#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:06:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179231 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/51/4315135.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_4315135
loop_
_publ_author_name
'Margaret-Jane Crawford'
'Arkady Ellern'
'Konstantin Karaghiosoff'
'Franz Martin'
'Peter Mayer'
_publ_contact_author_address
;
Department Chemie
Ludwig-Maximilians Universität
Butenandtstraße 5-13 (Haus D)
D-81377 München
Bundesrepublik Deutschland
;
_publ_contact_author_email       mjc@cup.uni-muenchen.de
_publ_contact_author_fax         +49-89-2180-77492
_publ_contact_author_name        'M.-J. Crawford'
_publ_section_title
;
 First Actinide Complexes of the Nitrogen-Containing Ligands Dinitramide
 (N(NO2)2-), 4,5-Dicyano-1,2,3-triazolate (C4N5-), and Dicyanamide
 (N(CN)2-)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2674
_journal_page_last               2683
_journal_paper_doi               10.1021/ic901820b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'U O2, 3(P O C18 H15), 2(C4 N5)'
_chemical_formula_sum            'C62 H45 N10 O5 P3 U'
_chemical_formula_weight         1341.035
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Mayer, P.'
_audit_block_code                UO2_C4N5_POPh3_jn457_klapoetke
_audit_creation_date             31-Oct-05
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             10-Aug-09
_cell_angle_alpha                90.00
_cell_angle_beta                 111.4449(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.9970(2)
_cell_length_b                   31.9500(3)
_cell_length_c                   20.1133(2)
_cell_measurement_reflns_used    22494
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.134
_cell_volume                     11362.7(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       phi/omega-scan
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0491846
_diffrn_orient_matrix_UB_12      -0.0042501
_diffrn_orient_matrix_UB_13      0.0066113
_diffrn_orient_matrix_UB_21      -0.0270734
_diffrn_orient_matrix_UB_22      0.0146042
_diffrn_orient_matrix_UB_23      -0.0463254
_diffrn_orient_matrix_UB_31      -0.0068121
_diffrn_orient_matrix_UB_32      -0.0273546
_diffrn_orient_matrix_UB_33      -0.0257596
_diffrn_radiation_collimation    0.25
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_sigmaI/netI    0.1212
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43753
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         3.15
_diffrn_source_current           45.00
_diffrn_source_power             2.250
_diffrn_source_type              'FR 591 generator'
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    3.001
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.56785(3)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5312
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1459
_refine_ls_number_reflns         22368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0129P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                13639
_reflns_number_total             22368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901820b_si_002_3.cif
_cod_data_source_block           jn457
_cod_original_cell_volume        11362.69(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4315135
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.250329(10) 0.357420(5) 0.762651(9) 0.02191(6) Uani 1 1 d . . .
U2 U 0.265220(10) 0.379376(5) 0.269914(9) 0.02099(5) Uani 1 1 d . . .
P1 P 0.13704(7) 0.27396(4) 0.64009(6) 0.0242(3) Uani 1 1 d . . .
P2 P 0.44879(7) 0.38293(4) 0.89890(6) 0.0238(3) Uani 1 1 d . . .
P3 P 0.10501(7) 0.42771(4) 0.62448(6) 0.0251(3) Uani 1 1 d . . .
P4 P 0.10789(7) 0.44369(4) 0.13279(6) 0.0255(3) Uani 1 1 d . . .
P5 P 0.46077(7) 0.38723(4) 0.41557(6) 0.0272(3) Uani 1 1 d . . .
P6 P 0.13494(7) 0.29160(4) 0.16829(7) 0.0264(3) Uani 1 1 d . . .
O1 O 0.29620(15) 0.34753(9) 0.70245(14) 0.0287(8) Uani 1 1 d . . .
O2 O 0.20456(16) 0.36749(9) 0.82307(14) 0.0273(8) Uani 1 1 d . . .
O3 O 0.16117(15) 0.30372(8) 0.70281(14) 0.0224(8) Uani 1 1 d . . .
O4 O 0.37380(16) 0.36642(9) 0.84765(14) 0.0275(8) Uani 1 1 d . . .
O5 O 0.15448(15) 0.39478(9) 0.67351(14) 0.0287(8) Uani 1 1 d . . .
O6 O 0.30761(16) 0.37713(9) 0.20524(14) 0.0285(8) Uani 1 1 d . . .
O7 O 0.22331(16) 0.38249(9) 0.33460(14) 0.0262(8) Uani 1 1 d . . .
O8 O 0.15674(15) 0.41350(9) 0.18796(14) 0.0284(8) Uani 1 1 d . . .
O9 O 0.38093(16) 0.39195(9) 0.36286(14) 0.0290(8) Uani 1 1 d . . .
O10 O 0.18102(16) 0.32424(9) 0.21989(14) 0.0280(8) Uani 1 1 d . . .
N1 N 0.2528(2) 0.27691(12) 0.87935(19) 0.0280(10) Uani 1 1 d . . .
N2 N 0.2879(2) 0.28965(12) 0.83528(19) 0.0275(10) Uani 1 1 d . . .
N3 N 0.3389(2) 0.26176(12) 0.83125(19) 0.0285(10) Uani 1 1 d . . .
N4 N 0.4152(2) 0.16274(14) 0.8924(2) 0.0527(14) Uani 1 1 d . . .
N5 N 0.2451(2) 0.19514(15) 0.9926(2) 0.0584(15) Uani 1 1 d . . .
N6 N 0.2897(2) 0.45380(12) 0.83932(19) 0.0265(10) Uani 1 1 d . . .
N7 N 0.2832(2) 0.43520(12) 0.7769(2) 0.0283(10) Uani 1 1 d . . .
N8 N 0.2943(2) 0.46135(12) 0.73017(19) 0.0294(10) Uani 1 1 d . . .
N9 N 0.3343(3) 0.56674(15) 0.7076(3) 0.0690(16) Uani 1 1 d . . .
N10 N 0.3206(3) 0.55018(14) 0.9276(2) 0.0540(14) Uani 1 1 d . . .
N11 N 0.3054(2) 0.48111(13) 0.2349(2) 0.0307(10) Uani 1 1 d . . .
N12 N 0.2877(2) 0.45715(12) 0.2807(2) 0.0295(10) Uani 1 1 d . . .
N13 N 0.2790(2) 0.47952(12) 0.3336(2) 0.0292(10) Uani 1 1 d . . .
N14 N 0.2887(2) 0.57969(13) 0.4044(2) 0.0475(13) Uani 1 1 d . . .
N15 N 0.3333(3) 0.58406(15) 0.1934(3) 0.0702(16) Uani 1 1 d . . .
N16 N 0.3216(2) 0.29198(12) 0.3747(2) 0.0300(10) Uani 1 1 d . . .
N17 N 0.3267(2) 0.30946(12) 0.3164(2) 0.0291(10) Uani 1 1 d . . .
N18 N 0.3571(2) 0.28366(12) 0.28138(19) 0.0289(10) Uani 1 1 d . . .
N19 N 0.4343(3) 0.18445(14) 0.2850(2) 0.0518(14) Uani 1 1 d . . .
N20 N 0.3517(3) 0.20006(16) 0.4736(3) 0.0644(16) Uani 1 1 d . . .
C1 C 0.1823(2) 0.22370(14) 0.6624(2) 0.0236(12) Uani 1 1 d . . .
C2 C 0.1942(3) 0.19769(16) 0.6125(3) 0.0377(14) Uani 1 1 d . . .
H2 H 0.1859 0.2079 0.5659 0.045 Uiso 1 1 calc R . .
C3 C 0.2184(3) 0.15670(17) 0.6305(3) 0.0468(15) Uani 1 1 d . . .
H3 H 0.2278 0.1392 0.5965 0.056 Uiso 1 1 calc R . .
C4 C 0.2286(3) 0.14167(16) 0.6968(3) 0.0463(15) Uani 1 1 d . . .
H4 H 0.2443 0.1135 0.7085 0.056 Uiso 1 1 calc R . .
C5 C 0.2164(3) 0.16672(17) 0.7464(3) 0.0442(15) Uani 1 1 d . . .
H5 H 0.2239 0.1561 0.7926 0.053 Uiso 1 1 calc R . .
C6 C 0.1931(3) 0.20776(15) 0.7294(3) 0.0332(13) Uani 1 1 d . . .
H6 H 0.1845 0.2251 0.7640 0.040 Uiso 1 1 calc R . .
C7 C 0.0386(2) 0.26007(13) 0.6131(2) 0.0197(11) Uani 1 1 d . . .
C8 C 0.0005(3) 0.26686(14) 0.6589(2) 0.0312(13) Uani 1 1 d . . .
H8 H 0.0233 0.2826 0.7014 0.037 Uiso 1 1 calc R . .
C9 C -0.0721(3) 0.25020(17) 0.6415(3) 0.0459(15) Uani 1 1 d . . .
H9 H -0.0988 0.2544 0.6727 0.055 Uiso 1 1 calc R . .
C10 C -0.1048(3) 0.22785(16) 0.5799(3) 0.0406(14) Uani 1 1 d . . .
H10 H -0.1542 0.2167 0.5685 0.049 Uiso 1 1 calc R . .
C11 C -0.0665(3) 0.22132(14) 0.5340(3) 0.0352(14) Uani 1 1 d . . .
H11 H -0.0898 0.2059 0.4911 0.042 Uiso 1 1 calc R . .
