#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315323.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4315323
loop_
_publ_author_name
'Joanne Ledger'
'Ramamoorthy Boomishankar'
'Alexander Steiner'
_publ_section_title
;
 Aqueous Chemistry of Chlorocyclophosphazenes: Phosphates {PO2},
 Phosphamides {P(O)NHR}, and the first Phosphites {PHO} and Pyrophosphates
 {(PO)2O} of These Heterocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3896
_journal_page_last               3904
_journal_paper_doi               10.1021/ic100076t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C48 H100.5 Cl2.5 N14 O7 P6'
_chemical_formula_weight         1260.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.809(16)
_cell_angle_beta                 104.328(19)
_cell_angle_gamma                100.413(16)
_cell_formula_units_Z            2
_cell_length_a                   10.106(8)
_cell_length_b                   17.588(14)
_cell_length_c                   19.836(16)
_cell_measurement_temperature    100(2)
_cell_volume                     3310(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17185
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         8140
_refine_ls_number_restraints     2473
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0319P)²+28.5432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2064
_reflns_number_gt                6209
_reflns_number_total             8140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100076t_si_002_6.cif
_cod_data_source_block           twin5iso
_cod_original_formula_sum        'C48 H100.50 Cl2.50 N14 O7 P6'
_cod_database_code               4315323
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
P1 P 0.7980(3) 0.10065(14) 0.17484(12) 0.0215(6) Uani 1 1 d U . .
P2 P 0.9615(2) 0.12206(14) 0.32678(12) 0.0201(6) Uani 1 1 d U . .
P3 P 0.6729(2) 0.12149(13) 0.29766(12) 0.0181(5) Uani 1 1 d U . .
P4 P 0.8693(3) 0.27148(14) 0.17704(13) 0.0234(6) Uani 1 1 d U . .
P5 P 1.0588(3) 0.34334(16) 0.09569(15) 0.0375(8) Uani 1 1 d U . .
P6 P 0.7844(4) 0.37431(15) 0.07347(15) 0.0416(8) Uani 1 1 d U . .
O1 O 0.8218(6) 0.1791(3) 0.1411(3) 0.0254(15) Uani 1 1 d U . .
O2 O 0.7699(6) 0.0346(3) 0.1164(3) 0.0284(15) Uani 1 1 d U . .
O3 O 0.8720(6) 0.2785(3) 0.2507(3) 0.0229(15) Uani 1 1 d U . .
N1 N 0.6709(7) 0.1040(4) 0.2129(4) 0.0220(18) Uani 1 1 d DU . .
H1 H 0.594(5) 0.082(5) 0.194(4) 0.026 Uiso 1 1 d D . .
N2 N 0.9371(8) 0.1038(4) 0.2389(4) 0.0220(18) Uani 1 1 d DU . .
H2 H 1.007(6) 0.109(5) 0.228(5) 0.026 Uiso 1 1 d D . .
N3 N 0.8137(7) 0.1061(4) 0.3436(3) 0.0192(17) Uani 1 1 d U . .
N4 N 0.7576(8) 0.3125(5) 0.1290(4) 0.0271(19) Uani 1 1 d DU A .
H4 H 0.678(4) 0.307(5) 0.128(5) 0.033 Uiso 1 1 d D . .
N5 N 1.0176(8) 0.3068(5) 0.1634(4) 0.034(2) Uani 1 1 d DU A .
H5 H 1.090(6) 0.303(6) 0.187(5) 0.041 Uiso 1 1 d D . .
N6 N 0.9169(10) 0.3618(4) 0.0507(4) 0.043(2) Uani 1 1 d U A .
N10 N 1.0544(7) 0.0654(4) 0.3676(4) 0.0198(18) Uani 1 1 d DU . .
H10 H 1.128(5) 0.074(5) 0.361(5) 0.024 Uiso 1 1 d D . .
C11 C 0.9958(9) -0.0138(4) 0.3781(4) 0.024(2) Uani 1 1 d DU . .
H11 H 0.9084 -0.0118 0.3926 0.028 Uiso 1 1 calc R . .
C12 C 0.9579(10) -0.0755(4) 0.3121(4) 0.027(2) Uani 1 1 d DU . .
H12A H 1.0416 -0.0760 0.2948 0.032 Uiso 1 1 calc R . .
H12B H 0.8856 -0.0617 0.2747 0.032 Uiso 1 1 calc R . .
C13 C 0.9030(10) -0.1568(5) 0.3261(5) 0.040(3) Uani 1 1 d DU . .
H13A H 0.8142 -0.1578 0.3391 0.048 Uiso 1 1 calc R . .
H13B H 0.8834 -0.1958 0.2826 0.048 Uiso 1 1 calc R . .
C14 C 1.0086(10) -0.1789(5) 0.3855(4) 0.036(3) Uani 1 1 d DU . .
H14A H 1.0942 -0.1828 0.3708 0.044 Uiso 1 1 calc R . .
H14B H 0.9687 -0.2307 0.3953 0.044 Uiso 1 1 calc R . .
C15 C 1.0461(10) -0.1174(4) 0.4524(4) 0.033(3) Uani 1 1 d DU . .
H15A H 0.9625 -0.1176 0.4699 0.040 Uiso 1 1 calc R . .
H15B H 1.1192 -0.1310 0.4895 0.040 Uiso 1 1 calc R . .
C16 C 1.0992(9) -0.0359(4) 0.4383(4) 0.020(2) Uani 1 1 d DU . .
H16A H 1.1164 0.0029 0.4816 0.024 Uiso 1 1 calc R . .
H16B H 1.1893 -0.0341 0.4265 0.024 Uiso 1 1 calc R . .
N20 N 1.0611(8) 0.2087(4) 0.3504(3) 0.0199(17) Uani 1 1 d DU . .
H20 H 1.057(10) 0.235(4) 0.321(3) 0.024 Uiso 1 1 d D . .
