -118.2(5) . . . . ?
P10 N21 P12 N20 7.6(6) . . . . ?
P10 N21 P12 N24 137.3(4) . . . . ?
C45 O12 P12 N21 -112.6(5) . . . . ?
C45 O12 P12 N20 118.7(5) . . . . ?
C45 O12 P12 N24 1.6(5) . . . . ?
P11 N20 P12 N21 -11.8(6) . . . . ?
P11 N20 P12 O12 115.6(5) . . . . ?
P11 N20 P12 N24 -139.7(4) . . . . ?
C46 N24 P12 N21 138.2(5) . . . . ?
C46 N24 P12 O12 22.1(5) . . . . ?
C46 N24 P12 N20 -91.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        28.46
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.092
#===END
data_dkl7o-bhuv
_database_code_depnum_ccdc_archive 'CCDC 757632'
#TrackingRef 'asymmetricspirocylicphosphazene21.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Phosphazene 2 with Ethanol inclusion
;
_chemical_name_common            'Phosphazene 2 with Ethanol inclusion'
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C12 H27 N6 O3 P3), C2 H6 O'
_chemical_formula_sum            'C50 H114 N24 O13 P12'
_chemical_formula_weight         1631.29
_chemical_absolute_configuration ad

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.0247(8)
_cell_length_b                   20.0725(16)
_cell_length_c                   38.752(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7797.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9675
_cell_measurement_theta_min      2.270
_cell_measurement_theta_max      28.026

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3464
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            68731
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         28.31
_reflns_number_total             19285
_reflns_number_gt                17851
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+9.0608P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_number_reflns         19285
_refine_ls_number_parameters     916
_refine_ls_number_restraints     1620
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1445
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.8914(3) 0.57480(18) 0.89353(11) 0.0313(8) Uani 1 1 d U . .
H1A H 0.8918 0.5410 0.9122 0.038 Uiso 1 1 calc R . .
H1B H 0.9848 0.5848 0.8871 0.038 Uiso 1 1 calc R . .
C2 C 0.8142(3) 0.54914(18) 0.86239(10) 0.0293(7) Uani 1 1 d U . .
H2A H 0.8395 0.5752 0.8414 0.035 Uiso 1 1 calc R . .
C3 C 0.8338(4) 0.47506(19) 0.85558(12) 0.0373(9) Uani 1 1 d U . .
H3A H 0.9301 0.4658 0.8526 0.045 Uiso 1 1 calc R . .
H3B H 0.8023 0.4494 0.8758 0.045 Uiso 1 1 calc R . .
C4 C 0.7590(5) 0.4521(2) 0.82377(13) 0.0459(11) Uani 1 1 d U . .
H4A H 0.7739 0.4043 0.8203 0.069 Uiso 1 1 calc R . .
H4B H 0.7913 0.4767 0.8036 0.069 Uiso 1 1 calc R . .
H4C H 0.6634 0.4605 0.8268 0.069 Uiso 1 1 calc R . .
C5 C 0.3969(5) 0.7224(3) 0.98771(10) 0.0478(11) Uani 1 1 d U . .
H5A H 0.3483 0.7644 0.9925 0.057 Uiso 1 1 calc R . .
H5B H 0.4323 0.7049 1.0098 0.057 Uiso 1 1 calc R . .
C6 C 0.3028(4) 0.6715(2) 0.97125(9) 0.0380(9) Uani 1 1 d U . .
H6A H 0.3358 0.6254 0.9760 0.046 Uiso 1 1 calc R . .
C7 C 0.1582(5) 0.6779(3) 0.98288(11) 0.0613(15) Uani 1 1 d U . .
H7A H 0.1545 0.6735 1.0083 0.074 Uiso 1 1 calc R . .
H7B H 0.1254 0.7229 0.9769 0.074 Uiso 1 1 calc R . .
C8 C 0.0699(5) 0.6287(4) 0.96759(14) 0.084(2) Uani 1 1 d U . .
H8A H -0.0212 0.6358 0.9760 0.126 Uiso 1 1 calc R . .
H8B H 0.0998 0.5839 0.9741 0.126 Uiso 1 1 calc R . .
H8C H 0.0717 0.6332 0.9424 0.126 Uiso 1 1 calc R . .
C9 C 0.6378(5) 0.8818(2) 0.84916(16) 0.0588(14) Uani 1 1 d U . .
H9A H 0.7139 0.8931 0.8339 0.071 Uiso 1 1 calc R . .
H9B H 0.6144 0.9220 0.8627 0.071 Uiso 1 1 calc R . .
C10 C 0.5188(5) 0.8606(2) 0.82730(11) 0.0421(9) Uani 1 1 d U . .
H10A H 0.4352 0.8780 0.8381 0.051 Uiso 1 1 calc R . .
C11 C 0.5248(5) 0.8837(2) 0.79048(13) 0.0486(11) Uani 1 1 d U . .
H11A H 0.6099 0.8684 0.7802 0.058 Uiso 1 1 calc R . .
H11B H 0.5246 0.9330 0.7901 0.058 Uiso 1 1 calc R . .
C12 C 0.4092(5) 0.8582(2) 0.76840(12) 0.0511(12) Uani 1 1 d U . .
H12A H 0.4192 0.8746 0.7447 0.077 Uiso 1 1 calc R . .
H12B H 0.3247 0.8742 0.7780 0.077 Uiso 1 1 calc R . .
H12C H 0.4097 0.8093 0.7683 0.077 Uiso 1 1 calc R . .
C13 C -0.0082(3) 0.73569(19) 0.83419(9) 0.0286(7) Uani 1 1 d U . .
H13A H -0.0660 0.7208 0.8534 0.034 Uiso 1 1 calc R . .
H13B H -0.0656 0.7541 0.8157 0.034 Uiso 1 1 calc R . .
C14 C 0.0891(3) 0.78847(18) 0.84678(9) 0.0263(7) Uani 1 1 d U . .
H14A H 0.1135 0.8179 0.8269 0.032 Uiso 1 1 calc R . .
C15 C 0.0342(4) 0.83141(19) 0.87583(10) 0.0321(8) Uani 1 1 d U . .
H15A H 0.1001 0.8668 0.8810 0.039 Uiso 1 1 calc R . .
H15B H -0.0480 0.8535 0.8675 0.039 Uiso 1 1 calc R . .
C16 C 0.0023(5) 0.7950(2) 0.90891(10) 0.0373(9) Uani 1 1 d U . .
H16A H -0.0322 0.8267 0.9260 0.056 Uiso 1 1 calc R . .
H16B H 0.0834 0.7740 0.9179 0.056 Uiso 1 1 calc R . .
H16C H -0.0651 0.7608 0.9044 0.056 Uiso 1 1 calc R . .
C17 C 0.1927(4) 0.4587(2) 0.90152(12) 0.0429(10) Uani 1 1 d U A .
H17A H 0.1772 0.4101 0.8996 0.051 Uiso 1 1 calc R . .
H17B H 0.1171 0.4787 0.9143 0.051 Uiso 1 1 calc R . .
C18 C 0.3244(4) 0.4723(2) 0.92055(11) 0.0449(11) Uani 1 1 d U A .
H18A H 0.3063 0.4772 0.9458 0.054 Uiso 1 1 calc R . .
C19 C 0.4286(5) 0.4182(3) 0.91504(15) 0.0630(15) Uani 1 1 d U . .
H19A H 0.5162 0.4376 0.9153 0.076 Uiso 1 1 d R A .
H19C H 0.4151 0.3975 0.8930 0.076 Uiso 1 1 d R . .
C20A C 0.4167(7) 0.3678(3) 0.94274(17) 0.0481(15) Uani 0.550(7) 1 d PU A 1
H20A H 0.4821 0.3334 0.9395 0.072 Uiso 0.550(7) 1 d PR A 1
H20B H 0.4308 0.3890 0.9646 0.072 Uiso 0.550(7) 1 d PR A 1
H20C H 0.3290 0.3486 0.9422 0.072 Uiso 0.550(7) 1 d PR A 1
C20B C 0.5447(7) 0.4167(3) 0.93096(17) 0.0481(15) Uani 0.450(7) 1 d PRU A 2
H20D H 0.5954 0.3788 0.9235 0.072 Uiso 0.450(7) 1 d PR A 2
H20E H 0.5926 0.4568 0.9256 0.072 Uiso 0.450(7) 1 d PR A 2
H20F H 0.5305 0.4142 0.9554 0.072 Uiso 0.450(7) 1 d PR A 2
C21 C 0.5117(4) 0.5581(2) 0.75102(10) 0.0375(9) Uani 1 1 d U . .
H21A H 0.4950 0.5640 0.7260 0.045 Uiso 1 1 calc R . .
H21B H 0.5467 0.5126 0.7549 0.045 Uiso 1 1 calc R . .
C22 C 0.6118(4) 0.61052(17) 0.76401(9) 0.0262(7) Uani 1 1 d U . .
H22A H 0.7041 0.5918 0.7626 0.031 Uiso 1 1 calc R . .
C23 C 0.6067(5) 0.6750(2) 0.74431(11) 0.0413(10) Uani 1 1 d U . .
H23A H 0.5152 0.6934 0.7455 0.050 Uiso 1 1 calc R . .
H23B H 0.6274 0.6662 0.7197 0.050 Uiso 1 1 calc R . .
C24 C 0.7042(5) 0.7259(2) 0.75826(13) 0.0474(11) Uani 1 1 d U . .
H24A H 0.6971 0.7671 0.7448 0.071 Uiso 1 1 calc R . .
H24B H 0.7952 0.7084 0.7565 0.071 Uiso 1 1 calc R . .
H24C H 0.6833 0.7352 0.7825 0.071 Uiso 1 1 calc R . .
C25 C 0.8713(5) 0.4727(2) 0.71431(13) 0.0442(11) Uani 1 1 d U . .
H25A H 0.9304 0.4355 0.7074 0.053 Uiso 1 1 calc R . .
H25B H 0.8386 0.4643 0.7380 0.053 Uiso 1 1 calc R . .
C26 C 0.9464(4) 0.5386(2) 0.71278(11) 0.0349(8) Uani 1 1 d U . .
H26A H 0.8994 0.5720 0.7276 0.042 Uiso 1 1 calc R . .
C27 C 1.0881(5) 0.5314(3) 0.72512(14) 0.0571(14) Uani 1 1 d U . .
H27A H 1.1345 0.5747 0.7231 0.068 Uiso 1 1 calc R . .
H27B H 1.1355 0.4987 0.7104 0.068 Uiso 1 1 calc R . .
C28 C 1.0916(7) 0.5081(4) 0.76280(19) 0.110(3) Uani 1 1 d U . .
H28A H 1.1845 0.5029 0.7702 0.165 Uiso 1 1 calc R . .
H28B H 1.0453 0.4652 0.7648 0.165 Uiso 1 1 calc R . .
H28C H 1.0474 0.5412 0.7774 0.165 Uiso 1 1 calc R . .
C29 C 0.6741(4) 0.3889(2) 0.56182(14) 0.0479(11) Uani 1 1 d U . .
H29A H 0.5956 0.3855 0.5464 0.057 Uiso 1 1 calc R . .
H29B H 0.7083 0.3434 0.5663 0.057 Uiso 1 1 calc R . .
C30 C 0.7822(4) 0.4314(2) 0.54495(14) 0.0508(12) Uani 1 1 d U . .
H30A H 0.8716 0.4187 0.5543 0.061 Uiso 1 1 calc R . .
C31 C 0.7823(5) 0.4249(3) 0.50626(15) 0.0668(17) Uani 1 1 d U . .
H31A H 0.6935 0.4381 0.4974 0.080 Uiso 1 1 calc R . .
H31B H 0.7967 0.3776 0.5001 0.080 Uiso 1 1 calc R . .
C32 C 0.8878(6) 0.4669(3) 0.48879(17) 0.087(2) Uani 1 1 d U . .
H32A H 0.8814 0.4613 0.4637 0.130 Uiso 1 1 calc R . .
H32B H 0.9764 0.4527 0.4966 0.130 Uiso 1 1 calc R . .
H32C H 0.8742 0.5139 0.4947 0.130 Uiso 1 1 calc R . .
C33 C 0.3178(4) 0.6143(2) 0.65973(11) 0.0376(9) Uani 1 1 d U . .
H33A H 0.3209 0.6309 0.6838 0.045 Uiso 1 1 calc R . .
H33B H 0.2268 0.5974 0.6550 0.045 Uiso 1 1 calc R . .
C34 C 0.3524(4) 0.66974(19) 0.63478(11) 0.0335(8) Uani 1 1 d U . .
H34A H 0.3118 0.6601 0.6118 0.040 Uiso 1 1 calc R . .
C35 C 0.3062(4) 0.7372(2) 0.64722(12) 0.0434(10) Uani 1 1 d U . .
H35A H 0.2097 0.7351 0.6525 0.052 Uiso 1 1 calc R . .
H35B H 0.3537 0.7484 0.6689 0.052 Uiso 1 1 calc R . .
C36 C 0.3305(5) 0.7914(2) 0.62122(16) 0.0615(15) Uani 1 1 d U . .
H36A H 0.2999 0.8341 0.6306 0.092 Uiso 1 1 calc R . .
H36B H 0.2812 0.7814 0.6000 0.092 Uiso 1 1 calc R . .
H36C H 0.4260 0.7941 0.6161 0.092 Uiso 1 1 calc R . .
C37 C 1.2190(5) 0.5883(3) 0.55275(13) 0.0555(12) Uani 1 1 d U C .
H37A H 1.3036 0.5920 0.5658 0.067 Uiso 1 1 calc R . .
H37B H 1.2408 0.5836 0.5279 0.067 Uiso 1 1 calc R . .
C38 C 1.1413(4) 0.5277(3) 0.56504(14) 0.0515(12) Uani 1 1 d U . .
H38A H 1.0885 0.5088 0.5454 0.062 Uiso 1 1 calc R B 1
C39A C 1.2265(5) 0.4706(3) 0.58254(16) 0.0389(13) Uani 0.825(9) 1 d PU C 1
H39A H 1.2806 0.4896 0.6015 0.047 Uiso 0.825(9) 1 calc PR C 1
H39B H 1.1662 0.4366 0.5924 0.047 Uiso 0.825(9) 1 calc PR C 1
C39B C 1.2557(18) 0.4929(13) 0.5615(5) 0.030(4) Uani 0.175(9) 1 d PU C 2
H39C H 1.3155 0.5002 0.5805 0.036 Uiso 0.175(9) 1 d PR C 2
H39D H 1.3003 0.5015 0.5400 0.036 Uiso 0.175(9) 1 d PR C 2
C40A C 1.3182(6) 0.4383(3) 0.55588(18) 0.0609(19) Uani 0.825(9) 1 d PU C 1
H40A H 1.3713 0.4034 0.5670 0.091 Uiso 0.825(9) 1 calc PR C 1
H40B H 1.3779 0.4721 0.5462 0.091 Uiso 0.825(9) 1 calc PR C 1
H40C H 1.2643 0.4187 0.5374 0.091 Uiso 0.825(9) 1 calc PR C 1
C40B C 1.194(2) 0.4312(13) 0.5633(7) 0.042(6) Uani 0.175(9) 1 d PU C 2
H40D H 1.2610 0.3972 0.5613 0.063 Uiso 0.175(9) 1 d PR C 2
H40E H 1.1473 0.4261 0.5847 0.063 Uiso 0.175(9) 1 d PR C 2
H40F H 1.1323 0.4273 0.5445 0.063 Uiso 0.175(9) 1 d PR C 2
C41 C 0.6458(6) 0.7429(4) 0.50734(18) 0.099(2) Uani 1 1 d U D .
H41A H 0.6624 0.7512 0.4825 0.119 Uiso 1 1 calc R . .
H41B H 0.5910 0.7799 0.5165 0.119 Uiso 1 1 calc R . .
C42 C 0.5736(5) 0.6772(4) 0.51211(13) 0.0700(16) Uani 1 1 d U D .
H42A H 0.4752 0.6853 0.5120 0.084 Uiso 1 1 calc R . .
C43 C 0.6075(6) 0.6269(6) 0.48438(16) 0.110(3) Uani 1 1 d U . .
H43A H 0.5807 0.5842 0.4932 0.132 Uiso 1 1 d R D .
H43B H 0.7029 0.6258 0.4822 0.132 Uiso 1 1 d R . .
C44A C 0.5577(11) 0.6296(10) 0.4539(3) 0.103(3) Uani 0.517(9) 1 d PU D 1
H44A H 0.5889 0.5931 0.4400 0.154 Uiso 0.517(9) 1 d PR D 1
H44B H 0.4621 0.6286 0.4549 0.154 Uiso 0.517(9) 1 d PR D 1
H44C H 0.5864 0.6709 0.4438 0.154 Uiso 0.517(9) 1 d PR D 1
C45 C 0.9239(4) 0.8261(2) 0.65872(12) 0.0397(9) Uani 1 1 d U . .
H45A H 0.9041 0.8744 0.6592 0.048 Uiso 1 1 calc R . .
H45B H 1.0107 0.8184 0.6702 0.048 Uiso 1 1 calc R . .
C46 C 0.8136(4) 0.78699(18) 0.67688(11) 0.0315(8) Uani 1 1 d U . .
H46A H 0.8345 0.7838 0.7021 0.038 Uiso 1 1 calc R . .
C47 C 0.6736(4) 0.8161(2) 0.67225(12) 0.0397(9) Uani 1 1 d U . .
H47A H 0.6574 0.8240 0.6474 0.048 Uiso 1 1 calc R . .
H47B H 0.6071 0.7831 0.6804 0.048 Uiso 1 1 calc R . .
C48 C 0.6537(6) 0.8811(2) 0.69183(15) 0.0581(14) Uani 1 1 d U . .
H48A H 0.5629 0.8975 0.6879 0.087 Uiso 1 1 calc R . .
H48B H 0.7181 0.9142 0.6836 0.087 Uiso 1 1 calc R . .
H48C H 0.6673 0.8733 0.7166 0.087 Uiso 1 1 calc R . .
C49 C 0.1032(5) 0.7177(3) 0.73537(12) 0.0481(11) Uani 1 1 d U . .
H49A H 0.0463 0.6916 0.7512 0.058 Uiso 1 1 calc R . .
H49B H 0.0695 0.7110 0.7116 0.058 Uiso 1 1 calc R . .
C50 C 0.0940(6) 0.7905(2) 0.74460(13) 0.0536(12) Uani 1 1 d U . .
H50A H 0.0010 0.8052 0.7428 0.080 Uiso 1 1 calc R . .
H50B H 0.1492 0.8166 0.7287 0.080 Uiso 1 1 calc R . .
H50C H 0.1257 0.7971 0.7683 0.080 Uiso 1 1 calc R . .
C44B C 0.5288(12) 0.5671(10) 0.4830(3) 0.103(3) Uani 0.483(9) 1 d PU D 2
H44D H 0.5601 0.5389 0.4647 0.154 Uiso 0.483(9) 1 d PR D 2
H44E H 0.5355 0.5438 0.5045 0.154 Uiso 0.483(9) 1 d PR D 2
H44F H 0.4375 0.5790 0.4788 0.154 Uiso 0.483(9) 1 d PR D 2
N1 N 0.5667(3) 0.64411(16) 0.91989(8) 0.0286(6) Uani 1 1 d U . .
N2 N 0.4767(3) 0.76221(17) 0.89773(8) 0.0320(7) Uani 1 1 d U . .
N3 N 0.6712(3) 0.69918(15) 0.86256(8) 0.0272(6) Uani 1 1 d U . .
N4 N 0.6761(3) 0.56541(14) 0.87250(8) 0.0263(6) Uani 1 1 d U . .
H4D H 0.6059 0.5397 0.8695 0.032 Uiso 1 1 calc R . .
N5 N 0.5206(3) 0.78744(16) 0.83016(8) 0.0313(7) Uani 1 1 d U . .
H5C H 0.4914 0.7599 0.8142 0.038 Uiso 1 1 calc R . .
N6 N 0.3167(3) 0.68625(18) 0.93475(7) 0.0324(7) Uani 1 1 d U . .
H6B H 0.2518 0.6846 0.9195 0.039 Uiso 1 1 calc R . .
N7 N 0.2132(3) 0.61915(14) 0.86924(7) 0.0233(6) Uani 1 1 d U . .
N8 N 0.4030(3) 0.54816(14) 0.83759(7) 0.0213(5) Uani 1 1 d U . .
N9 N 0.3222(3) 0.66493(14) 0.81075(7) 0.0221(5) Uani 1 1 d U . .
N10 N 0.2063(3) 0.74947(15) 0.85674(7) 0.0261(6) Uani 1 1 d U . .
H10B H 0.2688 0.7649 0.8705 0.031 Uiso 1 1 calc R . .
N11 N 0.3621(3) 0.53591(17) 0.90636(8) 0.0307(7) Uani 1 1 d U . .
H11C H 0.4150 0.5638 0.9173 0.037 Uiso 1 1 calc R A .
N12 N 0.5748(3) 0.61803(15) 0.80005(7) 0.0262(6) Uani 1 1 d U . .
H12D H 0.6310 0.6303 0.8163 0.031 Uiso 1 1 calc R . .
N13 N 0.8064(3) 0.49850(15) 0.62462(9) 0.0351(7) Uani 1 1 d U . .
N14 N 0.5727(3) 0.54750(15) 0.60205(8) 0.0287(6) Uani 1 1 d U . .
N15 N 0.6724(3) 0.58577(15) 0.66347(8) 0.0289(6) Uani 1 1 d U . .
N16 N 0.9320(3) 0.55806(16) 0.67646(9) 0.0332(7) Uani 1 1 d U . .
H16D H 0.9919 0.5804 0.6646 0.040 Uiso 1 1 calc R . .
N17 N 0.7465(3) 0.49910(16) 0.55673(9) 0.0334(7) Uani 1 1 d U . .
H17C H 0.7544 0.5356 0.5443 0.040 Uiso 1 1 calc R . .
N18 N 0.4989(3) 0.66476(14) 0.63226(9) 0.0301(7) Uani 1 1 d U . .
H18B H 0.5521 0.6988 0.6285 0.036 Uiso 1 1 calc R . .
N19 N 0.8803(3) 0.63475(18) 0.55441(8) 0.0326(7) Uani 1 1 d U . .
N20 N 0.7561(3) 0.72516(15) 0.59360(8) 0.0301(7) Uani 1 1 d U . .
N21 N 0.9957(3) 0.67735(15) 0.61322(7) 0.0261(6) Uani 1 1 d U . .
N22 N 0.6152(3) 0.65832(19) 0.54650(9) 0.0406(8) Uani 1 1 d U . .
H22B H 0.5662 0.6335 0.5603 0.049 Uiso 1 1 calc R D .
N23 N 0.8274(3) 0.72098(15) 0.66098(8) 0.0280(6) Uani 1 1 d U . .
H23C H 0.8120 0.6831 0.6717 0.034 Uiso 1 1 calc R . .
N24 N 1.0523(3) 0.55624(18) 0.59015(10) 0.0418(8) Uani 1 1 d U C .
H24D H 1.0256 0.5354 0.6089 0.050 Uiso 1 1 calc R . .
O1 O 0.8245(2) 0.63468(13) 0.90492(7) 0.0335(6) Uani 1 1 d U . .
O2 O 0.5040(3) 0.73465(17) 0.96407(7) 0.0450(7) Uani 1 1 d U . .
O3 O 0.6756(3) 0.82941(13) 0.87209(8) 0.0385(6) Uani 1 1 d U . .
O4 O 0.0698(2) 0.67996(12) 0.82103(6) 0.0255(5) Uani 1 1 d U . .
O5 O 0.2037(2) 0.48813(12) 0.86761(7) 0.0307(5) Uani 1 1 d U . .
O6 O 0.3907(3) 0.56827(12) 0.77032(6) 0.0272(5) Uani 1 1 d U . .
O7 O 0.7623(3) 0.47837(15) 0.69103(9) 0.0527(9) Uani 1 1 d U . .
O8 O 0.6372(3) 0.42056(13) 0.59384(8) 0.0416(7) Uani 1 1 d U . .
O9 O 0.4149(3) 0.56160(13) 0.65495(7) 0.0345(6) Uani 1 1 d U . .
O10 O 1.1385(3) 0.64791(18) 0.55812(8) 0.0462(8) Uani 1 1 d U . .
O11 O 0.7716(3) 0.73892(19) 0.52592(8) 0.0542(9) Uani 1 1 d U . .
O12 O 0.9279(3) 0.80228(12) 0.62369(7) 0.0341(6) Uani 1 1 d U . .
O13 O 0.2366(4) 0.69452(19) 0.73754(9) 0.0556(9) Uani 1 1 d U . .
H13D H 0.2393 0.6540 0.7321 0.083 Uiso 1 1 calc R . .
P1 P 0.67557(8) 0.63956(5) 0.89024(2) 0.02606(19) Uani 1 1 d U . .
P2 P 0.58455(9) 0.76471(5) 0.86716(3) 0.02680(19) Uani 1 1 d U . .
P3 P 0.47168(10) 0.70643(5) 0.92628(2) 0.0294(2) Uani 1 1 d U . .
P4 P 0.21113(8) 0.67475(4) 0.84007(2) 0.02124(16) Uani 1 1 d U . .
P5 P 0.29878(8) 0.55236(5) 0.86831(2) 0.02258(17) Uani 1 1 d U A .
P6 P 0.41637(8) 0.60118(4) 0.80720(2) 0.02033(16) Uani 1 1 d U . .
P7 P 0.78818(10) 0.53211(4) 0.66120(3) 0.0296(2) Uani 1 1 d U . .
P8 P 0.68991(10) 0.49579(4) 0.59634(3) 0.0298(2) Uani 1 1 d U . .
P9 P 0.55001(9) 0.58797(4) 0.63738(2) 0.02483(18) Uani 1 1 d U . .
P10 P 1.00627(9) 0.63253(5) 0.57975(2) 0.02649(19) Uani 1 1 d U C .
P11 P 0.76259(10) 0.68762(5) 0.55747(3) 0.0313(2) Uani 1 1 d U D .
P12 P 0.87561(9) 0.72716(4) 0.62053(2) 0.02403(18) Uani 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0142(16) 0.0279(18) 0.052(2) 0.0105(16) -0.0009(15) 0.0046(13)
C2 0.0154(15) 0.0267(17) 0.046(2) 0.0092(15) 0.0024(14) 0.0038(13)
C3 0.0229(19) 0.0243(18) 0.064(3) 0.0065(17) 0.0018(17) 0.0087(15)
C4 0.040(2) 0.035(2) 0.062(3) -0.008(2) -0.001(2) 0.0128(19)
C5 0.060(3) 0.063(3) 0.0198(17) -0.0071(18) -0.0042(17) 0.016(2)
C6 0.034(2) 0.060(3) 0.0198(16) -0.0010(16) 0.0046(14) 0.0170(19)
C7 0.039(2) 0.123(5) 0.0211(19) 0.006(2) 0.0142(17) 0.028(3)
C8 0.033(3) 0.176(7) 0.043(3) 0.010(4) 0.011(2) -0.014(4)
C9 0.044(3) 0.028(2) 0.104(4) 0.021(2) -0.016(3) -0.0051(19)
C10 0.039(2) 0.040(2) 0.047(2) 0.0038(18) 0.0023(18) 0.0155(19)
C11 0.048(3) 0.033(2) 0.065(3) 0.015(2) 0.003(2) 0.0096(19)
C12 0.059(3) 0.047(3) 0.047(2) 0.007(2) 0.003(2) 0.022(2)
C13 0.0171(15) 0.0344(19) 0.0344(18) -0.0053(14) -0.0035(14) 0.0047(14)
C14 0.0187(16) 0.0302(18) 0.0300(17) 0.0030(13) 0.0049(13) 0.0056(13)
C15 0.0307(19) 0.0262(17) 0.039(2) -0.0012(15) 0.0048(15) 0.0050(15)
C16 0.043(2) 0.035(2) 0.0339(19) -0.0026(16) 0.0086(17) 0.0038(18)
C17 0.0253(19) 0.046(2) 0.057(3) 0.029(2) 0.0135(18) 0.0037(17)
C18 0.034(2) 0.061(3) 0.039(2) 0.028(2) 0.0107(17) 0.0093(19)
C19 0.040(3) 0.070(3) 0.079(4) 0.042(3) 0.010(2) 0.023(2)
C20A 0.053(4) 0.037(3) 0.055(4) 0.002(3) -0.017(3) 0.001(3)
C20B 0.053(4) 0.037(3) 0.055(4) 0.002(3) -0.017(3) 0.001(3)
C21 0.041(2) 0.037(2) 0.0344(19) -0.0068(16) 0.0107(17) 0.0023(18)
C22 0.0251(17) 0.0212(16) 0.0323(17) 0.0024(13) 0.0095(14) 0.0043(13)
C23 0.049(3) 0.036(2) 0.038(2) 0.0048(17) 0.0160(19) 0.0011(19)
C24 0.049(3) 0.033(2) 0.060(3) 0.0055(19) 0.019(2) -0.005(2)
C25 0.037(2) 0.041(2) 0.055(3) 0.021(2) -0.0117(19) -0.0105(19)
C26 0.0245(19) 0.037(2) 0.043(2) 0.0088(17) 0.0010(15) -0.0066(16)
C27 0.036(2) 0.060(3) 0.076(3) 0.030(3) -0.015(2) -0.018(2)
C28 0.075(5) 0.152(7) 0.104(5) 0.073(5) -0.053(4) -0.079(5)
C29 0.032(2) 0.030(2) 0.081(3) -0.025(2) 0.003(2) 0.0011(17)
C30 0.025(2) 0.041(2) 0.087(3) -0.030(2) 0.010(2) -0.0003(18)
C31 0.038(3) 0.078(4) 0.085(4) -0.053(3) 0.027(3) -0.015(2)
C32 0.064(4) 0.099(5) 0.098(4) -0.072(4) 0.051(3) -0.041(3)
C33 0.0201(18) 0.047(2) 0.046(2) -0.0062(18) 0.0120(16) -0.0038(16)
C34 0.0173(16) 0.0321(18) 0.051(2) -0.0063(17) 0.0041(15) -0.0011(14)
C35 0.023(2) 0.044(2) 0.063(3) -0.018(2) 0.0001(18) 0.0056(18)
C36 0.047(3) 0.033(2) 0.105(4) -0.008(2) -0.012(3) 0.012(2)
C37 0.029(2) 0.091(3) 0.047(3) -0.014(2) 0.0045(19) 0.016(2)
C38 0.024(2) 0.064(3) 0.067(3) -0.027(2) -0.0062(19) 0.0151(19)
C39A 0.027(3) 0.046(3) 0.043(3) -0.002(2) 0.006(2) 0.008(2)
C39B 0.004(7) 0.069(8) 0.017(9) -0.018(8) -0.004(6) 0.002(6)
C40A 0.046(4) 0.065(4) 0.072(4) -0.020(3) 0.001(3) 0.027(3)
C40B 0.027(12) 0.055(8) 0.043(13) 0.010(11) 0.008(10) 0.012(8)
C41 0.054(3) 0.157(6) 0.087(4) 0.082(4) -0.036(3) -0.024(4)
C42 0.029(2) 0.134(5) 0.047(3) 0.021(3) -0.010(2) -0.009(3)
C43 0.038(3) 0.236(8) 0.057(3) -0.016(5) 0.004(3) -0.018(5)
C44A 0.046(4) 0.231(10) 0.031(3) -0.031(5) -0.008(3) -0.012(6)
C45 0.034(2) 0.0250(18) 0.061(3) -0.0053(18) 0.0008(19) -0.0026(16)
C46 0.0280(19) 0.0252(17) 0.041(2) -0.0042(15) 0.0028(15) -0.0023(14)
C47 0.030(2) 0.035(2) 0.054(2) 0.0022(18) 0.0061(18) 0.0058(17)
C48 0.060(3) 0.039(2) 0.075(4) 0.002(2) 0.022(3) 0.016(2)
C49 0.038(2) 0.065(3) 0.041(2) 0.007(2) -0.0007(19) 0.005(2)
C50 0.056(3) 0.048(3) 0.056(3) 0.005(2) -0.002(2) 0.002(2)
C44B 0.046(4) 0.231(10) 0.031(3) -0.031(5) -0.008(3) -0.012(6)
N1 0.0194(14) 0.0327(16) 0.0335(15) 0.0052(13) -0.0063(12) 0.0040(12)
N2 0.0295(17) 0.0353(17) 0.0313(15) -0.0023(13) -0.0020(12) 0.0098(13)
N3 0.0149(13) 0.0274(14) 0.0393(16) 0.0004(12) -0.0005(12) 0.0024(11)
N4 0.0129(13) 0.0231(14) 0.0430(17) 0.0034(12) -0.0013(11) 0.0033(11)
N5 0.0252(16) 0.0338(16) 0.0348(16) 0.0047(13) -0.0053(12) 0.0071(13)
N6 0.0213(15) 0.056(2) 0.0199(13) -0.0016(13) 0.0006(11) 0.0128(14)
N7 0.0148(13) 0.0321(14) 0.0230(13) 0.0024(11) 0.0020(11) 0.0021(11)
N8 0.0150(13) 0.0233(13) 0.0256(13) 0.0037(11) 0.0013(10) -0.0011(10)
N9 0.0190(13) 0.0262(14) 0.0211(13) 0.0048(10) 0.0018(10) 0.0005(11)
N10 0.0174(14) 0.0311(15) 0.0297(14) -0.0065(11) -0.0030(11) 0.0064(12)
N11 0.0197(15) 0.0445(18) 0.0280(15) 0.0114(13) 0.0012(12) 0.0068(13)
N12 0.0188(14) 0.0328(16) 0.0271(14) 0.0010(12) 0.0034(11) -0.0029(12)
N13 0.0299(17) 0.0194(14) 0.056(2) -0.0014(13) -0.0048(15) 0.0037(13)
N14 0.0207(14) 0.0284(15) 0.0370(16) -0.0059(12) 0.0025(12) 0.0029(12)
N15 0.0260(15) 0.0287(15) 0.0319(15) 0.0039(12) 0.0050(12) -0.0051(12)
N16 0.0255(16) 0.0296(16) 0.0445(18) 0.0098(14) -0.0021(13) -0.0041(13)
N17 0.0263(16) 0.0248(15) 0.0493(19) -0.0105(14) 0.0069(14) 0.0020(12)
N18 0.0187(14) 0.0179(13) 0.0538(19) -0.0036(13) 0.0061(13) 0.0007(11)
N19 0.0232(15) 0.0452(19) 0.0295(15) 0.0007(14) 0.0024(12) -0.0022(14)
N20 0.0219(15) 0.0275(15) 0.0410(17) 0.0115(13) -0.0010(12) 0.0056(12)
N21 0.0204(14) 0.0258(14) 0.0320(15) 0.0021(11) -0.0025(11) 0.0023(12)
N22 0.0219(16) 0.051(2) 0.049(2) 0.0133(16) -0.0051(14) -0.0021(15)
N23 0.0268(15) 0.0217(14) 0.0356(16) 0.0033(12) 0.0046(12) -0.0026(12)
N24 0.0272(18) 0.0393(18) 0.059(2) -0.0057(16) 0.0024(15) 0.0143(15)
O1 0.0178(12) 0.0339(14) 0.0487(16) 0.0015(12) -0.0091(11) 0.0037(11)
O2 0.0471(18) 0.060(2) 0.0278(13) -0.0089(13) -0.0105(13) 0.0020(16)
O3 0.0340(15) 0.0262(13) 0.0555(18) 0.0016(12) -0.0107(13) 0.0012(11)
O4 0.0188(12) 0.0293(13) 0.0284(12) -0.0015(10) -0.0052(9) 0.0022(10)
O5 0.0213(12) 0.0304(13) 0.0403(14) 0.0125(11) 0.0030(11) -0.0039(10)
O6 0.0284(13) 0.0280(13) 0.0253(12) -0.0045(10) 0.0021(10) -0.0025(10)
O7 0.0458(18) 0.0403(16) 0.072(2) 0.0356(16) -0.0217(16) -0.0227(14)
O8 0.0404(17) 0.0225(13) 0.0620(19) -0.0083(13) 0.0025(14) -0.0041(12)
O9 0.0229(13) 0.0310(14) 0.0497(16) 0.0044(12) 0.0080(11) -0.0064(11)
O10 0.0231(14) 0.076(2) 0.0396(16) 0.0086(15) 0.0080(12) -0.0032(15)
O11 0.0365(17) 0.081(2) 0.0451(17) 0.0422(17) -0.0078(13) -0.0091(16)
O12 0.0325(14) 0.0186(11) 0.0513(16) 0.0074(11) 0.0080(12) -0.0036(11)
O13 0.055(2) 0.057(2) 0.055(2) -0.0006(16) 0.0033(16) 0.0142(17)
P1 0.0124(4) 0.0279(4) 0.0379(5) 0.0036(4) -0.0039(3) 0.0039(3)
P2 0.0189(4) 0.0266(4) 0.0349(5) 0.0013(4) -0.0054(4) 0.0043(3)
P3 0.0257(5) 0.0388(5) 0.0237(4) -0.0040(4) -0.0055(3) 0.0095(4)
P4 0.0145(4) 0.0272(4) 0.0221(4) 0.0019(3) -0.0018(3) 0.0027(3)
P5 0.0134(4) 0.0309(4) 0.0235(4) 0.0070(3) 0.0014(3) 0.0003(3)
P6 0.0156(4) 0.0238(4) 0.0216(4) 0.0003(3) 0.0019(3) -0.0008(3)
P7 0.0273(5) 0.0184(4) 0.0430(5) 0.0126(4) -0.0035(4) -0.0042(4)
P8 0.0245(5) 0.0185(4) 0.0465(5) -0.0040(4) 0.0006(4) 0.0030(4)
P9 0.0196(4) 0.0196(4) 0.0353(5) 0.0020(3) 0.0068(3) -0.0017(3)
P10 0.0170(4) 0.0333(5) 0.0292(4) 0.0035(4) 0.0026(3) 0.0022(4)
P11 0.0211(5) 0.0396(5) 0.0333(5) 0.0180(4) -0.0029(4) -0.0013(4)
P12 0.0212(4) 0.0166(4) 0.0342(5) 0.0066(3) 0.0024(3) 0.0013(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O1 1.446(4) . ?
C1 C2 1.523(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N4 1.476(4) . ?
C2 C3 1.523(5) . ?
C2 H2A 1.0000 . ?
C3 C4 1.515(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O2 1.433(6) . ?
C5 C6 1.531(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N6 1.452(4) . ?
C6 C7 1.524(6) . ?
C6 H6A 1.0000 . ?
C7 C8 1.451(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O3 1.428(5) . ?
C9 C10 1.524(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N5 1.473(5) . ?
C10 C11 1.501(6) . ?
C10 H10A 1.0000 . ?
C11 C12 1.529(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O4 1.457(4) . ?
C13 C14 1.521(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N10 1.463(4) . ?
C14 C15 1.521(5) . ?
C14 H14A 1.0000 . ?
C15 C16 1.510(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O5 1.445(5) . ?
C17 C18 1.536(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N11 1.441(5) . ?
C18 C19 1.521(6) . ?
C18 H18A 1.0000 . ?
C19 C20B 1.317(9) . ?
C19 C20A 1.481(8) . ?
C19 H19A 0.9601 . ?
C19 H19C 0.9601 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9601 . ?
C20A H20C 0.9599 . ?
C20A H20F 1.5533 . ?
C20B H19A 0.7895 . ?
C20B H20D 0.9599 . ?
C20B H20E 0.9598 . ?
C20B H20F 0.9602 . ?
C21 O6 1.440(5) . ?
C21 C22 1.538(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N12 1.453(4) . ?
C22 C23 1.503(5) . ?
C22 H22A 1.0000 . ?
C23 C24 1.514(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O7 1.421(5) . ?
C25 C26 1.523(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N16 1.468(5) . ?
C26 C27 1.506(6) . ?
C26 H26A 1.0000 . ?
C27 C28 1.534(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O8 1.442(5) . ?
C29 C30 1.525(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N17 1.478(5) . ?
C30 C31 1.505(8) . ?
C30 H30A 1.0000 . ?
C31 C32 1.513(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O9 1.449(5) . ?
C33 C34 1.515(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N18 1.475(4) . ?
C34 C35 1.511(5) . ?
C34 H34A 1.0000 . ?
C35 C36 1.502(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O10 1.458(6) . ?
C37 C38 1.521(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39B 1.35(2) . ?
C38 N24 1.439(5) . ?
C38 C39A 1.582(7) . ?
C38 H38A 1.0000 . ?
C39A C40A 1.528(8) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A H39C 1.0745 . ?
C39A H40E 1.1993 . ?
C39B C40B 1.39(4) . ?
C39B H39C 0.9599 . ?
C39B H39D 0.9599 . ?
C40A H39C 1.5674 . ?
C40A H39D 1.4199 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40A H40D 1.0271 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9599 . ?
C40B H40F 0.9600 . ?
C41 O11 1.455(6) . ?
C41 C42 1.516(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N22 1.447(6) . ?
C42 C43 1.514(10) . ?
C42 H42A 1.0000 . ?
C43 C44A 1.284(11) . ?
C43 C44B 1.437(19) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9601 . ?
C44A H44A 0.9601 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C45 O12 1.440(5) . ?
C45 C46 1.527(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N23 1.468(5) . ?
C46 C47 1.530(6) . ?
C46 H46A 1.0000 . ?
C47 C48 1.522(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 O13 1.419(6) . ?
C49 C50 1.506(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C44B H43A 0.7381 . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?
N1 P1 1.587(3) . ?
N1 P3 1.592(3) . ?
N2 P3 1.575(3) . ?
N2 P2 1.604(3) . ?
N3 P2 1.586(3) . ?
N3 P1 1.608(3) . ?
N4 P1 1.640(3) . ?
N4 H4D 0.8800 . ?
N5 P2 1.636(3) . ?
N5 H5C 0.8800 . ?
N6 P3 1.639(3) . ?
N6 H6B 0.8800 . ?
N7 P4 1.588(3) . ?
N7 P5 1.592(3) . ?
N8 P5 1.586(3) . ?
N8 P6 1.593(3) . ?
N9 P6 1.596(3) . ?
N9 P4 1.603(3) . ?
N10 P4 1.634(3) . ?
N10 H10B 0.8800 . ?
N11 P5 1.639(3) . ?
N11 H11C 0.8800 . ?
N12 P6 1.647(3) . ?
N12 H12D 0.8800 . ?
N13 P7 1.580(4) . ?
N13 P8 1.602(4) . ?
N14 P8 1.583(3) . ?
N14 P9 1.608(3) . ?
N15 P7 1.586(3) . ?
N15 P9 1.591(3) . ?
N16 P7 1.643(3) . ?
N16 H16D 0.8800 . ?
N17 P8 1.638(4) . ?
N17 H17C 0.8800 . ?
N18 P9 1.636(3) . ?
N18 H18B 0.8800 . ?
N19 P11 1.592(3) . ?
N19 P10 1.600(3) . ?
N20 P12 1.589(3) . ?
N20 P11 1.591(4) . ?
N21 P10 1.582(3) . ?
N21 P12 1.590(3) . ?
N22 P11 1.646(4) . ?
N22 H22B 0.8800 . ?
N23 P12 1.645(3) . ?
N23 H23C 0.8800 . ?
N24 P10 1.650(4) . ?
N24 H24D 0.8800 . ?
O1 P1 1.600(3) . ?
O2 P3 1.604(3) . ?
O3 P2 1.599(3) . ?
O4 P4 1.601(2) . ?
O5 P5 1.603(3) . ?
O6 P6 1.595(2) . ?
O7 P7 1.602(3) . ?
O8 P8 1.603(3) . ?
O9 P9 1.606(3) . ?
O10 P10 1.598(3) . ?
O11 P11 1.601(3) . ?
O12 P12 1.601(3) . ?
O13 H13D 0.8400 . ?