C12 C 0.0052(3) 0.23713(14) 0.5506(2) 0.0274(12) Uani 1 1 d . . .
H12 H 0.0319 0.2324 0.5195 0.033 Uiso 1 1 calc R . .
C13 C 0.1532(3) 0.29347(14) 0.5638(2) 0.0274(12) Uani 1 1 d . . .
C14 C 0.0963(3) 0.31498(14) 0.5098(2) 0.0343(13) Uani 1 1 d . . .
H14 H 0.0482 0.3190 0.5132 0.041 Uiso 1 1 calc R . .
C15 C 0.1103(3) 0.33037(15) 0.4516(3) 0.0452(16) Uani 1 1 d . . .
H15 H 0.0721 0.3453 0.4152 0.054 Uiso 1 1 calc R . .
C16 C 0.1802(4) 0.32402(18) 0.4467(3) 0.0533(18) Uani 1 1 d . . .
H16 H 0.1892 0.3338 0.4060 0.064 Uiso 1 1 calc R . .
C17 C 0.2368(3) 0.30366(17) 0.5002(3) 0.0518(17) Uani 1 1 d . . .
H17 H 0.2850 0.3001 0.4968 0.062 Uiso 1 1 calc R . .
C18 C 0.2238(3) 0.28860(15) 0.5581(3) 0.0362(14) Uani 1 1 d . . .
H18 H 0.2632 0.2746 0.5950 0.043 Uiso 1 1 calc R . .
C19 C 0.4481(3) 0.38498(14) 0.9879(2) 0.0254(12) Uani 1 1 d . . .
C20 C 0.3786(3) 0.38631(13) 0.9968(2) 0.0264(12) Uani 1 1 d . . .
H20 H 0.3330 0.3883 0.9562 0.032 Uiso 1 1 calc R . .
C21 C 0.3762(3) 0.38476(14) 1.0649(2) 0.0325(13) Uani 1 1 d . . .
H21 H 0.3287 0.3857 1.0707 0.039 Uiso 1 1 calc R . .
C22 C 0.4412(3) 0.38182(15) 1.1237(3) 0.0390(14) Uani 1 1 d . . .
H22 H 0.4390 0.3801 1.1701 0.047 Uiso 1 1 calc R . .
C23 C 0.5102(3) 0.38131(15) 1.1153(3) 0.0407(14) Uani 1 1 d . . .
H23 H 0.5555 0.3802 1.1563 0.049 Uiso 1 1 calc R . .
C24 C 0.5141(3) 0.38240(15) 1.0477(2) 0.0351(13) Uani 1 1 d . . .
H24 H 0.5618 0.3814 1.0424 0.042 Uiso 1 1 calc R . .
C25 C 0.5249(3) 0.34892(15) 0.9008(2) 0.0244(12) Uani 1 1 d . . .
C26 C 0.5099(3) 0.30778(16) 0.8796(2) 0.0335(13) Uani 1 1 d . . .
H26 H 0.4592 0.2980 0.8618 0.040 Uiso 1 1 calc R . .
C27 C 0.5684(3) 0.28044(15) 0.8840(2) 0.0362(14) Uani 1 1 d . . .
H27 H 0.5578 0.2521 0.8697 0.043 Uiso 1 1 calc R . .
C28 C 0.6417(3) 0.29477(16) 0.9093(2) 0.0355(13) Uani 1 1 d . . .
H28 H 0.6819 0.2760 0.9134 0.043 Uiso 1 1 calc R . .
C29 C 0.6574(3) 0.33594(17) 0.9287(2) 0.0378(14) Uani 1 1 d . . .
H29 H 0.7082 0.3456 0.9453 0.045 Uiso 1 1 calc R . .
C30 C 0.5993(3) 0.36355(15) 0.9241(2) 0.0289(12) Uani 1 1 d . . .
H30 H 0.6101 0.3921 0.9367 0.035 Uiso 1 1 calc R . .
C31 C 0.4740(2) 0.43316(14) 0.8747(2) 0.0261(12) Uani 1 1 d . . .
C32 C 0.4693(3) 0.43842(15) 0.8046(3) 0.0358(13) Uani 1 1 d . . .
H32 H 0.4482 0.4169 0.7705 0.043 Uiso 1 1 calc R . .
C33 C 0.4953(3) 0.47470(18) 0.7844(3) 0.0456(15) Uani 1 1 d . . .
H33 H 0.4909 0.4783 0.7362 0.055 Uiso 1 1 calc R . .
C34 C 0.5275(3) 0.50570(16) 0.8336(3) 0.0461(15) Uani 1 1 d . . .
H34 H 0.5464 0.5303 0.8195 0.055 Uiso 1 1 calc R . .
C35 C 0.5325(3) 0.50108(16) 0.9029(3) 0.0485(16) Uani 1 1 d . . .
H35 H 0.5542 0.5227 0.9367 0.058 Uiso 1 1 calc R . .
C36 C 0.5058(3) 0.46471(15) 0.9242(3) 0.0374(14) Uani 1 1 d . . .
H36 H 0.5094 0.4615 0.9723 0.045 Uiso 1 1 calc R . .
C37 C 0.0066(2) 0.41451(15) 0.5982(2) 0.0246(12) Uani 1 1 d . . .
C38 C -0.0141(3) 0.37388(16) 0.6075(3) 0.0385(14) Uani 1 1 d . . .
H38 H 0.0237 0.3536 0.6302 0.046 Uiso 1 1 calc R . .
C39 C -0.0892(3) 0.36293(17) 0.5838(3) 0.0526(16) Uani 1 1 d . . .
H39 H -0.1029 0.3349 0.5891 0.063 Uiso 1 1 calc R . .
C40 C -0.1451(3) 0.39230(18) 0.5523(3) 0.0458(15) Uani 1 1 d . . .
H40 H -0.1970 0.3846 0.5361 0.055 Uiso 1 1 calc R . .
C41 C -0.1247(3) 0.43264(17) 0.5449(2) 0.0399(14) Uani 1 1 d . . .
H41 H -0.1630 0.4529 0.5236 0.048 Uiso 1 1 calc R . .
C42 C -0.0495(3) 0.44445(15) 0.5677(2) 0.0329(13) Uani 1 1 d . . .
H42 H -0.0362 0.4726 0.5626 0.039 Uiso 1 1 calc R . .
C43 C 0.1254(3) 0.43422(13) 0.5442(2) 0.0258(12) Uani 1 1 d . . .
C44 C 0.0695(3) 0.43554(15) 0.4775(3) 0.0377(14) Uani 1 1 d . . .
H44 H 0.0183 0.4316 0.4726 0.045 Uiso 1 1 calc R . .
C45 C 0.0872(3) 0.44255(16) 0.4176(2) 0.0395(14) Uani 1 1 d . . .
H45 H 0.0481 0.4445 0.3719 0.047 Uiso 1 1 calc R . .
C46 C 0.1606(3) 0.44669(14) 0.4243(3) 0.0354(13) Uani 1 1 d . . .
H46 H 0.1729 0.4511 0.3830 0.042 Uiso 1 1 calc R . .
C47 C 0.2167(3) 0.44455(16) 0.4901(3) 0.0438(15) Uani 1 1 d . . .
H47 H 0.2680 0.4473 0.4941 0.053 Uiso 1 1 calc R . .
C48 C 0.2006(3) 0.43854(15) 0.5502(3) 0.0386(14) Uani 1 1 d . . .
H48 H 0.2402 0.4373 0.5957 0.046 Uiso 1 1 calc R . .
C49 C 0.1134(2) 0.47779(14) 0.6664(2) 0.0241(12) Uani 1 1 d . . .
C50 C 0.1058(3) 0.47995(16) 0.7331(3) 0.0373(14) Uani 1 1 d . . .
H50 H 0.1004 0.4549 0.7562 0.045 Uiso 1 1 calc R . .
C51 C 0.1061(3) 0.51815(19) 0.7660(3) 0.0483(16) Uani 1 1 d . . .
H51 H 0.0999 0.5193 0.8107 0.058 Uiso 1 1 calc R . .
C52 C 0.1154(3) 0.55446(18) 0.7332(3) 0.0510(17) Uani 1 1 d . . .
H52 H 0.1159 0.5807 0.7556 0.061 Uiso 1 1 calc R . .
C53 C 0.1241(3) 0.55297(16) 0.6680(3) 0.0425(15) Uani 1 1 d . . .
H53 H 0.1309 0.5781 0.6458 0.051 Uiso 1 1 calc R . .
C54 C 0.1229(2) 0.51468(16) 0.6347(2) 0.0320(13) Uani 1 1 d . . .
H54 H 0.1288 0.5139 0.5898 0.038 Uiso 1 1 calc R . .
C55 C 0.3360(3) 0.22982(15) 0.8744(2) 0.0250(12) Uani 1 1 d . . .
C56 C 0.2825(3) 0.23976(15) 0.9040(2) 0.0279(12) Uani 1 1 d . . .
C57 C 0.3803(3) 0.19289(17) 0.8840(3) 0.0361(14) Uani 1 1 d . . .
C58 C 0.2605(3) 0.21504(16) 0.9530(3) 0.0365(14) Uani 1 1 d . . .
C59 C 0.3082(3) 0.49886(15) 0.7637(3) 0.0280(13) Uani 1 1 d . . .
C60 C 0.3058(3) 0.49384(16) 0.8304(3) 0.0289(13) Uani 1 1 d . . .