C21 C 1.1090(8) 0.2514(4) 0.4242(4) 0.022(2) Uani 1 1 d DU . .
H21 H 1.0427 0.2283 0.4501 0.027 Uiso 1 1 calc R . .
C22 C 1.2538(8) 0.2423(5) 0.4615(4) 0.026(2) Uani 1 1 d DU . .
H22A H 1.3194 0.2594 0.4338 0.032 Uiso 1 1 calc R . .
H22B H 1.2515 0.1863 0.4645 0.032 Uiso 1 1 calc R . .
C23 C 1.3068(10) 0.2912(5) 0.5364(4) 0.036(3) Uani 1 1 d DU . .
H23A H 1.2497 0.2689 0.5662 0.043 Uiso 1 1 calc R . .
H23B H 1.4050 0.2881 0.5574 0.043 Uiso 1 1 calc R . .
C24 C 1.2990(10) 0.3764(5) 0.5356(5) 0.047(3) Uani 1 1 d DU . .
H24A H 1.3269 0.4051 0.5848 0.056 Uiso 1 1 calc R . .
H24B H 1.3655 0.4007 0.5110 0.056 Uiso 1 1 calc R . .
C25 C 1.1530(10) 0.3838(5) 0.4990(4) 0.035(3) Uani 1 1 d DU . .
H25A H 1.1526 0.4398 0.4970 0.041 Uiso 1 1 calc R . .
H25B H 1.0882 0.3649 0.5266 0.041 Uiso 1 1 calc R . .
C26 C 1.1019(10) 0.3368(4) 0.4245(4) 0.029(2) Uani 1 1 d DU . .
H26A H 1.0041 0.3402 0.4031 0.035 Uiso 1 1 calc R . .
H26B H 1.1601 0.3597 0.3953 0.035 Uiso 1 1 calc R . .
N30 N 0.5459(7) 0.0650(4) 0.3163(4) 0.0212(18) Uani 1 1 d DU . .
H30 H 0.470(5) 0.071(5) 0.301(4) 0.025 Uiso 1 1 d D . .
C31 C 0.5482(8) -0.0129(4) 0.3354(4) 0.021(2) Uani 1 1 d DU . .
H31 H 0.6253 -0.0323 0.3203 0.025 Uiso 1 1 calc R . .
C32 C 0.5767(10) -0.0090(4) 0.4141(4) 0.028(2) Uani 1 1 d DU . .
H32A H 0.5043 0.0133 0.4302 0.033 Uiso 1 1 calc R . .
H32B H 0.6686 0.0266 0.4378 0.033 Uiso 1 1 calc R . .
C33 C 0.5769(10) -0.0895(5) 0.4359(5) 0.039(3) Uani 1 1 d DU . .
H33A H 0.6524 -0.1110 0.4224 0.046 Uiso 1 1 calc R . .
H33B H 0.5949 -0.0843 0.4878 0.046 Uiso 1 1 calc R . .
C34 C 0.4369(10) -0.1447(6) 0.4000(5) 0.050(3) Uani 1 1 d DU . .
H34A H 0.3622 -0.1249 0.4161 0.061 Uiso 1 1 calc R . .
H34B H 0.4382 -0.1972 0.4130 0.061 Uiso 1 1 calc R . .
C35 C 0.4066(13) -0.1508(5) 0.3204(6) 0.064(4) Uani 1 1 d DU . .
H35A H 0.3133 -0.1854 0.2976 0.077 Uiso 1 1 calc R . .
H35B H 0.4769 -0.1752 0.3043 0.077 Uiso 1 1 calc R . .
C36 C 0.4097(10) -0.0705(5) 0.2966(5) 0.050(3) Uani 1 1 d DU . .
H36A H 0.3981 -0.0769 0.2450 0.060 Uiso 1 1 calc R . .
H36B H 0.3310 -0.0491 0.3064 0.060 Uiso 1 1 calc R . .
N40 N 0.6376(8) 0.2079(4) 0.3048(3) 0.0231(18) Uani 1 1 d DU . .
H40 H 0.662(10) 0.234(4) 0.279(4) 0.028 Uiso 1 1 d D . .
C41 C 0.6067(9) 0.2516(4) 0.3645(4) 0.025(2) Uani 1 1 d DU . .
H41 H 0.5084 0.2295 0.3646 0.031 Uiso 1 1 calc R . .
C42 C 0.6192(10) 0.3372(4) 0.3533(4) 0.031(2) Uani 1 1 d DU . .
H42A H 0.7138 0.3579 0.3488 0.037 Uiso 1 1 calc R . .
H42B H 0.5502 0.3393 0.3088 0.037 Uiso 1 1 calc R . .
C43 C 0.5938(11) 0.3882(5) 0.4140(4) 0.041(3) Uani 1 1 d DU . .
H43A H 0.4966 0.3700 0.4163 0.049 Uiso 1 1 calc R . .
H43B H 0.6051 0.4431 0.4057 0.049 Uiso 1 1 calc R . .
C44 C 0.6961(12) 0.3850(5) 0.4845(4) 0.045(3) Uani 1 1 d DU . .
H44A H 0.7931 0.4069 0.4838 0.055 Uiso 1 1 calc R . .
H44B H 0.6754 0.4170 0.5235 0.055 Uiso 1 1 calc R . .
C45 C 0.6822(12) 0.2998(5) 0.4963(5) 0.044(3) Uani 1 1 d DU . .
H45A H 0.7516 0.2976 0.5407 0.052 Uiso 1 1 calc R . .
H45B H 0.5877 0.2798 0.5014 0.052 Uiso 1 1 calc R . .
C46 C 0.7053(10) 0.2479(5) 0.4354(4) 0.033(2) Uani 1 1 d DU . .
H46A H 0.6910 0.1929 0.4437 0.039 Uiso 1 1 calc R . .
H46B H 0.8033 0.2644 0.4337 0.039 Uiso 1 1 calc R . .
