#------------------------------------------------------------------------------
#$Date: 2017-07-14 04:25:26 +0300 (Fri, 14 Jul 2017) $
#$Revision: 198705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/65/1546532.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_1546532
loop_
_publ_author_name
'Mungalpara, Disha'
'Valkonen, Arto'
'Rissanen, Kari'
'Kubik, Stefan'
_publ_section_title
;
 Efficient stabilisation of a dihydrogenphosphate tetramer and a
 dihydrogenpyrophosphate dimer by a cyclic pseudopeptide containing
 1,4-disubstituted 1,2,3-triazole moieties
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC02700A
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C40 H36 N20 O4, C16 H36 N, H2 O7 P2'
_chemical_formula_sum            'C56 H74 N21 O11 P2'
_chemical_formula_weight         1279.30
_space_group_crystal_system      trigonal
_space_group_IT_number           150
_space_group_name_Hall           'P 3 2"'
_space_group_name_H-M_alt        'P 3 2 1'
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-06-14 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   28.3369(4)
_cell_length_b                   28.3369(4)
_cell_length_c                   58.9056(13)
_cell_measurement_reflns_used    19323
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.5210
_cell_measurement_theta_min      3.6470
_cell_volume                     40963.0(12)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    SHELXL-2016/6
_computing_publication_material  SHELXL-2016/6
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            121482
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.994
_diffrn_reflns_theta_min         3.462
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.311
_exptl_crystal_description       prism
_exptl_crystal_F_000             4050
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_coef       0.00180(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.355
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         49626
_refine_ls_number_restraints     561
_refine_ls_restrained_S_all      1.425
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.1378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3698
_refine_ls_wR_factor_ref         0.3929
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                35387
_reflns_number_total             49626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc02700a2.cif
_cod_data_source_block           2-2_DHPP-2
_cod_original_cell_volume        40963.0(15)
_cod_database_code               1546532
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
P1 P 0.02664(6) 0.70672(6) 0.54224(3) 0.0626(4) Uani 1 1 d D . .
P2 P 0.10497(5) 0.74778(5) 0.50370(3) 0.0575(3) Uani 1 1 d D . .
O1 O -0.00114(18) 0.73977(16) 0.53602(7) 0.0643(9) Uani 1 1 d D . .
H1O H -0.024(3) 0.727(3) 0.5248(11) 0.096 Uiso 1 1 d D U .
O2 O 0.0420(2) 0.7163(2) 0.56622(7) 0.0773(12) Uani 1 1 d . . .
O3 O -0.00692(18) 0.65003(17) 0.53485(9) 0.0744(12) Uani 1 1 d . . .
O4 O 0.08569(18) 0.73676(19) 0.52920(7) 0.0681(10) Uani 1 1 d . . .
O5 O 0.0855(2) 0.6905(2) 0.49293(10) 0.0817(13) Uani 1 1 d D . .
H5O H 0.063(4) 0.680(2) 0.4818(13) 0.122 Uiso 1 1 d D U .
O6 O 0.16606(16) 0.77666(18) 0.50541(9) 0.0734(11) Uani 1 1 d . . .
O7 O 0.08095(18) 0.77706(14) 0.49164(7) 0.0649(10) Uani 1 1 d . . .
O13 O 0.0352(3) 0.8530(5) 0.3972(2) 0.173(4) Uani 1 1 d . U .
O28 O 0.35013(18) 0.9161(2) 0.51809(9) 0.0877(15) Uani 1 1 d . . .
N1 N -0.26012(19) 0.6028(2) 0.44560(8) 0.0616(11) Uani 1 1 d . . .
N2 N -0.2952(2) 0.6064(3) 0.43027(11) 0.0806(15) Uani 1 1 d . . .
N3 N -0.2671(2) 0.6514(3) 0.41925(10) 0.0771(15) Uani 1 1 d . . .
N7 N -0.1198(3) 0.7285(3) 0.41769(10) 0.0789(14) Uani 1 1 d . U .
N12 N -0.0291(3) 0.7687(3) 0.41232(11) 0.0921(18) Uani 1 1 d . U .
H12 H -0.033963 0.738812 0.418991 0.111 Uiso 1 1 calc R U .
N16 N 0.1152(3) 0.8308(4) 0.41659(14) 0.110(2) Uani 1 1 d . U .
N17 N 0.1472(3) 0.8689(4) 0.40022(15) 0.127(3) Uani 1 1 d . U .
N18 N 0.1929(4) 0.9046(4) 0.41321(17) 0.132(3) Uani 1 1 d . U .
N22 N 0.2303(3) 0.8837(3) 0.46967(11) 0.0850(17) Uani 1 1 d . . .
N27 N 0.2650(2) 0.8719(2) 0.50201(11) 0.0742(14) Uani 1 1 d . . .
H27 H 0.231807 0.844322 0.503900 0.089 Uiso 1 1 calc R U .
C4 C -0.2147(3) 0.6738(3) 0.42590(12) 0.0711(16) Uani 1 1 d . . .
C5 C -0.2085(2) 0.6446(3) 0.44167(12) 0.0661(15) Uani 1 1 d . . .
H5 H -0.175692 0.651182 0.448752 0.079 Uiso 1 1 calc R U .
C6 C -0.1687(3) 0.7235(3) 0.41471(15) 0.0861(19) Uani 1 1 d . U .
C8 C -0.0770(3) 0.7727(4) 0.40984(17) 0.094(2) Uani 1 1 d . U .
C9 C -0.0812(4) 0.8111(5) 0.3977(3) 0.134(3) Uani 1 1 d . U .
H9 H -0.050627 0.839297 0.389999 0.161 Uiso 1 1 calc R U .
C10 C -0.1287(5) 0.8077(6) 0.3970(3) 0.157(4) Uani 1 1 d . U .
H10 H -0.131295 0.837225 0.390691 0.189 Uiso 1 1 calc R U .