C61 C 0.3235(3) 0.53614(18) 0.7305(3) 0.0456(16) Uani 1 1 d . . .
C62 C 0.3144(3) 0.52495(17) 0.8856(3) 0.0361(14) Uani 1 1 d . . .
C63 C 0.1113(3) 0.49574(15) 0.1681(2) 0.0281(13) Uani 1 1 d . . .
C64 C 0.0940(3) 0.49998(16) 0.2293(3) 0.0355(14) Uani 1 1 d . . .
H64 H 0.0844 0.4758 0.2520 0.043 Uiso 1 1 calc R . .
C65 C 0.0909(3) 0.53900(19) 0.2571(3) 0.0456(15) Uani 1 1 d . . .
H65 H 0.0805 0.5415 0.2997 0.055 Uiso 1 1 calc R . .
C66 C 0.1029(3) 0.57436(18) 0.2234(3) 0.0496(16) Uani 1 1 d . . .
H66 H 0.0997 0.6012 0.2423 0.060 Uiso 1 1 calc R . .
C67 C 0.1193(3) 0.57082(16) 0.1627(3) 0.0470(16) Uani 1 1 d . . .
H67 H 0.1277 0.5952 0.1396 0.056 Uiso 1 1 calc R . .
C68 C 0.1238(3) 0.53144(16) 0.1350(2) 0.0336(13) Uani 1 1 d . . .
H68 H 0.1354 0.5290 0.0931 0.040 Uiso 1 1 calc R . .
C69 C 0.1328(3) 0.44523(14) 0.0549(2) 0.0263(12) Uani 1 1 d . . .
C70 C 0.2071(3) 0.45463(15) 0.0625(3) 0.0352(13) Uani 1 1 d . . .
H70 H 0.2434 0.4610 0.1084 0.042 Uiso 1 1 calc R . .
C71 C 0.2281(3) 0.45473(16) 0.0033(3) 0.0454(15) Uani 1 1 d . . .
H71 H 0.2787 0.4611 0.0086 0.054 Uiso 1 1 calc R . .
C72 C 0.1754(3) 0.44551(15) -0.0633(3) 0.0433(15) Uani 1 1 d . . .
H72 H 0.1900 0.4454 -0.1037 0.052 Uiso 1 1 calc R . .
C73 C 0.1023(3) 0.43649(15) -0.0716(3) 0.0421(15) Uani 1 1 d . . .
H73 H 0.0665 0.4304 -0.1178 0.051 Uiso 1 1 calc R . .
C74 C 0.0796(3) 0.43616(14) -0.0128(2) 0.0337(13) Uani 1 1 d . . .
H74 H 0.0288 0.4298 -0.0189 0.040 Uiso 1 1 calc R . .
C75 C 0.0097(2) 0.42902(14) 0.1050(2) 0.0222(11) Uani 1 1 d . . .
C76 C -0.0480(3) 0.45653(15) 0.0688(2) 0.0378(14) Uani 1 1 d . . .
H76 H -0.0361 0.4841 0.0588 0.045 Uiso 1 1 calc R . .
C77 C -0.1229(3) 0.44402(18) 0.0471(2) 0.0409(15) Uani 1 1 d . . .
H77 H -0.1623 0.4627 0.0213 0.049 Uiso 1 1 calc R . .
C78 C -0.1395(3) 0.40451(18) 0.0632(3) 0.0445(15) Uani 1 1 d . . .
H78 H -0.1908 0.3960 0.0491 0.053 Uiso 1 1 calc R . .
C79 C -0.0833(3) 0.37723(18) 0.0993(3) 0.0555(17) Uani 1 1 d . . .
H79 H -0.0955 0.3497 0.1095 0.067 Uiso 1 1 calc R . .
C80 C -0.0083(3) 0.38967(16) 0.1210(3) 0.0436(15) Uani 1 1 d . . .
H80 H 0.0307 0.3709 0.1470 0.052 Uiso 1 1 calc R . .
C81 C 0.5085(2) 0.34477(15) 0.3925(3) 0.0285(13) Uani 1 1 d . . .
C82 C 0.5181(3) 0.34715(17) 0.3269(3) 0.0454(15) Uani 1 1 d . . .
H82 H 0.5030 0.3717 0.2984 0.054 Uiso 1 1 calc R . .
C83 C 0.5495(3) 0.31387(18) 0.3032(3) 0.0500(16) Uani 1 1 d . . .
H83 H 0.5551 0.3153 0.2582 0.060 Uiso 1 1 calc R . .
C84 C 0.5724(3) 0.27887(17) 0.3449(3) 0.0448(15) Uani 1 1 d . . .
H84 H 0.5942 0.2561 0.3289 0.054 Uiso 1 1 calc R . .
C85 C 0.5639(3) 0.27671(16) 0.4102(3) 0.0414(15) Uani 1 1 d . . .
H85 H 0.5801 0.2524 0.4390 0.050 Uiso 1 1 calc R . .
C86 C 0.5323(3) 0.30950(15) 0.4335(3) 0.0345(13) Uani 1 1 d . . .
H86 H 0.5268 0.3077 0.4785 0.041 Uiso 1 1 calc R . .
C87 C 0.4612(3) 0.37848(14) 0.5042(2) 0.0285(12) Uani 1 1 d . . .
C88 C 0.3925(3) 0.37453(15) 0.5139(3) 0.0379(14) Uani 1 1 d . . .
H88 H 0.3460 0.3761 0.4743 0.045 Uiso 1 1 calc R . .
C89 C 0.3931(3) 0.36829(15) 0.5826(3) 0.0444(15) Uani 1 1 d . . .
H89 H 0.3467 0.3660 0.5900 0.053 Uiso 1 1 calc R . .
C90 C 0.4597(4) 0.36535(15) 0.6393(3) 0.0485(16) Uani 1 1 d . . .
H90 H 0.4590 0.3607 0.6857 0.058 Uiso 1 1 calc R . .
C91 C 0.5286(3) 0.36900(15) 0.6305(3) 0.0464(16) Uani 1 1 d . . .
H91 H 0.5748 0.3671 0.6704 0.056 Uiso 1 1 calc R . .
C92 C 0.5288(3) 0.37553(14) 0.5625(3) 0.0363(13) Uani 1 1 d . . .
H92 H 0.5755 0.3780 0.5556 0.044 Uiso 1 1 calc R . .
C93 C 0.5121(3) 0.43468(15) 0.4175(2) 0.0268(12) Uani 1 1 d . . .
C94 C 0.5879(3) 0.43562(17) 0.4275(3) 0.0456(15) Uani 1 1 d . . .
H94 H 0.6156 0.4103 0.4336 0.055 Uiso 1 1 calc R . .
C95 C 0.6238(3) 0.4739(2) 0.4285(3) 0.0574(17) Uani 1 1 d . . .
H95 H 0.6759 0.4747 0.4351 0.069 Uiso 1 1 calc R . .
C96 C 0.5833(4) 0.51010(19) 0.4201(3) 0.0552(18) Uani 1 1 d . . .
H96 H 0.6077 0.5362 0.4208 0.066 Uiso 1 1 calc R . .
C97 C 0.5091(4) 0.50954(17) 0.4107(3) 0.0536(17) Uani 1 1 d . . .
H97 H 0.4818 0.5350 0.4046 0.064 Uiso 1 1 calc R . .
C98 C 0.4730(3) 0.47191(16) 0.4099(2) 0.0404(15) Uani 1 1 d . . .
H98 H 0.4211 0.4717 0.4041 0.048 Uiso 1 1 calc R . .
C99 C 0.0476(3) 0.28427(15) 0.1815(2) 0.0299(13) Uani 1 1 d . . .
C100 C 0.0326(3) 0.30756(16) 0.2325(2) 0.0391(14) Uani 1 1 d . . .
H100 H 0.0672 0.3285 0.2587 0.047 Uiso 1 1 calc R . .
C101 C -0.0333(4) 0.3003(2) 0.2454(3) 0.0647(19) Uani 1 1 d . . .
H101 H -0.0438 0.3163 0.2804 0.078 Uiso 1 1 calc R . .
C102 C -0.0833(3) 0.2701(2) 0.2077(4) 0.065(2) Uani 1 1 d . . .
H102 H -0.1287 0.2658 0.2164 0.078 Uiso 1 1 calc R . .
C103 C -0.0692(3) 0.2465(2) 0.1584(4) 0.0646(19) Uani 1 1 d . . .
H103 H -0.1038 0.2253 0.1333 0.077 Uiso 1 1 calc R . .
C104 C -0.0038(3) 0.25335(16) 0.1443(3) 0.0489(16) Uani 1 1 d . . .
H104 H 0.0061 0.2369 0.1093 0.059 Uiso 1 1 calc R . .
C105 C 0.1776(2) 0.24070(14) 0.1842(2) 0.0252(12) Uani 1 1 d . . .
C106 C 0.1839(3) 0.22139(15) 0.2485(3) 0.0342(13) Uani 1 1 d . . .
H106 H 0.1669 0.2355 0.2814 0.041 Uiso 1 1 calc R . .
C107 C 0.2146(3) 0.18193(15) 0.2642(3) 0.0374(14) Uani 1 1 d . . .
H107 H 0.2201 0.1693 0.3086 0.045 Uiso 1 1 calc R . .
C108 C 0.2374(3) 0.16065(16) 0.2161(3) 0.0416(15) Uani 1 1 d . . .