N50 N 1.1766(18) 0.4224(8) 0.1188(7) 0.028(4) Uiso 0.50 1 d PDU A 1
H50 H 1.2357 0.4294 0.0930 0.034 Uiso 0.50 1 calc PR A 1
C51 C 1.1962(19) 0.4848(8) 0.1791(7) 0.031(5) Uiso 0.50 1 d PDU A 1
H51 H 1.1061 0.4809 0.1922 0.037 Uiso 0.50 1 calc PR A 1
C52 C 1.311(2) 0.4791(9) 0.2441(8) 0.042(6) Uiso 0.50 1 d PDU A 1
H52A H 1.4000 0.4806 0.2313 0.050 Uiso 0.50 1 calc PR A 1
H52B H 1.2853 0.4284 0.2597 0.050 Uiso 0.50 1 calc PR A 1
C53 C 1.331(2) 0.5469(9) 0.3048(8) 0.041(6) Uiso 0.50 1 d PDU A 1
H53A H 1.2450 0.5429 0.3205 0.049 Uiso 0.50 1 calc PR A 1
H53B H 1.4088 0.5436 0.3454 0.049 Uiso 0.50 1 calc PR A 1
C54 C 1.3643(18) 0.6248(8) 0.2802(8) 0.023(5) Uiso 0.50 1 d PDU A 1
H54A H 1.4562 0.6308 0.2698 0.028 Uiso 0.50 1 calc PR A 1
H54B H 1.3717 0.6679 0.3188 0.028 Uiso 0.50 1 calc PR A 1
C55 C 1.254(2) 0.6319(9) 0.2143(8) 0.039(6) Uiso 0.50 1 d PDU A 1
H55A H 1.1641 0.6328 0.2262 0.047 Uiso 0.50 1 calc PR A 1
H55B H 1.2836 0.6819 0.1985 0.047 Uiso 0.50 1 calc PR A 1
C56 C 1.231(2) 0.5637(8) 0.1547(8) 0.031(5) Uiso 0.50 1 d PDU A 1
H56A H 1.3166 0.5669 0.1385 0.037 Uiso 0.50 1 calc PR A 1
H56B H 1.1533 0.5673 0.1143 0.037 Uiso 0.50 1 calc PR A 1
N50' N 1.2083(17) 0.4047(7) 0.1431(7) 0.020(4) Uiso 0.50 1 d PDU A 2
H50' H 1.2863 0.3989 0.1330 0.024 Uiso 0.50 1 calc PR A 2
C51' C 1.2167(18) 0.4679(7) 0.2008(7) 0.020(4) Uiso 0.50 1 d PDU A 2
H51' H 1.1221 0.4615 0.2094 0.024 Uiso 0.50 1 calc PR A 2
C52' C 1.3195(19) 0.4620(9) 0.2688(7) 0.027(5) Uiso 0.50 1 d PDU A 2
H52C H 1.4128 0.4637 0.2607 0.033 Uiso 0.50 1 calc PR A 2
H52D H 1.2892 0.4109 0.2829 0.033 Uiso 0.50 1 calc PR A 2
C53' C 1.331(2) 0.5282(9) 0.3288(8) 0.039(6) Uiso 0.50 1 d PDU A 2
H53C H 1.2418 0.5225 0.3416 0.047 Uiso 0.50 1 calc PR A 2
H53D H 1.4055 0.5248 0.3709 0.047 Uiso 0.50 1 calc PR A 2
C54' C 1.366(2) 0.6077(9) 0.3068(9) 0.043(6) Uiso 0.50 1 d PDU A 2
H54C H 1.4613 0.6158 0.2998 0.051 Uiso 0.50 1 calc PR A 2
H54D H 1.3673 0.6494 0.3452 0.051 Uiso 0.50 1 calc PR A 2
C55' C 1.262(2) 0.6146(9) 0.2391(8) 0.035(5) Uiso 0.50 1 d PDU A 2
H55C H 1.2920 0.6658 0.2251 0.042 Uiso 0.50 1 calc PR A 2
H55D H 1.1689 0.6127 0.2475 0.042 Uiso 0.50 1 calc PR A 2
C56' C 1.251(2) 0.5484(7) 0.1795(8) 0.032(5) Uiso 0.50 1 d PDU A 2
H56C H 1.3406 0.5546 0.1669 0.039 Uiso 0.50 1 calc PR A 2
H56D H 1.1768 0.5516 0.1373 0.039 Uiso 0.50 1 calc PR A 2
N60 N 1.1155(9) 0.2860(4) 0.0465(4) 0.041(2) Uani 1 1 d DU A .
H60 H 1.180(8) 0.270(6) 0.065(5) 0.049 Uiso 1 1 d D . .