C11 C -0.1740(4) 0.7646(4) 0.4048(2) 0.112(3) Uani 1 1 d . U .
H11 H -0.208481 0.762263 0.403463 0.135 Uiso 1 1 calc R U .
C13 C 0.0187(4) 0.8013(5) 0.4065(2) 0.129(3) Uani 1 1 d D U .
C14 C 0.0615(3) 0.7871(5) 0.4092(2) 0.125(3) Uani 1 1 d . U .
H14 H 0.048440 0.757036 0.420618 0.149 Uiso 1 1 calc R U .
C15 C 0.0588(8) 0.7626(8) 0.3859(3) 0.187(6) Uani 1 1 d D U .
H15A H 0.085834 0.750765 0.385024 0.280 Uiso 1 1 calc R U .
H15B H 0.022271 0.731193 0.383493 0.280 Uiso 1 1 calc R U .
H15C H 0.066430 0.790015 0.374154 0.280 Uiso 1 1 calc R U .
C19 C 0.1890(4) 0.8866(4) 0.43348(16) 0.109(3) Uani 1 1 d . U .
C20 C 0.1391(3) 0.8388(4) 0.43674(16) 0.094(2) Uani 1 1 d . U .
H20 H 0.125607 0.817312 0.450093 0.112 Uiso 1 1 calc R U .
C21 C 0.2345(5) 0.9103(4) 0.4487(2) 0.134(4) Uani 1 1 d . . .
C23 C 0.2744(3) 0.9039(3) 0.48273(14) 0.0761(18) Uani 1 1 d . . .
C24 C 0.3241(4) 0.9483(3) 0.4776(2) 0.102(3) Uani 1 1 d . U .
H24 H 0.353925 0.960603 0.487819 0.122 Uiso 1 1 calc R U .
C25 C 0.3302(4) 0.9773(4) 0.4550(2) 0.115(3) Uani 1 1 d . U .
H25 H 0.363388 1.008051 0.450236 0.138 Uiso 1 1 calc R U .
C26 C 0.2830(4) 0.9546(4) 0.4420(2) 0.120(4) Uani 1 1 d . . .
H26 H 0.284154 0.970574 0.427693 0.144 Uiso 1 1 calc R U .
C28 C 0.3018(2) 0.8792(2) 0.51794(12) 0.0663(15) Uani 1 1 d . . .
C29 C -0.2789(2) 0.5606(3) 0.46293(14) 0.0774(19) Uani 1 1 d . . .
H29 H -0.247491 0.557107 0.468524 0.093 Uiso 1 1 calc R U .
C30 C -0.3232(3) 0.5059(4) 0.4542(2) 0.106(3) Uani 1 1 d . . .
H30A H -0.334617 0.478773 0.466356 0.159 Uiso 1 1 calc R U .
H30B H -0.354438 0.509027 0.449135 0.159 Uiso 1 1 calc R U .
H30C H -0.309053 0.494486 0.441402 0.159 Uiso 1 1 calc R U .
O73 O 0.1006(6) 0.7000(6) 0.63895(13) 0.219(6) Uani 1 1 d . U .
O88 O 0.2540(10) 0.7018(10) 0.4534(5) 0.352(10) Uani 1 1 d D U .
N61 N -0.1858(4) 0.5322(4) 0.56121(15) 0.202(6) Uani 1 1 d DG U .
N62 N -0.2148(3) 0.4880(4) 0.57643(19) 0.182(5) Uani 1 1 d G U .
N63 N -0.1780(4) 0.4913(4) 0.59357(16) 0.206(6) Uani 1 1 d G U .
C64 C -0.1263(4) 0.5376(5) 0.58895(17) 0.190(6) Uani 1 1 d G U .
C65 C -0.1312(4) 0.5628(4) 0.56895(18) 0.190(6) Uani 1 1 d G U .
H65 H -0.102829 0.594634 0.561971 0.228 Uiso 1 1 calc R U .
C66 C -0.0807(4) 0.5503(4) 0.60258(18) 0.205(6) Uani 1 1 d G U .
N67 N -0.0384(4) 0.6038(4) 0.60040(14) 0.156(4) Uani 1 1 d G U .
C68 C 0.0069(4) 0.6232(3) 0.61445(17) 0.176(5) Uani 1 1 d G U .
C69 C 0.0099(4) 0.5892(4) 0.63069(18) 0.201(6) Uani 1 1 d G U .
H69 H 0.040916 0.602466 0.640299 0.241 Uiso 1 1 calc R U .
C70 C -0.0324(5) 0.5358(4) 0.6329(2) 0.241(7) Uani 1 1 d G U .
H70 H -0.030382 0.512518 0.643967 0.289 Uiso 1 1 calc R U .
C71 C -0.0778(5) 0.5163(3) 0.6188(2) 0.258(8) Uani 1 1 d G U .
H71 H -0.106709 0.479820 0.620303 0.310 Uiso 1 1 calc R U .
N72 N 0.0525(5) 0.6686(5) 0.60686(16) 0.150(4) Uani 1 1 d . U .
H72 H 0.054924 0.674994 0.592172 0.179 Uiso 1 1 calc R U .
N76 N 0.1685(5) 0.7329(4) 0.59618(18) 0.130(3) Uani 1 1 d D U .
N77 N 0.2015(5) 0.7133(5) 0.60550(19) 0.158(4) Uani 1 1 d . U .
N78 N 0.2281(5) 0.6961(4) 0.5860(2) 0.146(3) Uani 1 1 d . U .
C81 C 0.2183(3) 0.6818(3) 0.55105(10) 0.106(2) Uani 1 1 d G U .
N82 N 0.2102(2) 0.7030(2) 0.53111(12) 0.109(2) Uani 1 1 d G U .
C83 C 0.2225(3) 0.6886(3) 0.51028(10) 0.118(3) Uani 1 1 d DG U .