H108 H 0.2575 0.1332 0.2267 0.050 Uiso 1 1 calc R . .
C109 C 0.2308(3) 0.17958(16) 0.1522(3) 0.0418(15) Uani 1 1 d . . .
H109 H 0.2469 0.1651 0.1191 0.050 Uiso 1 1 calc R . .
C110 C 0.2008(3) 0.21941(15) 0.1361(3) 0.0350(14) Uani 1 1 d . . .
H110 H 0.1962 0.2321 0.0920 0.042 Uiso 1 1 calc R . .
C111 C 0.1197(3) 0.30726(13) 0.0784(2) 0.0249(12) Uani 1 1 d . . .
C112 C 0.1830(3) 0.31504(14) 0.0612(3) 0.0331(13) Uani 1 1 d . . .
H112 H 0.2321 0.3116 0.0965 0.040 Uiso 1 1 calc R . .
C113 C 0.1749(3) 0.32759(14) -0.0061(3) 0.0424(14) Uani 1 1 d . . .
H113 H 0.2185 0.3318 -0.0179 0.051 Uiso 1 1 calc R . .
C114 C 0.1040(4) 0.33421(16) -0.0572(3) 0.0495(17) Uani 1 1 d . . .
H114 H 0.0987 0.3428 -0.1040 0.059 Uiso 1 1 calc R . .
C115 C 0.0406(3) 0.32830(16) -0.0397(3) 0.0459(15) Uani 1 1 d . . .
H115 H -0.0083 0.3337 -0.0743 0.055 Uiso 1 1 calc R . .
C116 C 0.0480(3) 0.31462(14) 0.0278(3) 0.0368(14) Uani 1 1 d . . .
H116 H 0.0044 0.3103 0.0395 0.044 Uiso 1 1 calc R . .
C117 C 0.2921(3) 0.51953(15) 0.3210(3) 0.0269(12) Uani 1 1 d . . .
C118 C 0.3084(3) 0.52034(15) 0.2594(3) 0.0276(12) Uani 1 1 d . . .
C119 C 0.2895(3) 0.55289(17) 0.3670(3) 0.0330(13) Uani 1 1 d . . .
C120 C 0.3233(3) 0.55558(17) 0.2224(3) 0.0418(15) Uani 1 1 d . . .
C121 C 0.3729(3) 0.24820(15) 0.3197(2) 0.0257(12) Uani 1 1 d . . .
C122 C 0.3510(3) 0.25354(15) 0.3778(3) 0.0279(12) Uani 1 1 d . . .
C123 C 0.4068(3) 0.21288(17) 0.2998(3) 0.0368(14) Uani 1 1 d . . .
C124 C 0.3513(3) 0.22416(17) 0.4313(3) 0.0384(14) Uani 1 1 d . . .
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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.005000
0 -1 0 0.010000
4 0 -1 0.050000
-5 0 -1 0.040000
0 0 1 0.050000
0 0 -1 0.050000
-13 1 15 0.060000
13 -1 -15 0.060000
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 U1 O2 179.80(15) . . ?
O1 U1 O5 90.39(11) . . ?
O2 U1 O5 89.63(12) . . ?
O1 U1 O4 84.80(11) . . ?
O2 U1 O4 95.07(11) . . ?
O5 U1 O4 140.79(10) . . ?
O1 U1 O3 87.87(11) . . ?
O2 U1 O3 92.33(11) . . ?
O5 U1 O3 76.92(9) . . ?
O4 U1 O3 141.41(9) . . ?
O1 U1 N7 95.17(13) . . ?
O2 U1 N7 84.65(13) . . ?
O5 U1 N7 71.46(10) . . ?
O4 U1 N7 70.29(10) . . ?
O3 U1 N7 148.23(10) . . ?
O1 U1 N2 97.79(13) . . ?
O2 U1 N2 82.30(13) . . ?
O5 U1 N2 146.84(11) . . ?
O4 U1 N2 72.20(10) . . ?
O3 U1 N2 71.38(10) . . ?
N7 U1 N2 138.82(11) . . ?
O7 U2 O6 179.06(13) . . ?
O7 U2 O9 86.93(11) . . ?
O6 U2 O9 92.71(12) . . ?
O7 U2 O10 86.43(11) . . ?
O6 U2 O10 94.40(12) . . ?
O9 U2 O10 139.95(10) . . ?
O7 U2 O8 88.56(11) . . ?
O6 U2 O8 91.20(11) . . ?
O9 U2 O8 142.79(10) . . ?
O10 U2 O8 76.40(9) . . ?
O7 U2 N12 89.37(13) . . ?
O6 U2 N12 89.70(13) . . ?
O9 U2 N12 71.45(10) . . ?
O10 U2 N12 147.80(10) . . ?
O8 U2 N12 71.58(10) . . ?
O7 U2 N17 92.79(13) . . ?
O6 U2 N17 87.92(13) . . ?
O9 U2 N17 71.66(10) . . ?
O10 U2 N17 69.28(10) . . ?
O8 U2 N17 145.49(10) . . ?
N12 U2 N17 142.87(11) . . ?
O3 P1 C13 113.77(19) . . ?
O3 P1 C1 112.46(19) . . ?
C13 P1 C1 108.1(2) . . ?
O3 P1 C7 111.78(19) . . ?
C13 P1 C7 108.2(2) . . ?
C1 P1 C7 101.8(2) . . ?
O4 P2 C31 113.87(19) . . ?
O4 P2 C19 110.1(2) . . ?
C31 P2 C19 109.8(2) . . ?
O4 P2 C25 110.7(2) . . ?
C31 P2 C25 104.7(2) . . ?
C19 P2 C25 107.5(2) . . ?
O5 P3 C49 112.85(19) . . ?
O5 P3 C37 111.1(2) . . ?
C49 P3 C37 104.6(2) . . ?
O5 P3 C43 112.2(2) . . ?
C49 P3 C43 107.9(2) . . ?
C37 P3 C43 107.7(2) . . ?
O8 P4 C69 111.86(19) . . ?
O8 P4 C63 112.16(19) . . ?
C69 P4 C63 109.7(2) . . ?
O8 P4 C75 110.54(19) . . ?
C69 P4 C75 108.0(2) . . ?
C63 P4 C75 104.2(2) . . ?
O9 P5 C81 111.69(19) . . ?
O9 P5 C93 109.23(19) . . ?
C81 P5 C93 108.9(2) . . ?
O9 P5 C87 110.5(2) . . ?
C81 P5 C87 108.7(2) . . ?
C93 P5 C87 107.7(2) . . ?
O10 P6 C99 109.0(2) . . ?
O10 P6 C105 113.21(19) . . ?
C99 P6 C105 103.8(2) . . ?
O10 P6 C111 109.92(19) . . ?
C99 P6 C111 111.6(2) . . ?
C105 P6 C111 109.2(2) . . ?
P1 O3 U1 144.20(17) . . ?
P2 O4 U1 166.64(18) . . ?
P3 O5 U1 166.12(17) . . ?
P4 O8 U2 161.31(18) . . ?
P5 O9 U2 162.55(18) . . ?
P6 O10 U2 161.75(18) . . ?
C56 N1 N2 105.6(4) . . ?
N3 N2 N1 112.3(4) . . ?
N3 N2 U1 125.7(3) . . ?
N1 N2 U1 121.8(3) . . ?
N2 N3 C55 105.2(4) . . ?
C60 N6 N7 104.1(4) . . ?
N8 N7 N6 113.3(4) . . ?
N8 N7 U1 128.8(3) . . ?
N6 N7 U1 117.9(3) . . ?
N7 N8 C59 104.8(4) . . ?
N12 N11 C118 105.7(4) . . ?
N11 N12 N13 112.2(4) . . ?
N11 N12 U2 125.8(3) . . ?
N13 N12 U2 121.9(3) . . ?
N12 N13 C117 105.7(4) . . ?
N17 N16 C122 105.2(4) . . ?
N16 N17 N18 112.8(4) . . ?
N16 N17 U2 121.5(3) . . ?
N18 N17 U2 125.1(3) . . ?
C121 N18 N17 105.4(4) . . ?
C6 C1 C2 118.7(5) . . ?
C6 C1 P1 117.3(4) . . ?
C2 C1 P1 123.0(4) . . ?
C1 C2 C3 120.2(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.6(5) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C12 120.5(4) . . ?
C8 C7 P1 120.0(3) . . ?
C12 C7 P1 118.8(3) . . ?
C7 C8 C9 118.9(5) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C18 C13 C14 118.9(4) . . ?
C18 C13 P1 120.3(4) . . ?
C14 C13 P1 120.8(4) . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.7(5) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C24 C19 C20 119.3(4) . . ?
C24 C19 P2 121.9(4) . . ?
C20 C19 P2 118.7(3) . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.5(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.9(5) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 119.6(5) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C30 119.5(4) . . ?
C26 C25 P2 119.7(4) . . ?
C30 C25 P2 120.8(4) . . ?
C25 C26 C27 120.6(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.3(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 119.4(5) . . ?
C29 C30 H30 120.3 . . ?
C25 C30 H30 120.3 . . ?
C32 C31 C36 119.2(4) . . ?
C32 C31 P2 117.4(4) . . ?
C36 C31 P2 123.0(4) . . ?
C33 C32 C31 120.3(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.1(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 119.7(5) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C42 119.5(4) . . ?