C61 C 1.026(2) 0.2250(8) -0.0126(7) 0.038(9) Uiso 0.50 1 d PDU A 1
H61 H 0.9281 0.2182 -0.0085 0.046 Uiso 0.50 1 calc PR A 1
C62 C 1.070(2) 0.1472(8) -0.0047(8) 0.034(5) Uiso 0.50 1 d PDU A 1
H62A H 1.1698 0.1536 -0.0044 0.040 Uiso 0.50 1 calc PR A 1
H62B H 1.0618 0.1330 0.0411 0.040 Uiso 0.50 1 calc PR A 1
C63 C 0.982(2) 0.0811(8) -0.0639(8) 0.035(6) Uiso 0.50 1 d PDU A 1
H63A H 0.8853 0.0693 -0.0599 0.042 Uiso 0.50 1 calc PR A 1
H63B H 1.0202 0.0333 -0.0590 0.042 Uiso 0.50 1 calc PR A 1
C64 C 0.981(3) 0.1022(10) -0.1367(9) 0.047(9) Uiso 0.50 1 d PDU A 1
H64A H 1.0754 0.1067 -0.1433 0.056 Uiso 0.50 1 calc PR A 1
H64B H 0.9159 0.0597 -0.1736 0.056 Uiso 0.50 1 calc PR A 1
C65 C 0.935(2) 0.1791(8) -0.1451(8) 0.032(5) Uiso 0.50 1 d PDU A 1
H65A H 0.8353 0.1725 -0.1449 0.038 Uiso 0.50 1 calc PR A 1
H65B H 0.9422 0.1931 -0.1911 0.038 Uiso 0.50 1 calc PR A 1
C66 C 1.024(2) 0.2455(8) -0.0855(6) 0.027(4) Uiso 0.50 1 d PDU A 1
H66A H 1.1215 0.2566 -0.0897 0.033 Uiso 0.50 1 calc PR A 1
H66B H 0.9877 0.2936 -0.0906 0.033 Uiso 0.50 1 calc PR A 1
C61' C 1.036(2) 0.2277(8) -0.0160(7) 0.034(8) Uiso 0.50 1 d PDU A 2
H61' H 0.9440 0.2416 -0.0358 0.041 Uiso 0.50 1 calc PR A 2
C62' C 1.009(3) 0.1435(9) -0.0020(8) 0.049(7) Uiso 0.50 1 d PDU A 2
H62C H 0.9558 0.1396 0.0337 0.058 Uiso 0.50 1 calc PR A 2
H62D H 1.0991 0.1287 0.0169 0.058 Uiso 0.50 1 calc PR A 2
C63' C 0.925(2) 0.0870(10) -0.0705(9) 0.042(6) Uiso 0.50 1 d PDU A 2
H63C H 0.9103 0.0324 -0.0611 0.051 Uiso 0.50 1 calc PR A 2
H63D H 0.8326 0.0996 -0.0878 0.051 Uiso 0.50 1 calc PR A 2
C64' C 1.005(3) 0.0937(9) -0.1265(10) 0.031(7) Uiso 0.50 1 d PDU A 2
H64C H 0.9484 0.0586 -0.1710 0.037 Uiso 0.50 1 calc PR A 2
H64D H 1.0941 0.0771 -0.1106 0.037 Uiso 0.50 1 calc PR A 2
C65' C 1.034(3) 0.1782(10) -0.1396(8) 0.068(7) Uiso 0.50 1 d PDU A 2
H65C H 0.9444 0.1943 -0.1574 0.082 Uiso 0.50 1 calc PR A 2
H65D H 1.0860 0.1820 -0.1757 0.082 Uiso 0.50 1 calc PR A 2
C66' C 1.120(2) 0.2325(10) -0.0705(8) 0.045(6) Uiso 0.50 1 d PDU A 2
H66C H 1.1416 0.2872 -0.0789 0.054 Uiso 0.50 1 calc PR A 2
H66D H 1.2094 0.2165 -0.0525 0.054 Uiso 0.50 1 calc PR A 2
N70 N 0.7356(16) 0.4540(8) 0.0977(6) 0.030(4) Uiso 0.50 1 d PDU A 1
H70 H 0.6769 0.4734 0.0674 0.036 Uiso 0.50 1 calc PR A 1
C71 C 0.7933(17) 0.4925(7) 0.1722(7) 0.017(5) Uiso 0.50 1 d PDU A 1
H71 H 0.8703 0.4680 0.1959 0.020 Uiso 0.50 1 calc PR A 1
C72 C 0.8500(17) 0.5800(7) 0.1772(7) 0.015(4) Uiso 0.50 1 d PDU A 1
H72A H 0.9256 0.5876 0.1534 0.018 Uiso 0.50 1 calc PR A 1
H72B H 0.7744 0.6040 0.1528 0.018 Uiso 0.50 1 calc PR A 1
C73 C 0.9069(17) 0.6202(10) 0.2541(8) 0.030(5) Uiso 0.50 1 d PDU A 1
H73A H 0.9852 0.5977 0.2780 0.035 Uiso 0.50 1 calc PR A 1
H73B H 0.9434 0.6769 0.2563 0.035 Uiso 0.50 1 calc PR A 1
C74 C 0.792(2) 0.6095(9) 0.2920(10) 0.037(7) Uiso 0.50 1 d PDU A 1
H74A H 0.8328 0.6331 0.3425 0.044 Uiso 0.50 1 calc PR A 1
H74B H 0.7192 0.6372 0.2713 0.044 Uiso 0.50 1 calc PR A 1
C75 C 0.7270(19) 0.5231(8) 0.2856(7) 0.021(4) Uiso 0.50 1 d PDU A 1
H75A H 0.6470 0.5183 0.3064 0.026 Uiso 0.50 1 calc PR A 1
H75B H 0.7968 0.4973 0.3128 0.026 Uiso 0.50 1 calc PR A 1
C76 C 0.6766(17) 0.4815(9) 0.2092(7) 0.030(5) Uiso 0.50 1 d PDU A 1
H76A H 0.5976 0.5024 0.1836 0.035 Uiso 0.50 1 calc PR A 1
H76B H 0.6421 0.4248 0.2078 0.035 Uiso 0.50 1 calc PR A 1
N80 N 0.6237(17) 0.3379(8) 0.0020(7) 0.026(4) Uiso 0.50 1 d PDU A 1
H80 H 0.5537 0.3614 0.0018 0.032 Uiso 0.50 1 calc PR A 1