C84 C 0.2429(3) 0.6531(3) 0.50941(12) 0.135(3) Uani 1 1 d G U .
H84 H 0.251257 0.643288 0.495180 0.162 Uiso 1 1 calc R U .
C85 C 0.2509(2) 0.6319(2) 0.52936(16) 0.126(3) Uani 1 1 d G U .
H85 H 0.264861 0.607577 0.528761 0.151 Uiso 1 1 calc R U .
C86 C 0.2386(3) 0.6462(3) 0.55018(13) 0.112(3) Uani 1 1 d G U .
H86 H 0.244171 0.631710 0.563813 0.135 Uiso 1 1 calc R U .
N87 N 0.2129(5) 0.7134(5) 0.4914(2) 0.165(4) Uani 1 1 d D U .
H87 H 0.191423 0.726896 0.494134 0.198 Uiso 1 1 calc R U .
C73 C 0.0952(7) 0.7053(6) 0.62023(17) 0.161(5) Uani 1 1 d . U .
C74 C 0.1409(8) 0.7543(6) 0.6068(2) 0.165(5) Uani 1 1 d D U .
H74 H 0.124285 0.767720 0.595319 0.197 Uiso 1 1 calc R U .
C75 C 0.1714(8) 0.7972(6) 0.6239(2) 0.171(6) Uani 1 1 d D U .
H75A H 0.147561 0.809571 0.630421 0.257 Uiso 1 1 calc R U .
H75B H 0.184040 0.782479 0.636040 0.257 Uiso 1 1 calc R U .
H75C H 0.202865 0.828082 0.616714 0.257 Uiso 1 1 calc R U .
C79 C 0.2043(4) 0.6977(4) 0.5684(2) 0.109(2) Uani 1 1 d . U .
C80 C 0.1698(4) 0.7225(3) 0.57262(18) 0.101(2) Uani 1 1 d . U .
H80 H 0.151176 0.730434 0.561173 0.121 Uiso 1 1 calc R U .
C88 C 0.2315(8) 0.7198(9) 0.4696(3) 0.243(6) Uani 1 1 d D U .
C89 C 0.2184(9) 0.7549(7) 0.4573(3) 0.221(6) Uani 1 1 d D U .
H89 H 0.197760 0.768119 0.466503 0.265 Uiso 1 1 calc R U .
C90 C 0.2705(10) 0.8016(10) 0.4464(4) 0.236(8) Uani 1 1 d D U .
H90A H 0.261231 0.825609 0.437910 0.354 Uiso 1 1 calc R U .
H90B H 0.296902 0.822493 0.458298 0.354 Uiso 1 1 calc R U .
H90C H 0.286437 0.786277 0.436006 0.354 Uiso 1 1 calc R U .
N121 N 0.000000 0.5187(2) 0.500000 0.096(3) Uani 1 2 d DS TU P
C122 C 0.0222(4) 0.5621(3) 0.51860(16) 0.095(2) Uani 1 1 d D U .
H12A H 0.047703 0.597870 0.511763 0.114 Uiso 1 1 calc R U .
H12B H -0.008344 0.564693 0.525438 0.114 Uiso 1 1 calc R U .
C123 C 0.0517(4) 0.5493(4) 0.53722(18) 0.111(3) Uani 1 1 d D U .
H12C H 0.085984 0.552934 0.531176 0.133 Uiso 1 1 calc R U .
H12D H 0.028495 0.511505 0.542671 0.133 Uiso 1 1 calc R U .
C124 C 0.0643(4) 0.5896(3) 0.55682(17) 0.104(3) Uani 1 1 d D U .
H12E H 0.086828 0.627532 0.551405 0.125 Uiso 1 1 calc R U .
H12F H 0.030178 0.585157 0.563354 0.125 Uiso 1 1 calc R U .
C125 C 0.0950(5) 0.5766(4) 0.57438(19) 0.125(4) Uani 1 1 d D U .
H12G H 0.104059 0.601390 0.587321 0.187 Uiso 1 1 calc R U .
H12H H 0.072317 0.538901 0.579556 0.187 Uiso 1 1 calc R U .
H12I H 0.128687 0.581066 0.567666 0.187 Uiso 1 1 calc R U .
C126 C -0.0405(4) 0.4655(3) 0.5099(2) 0.116(3) Uani 1 1 d D U .
H12J H -0.056521 0.438671 0.497376 0.140 Uiso 1 1 calc R U .
H12K H -0.021070 0.453034 0.520029 0.140 Uiso 1 1 calc R U .
C127 C -0.0850(7) 0.4651(6) 0.5227(3) 0.184(5) Uani 1 1 d D U .
H12L H -0.102632 0.479610 0.512600 0.221 Uiso 1 1 calc R U .
H12M H -0.068369 0.491270 0.535368 0.221 Uiso 1 1 calc R U .
C128 C -0.1296(8) 0.4125(7) 0.5327(3) 0.196(6) Uani 1 1 d D U .
H12N H -0.129443 0.380585 0.525918 0.236 Uiso 1 1 calc R U .
H12O H -0.165852 0.408886 0.530327 0.236 Uiso 1 1 calc R U .
C129 C -0.1147(10) 0.4183(10) 0.5580(3) 0.239(9) Uani 1 1 d D U .
H12P H -0.141561 0.385762 0.566182 0.359 Uiso 1 1 calc R U .
H12Q H -0.078439 0.422428 0.559816 0.359 Uiso 1 1 calc R U .
H12R H -0.114558 0.450503 0.564189 0.359 Uiso 1 1 calc R U .
N138 N 0.000000 0.8696(4) 0.500000 0.161(4) Uani 1 2 d DS TU P
C139 C 0.0387(6) 0.8595(4) 0.5151(3) 0.171(5) Uani 1 1 d D U .