C38 C37 P3 119.6(4) . . ?
C42 C37 P3 120.9(4) . . ?
C39 C38 C37 120.0(5) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.8(5) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 119.1(5) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 121.3(5) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C37 119.2(5) . . ?
C41 C42 H42 120.4 . . ?
C37 C42 H42 120.4 . . ?
C44 C43 C48 119.0(4) . . ?
C44 C43 P3 122.3(4) . . ?
C48 C43 P3 118.8(4) . . ?
C43 C44 C45 120.5(5) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 119.9(5) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.0(5) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 121.1(5) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C43 119.4(5) . . ?
C47 C48 H48 120.3 . . ?
C43 C48 H48 120.3 . . ?
C54 C49 C50 118.4(4) . . ?
C54 C49 P3 123.3(4) . . ?
C50 C49 P3 118.2(4) . . ?
C51 C50 C49 121.0(5) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C52 C51 C50 119.5(5) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 120.4(5) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C54 120.1(5) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 C53 120.6(5) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
N3 C55 C56 108.1(4) . . ?
N3 C55 C57 123.6(5) . . ?
C56 C55 C57 128.3(5) . . ?
N1 C56 C55 108.7(4) . . ?
N1 C56 C58 123.7(5) . . ?
C55 C56 C58 127.5(5) . . ?
N4 C57 C55 178.8(6) . . ?
N5 C58 C56 178.2(6) . . ?
N8 C59 C60 108.3(4) . . ?
N8 C59 C61 122.3(5) . . ?
C60 C59 C61 129.3(5) . . ?
N6 C60 C59 109.5(4) . . ?
N6 C60 C62 121.1(5) . . ?
C59 C60 C62 129.3(5) . . ?
N9 C61 C59 175.6(6) . . ?
N10 C62 C60 178.2(6) . . ?
C68 C63 C64 118.9(4) . . ?
C68 C63 P4 124.0(4) . . ?
C64 C63 P4 116.9(4) . . ?
C65 C64 C63 120.5(5) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 120.2(5) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C67 C66 C65 120.2(5) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C66 C67 C68 119.9(5) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C63 C68 C67 120.4(5) . . ?
C63 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C70 C69 C74 119.5(4) . . ?
C70 C69 P4 119.2(4) . . ?
C74 C69 P4 121.2(4) . . ?
C71 C70 C69 120.2(5) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C72 C71 C70 120.0(5) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C73 C72 C71 120.5(5) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C74 120.7(5) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C69 C74 C73 119.1(5) . . ?
C69 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C80 C75 C76 119.2(4) . . ?
C80 C75 P4 118.9(4) . . ?
C76 C75 P4 121.9(4) . . ?
C75 C76 C77 120.4(5) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C78 C77 C76 119.4(5) . . ?
C78 C77 H77 120.3 . . ?
C76 C77 H77 120.3 . . ?
C79 C78 C77 120.7(5) . . ?
C79 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C78 C79 C80 119.9(5) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C75 C80 C79 120.3(5) . . ?
C75 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
C86 C81 C82 119.0(5) . . ?
C86 C81 P5 123.7(4) . . ?
C82 C81 P5 117.2(4) . . ?
C83 C82 C81 120.2(5) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C84 C83 C82 119.8(5) . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C83 C84 C85 120.1(5) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C86 C85 C84 120.3(5) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C81 C86 C85 120.7(5) . . ?
C81 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
C92 C87 C88 119.9(5) . . ?
C92 C87 P5 120.9(4) . . ?
C88 C87 P5 119.2(4) . . ?
C89 C88 C87 118.9(5) . . ?
C89 C88 H88 120.5 . . ?
C87 C88 H88 120.5 . . ?
C90 C89 C88 120.7(5) . . ?
C90 C89 H89 119.7 . . ?
C88 C89 H89 119.7 . . ?
C89 C90 C91 121.2(5) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 H90 119.4 . . ?
C92 C91 C90 118.8(5) . . ?
C92 C91 H91 120.6 . . ?
C90 C91 H91 120.6 . . ?
C91 C92 C87 120.6(5) . . ?
C91 C92 H92 119.7 . . ?
C87 C92 H92 119.7 . . ?
C94 C93 C98 119.2(5) . . ?
C94 C93 P5 123.4(4) . . ?
C98 C93 P5 117.4(4) . . ?
C93 C94 C95 120.0(5) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C96 C95 C94 119.4(6) . . ?
C96 C95 H95 120.3 . . ?
C94 C95 H95 120.3 . . ?
C97 C96 C95 121.1(6) . . ?
C97 C96 H96 119.4 . . ?
C95 C96 H96 119.4 . . ?
C96 C97 C98 120.1(6) . . ?
C96 C97 H97 120.0 . . ?
C98 C97 H97 120.0 . . ?
C93 C98 C97 120.3(5) . . ?
C93 C98 H98 119.9 . . ?
C97 C98 H98 119.9 . . ?
C100 C99 C104 119.1(5) . . ?
C100 C99 P6 119.6(4) . . ?
C104 C99 P6 121.2(4) . . ?
C99 C100 C101 119.6(5) . . ?
C99 C100 H100 120.2 . . ?
C101 C100 H100 120.2 . . ?
C102 C101 C100 120.3(6) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
C103 C102 C101 121.0(6) . . ?
C103 C102 H102 119.5 . . ?
C101 C102 H102 119.5 . . ?
C102 C103 C104 119.7(6) . . ?
C102 C103 H103 120.2 . . ?
C104 C103 H103 120.2 . . ?
C103 C104 C99 120.3(5) . . ?
C103 C104 H104 119.9 . . ?
C99 C104 H104 119.9 . . ?
C110 C105 C106 119.3(4) . . ?
C110 C105 P6 124.1(4) . . ?
C106 C105 P6 116.5(4) . . ?
C107 C106 C105 120.2(5) . . ?
C107 C106 H106 119.9 . . ?
C105 C106 H106 119.9 . . ?
C108 C107 C106 120.5(5) . . ?
C108 C107 H107 119.8 . . ?
C106 C107 H107 119.8 . . ?
C107 C108 C109 119.5(5) . . ?
C107 C108 H108 120.3 . . ?
C109 C108 H108 120.3 . . ?
C110 C109 C108 120.7(5) . . ?
C110 C109 H109 119.7 . . ?
C108 C109 H109 119.7 . . ?
C105 C110 C109 119.9(5) . . ?
C105 C110 H110 120.1 . . ?
C109 C110 H110 120.1 . . ?
C112 C111 C116 119.6(4) . . ?
C112 C111 P6 117.6(4) . . ?
C116 C111 P6 122.6(4) . . ?
C113 C112 C111 120.3(5) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
C112 C113 C114 120.6(5) . . ?
C112 C113 H113 119.7 . . ?
C114 C113 H113 119.7 . . ?
C113 C114 C115 119.6(5) . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 120.2 . . ?
C116 C115 C114 120.4(5) . . ?
C116 C115 H115 119.8 . . ?
C114 C115 H115 119.8 . . ?
C115 C116 C111 119.5(5) . . ?
C115 C116 H116 120.3 . . ?
C111 C116 H116 120.3 . . ?
N13 C117 C118 107.8(4) . . ?
N13 C117 C119 122.4(5) . . ?
C118 C117 C119 129.8(5) . . ?
N11 C118 C117 108.6(4) . . ?
N11 C118 C120 122.3(5) . . ?
C117 C118 C120 129.1(5) . . ?
N14 C119 C117 178.9(6) . . ?
N15 C120 C118 177.9(6) . . ?
N18 C121 C122 107.9(4) . . ?
N18 C121 C123 122.4(5) . . ?
C122 C121 C123 129.7(5) . . ?
N16 C122 C121 108.7(4) . . ?
N16 C122 C124 121.7(5) . . ?
C121 C122 C124 129.4(5) . . ?
N19 C123 C121 178.9(6) . . ?
N20 C124 C122 178.9(6) . . ?
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
U1 O1 1.760(3) . ?
U1 O2 1.763(3) . ?
U1 O5 2.360(3) . ?
U1 O4 2.361(3) . ?
U1 O3 2.402(3) . ?
U1 N7 2.553(4) . ?
U1 N2 2.563(4) . ?
U2 O7 1.759(3) . ?
U2 O6 1.764(3) . ?
U2 O9 2.342(3) . ?
U2 O10 2.345(3) . ?
U2 O8 2.381(3) . ?
U2 N12 2.517(4) . ?
U2 N17 2.536(4) . ?
P1 O3 1.511(3) . ?
P1 C13 1.783(5) . ?
P1 C1 1.799(5) . ?
P1 C7 1.801(4) . ?
P2 O4 1.515(3) . ?
P2 C31 1.792(5) . ?
P2 C19 1.796(5) . ?
P2 C25 1.798(5) . ?
P3 O5 1.512(3) . ?
P3 C49 1.788(5) . ?
P3 C37 1.798(5) . ?
P3 C43 1.806(5) . ?
P4 O8 1.507(3) . ?
P4 C69 1.795(5) . ?
P4 C63 1.801(5) . ?
P4 C75 1.803(4) . ?
P5 O9 1.507(3) . ?
P5 C81 1.785(5) . ?
P5 C93 1.795(5) . ?
P5 C87 1.801(5) . ?
P6 O10 1.505(3) . ?
P6 C99 1.790(5) . ?
P6 C105 1.793(5) . ?