C81 C 0.6035(18) 0.2720(8) -0.0552(7) 0.031(5) Uiso 0.50 1 d PDU A 1
H81 H 0.6915 0.2754 -0.0702 0.037 Uiso 0.50 1 calc PR A 1
C82 C 0.568(2) 0.1929(8) -0.0314(8) 0.040(5) Uiso 0.50 1 d PDU A 1
H82A H 0.6469 0.1885 0.0079 0.049 Uiso 0.50 1 calc PR A 1
H82B H 0.4845 0.1910 -0.0134 0.049 Uiso 0.50 1 calc PR A 1
C83 C 0.539(2) 0.1233(9) -0.0906(8) 0.045(6) Uiso 0.50 1 d PDU A 1
H83A H 0.5126 0.0739 -0.0732 0.054 Uiso 0.50 1 calc PR A 1
H83B H 0.6248 0.1220 -0.1059 0.054 Uiso 0.50 1 calc PR A 1
C84 C 0.4209(19) 0.1298(9) -0.1533(8) 0.040(5) Uiso 0.50 1 d PDU A 1
H84A H 0.4070 0.0862 -0.1925 0.048 Uiso 0.50 1 calc PR A 1
H84B H 0.3328 0.1258 -0.1392 0.048 Uiso 0.50 1 calc PR A 1
C85 C 0.456(2) 0.2080(8) -0.1780(7) 0.038(5) Uiso 0.50 1 d PDU A 1
H85A H 0.3770 0.2122 -0.2174 0.046 Uiso 0.50 1 calc PR A 1
H85B H 0.5396 0.2099 -0.1958 0.046 Uiso 0.50 1 calc PR A 1
C86 C 0.484(2) 0.2771(9) -0.1182(8) 0.044(5) Uiso 0.50 1 d PDU A 1
H86A H 0.3983 0.2775 -0.1029 0.053 Uiso 0.50 1 calc PR A 1
H86B H 0.5090 0.3267 -0.1356 0.053 Uiso 0.50 1 calc PR A 1
N70' N 0.8409(16) 0.4609(8) 0.1311(7) 0.029(4) Uiso 0.50 1 d PDU A 2
H70' H 0.9211 0.4916 0.1327 0.035 Uiso 0.50 1 calc PR A 2
C71' C 0.758(2) 0.4860(9) 0.1789(8) 0.035(6) Uiso 0.50 1 d PDU A 2
C72' C 0.745(3) 0.5702(10) 0.1709(9) 0.054(6) Uiso 0.50 1 d PDU A 2
C73' C 0.711(4) 0.6162(17) 0.2313(13) 0.044(10) Uiso 0.25 1 d PDU A 2
C74' C 0.802(5) 0.6098(15) 0.3033(13) 0.033(12) Uiso 0.25 1 d PDU A 2
C75' C 0.799(3) 0.5242(15) 0.3107(11) 0.018(7) Uiso 0.25 1 d PDU A 2
C76' C 0.852(3) 0.4850(16) 0.2533(9) 0.021(8) Uiso 0.25 1 d PDU A 2
C73" C 0.853(4) 0.6247(17) 0.2148(15) 0.014(7) Uiso 0.25 1 d PDU A 2
C74" C 0.888(4) 0.6111(14) 0.2914(14) 0.032(9) Uiso 0.25 1 d PDU A 2
C75" C 0.907(3) 0.5273(16) 0.2946(19) 0.040(9) Uiso 0.25 1 d PDU A 2
C76" C 0.773(4) 0.4675(16) 0.2537(18) 0.031(8) Uiso 0.25 1 d PDU A 2
N80' N 0.6720(15) 0.3743(8) 0.0138(6) 0.020(4) Uiso 0.50 1 d PDU A 2
H80' H 0.6309 0.4143 0.0162 0.024 Uiso 0.50 1 calc PR A 2
C81' C 0.6166(16) 0.3159(8) -0.0510(8) 0.031(5) Uiso 0.50 1 d PDU A 2
H81' H 0.6760 0.3288 -0.0834 0.037 Uiso 0.50 1 calc PR A 2
C82' C 0.4671(17) 0.3220(10) -0.0877(8) 0.043(5) Uiso 0.50 1 d PDU A 2
H82C H 0.4061 0.3093 -0.0566 0.052 Uiso 0.50 1 calc PR A 2
H82D H 0.4672 0.3765 -0.0956 0.052 Uiso 0.50 1 calc PR A 2
C83' C 0.409(2) 0.2661(9) -0.1583(8) 0.049(6) Uiso 0.50 1 d PDU A 2
H83C H 0.3109 0.2695 -0.1797 0.058 Uiso 0.50 1 calc PR A 2
H83D H 0.4645 0.2817 -0.1910 0.058 Uiso 0.50 1 calc PR A 2
C84' C 0.4130(17) 0.1827(9) -0.1483(9) 0.035(5) Uiso 0.50 1 d PDU A 2
H84C H 0.3815 0.1481 -0.1950 0.042 Uiso 0.50 1 calc PR A 2
H84D H 0.3478 0.1650 -0.1206 0.042 Uiso 0.50 1 calc PR A 2
C85' C 0.5607(19) 0.1758(10) -0.1101(9) 0.052(6) Uiso 0.50 1 d PDU A 2
H85C H 0.6237 0.1875 -0.1403 0.063 Uiso 0.50 1 calc PR A 2
H85D H 0.5587 0.1213 -0.1016 0.063 Uiso 0.50 1 calc PR A 2
C86' C 0.618(2) 0.2324(9) -0.0394(8) 0.035(5) Uiso 0.50 1 d PDU A 2
H86C H 0.5592 0.2180 -0.0075 0.042 Uiso 0.50 1 calc PR A 2
H86D H 0.7144 0.2283 -0.0167 0.042 Uiso 0.50 1 calc PR A 2
Cl1 Cl 0.2386(2) 0.08788(15) 0.24149(14) 0.0360(7) Uani 1 1 d . . .
Cl2 Cl 0.4434(3) 0.27394(19) 0.13109(17) 0.0616(10) Uani 1 1 d . . .
Cl10 Cl 0.6020(4) 0.5455(2) -0.0291(2) 0.0550(12) Uani 0.50 1 d PU . .
O10 O 0.6020(4) 0.5455(2) -0.0291(2) 0.0550(12) Uani 0.50 1 d PU . .
O4 O 0.2636(7) 0.2701(4) 0.2447(4) 0.0414(19) Uani 1 1 d D . .
H4A H 0.323(5) 0.268(5) 0.218(4) 0.062 Uiso 1 1 d D . .