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
O1 C1 C2 106.7(3) . . ?
O1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
O1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
N4 C2 C3 112.5(3) . . ?
N4 C2 C1 101.0(3) . . ?
C3 C2 C1 113.7(3) . . ?
N4 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C4 C3 C2 112.0(3) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 108.0(3) . . ?
O2 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
O2 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N6 C6 C7 111.2(3) . . ?
N6 C6 C5 102.2(4) . . ?
C7 C6 C5 114.0(4) . . ?
N6 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C8 C7 C6 113.7(5) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 110.3(4) . . ?
O3 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
O3 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N5 C10 C11 112.2(4) . . ?
N5 C10 C9 103.1(3) . . ?
C11 C10 C9 114.2(4) . . ?
N5 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C10 C11 C12 113.5(4) . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 C14 107.6(3) . . ?
O4 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
O4 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N10 C14 C13 103.1(3) . . ?
N10 C14 C15 113.5(3) . . ?
C13 C14 C15 113.6(3) . . ?
N10 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C16 C15 C14 115.5(3) . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 107.4(3) . . ?
O5 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O5 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
N11 C18 C19 113.5(4) . . ?
N11 C18 C17 101.5(3) . . ?
C19 C18 C17 113.3(5) . . ?
N11 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C20B C19 C20A 73.5(4) . . ?
C20B C19 C18 123.9(6) . . ?
C20A C19 C18 109.3(5) . . ?
C20B C19 H19A 36.5 . . ?
C20A C19 H19A 110.0 . . ?
C18 C19 H19A 109.7 . . ?
C20B C19 H19C 122.1 . . ?
C20A C19 H19C 109.7 . . ?
C18 C19 H19C 109.7 . . ?
H19A C19 H19C 108.4 . . ?
C19 C20A H20A 110.0 . . ?
C19 C20A H20B 109.0 . . ?
H20A C20A H20B 109.5 . . ?
C19 C20A H20C 109.4 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19 C20A H20F 76.1 . . ?
H20A C20A H20F 88.3 . . ?
H20B C20A H20F 49.2 . . ?
H20C C20A H20F 157.1 . . ?
C19 C20B H19A 46.3 . . ?
C19 C20B H20D 110.2 . . ?
H19A C20B H20D 112.4 . . ?
C19 C20B H20E 108.8 . . ?
H19A C20B H20E 64.5 . . ?
H20D C20B H20E 109.5 . . ?
C19 C20B H20F 109.5 . . ?
H19A C20B H20F 137.1 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O6 C21 C22 106.5(3) . . ?
O6 C21 H21A 110.4 . . ?
C22 C21 H21A 110.4 . . ?
O6 C21 H21B 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
N12 C22 C23 113.0(3) . . ?
N12 C22 C21 102.6(3) . . ?
C23 C22 C21 113.6(3) . . ?
N12 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C22 C23 C24 112.2(4) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C25 C26 106.6(3) . . ?
O7 C25 H25A 110.4 . . ?
C26 C25 H25A 110.4 . . ?
O7 C25 H25B 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
N16 C26 C27 115.0(3) . . ?
N16 C26 C25 102.7(3) . . ?
C27 C26 C25 111.8(4) . . ?
N16 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C26 C27 C28 110.7(5) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8 C29 C30 107.7(3) . . ?
O8 C29 H29A 110.2 . . ?
C30 C29 H29A 110.2 . . ?
O8 C29 H29B 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
N17 C30 C31 112.8(5) . . ?
N17 C30 C29 102.1(3) . . ?
C31 C30 C29 112.3(4) . . ?
N17 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C30 C31 C32 113.5(4) . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9 C33 C34 107.5(3) . . ?
O9 C33 H33A 110.2 . . ?
C34 C33 H33A 110.2 . . ?
O9 C33 H33B 110.2 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
N18 C34 C35 112.8(3) . . ?
N18 C34 C33 102.7(3) . . ?
C35 C34 C33 112.6(4) . . ?
N18 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C36 C35 C34 112.7(4) . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O10 C37 C38 109.1(3) . . ?
O10 C37 H37A 109.9 . . ?
C38 C37 H37A 109.9 . . ?
O10 C37 H37B 109.9 . . ?
C38 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C39B C38 N24 143.2(10) . . ?
C39B C38 C37 86.9(12) . . ?
N24 C38 C37 102.2(4) . . ?
C39B C38 C39A 37.8(11) . . ?
N24 C38 C39A 109.5(4) . . ?
C37 C38 C39A 115.9(4) . . ?
C39B C38 H38A 100.2 . . ?
N24 C38 H38A 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C39A C38 H38A 109.7 . . ?
C40A C39A C38 110.1(5) . . ?
C40A C39A H39A 109.6 . . ?
C38 C39A H39A 109.6 . . ?
C40A C39A H39B 109.6 . . ?
C38 C39A H39B 109.6 . . ?
H39A C39A H39B 108.2 . . ?
C40A C39A H39C 71.7 . . ?
C38 C39A H39C 90.9 . . ?
H39A C39A H39C 52.3 . . ?
H39B C39A H39C 156.5 . . ?
C40A C39A H40E 97.4 . . ?
C38 C39A H40E 102.3 . . ?
H39A C39A H40E 126.6 . . ?
H39B C39A H40E 18.8 . . ?
H39C C39A H40E 165.3 . . ?
C38 C39B C40B 94.5(16) . . ?
C38 C39B H39C 112.0 . . ?
C40B C39B H39C 112.1 . . ?
C38 C39B H39D 113.1 . . ?
C40B C39B H39D 114.2 . . ?
H39C C39B H39D 110.2 . . ?
C39A C40A H39C 40.6 . . ?
C39A C40A H39D 80.6 . . ?
H39C C40A H39D 63.4 . . ?
C39A C40A H40A 109.5 . . ?
H39C C40A H40A 108.1 . . ?
H39D C40A H40A 153.9 . . ?
C39A C40A H40B 109.5 . . ?
H39C C40A H40B 72.3 . . ?
H39D C40A H40B 45.0 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H39C C40A H40C 138.9 . . ?
H39D C40A H40C 88.4 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C40A H40D 82.3 . . ?
H39C C40A H40D 120.2 . . ?
H39D C40A H40D 137.4 . . ?
H40A C40A H40D 68.7 . . ?
H40B C40A H40D 167.5 . . ?
H40C C40A H40D 61.3 . . ?
C39B C40B H40D 108.7 . . ?
C39B C40B H40E 110.9 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 108.9 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
O11 C41 C42 107.8(5) . . ?
O11 C41 H41A 110.2 . . ?
C42 C41 H41A 110.2 . . ?
O11 C41 H41B 110.2 . . ?
C42 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
N22 C42 C43 114.5(6) . . ?
N22 C42 C41 101.7(4) . . ?
C43 C42 C41 112.8(6) . . ?
N22 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C44A C43 C44B 77.7(10) . . ?
C44A C43 C42 122.5(11) . . ?
C44B C43 C42 117.4(7) . . ?
C44A C43 H43A 104.8 . . ?
C44B C43 H43A 27.8 . . ?
C42 C43 H43A 106.2 . . ?
C44A C43 H43B 108.0 . . ?
C44B C43 H43B 121.7 . . ?
C42 C43 H43B 107.5 . . ?
H43A C43 H43B 106.8 . . ?
C43 C44A H44A 110.8 . . ?
C43 C44A H44B 110.4 . . ?
H44A C44A H44B 109.5 . . ?
C43 C44A H44C 107.1 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
O12 C45 C46 106.5(3) . . ?
O12 C45 H45A 110.4 . . ?
C46 C45 H45A 110.4 . . ?
O12 C45 H45B 110.4 . . ?
C46 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
N23 C46 C45 101.6(3) . . ?
N23 C46 C47 112.4(3) . . ?
C45 C46 C47 114.5(3) . . ?
N23 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46A 109.3 . . ?
C48 C47 C46 112.9(4) . . ?
C48 C47 H47A 109.0 . . ?
C46 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
C46 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O13 C49 C50 111.2(4) . . ?
O13 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
O13 C49 H49B 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C44B H43A 37.3 . . ?
C43 C44B H44D 109.9 . . ?
H43A C44B H44D 116.1 . . ?
C43 C44B H44E 109.6 . . ?
H43A C44B H44E 73.2 . . ?
H44D C44B H44E 109.5 . . ?
C43 C44B H44F 108.9 . . ?
H43A C44B H44F 130.3 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
P1 N1 P3 124.7(2) . . ?
P3 N2 P2 124.2(2) . . ?
P2 N3 P1 123.9(2) . . ?
C2 N4 P1 108.4(2) . . ?
C2 N4 H4D 125.8 . . ?
P1 N4 H4D 125.8 . . ?
C10 N5 P2 110.4(3) . . ?
C10 N5 H5C 124.8 . . ?
P2 N5 H5C 124.8 . . ?
C6 N6 P3 109.7(3) . . ?
C6 N6 H6B 125.2 . . ?
P3 N6 H6B 125.2 . . ?
P4 N7 P5 125.63(18) . . ?
P5 N8 P6 125.06(18) . . ?
P6 N9 P4 124.80(17) . . ?
C14 N10 P4 114.3(2) . . ?
C14 N10 H10B 122.9 . . ?
P4 N10 H10B 122.9 . . ?
C18 N11 P5 114.9(3) . . ?
C18 N11 H11C 122.6 . . ?
P5 N11 H11C 122.6 . . ?
C22 N12 P6 112.7(2) . . ?
C22 N12 H12D 123.6 . . ?
P6 N12 H12D 123.6 . . ?
P7 N13 P8 122.9(2) . . ?
P8 N14 P9 123.7(2) . . ?
P7 N15 P9 123.2(2) . . ?
C26 N16 P7 110.3(2) . . ?
C26 N16 H16D 124.9 . . ?
P7 N16 H16D 124.9 . . ?
C30 N17 P8 109.6(3) . . ?
C30 N17 H17C 125.2 . . ?
P8 N17 H17C 125.2 . . ?
C34 N18 P9 111.6(2) . . ?
C34 N18 H18B 124.2 . . ?
P9 N18 H18B 124.2 . . ?
P11 N19 P10 123.9(2) . . ?
P12 N20 P11 124.0(2) . . ?
P10 N21 P12 123.66(19) . . ?
C42 N22 P11 113.7(3) . . ?
C42 N22 H22B 123.1 . . ?
P11 N22 H22B 123.1 . . ?
C46 N23 P12 111.1(2) . . ?
C46 N23 H23C 124.5 . . ?
P12 N23 H23C 124.5 . . ?
C38 N24 P10 112.2(3) . . ?
C38 N24 H24D 123.9 . . ?
P10 N24 H24D 123.9 . . ?
C1 O1 P1 112.0(2) . . ?
C5 O2 P3 111.8(3) . . ?
C9 O3 P2 111.9(3) . . ?
C13 O4 P4 111.3(2) . . ?
C17 O5 P5 111.1(3) . . ?
C21 O6 P6 112.8(2) . . ?
C25 O7 P7 112.8(3) . . ?
C29 O8 P8 112.5(3) . . ?
C33 O9 P9 112.3(2) . . ?
C37 O10 P10 112.1(3) . . ?
C41 O11 P11 111.4(3) . . ?
C45 O12 P12 112.0(2) . . ?
C49 O13 H13D 109.5 . . ?
N1 P1 O1 112.80(15) . . ?
N1 P1 N3 114.92(16) . . ?
O1 P1 N3 107.96(15) . . ?
N1 P1 N4 110.97(17) . . ?
O1 P1 N4 95.19(15) . . ?
N3 P1 N4 113.33(16) . . ?
N3 P2 O3 112.00(16) . . ?
N3 P2 N2 115.22(17) . . ?
O3 P2 N2 108.77(17) . . ?
N3 P2 N5 110.32(17) . . ?
O3 P2 N5 95.83(16) . . ?
N2 P2 N5 113.07(17) . . ?
N2 P3 N1 115.48(17) . . ?
N2 P3 O2 112.59(18) . . ?
N1 P3 O2 107.38(17) . . ?
N2 P3 N6 110.29(17) . . ?
N1 P3 N6 113.85(18) . . ?
O2 P3 N6 95.52(17) . . ?
N7 P4 O4 112.68(14) . . ?
N7 P4 N9 114.13(15) . . ?
O4 P4 N9 107.21(14) . . ?
N7 P4 N10 111.36(16) . . ?
O4 P4 N10 95.51(14) . . ?
N9 P4 N10 114.44(16) . . ?
N8 P5 N7 114.64(15) . . ?
N8 P5 O5 109.65(15) . . ?
N7 P5 O5 110.93(14) . . ?
N8 P5 N11 114.17(15) . . ?
N7 P5 N11 110.96(16) . . ?
O5 P5 N11 94.77(16) . . ?
N8 P6 O6 111.86(15) . . ?
N8 P6 N9 114.97(15) . . ?
O6 P6 N9 108.29(14) . . ?
N8 P6 N12 110.01(15) . . ?
O6 P6 N12 95.17(15) . . ?
N9 P6 N12 114.84(16) . . ?
N13 P7 N15 115.11(17) . . ?
N13 P7 O7 112.23(19) . . ?
N15 P7 O7 107.39(18) . . ?
N13 P7 N16 110.91(18) . . ?
N15 P7 N16 114.01(17) . . ?
O7 P7 N16 95.48(17) . . ?
N14 P8 N13 115.02(17) . . ?
N14 P8 O8 112.44(17) . . ?
N13 P8 O8 108.26(17) . . ?
N14 P8 N17 111.18(17) . . ?
N13 P8 N17 112.80(18) . . ?
O8 P8 N17 95.49(17) . . ?
N15 P9 O9 111.85(16) . . ?
N15 P9 N14 114.71(17) . . ?
O9 P9 N14 108.28(16) . . ?
N15 P9 N18 110.18(17) . . ?
O9 P9 N18 95.61(15) . . ?
N14 P9 N18 114.63(17) . . ?
N21 P10 O10 112.06(18) . . ?
N21 P10 N19 115.76(17) . . ?
O10 P10 N19 109.09(16) . . ?
N21 P10 N24 110.26(18) . . ?
O10 P10 N24 94.31(19) . . ?
N19 P10 N24 113.37(19) . . ?
N20 P11 N19 114.31(17) . . ?
N20 P11 O11 111.69(19) . . ?
N19 P11 O11 109.26(19) . . ?
N20 P11 N22 111.08(18) . . ?
N19 P11 N22 114.10(19) . . ?
O11 P11 N22 94.78(18) . . ?
N20 P12 N21 115.96(17) . . ?
N20 P12 O12 108.72(16) . . ?
N21 P12 O12 110.97(16) . . ?
N20 P12 N23 113.73(17) . . ?
N21 P12 N23 110.16(16) . . ?
O12 P12 N23 95.41(15) . . ?