P6 C111 1.795(4) . ?
N1 C56 1.330(5) . ?
N1 N2 1.352(5) . ?
N2 N3 1.340(5) . ?
N3 C55 1.353(5) . ?
N4 C57 1.147(6) . ?
N5 C58 1.139(6) . ?
N6 C60 1.342(5) . ?
N6 N7 1.352(4) . ?
N7 N8 1.331(5) . ?
N8 C59 1.353(5) . ?
N9 C61 1.131(6) . ?
N10 C62 1.142(6) . ?
N11 N12 1.332(5) . ?
N11 C118 1.340(5) . ?
N12 N13 1.342(5) . ?
N13 C117 1.344(5) . ?
N14 C119 1.144(5) . ?
N15 C120 1.133(6) . ?
N16 N17 1.332(5) . ?
N16 C122 1.341(5) . ?
N17 N18 1.345(5) . ?
N18 C121 1.342(5) . ?
N19 C123 1.141(6) . ?
N20 C124 1.146(6) . ?
C1 C6 1.384(6) . ?
C1 C2 1.384(6) . ?
C2 C3 1.391(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.363(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.380(6) . ?
C7 C12 1.392(5) . ?
C8 C9 1.399(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.367(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.396(6) . ?
C13 C14 1.400(6) . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.364(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.387(6) . ?
C19 C20 1.396(6) . ?
C20 C21 1.389(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.379(6) . ?
C25 C30 1.397(6) . ?
C26 C27 1.391(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.390(6) . ?
C31 C36 1.390(6) . ?
C32 C33 1.378(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.388(6) . ?
C37 C42 1.396(6) . ?
C38 C39 1.373(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.370(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.373(5) . ?
C43 C48 1.394(6) . ?
C44 C45 1.383(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.357(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.365(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.366(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.383(6) . ?
C49 C50 1.404(6) . ?
C50 C51 1.387(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.377(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.389(6) . ?
C55 C57 1.421(7) . ?
C56 C58 1.438(7) . ?
C59 C60 1.368(6) . ?
C59 C61 1.446(7) . ?
C60 C62 1.454(7) . ?
C63 C68 1.384(6) . ?
C63 C64 1.390(6) . ?
C64 C65 1.377(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.378(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.371(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.392(6) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.395(6) . ?
C69 C74 1.398(5) . ?
C70 C71 1.388(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.378(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.367(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.398(6) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.372(6) . ?
C75 C76 1.385(6) . ?
C76 C77 1.386(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.369(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.364(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.386(6) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C86 1.372(6) . ?
C81 C82 1.398(6) . ?
C82 C83 1.386(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.370(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.381(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.373(6) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C92 1.390(6) . ?
C87 C88 1.394(6) . ?
C88 C89 1.392(6) . ?
C88 H88 0.9500 . ?
C89 C90 1.361(6) . ?
C89 H89 0.9500 . ?
C90 C91 1.388(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.385(6) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C94 1.380(6) . ?
C93 C98 1.381(6) . ?
C94 C95 1.396(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.366(7) . ?
C95 H95 0.9500 . ?
C96 C97 1.351(7) . ?
C96 H96 0.9500 . ?
C97 C98 1.381(6) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C100 1.380(6) . ?
C99 C104 1.397(6) . ?
C100 C101 1.387(7) . ?
C100 H100 0.9500 . ?
C101 C102 1.371(8) . ?
C101 H101 0.9500 . ?
C102 C103 1.349(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.389(7) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C110 1.381(6) . ?
C105 C106 1.397(6) . ?
C106 C107 1.377(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.375(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.384(6) . ?
C108 H108 0.9500 . ?
C109 C110 1.384(6) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C112 1.390(6) . ?
C111 C116 1.390(6) . ?
C112 C113 1.367(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.379(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.386(7) . ?
C114 H114 0.9500 . ?
C115 C116 1.385(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C118 1.383(6) . ?
C117 C119 1.424(7) . ?
C118 C120 1.434(7) . ?
C121 C122 1.387(6) . ?
C121 C123 1.427(7) . ?
C122 C124 1.425(7) . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
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
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ?
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
C13 P1 O3 U1 -31.4(4) . . . . ?
C1 P1 O3 U1 91.9(3) . . . . ?
C7 P1 O3 U1 -154.4(3) . . . . ?
O1 U1 O3 P1 -5.6(3) . . . . ?
O2 U1 O3 P1 174.4(3) . . . . ?
O5 U1 O3 P1 85.3(3) . . . . ?
O4 U1 O3 P1 -84.5(3) . . . . ?
N7 U1 O3 P1 90.8(3) . . . . ?
N2 U1 O3 P1 -104.6(3) . . . . ?
C31 P2 O4 U1 -27.1(9) . . . . ?
C19 P2 O4 U1 96.6(8) . . . . ?
C25 P2 O4 U1 -144.7(8) . . . . ?
O1 U1 O4 P2 100.0(8) . . . . ?
O2 U1 O4 P2 -79.9(8) . . . . ?
O5 U1 O4 P2 15.7(9) . . . . ?
O3 U1 O4 P2 180(1) . . . . ?
N7 U1 O4 P2 2.6(8) . . . . ?
N2 U1 O4 P2 -160.1(8) . . . . ?
C49 P3 O5 U1 -28.9(9) . . . . ?
C37 P3 O5 U1 -146.1(8) . . . . ?
C43 P3 O5 U1 93.2(8) . . . . ?
O1 U1 O5 P3 -93.8(8) . . . . ?
O2 U1 O5 P3 86.0(8) . . . . ?
O4 U1 O5 P3 -11.5(9) . . . . ?
O3 U1 O5 P3 178.5(8) . . . . ?
N7 U1 O5 P3 1.5(8) . . . . ?
N2 U1 O5 P3 161.3(7) . . . . ?
C69 P4 O8 U2 54.3(6) . . . . ?
C63 P4 O8 U2 -69.4(6) . . . . ?
C75 P4 O8 U2 174.8(5) . . . . ?
O7 U2 O8 P4 130.7(6) . . . . ?
O6 U2 O8 P4 -48.4(6) . . . . ?
O9 U2 O8 P4 47.6(6) . . . . ?
O10 U2 O8 P4 -142.7(6) . . . . ?
N12 U2 O8 P4 40.8(6) . . . . ?
N17 U2 O8 P4 -136.5(5) . . . . ?
C81 P5 O9 U2 12.1(7) . . . . ?
C93 P5 O9 U2 132.6(6) . . . . ?
C87 P5 O9 U2 -109.1(6) . . . . ?
O7 U2 O9 P5 119.6(6) . . . . ?
O6 U2 O9 P5 -61.3(6) . . . . ?
O10 U2 O9 P5 38.8(7) . . . . ?
O8 U2 O9 P5 -156.9(6) . . . . ?
N12 U2 O9 P5 -150.1(7) . . . . ?
N17 U2 O9 P5 25.6(6) . . . . ?
C99 P6 O10 U2 -147.5(5) . . . . ?
C105 P6 O10 U2 97.5(6) . . . . ?
C111 P6 O10 U2 -24.9(6) . . . . ?
O7 U2 O10 P6 165.1(6) . . . . ?
O6 U2 O10 P6 -14.4(6) . . . . ?
O9 U2 O10 P6 -113.9(5) . . . . ?
O8 U2 O10 P6 75.8(6) . . . . ?
N12 U2 O10 P6 82.0(6) . . . . ?
N17 U2 O10 P6 -100.5(6) . . . . ?
C56 N1 N2 N3 0.0(5) . . . . ?
C56 N1 N2 U1 175.8(3) . . . . ?
O1 U1 N2 N3 10.5(3) . . . . ?
O2 U1 N2 N3 -169.4(3) . . . . ?
O5 U1 N2 N3 113.3(3) . . . . ?
O4 U1 N2 N3 -71.5(3) . . . . ?
O3 U1 N2 N3 95.5(3) . . . . ?
N7 U1 N2 N3 -96.7(3) . . . . ?
O1 U1 N2 N1 -164.7(3) . . . . ?
O2 U1 N2 N1 15.5(3) . . . . ?
O5 U1 N2 N1 -61.9(4) . . . . ?
O4 U1 N2 N1 113.3(3) . . . . ?
O3 U1 N2 N1 -79.6(3) . . . . ?
N7 U1 N2 N1 88.1(3) . . . . ?
N1 N2 N3 C55 0.2(5) . . . . ?
U1 N2 N3 C55 -175.4(3) . . . . ?
C60 N6 N7 N8 0.1(5) . . . . ?
C60 N6 N7 U1 -179.1(3) . . . . ?
O1 U1 N7 N8 29.4(4) . . . . ?
O2 U1 N7 N8 -150.7(4) . . . . ?
O5 U1 N7 N8 -59.3(3) . . . . ?
O4 U1 N7 N8 112.0(4) . . . . ?
O3 U1 N7 N8 -64.9(4) . . . . ?
N2 U1 N7 N8 137.5(3) . . . . ?
O1 U1 N7 N6 -151.6(3) . . . . ?
O2 U1 N7 N6 28.3(3) . . . . ?
O5 U1 N7 N6 119.7(3) . . . . ?
O4 U1 N7 N6 -69.0(3) . . . . ?
O3 U1 N7 N6 114.1(3) . . . . ?
N2 U1 N7 N6 -43.5(4) . . . . ?
N6 N7 N8 C59 -0.5(5) . . . . ?