H13A H 0.034479 0.864931 0.531395 0.206 Uiso 1 1 calc R U .
H13B H 0.033836 0.822714 0.512707 0.206 Uiso 1 1 calc R U .
C140 C 0.0909(3) 0.9026(3) 0.5060(2) 0.113(2) Uani 1 1 d D U .
H14A H 0.093047 0.938235 0.508114 0.135 Uiso 1 1 calc DR U .
H14B H 0.091992 0.896782 0.489434 0.135 Uiso 1 1 calc DR U .
C141 C 0.1412(5) 0.9046(5) 0.5172(3) 0.142(4) Uani 1 1 d D U .
H14C H 0.125545 0.879081 0.530147 0.171 Uiso 1 1 calc R U .
H14D H 0.152420 0.885822 0.506097 0.171 Uiso 1 1 calc R U .
C142 C 0.1916(6) 0.9472(6) 0.5258(3) 0.173(5) Uani 1 1 d D U .
H14E H 0.213236 0.931655 0.531746 0.260 Uiso 1 1 calc R U .
H14F H 0.211750 0.973018 0.513650 0.260 Uiso 1 1 calc R U .
H14G H 0.184428 0.966164 0.538100 0.260 Uiso 1 1 calc R U .
C143 C 0.0210(8) 0.9135(6) 0.4804(3) 0.191(5) Uani 1 1 d D U .
H14H H -0.009378 0.918992 0.475634 0.230 Uiso 1 1 calc R U .
H14I H 0.050061 0.948540 0.486648 0.230 Uiso 1 1 calc DR U .
C144 C 0.0430(8) 0.8997(6) 0.4598(3) 0.204(6) Uani 1 1 d D U .
H14J H 0.051662 0.871009 0.463802 0.245 Uiso 1 1 calc DR U .
H14K H 0.014347 0.884775 0.447930 0.245 Uiso 1 1 calc DR U .
C145 C 0.0932(8) 0.9478(8) 0.4501(4) 0.223(6) Uani 1 1 d D U .
H14L H 0.118418 0.969144 0.462533 0.267 Uiso 1 1 calc R U .
H14M H 0.112210 0.935041 0.439865 0.267 Uiso 1 1 calc R U .
C146 C 0.0765(6) 0.9819(6) 0.4375(3) 0.168(5) Uani 1 1 d D U .
H14N H 0.108843 1.013456 0.431064 0.251 Uiso 1 1 calc R U .
H14O H 0.051750 0.960539 0.425157 0.251 Uiso 1 1 calc R U .
H14P H 0.057939 0.994530 0.447752 0.251 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
O2 P1 O3 117.4(3) . .
O2 P1 O1 108.2(3) . .
O3 P1 O1 110.3(2) . .
O2 P1 O4 102.9(3) . .
O3 P1 O4 111.4(3) . .
O1 P1 O4 105.8(2) . .
O7 P2 O6 116.8(3) . .
O7 P2 O5 111.2(3) . .
O6 P2 O5 107.7(3) . .
O7 P2 O4 110.8(3) . .
O6 P2 O4 103.6(3) . .
O5 P2 O4 105.9(3) . .
P1 O1 H1O 116(3) . .
P2 O4 P1 135.4(3) . .
P2 O5 H5O 118(3) . .
C5 N1 N2 108.7(5) . .
C5 N1 C29 128.8(5) . .
N2 N1 C29 122.4(5) . .
N3 N2 N1 106.9(5) . .
N2 N3 C4 108.0(6) . .
C8 N7 C6 118.1(7) . .
C13 N12 C8 129.7(9) . .
C13 N12 H12 115.2 . .
C8 N12 H12 115.2 . .
C20 N16 N17 114.1(7) . .
C20 N16 C14 129.3(7) . .
N17 N16 C14 116.5(8) . .
N16 N17 N18 100.9(7) . .
C19 N18 N17 110.9(8) . .
C23 N22 C21 117.6(7) . .
C28 N27 C23 126.2(5) . .
C28 N27 H27 116.9 . .
C23 N27 H27 116.9 . .
C5 C4 N3 111.7(7) . .
C5 C4 C6 124.9(6) . .
N3 C4 C6 123.1(6) . .
C4 C5 N1 104.3(5) . .
C4 C5 H5 127.9 . .
N1 C5 H5 127.9 . .
N7 C6 C11 120.9(8) . .
N7 C6 C4 114.1(7) . .
C11 C6 C4 124.5(8) . .
N7 C8 C9 122.5(8) . .
N7 C8 N12 110.6(8) . .
C9 C8 N12 126.0(8) . .
C10 C9 C8 117.5(11) . .
C10 C9 H9 121.3 . .
C8 C9 H9 121.3 . .
C9 C10 C11 122.7(14) . .
C9 C10 H10 118.7 . .
C11 C10 H10 118.7 . .
C10 C11 C6 117.4(11) . .
C10 C11 H11 121.3 . .
C6 C11 H11 121.3 . .
N12 C13 O13 123.4(10) . .
N12 C13 C14 120.6(11) . .
O13 C13 C14 116.0(9) . .
C13 C14 N16 116.9(12) . .
C13 C14 C15 99.6(10) . .
N16 C14 C15 116.5(11) . .
C13 C14 H14 107.7 . .
N16 C14 H14 107.7 . .
C15 C14 H14 107.7 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N18 C19 C20 110.9(9) . .
N18 C19 C21 121.4(9) . .
C20 C19 C21 127.1(8) . .
N16 C20 C19 103.0(7) . .
N16 C20 H20 128.5 . .
C19 C20 H20 128.5 . .
C26 C21 N22 121.0(11) . .
C26 C21 C19 119.9(10) . .
N22 C21 C19 118.7(8) . .
N22 C23 C24 125.5(8) . .
N22 C23 N27 111.0(5) . .
C24 C23 N27 123.4(7) . .
C23 C24 C25 118.2(9) . .