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
O1 C1 C2 N4 -36.5(3) . . . . ?
O1 C1 C2 C3 -157.3(3) . . . . ?
N4 C2 C3 C4 67.8(4) . . . . ?
C1 C2 C3 C4 -178.2(3) . . . . ?
O2 C5 C6 N6 -31.2(4) . . . . ?
O2 C5 C6 C7 -151.3(4) . . . . ?
N6 C6 C7 C8 66.1(6) . . . . ?
C5 C6 C7 C8 -179.1(4) . . . . ?
O3 C9 C10 N5 -19.0(5) . . . . ?
O3 C9 C10 C11 -141.1(4) . . . . ?
N5 C10 C11 C12 59.3(5) . . . . ?
C9 C10 C11 C12 176.3(4) . . . . ?
O4 C13 C14 N10 -28.2(4) . . . . ?
O4 C13 C14 C15 -151.4(3) . . . . ?
N10 C14 C15 C16 -54.2(5) . . . . ?
C13 C14 C15 C16 63.2(5) . . . . ?
O5 C17 C18 N11 32.4(4) . . . . ?
O5 C17 C18 C19 -89.6(4) . . . . ?
N11 C18 C19 C20B 70.5(7) . . . . ?
C17 C18 C19 C20B -174.4(5) . . . . ?
N11 C18 C19 C20A 153.2(5) . . . . ?
C17 C18 C19 C20A -91.7(5) . . . . ?
O6 C21 C22 N12 32.3(4) . . . . ?
O6 C21 C22 C23 -90.0(4) . . . . ?
N12 C22 C23 C24 62.3(4) . . . . ?
C21 C22 C23 C24 178.7(3) . . . . ?
O7 C25 C26 N16 -34.7(5) . . . . ?
O7 C25 C26 C27 -158.5(4) . . . . ?
N16 C26 C27 C28 -177.5(5) . . . . ?
C25 C26 C27 C28 -61.0(7) . . . . ?
O8 C29 C30 N17 -31.2(5) . . . . ?
O8 C29 C30 C31 -152.2(4) . . . . ?
N17 C30 C31 C32 64.9(6) . . . . ?
C29 C30 C31 C32 179.6(5) . . . . ?
O9 C33 C34 N18 -31.5(4) . . . . ?
O9 C33 C34 C35 -153.1(3) . . . . ?
N18 C34 C35 C36 69.0(5) . . . . ?
C33 C34 C35 C36 -175.3(4) . . . . ?
O10 C37 C38 C39B -169.2(9) . . . . ?
O10 C37 C38 N24 -25.2(5) . . . . ?
O10 C37 C38 C39A -144.1(4) . . . . ?
C39B C38 C39A C40A -23.3(14) . . . . ?
N24 C38 C39A C40A 178.1(5) . . . . ?
C37 C38 C39A C40A -67.0(6) . . . . ?
N24 C38 C39B C40B 88(2) . . . . ?
C37 C38 C39B C40B -165.3(15) . . . . ?
C39A C38 C39B C40B 53.2(17) . . . . ?
O11 C41 C42 N22 33.0(7) . . . . ?
O11 C41 C42 C43 -90.1(7) . . . . ?
N22 C42 C43 C44A 167.1(10) . . . . ?
C41 C42 C43 C44A -77.2(11) . . . . ?
N22 C42 C43 C44B 74.4(9) . . . . ?
C41 C42 C43 C44B -169.9(8) . . . . ?
O12 C45 C46 N23 36.5(4) . . . . ?
O12 C45 C46 C47 -85.0(4) . . . . ?
N23 C46 C47 C48 173.9(4) . . . . ?
C45 C46 C47 C48 -70.8(5) . . . . ?
C3 C2 N4 P1 163.1(3) . . . . ?
C1 C2 N4 P1 41.5(3) . . . . ?
C11 C10 N5 P2 152.8(3) . . . . ?
C9 C10 N5 P2 29.4(4) . . . . ?
C7 C6 N6 P3 158.9(4) . . . . ?
C5 C6 N6 P3 36.9(4) . . . . ?
C13 C14 N10 P4 18.8(3) . . . . ?
C15 C14 N10 P4 142.1(3) . . . . ?
C19 C18 N11 P5 98.0(4) . . . . ?
C17 C18 N11 P5 -23.9(4) . . . . ?
C23 C22 N12 P6 95.3(3) . . . . ?
C21 C22 N12 P6 -27.4(3) . . . . ?
C27 C26 N16 P7 154.2(4) . . . . ?
C25 C26 N16 P7 32.5(4) . . . . ?
C31 C30 N17 P8 157.2(3) . . . . ?
C29 C30 N17 P8 36.5(4) . . . . ?
C35 C34 N18 P9 152.4(3) . . . . ?
C33 C34 N18 P9 30.8(4) . . . . ?
C43 C42 N22 P11 93.7(5) . . . . ?
C41 C42 N22 P11 -28.3(6) . . . . ?
C45 C46 N23 P12 -33.4(4) . . . . ?
C47 C46 N23 P12 89.4(3) . . . . ?
C39B C38 N24 P10 134.8(19) . . . . ?
C37 C38 N24 P10 33.4(4) . . . . ?
C39A C38 N24 P10 156.8(3) . . . . ?
C2 C1 O1 P1 18.4(3) . . . . ?
C6 C5 O2 P3 13.9(4) . . . . ?
C10 C9 O3 P2 1.4(5) . . . . ?
C14 C13 O4 P4 28.5(3) . . . . ?
C18 C17 O5 P5 -30.4(4) . . . . ?
C22 C21 O6 P6 -26.5(4) . . . . ?
C26 C25 O7 P7 24.6(5) . . . . ?
C30 C29 O8 P8 14.7(5) . . . . ?
C34 C33 O9 P9 21.5(4) . . . . ?
C38 C37 O10 P10 8.2(5) . . . . ?
C42 C41 O11 P11 -26.9(7) . . . . ?
C46 C45 O12 P12 -27.0(4) . . . . ?
P3 N1 P1 O1 115.8(2) . . . . ?
P3 N1 P1 N3 -8.5(3) . . . . ?
P3 N1 P1 N4 -138.7(2) . . . . ?
C1 O1 P1 N1 121.2(3) . . . . ?
C1 O1 P1 N3 -110.7(3) . . . . ?
C1 O1 P1 N4 5.9(3) . . . . ?
P2 N3 P1 N1 10.6(3) . . . . ?
P2 N3 P1 O1 -116.3(2) . . . . ?
P2 N3 P1 N4 139.6(2) . . . . ?
C2 N4 P1 N1 -146.3(2) . . . . ?
C2 N4 P1 O1 -29.5(3) . . . . ?
C2 N4 P1 N3 82.6(3) . . . . ?
P1 N3 P2 O3 113.0(2) . . . . ?
P1 N3 P2 N2 -12.0(3) . . . . ?
P1 N3 P2 N5 -141.6(2) . . . . ?
C9 O3 P2 N3 129.4(3) . . . . ?
C9 O3 P2 N2 -102.1(4) . . . . ?
C9 O3 P2 N5 14.7(4) . . . . ?
P3 N2 P2 N3 11.7(3) . . . . ?
P3 N2 P2 O3 -115.0(2) . . . . ?
P3 N2 P2 N5 139.8(2) . . . . ?
C10 N5 P2 N3 -143.2(3) . . . . ?
C10 N5 P2 O3 -27.2(3) . . . . ?
C10 N5 P2 N2 86.1(3) . . . . ?
P2 N2 P3 N1 -9.8(3) . . . . ?
P2 N2 P3 O2 114.0(3) . . . . ?
P2 N2 P3 N6 -140.6(2) . . . . ?
P1 N1 P3 N2 8.2(3) . . . . ?
P1 N1 P3 O2 -118.3(2) . . . . ?
P1 N1 P3 N6 137.3(2) . . . . ?
C5 O2 P3 N2 121.8(3) . . . . ?
C5 O2 P3 N1 -110.0(3) . . . . ?
C5 O2 P3 N6 7.1(3) . . . . ?
C6 N6 P3 N2 -144.2(3) . . . . ?
C6 N6 P3 N1 84.2(3) . . . . ?
C6 N6 P3 O2 -27.6(3) . . . . ?
P5 N7 P4 O4 113.3(2) . . . . ?
P5 N7 P4 N9 -9.3(3) . . . . ?
P5 N7 P4 N10 -140.7(2) . . . . ?
C13 O4 P4 N7 100.5(2) . . . . ?
C13 O4 P4 N9 -133.1(2) . . . . ?
C13 O4 P4 N10 -15.4(2) . . . . ?
P6 N9 P4 N7 7.6(3) . . . . ?
P6 N9 P4 O4 -117.9(2) . . . . ?
P6 N9 P4 N10 137.6(2) . . . . ?
C14 N10 P4 N7 -120.0(2) . . . . ?
C14 N10 P4 O4 -3.0(3) . . . . ?
C14 N10 P4 N9 108.7(3) . . . . ?
P6 N8 P5 N7 -5.9(3) . . . . ?
P6 N8 P5 O5 119.7(2) . . . . ?
P6 N8 P5 N11 -135.5(2) . . . . ?
P4 N7 P5 N8 8.5(3) . . . . ?
P4 N7 P5 O5 -116.4(2) . . . . ?
P4 N7 P5 N11 139.6(2) . . . . ?
C17 O5 P5 N8 132.2(2) . . . . ?
C17 O5 P5 N7 -100.2(3) . . . . ?
C17 O5 P5 N11 14.4(3) . . . . ?
C18 N11 P5 N8 -106.8(3) . . . . ?
C18 N11 P5 N7 121.8(3) . . . . ?
C18 N11 P5 O5 7.2(3) . . . . ?
P5 N8 P6 O6 -119.5(2) . . . . ?
P5 N8 P6 N9 4.6(3) . . . . ?
P5 N8 P6 N12 136.1(2) . . . . ?
C21 O6 P6 N8 -104.6(3) . . . . ?
C21 O6 P6 N9 127.7(3) . . . . ?
C21 O6 P6 N12 9.4(3) . . . . ?
P4 N9 P6 N8 -5.5(3) . . . . ?
P4 N9 P6 O6 120.4(2) . . . . ?
P4 N9 P6 N12 -134.7(2) . . . . ?
C22 N12 P6 N8 127.8(2) . . . . ?
C22 N12 P6 O6 12.2(3) . . . . ?
C22 N12 P6 N9 -100.7(3) . . . . ?
P8 N13 P7 N15 -22.3(3) . . . . ?
P8 N13 P7 O7 100.9(2) . . . . ?
P8 N13 P7 N16 -153.6(2) . . . . ?
P9 N15 P7 N13 22.1(3) . . . . ?
P9 N15 P7 O7 -103.7(2) . . . . ?
P9 N15 P7 N16 151.9(2) . . . . ?
C25 O7 P7 N13 110.6(4) . . . . ?
C25 O7 P7 N15 -122.0(3) . . . . ?
C25 O7 P7 N16 -4.7(4) . . . . ?
C26 N16 P7 N13 -134.2(3) . . . . ?
C26 N16 P7 N15 93.9(3) . . . . ?
C26 N16 P7 O7 -17.9(3) . . . . ?
P9 N14 P8 N13 -14.1(3) . . . . ?
P9 N14 P8 O8 110.5(2) . . . . ?
P9 N14 P8 N17 -143.8(2) . . . . ?
P7 N13 P8 N14 18.6(3) . . . . ?
P7 N13 P8 O8 -108.1(2) . . . . ?
P7 N13 P8 N17 147.5(2) . . . . ?
C29 O8 P8 N14 122.1(3) . . . . ?
C29 O8 P8 N13 -109.8(3) . . . . ?
C29 O8 P8 N17 6.5(3) . . . . ?
C30 N17 P8 N14 -143.3(3) . . . . ?
C30 N17 P8 N13 85.7(3) . . . . ?
C30 N17 P8 O8 -26.7(3) . . . . ?
P7 N15 P9 O9 105.9(2) . . . . ?
P7 N15 P9 N14 -17.9(3) . . . . ?
P7 N15 P9 N18 -149.0(2) . . . . ?
C33 O9 P9 N15 111.6(3) . . . . ?
C33 O9 P9 N14 -121.1(3) . . . . ?
C33 O9 P9 N18 -2.8(3) . . . . ?
P8 N14 P9 N15 13.8(3) . . . . ?
P8 N14 P9 O9 -111.9(2) . . . . ?
P8 N14 P9 N18 142.7(2) . . . . ?
C34 N18 P9 N15 -133.5(3) . . . . ?
C34 N18 P9 O9 -17.8(3) . . . . ?
C34 N18 P9 N14 95.3(3) . . . . ?
P12 N21 P10 O10 120.5(2) . . . . ?
P12 N21 P10 N19 -5.5(3) . . . . ?
P12 N21 P10 N24 -135.8(2) . . . . ?
C37 O10 P10 N21 123.9(3) . . . . ?
C37 O10 P10 N19 -106.5(3) . . . . ?
C37 O10 P10 N24 10.0(3) . . . . ?
P11 N19 P10 N21 11.5(3) . . . . ?
P11 N19 P10 O10 -115.9(3) . . . . ?
P11 N19 P10 N24 140.4(2) . . . . ?
C38 N24 P10 N21 -142.8(3) . . . . ?
C38 N24 P10 O10 -27.3(3) . . . . ?
C38 N24 P10 N19 85.6(3) . . . . ?
P12 N20 P11 N19 16.9(3) . . . . ?
P12 N20 P11 O11 -107.8(2) . . . . ?
P12 N20 P11 N22 147.7(2) . . . . ?
P10 N19 P11 N20 -16.8(3) . . . . ?
P10 N19 P11 O11 109.2(3) . . . . ?
P10 N19 P11 N22 -146.1(2) . . . . ?
C41 O11 P11 N20 -106.0(5) . . . . ?
C41 O11 P11 N19 126.5(5) . . . . ?
C41 O11 P11 N22 8.9(5) . . . . ?
C42 N22 P11 N20 128.3(4) . . . . ?
C42 N22 P11 N19 -100.7(4) . . . . ?
C42 N22 P11 O11 12.9(4) . . . . ?
P11 N20 P12 N21 -11.7(3) . . . . ?
P11 N20 P12 O12 114.1(2) . . . . ?
P11 N20 P12 N23 -141.0(2) . . . . ?
P10 N21 P12 N20 5.6(3) . . . . ?
P10 N21 P12 O12 -119.1(2) . . . . ?
P10 N21 P12 N23 136.5(2) . . . . ?
C45 O12 P12 N20 123.6(3) . . . . ?
C45 O12 P12 N21 -107.7(3) . . . . ?
C45 O12 P12 N23 6.3(3) . . . . ?
C46 N23 P12 N20 -95.5(3) . . . . ?
C46 N23 P12 N21 132.3(3) . . . . ?
C46 N23 P12 O12 17.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.083
#===END
data_amj6s
_database_code_depnum_ccdc_archive 'CCDC 757633'
#TrackingRef 'asymmetricspirocylicphosphazene21.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'Phosphazene 3 with no inclusion'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H54 N12 O6 P6'
_chemical_formula_weight         1080.85