U1 N7 N8 C59 178.6(3) . . . . ?
C118 N11 N12 N13 0.1(5) . . . . ?
C118 N11 N12 U2 177.1(3) . . . . ?
O7 U2 N12 N11 -165.0(3) . . . . ?
O6 U2 N12 N11 15.1(3) . . . . ?
O9 U2 N12 N11 108.1(3) . . . . ?
O10 U2 N12 N11 -82.7(4) . . . . ?
O8 U2 N12 N11 -76.3(3) . . . . ?
N17 U2 N12 N11 101.3(4) . . . . ?
O7 U2 N12 N13 11.7(3) . . . . ?
O6 U2 N12 N13 -168.2(3) . . . . ?
O9 U2 N12 N13 -75.2(3) . . . . ?
O10 U2 N12 N13 94.0(4) . . . . ?
O8 U2 N12 N13 100.4(3) . . . . ?
N17 U2 N12 N13 -82.0(4) . . . . ?
N11 N12 N13 C117 -0.2(5) . . . . ?
U2 N12 N13 C117 -177.3(3) . . . . ?
C122 N16 N17 N18 0.9(5) . . . . ?
C122 N16 N17 U2 171.9(3) . . . . ?
O7 U2 N17 N16 -4.1(3) . . . . ?
O6 U2 N17 N16 175.2(3) . . . . ?
O9 U2 N17 N16 81.7(3) . . . . ?
O10 U2 N17 N16 -89.3(3) . . . . ?
O8 U2 N17 N16 -95.7(4) . . . . ?
N12 U2 N17 N16 88.5(4) . . . . ?
O7 U2 N17 N18 165.6(3) . . . . ?
O6 U2 N17 N18 -15.0(3) . . . . ?
O9 U2 N17 N18 -108.5(3) . . . . ?
O10 U2 N17 N18 80.5(3) . . . . ?
O8 U2 N17 N18 74.1(4) . . . . ?
N12 U2 N17 N18 -101.7(4) . . . . ?
N16 N17 N18 C121 -0.7(5) . . . . ?
U2 N17 N18 C121 -171.3(3) . . . . ?
O3 P1 C1 C6 37.9(4) . . . . ?
C13 P1 C1 C6 164.3(4) . . . . ?
C7 P1 C1 C6 -81.9(4) . . . . ?
O3 P1 C1 C2 -153.7(4) . . . . ?
C13 P1 C1 C2 -27.3(5) . . . . ?
C7 P1 C1 C2 86.5(4) . . . . ?
C6 C1 C2 C3 -1.5(7) . . . . ?
P1 C1 C2 C3 -169.8(4) . . . . ?
C1 C2 C3 C4 1.7(8) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C2 C1 C6 C5 0.8(7) . . . . ?
P1 C1 C6 C5 169.7(4) . . . . ?
C4 C5 C6 C1 -0.2(7) . . . . ?
O3 P1 C7 C8 -17.2(4) . . . . ?
C13 P1 C7 C8 -143.3(4) . . . . ?
C1 P1 C7 C8 103.0(4) . . . . ?
O3 P1 C7 C12 172.0(3) . . . . ?
C13 P1 C7 C12 45.9(4) . . . . ?
C1 P1 C7 C12 -67.8(4) . . . . ?
C12 C7 C8 C9 0.2(7) . . . . ?
P1 C7 C8 C9 -170.4(3) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C8 C9 C10 C11 0.1(8) . . . . ?
C9 C10 C11 C12 0.5(7) . . . . ?
C10 C11 C12 C7 -0.8(7) . . . . ?
C8 C7 C12 C11 0.4(7) . . . . ?
P1 C7 C12 C11 171.2(3) . . . . ?
O3 P1 C13 C18 84.8(4) . . . . ?
C1 P1 C13 C18 -40.9(4) . . . . ?
C7 P1 C13 C18 -150.3(4) . . . . ?
O3 P1 C13 C14 -93.2(4) . . . . ?
C1 P1 C13 C14 141.1(4) . . . . ?
C7 P1 C13 C14 31.6(4) . . . . ?
C18 C13 C14 C15 1.0(7) . . . . ?
P1 C13 C14 C15 179.1(4) . . . . ?
C13 C14 C15 C16 0.7(7) . . . . ?
C14 C15 C16 C17 -2.0(8) . . . . ?
C15 C16 C17 C18 1.6(8) . . . . ?
C16 C17 C18 C13 0.2(8) . . . . ?
C14 C13 C18 C17 -1.5(7) . . . . ?
P1 C13 C18 C17 -179.6(4) . . . . ?
O4 P2 C19 C24 153.8(4) . . . . ?
C31 P2 C19 C24 -80.2(4) . . . . ?
C25 P2 C19 C24 33.2(4) . . . . ?
O4 P2 C19 C20 -21.8(4) . . . . ?
C31 P2 C19 C20 104.3(4) . . . . ?
C25 P2 C19 C20 -142.4(4) . . . . ?
C24 C19 C20 C21 -0.5(7) . . . . ?
P2 C19 C20 C21 175.2(3) . . . . ?
C19 C20 C21 C22 -0.2(7) . . . . ?
C20 C21 C22 C23 1.4(7) . . . . ?
C21 C22 C23 C24 -2.1(8) . . . . ?
C20 C19 C24 C23 -0.2(7) . . . . ?
P2 C19 C24 C23 -175.7(4) . . . . ?
C22 C23 C24 C19 1.4(7) . . . . ?
O4 P2 C25 C26 -22.0(4) . . . . ?
C31 P2 C25 C26 -145.1(4) . . . . ?
C19 P2 C25 C26 98.2(4) . . . . ?
O4 P2 C25 C30 158.6(3) . . . . ?
C31 P2 C25 C30 35.5(4) . . . . ?
C19 P2 C25 C30 -81.2(4) . . . . ?
C30 C25 C26 C27 2.6(7) . . . . ?
P2 C25 C26 C27 -176.8(3) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C26 C27 C28 C29 -1.4(7) . . . . ?
C27 C28 C29 C30 1.1(7) . . . . ?
C28 C29 C30 C25 1.1(7) . . . . ?
C26 C25 C30 C29 -3.0(7) . . . . ?
P2 C25 C30 C29 176.4(3) . . . . ?
O4 P2 C31 C32 -49.4(4) . . . . ?
C19 P2 C31 C32 -173.2(4) . . . . ?
C25 P2 C31 C32 71.7(4) . . . . ?
O4 P2 C31 C36 138.4(4) . . . . ?
C19 P2 C31 C36 14.5(5) . . . . ?
C25 P2 C31 C36 -100.6(4) . . . . ?
C36 C31 C32 C33 -0.7(7) . . . . ?
P2 C31 C32 C33 -173.2(4) . . . . ?
C31 C32 C33 C34 1.4(8) . . . . ?
C32 C33 C34 C35 -1.5(8) . . . . ?
C33 C34 C35 C36 0.8(8) . . . . ?
C32 C31 C36 C35 0.1(7) . . . . ?
P2 C31 C36 C35 172.1(4) . . . . ?
C34 C35 C36 C31 -0.1(8) . . . . ?
O5 P3 C37 C38 -16.4(4) . . . . ?
C49 P3 C37 C38 -138.5(4) . . . . ?
C43 P3 C37 C38 106.9(4) . . . . ?
O5 P3 C37 C42 164.5(3) . . . . ?
C49 P3 C37 C42 42.4(4) . . . . ?
C43 P3 C37 C42 -72.2(4) . . . . ?
C42 C37 C38 C39 2.9(7) . . . . ?
P3 C37 C38 C39 -176.2(4) . . . . ?
C37 C38 C39 C40 -1.8(8) . . . . ?
C38 C39 C40 C41 0.1(8) . . . . ?
C39 C40 C41 C42 0.5(8) . . . . ?
C40 C41 C42 C37 0.6(7) . . . . ?
C38 C37 C42 C41 -2.3(7) . . . . ?
P3 C37 C42 C41 176.8(4) . . . . ?
O5 P3 C43 C44 132.7(4) . . . . ?
C49 P3 C43 C44 -102.4(4) . . . . ?
C37 P3 C43 C44 10.1(5) . . . . ?
O5 P3 C43 C48 -48.1(4) . . . . ?
C49 P3 C43 C48 76.9(4) . . . . ?
C37 P3 C43 C48 -170.7(4) . . . . ?
C48 C43 C44 C45 -2.3(7) . . . . ?
P3 C43 C44 C45 176.9(4) . . . . ?
C43 C44 C45 C46 2.4(8) . . . . ?
C44 C45 C46 C47 -1.0(8) . . . . ?
C45 C46 C47 C48 -0.5(8) . . . . ?
C46 C47 C48 C43 0.5(8) . . . . ?
C44 C43 C48 C47 0.9(7) . . . . ?
P3 C43 C48 C47 -178.4(4) . . . . ?
O5 P3 C49 C54 133.0(4) . . . . ?
C37 P3 C49 C54 -106.0(4) . . . . ?
C43 P3 C49 C54 8.5(5) . . . . ?
O5 P3 C49 C50 -50.5(4) . . . . ?
C37 P3 C49 C50 70.4(4) . . . . ?
C43 P3 C49 C50 -175.1(4) . . . . ?
C54 C49 C50 C51 1.5(7) . . . . ?
P3 C49 C50 C51 -175.1(4) . . . . ?