H4B H 0.245(11) 0.219(3) 0.249(6) 0.062 Uiso 1 1 d D . .
O5 O 0.3949(8) 0.0949(4) 0.1203(3) 0.0408(19) Uani 1 1 d D . .
H5A H 0.351(10) 0.088(6) 0.154(4) 0.061 Uiso 1 1 d D . .
H5B H 0.399(12) 0.147(3) 0.121(5) 0.061 Uiso 1 1 d D . .
O6 O 0.6278(13) 0.0214(6) -0.0126(6) 0.025(3) Uiso 0.50 1 d PU . .
O6' O 0.5973(18) -0.0505(9) 0.0116(8) 0.061(4) Uiso 0.50 1 d PU . .
O7 O 0.9340(17) 0.5704(9) 0.0476(8) 0.059(4) Uiso 0.50 1 d P . .
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'
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 P1 O1 106.0(3) . . ?
O2 P1 N2 113.6(4) . . ?
O1 P1 N2 108.5(4) . . ?
O2 P1 N1 115.6(4) . . ?
O1 P1 N1 107.3(4) . . ?
N2 P1 N1 105.5(4) . . ?
N3 P2 N20 119.6(4) . . ?
N3 P2 N10 107.6(4) . . ?
N20 P2 N10 104.8(4) . . ?
N3 P2 N2 109.4(4) . . ?
N20 P2 N2 103.5(4) . . ?
N10 P2 N2 112.0(4) . . ?
N3 P3 N40 121.3(4) . . ?
N3 P3 N30 107.1(4) . . ?
N40 P3 N30 105.0(4) . . ?
N3 P3 N1 108.3(4) . . ?
N40 P3 N1 101.8(4) . . ?
N30 P3 N1 113.6(4) . . ?
O3 P4 N5 114.2(4) . . ?
O3 P4 N4 115.5(4) . . ?
N5 P4 N4 105.2(4) . . ?
O3 P4 O1 109.0(3) . . ?
N5 P4 O1 107.9(4) . . ?
N4 P4 O1 104.4(4) . . ?
N50 P5 N60 104.9(7) . . ?
N50 P5 N6 108.7(7) . . ?
N60 P5 N6 109.7(4) . . ?
N50 P5 N5 113.7(6) . . ?
N60 P5 N5 114.8(5) . . ?
N6 P5 N5 105.0(4) . . ?
N50 P5 N50' 22.9(6) . . ?
N60 P5 N50' 100.9(6) . . ?
N6 P5 N50' 130.0(6) . . ?
N5 P5 N50' 96.3(6) . . ?
N80' P6 N6 111.0(7) . . ?
N80' P6 N70 78.4(7) . . ?
N6 P6 N70 131.3(6) . . ?
N80' P6 N4 118.7(7) . . ?
N6 P6 N4 107.7(4) . . ?
N70 P6 N4 108.1(6) . . ?
N80' P6 N70' 114.0(7) . . ?
N6 P6 N70' 103.9(6) . . ?
N70 P6 N70' 37.9(6) . . ?
N4 P6 N70' 100.0(6) . . ?
N80' P6 N80 20.8(7) . . ?
N6 P6 N80 112.5(6) . . ?
N70 P6 N80 92.5(7) . . ?
N4 P6 N80 100.0(5) . . ?
N70' P6 N80 130.3(7) . . ?
P1 O1 P4 131.6(4) . . ?
P1 N1 P3 131.5(5) . . ?
P1 N2 P2 129.6(5) . . ?
P3 N3 P2 126.3(4) . . ?
P4 N4 P6 128.5(5) . . ?
P4 N5 P5 132.3(5) . . ?
P6 N6 P5 129.7(5) . . ?
C11 N10 P2 124.3(5) . . ?
N10 C11 C12 113.5(6) . . ?
N10 C11 C16 108.8(6) . . ?
C12 C11 C16 110.8(7) . . ?
C11 C12 C13 111.6(7) . . ?
C14 C13 C12 111.0(7) . . ?
C13 C14 C15 110.6(7) . . ?
C16 C15 C14 111.1(7) . . ?
C11 C16 C15 112.1(6) . . ?
C21 N20 P2 123.5(6) . . ?
N20 C21 C22 111.7(6) . . ?
N20 C21 C26 109.3(6) . . ?
C22 C21 C26 112.0(7) . . ?
C21 C22 C23 111.4(7) . . ?
C24 C23 C22 111.6(7) . . ?
C25 C24 C23 111.3(7) . . ?
C24 C25 C26 111.4(7) . . ?
C21 C26 C25 111.5(7) . . ?
C31 N30 P3 125.4(6) . . ?
N30 C31 C32 110.9(6) . . ?
N30 C31 C36 110.2(6) . . ?
C32 C31 C36 110.7(7) . . ?
C31 C32 C33 112.4(7) . . ?
C34 C33 C32 109.8(8) . . ?
C33 C34 C35 109.9(8) . . ?
C34 C35 C36 112.6(8) . . ?
C31 C36 C35 110.7(7) . . ?
C41 N40 P3 128.3(6) . . ?
N40 C41 C46 112.6(7) . . ?
N40 C41 C42 107.5(6) . . ?
C46 C41 C42 109.9(7) . . ?
C43 C42 C41 111.6(7) . . ?
C42 C43 C44 111.1(7) . . ?
C45 C44 C43 109.5(7) . . ?
C46 C45 C44 111.3(7) . . ?
C45 C46 C41 112.3(7) . . ?
C51 N50 P5 126.4(13) . . ?
N50 C51 C52 112.8(12) . . ?
N50 C51 C56 107.5(11) . . ?
C52 C51 C56 110.7(12) . . ?
C51 C52 C53 111.0(12) . . ?
C54 C53 C52 109.7(12) . . ?
C53 C54 C55 112.7(12) . . ?
C56 C55 C54 111.2(12) . . ?
C55 C56 C51 111.0(12) . . ?
C51' N50' P5 123.6(12) . . ?