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.4582(8)
_cell_length_b                   22.3485(18)
_cell_length_c                   25.314(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5350.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8652
_cell_measurement_theta_min      2.298
_cell_measurement_theta_max      24.322

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            36694
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         28.29
_reflns_number_total             13241
_reflns_number_gt                10257
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+0.7839P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(8)
_refine_ls_number_reflns         13241
_refine_ls_number_parameters     649
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.7633(4) -0.11057(18) 1.12274(15) 0.0638(10) Uani 1 1 d U . .
H1A H 0.7360 -0.1507 1.1123 0.077 Uiso 1 1 calc R . .
H1B H 0.7256 -0.1026 1.1577 0.077 Uiso 1 1 calc R . .
C2 C 0.9231(4) -0.10431(16) 1.12265(13) 0.0558(8) Uani 1 1 d U . .
H2 H 0.9500 -0.0694 1.1439 0.067 Uiso 1 1 calc R . .
C3 C 0.9962(4) -0.15931(17) 1.14406(14) 0.0583(9) Uani 1 1 d U . .
C4 C 1.0416(7) -0.1605(3) 1.1956(2) 0.109(2) Uani 1 1 d U . .
H4 H 1.0319 -0.1263 1.2162 0.131 Uiso 1 1 calc R . .
C5 C 1.0999(10) -0.2101(4) 1.2173(3) 0.151(3) Uani 1 1 d U . .
H5 H 1.1311 -0.2091 1.2521 0.182 Uiso 1 1 calc R . .
C6 C 1.1133(8) -0.2607(3) 1.1890(3) 0.125(2) Uani 1 1 d U . .
H6 H 1.1500 -0.2950 1.2046 0.150 Uiso 1 1 calc R . .
C7 C 1.0730(6) -0.2614(2) 1.1376(3) 0.1000(17) Uani 1 1 d U . .
H7 H 1.0851 -0.2958 1.1174 0.120 Uiso 1 1 calc R . .
C8 C 1.0132(5) -0.21029(19) 1.11534(19) 0.0774(12) Uani 1 1 d U . .
H8 H 0.9843 -0.2110 1.0802 0.093 Uiso 1 1 calc R . .
C9 C 0.7416(4) 0.17468(16) 1.05622(16) 0.0642(10) Uani 1 1 d U . .
H9A H 0.7608 0.1775 1.0938 0.077 Uiso 1 1 calc R . .
H9B H 0.6676 0.2030 1.0474 0.077 Uiso 1 1 calc R . .
C10 C 0.8748(4) 0.18833(14) 1.02470(14) 0.0558(9) Uani 1 1 d U . .
H10 H 0.8488 0.2012 0.9890 0.067 Uiso 1 1 calc R . .
C11 C 0.9648(4) 0.23601(14) 1.05072(15) 0.0579(9) Uani 1 1 d U . .
C12 C 1.0569(6) 0.22312(19) 1.0896(2) 0.0958(18) Uani 1 1 d U . .
H12 H 1.0689 0.1836 1.1003 0.115 Uiso 1 1 calc R . .
C13 C 1.1340(7) 0.2680(2) 1.1140(2) 0.113(2) Uani 1 1 d U . .
H13 H 1.1994 0.2587 1.1402 0.135 Uiso 1 1 calc R . .
C14 C 1.1127(6) 0.3265(2) 1.0991(2) 0.0860(14) Uani 1 1 d U . .
H14 H 1.1628 0.3570 1.1157 0.103 Uiso 1 1 calc R . .
C15 C 1.0212(5) 0.33978(18) 1.0612(2) 0.0773(13) Uani 1 1 d U . .
H15 H 1.0084 0.3795 1.0513 0.093 Uiso 1 1 calc R . .
C16 C 0.9447(4) 0.29525(16) 1.03639(17) 0.0636(10) Uani 1 1 d U . .
H16 H 0.8800 0.3050 1.0101 0.076 Uiso 1 1 calc R . .
C17 C 0.5709(4) -0.0293(2) 0.87157(14) 0.0679(11) Uani 1 1 d U . .
H17A H 0.5527 0.0074 0.8522 0.082 Uiso 1 1 calc R . .
H17B H 0.4925 -0.0566 0.8660 0.082 Uiso 1 1 calc R . .
C18 C 0.7101(4) -0.05775(15) 0.85356(12) 0.0494(8) Uani 1 1 d U . .
H18 H 0.7127 -0.0996 0.8651 0.059 Uiso 1 1 calc R . .
C19 C 0.7324(3) -0.05511(15) 0.79449(12) 0.0481(7) Uani 1 1 d U . .
C20 C 0.6347(7) -0.0609(5) 0.7604(2) 0.192(4) Uani 1 1 d U . .
H20 H 0.5425 -0.0649 0.7726 0.231 Uiso 1 1 calc R . .
C21 C 0.6566(8) -0.0617(5) 0.7048(2) 0.178(4) Uani 1 1 d U . .
H21 H 0.5795 -0.0668 0.6824 0.214 Uiso 1 1 calc R . .
C22 C 0.7730(6) -0.0560(4) 0.68603(17) 0.125(2) Uani 1 1 d U . .
H22 H 0.7882 -0.0562 0.6497 0.149 Uiso 1 1 calc R . .
C23 C 0.8710(10) -0.0498(8) 0.7180(3) 0.304(7) Uani 1 1 d U . .
H23 H 0.9614 -0.0438 0.7045 0.365 Uiso 1 1 calc R . .
C24 C 0.8552(8) -0.0511(7) 0.7734(2) 0.263(6) Uani 1 1 d U . .
H24 H 0.9348 -0.0491 0.7949 0.315 Uiso 1 1 calc R . .
C25 C 0.9253(4) 0.4770(2) -0.08960(13) 0.0648(11) Uani 1 1 d U . .
H25A H 0.9508 0.4360 -0.0978 0.078 Uiso 1 1 calc R . .
H25B H 0.9986 0.5032 -0.1031 0.078 Uiso 1 1 calc R . .
C26 C 0.7830(4) 0.49257(16) -0.11422(11) 0.0525(8) Uani 1 1 d U . .
H26 H 0.7747 0.5362 -0.1167 0.063 Uiso 1 1 calc R . .
C27 C 0.7606(4) 0.46567(17) -0.16827(12) 0.0573(9) Uani 1 1 d U . .
C28 C 0.7736(7) 0.5006(3) -0.21255(16) 0.1042(18) Uani 1 1 d U . .
H28 H 0.7877 0.5416 -0.2090 0.125 Uiso 1 1 calc R . .
C29 C 0.7660(9) 0.4752(4) -0.26282(18) 0.131(3) Uani 1 1 d U . .
H29 H 0.7811 0.4989 -0.2925 0.157 Uiso 1 1 calc R . .
C30 C 0.7377(9) 0.4182(4) -0.2684(2) 0.125(3) Uani 1 1 d U . .
H30 H 0.7311 0.4015 -0.3020 0.150 Uiso 1 1 calc R . .
C31 C 0.7181(8) 0.3836(3) -0.2252(2) 0.115(2) Uani 1 1 d U . .
H31 H 0.6956 0.3433 -0.2290 0.138 Uiso 1 1 calc R . .
C32 C 0.7315(6) 0.4080(2) -0.17551(16) 0.0822(13) Uani 1 1 d U . .
H32 H 0.7199 0.3835 -0.1461 0.099 Uiso 1 1 calc R . .
C33 C 0.7463(5) 0.37471(17) 0.15421(15) 0.0660(10) Uani 1 1 d U . .
H33A H 0.7328 0.3871 0.1906 0.079 Uiso 1 1 calc R . .
H33B H 0.8175 0.3435 0.1535 0.079 Uiso 1 1 calc R . .
C34 C 0.6087(4) 0.35117(15) 0.13191(13) 0.0567(9) Uani 1 1 d U . .
H34 H 0.6283 0.3212 0.1046 0.068 Uiso 1 1 calc R . .
C35 C 0.5167(5) 0.32382(18) 0.17480(15) 0.0721(12) Uani 1 1 d U . .
C36 C 0.4159(7) 0.3562(3) 0.19991(19) 0.110(2) Uani 1 1 d U . .
H36 H 0.4001 0.3957 0.1900 0.132 Uiso 1 1 calc R . .
C37 C 0.3360(10) 0.3313(5) 0.2401(2) 0.166(4) Uani 1 1 d U . .
H37 H 0.2650 0.3534 0.2564 0.199 Uiso 1 1 calc R . .
C38 C 0.3626(14) 0.2750(6) 0.2552(3) 0.200(6) Uani 1 1 d U . .
H38 H 0.3097 0.2585 0.2825 0.240 Uiso 1 1 calc R . .
C39 C 0.4622(13) 0.2419(4) 0.2324(4) 0.182(5) Uani 1 1 d U . .
H39 H 0.4794 0.2032 0.2444 0.219 Uiso 1 1 calc R . .
C40 C 0.5422(8) 0.2652(2) 0.1896(3) 0.123(2) Uani 1 1 d U . .
H40 H 0.6093 0.2420 0.1723 0.147 Uiso 1 1 calc R . .
C41 C 0.7497(5) 0.66986(16) 0.09740(18) 0.0734(12) Uani 1 1 d U . .
H41A H 0.7925 0.6949 0.0705 0.088 Uiso 1 1 calc R . .
H41B H 0.7818 0.6836 0.1317 0.088 Uiso 1 1 calc R . .
C42 C 0.5888(4) 0.67431(15) 0.09412(14) 0.0588(9) Uani 1 1 d U . .
H42 H 0.5476 0.6684 0.1292 0.071 Uiso 1 1 calc R . .
C43 C 0.5423(4) 0.73387(15) 0.07217(17) 0.0603(10) Uani 1 1 d U . .
C44 C 0.4460(6) 0.7679(2) 0.0990(4) 0.133(3) Uani 1 1 d U . .
H44 H 0.4048 0.7529 0.1296 0.159 Uiso 1 1 calc R . .
C45 C 0.4089(8) 0.8242(3) 0.0812(5) 0.181(5) Uani 1 1 d U . .
H45 H 0.3453 0.8474 0.1003 0.217 Uiso 1 1 calc R . .
C46 C 0.4643(13) 0.8450(3) 0.0369(5) 0.185(6) Uani 1 1 d U . .
H46 H 0.4374 0.8825 0.0247 0.222 Uiso 1 1 calc R . .
C47 C 0.5587(11) 0.8129(3) 0.0090(3) 0.148(3) Uani 1 1 d U . .
H47 H 0.5968 0.8283 -0.0220 0.177 Uiso 1 1 calc R . .
C48 C 0.5993(7) 0.7560(2) 0.0271(2) 0.0989(17) Uani 1 1 d U . .
H48 H 0.6650 0.7336 0.0083 0.119 Uiso 1 1 calc R . .
N1 N 0.8658(3) 0.02225(12) 1.05737(10) 0.0472(6) Uani 1 1 d U . .
N2 N 0.7891(3) -0.05978(11) 0.98542(10) 0.0515(7) Uani 1 1 d U . .
N3 N 0.7878(3) 0.05674(11) 0.96047(10) 0.0478(6) Uani 1 1 d U . .
O2 O 0.7112(2) -0.06754(11) 1.08552(9) 0.0551(6) Uani 1 1 d U . .
O3 O 0.5887(3) -0.01705(13) 0.92682(9) 0.0620(7) Uani 1 1 d U . .
O1 O 0.6981(3) 0.11495(10) 1.04284(10) 0.0558(6) Uani 1 1 d U . .
N7 N 0.7101(3) 0.43600(12) 0.02546(10) 0.0473(6) Uani 1 1 d U . .
N8 N 0.6335(3) 0.51698(11) 0.09883(9) 0.0441(6) Uani 1 1 d U . .
N9 N 0.7120(3) 0.55300(12) 0.00245(10) 0.0505(7) Uani 1 1 d U . .
N10 N 0.6852(3) 0.47097(13) -0.07466(9) 0.0490(6) Uani 1 1 d U . .
H10A H 0.6065 0.4531 -0.0809 0.059 Uiso 1 1 calc R . .
N11 N 0.5473(3) 0.40399(12) 0.10787(11) 0.0500(7) Uani 1 1 d U . .
H11 H 0.4580 0.4107 0.1056 0.060 Uiso 1 1 calc R . .
N12 N 0.5523(3) 0.62409(11) 0.06006(12) 0.0559(7) Uani 1 1 d U . .
H12A H 0.4760 0.6225 0.0416 0.067 Uiso 1 1 calc R . .
N6 N 0.9427(3) 0.13002(12) 1.02238(11) 0.0524(7) Uani 1 1 d U . .
H6A H 1.0327 0.1245 1.0225 0.063 Uiso 1 1 calc R . .
N4 N 0.9520(3) -0.09205(12) 1.06688(11) 0.0510(7) Uani 1 1 d U . .
H4A H 1.0210 -0.1065 1.0488 0.061 Uiso 1 1 calc R . .
N5 N 0.8119(3) -0.02350(12) 0.88392(9) 0.0456(6) Uani 1 1 d U . .
H5A H 0.8932 -0.0123 0.8725 0.055 Uiso 1 1 calc R . .
O4 O 0.9102(2) 0.48455(13) -0.03404(9) 0.0623(7) Uani 1 1 d U . .
O5 O 0.7921(2) 0.42436(10) 0.12319(9) 0.0517(6) Uani 1 1 d U . .
O6 O 0.7895(3) 0.61058(10) 0.08984(9) 0.0571(6) Uani 1 1 d U . .
P1 P 0.82491(9) 0.07584(3) 1.01942(3) 0.04220(18) Uani 1 1 d U . .
P2 P 0.75024(9) -0.00921(4) 0.94310(3) 0.04291(18) Uani 1 1 d U . .
P3 P 0.82977(9) -0.04595(4) 1.04462(3) 0.04297(19) Uani 1 1 d U . .
P4 P 0.74964(9) 0.48639(4) -0.01566(3) 0.04364(18) Uani 1 1 d U . .
P5 P 0.66980(9) 0.44937(3) 0.08547(3) 0.03928(17) Uani 1 1 d U . .
P6 P 0.67076(9) 0.57142(3) 0.06062(3) 0.04161(18) Uani 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.058(2) 0.077(2) 0.0562(19) 0.0256(18) 0.0104(17) -0.0007(19)
C2 0.063(2) 0.058(2) 0.0461(18) 0.0100(15) 0.0021(16) -0.0057(17)
C3 0.057(2) 0.064(2) 0.054(2) 0.0172(17) -0.0025(16) -0.0050(17)
C4 0.154(6) 0.102(4) 0.073(3) 0.001(3) -0.040(3) 0.017(4)
C5 0.221(9) 0.136(6) 0.097(4) 0.023(4) -0.075(5) 0.040(6)
C6 0.137(5) 0.098(4) 0.139(6) 0.052(4) -0.048(5) 0.012(4)
C7 0.103(4) 0.064(3) 0.133(5) 0.014(3) -0.032(4) 0.004(3)
C8 0.085(3) 0.067(3) 0.081(3) 0.016(2) -0.019(2) -0.004(2)
C9 0.058(2) 0.057(2) 0.077(2) -0.0273(18) -0.013(2) 0.0151(17)
C10 0.073(2) 0.0436(17) 0.0506(18) -0.0031(14) -0.0113(17) 0.0066(16)
C11 0.075(3) 0.0398(17) 0.059(2) 0.0017(15) -0.0015(18) 0.0009(16)
C12 0.131(5) 0.050(2) 0.106(4) 0.005(2) -0.058(3) -0.013(2)
C13 0.127(5) 0.091(4) 0.120(4) 0.004(3) -0.058(4) -0.023(3)
C14 0.097(4) 0.062(3) 0.099(3) -0.019(2) 0.010(3) -0.027(3)
C15 0.087(3) 0.046(2) 0.098(3) -0.007(2) 0.034(3) -0.007(2)
C16 0.066(2) 0.0450(19) 0.079(3) 0.0041(18) 0.012(2) 0.0052(17)
C17 0.0439(19) 0.112(3) 0.0476(19) -0.012(2) 0.0035(15) -0.018(2)
C18 0.0549(19) 0.0562(19) 0.0371(15) -0.0037(13) 0.0022(13) -0.0134(15)
C19 0.0444(17) 0.065(2) 0.0347(14) -0.0057(13) 0.0005(13) -0.0111(15)
C20 0.070(4) 0.451(14) 0.056(3) -0.001(6) -0.007(3) -0.031(6)
C21 0.096(5) 0.386(12) 0.053(3) -0.019(5) -0.022(3) -0.013(7)
C22 0.085(4) 0.255(8) 0.034(2) -0.002(3) -0.001(2) -0.042(4)
C23 0.129(7) 0.73(2) 0.052(3) -0.038(8) 0.027(4) -0.086(11)
C24 0.085(5) 0.658(19) 0.046(3) -0.037(7) 0.006(3) -0.042(8)
C25 0.0486(19) 0.109(3) 0.0371(17) -0.0093(19) 0.0081(15) -0.018(2)
C26 0.062(2) 0.062(2) 0.0340(15) 0.0000(14) 0.0028(13) -0.0116(16)
C27 0.066(2) 0.074(2) 0.0320(14) 0.0038(14) 0.0008(16) 0.0009(19)
C28 0.170(5) 0.103(4) 0.040(2) 0.015(2) 0.000(3) -0.012(4)
C29 0.176(7) 0.185(7) 0.033(2) 0.020(3) 0.001(3) 0.032(6)
C30 0.152(6) 0.175(6) 0.048(3) -0.031(4) -0.023(3) 0.040(6)
C31 0.141(6) 0.113(4) 0.092(4) -0.042(3) -0.018(4) 0.003(4)
C32 0.104(4) 0.087(3) 0.055(2) -0.007(2) 0.000(2) -0.006(3)
C33 0.076(3) 0.067(2) 0.055(2) 0.0274(18) -0.003(2) 0.011(2)
C34 0.084(3) 0.0439(17) 0.0420(17) 0.0069(13) 0.0078(17) 0.0060(17)
C35 0.107(3) 0.061(2) 0.048(2) 0.0133(17) -0.004(2) -0.028(2)
C36 0.148(5) 0.117(4) 0.064(3) -0.021(3) 0.046(3) -0.059(4)
C37 0.200(8) 0.226(9) 0.073(4) -0.034(5) 0.060(5) -0.115(8)
C38 0.260(13) 0.267(14) 0.074(5) 0.047(6) -0.015(6) -0.179(11)
C39 0.233(12) 0.149(8) 0.164(9) 0.112(7) -0.052(7) -0.091(7)
C40 0.165(6) 0.084(4) 0.119(4) 0.054(3) -0.014(4) -0.037(4)
C41 0.081(3) 0.0450(19) 0.094(3) -0.0029(19) -0.039(3) 0.0007(19)
C42 0.080(3) 0.0433(18) 0.0526(19) -0.0071(15) -0.0052(18) -0.0043(17)
C43 0.054(2) 0.0382(17) 0.089(3) -0.0124(17) -0.0151(19) 0.0063(15)
C44 0.059(3) 0.080(3) 0.259(8) -0.070(4) 0.003(4) 0.006(2)
C45 0.093(5) 0.083(5) 0.367(15) -0.076(7) -0.068(8) 0.044(4)
C46 0.201(10) 0.058(4) 0.297(13) 0.001(6) -0.181(10) 0.003(5)
C47 0.233(9) 0.076(4) 0.135(6) 0.023(4) -0.097(6) -0.037(5)
C48 0.147(5) 0.066(3) 0.084(3) 0.010(2) -0.027(3) -0.002(3)
N1 0.0549(16) 0.0530(15) 0.0336(12) -0.0041(11) 0.0018(11) 0.0009(12)
N2 0.072(2) 0.0418(14) 0.0402(13) -0.0008(11) 0.0026(13) -0.0078(13)
N3 0.0596(17) 0.0445(14) 0.0394(13) 0.0026(11) -0.0022(11) 0.0060(12)
O2 0.0496(14) 0.0670(15) 0.0486(13) 0.0154(11) 0.0112(10) 0.0029(11)
O3 0.0428(13) 0.1022(19) 0.0411(13) -0.0135(13) 0.0073(10) -0.0067(13)
O1 0.0481(13) 0.0527(13) 0.0664(14) -0.0170(11) 0.0045(11) 0.0048(10)
N7 0.0544(16) 0.0503(15) 0.0372(13) -0.0021(11) 0.0027(11) 0.0048(12)
N8 0.0558(16) 0.0444(14) 0.0320(12) 0.0028(10) 0.0023(11) 0.0017(12)
N9 0.0626(18) 0.0520(15) 0.0369(13) 0.0128(11) -0.0015(12) -0.0071(13)
N10 0.0447(14) 0.0711(17) 0.0312(12) -0.0024(12) -0.0009(11) -0.0099(13)
N11 0.0507(16) 0.0473(15) 0.0519(15) 0.0151(12) 0.0007(13) -0.0022(12)
N12 0.0637(19) 0.0381(14) 0.0658(18) -0.0082(13) -0.0271(15) 0.0029(12)
N6 0.0479(16) 0.0440(14) 0.0652(18) -0.0087(13) 0.0053(13) -0.0016(12)
N4 0.0520(16) 0.0545(16) 0.0465(15) 0.0143(12) 0.0158(12) 0.0062(12)
N5 0.0390(13) 0.0638(16) 0.0338(12) -0.0077(11) 0.0006(11) -0.0048(12)
O4 0.0435(13) 0.1038(19) 0.0395(12) -0.0104(13) -0.0021(10) -0.0097(13)
O5 0.0491(13) 0.0593(13) 0.0467(12) 0.0130(10) -0.0055(10) 0.0061(11)
O6 0.0569(15) 0.0550(13) 0.0594(14) -0.0033(11) -0.0183(11) -0.0102(11)
P1 0.0457(4) 0.0416(4) 0.0393(4) -0.0048(3) 0.0028(3) 0.0031(4)
P2 0.0440(4) 0.0514(4) 0.0334(4) -0.0040(3) 0.0027(3) -0.0012(4)
P3 0.0476(4) 0.0458(4) 0.0356(4) 0.0044(3) 0.0074(3) 0.0001(4)
P4 0.0435(4) 0.0591(5) 0.0283(3) -0.0002(3) -0.0008(3) -0.0026(4)
P5 0.0460(4) 0.0405(4) 0.0313(3) 0.0050(3) -0.0019(3) 0.0026(3)
P6 0.0477(4) 0.0393(4) 0.0378(4) 0.0020(3) -0.0088(3) -0.0044(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O2 1.434(4) . ?
C1 C2 1.518(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N4 1.464(4) . ?
C2 C3 1.511(5) . ?
C2 H2 0.9800 . ?
C3 C8 1.361(6) . ?
C3 C4 1.373(6) . ?
C4 C5 1.354(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.344(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.357(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 O1 1.437(4) . ?
C9 C10 1.522(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N6 1.454(4) . ?
C10 C11 1.515(5) . ?
C10 H10 0.9800 . ?
C11 C12 1.347(6) . ?
C11 C16 1.386(5) . ?
C12 C13 1.385(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.325(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O3 1.435(4) . ?
C17 C18 1.532(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N5 1.450(4) . ?
C18 C19 1.511(4) . ?
C18 H18 0.9800 . ?
C19 C20 1.272(6) . ?
C19 C24 1.281(7) . ?
C20 C21 1.423(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.206(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.238(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.413(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O4 1.424(4) . ?
C25 C26 1.524(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N10 1.446(4) . ?
C26 C27 1.509(4) . ?
C26 H26 0.9800 . ?
C27 C32 1.330(6) . ?
C27 C28 1.372(5) . ?
C28 C29 1.395(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.310(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.352(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 O5 1.427(4) . ?
C33 C34 1.514(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N11 1.449(4) . ?
C34 C35 1.520(5) . ?
C34 H34 0.9800 . ?
C35 C36 1.354(8) . ?
C35 C40 1.383(6) . ?
C36 C37 1.384(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.339(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.331(16) . ?
C38 H38 0.9300 . ?
C39 C40 1.420(11) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 O6 1.391(4) . ?
C41 C42 1.527(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 N12 1.457(4) . ?
C42 C43 1.508(5) . ?
C42 H42 0.9800 . ?
C43 C48 1.354(7) . ?
C43 C44 1.368(7) . ?
C44 C45 1.382(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.322(15) . ?
C45 H45 0.9300 . ?
C46 C47 1.344(15) . ?
C46 H46 0.9300 . ?
C47 C48 1.406(8) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
N1 P1 1.583(3) . ?
N1 P3 1.595(3) . ?
N2 P3 1.578(3) . ?
N2 P2 1.600(3) . ?
N3 P2 1.579(3) . ?
N3 P1 1.591(3) . ?
O2 P3 1.601(2) . ?
O3 P2 1.592(3) . ?
O1 P1 1.598(2) . ?
N7 P4 1.578(3) . ?
N7 P5 1.594(3) . ?
N8 P5 1.586(3) . ?
N8 P6 1.594(3) . ?
N9 P6 1.578(3) . ?
N9 P4 1.598(3) . ?
N10 P4 1.649(2) . ?
N10 H10A 0.8600 . ?
N11 P5 1.641(3) . ?
N11 H11 0.8600 . ?
N12 P6 1.625(3) . ?
N12 H12A 0.8600 . ?
N6 P1 1.647(3) . ?
N6 H6A 0.8600 . ?
N4 P3 1.648(3) . ?
N4 H4A 0.8600 . ?
N5 P2 1.639(2) . ?
N5 H5A 0.8600 . ?
O4 P4 1.589(3) . ?
O5 P5 1.601(2) . ?
O6 P6 1.604(2) . ?