C23 C24 H24 120.9 . .
C25 C24 H24 120.9 . .
C26 C25 C24 114.0(8) . .
C26 C25 H25 123.0 . .
C24 C25 H25 123.0 . .
C21 C26 C25 123.7(11) . .
C21 C26 H26 118.2 . .
C25 C26 H26 118.2 . .
O28 C28 N27 125.5(7) . .
O28 C28 C29 120.7(6) . 6_556
N27 C28 C29 113.7(5) . 6_556
N1 C29 C28 107.9(5) . 6_556
N1 C29 C30 112.2(7) . .
C28 C29 C30 108.3(6) 6_556 .
N1 C29 H29 109.5 . .
C28 C29 H29 109.5 6_556 .
C30 C29 H29 109.5 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C65 N61 N62 108.0 . .
C65 N61 C89 136.5(10) . 6_556
N62 N61 C89 115.5(10) . 6_556
N63 N62 N61 108.0 . .
N62 N63 C64 108.0 . .
C66 C64 C65 130.7(7) . .
C66 C64 N63 121.2(7) . .
C65 C64 N63 108.0 . .
N61 C65 C64 108.0 . .
N61 C65 H65 126.0 . .
C64 C65 H65 126.0 . .
N67 C66 C71 120.0 . .
N67 C66 C64 114.1(8) . .
C71 C66 C64 125.5(7) . .
C66 N67 C68 120.0 . .
N72 C68 C69 121.5(8) . .
N72 C68 N67 115.5(7) . .
C69 C68 N67 120.0 . .
C68 C69 C70 120.0 . .
C68 C69 H69 120.0 . .
C70 C69 H69 120.0 . .
C69 C70 C71 120.0 . .
C69 C70 H70 120.0 . .
C71 C70 H70 120.0 . .
C70 C71 C66 120.0 . .
C70 C71 H71 120.0 . .
C66 C71 H71 120.0 . .
C68 N72 C73 125.7(9) . .
C68 N72 H72 117.2 . .
C73 N72 H72 117.2 . .
C74 N76 N77 129.7(12) . .
C74 N76 C80 128.4(10) . .
N77 N76 C80 101.9(12) . .
N76 N77 N78 110.6(9) . .
C79 N78 N77 104.0(10) . .
C79 C81 N82 112.5(6) . .
C79 C81 C86 127.5(6) . .
N82 C81 C86 120.0 . .
C83 N82 C81 120.0 . .
N82 C83 C84 120.0 . .
N82 C83 N87 114.3(7) . .
C84 C83 N87 125.7(7) . .
C83 C84 C85 120.0 . .
C83 C84 H84 120.0 . .
C85 C84 H84 120.0 . .
C86 C85 C84 120.0 . .
C86 C85 H85 120.0 . .
C84 C85 H85 120.0 . .
C85 C86 C81 120.0 . .
C85 C86 H86 120.0 . .
C81 C86 H86 120.0 . .
C88 N87 C83 130.5(13) . .
C88 N87 H87 114.7 . .
C83 N87 H87 114.7 . .
O73 C73 N72 125.5(14) . .
O73 C73 C74 120.3(15) . .
N72 C73 C74 114.0(9) . .
N76 C74 C75 116.7(17) . .
N76 C74 C73 104.0(13) . .
C75 C74 C73 105.6(11) . .
N76 C74 H74 110.0 . .
C75 C74 H74 110.0 . .
C73 C74 H74 110.0 . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N78 C79 C81 112.9(11) . .
N78 C79 C80 111.9(12) . .
C81 C79 C80 135.0(9) . .
N76 C80 C79 110.7(9) . .
N76 C80 H80 124.7 . .
C79 C80 H80 124.7 . .
N87 C88 O88 145(2) . .
N87 C88 C89 110.8(17) . .
O88 C88 C89 103.6(17) . .
C88 C89 N61 99.9(12) . 6_556
C88 C89 C90 109.9(19) . .
N61 C89 C90 107.0(15) 6_556 .
C88 C89 H89 113.0 . .
N61 C89 H89 113.0 6_556 .
C90 C89 H89 113.0 . .
C89 C90 H90A 109.5 . .
C89 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C89 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C126 N121 C126 101.9(10) 6_556 .
C126 N121 C122 114.8(5) 6_556 .
C126 N121 C122 109.6(6) . .
C126 N121 C122 109.6(6) 6_556 6_556
C126 N121 C122 114.8(5) . 6_556
C122 N121 C122 106.4(7) . 6_556
C123 C122 N121 112.2(6) . .
C123 C122 H12A 109.2 . .
N121 C122 H12A 109.2 . .
C123 C122 H12B 109.2 . .
N121 C122 H12B 109.2 . .
H12A C122 H12B 107.9 . .
C122 C123 C124 108.4(6) . .
C122 C123 H12C 110.0 . .
C124 C123 H12C 110.0 . .
C122 C123 H12D 110.0 . .
C124 C123 H12D 110.0 . .
H12C C123 H12D 108.4 . .
C125 C124 C123 106.5(8) . .
C125 C124 H12E 110.4 . .
C123 C124 H12E 110.4 . .
C125 C124 H12F 110.4 . .
C123 C124 H12F 110.4 . .
H12E C124 H12F 108.6 . .
C124 C125 H12G 109.5 . .
C124 C125 H12H 109.5 . .
H12G C125 H12H 109.5 . .
C124 C125 H12I 109.5 . .
H12G C125 H12I 109.5 . .
H12H C125 H12I 109.5 . .
C127 C126 N121 115.9(9) . .
C127 C126 H12J 108.3 . .
N121 C126 H12J 108.3 . .
C127 C126 H12K 108.3 . .
N121 C126 H12K 108.3 . .
H12J C126 H12K 107.4 . .
C126 C127 C128 120.1(17) . .
C126 C127 H12L 107.3 . .