N50' C51' C52' 111.7(11) . . ?
N50' C51' C56' 110.8(11) . . ?
C52' C51' C56' 111.7(12) . . ?
C51' C52' C53' 112.2(11) . . ?
C54' C53' C52' 110.6(13) . . ?
C53' C54' C55' 112.2(13) . . ?
C54' C55' C56' 110.9(12) . . ?
C55' C56' C51' 111.6(12) . . ?
C61' N60 C61 5.4(14) . . ?
C61' N60 P5 128.5(11) . . ?
C61 N60 P5 124.6(11) . . ?
N60 C61 C62 109.2(12) . . ?
N60 C61 C66 114.0(12) . . ?
C62 C61 C66 111.0(13) . . ?
C63 C62 C61 112.2(12) . . ?
C62 C63 C64 111.9(13) . . ?
C65 C64 C63 111.6(13) . . ?
C64 C65 C66 111.2(13) . . ?
C61 C66 C65 112.0(11) . . ?
N60 C61' C62' 114.2(12) . . ?
N60 C61' C66' 107.2(12) . . ?
C62' C61' C66' 108.7(14) . . ?
C61' C62' C63' 110.3(12) . . ?
C64' C63' C62' 110.0(13) . . ?
C63' C64' C65' 110.4(13) . . ?
C64' C65' C66' 109.5(13) . . ?
C65' C66' C61' 109.1(12) . . ?
C71 N70 P6 117.6(12) . . ?
N70 C71 C72 110.5(11) . . ?
N70 C71 C76 108.9(11) . . ?
C72 C71 C76 109.0(11) . . ?
C73 C72 C71 110.7(10) . . ?
C74 C73 C72 110.6(12) . . ?
C75 C74 C73 111.2(13) . . ?
C74 C75 C76 111.9(12) . . ?
C75 C76 C71 111.8(11) . . ?
C81 N80 P6 124.3(11) . . ?
N80 C81 C86 109.5(12) . . ?
N80 C81 C82 111.5(11) . . ?
C86 C81 C82 108.9(12) . . ?
C83 C82 C81 112.8(12) . . ?
C82 C83 C84 110.4(12) . . ?
C85 C84 C83 110.3(12) . . ?
C84 C85 C86 111.4(13) . . ?
C85 C86 C81 111.3(12) . . ?
C71' N70' P6 121.8(12) . . ?
N70' C71' C76" 124.8(19) . . ?
N70' C71' C72' 107.5(13) . . ?
C76" C71' C72' 115.2(16) . . ?
N70' C71' C76' 103.3(13) . . ?
C76" C71' C76' 30.1(15) . . ?
C72' C71' C76' 110.1(13) . . ?
C73" C72' C73' 64(2) . . ?
C73" C72' C71' 113.0(18) . . ?
C73' C72' C71' 115.4(14) . . ?
C72' C73' C74' 112.9(16) . . ?
C72' C73' C73" 52.6(17) . . ?
C74' C73' C73" 81(2) . . ?
C72' C73' C74" 88.9(17) . . ?
C74' C73' C74" 29.7(18) . . ?
C73" C73' C74" 51.4(13) . . ?
C74" C74' C73' 98(3) . . ?
C74" C74' C75' 87(3) . . ?
C73' C74' C75' 111.0(17) . . ?
C74" C74' C75" 49.5(19) . . ?
C73' C74' C75" 110.7(17) . . ?
C75' C74' C75" 37.9(15) . . ?
C74" C74' C73" 49(2) . . ?
C73' C74' C73" 49.7(18) . . ?
C75' C74' C73" 106.9(17) . . ?
C75" C74' C73" 79.1(17) . . ?
C75" C75' C76" 72.9(18) . . ?
C75" C75' C76' 41.5(17) . . ?
C76" C75' C76' 31.6(17) . . ?
C75" C75' C74' 91(2) . . ?
C76" C75' C74' 122(2) . . ?
C76' C75' C74' 109.6(16) . . ?
C75" C75' C74" 58.3(17) . . ?
C76" C75' C74" 107(2) . . ?
C76' C75' C74" 83.3(18) . . ?
C74' C75' C74" 32.8(19) . . ?
C76" C76' C75" 115(4) . . ?
C76" C76' C75' 63(3) . . ?
C75" C76' C75' 52(2) . . ?
C76" C76' C71' 74(3) . . ?
C75" C76' C71' 134(3) . . ?
C75' C76' C71' 111.2(15) . . ?
C72' C73" C73' 63.1(18) . . ?
C72' C73" C74" 114(2) . . ?
C73' C73" C74" 77(2) . . ?
C72' C73" C74' 97(2) . . ?
C73' C73" C74' 49.4(13) . . ?
C74" C73" C74' 28.1(19) . . ?
C74' C74" C75" 102(3) . . ?
C74' C74" C73" 103(3) . . ?
C75" C74" C73" 110.4(17) . . ?
C74' C74" C75' 60(2) . . ?
C75" C74" C75' 42.3(17) . . ?
C73" C74" C75' 118(2) . . ?
C74' C74" C73' 52(2) . . ?
C75" C74" C73' 113.2(19) . . ?
C73" C74" C73' 51.2(18) . . ?
C75' C74" C73' 86(2) . . ?
C76' C75" C75' 86(3) . . ?
C76' C75" C74" 118(2) . . ?
C75' C75" C74" 79(2) . . ?
C76' C75" C76" 28(2) . . ?
C75' C75" C76" 58(2) . . ?
C74" C75" C76" 111.3(17) . . ?
C76' C75" C74' 109(2) . . ?
C75' C75" C74' 51.0(16) . . ?
C74" C75" C74' 28.5(19) . . ?
C76" C75" C74' 91.4(19) . . ?
C76' C76" C75' 86(3) . . ?
C76' C76" C75" 37(2) . . ?
C75' C76" C75" 49(2) . . ?
C76' C76" C71' 76(3) . . ?