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
O2 C1 C2 106.2(3) . . ?
O2 C1 H1A 110.5 . . ?
C2 C1 H1A 110.5 . . ?
O2 C1 H1B 110.5 . . ?
C2 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
N4 C2 C3 114.4(3) . . ?
N4 C2 C1 101.8(3) . . ?
C3 C2 C1 112.4(3) . . ?
N4 C2 H2 109.3 . . ?
C3 C2 H2 109.3 . . ?
C1 C2 H2 109.3 . . ?
C8 C3 C4 117.0(4) . . ?
C8 C3 C2 122.9(3) . . ?
C4 C3 C2 120.0(4) . . ?
C5 C4 C3 121.9(6) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C6 C5 C4 120.7(6) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 119.5(6) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C3 C8 C7 121.2(4) . . ?
C3 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
O1 C9 C10 107.4(3) . . ?
O1 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
O1 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
N6 C10 C11 113.5(3) . . ?
N6 C10 C9 102.0(3) . . ?
C11 C10 C9 112.2(3) . . ?
N6 C10 H10 109.6 . . ?
C11 C10 H10 109.6 . . ?
C9 C10 H10 109.6 . . ?
C12 C11 C16 119.0(4) . . ?
C12 C11 C10 122.1(3) . . ?
C16 C11 C10 118.8(4) . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.2(5) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.8(4) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
O3 C17 C18 105.6(3) . . ?
O3 C17 H17A 110.6 . . ?
C18 C17 H17A 110.6 . . ?
O3 C17 H17B 110.6 . . ?
C18 C17 H17B 110.6 . . ?
H17A C17 H17B 108.8 . . ?
N5 C18 C19 114.3(3) . . ?
N5 C18 C17 101.2(3) . . ?
C19 C18 C17 113.5(3) . . ?
N5 C18 H18 109.2 . . ?
C19 C18 H18 109.2 . . ?
C17 C18 H18 109.2 . . ?
C20 C19 C24 112.6(4) . . ?
C20 C19 C18 124.5(4) . . ?
C24 C19 C18 122.8(4) . . ?
C19 C20 C21 124.6(6) . . ?
C19 C20 H20 117.7 . . ?
C21 C20 H20 117.7 . . ?
C22 C21 C20 121.4(6) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 116.0(5) . . ?
C21 C22 H22 122.0 . . ?
C23 C22 H22 122.0 . . ?
C22 C23 C24 124.6(8) . . ?
C22 C23 H23 117.7 . . ?
C24 C23 H23 117.7 . . ?
C19 C24 C23 120.7(7) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
O4 C25 C26 106.7(3) . . ?
O4 C25 H25A 110.4 . . ?
C26 C25 H25A 110.4 . . ?
O4 C25 H25B 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
N10 C26 C27 113.9(3) . . ?
N10 C26 C25 101.9(2) . . ?
C27 C26 C25 113.8(3) . . ?
N10 C26 H26 109.0 . . ?
C27 C26 H26 109.0 . . ?
C25 C26 H26 109.0 . . ?
C32 C27 C28 117.2(4) . . ?
C32 C27 C26 122.7(3) . . ?
C28 C27 C26 120.1(4) . . ?
C27 C28 C29 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.9(5) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 119.9(6) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 122.0(5) . . ?
C27 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
O5 C33 C34 109.0(3) . . ?
O5 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O5 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
N11 C34 C33 102.6(3) . . ?
N11 C34 C35 113.5(3) . . ?
C33 C34 C35 111.5(3) . . ?
N11 C34 H34 109.7 . . ?
C33 C34 H34 109.7 . . ?
C35 C34 H34 109.7 . . ?
C36 C35 C40 120.1(5) . . ?
C36 C35 C34 121.6(4) . . ?
C40 C35 C34 118.3(5) . . ?
C35 C36 C37 121.0(7) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 118.9(9) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C39 C38 C37 122.2(9) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C38 C39 C40 120.2(9) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 117.5(8) . . ?
C35 C40 H40 121.3 . . ?
C39 C40 H40 121.3 . . ?
O6 C41 C42 108.9(3) . . ?
O6 C41 H41A 109.9 . . ?
C42 C41 H41A 109.9 . . ?
O6 C41 H41B 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
N12 C42 C43 113.1(3) . . ?
N12 C42 C41 102.6(3) . . ?
C43 C42 C41 111.6(3) . . ?
N12 C42 H42 109.8 . . ?
C43 C42 H42 109.8 . . ?
C41 C42 H42 109.8 . . ?
C48 C43 C44 118.7(5) . . ?
C48 C43 C42 121.1(4) . . ?
C44 C43 C42 120.2(5) . . ?
C43 C44 C45 120.9(9) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 119.7(9) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 121.5(8) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C48 119.5(9) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C43 C48 C47 119.7(7) . . ?
C43 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
P1 N1 P3 123.22(17) . . ?
P3 N2 P2 123.61(16) . . ?
P2 N3 P1 124.15(16) . . ?
C1 O2 P3 112.7(2) . . ?
C17 O3 P2 112.7(2) . . ?
C9 O1 P1 112.4(2) . . ?
P4 N7 P5 123.46(17) . . ?
P5 N8 P6 123.36(16) . . ?
P6 N9 P4 124.46(16) . . ?
C26 N10 P4 108.7(2) . . ?
C26 N10 H10A 125.6 . . ?
P4 N10 H10A 125.6 . . ?
C34 N11 P5 111.5(2) . . ?
C34 N11 H11 124.3 . . ?
P5 N11 H11 124.3 . . ?
C42 N12 P6 112.9(2) . . ?
C42 N12 H12A 123.6 . . ?
P6 N12 H12A 123.6 . . ?
C10 N6 P1 111.2(2) . . ?
C10 N6 H6A 124.4 . . ?
P1 N6 H6A 124.4 . . ?
C2 N4 P3 108.4(2) . . ?
C2 N4 H4A 125.8 . . ?
P3 N4 H4A 125.8 . . ?
C18 N5 P2 110.6(2) . . ?
C18 N5 H5A 124.7 . . ?
P2 N5 H5A 124.7 . . ?
C25 O4 P4 112.9(2) . . ?
C33 O5 P5 112.4(2) . . ?
C41 O6 P6 113.2(2) . . ?
N1 P1 N3 114.84(14) . . ?
N1 P1 O1 111.83(14) . . ?
N3 P1 O1 109.22(14) . . ?
N1 P1 N6 111.29(15) . . ?
N3 P1 N6 112.90(15) . . ?
O1 P1 N6 95.08(13) . . ?
N3 P2 O3 113.01(15) . . ?
N3 P2 N2 114.92(14) . . ?
O3 P2 N2 108.40(16) . . ?
N3 P2 N5 110.89(14) . . ?
O3 P2 N5 94.79(13) . . ?
N2 P2 N5 113.12(14) . . ?
N2 P3 N1 115.57(14) . . ?
N2 P3 O2 112.59(15) . . ?
N1 P3 O2 107.86(14) . . ?
N2 P3 N4 111.94(15) . . ?
N1 P3 N4 112.23(15) . . ?
O2 P3 N4 94.70(12) . . ?
N7 P4 O4 113.65(15) . . ?
N7 P4 N9 115.00(13) . . ?
O4 P4 N9 108.72(15) . . ?
N7 P4 N10 111.13(14) . . ?
O4 P4 N10 94.74(13) . . ?
N9 P4 N10 111.85(15) . . ?
N8 P5 N7 115.68(13) . . ?
N8 P5 O5 111.22(13) . . ?
N7 P5 O5 109.29(14) . . ?
N8 P5 N11 111.23(15) . . ?
N7 P5 N11 112.47(15) . . ?
O5 P5 N11 95.06(13) . . ?
N9 P6 N8 114.95(13) . . ?
N9 P6 O6 113.54(15) . . ?
N8 P6 O6 106.96(13) . . ?
N9 P6 N12 110.57(15) . . ?
N8 P6 N12 113.92(16) . . ?
O6 P6 N12 95.26(13) . . ?

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
O2 C1 C2 N4 -36.8(4) . . . . ?
O2 C1 C2 C3 -159.6(3) . . . . ?
N4 C2 C3 C8 -37.7(5) . . . . ?
C1 C2 C3 C8 77.7(5) . . . . ?
N4 C2 C3 C4 146.1(5) . . . . ?
C1 C2 C3 C4 -98.5(5) . . . . ?
C8 C3 C4 C5 -0.4(10) . . . . ?
C2 C3 C4 C5 176.0(7) . . . . ?
C3 C4 C5 C6 -1.2(13) . . . . ?
C4 C5 C6 C7 2.6(14) . . . . ?
C5 C6 C7 C8 -2.4(11) . . . . ?
C4 C3 C8 C7 0.5(7) . . . . ?
C2 C3 C8 C7 -175.8(5) . . . . ?
C6 C7 C8 C3 0.9(9) . . . . ?
O1 C9 C10 N6 -33.6(3) . . . . ?
O1 C9 C10 C11 -155.5(3) . . . . ?
N6 C10 C11 C12 -31.7(6) . . . . ?
C9 C10 C11 C12 83.2(5) . . . . ?
N6 C10 C11 C16 152.6(3) . . . . ?
C9 C10 C11 C16 -92.4(4) . . . . ?
C16 C11 C12 C13 -2.0(8) . . . . ?
C10 C11 C12 C13 -177.6(5) . . . . ?
C11 C12 C13 C14 1.8(10) . . . . ?
C12 C13 C14 C15 -1.1(10) . . . . ?
C13 C14 C15 C16 0.6(8) . . . . ?
C14 C15 C16 C11 -0.7(6) . . . . ?
C12 C11 C16 C15 1.4(6) . . . . ?
C10 C11 C16 C15 177.2(4) . . . . ?
O3 C17 C18 N5 -37.8(4) . . . . ?
O3 C17 C18 C19 -160.6(3) . . . . ?
N5 C18 C19 C20 -152.0(7) . . . . ?
C17 C18 C19 C20 -36.7(8) . . . . ?
N5 C18 C19 C24 33.4(10) . . . . ?
C17 C18 C19 C24 148.7(9) . . . . ?
C24 C19 C20 C21 -1.3(15) . . . . ?
C18 C19 C20 C21 -176.4(9) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C20 C21 C22 C23 0.4(18) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C20 C19 C24 C23 3.7(19) . . . . ?
C18 C19 C24 C23 179.0(12) . . . . ?
C22 C23 C24 C19 -5(3) . . . . ?
O4 C25 C26 N10 -35.0(4) . . . . ?
O4 C25 C26 C27 -158.0(3) . . . . ?
N10 C26 C27 C32 -41.3(6) . . . . ?
C25 C26 C27 C32 74.9(5) . . . . ?
N10 C26 C27 C28 140.5(5) . . . . ?
C25 C26 C27 C28 -103.3(5) . . . . ?
C32 C27 C28 C29 -4.3(9) . . . . ?
C26 C27 C28 C29 174.1(6) . . . . ?
C27 C28 C29 C30 4.2(12) . . . . ?
C28 C29 C30 C31 -1.1(13) . . . . ?
C29 C30 C31 C32 -1.7(12) . . . . ?
C28 C27 C32 C31 1.5(8) . . . . ?
C26 C27 C32 C31 -176.8(5) . . . . ?
C30 C31 C32 C27 1.5(10) . . . . ?
O5 C33 C34 N11 -28.0(4) . . . . ?
O5 C33 C34 C35 -149.8(3) . . . . ?
N11 C34 C35 C36 -21.4(6) . . . . ?
C33 C34 C35 C36 93.9(5) . . . . ?
N11 C34 C35 C40 161.5(4) . . . . ?
C33 C34 C35 C40 -83.2(5) . . . . ?
C40 C35 C36 C37 -0.7(9) . . . . ?
C34 C35 C36 C37 -177.8(5) . . . . ?
C35 C36 C37 C38 2.0(11) . . . . ?
C36 C37 C38 C39 -0.8(16) . . . . ?
C37 C38 C39 C40 -1.6(19) . . . . ?
C36 C35 C40 C39 -1.6(9) . . . . ?
C34 C35 C40 C39 175.5(6) . . . . ?
C38 C39 C40 C35 2.8(14) . . . . ?
O6 C41 C42 N12 -27.1(4) . . . . ?
O6 C41 C42 C43 -148.5(3) . . . . ?
N12 C42 C43 C48 -65.6(5) . . . . ?
C41 C42 C43 C48 49.5(5) . . . . ?
N12 C42 C43 C44 117.5(4) . . . . ?
C41 C42 C43 C44 -127.4(5) . . . . ?
C48 C43 C44 C45 -1.2(8) . . . . ?
C42 C43 C44 C45 175.8(6) . . . . ?
C43 C44 C45 C46 1.9(12) . . . . ?
C44 C45 C46 C47 -1.4(15) . . . . ?
C45 C46 C47 C48 0.2(13) . . . . ?
C44 C43 C48 C47 0.0(8) . . . . ?
C42 C43 C48 C47 -177.0(5) . . . . ?
C46 C47 C48 C43 0.5(10) . . . . ?
C2 C1 O2 P3 19.6(4) . . . . ?
C18 C17 O3 P2 24.9(4) . . . . ?
C10 C9 O1 P1 21.7(3) . . . . ?
C27 C26 N10 P4 162.5(3) . . . . ?
C25 C26 N10 P4 39.5(3) . . . . ?
C33 C34 N11 P5 31.7(3) . . . . ?
C35 C34 N11 P5 152.1(3) . . . . ?
C43 C42 N12 P6 144.6(3) . . . . ?
C41 C42 N12 P6 24.2(4) . . . . ?
C11 C10 N6 P1 154.7(3) . . . . ?
C9 C10 N6 P1 33.8(3) . . . . ?
C3 C2 N4 P3 162.0(3) . . . . ?
C1 C2 N4 P3 40.6(3) . . . . ?
C19 C18 N5 P2 160.0(2) . . . . ?
C17 C18 N5 P2 37.7(3) . . . . ?
C26 C25 O4 P4 17.3(4) . . . . ?
C34 C33 O5 P5 14.3(4) . . . . ?
C42 C41 O6 P6 20.5(4) . . . . ?
P3 N1 P1 N3 -17.7(3) . . . . ?
P3 N1 P1 O1 107.53(19) . . . . ?
P3 N1 P1 N6 -147.49(19) . . . . ?
P2 N3 P1 N1 17.1(3) . . . . ?
P2 N3 P1 O1 -109.5(2) . . . . ?
P2 N3 P1 N6 146.1(2) . . . . ?
C9 O1 P1 N1 113.9(2) . . . . ?
C9 O1 P1 N3 -117.9(2) . . . . ?
C9 O1 P1 N6 -1.4(3) . . . . ?
C10 N6 P1 N1 -136.5(2) . . . . ?
C10 N6 P1 N3 92.7(3) . . . . ?
C10 N6 P1 O1 -20.7(3) . . . . ?
P1 N3 P2 O3 110.3(2) . . . . ?
P1 N3 P2 N2 -14.8(3) . . . . ?
P1 N3 P2 N5 -144.7(2) . . . . ?
C17 O3 P2 N3 112.5(3) . . . . ?
C17 O3 P2 N2 -118.9(3) . . . . ?
C17 O3 P2 N5 -2.6(3) . . . . ?
P3 N2 P2 N3 13.1(3) . . . . ?
P3 N2 P2 O3 -114.4(2) . . . . ?
P3 N2 P2 N5 141.8(2) . . . . ?
C18 N5 P2 N3 -139.4(2) . . . . ?
C18 N5 P2 O3 -22.6(3) . . . . ?
C18 N5 P2 N2 89.8(2) . . . . ?
P2 N2 P3 N1 -13.8(3) . . . . ?
P2 N2 P3 O2 110.7(2) . . . . ?
P2 N2 P3 N4 -144.0(2) . . . . ?
P1 N1 P3 N2 16.3(3) . . . . ?
P1 N1 P3 O2 -110.68(19) . . . . ?
P1 N1 P3 N4 146.33(18) . . . . ?
C1 O2 P3 N2 120.2(3) . . . . ?
C1 O2 P3 N1 -111.1(3) . . . . ?
C1 O2 P3 N4 4.1(3) . . . . ?
C2 N4 P3 N2 -144.4(2) . . . . ?
C2 N4 P3 N1 83.7(2) . . . . ?
C2 N4 P3 O2 -27.8(3) . . . . ?
P5 N7 P4 O4 112.4(2) . . . . ?
P5 N7 P4 N9 -13.8(3) . . . . ?
P5 N7 P4 N10 -142.2(2) . . . . ?
C25 O4 P4 N7 121.0(3) . . . . ?
C25 O4 P4 N9 -109.5(3) . . . . ?
C25 O4 P4 N10 5.5(3) . . . . ?
P6 N9 P4 N7 13.3(3) . . . . ?
P6 N9 P4 O4 -115.4(2) . . . . ?
P6 N9 P4 N10 141.3(2) . . . . ?
C26 N10 P4 N7 -145.8(2) . . . . ?
C26 N10 P4 O4 -28.2(3) . . . . ?
C26 N10 P4 N9 84.2(3) . . . . ?
P6 N8 P5 N7 -15.2(3) . . . . ?
P6 N8 P5 O5 110.24(19) . . . . ?
P6 N8 P5 N11 -145.14(18) . . . . ?
P4 N7 P5 N8 14.9(3) . . . . ?
P4 N7 P5 O5 -111.5(2) . . . . ?
P4 N7 P5 N11 144.23(19) . . . . ?
C33 O5 P5 N8 119.2(2) . . . . ?
C33 O5 P5 N7 -111.9(2) . . . . ?
C33 O5 P5 N11 4.1(3) . . . . ?
C34 N11 P5 N8 -137.6(2) . . . . ?
C34 N11 P5 N7 90.8(2) . . . . ?
C34 N11 P5 O5 -22.5(2) . . . . ?
P4 N9 P6 N8 -13.6(3) . . . . ?
P4 N9 P6 O6 110.0(2) . . . . ?
P4 N9 P6 N12 -144.3(2) . . . . ?
P5 N8 P6 N9 14.5(3) . . . . ?
P5 N8 P6 O6 -112.5(2) . . . . ?
P5 N8 P6 N12 143.60(19) . . . . ?
C41 O6 P6 N9 109.9(3) . . . . ?
C41 O6 P6 N8 -122.2(3) . . . . ?
C41 O6 P6 N12 -5.3(3) . . . . ?
C42 N12 P6 N9 -130.3(3) . . . . ?
C42 N12 P6 N8 98.5(3) . . . . ?
C42 N12 P6 O6 -12.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.059
#===END
data_amj3s
_database_code_depnum_ccdc_archive 'CCDC 757634'
#TrackingRef 'asymmetricspirocylicphosphazene21.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Phosphazene 3 with propylene sulfide inclusion
;
_chemical_name_common            
'Phosphazene 3 with propylene sulfide inclusion'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H24 N6 O3 P3), 0.56(C3 S)'
_chemical_formula_sum            'C50.78 H48 N12 O6 P6 S0.89'
_chemical_formula_weight         1136.74

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   30.844(4)
_cell_length_b                   30.844(4)
_cell_length_c                   16.089(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     13256(4)
_cell_formula_units_Z            9
_cell_measurement_temperature    144(2)
_cell_measurement_reflns_used    7413
_cell_measurement_theta_min      2.490
_cell_measurement_theta_max      24.462

_exptl_crystal_description       pyramid
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5246
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      144(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            26923
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_sigmaI/netI    0.1094
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         28.30
_reflns_number_total             9600
_reflns_number_gt                5311
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(18)
_refine_ls_number_reflns         9600
_refine_ls_number_parameters     731
_refine_ls_number_restraints     1582
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.1169
_refine_ls_wR_factor_ref         0.3332
_refine_ls_wR_factor_gt          0.2973
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.016