C128 C127 H12L 107.3 . .
C126 C127 H12M 107.3 . .
C128 C127 H12M 107.3 . .
H12L C127 H12M 106.9 . .
C127 C128 C129 102.8(16) . .
C127 C128 H12N 111.2 . .
C129 C128 H12N 111.2 . .
C127 C128 H12O 111.2 . .
C129 C128 H12O 111.2 . .
H12N C128 H12O 109.1 . .
C128 C129 H12P 109.5 . .
C128 C129 H12Q 109.5 . .
H12P C129 H12Q 109.5 . .
C128 C129 H12R 109.5 . .
H12P C129 H12R 109.5 . .
H12Q C129 H12R 109.5 . .
C139 N138 C139 114.5(12) 6_556 .
C139 N138 C143 122.9(9) 6_556 6_556
C139 N138 C143 96.0(9) . 6_556
C139 N138 C143 96.0(9) 6_556 .
C139 N138 C143 122.9(9) . .
C143 N138 C143 106.4(14) 6_556 .
C140 C139 N138 98.5(9) . .
C140 C139 H13A 112.1 . .
N138 C139 H13A 112.1 . .
C140 C139 H13B 112.1 . .
N138 C139 H13B 112.1 . .
H13A C139 H13B 109.7 . .
C139 C140 C141 113.6(10) . .
C139 C140 H14A 108.9 . .
C141 C140 H14A 108.9 . .
C139 C140 H14B 108.9 . .
C141 C140 H14B 108.9 . .
H14A C140 H14B 107.7 . .
C142 C141 C140 134.3(13) . .
C142 C141 H14C 103.6 . .
C140 C141 H14C 103.6 . .
C142 C141 H14D 103.6 . .
C140 C141 H14D 103.6 . .
H14C C141 H14D 105.3 . .
C141 C142 H14E 109.5 . .
C141 C142 H14F 109.5 . .
H14E C142 H14F 109.5 . .
C141 C142 H14G 109.5 . .
H14E C142 H14G 109.5 . .
H14F C142 H14G 109.5 . .
C144 C143 N138 115.4(11) . .
C144 C143 H14H 108.4 . .
N138 C143 H14H 108.4 . .
C144 C143 H14I 108.4 . .
N138 C143 H14I 108.4 . .
H14H C143 H14I 107.5 . .
C145 C144 C143 113.4(14) . .
C145 C144 H14J 108.9 . .
C143 C144 H14J 108.9 . .
C145 C144 H14K 108.9 . .
C143 C144 H14K 108.9 . .
H14J C144 H14K 107.7 . .
C146 C145 C144 108.5(18) . .
C146 C145 H14L 110.0 . .
C144 C145 H14L 110.0 . .
C146 C145 H14M 110.0 . .
C144 C145 H14M 110.0 . .
H14L C145 H14M 108.4 . .
C145 C146 H14N 109.5 . .
C145 C146 H14O 109.5 . .
H14N C146 H14O 109.5 . .
C145 C146 H14P 109.5 . .
H14N C146 H14P 109.5 . .
H14O C146 H14P 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O2 1.463(5) .
P1 O3 1.465(5) .
P1 O1 1.539(4) .
P1 O4 1.640(5) .
P2 O7 1.490(4) .
P2 O6 1.503(4) .
P2 O5 1.563(5) .
P2 O4 1.575(5) .
O1 H1O 0.87(3) .
O5 H5O 0.86(3) .
O13 C13 1.407(16) .
O28 C28 1.240(8) .
N1 C5 1.365(8) .
N1 N2 1.384(7) .
N1 C29 1.455(9) .
N2 N3 1.291(9) .
N3 C4 1.350(9) .
N7 C8 1.318(10) .
N7 C6 1.331(10) .
N12 C13 1.247(12) .
N12 C8 1.423(11) .
N12 H12 0.8800 .
N16 C20 1.328(12) .
N16 N17 1.392(10) .
N16 C14 1.469(12) .
N17 N18 1.405(13) .
N18 C19 1.281(12) .
N22 C23 1.329(10) .
N22 C21 1.419(13) .
N27 C28 1.338(9) .
N27 C23 1.393(9) .
N27 H27 0.8800 .
C4 C5 1.311(9) .
C4 C6 1.509(11) .
C5 H5 0.9500 .
C6 C11 1.377(13) .
C8 C9 1.356(14) .
C9 C10 1.304(18) .
C9 H9 0.9500 .
C10 C11 1.334(16) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C13 C14 1.464(16) .
C14 C15 1.52(2) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C19 C20 1.399(12) .
C19 C21 1.434(16) .
C20 H20 0.9500 .
C21 C26 1.377(13) .
C23 C24 1.373(10) .
C24 C25 1.529(15) .
C24 H24 0.9500 .
C25 C26 1.389(15) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C28 C29 1.491(11) 6_556
C29 C30 1.515(11) .
C29 H29 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
O73 C73 1.134(12) .
O88 C88 1.38(2) .
N61 C65 1.4200 .
N61 N62 1.4200 .
N61 C89 1.471(18) 6_556
N62 N63 1.4200 .
N63 C64 1.4200 .
C64 C66 1.406(12) .
C64 C65 1.4200 .
C65 H65 0.9500 .
C66 N67 1.3900 .
C66 C71 1.3900 .
N67 C68 1.3900 .
C68 N72 1.364(13) .
C68 C69 1.3900 .
C69 C70 1.3900 .
C69 H69 0.9500 .
C70 C71 1.3900 .
C70 H70 0.9500 .
C71 H71 0.9500 .
N72 C73 1.381(18) .
N72 H72 0.8800 .
N76 C74 1.361(17) .
N76 N77 1.415(16) .
N76 C80 1.423(16) .
N77 N78 1.578(19) .
N78 C79 1.253(14) .
C81 C79 1.258(14) .