C75' C76" C71' 122(2) . . ?
C75" C76" C71' 101(2) . . ?
P6 N80' C81' 127.8(11) . . ?
N80' C81' C86' 113.9(12) . . ?
N80' C81' C82' 109.4(11) . . ?
C86' C81' C82' 109.7(12) . . ?
C83' C82' C81' 111.3(12) . . ?
C84' C83' C82' 110.6(12) . . ?
C83' C84' C85' 111.4(13) . . ?
C84' C85' C86' 111.2(12) . . ?
C81' C86' C85' 110.2(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O2 1.474(6) . ?
P1 O1 1.608(6) . ?
P1 N2 1.633(8) . ?
P1 N1 1.649(8) . ?
P2 N3 1.593(8) . ?
P2 N20 1.612(7) . ?
P2 N10 1.637(8) . ?
P2 N2 1.681(8) . ?
P3 N3 1.576(8) . ?
P3 N40 1.621(8) . ?
P3 N30 1.622(8) . ?
P3 N1 1.667(8) . ?
P4 O3 1.444(6) . ?
P4 N5 1.615(9) . ?
P4 N4 1.620(8) . ?
P4 O1 1.629(6) . ?
P5 N50 1.594(15) . ?
P5 N60 1.598(9) . ?
P5 N6 1.601(10) . ?
P5 N5 1.666(9) . ?
P5 N50' 1.673(14) . ?
P6 N80' 1.423(13) . ?
P6 N6 1.559(10) . ?
P6 N70 1.626(14) . ?
P6 N4 1.672(9) . ?
P6 N70' 1.703(14) . ?
P6 N80 1.823(15) . ?
N10 C11 1.472(9) . ?
C11 C12 1.518(9) . ?
C11 C16 1.520(9) . ?
C12 C13 1.523(9) . ?
C13 C14 1.519(10) . ?
C14 C15 1.528(9) . ?
C15 C16 1.520(9) . ?
N20 C21 1.483(8) . ?
C21 C22 1.514(9) . ?
C21 C26 1.516(9) . ?
C22 C23 1.538(9) . ?
C23 C24 1.517(10) . ?
C24 C25 1.511(10) . ?
C25 C26 1.522(9) . ?
N30 C31 1.468(9) . ?
C31 C32 1.507(9) . ?
C31 C36 1.532(9) . ?
C32 C33 1.529(9) . ?
C33 C34 1.514(10) . ?
C34 C35 1.520(10) . ?
C35 C36 1.539(10) . ?
N40 C41 1.465(9) . ?
C41 C46 1.525(9) . ?
C41 C42 1.534(9) . ?
C42 C43 1.517(9) . ?
C43 C44 1.532(10) . ?
C44 C45 1.532(10) . ?
C45 C46 1.519(9) . ?
N50 C51 1.473(12) . ?
C51 C52 1.532(12) . ?
C51 C56 1.533(12) . ?
C52 C53 1.538(12) . ?
C53 C54 1.517(12) . ?
C54 C55 1.530(12) . ?
C55 C56 1.524(12) . ?
N50' C51' 1.474(12) . ?
C51' C52' 1.513(12) . ?
C51' C56' 1.530(12) . ?
C52' C53' 1.529(12) . ?
C53' C54' 1.520(12) . ?
C54' C55' 1.523(12) . ?
C55' C56' 1.526(12) . ?
N60 C61' 1.463(12) . ?
N60 C61 1.472(12) . ?
C61 C62 1.528(13) . ?
C61 C66 1.529(12) . ?
C62 C63 1.518(12) . ?
C63 C64 1.530(12) . ?
C64 C65 1.521(13) . ?
C65 C66 1.531(12) . ?
C61' C62' 1.528(12) . ?
C61' C66' 1.533(13) . ?
C62' C63' 1.534(12) . ?
C63' C64' 1.526(13) . ?
C64' C65' 1.527(13) . ?
C65' C66' 1.533(13) . ?
N70 C71 1.476(12) . ?
C71 C72 1.524(12) . ?
C71 C76 1.531(12) . ?
C72 C73 1.523(12) . ?
C73 C74 1.523(13) . ?
C74 C75 1.520(12) . ?
C75 C76 1.521(12) . ?
N80 C81 1.470(12) . ?
C81 C86 1.530(12) . ?
C81 C82 1.532(12) . ?
C82 C83 1.524(12) . ?
C83 C84 1.526(12) . ?
C84 C85 1.525(12) . ?
C85 C86 1.526(12) . ?
N70' C71' 1.489(13) . ?
C71' C76" 1.53(4) . ?
C71' C72' 1.533(12) . ?
C71' C76' 1.547(13) . ?
C72' C73" 1.35(4) . ?
C72' C73' 1.511(13) . ?
C73' C74' 1.522(14) . ?
C73' C73" 1.53(5) . ?
C73' C74" 1.91(5) . ?
C74' C74" 0.96(6) . ?
C74' C75' 1.525(13) . ?
C74' C75" 1.96(4) . ?
C74' C73" 1.98(4) . ?
C75' C75" 1.21(4) . ?
C75' C76" 1.35(4) . ?
C75' C76' 1.519(13) . ?
C75' C74" 1.76(4) . ?
C76' C76" 0.80(4) . ?
C76' C75" 1.01(3) . ?
C73" C74" 1.531(14) . ?
C74" C75" 1.527(14) . ?
C75" C76" 1.527(14) . ?
N80' C81' 1.465(12) . ?
C81' C86' 1.515(12) . ?
C81' C82' 1.534(12) . ?
C82' C83' 1.528(12) . ?
C83' C84' 1.510(12) . ?
C84' C85' 1.531(12) . ?
C85' C86' 1.533(12) . ?
O6 O6' 1.413(18) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N20 H20 O3 0.78(3) 2.34(7) 2.936(9) 133(9) .
N40 H40 O3 0.78(3) 2.35(7) 2.969(10) 137(9) .