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 0.6618(3) 0.0657(4) 0.3162(7) 0.084(3) Uani 1 1 d DU . .
H1A H 0.6287 0.0620 0.3284 0.101 Uiso 1 1 calc R . .
H1B H 0.6633 0.0372 0.3417 0.101 Uiso 1 1 calc R . .
C2 C 0.6705(3) 0.0672(3) 0.2223(5) 0.0620(18) Uani 1 1 d DU . .
H2 H 0.6565 0.0868 0.1953 0.074 Uiso 1 1 calc R . .
C3 C 0.6486(3) 0.0175(3) 0.1823(5) 0.0600(17) Uani 1 1 d DU . .
C4 C 0.6097(3) 0.0010(4) 0.1246(7) 0.090(3) Uani 1 1 d DU . .
H4 H 0.5964 0.0219 0.1109 0.107 Uiso 1 1 calc R . .
C5 C 0.5905(3) -0.0451(4) 0.0875(8) 0.098(3) Uani 1 1 d DU . .
H5 H 0.5656 -0.0546 0.0456 0.118 Uiso 1 1 calc R . .
C6 C 0.6066(4) -0.0778(4) 0.1101(9) 0.112(4) Uani 1 1 d DU . .
H6 H 0.5907 -0.1110 0.0892 0.135 Uiso 1 1 calc R . .
C7 C 0.6470(4) -0.0607(3) 0.1646(9) 0.100(3) Uani 1 1 d DU . .
H7 H 0.6611 -0.0811 0.1778 0.120 Uiso 1 1 calc R . .
C8 C 0.6656(3) -0.0153(3) 0.1979(7) 0.077(2) Uani 1 1 d DU . .
H8 H 0.6927 -0.0047 0.2355 0.092 Uiso 1 1 calc R . .
C9 C 0.8301(4) 0.3237(4) 0.3301(7) 0.084(3) Uani 1 1 d DU . .
H9A H 0.8492 0.3475 0.3752 0.101 Uiso 1 1 calc R . .
H9B H 0.8031 0.3302 0.3123 0.101 Uiso 1 1 calc R . .
C10 C 0.8646(4) 0.3311(4) 0.2568(6) 0.076(2) Uani 1 1 d DU . .
H10 H 0.8981 0.3394 0.2797 0.091 Uiso 1 1 calc R . .
C11 C 0.8722(3) 0.3717(3) 0.1998(5) 0.072(2) Uani 1 1 d DU . .
C12 C 0.9104(4) 0.4204(3) 0.2165(6) 0.085(3) Uani 1 1 d DU . .
H12 H 0.9331 0.4266 0.2609 0.102 Uiso 1 1 calc R . .
C13 C 0.9150(5) 0.4586(4) 0.1694(8) 0.106(4) Uani 1 1 d DU . .
H13 H 0.9398 0.4918 0.1836 0.128 Uiso 1 1 calc R . .
C14 C 0.8852(5) 0.4512(5) 0.1022(8) 0.106(3) Uani 1 1 d DU . .
H14 H 0.8893 0.4786 0.0694 0.128 Uiso 1 1 calc R . .
C15 C 0.8485(4) 0.4024(5) 0.0826(7) 0.112(4) Uani 1 1 d DU . .
H15 H 0.8281 0.3958 0.0349 0.135 Uiso 1 1 calc R . .
C16 C 0.8425(3) 0.3653(4) 0.1312(6) 0.091(3) Uani 1 1 d DU . .
H16 H 0.8165 0.3325 0.1183 0.109 Uiso 1 1 calc R . .
C17 C 0.8751(7) 0.1629(9) 0.5106(10) 0.172(6) Uani 1 1 d DU . .
C18 C 0.8909(6) 0.1377(7) 0.4471(11) 0.150(5) Uani 1 1 d DU . .
C19 C 0.9423(6) 0.1496(9) 0.4638(9) 0.197(7) Uani 1 1 d DU . .
C20 C 0.9607(6) 0.1262(8) 0.4094(11) 0.189(7) Uani 1 1 d DU . .
H20 H 0.9461 0.1158 0.3559 0.227 Uiso 1 1 calc R . .
C21 C 0.9984(7) 0.1184(9) 0.4320(13) 0.207(7) Uani 1 1 d DU . .
H21 H 1.0083 0.1001 0.3969 0.249 Uiso 1 1 calc R . .
C22 C 1.0217(6) 0.1369(10) 0.5051(11) 0.204(8) Uani 1 1 d DU . .
H22 H 1.0529 0.1388 0.5157 0.245 Uiso 1 1 calc R . .
C23 C 1.0011(8) 0.1533(11) 0.5647(12) 0.220(9) Uani 1 1 d DU . .
H23 H 1.0142 0.1608 0.6196 0.264 Uiso 1 1 calc R . .
C24 C 0.9628(7) 0.1579(11) 0.5429(10) 0.215(8) Uani 1 1 d DU . .
H24 H 0.9478 0.1678 0.5847 0.258 Uiso 1 1 calc R . .
N1 N 0.7680(3) 0.1909(3) 0.2697(6) 0.081(2) Uani 1 1 d U . .
N2 N 0.8573(3) 0.2248(3) 0.3415(5) 0.0807(18) Uani 1 1 d U . .
N3 N 0.7940(2) 0.1267(3) 0.3328(5) 0.0717(18) Uani 1 1 d U . .
N4 N 0.7247(2) 0.0951(3) 0.2156(5) 0.0676(18) Uani 1 1 d U . .
H4A H 0.7417 0.0913 0.1749 0.081 Uiso 1 1 calc R . .
N5 N 0.8410(3) 0.2796(3) 0.2223(5) 0.082(2) Uani 1 1 d U . .
H5A H 0.8397 0.2724 0.1692 0.098 Uiso 1 1 calc R . .
N6 N 0.8917(3) 0.1622(4) 0.3622(6) 0.092(2) Uani 1 1 d U . .
H6A H 0.9124 0.1693 0.3202 0.111 Uiso 1 1 calc R . .
P1 P 0.75049(7) 0.13436(9) 0.29267(16) 0.0659(6) Uani 1 1 d U . .
P2 P 0.81750(9) 0.23814(10) 0.29703(17) 0.0789(7) Uani 1 1 d U . .
P3 P 0.84424(9) 0.17124(11) 0.37128(16) 0.0775(7) Uani 1 1 d U . .
O1 O 0.7017(2) 0.1129(2) 0.3482(4) 0.0801(19) Uani 1 1 d U . .
O2 O 0.8084(3) 0.2720(3) 0.3600(5) 0.099(2) Uani 1 1 d U . .
O3 O 0.8419(3) 0.1664(3) 0.4719(5) 0.110(3) Uani 1 1 d U . .
C25 C 0.7803(5) 0.1842(6) -0.0725(7) 0.104(3) Uani 1 1 d DU . .
H25A H 0.7645 0.1632 -0.1222 0.124 Uiso 1 1 calc R . .
H25B H 0.7947 0.2198 -0.0881 0.124 Uiso 1 1 calc R . .
C26 C 0.7407(4) 0.1696(4) 0.0008(6) 0.083(2) Uani 1 1 d DU . .
H26 H 0.7174 0.1325 0.0024 0.099 Uiso 1 1 calc R . .
C27 C 0.7127(3) 0.1965(3) -0.0120(6) 0.0697(19) Uani 1 1 d DU . .
C28 C 0.7218(4) 0.2380(3) 0.0372(6) 0.076(2) Uani 1 1 d DU . .
H28 H 0.7453 0.2484 0.0814 0.092 Uiso 1 1 calc R . .
C29 C 0.6966(5) 0.2637(5) 0.0211(8) 0.099(3) Uani 1 1 d DU . .
H29 H 0.7034 0.2922 0.0535 0.119 Uiso 1 1 calc R . .
C30 C 0.6619(5) 0.2484(6) -0.0411(8) 0.118(4) Uani 1 1 d DU . .
H30 H 0.6445 0.2660 -0.0514 0.142 Uiso 1 1 calc R . .
C31 C 0.6522(4) 0.2069(5) -0.0896(8) 0.110(4) Uani 1 1 d DU . .
H31 H 0.6285 0.1966 -0.1336 0.133 Uiso 1 1 calc R . .
C32 C 0.6765(3) 0.1816(4) -0.0737(6) 0.089(3) Uani 1 1 d DU . .
H32 H 0.6686 0.1527 -0.1057 0.107 Uiso 1 1 calc R . .
C33 C 0.8588(4) 0.0353(5) 0.1253(8) 0.097(3) Uani 1 1 d DU . .
H33A H 0.8882 0.0306 0.1205 0.116 Uiso 1 1 calc R . .
H33B H 0.8296 0.0062 0.0996 0.116 Uiso 1 1 calc R . .
C34 C 0.8483(3) 0.0400(4) 0.2150(7) 0.093(2) Uani 1 1 d DU . .
H34 H 0.8811 0.0605 0.2440 0.112 Uiso 1 1 calc R . .
C35 C 0.8206(4) -0.0093(4) 0.2579(7) 0.104(3) Uani 1 1 d DU . .
C36 C 0.7773(4) -0.0479(4) 0.2249(8) 0.104(3) Uani 1 1 d DU . .
H36 H 0.7631 -0.0429 0.1759 0.125 Uiso 1 1 calc R . .
C37 C 0.7545(5) -0.0943(5) 0.2643(9) 0.121(4) Uani 1 1 d DU . .
H37 H 0.7255 -0.1220 0.2414 0.145 Uiso 1 1 calc R . .
C38 C 0.7748(6) -0.0990(6) 0.3368(10) 0.142(5) Uani 1 1 d DU . .
H38 H 0.7596 -0.1304 0.3643 0.170 Uiso 1 1 calc R . .
C39 C 0.8175(7) -0.0588(6) 0.3713(10) 0.156(5) Uani 1 1 d DU . .
H39 H 0.8308 -0.0627 0.4222 0.187 Uiso 1 1 calc R . .
C40 C 0.8391(5) -0.0152(6) 0.3322(8) 0.122(4) Uani 1 1 d DU . .
H40 H 0.8678 0.0125 0.3558 0.146 Uiso 1 1 calc R . .
C41 C 1.0054(5) 0.2812(7) 0.1195(11) 0.150(8) Uani 0.85(4) 1 d PDU . .
C42A C 0.9827(6) 0.3059(8) 0.1766(12) 0.087(5) Uani 0.458(11) 1 d PDU A 1
C43A C 1.0196(5) 0.3293(5) 0.2426(10) 0.064(4) Uani 0.458(11) 1 d PDU A 1
C44A C 1.0513(7) 0.3108(6) 0.2624(13) 0.090(5) Uani 0.458(11) 1 d PDU A 1
H44A H 1.0472 0.2806 0.2394 0.108 Uiso 0.458(11) 1 calc PR A 1
C45A C 1.0886(7) 0.3390(8) 0.3171(15) 0.101(6) Uani 0.458(11) 1 d PDU A 1
H45A H 1.1106 0.3273 0.3327 0.121 Uiso 0.458(11) 1 calc PR A 1
C46A C 1.0965(8) 0.3825(8) 0.3508(15) 0.100(6) Uani 0.458(11) 1 d PDU A 1
H46A H 1.1251 0.4014 0.3849 0.120 Uiso 0.458(11) 1 calc PR A 1
C47A C 1.0640(8) 0.3995(7) 0.3366(13) 0.097(6) Uani 0.458(11) 1 d PDU A 1
H47A H 1.0662 0.4275 0.3650 0.116 Uiso 0.458(11) 1 calc PR A 1
C48A C 1.0287(3) 0.3737(4) 0.2793(7) 0.082(5) Uani 0.458(11) 1 d PDU A 1
H48A H 1.0082 0.3870 0.2625 0.098 Uiso 0.458(11) 1 calc PR A 1
C42B C 0.9976(3) 0.2875(4) 0.2154(7) 0.116(7) Uani 0.542(11) 1 d PRU A 2
C43B C 1.0278(3) 0.2970(4) 0.2921(7) 0.084(4) Uani 0.542(11) 1 d PRDU A 2
C44B C 1.0666(3) 0.3454(4) 0.3072(7) 0.127(8) Uani 0.542(11) 1 d PRDU A 2
H44B H 1.0734 0.3717 0.2694 0.152 Uiso 0.542(11) 1 d PR A 2
C45B C 1.0952(7) 0.3532(8) 0.3816(16) 0.121(8) Uani 0.542(11) 1 d PDU A 2
H45B H 1.1224 0.3858 0.3929 0.145 Uiso 0.542(11) 1 calc PR A 2
C46B C 1.0854(7) 0.3170(7) 0.4349(15) 0.088(5) Uani 0.542(11) 1 d PDU A 2
H46B H 1.1079 0.3233 0.4796 0.106 Uiso 0.542(11) 1 calc PR A 2
C47B C 1.0459(8) 0.2730(7) 0.428(2) 0.118(7) Uani 0.542(11) 1 d PDU A 2
H47B H 1.0349 0.2500 0.4732 0.141 Uiso 0.542(11) 1 calc PR A 2
C48B C 1.0169(6) 0.2590(7) 0.3439(19) 0.100(5) Uani 0.542(11) 1 d PDU A 2
H48B H 0.9929 0.2254 0.3302 0.120 Uiso 0.542(11) 1 calc PR A 2
N7 N 0.8711(3) 0.2224(3) 0.0932(6) 0.084(2) Uani 1 1 d U . .
N8 N 0.8987(2) 0.1609(3) 0.1727(6) 0.085(2) Uani 1 1 d U . .
N9 N 0.8104(2) 0.1223(3) 0.0909(5) 0.0609(15) Uani 1 1 d U . .
N10 N 0.7739(3) 0.1860(3) 0.0730(5) 0.0765(19) Uani 1 1 d U . .
H10A H 0.7693 0.1995 0.1178 0.092 Uiso 1 1 calc R . .
N11 N 0.8233(3) 0.0704(3) 0.2094(5) 0.0738(17) Uani 1 1 d U . .
H11 H 0.7979 0.0661 0.2401 0.089 Uiso 1 1 calc R . .
N12 N 0.9419(3) 0.2567(4) 0.2154(6) 0.105(3) Uani 1 1 d U . .
H12A H 0.9349 0.2509 0.2686 0.126 Uiso 1 1 calc R A 1
P4 P 0.82147(9) 0.17573(9) 0.05964(16) 0.0707(6) Uani 1 1 d U . .
P5 P 0.91413(9) 0.21748(11) 0.1402(2) 0.0929(10) Uani 1 1 d U A .
P6 P 0.85034(7) 0.11273(10) 0.13752(17) 0.0718(7) Uani 1 1 d U . .
O4 O 0.8190(3) 0.1747(3) -0.0378(4) 0.0891(19) Uani 1 1 d U . .
O5A O 0.9650(19) 0.236(2) 0.097(3) 0.107(8) Uani 0.30 1 d PU A 1
O5B O 0.9620(8) 0.2467(9) 0.0764(12) 0.108(6) Uani 0.70 1 d PU A 2
O6 O 0.8689(2) 0.0827(3) 0.0827(5) 0.091(2) Uani 1 1 d U . .
S1 S 0.8791(6) 1.0070(6) 0.9084(11) 0.210(7) Uiso 0.556(19) 1 d PU . .
C49 C 0.9307(12) 1.0389(13) 0.931(2) 0.134(10) Uiso 0.556(19) 1 d PU . .
C50 C 0.9001(16) 0.9873(16) 0.924(3) 0.157(12) Uiso 0.556(19) 1 d PU . .
C51 C 0.8656(12) 0.9588(12) 0.958(2) 0.128(9) Uiso 0.556(19) 1 d PU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.056(4) 0.091(6) 0.084(6) -0.023(5) 0.013(4) 0.021(4)
C2 0.045(3) 0.082(5) 0.060(4) -0.009(4) 0.000(3) 0.033(3)
C3 0.044(3) 0.067(4) 0.060(4) -0.004(3) 0.000(3) 0.021(3)
C4 0.049(4) 0.136(7) 0.085(7) -0.039(6) -0.020(4) 0.047(5)
C5 0.055(5) 0.128(8) 0.090(8) -0.035(6) -0.001(5) 0.030(5)
C6 0.076(6) 0.101(7) 0.130(11) -0.014(7) 0.021(6) 0.022(5)
C7 0.095(7) 0.058(5) 0.138(10) 0.000(6) 0.012(6) 0.032(5)
C8 0.067(5) 0.074(5) 0.090(7) 0.002(5) -0.007(5) 0.035(4)
C9 0.107(7) 0.092(5) 0.065(6) -0.011(4) 0.013(5) 0.059(5)
C10 0.084(5) 0.083(4) 0.059(5) -0.010(4) 0.009(4) 0.042(4)
C11 0.077(5) 0.094(4) 0.045(4) -0.015(4) -0.005(4) 0.042(4)
C12 0.122(7) 0.079(4) 0.063(6) -0.021(4) -0.034(5) 0.058(5)
C13 0.161(10) 0.088(5) 0.103(8) -0.010(6) -0.036(7) 0.086(6)
C14 0.130(9) 0.150(8) 0.072(7) 0.015(7) -0.002(6) 0.094(7)
C15 0.086(7) 0.194(10) 0.067(7) 0.007(7) -0.023(5) 0.077(7)
C16 0.062(5) 0.130(7) 0.067(6) -0.018(5) -0.011(4) 0.038(5)
C17 0.111(9) 0.286(18) 0.071(6) 0.023(10) 0.000(7) 0.063(10)
C18 0.169(10) 0.165(12) 0.119(9) -0.008(8) -0.081(8) 0.086(9)
C19 0.168(11) 0.36(2) 0.069(8) -0.017(12) -0.040(9) 0.134(12)
C20 0.160(13) 0.27(2) 0.135(13) -0.015(13) -0.050(11) 0.110(13)
C21 0.129(12) 0.31(2) 0.166(14) 0.029(15) -0.028(11) 0.096(12)
C22 0.090(9) 0.37(2) 0.128(12) 0.071(14) 0.009(8) 0.101(12)
C23 0.148(14) 0.38(2) 0.133(13) 0.045(15) -0.017(11) 0.134(15)
C24 0.159(13) 0.39(2) 0.108(10) -0.017(14) -0.060(10) 0.147(14)
N1 0.074(4) 0.083(4) 0.085(6) -0.021(4) 0.006(4) 0.039(3)
N2 0.069(4) 0.082(4) 0.064(4) -0.036(3) 0.001(3) 0.017(3)
N3 0.049(3) 0.084(4) 0.065(4) -0.005(4) -0.007(3) 0.021(3)
N4 0.046(3) 0.077(4) 0.064(4) -0.016(3) 0.005(3) 0.018(3)
N5 0.074(4) 0.085(4) 0.067(4) -0.030(3) 0.014(4) 0.025(3)
N6 0.054(4) 0.114(6) 0.085(5) -0.013(5) -0.017(4) 0.024(4)
P1 0.0494(10) 0.0799(14) 0.0569(12) -0.0176(11) 0.0056(10) 0.0237(10)
P2 0.0744(14) 0.0757(14) 0.0677(15) -0.0227(12) 0.0184(12) 0.0233(11)
P3 0.0574(11) 0.0909(16) 0.0497(12) -0.0145(12) -0.0043(10) 0.0114(11)
O1 0.051(3) 0.083(4) 0.078(4) -0.031(3) 0.009(3) 0.013(3)
O2 0.111(5) 0.077(4) 0.084(5) -0.018(3) 0.044(4) 0.028(4)
O3 0.083(4) 0.123(6) 0.058(4) -0.007(4) -0.003(3) 0.001(4)
C25 0.115(8) 0.156(10) 0.056(5) -0.010(6) 0.019(5) 0.079(7)
C26 0.096(6) 0.100(6) 0.057(5) -0.011(5) 0.006(4) 0.053(5)
C27 0.054(4) 0.080(5) 0.066(5) 0.010(4) 0.017(3) 0.026(4)
C28 0.081(5) 0.071(5) 0.066(6) -0.001(4) -0.001(4) 0.029(4)
C29 0.119(8) 0.114(8) 0.082(7) 0.013(6) 0.016(5) 0.071(7)
C30 0.098(8) 0.177(11) 0.091(9) 0.019(7) 0.011(6) 0.078(8)
C31 0.070(6) 0.182(11) 0.076(7) 0.009(7) -0.001(5) 0.061(7)
C32 0.064(5) 0.110(7) 0.059(5) -0.002(5) 0.006(4) 0.017(4)
C33 0.079(6) 0.128(7) 0.127(7) -0.040(6) -0.022(5) 0.084(6)
C34 0.060(5) 0.121(6) 0.121(6) -0.037(5) -0.038(5) 0.063(4)
C35 0.118(7) 0.137(6) 0.101(7) -0.039(5) -0.029(6) 0.096(5)
C36 0.124(8) 0.119(7) 0.099(8) -0.033(6) -0.032(6) 0.083(6)
C37 0.137(10) 0.151(8) 0.105(9) -0.019(8) -0.010(7) 0.095(7)
C38 0.216(13) 0.163(9) 0.129(11) -0.020(8) -0.028(10) 0.157(9)
C39 0.221(15) 0.207(12) 0.123(11) -0.041(8) -0.056(10) 0.169(11)
C40 0.151(10) 0.184(10) 0.101(8) -0.054(6) -0.049(7) 0.137(9)
C41 0.084(6) 0.160(12) 0.103(8) -0.078(9) 0.038(6) -0.015(7)
C42A 0.071(9) 0.080(8) 0.060(10) -0.004(7) 0.015(6) 0.000(6)
C43A 0.051(6) 0.040(6) 0.079(9) -0.017(6) 0.020(6) 0.005(5)
C44A 0.093(11) 0.067(10) 0.114(14) -0.023(9) 0.007(9) 0.041(8)
C45A 0.071(11) 0.105(12) 0.116(15) -0.014(11) 0.013(9) 0.036(9)
C46A 0.086(11) 0.069(10) 0.089(14) -0.004(9) -0.008(10) -0.004(8)
C47A 0.109(14) 0.071(11) 0.076(13) -0.032(9) 0.004(10) 0.019(9)
C48A 0.090(11) 0.070(10) 0.076(12) -0.031(9) 0.012(8) 0.034(8)
C42B 0.070(7) 0.126(12) 0.065(8) -0.031(8) 0.019(6) -0.015(8)
C43B 0.045(6) 0.076(8) 0.089(8) -0.031(7) 0.018(6) -0.002(7)
C44B 0.086(11) 0.099(9) 0.093(11) 0.006(9) -0.026(9) -0.031(9)
C45B 0.110(12) 0.077(10) 0.085(12) -0.011(8) -0.029(10) -0.022(10)
C46B 0.061(8) 0.076(9) 0.102(12) -0.008(8) 0.000(8) 0.015(7)
C47B 0.082(11) 0.067(8) 0.183(16) 0.002(10) -0.037(12) 0.022(7)
C48B 0.044(7) 0.076(8) 0.167(15) -0.018(8) -0.009(9) 0.019(7)
N7 0.090(4) 0.078(4) 0.069(5) -0.021(4) 0.021(3) 0.031(4)
N8 0.043(3) 0.102(4) 0.101(6) -0.038(4) 0.007(3) 0.029(3)
N9 0.045(3) 0.073(4) 0.069(4) -0.026(3) 0.002(3) 0.033(3)
N10 0.105(5) 0.095(5) 0.050(4) -0.005(4) 0.010(4) 0.066(4)
N11 0.060(4) 0.107(5) 0.071(4) -0.025(4) -0.015(3) 0.054(3)
N12 0.066(4) 0.095(5) 0.076(5) -0.040(4) 0.024(3) -0.019(4)
P4 0.0723(13) 0.0816(15) 0.0531(12) -0.0177(11) 0.0128(11) 0.0348(12)
P5 0.0606(12) 0.0925(17) 0.086(2) -0.0395(15) 0.0218(13) 0.0084(12)
P6 0.0431(9) 0.0923(15) 0.0815(17) -0.0361(13) -0.0095(10) 0.0349(10)
O4 0.094(4) 0.122(5) 0.052(3) -0.013(3) 0.018(3) 0.055(4)
O5A 0.053(7) 0.130(13) 0.079(17) -0.045(10) 0.015(9) 0.000(8)
O5B 0.068(5) 0.128(10) 0.077(9) -0.045(7) 0.021(6) 0.010(6)
O6 0.054(3) 0.108(5) 0.115(5) -0.042(4) 0.005(3) 0.042(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O1 1.452(11) . ?
C1 C2 1.532(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N4 1.453(9) . ?
C2 C3 1.479(10) . ?
C2 H2 1.0000 . ?
C3 C8 1.373(10) . ?
C3 C4 1.396(10) . ?
C4 C5 1.372(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.331(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 O2 1.470(13) . ?
C9 C10 1.529(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.475(12) . ?
C10 N5 1.483(12) . ?
C10 H10 1.0000 . ?
C11 C16 1.383(10) . ?
C11 C12 1.395(11) . ?
C12 C13 1.348(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.318(13) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O3 1.25(2) . ?
C17 C18 1.51(2) . ?
C18 C19 1.464(14) . ?
C18 N6 1.55(2) . ?
C19 C24 1.387(13) . ?
C19 C20 1.421(14) . ?
C20 C21 1.348(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.349(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.307(15) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N1 P2 1.557(9) . ?
N1 P1 1.590(9) . ?
N2 P3 1.567(10) . ?
N2 P2 1.641(10) . ?
N3 P3 1.595(7) . ?
N3 P1 1.610(8) . ?
N4 P1 1.635(7) . ?
N4 H4A 0.8800 . ?
N5 P2 1.636(10) . ?
N5 H5A 0.8800 . ?
N6 P3 1.627(10) . ?
N6 H6A 0.8800 . ?
P1 O1 1.583(6) . ?
P2 O2 1.576(7) . ?
P3 O3 1.624(9) . ?
C25 O4 1.473(15) . ?
C25 C26 1.592(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N10 1.461(13) . ?
C26 C27 1.482(11) . ?
C26 H26 1.0000 . ?
C27 C32 1.390(11) . ?
C27 C28 1.409(11) . ?
C28 C29 1.385(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.364(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.350(13) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O6 1.499(15) . ?
C33 C34 1.502(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N11 1.484(12) . ?
C34 C35 1.491(14) . ?
C34 H34 1.0000 . ?
C35 C40 1.375(12) . ?
C35 C36 1.376(12) . ?
C36 C37 1.393(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.365(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.324(14) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 O5A 1.37(5) . ?
C41 O5B 1.41(3) . ?
C41 C42A 1.57(2) . ?
C41 C42B 1.589(18) . ?
C42A C43A 1.457(15) . ?
C42A N12 1.54(2) . ?
C43A C48A 1.384(12) . ?
C43A C44A 1.394(14) . ?
C43A H44B 1.5759 . ?
C44A C45A 1.361(15) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.349(16) . ?
C45A H45A 0.9500 . ?
C45A H44B 1.5153 . ?
C46A C47A 1.363(16) . ?
C46A H46A 0.9500 . ?
C46A H44B 1.4489 . ?
C47A C48A 1.343(14) . ?
C47A H47A 0.9500 . ?
C47A H44B 1.4945 . ?
C48A H48A 0.9500 . ?
C48A H44B 1.4196 . ?
C42B C43B 1.4833 . ?
C42B N12 1.492(12) . ?
C43B C48B 1.34(3) . ?
C43B C44B 1.3916 . ?
C44B C45B 1.43(3) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.32(3) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.30(3) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.56(4) . ?
C47B H47B 0.9500 . ?
C48B H48B 0.9500 . ?
N7 P4 1.582(9) . ?
N7 P5 1.601(11) . ?
N8 P6 1.593(8) . ?
N8 P5 1.646(11) . ?
N9 P4 1.588(8) . ?
N9 P6 1.590(7) . ?
N10 P4 1.661(8) . ?
N10 H10A 0.8800 . ?
N11 P6 1.628(9) . ?
N11 H11 0.8800 . ?
N12 P5 1.619(8) . ?
N12 H12A 0.8800 . ?
P4 O4 1.569(8) . ?
P5 O5A 1.54(5) . ?
P5 O5B 1.648(18) . ?
P6 O6 1.581(7) . ?
S1 C50 1.12(4) . ?
S1 C49 1.44(3) . ?
C49 C50 1.39(5) . ?
C50 C51 1.13(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
O1 C1 C2 105.7(7) . . ?
O1 C1 H1A 110.6 . . ?
C2 C1 H1A 110.6 . . ?
O1 C1 H1B 110.6 . . ?
C2 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
N4 C2 C3 112.0(6) . . ?
N4 C2 C1 102.9(7) . . ?
C3 C2 C1 114.4(8) . . ?
N4 C2 H2 109.1 . . ?
C3 C2 H2 109.1 . . ?
C1 C2 H2 109.1 . . ?
C8 C3 C4 115.2(8) . . ?
C8 C3 C2 122.7(7) . . ?
C4 C3 C2 122.1(7) . . ?
C5 C4 C3 121.0(9) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 121.0(10) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 118.1(10) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 121.0 . . ?
C8 C7 C6 118.9(10) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C3 125.5(9) . . ?
C7 C8 H8 117.3 . . ?
C3 C8 H8 117.3 . . ?
O2 C9 C10 108.5(8) . . ?
O2 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
O2 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C11 C10 N5 117.5(8) . . ?
C11 C10 C9 113.9(8) . . ?
N5 C10 C9 101.3(8) . . ?
C11 C10 H10 107.8 . . ?
N5 C10 H10 107.8 . . ?
C9 C10 H10 107.8 . . ?
C16 C11 C12 116.7(9) . . ?
C16 C11 C10 124.2(9) . . ?
C12 C11 C10 119.0(8) . . ?
C13 C12 C11 119.7(9) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 122.1(11) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C15 118.4(10) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C16 C15 C14 119.3(10) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C11 123.6(10) . . ?
C15 C16 H16 118.2 . . ?
C11 C16 H16 118.2 . . ?
O3 C17 C18 101.4(13) . . ?
C19 C18 C17 109.6(13) . . ?
C19 C18 N6 106.7(14) . . ?
C17 C18 N6 106.0(13) . . ?
C24 C19 C20 113.5(13) . . ?
C24 C19 C18 123.5(14) . . ?
C20 C19 C18 114.6(13) . . ?
C21 C20 C19 121.5(15) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 118.9(16) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 121.2(14) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 117.4(15) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
C23 C24 C19 125.5(16) . . ?
C23 C24 H24 117.3 . . ?
C19 C24 H24 117.3 . . ?
P2 N1 P1 126.6(6) . . ?
P3 N2 P2 124.6(5) . . ?
P3 N3 P1 123.4(6) . . ?
C2 N4 P1 111.8(6) . . ?
C2 N4 H4A 124.1 . . ?
P1 N4 H4A 124.1 . . ?
C10 N5 P2 110.5(6) . . ?
C10 N5 H5A 124.7 . . ?
P2 N5 H5A 124.7 . . ?
C18 N6 P3 102.0(9) . . ?
C18 N6 H6A 129.0 . . ?
P3 N6 H6A 129.0 . . ?
O1 P1 N1 108.7(4) . . ?
O1 P1 N3 113.6(4) . . ?
N1 P1 N3 113.9(4) . . ?
O1 P1 N4 96.3(3) . . ?
N1 P1 N4 114.1(5) . . ?
N3 P1 N4 109.1(4) . . ?
N1 P2 O2 112.7(4) . . ?
N1 P2 N2 113.3(5) . . ?
O2 P2 N2 106.8(5) . . ?
N1 P2 N5 111.5(5) . . ?
O2 P2 N5 96.3(4) . . ?
N2 P2 N5 115.0(5) . . ?
N2 P3 N3 114.6(5) . . ?
N2 P3 O3 112.2(5) . . ?
N3 P3 O3 109.2(4) . . ?
N2 P3 N6 112.0(5) . . ?
N3 P3 N6 112.8(5) . . ?
O3 P3 N6 94.3(6) . . ?
C1 O1 P1 111.8(5) . . ?
C9 O2 P2 112.0(6) . . ?
C17 O3 P3 120.3(10) . . ?
O4 C25 C26 104.2(9) . . ?
O4 C25 H25A 110.9 . . ?
C26 C25 H25A 110.9 . . ?
O4 C25 H25B 110.9 . . ?
C26 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
N10 C26 C27 114.9(8) . . ?
N10 C26 C25 100.7(8) . . ?
C27 C26 C25 108.5(9) . . ?
N10 C26 H26 110.8 . . ?
C27 C26 H26 110.8 . . ?
C25 C26 H26 110.8 . . ?
C32 C27 C28 117.6(8) . . ?
C32 C27 C26 120.8(9) . . ?
C28 C27 C26 121.6(8) . . ?
C29 C28 C27 120.1(9) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.5(11) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.9(11) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 119.7(10) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C27 122.2(10) . . ?
C31 C32 H32 118.9 . . ?
C27 C32 H32 118.9 . . ?
O6 C33 C34 107.2(8) . . ?
O6 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
O6 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.5 . . ?
N11 C34 C35 117.3(8) . . ?
N11 C34 C33 101.9(8) . . ?
C35 C34 C33 112.8(9) . . ?
N11 C34 H34 108.1 . . ?
C35 C34 H34 108.1 . . ?
C33 C34 H34 108.1 . . ?
C40 C35 C36 120.6(11) . . ?
C40 C35 C34 118.2(11) . . ?
C36 C35 C34 121.2(10) . . ?
C35 C36 C37 119.0(11) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C38 C37 C36 118.4(12) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
C37 C38 C39 121.7(13) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C40 C39 C38 119.0(13) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C35 121.1(13) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
O5A C41 O5B 21(3) . . ?
O5A C41 C42A 104(3) . . ?
O5B C41 C42A 99.8(15) . . ?
O5A C41 C42B 105(2) . . ?
O5B C41 C42B 115.2(12) . . ?
C42A C41 C42B 40.4(9) . . ?
C43A C42A N12 104.2(14) . . ?
C43A C42A C41 103.9(13) . . ?
N12 C42A C41 95.9(13) . . ?
C48A C43A C44A 118.1(11) . . ?
C48A C43A C42A 121.5(13) . . ?
C44A C43A C42A 119.9(13) . . ?
C48A C43A H44B 56.9 . . ?
C44A C43A H44B 67.3 . . ?
C42A C43A H44B 148.0 . . ?
C45A C44A C43A 115.2(14) . . ?
C45A C44A H44A 122.4 . . ?
C43A C44A H44A 122.4 . . ?
C44A C45A C46A 124.9(16) . . ?
C44A C45A H45A 117.6 . . ?
C46A C45A H45A 117.6 . . ?
C44A C45A H44B 69.9 . . ?
C46A C45A H44B 60.4 . . ?
H45A C45A H44B 154.8 . . ?
C45A C46A C47A 120.7(15) . . ?
C45A C46A H46A 119.6 . . ?
C47A C46A H46A 119.6 . . ?
C45A C46A H44B 65.5 . . ?
C47A C46A H44B 64.1 . . ?
H46A C46A H44B 149.4 . . ?
C48A C47A C46A 115.0(14) . . ?
C48A C47A H47A 122.5 . . ?
C46A C47A H47A 122.5 . . ?
C48A C47A H44B 59.8 . . ?
C46A C47A H44B 60.7 . . ?
H47A C47A H44B 157.5 . . ?
C47A C48A C43A 125.6(13) . . ?
C47A C48A H48A 117.2 . . ?
C43A C48A H48A 117.2 . . ?
C47A C48A H44B 65.4 . . ?
C43A C48A H44B 68.4 . . ?
H48A C48A H44B 149.0 . . ?
C43B C42B N12 122.5(6) . . ?
C43B C42B C41 135.5(8) . . ?
N12 C42B C41 96.8(8) . . ?
C48B C43B C44B 122.5(10) . . ?
C48B C43B C42B 119.2(10) . . ?
C44B C43B C42B 118.4 . . ?
C43B C44B C45B 116.9(10) . . ?
C43B C44B H44B 120.6 . . ?
C45B C44B H44B 122.4 . . ?
C46B C45B C44B 122.6(17) . . ?
C46B C45B H45B 118.7 . . ?
C44B C45B H45B 118.7 . . ?
C47B C46B C45B 122(2) . . ?
C47B C46B H46B 119.0 . . ?
C45B C46B H46B 119.0 . . ?
C46B C47B C48B 118(2) . . ?
C46B C47B H47B 121.0 . . ?
C48B C47B H47B 120.9 . . ?
C43B C48B C47B 116.2(15) . . ?
C43B C48B H48B 121.9 . . ?
C47B C48B H48B 121.9 . . ?
P4 N7 P5 123.0(6) . . ?
P6 N8 P5 121.1(7) . . ?
P4 N9 P6 124.0(4) . . ?
C26 N10 P4 111.4(6) . . ?
C26 N10 H10A 124.3 . . ?
P4 N10 H10A 124.3 . . ?
C34 N11 P6 109.3(7) . . ?
C34 N11 H11 125.4 . . ?
P6 N11 H11 125.4 . . ?
C42B N12 C42A 42.1(9) . . ?
C42B N12 P5 119.1(6) . . ?
C42A N12 P5 107.5(8) . . ?
C42B N12 H12A 102.5 . . ?
C42A N12 H12A 126.2 . . ?
P5 N12 H12A 126.3 . . ?
O4 P4 N9 108.3(4) . . ?
O4 P4 N7 112.0(4) . . ?
N9 P4 N7 116.4(5) . . ?
O4 P4 N10 95.4(4) . . ?
N9 P4 N10 113.9(4) . . ?
N7 P4 N10 109.1(4) . . ?
O5A P5 N7 120(2) . . ?
O5A P5 N12 90(2) . . ?
N7 P5 N12 115.8(6) . . ?
O5A P5 N8 104(3) . . ?
N7 P5 N8 115.9(4) . . ?
N12 P5 N8 108.7(6) . . ?
O5A P5 O5B 18(3) . . ?
N7 P5 O5B 102.3(9) . . ?
N12 P5 O5B 93.6(9) . . ?
N8 P5 O5B 118.8(10) . . ?
O6 P6 N9 112.8(4) . . ?
O6 P6 N8 107.5(4) . . ?
N9 P6 N8 116.3(5) . . ?
O6 P6 N11 96.7(4) . . ?
N9 P6 N11 110.5(4) . . ?
N8 P6 N11 111.2(5) . . ?
C25 O4 P4 114.3(6) . . ?
C41 O5A P5 120(4) . . ?
C41 O5B P5 111.1(14) . . ?
C33 O6 P6 110.8(6) . . ?
C50 S1 C49 65(3) . . ?
C50 C49 S1 46(2) . . ?
C51 C50 S1 87(4) . . ?
C51 C50 C49 133(4) . . ?
S1 C50 C49 69(3) . . ?