C81 N82 1.3900 .
C81 C86 1.3900 .
N82 C83 1.3900 .
C83 C84 1.3900 .
C83 N87 1.413(13) .
C84 C85 1.3900 .
C84 H84 0.9500 .
C85 C86 1.3900 .
C85 H85 0.9500 .
C86 H86 0.9500 .
N87 C88 1.366(19) .
N87 H87 0.8800 .
C73 C74 1.56(2) .
C74 C75 1.481(17) .
C74 H74 1.0000 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C79 C80 1.484(16) .
C80 H80 0.9500 .
C88 C89 1.42(2) .
C89 C90 1.55(2) .
C89 H89 1.0000 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
N121 C126 1.482(10) 6_556
N121 C126 1.482(10) .
N121 C122 1.529(8) .
N121 C122 1.529(8) 6_556
C122 C123 1.529(10) .
C122 H12A 0.9900 .
C122 H12B 0.9900 .
C123 C124 1.534(12) .
C123 H12C 0.9900 .
C123 H12D 0.9900 .
C124 C125 1.511(11) .
C124 H12E 0.9900 .
C124 H12F 0.9900 .
C125 H12G 0.9800 .
C125 H12H 0.9800 .
C125 H12I 0.9800 .
C126 C127 1.466(16) .
C126 H12J 0.9900 .
C126 H12K 0.9900 .
C127 C128 1.509(16) .
C127 H12L 0.9900 .
C127 H12M 0.9900 .
C128 C129 1.538(17) .
C128 H12N 0.9900 .
C128 H12O 0.9900 .
C129 H12P 0.9800 .
C129 H12Q 0.9800 .
C129 H12R 0.9800 .
N138 C139 1.547(15) 6_556
N138 C139 1.547(15) .
N138 C143 1.578(13) 6_556
N138 C143 1.578(13) .
C139 C140 1.470(15) .
C139 H13A 0.9900 .
C139 H13B 0.9900 .
C140 C141 1.545(13) .
C140 H14A 0.9900 .
C140 H14B 0.9900 .
C141 C142 1.426(13) .
C141 H14C 0.9900 .
C141 H14D 0.9900 .
C142 H14E 0.9800 .
C142 H14F 0.9800 .
C142 H14G 0.9800 .
C143 C144 1.504(16) .
C143 H14H 0.9900 .
C143 H14I 0.9900 .
C144 C145 1.504(17) .
C144 H14J 0.9900 .
C144 H14K 0.9900 .
C145 C146 1.474(18) .
C145 H14L 0.9900 .
C145 H14M 0.9900 .
C146 H14N 0.9800 .
C146 H14O 0.9800 .
C146 H14P 0.9800 .
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
O1 H1O O7 0.87(3) 1.70(4) 2.550(6) 165(9) 6_556
O5 H5O O3 0.86(3) 1.69(4) 2.534(7) 166(11) 6_556
N12 H12 O2 0.88 1.93 2.814(9) 178.1 6_556
N27 H27 O6 0.88 1.89 2.761(7) 168.5 .
N72 H72 O2 0.88 2.07 2.837(11) 145.8 .
N87 H87 O5 0.88 2.64 3.334(12) 136.3 .
N87 H87 O6 0.88 1.99 2.834(12) 160.4 .
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_4
O7 P2 O4 P1 55.4(5) . .
O6 P2 O4 P1 -178.5(4) . .
O5 P2 O4 P1 -65.3(5) . .
O2 P1 O4 P2 -176.2(4) . .
O3 P1 O4 P2 57.2(5) . .
O1 P1 O4 P2 -62.8(5) . .
C5 N1 N2 N3 -6.2(8) . .
C29 N1 N2 N3 172.3(6) . .
N1 N2 N3 C4 4.9(8) . .
C20 N16 N17 N18 -4.5(13) . .
C14 N16 N17 N18 177.4(11) . .
N16 N17 N18 C19 4.7(15) . .
N2 N3 C4 C5 -1.9(8) . .
N2 N3 C4 C6 172.7(7) . .
N3 C4 C5 N1 -2.0(8) . .
C6 C4 C5 N1 -176.5(7) . .
N2 N1 C5 C4 4.9(7) . .
C29 N1 C5 C4 -173.5(7) . .
C8 N7 C6 C11 -3.3(14) . .
C8 N7 C6 C4 -175.4(8) . .
C5 C4 C6 N7 16.2(12) . .
N3 C4 C6 N7 -157.7(7) . .
C5 C4 C6 C11 -155.5(10) . .
N3 C4 C6 C11 30.6(13) . .
C6 N7 C8 C9 -4.3(16) . .
C6 N7 C8 N12 -173.9(8) . .
C13 N12 C8 N7 178.0(11) . .
C13 N12 C8 C9 9(2) . .
N7 C8 C9 C10 11(2) . .
N12 C8 C9 C10 178.8(15) . .
C8 C9 C10 C11 -10(3) . .
C9 C10 C11 C6 3(3) . .
N7 C6 C11 C10 4.1(19) . .
C4 C6 C11 C10 175.3(12) . .
C8 N12 C13 O13 5(2) . .
C8 N12 C13 C14 -175.4(11) . .
N12 C13 C14 N16 -141.0(12) . .
O13 C13 C14 N16 38.5(17) . .
N12 C13 C14 C15 92.6(15) . .
O13 C13 C14 C15 -87.9(15) . .
C20 N16 C14 C13 105.6(14) . .
N17 N16 C14 C13 -76.6(14) . .
C20 N16 C14 C15 -136.9(14) . .
N17 N16 C14 C15 40.9(17) . .
N17 N18 C19 C20 -3.5(17) . .
N17 N18 C19 C21 168.5(13) . .
N17 N16 C20 C19 2.6(13) . .
C14 N16 C20 C19 -179.6(12) . .
N18 C19 C20 N16 0.6(15) . .