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
O1 C1 C2 N4 34.3(10) . . . . ?
O1 C1 C2 C3 156.1(7) . . . . ?
N4 C2 C3 C8 49.9(12) . . . . ?
C1 C2 C3 C8 -66.8(11) . . . . ?
N4 C2 C3 C4 -128.8(9) . . . . ?
C1 C2 C3 C4 114.5(10) . . . . ?
C8 C3 C4 C5 0.3(14) . . . . ?
C2 C3 C4 C5 179.1(10) . . . . ?
C3 C4 C5 C6 4.4(17) . . . . ?
C4 C5 C6 C7 -7.3(18) . . . . ?
C5 C6 C7 C8 5.6(19) . . . . ?
C6 C7 C8 C3 -1.0(19) . . . . ?
C4 C3 C8 C7 -2.0(16) . . . . ?
C2 C3 C8 C7 179.2(10) . . . . ?
O2 C9 C10 C11 155.9(9) . . . . ?
O2 C9 C10 N5 28.7(11) . . . . ?
N5 C10 C11 C16 27.9(14) . . . . ?
C9 C10 C11 C16 -90.3(12) . . . . ?
N5 C10 C11 C12 -154.2(9) . . . . ?
C9 C10 C11 C12 87.5(12) . . . . ?
C16 C11 C12 C13 3.8(17) . . . . ?
C10 C11 C12 C13 -174.2(11) . . . . ?
C11 C12 C13 C14 -4(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C13 C14 C15 C16 3(2) . . . . ?
C14 C15 C16 C11 -3(2) . . . . ?
C12 C11 C16 C15 -0.6(17) . . . . ?
C10 C11 C16 C15 177.3(11) . . . . ?
O3 C17 C18 C19 154.9(16) . . . . ?
O3 C17 C18 N6 40.1(18) . . . . ?
C17 C18 C19 C24 32(3) . . . . ?
N6 C18 C19 C24 146(2) . . . . ?
C17 C18 C19 C20 177.7(16) . . . . ?
N6 C18 C19 C20 -68.0(18) . . . . ?
C24 C19 C20 C21 -6.8(18) . . . . ?
C18 C19 C20 C21 -156.2(19) . . . . ?
C19 C20 C21 C22 -5.5(18) . . . . ?
C20 C21 C22 C23 15(3) . . . . ?
C21 C22 C23 C24 -11(4) . . . . ?
C22 C23 C24 C19 -3(4) . . . . ?
C20 C19 C24 C23 11(4) . . . . ?
C18 C19 C24 C23 157(3) . . . . ?
C3 C2 N4 P1 -151.9(6) . . . . ?
C1 C2 N4 P1 -28.5(9) . . . . ?
C11 C10 N5 P2 -159.7(7) . . . . ?
C9 C10 N5 P2 -34.8(9) . . . . ?
C19 C18 N6 P3 -153.1(12) . . . . ?
C17 C18 N6 P3 -36.3(13) . . . . ?
P2 N1 P1 O1 115.2(6) . . . . ?
P2 N1 P1 N3 -12.5(8) . . . . ?
P2 N1 P1 N4 -138.6(6) . . . . ?
P3 N3 P1 O1 -107.7(6) . . . . ?
P3 N3 P1 N1 17.4(8) . . . . ?
P3 N3 P1 N4 146.1(6) . . . . ?
C2 N4 P1 O1 11.9(7) . . . . ?
C2 N4 P1 N1 -101.8(7) . . . . ?
C2 N4 P1 N3 129.6(6) . . . . ?
P1 N1 P2 O2 -111.5(7) . . . . ?
P1 N1 P2 N2 9.8(8) . . . . ?
P1 N1 P2 N5 141.5(6) . . . . ?
P3 N2 P2 N1 -12.2(8) . . . . ?
P3 N2 P2 O2 112.4(6) . . . . ?
P3 N2 P2 N5 -142.1(6) . . . . ?
C10 N5 P2 N1 144.1(6) . . . . ?
C10 N5 P2 O2 26.7(7) . . . . ?
C10 N5 P2 N2 -85.1(7) . . . . ?
P2 N2 P3 N3 17.0(8) . . . . ?
P2 N2 P3 O3 -108.3(6) . . . . ?
P2 N2 P3 N6 147.1(6) . . . . ?
P1 N3 P3 N2 -19.8(8) . . . . ?
P1 N3 P3 O3 107.0(7) . . . . ?
P1 N3 P3 N6 -149.5(6) . . . . ?
C18 N6 P3 N2 134.6(8) . . . . ?
C18 N6 P3 N3 -94.3(9) . . . . ?
C18 N6 P3 O3 18.5(9) . . . . ?
C2 C1 O1 P1 -28.5(10) . . . . ?
N1 P1 O1 C1 128.9(8) . . . . ?
N3 P1 O1 C1 -103.3(8) . . . . ?
N4 P1 O1 C1 10.8(8) . . . . ?
C10 C9 O2 P2 -12.7(11) . . . . ?
N1 P2 O2 C9 -124.1(8) . . . . ?
N2 P2 O2 C9 110.9(8) . . . . ?
N5 P2 O2 C9 -7.6(8) . . . . ?
C18 C17 O3 P3 -29(2) . . . . ?
N2 P3 O3 C17 -109.3(15) . . . . ?
N3 P3 O3 C17 122.5(15) . . . . ?
N6 P3 O3 C17 6.6(15) . . . . ?
O4 C25 C26 N10 35.5(11) . . . . ?
O4 C25 C26 C27 156.5(9) . . . . ?
N10 C26 C27 C32 -174.1(9) . . . . ?
C25 C26 C27 C32 74.2(12) . . . . ?
N10 C26 C27 C28 6.2(13) . . . . ?
C25 C26 C27 C28 -105.5(11) . . . . ?
C32 C27 C28 C29 -2.6(14) . . . . ?
C26 C27 C28 C29 177.2(10) . . . . ?
C27 C28 C29 C30 1.5(18) . . . . ?
C28 C29 C30 C31 -1(2) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C31 C32 C27 -2.4(17) . . . . ?
C28 C27 C32 C31 3.1(14) . . . . ?
C26 C27 C32 C31 -176.6(10) . . . . ?
O6 C33 C34 N11 33.1(9) . . . . ?
O6 C33 C34 C35 159.7(7) . . . . ?
N11 C34 C35 C40 -112.5(11) . . . . ?
C33 C34 C35 C40 129.5(10) . . . . ?
N11 C34 C35 C36 66.5(14) . . . . ?
C33 C34 C35 C36 -51.4(13) . . . . ?
C40 C35 C36 C37 -5.1(18) . . . . ?
C34 C35 C36 C37 175.8(11) . . . . ?
C35 C36 C37 C38 3(2) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
C38 C39 C40 C35 -1(2) . . . . ?
C36 C35 C40 C39 4.1(19) . . . . ?
C34 C35 C40 C39 -176.9(12) . . . . ?
O5A C41 C42A C43A 140(3) . . . . ?
O5B C41 C42A C43A 161.0(17) . . . . ?
C42B C41 C42A C43A 43.3(10) . . . . ?
O5A C41 C42A N12 34(3) . . . . ?
O5B C41 C42A N12 54.8(17) . . . . ?
C42B C41 C42A N12 -62.9(12) . . . . ?
N12 C42A C43A C48A -114.0(16) . . . . ?
C41 C42A C43A C48A 146.1(15) . . . . ?
N12 C42A C43A C44A 74.6(17) . . . . ?
C41 C42A C43A C44A -25(2) . . . . ?
C48A C43A C44A C45A 0.1(15) . . . . ?
C42A C43A C44A C45A 171.8(17) . . . . ?
C43A C44A C45A C46A -1(2) . . . . ?
C44A C45A C46A C47A 5(3) . . . . ?
C45A C46A C47A C48A -8(3) . . . . ?
C46A C47A C48A C43A 8(3) . . . . ?
C44A C43A C48A C47A -4(2) . . . . ?
C42A C43A C48A C47A -175.5(18) . . . . ?
O5A C41 C42B C43B 125(3) . . . . ?
O5B C41 C42B C43B 145.1(15) . . . . ?
C42A C41 C42B C43B -140.2(14) . . . . ?
O5A C41 C42B N12 -28(4) . . . . ?
O5B C41 C42B N12 -8(2) . . . . ?
C42A C41 C42B N12 66.7(13) . . . . ?
N12 C42B C43B C48B 44.7(12) . . . . ?
C41 C42B C43B C48B -103.1(17) . . . . ?
N12 C42B C43B C44B -135.2(7) . . . . ?
C41 C42B C43B C44B 76.9(12) . . . . ?
C48B C43B C44B C45B 0.4(14) . . . . ?
C42B C43B C44B C45B -179.7(9) . . . . ?
C43B C44B C45B C46B -1.2(14) . . . . ?
C44B C45B C46B C47B -8(2) . . . . ?
C45B C46B C47B C48B 15(3) . . . . ?
C44B C43B C48B C47B 7(2) . . . . ?
C42B C43B C48B C47B -172.8(13) . . . . ?
C46B C47B C48B C43B -15(3) . . . . ?
C27 C26 N10 P4 -153.0(7) . . . . ?
C25 C26 N10 P4 -36.7(10) . . . . ?
C35 C34 N11 P6 -162.2(8) . . . . ?
C33 C34 N11 P6 -38.6(9) . . . . ?
C43B C42B N12 C42A 137.4(12) . . . . ?
C41 C42B N12 C42A -64.7(13) . . . . ?
C43B C42B N12 P5 -138.5(6) . . . . ?
C41 C42B N12 P5 19.5(15) . . . . ?
C43A C42A N12 C42B -39.6(9) . . . . ?
C41 C42A N12 C42B 66.3(13) . . . . ?
C43A C42A N12 P5 -153.9(11) . . . . ?
C41 C42A N12 P5 -48.0(14) . . . . ?
P6 N9 P4 O4 114.5(5) . . . . ?
P6 N9 P4 N7 -12.6(7) . . . . ?
P6 N9 P4 N10 -140.8(5) . . . . ?
P5 N7 P4 O4 -112.8(6) . . . . ?
P5 N7 P4 N9 12.4(7) . . . . ?
P5 N7 P4 N10 142.9(5) . . . . ?
C26 N10 P4 O4 23.0(8) . . . . ?
C26 N10 P4 N9 -89.7(8) . . . . ?
C26 N10 P4 N7 138.4(7) . . . . ?
P4 N7 P5 O5A 111(3) . . . . ?
P4 N7 P5 N12 -143.5(5) . . . . ?
P4 N7 P5 N8 -14.5(7) . . . . ?
P4 N7 P5 O5B 116.3(10) . . . . ?
C42B N12 P5 O5A -4(3) . . . . ?
C42A N12 P5 O5A 40(3) . . . . ?
C42B N12 P5 N7 -127.2(10) . . . . ?
C42A N12 P5 N7 -82.8(11) . . . . ?
C42B N12 P5 N8 100.4(10) . . . . ?
C42A N12 P5 N8 144.8(10) . . . . ?
C42B N12 P5 O5B -21.7(14) . . . . ?
C42A N12 P5 O5B 22.7(14) . . . . ?
P6 N8 P5 O5A -116(2) . . . . ?
P6 N8 P5 N7 16.6(7) . . . . ?
P6 N8 P5 N12 149.0(5) . . . . ?
P6 N8 P5 O5B -105.9(10) . . . . ?
P4 N9 P6 O6 -110.0(5) . . . . ?
P4 N9 P6 N8 14.9(7) . . . . ?
P4 N9 P6 N11 142.9(5) . . . . ?
P5 N8 P6 O6 110.9(6) . . . . ?
P5 N8 P6 N9 -16.7(7) . . . . ?
P5 N8 P6 N11 -144.4(5) . . . . ?
C34 N11 P6 O6 27.7(6) . . . . ?
C34 N11 P6 N9 145.2(6) . . . . ?
C34 N11 P6 N8 -84.0(7) . . . . ?
C26 C25 O4 P4 -23.1(12) . . . . ?
N9 P4 O4 C25 119.2(8) . . . . ?
N7 P4 O4 C25 -111.2(9) . . . . ?
N10 P4 O4 C25 1.9(9) . . . . ?
O5B C41 O5A P5 -90(11) . . . . ?
C42A C41 O5A P5 -10(5) . . . . ?
C42B C41 O5A P5 32(5) . . . . ?
N7 P5 O5A C41 102(4) . . . . ?
N12 P5 O5A C41 -18(5) . . . . ?
N8 P5 O5A C41 -127(5) . . . . ?
O5B P5 O5A C41 84(11) . . . . ?
O5A C41 O5B P5 60(8) . . . . ?
C42A C41 O5B P5 -44(2) . . . . ?
C42B C41 O5B P5 -5(3) . . . . ?
O5A P5 O5B C41 -64(9) . . . . ?
N7 P5 O5B C41 131.5(18) . . . . ?
N12 P5 O5B C41 14(2) . . . . ?
N8 P5 O5B C41 -99.5(19) . . . . ?
C34 C33 O6 P6 -16.2(9) . . . . ?
N9 P6 O6 C33 -121.9(7) . . . . ?
N8 P6 O6 C33 108.5(7) . . . . ?
N11 P6 O6 C33 -6.3(6) . . . . ?
C49 S1 C50 C51 139(4) . . . . ?
S1 C49 C50 C51 -65(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.121
#===END
data_amj5s
_database_code_depnum_ccdc_archive 'CCDC 772157'
#TrackingRef 'asymmetricspirocylicphosphazene21.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'Monospiro phosphazene 3a'
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H9 Cl4 N4 O P3'
_chemical_formula_sum            'C8 H9 Cl4 N4 O P3'
_chemical_formula_weight         411.90
_chemical_absolute_configuration ad