C21 C19 C20 N16 -170.8(13) . .
C23 N22 C21 C26 1.6(18) . .
C23 N22 C21 C19 174.8(11) . .
N18 C19 C21 C26 3(2) . .
C20 C19 C21 C26 173.2(13) . .
N18 C19 C21 N22 -170.6(13) . .
C20 C19 C21 N22 0(2) . .
C21 N22 C23 C24 -0.6(14) . .
C21 N22 C23 N27 -176.7(9) . .
C28 N27 C23 N22 176.0(7) . .
C28 N27 C23 C24 -0.2(13) . .
N22 C23 C24 C25 -0.4(15) . .
N27 C23 C24 C25 175.3(8) . .
C23 C24 C25 C26 0.4(15) . .
N22 C21 C26 C25 -2(2) . .
C19 C21 C26 C25 -174.7(13) . .
C24 C25 C26 C21 0.5(19) . .
C23 N27 C28 O28 0.7(11) . .
C23 N27 C28 C29 177.8(6) . 6_556
C5 N1 C29 C28 98.1(7) . 6_556
N2 N1 C29 C28 -80.1(7) . 6_556
C5 N1 C29 C30 -142.6(7) . .
N2 N1 C29 C30 39.2(9) . .
C65 N61 N62 N63 0.0 . .
C89 N61 N62 N63 -177.6(9) 6_556 .
N61 N62 N63 C64 0.0 . .
N62 N63 C64 C66 -177.4(16) . .
N62 N63 C64 C65 0.0 . .
N62 N61 C65 C64 0.0 . .
C89 N61 C65 C64 176.8(12) 6_556 .
C66 C64 C65 N61 177.0(18) . .
N63 C64 C65 N61 0.0 . .
C65 C64 C66 N67 21.5(18) . .
N63 C64 C66 N67 -161.8(10) . .
C65 C64 C66 C71 -164.9(9) . .
N63 C64 C66 C71 11.8(18) . .
C71 C66 N67 C68 0.0 . .
C64 C66 N67 C68 174.0(14) . .
C66 N67 C68 N72 160.5(14) . .
C66 N67 C68 C69 0.0 . .
N72 C68 C69 C70 -159.3(14) . .
N67 C68 C69 C70 0.0 . .
C68 C69 C70 C71 0.0 . .
C69 C70 C71 C66 0.0 . .
N67 C66 C71 C70 0.0 . .
C64 C66 C71 C70 -173.2(16) . .
C69 C68 N72 C73 -43(2) . .
N67 C68 N72 C73 156.9(15) . .
C74 N76 N77 N78 -176.1(12) . .
C80 N76 N77 N78 6.0(11) . .
N76 N77 N78 C79 -9.9(13) . .
C79 C81 N82 C83 -178.7(7) . .
C86 C81 N82 C83 0.0 . .
C81 N82 C83 C84 0.0 . .
C81 N82 C83 N87 -179.4(8) . .
N82 C83 C84 C85 0.0 . .
N87 C83 C84 C85 179.4(9) . .
C83 C84 C85 C86 0.0 . .
C84 C85 C86 C81 0.0 . .
C79 C81 C86 C85 178.5(9) . .
N82 C81 C86 C85 0.0 . .
N82 C83 N87 C88 162.4(15) . .
C84 C83 N87 C88 -17(2) . .
C68 N72 C73 O73 8(3) . .
C68 N72 C73 C74 -178.1(16) . .
N77 N76 C74 C75 48.2(17) . .
C80 N76 C74 C75 -134.4(11) . .
N77 N76 C74 C73 -67.7(17) . .
C80 N76 C74 C73 109.7(12) . .
O73 C73 C74 N76 98(2) . .
N72 C73 C74 N76 -75.9(18) . .
O73 C73 C74 C75 -25(3) . .
N72 C73 C74 C75 160.6(16) . .
N77 N78 C79 C81 -176.0(9) . .
N77 N78 C79 C80 9.0(12) . .
N82 C81 C79 N78 -155.9(8) . .
C86 C81 C79 N78 25.5(13) . .
N82 C81 C79 C80 17.6(14) . .
C86 C81 C79 C80 -161.0(9) . .
C74 N76 C80 C79 -178.8(12) . .
N77 N76 C80 C79 -0.8(10) . .
N78 C79 C80 N76 -6.0(12) . .
C81 C79 C80 N76 -179.6(11) . .
C83 N87 C88 O88 19(4) . .
C83 N87 C88 C89 -170.6(15) . .
N87 C88 C89 N61 -121.2(15) . 6_556
O88 C88 C89 N61 53.3(18) . 6_556
N87 C88 C89 C90 126.5(18) . .
O88 C88 C89 C90 -59(2) . .
C126 N121 C122 C123 -52.1(11) 6_556 .
C126 N121 C122 C123 61.9(10) . .
C122 N121 C122 C123 -173.5(10) 6_556 .
N121 C122 C123 C124 -171.0(8) . .
C122 C123 C124 C125 -178.2(9) . .
C126 N121 C126 C127 175.6(14) 6_556 .
C122 N121 C126 C127 53.6(12) . .
C122 N121 C126 C127 -66.1(13) 6_556 .
N121 C126 C127 C128 177.6(13) . .
C126 C127 C128 C129 104(2) . .
C139 N138 C139 C140 119.3(11) 6_556 .
C143 N138 C139 C140 -110.3(11) 6_556 .
C143 N138 C139 C140 3.7(15) . .
N138 C139 C140 C141 -179.2(10) . .
C139 C140 C141 C142 -134.4(19) . .
C139 N138 C143 C144 -52.9(16) 6_556 .
C139 N138 C143 C144 71.5(18) . .
C143 N138 C143 C144 -179.8(19) 6_556 .
N138 C143 C144 C145 -139.7(16) . .
C143 C144 C145 C146 -77(2) . .