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   13.5641(14)
_cell_length_b                   13.5641(14)
_cell_length_c                   16.992(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3126.3(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    98(2)
_cell_measurement_reflns_used    6107
_cell_measurement_theta_min      2.438
_cell_measurement_theta_max      27.804

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7482
_exptl_absorpt_correction_T_max  0.8921
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      98(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            18206
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         28.29
_reflns_number_total             7502
_reflns_number_gt                7045
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_number_reflns         7502
_refine_ls_number_parameters     361
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P4 P 0.57454(5) 0.58231(5) -0.04558(5) 0.01507(15) Uani 1 1 d . . .
P5 P 0.39170(5) 0.64209(5) -0.10044(5) 0.01692(16) Uani 1 1 d . . .
P3 P 0.10352(6) 0.30000(5) -0.07103(5) 0.01825(16) Uani 1 1 d . . .
P6 P 0.52075(5) 0.78166(5) -0.05382(5) 0.01662(15) Uani 1 1 d . . .
P1 P 0.10663(5) 0.09391(5) -0.06779(5) 0.01556(15) Uani 1 1 d . . .
Cl5 Cl 0.29109(6) 0.62030(6) -0.01474(5) 0.02790(18) Uani 1 1 d . . .
P2 P -0.01337(6) 0.19856(5) -0.17289(5) 0.01702(16) Uani 1 1 d . . .
Cl6 Cl 0.31361(6) 0.61516(6) -0.19635(5) 0.02863(18) Uani 1 1 d . . .
Cl4 Cl 0.21769(6) 0.38609(6) -0.09700(6) 0.0320(2) Uani 1 1 d . . .
Cl7 Cl 0.59522(5) 0.87722(5) -0.12148(5) 0.02264(16) Uani 1 1 d . . .
Cl2 Cl -0.00056(6) 0.18771(6) -0.28936(5) 0.02718(18) Uani 1 1 d . . .
Cl1 Cl -0.15969(6) 0.21006(6) -0.16094(5) 0.03089(19) Uani 1 1 d . . .
Cl8 Cl 0.48644(6) 0.86850(5) 0.03677(5) 0.02516(17) Uani 1 1 d . . .
Cl3 Cl 0.03778(7) 0.37799(6) 0.01374(5) 0.0362(2) Uani 1 1 d . . .
O1 O 0.20088(14) 0.03734(15) -0.09909(13) 0.0197(4) Uani 1 1 d . . .
N8 N 0.58858(18) 0.50943(18) 0.02833(15) 0.0193(5) Uani 1 1 d . . .
H8N H 0.5447 0.5053 0.0664 0.023 Uiso 1 1 calc R . .
N1 N 0.02278(17) 0.09931(18) -0.13483(15) 0.0186(5) Uani 1 1 d . . .
N3 N 0.14038(19) 0.19958(18) -0.03616(16) 0.0224(6) Uani 1 1 d . . .
C2 C 0.1493(2) -0.0666(2) 0.00770(19) 0.0180(6) Uani 1 1 d . . .
H2 H 0.1113 -0.1294 0.0122 0.022 Uiso 1 1 calc R . .
C3 C 0.2189(2) -0.0587(2) 0.07715(18) 0.0175(6) Uani 1 1 d . . .
C10 C 0.6785(2) 0.4508(2) 0.02819(18) 0.0164(6) Uani 1 1 d . . .
H10 H 0.6608 0.3796 0.0342 0.020 Uiso 1 1 calc R . .
N7 N 0.47405(18) 0.56153(17) -0.09325(15) 0.0188(5) Uani 1 1 d . . .
C8 C 0.2391(2) -0.1412(2) 0.12169(19) 0.0205(6) Uani 1 1 d . . .
H8 H 0.2080 -0.2020 0.1091 0.025 Uiso 1 1 calc R . .
O2 O 0.66610(15) 0.54403(15) -0.09447(13) 0.0218(5) Uani 1 1 d . . .
N6 N 0.58968(18) 0.69660(18) -0.02492(16) 0.0203(5) Uani 1 1 d . . .
C11 C 0.7503(2) 0.4794(2) 0.09269(18) 0.0162(6) Uani 1 1 d . . .
C9 C 0.7216(2) 0.4679(2) -0.05568(18) 0.0206(6) Uani 1 1 d . . .
H9A H 0.7917 0.4876 -0.0517 0.025 Uiso 1 1 calc R . .
H9B H 0.7180 0.4060 -0.0865 0.025 Uiso 1 1 calc R . .
C15 C 0.8828(2) 0.4367(2) 0.1805(2) 0.0262(7) Uani 1 1 d . . .
H15 H 0.9277 0.3891 0.2004 0.031 Uiso 1 1 calc R . .
N4 N 0.07968(17) 0.01556(18) 0.00091(16) 0.0191(5) Uani 1 1 d . . .
H4N H 0.0277 0.0218 0.0315 0.023 Uiso 1 1 calc R . .
C12 C 0.7537(2) 0.5749(2) 0.12158(18) 0.0207(6) Uani 1 1 d . . .
H12 H 0.7103 0.6234 0.1008 0.025 Uiso 1 1 calc R . .
N5 N 0.42225(18) 0.75448(18) -0.09885(18) 0.0222(6) Uani 1 1 d . . .
C13 C 0.8197(2) 0.6007(2) 0.1804(2) 0.0248(7) Uani 1 1 d . . .
H13 H 0.8203 0.6660 0.2005 0.030 Uiso 1 1 calc R . .
C14 C 0.8843(2) 0.5313(2) 0.2096(2) 0.0232(7) Uani 1 1 d . . .
H14 H 0.9298 0.5489 0.2498 0.028 Uiso 1 1 calc R . .
N2 N 0.0341(2) 0.29908(18) -0.14543(16) 0.0229(6) Uani 1 1 d . . .
C5 C 0.3324(3) 0.0336(2) 0.1579(2) 0.0306(8) Uani 1 1 d . . .
H5 H 0.3651 0.0937 0.1700 0.037 Uiso 1 1 calc R . .
C6 C 0.3507(2) -0.0499(3) 0.2029(2) 0.0294(8) Uani 1 1 d . . .
H6 H 0.3953 -0.0468 0.2459 0.035 Uiso 1 1 calc R . .
C4 C 0.2666(2) 0.0299(2) 0.0952(2) 0.0246(7) Uani 1 1 d . . .
H4 H 0.2540 0.0874 0.0648 0.030 Uiso 1 1 calc R . .
C16 C 0.8160(2) 0.4105(2) 0.12227(19) 0.0207(6) Uani 1 1 d . . .
H16 H 0.8153 0.3450 0.1026 0.025 Uiso 1 1 calc R . .
C1 C 0.2018(2) -0.0647(2) -0.07251(18) 0.0203(6) Uani 1 1 d . . .
H1A H 0.2704 -0.0886 -0.0672 0.024 Uiso 1 1 calc R . .
H1B H 0.1668 -0.1074 -0.1106 0.024 Uiso 1 1 calc R . .
C7 C 0.3045(2) -0.1369(2) 0.18500(19) 0.0247(7) Uani 1 1 d . . .
H7 H 0.3168 -0.1941 0.2157 0.030 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P4 0.0155(3) 0.0157(3) 0.0140(4) -0.0005(3) 0.0001(3) 0.0011(3)
P5 0.0153(3) 0.0187(4) 0.0167(4) 0.0009(3) -0.0027(3) -0.0013(3)
P3 0.0214(4) 0.0148(3) 0.0185(4) 0.0000(3) -0.0024(3) -0.0015(3)
P6 0.0161(3) 0.0146(3) 0.0192(4) -0.0005(3) -0.0004(3) -0.0002(3)
P1 0.0153(3) 0.0151(3) 0.0162(4) 0.0014(3) 0.0000(3) 0.0010(3)
Cl5 0.0209(4) 0.0390(4) 0.0238(4) 0.0001(3) 0.0043(3) -0.0032(3)
P2 0.0165(3) 0.0175(3) 0.0171(4) 0.0010(3) -0.0024(3) 0.0009(3)
Cl6 0.0288(4) 0.0360(4) 0.0211(4) 0.0039(3) -0.0119(3) -0.0057(3)
Cl4 0.0301(4) 0.0280(4) 0.0379(5) 0.0077(4) -0.0063(4) -0.0111(3)
Cl7 0.0234(4) 0.0201(3) 0.0244(4) -0.0001(3) 0.0065(3) -0.0029(3)
Cl2 0.0342(4) 0.0306(4) 0.0167(4) 0.0018(3) -0.0017(3) 0.0013(3)
Cl1 0.0170(3) 0.0379(4) 0.0378(5) 0.0056(4) 0.0002(3) 0.0048(3)
Cl8 0.0365(4) 0.0201(4) 0.0189(4) 0.0000(3) 0.0069(3) 0.0045(3)
Cl3 0.0541(6) 0.0279(4) 0.0265(5) -0.0045(4) 0.0057(4) 0.0111(4)
O1 0.0185(10) 0.0207(10) 0.0199(11) 0.0045(9) 0.0032(9) 0.0033(8)
N8 0.0177(12) 0.0245(13) 0.0157(14) 0.0027(11) 0.0019(10) 0.0049(10)
N1 0.0191(12) 0.0172(12) 0.0196(14) 0.0002(10) -0.0034(10) 0.0001(9)
N3 0.0282(14) 0.0190(12) 0.0201(14) 0.0009(11) -0.0077(11) -0.0017(10)
C2 0.0173(14) 0.0124(13) 0.0243(16) 0.0011(12) -0.0026(12) 0.0018(10)
C3 0.0172(14) 0.0173(14) 0.0180(16) 0.0015(12) 0.0027(12) 0.0034(10)
C10 0.0152(13) 0.0143(13) 0.0198(16) 0.0006(11) 0.0011(12) 0.0012(10)
N7 0.0210(12) 0.0168(12) 0.0186(14) -0.0017(10) -0.0035(11) 0.0009(9)
C8 0.0197(14) 0.0168(14) 0.0251(17) 0.0029(13) 0.0058(12) 0.0030(11)
O2 0.0228(11) 0.0243(11) 0.0183(11) 0.0067(9) 0.0045(9) 0.0105(9)
N6 0.0175(12) 0.0181(12) 0.0253(15) -0.0019(11) -0.0071(11) -0.0001(10)
C11 0.0146(13) 0.0204(14) 0.0136(15) 0.0044(12) 0.0036(11) 0.0003(11)
C9 0.0234(15) 0.0219(15) 0.0165(16) -0.0008(12) 0.0009(12) 0.0080(12)
C15 0.0204(15) 0.0308(17) 0.0276(18) 0.0020(15) -0.0013(14) 0.0080(13)
N4 0.0151(12) 0.0197(12) 0.0226(15) 0.0052(11) 0.0043(10) 0.0046(9)
C12 0.0268(16) 0.0180(14) 0.0171(16) 0.0000(12) -0.0054(13) 0.0034(12)
N5 0.0154(12) 0.0203(13) 0.0309(16) 0.0040(12) -0.0059(11) 0.0027(9)
C13 0.0263(16) 0.0238(15) 0.0243(18) -0.0030(13) -0.0014(14) -0.0025(12)
C14 0.0201(15) 0.0332(17) 0.0165(16) -0.0035(14) -0.0041(12) -0.0021(12)
N2 0.0298(14) 0.0163(12) 0.0225(15) 0.0034(11) -0.0077(12) 0.0012(10)
C5 0.0354(18) 0.0219(16) 0.034(2) -0.0106(15) -0.0045(16) 0.0029(13)
C6 0.0288(17) 0.0394(19) 0.0200(17) -0.0057(15) -0.0038(14) 0.0085(14)
C4 0.0298(17) 0.0177(15) 0.0263(19) 0.0033(13) -0.0054(14) 0.0028(12)
C16 0.0216(15) 0.0199(14) 0.0207(16) -0.0029(12) 0.0013(13) 0.0042(11)
C1 0.0222(14) 0.0184(14) 0.0202(16) -0.0019(12) -0.0005(13) 0.0060(11)
C7 0.0250(16) 0.0290(16) 0.0200(17) 0.0089(14) 0.0060(14) 0.0083(13)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
P4 O2 1.582(2) . ?
P4 N6 1.603(2) . ?
P4 N8 1.610(3) . ?
P4 N7 1.610(2) . ?
P5 N7 1.567(2) . ?
P5 N5 1.580(3) . ?
P5 Cl6 1.9778(11) . ?
P5 Cl5 2.0174(11) . ?
P3 N3 1.567(3) . ?
P3 N2 1.576(3) . ?
P3 Cl4 1.9891(11) . ?
P3 Cl3 1.9973(12) . ?
P6 N6 1.564(3) . ?
P6 N5 1.583(3) . ?
P6 Cl8 1.9934(11) . ?
P6 Cl7 2.0056(11) . ?
P1 O1 1.583(2) . ?
P1 N3 1.598(3) . ?
P1 N1 1.611(3) . ?
P1 N4 1.620(3) . ?
P2 N1 1.572(3) . ?
P2 N2 1.578(3) . ?
P2 Cl2 1.9920(12) . ?
P2 Cl1 2.0011(11) . ?
O1 C1 1.456(3) . ?
N8 C10 1.456(3) . ?
N8 H8N 0.8800 . ?
C2 N4 1.465(4) . ?
C2 C3 1.515(4) . ?
C2 C1 1.538(4) . ?
C2 H2 1.0000 . ?
C3 C8 1.379(4) . ?
C3 C4 1.399(4) . ?
C10 C11 1.517(4) . ?
C10 C9 1.558(4) . ?
C10 H10 1.0000 . ?
C8 C7 1.395(5) . ?
C8 H8 0.9500 . ?
O2 C9 1.439(3) . ?
C11 C16 1.385(4) . ?
C11 C12 1.387(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C15 C14 1.375(5) . ?
C15 C16 1.388(5) . ?
C15 H15 0.9500 . ?
N4 H4N 0.8800 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C5 C6 1.389(5) . ?
C5 C4 1.391(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(5) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C16 H16 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C7 H7 0.9500 . ?

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
O2 P4 N6 109.39(13) . . ?
O2 P4 N8 96.62(12) . . ?
N6 P4 N8 114.08(14) . . ?
O2 P4 N7 110.06(13) . . ?
N6 P4 N7 112.83(13) . . ?
N8 P4 N7 112.65(13) . . ?
N7 P5 N5 118.98(13) . . ?
N7 P5 Cl6 108.49(10) . . ?
N5 P5 Cl6 109.43(11) . . ?
N7 P5 Cl5 108.89(11) . . ?
N5 P5 Cl5 107.84(11) . . ?
Cl6 P5 Cl5 101.85(5) . . ?
N3 P3 N2 119.13(14) . . ?
N3 P3 Cl4 110.23(11) . . ?
N2 P3 Cl4 106.96(11) . . ?
N3 P3 Cl3 109.28(12) . . ?
N2 P3 Cl3 108.41(11) . . ?
Cl4 P3 Cl3 101.34(5) . . ?
N6 P6 N5 118.98(13) . . ?
N6 P6 Cl8 109.45(11) . . ?
N5 P6 Cl8 108.29(11) . . ?
N6 P6 Cl7 110.83(11) . . ?
N5 P6 Cl7 107.37(11) . . ?
Cl8 P6 Cl7 100.27(5) . . ?
O1 P1 N3 108.45(13) . . ?
O1 P1 N1 110.76(13) . . ?
N3 P1 N1 113.53(13) . . ?
O1 P1 N4 96.09(12) . . ?
N3 P1 N4 114.25(14) . . ?
N1 P1 N4 112.33(13) . . ?
N1 P2 N2 119.40(14) . . ?
N1 P2 Cl2 108.56(10) . . ?
N2 P2 Cl2 108.78(11) . . ?
N1 P2 Cl1 109.53(10) . . ?
N2 P2 Cl1 107.89(11) . . ?
Cl2 P2 Cl1 101.14(5) . . ?
C1 O1 P1 111.33(17) . . ?
C10 N8 P4 115.7(2) . . ?
C10 N8 H8N 122.2 . . ?
P4 N8 H8N 122.2 . . ?
P2 N1 P1 123.36(16) . . ?
P3 N3 P1 124.14(17) . . ?
N4 C2 C3 114.2(2) . . ?
N4 C2 C1 102.5(2) . . ?
C3 C2 C1 113.6(2) . . ?
N4 C2 H2 108.8 . . ?
C3 C2 H2 108.8 . . ?
C1 C2 H2 108.8 . . ?
C8 C3 C4 119.0(3) . . ?
C8 C3 C2 119.6(3) . . ?
C4 C3 C2 121.3(3) . . ?
N8 C10 C11 113.4(2) . . ?
N8 C10 C9 103.6(2) . . ?
C11 C10 C9 112.4(2) . . ?
N8 C10 H10 109.1 . . ?
C11 C10 H10 109.1 . . ?
C9 C10 H10 109.1 . . ?
P5 N7 P4 121.36(15) . . ?
C3 C8 C7 121.0(3) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C9 O2 P4 113.97(19) . . ?
P6 N6 P4 124.62(16) . . ?
C16 C11 C12 118.7(3) . . ?
C16 C11 C10 120.2(3) . . ?
C12 C11 C10 121.1(3) . . ?
O2 C9 C10 109.2(2) . . ?
O2 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
O2 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C2 N4 P1 114.2(2) . . ?
C2 N4 H4N 122.9 . . ?
P1 N4 H4N 122.9 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
P5 N5 P6 117.01(16) . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
P3 N2 P2 119.18(16) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C11 C16 C15 120.4(3) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O1 C1 C2 106.6(2) . . ?
O1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
O1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?

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
N3 P1 O1 C1 135.6(2) . . . . ?
N1 P1 O1 C1 -99.2(2) . . . . ?
N4 P1 O1 C1 17.4(2) . . . . ?
O2 P4 N8 C10 7.4(2) . . . . ?
N6 P4 N8 C10 -107.3(2) . . . . ?
N7 P4 N8 C10 122.4(2) . . . . ?
N2 P2 N1 P1 0.4(3) . . . . ?
Cl2 P2 N1 P1 125.73(16) . . . . ?
Cl1 P2 N1 P1 -124.68(16) . . . . ?
O1 P1 N1 P2 -115.31(18) . . . . ?
N3 P1 N1 P2 7.0(2) . . . . ?
N4 P1 N1 P2 138.52(18) . . . . ?
N2 P3 N3 P1 -4.1(3) . . . . ?
Cl4 P3 N3 P1 -128.28(18) . . . . ?
Cl3 P3 N3 P1 121.18(19) . . . . ?
O1 P1 N3 P3 118.5(2) . . . . ?
N1 P1 N3 P3 -5.1(3) . . . . ?
N4 P1 N3 P3 -135.7(2) . . . . ?
N4 C2 C3 C8 137.6(3) . . . . ?
C1 C2 C3 C8 -105.3(3) . . . . ?
N4 C2 C3 C4 -45.1(4) . . . . ?
C1 C2 C3 C4 72.0(4) . . . . ?
P4 N8 C10 C11 112.1(2) . . . . ?
P4 N8 C10 C9 -10.1(3) . . . . ?
N5 P5 N7 P4 29.3(3) . . . . ?
Cl6 P5 N7 P4 155.18(15) . . . . ?
Cl5 P5 N7 P4 -94.74(18) . . . . ?
O2 P4 N7 P5 -135.18(17) . . . . ?
N6 P4 N7 P5 -12.7(2) . . . . ?
N8 P4 N7 P5 118.25(19) . . . . ?
C4 C3 C8 C7 1.3(5) . . . . ?
C2 C3 C8 C7 178.6(3) . . . . ?
N6 P4 O2 C9 117.1(2) . . . . ?
N8 P4 O2 C9 -1.4(2) . . . . ?
N7 P4 O2 C9 -118.4(2) . . . . ?
N5 P6 N6 P4 7.1(3) . . . . ?
Cl8 P6 N6 P4 132.24(18) . . . . ?
Cl7 P6 N6 P4 -118.08(18) . . . . ?
O2 P4 N6 P6 117.5(2) . . . . ?
N8 P4 N6 P6 -135.6(2) . . . . ?
N7 P4 N6 P6 -5.4(3) . . . . ?
N8 C10 C11 C16 153.0(3) . . . . ?
C9 C10 C11 C16 -89.9(3) . . . . ?
N8 C10 C11 C12 -28.9(4) . . . . ?
C9 C10 C11 C12 88.2(3) . . . . ?
P4 O2 C9 C10 -4.4(3) . . . . ?
N8 C10 C9 O2 8.6(3) . . . . ?
C11 C10 C9 O2 -114.2(3) . . . . ?
C3 C2 N4 P1 104.4(3) . . . . ?
C1 C2 N4 P1 -19.0(3) . . . . ?
O1 P1 N4 C2 2.1(2) . . . . ?
N3 P1 N4 C2 -111.3(2) . . . . ?
N1 P1 N4 C2 117.5(2) . . . . ?
C16 C11 C12 C13 -1.7(5) . . . . ?
C10 C11 C12 C13 -179.8(3) . . . . ?
N7 P5 N5 P6 -26.6(3) . . . . ?
Cl6 P5 N5 P6 -152.05(15) . . . . ?
Cl5 P5 N5 P6 97.93(18) . . . . ?
N6 P6 N5 P5 9.1(3) . . . . ?
Cl8 P6 N5 P5 -116.67(17) . . . . ?
Cl7 P6 N5 P5 135.87(16) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C16 C15 C14 C13 -0.5(5) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
N3 P3 N2 P2 11.9(3) . . . . ?
Cl4 P3 N2 P2 137.62(16) . . . . ?
Cl3 P3 N2 P2 -113.82(17) . . . . ?
N1 P2 N2 P3 -10.1(3) . . . . ?
Cl2 P2 N2 P3 -135.37(16) . . . . ?
Cl1 P2 N2 P3 115.72(17) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C6 C5 C4 C3 -0.4(5) . . . . ?
C8 C3 C4 C5 -0.6(5) . . . . ?
C2 C3 C4 C5 -177.9(3) . . . . ?
C12 C11 C16 C15 1.0(5) . . . . ?
C10 C11 C16 C15 179.1(3) . . . . ?
C14 C15 C16 C11 0.1(5) . . . . ?
P1 O1 C1 C2 -30.6(3) . . . . ?
N4 C2 C1 O1 29.4(3) . . . . ?
C3 C2 C1 O1 -94.3(3) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C3 C8 C7 C6 -1.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.072

#===END