C49 C50 C51 C52 -1.3(8) . . . . ?
C50 C51 C52 C53 0.3(8) . . . . ?
C51 C52 C53 C54 0.4(8) . . . . ?
C50 C49 C54 C53 -0.7(7) . . . . ?
P3 C49 C54 C53 175.7(4) . . . . ?
C52 C53 C54 C49 -0.2(7) . . . . ?
N2 N3 C55 C56 -0.3(5) . . . . ?
N2 N3 C55 C57 178.3(4) . . . . ?
N2 N1 C56 C55 -0.2(5) . . . . ?
N2 N1 C56 C58 -179.8(4) . . . . ?
N3 C55 C56 N1 0.3(5) . . . . ?
C57 C55 C56 N1 -178.2(4) . . . . ?
N3 C55 C56 C58 180.0(4) . . . . ?
C57 C55 C56 C58 1.4(8) . . . . ?
N3 C55 C57 N4 -166(100) . . . . ?
C56 C55 C57 N4 13(34) . . . . ?
N1 C56 C58 N5 -143(19) . . . . ?
C55 C56 C58 N5 37(20) . . . . ?
N7 N8 C59 C60 0.6(5) . . . . ?
N7 N8 C59 C61 179.9(4) . . . . ?
N7 N6 C60 C59 0.3(5) . . . . ?
N7 N6 C60 C62 177.6(4) . . . . ?
N8 C59 C60 N6 -0.6(5) . . . . ?
C61 C59 C60 N6 -179.8(5) . . . . ?
N8 C59 C60 C62 -177.6(5) . . . . ?
C61 C59 C60 C62 3.2(9) . . . . ?
N8 C59 C61 N9 161(9) . . . . ?
C60 C59 C61 N9 -20(9) . . . . ?
N6 C60 C62 N10 -151(18) . . . . ?
C59 C60 C62 N10 26(18) . . . . ?
O8 P4 C63 C68 131.0(4) . . . . ?
C69 P4 C63 C68 6.0(5) . . . . ?
C75 P4 C63 C68 -109.4(4) . . . . ?
O8 P4 C63 C64 -54.5(4) . . . . ?
C69 P4 C63 C64 -179.4(4) . . . . ?
C75 P4 C63 C64 65.1(4) . . . . ?
C68 C63 C64 C65 -1.3(7) . . . . ?
P4 C63 C64 C65 -176.1(4) . . . . ?
C63 C64 C65 C66 1.8(8) . . . . ?
C64 C65 C66 C67 -1.2(8) . . . . ?
C65 C66 C67 C68 0.2(8) . . . . ?
C64 C63 C68 C67 0.2(7) . . . . ?
P4 C63 C68 C67 174.6(4) . . . . ?
C66 C67 C68 C63 0.3(8) . . . . ?
O8 P4 C69 C70 -56.2(4) . . . . ?
C63 P4 C69 C70 68.9(4) . . . . ?
C75 P4 C69 C70 -178.1(4) . . . . ?
O8 P4 C69 C74 122.2(4) . . . . ?
C63 P4 C69 C74 -112.7(4) . . . . ?
C75 P4 C69 C74 0.3(4) . . . . ?
C74 C69 C70 C71 -0.4(7) . . . . ?
P4 C69 C70 C71 178.0(4) . . . . ?
C69 C70 C71 C72 0.0(7) . . . . ?
C70 C71 C72 C73 0.4(8) . . . . ?
C71 C72 C73 C74 -0.4(8) . . . . ?
C70 C69 C74 C73 0.3(7) . . . . ?
P4 C69 C74 C73 -178.0(3) . . . . ?
C72 C73 C74 C69 0.1(7) . . . . ?
O8 P4 C75 C80 -15.4(4) . . . . ?
C69 P4 C75 C80 107.3(4) . . . . ?
C63 P4 C75 C80 -136.1(4) . . . . ?
O8 P4 C75 C76 163.8(4) . . . . ?
C69 P4 C75 C76 -73.5(4) . . . . ?
C63 P4 C75 C76 43.1(4) . . . . ?
C80 C75 C76 C77 -1.9(7) . . . . ?
P4 C75 C76 C77 178.9(4) . . . . ?
C75 C76 C77 C78 1.4(8) . . . . ?
C76 C77 C78 C79 -1.0(8) . . . . ?
C77 C78 C79 C80 1.0(9) . . . . ?
C76 C75 C80 C79 1.9(8) . . . . ?
P4 C75 C80 C79 -178.9(4) . . . . ?
C78 C79 C80 C75 -1.4(8) . . . . ?
O9 P5 C81 C86 -114.9(4) . . . . ?
C93 P5 C81 C86 124.4(4) . . . . ?
C87 P5 C81 C86 7.3(5) . . . . ?
O9 P5 C81 C82 61.5(4) . . . . ?
C93 P5 C81 C82 -59.2(4) . . . . ?
C87 P5 C81 C82 -176.3(4) . . . . ?
C86 C81 C82 C83 1.5(8) . . . . ?
P5 C81 C82 C83 -175.1(4) . . . . ?
C81 C82 C83 C84 -1.2(8) . . . . ?
C82 C83 C84 C85 0.3(8) . . . . ?
C83 C84 C85 C86 0.2(8) . . . . ?
C82 C81 C86 C85 -1.0(7) . . . . ?
P5 C81 C86 C85 175.4(4) . . . . ?
C84 C85 C86 C81 0.1(8) . . . . ?
O9 P5 C87 C92 -176.4(4) . . . . ?
C81 P5 C87 C92 60.7(4) . . . . ?
C93 P5 C87 C92 -57.1(4) . . . . ?
O9 P5 C87 C88 3.8(4) . . . . ?
C81 P5 C87 C88 -119.1(4) . . . . ?
C93 P5 C87 C88 123.1(4) . . . . ?
C92 C87 C88 C89 0.9(7) . . . . ?
P5 C87 C88 C89 -179.2(4) . . . . ?
C87 C88 C89 C90 -1.1(7) . . . . ?
C88 C89 C90 C91 0.8(8) . . . . ?
C89 C90 C91 C92 -0.3(8) . . . . ?
C90 C91 C92 C87 0.2(7) . . . . ?
C88 C87 C92 C91 -0.5(7) . . . . ?
P5 C87 C92 C91 179.7(4) . . . . ?
O9 P5 C93 C94 -145.2(4) . . . . ?
C81 P5 C93 C94 -23.0(5) . . . . ?
C87 P5 C93 C94 94.7(4) . . . . ?
O9 P5 C93 C98 36.1(4) . . . . ?
C81 P5 C93 C98 158.3(4) . . . . ?
C87 P5 C93 C98 -84.0(4) . . . . ?
C98 C93 C94 C95 -1.2(7) . . . . ?
P5 C93 C94 C95 -179.8(4) . . . . ?
C93 C94 C95 C96 0.4(8) . . . . ?
C94 C95 C96 C97 0.0(9) . . . . ?
C95 C96 C97 C98 0.3(9) . . . . ?
C94 C93 C98 C97 1.5(7) . . . . ?
P5 C93 C98 C97 -179.8(4) . . . . ?
C96 C97 C98 C93 -1.1(8) . . . . ?
O10 P6 C99 C100 0.6(4) . . . . ?
C105 P6 C99 C100 121.5(4) . . . . ?
C111 P6 C99 C100 -121.0(4) . . . . ?
O10 P6 C99 C104 -175.0(4) . . . . ?
C105 P6 C99 C104 -54.1(4) . . . . ?
C111 P6 C99 C104 63.4(4) . . . . ?
C104 C99 C100 C101 -0.9(7) . . . . ?
P6 C99 C100 C101 -176.6(4) . . . . ?
C99 C100 C101 C102 0.1(8) . . . . ?
C100 C101 C102 C103 1.0(9) . . . . ?
C101 C102 C103 C104 -1.3(9) . . . . ?
C102 C103 C104 C99 0.5(9) . . . . ?
C100 C99 C104 C103 0.6(7) . . . . ?
P6 C99 C104 C103 176.2(4) . . . . ?
O10 P6 C105 C110 -117.3(4) . . . . ?
C99 P6 C105 C110 124.6(4) . . . . ?
C111 P6 C105 C110 5.5(5) . . . . ?
O10 P6 C105 C106 65.6(4) . . . . ?
C99 P6 C105 C106 -52.4(4) . . . . ?
C111 P6 C105 C106 -171.5(4) . . . . ?
C110 C105 C106 C107 1.6(7) . . . . ?
P6 C105 C106 C107 178.7(4) . . . . ?
C105 C106 C107 C108 -1.9(7) . . . . ?
C106 C107 C108 C109 1.4(8) . . . . ?
C107 C108 C109 C110 -0.7(8) . . . . ?
C106 C105 C110 C109 -0.8(7) . . . . ?
P6 C105 C110 C109 -177.8(4) . . . . ?
C108 C109 C110 C105 0.4(8) . . . . ?
O10 P6 C111 C112 57.4(4) . . . . ?
C99 P6 C111 C112 178.5(4) . . . . ?
C105 P6 C111 C112 -67.4(4) . . . . ?
O10 P6 C111 C116 -117.9(4) . . . . ?
C99 P6 C111 C116 3.1(5) . . . . ?
C105 P6 C111 C116 117.3(4) . . . . ?
C116 C111 C112 C113 -3.7(7) . . . . ?
P6 C111 C112 C113 -179.1(4) . . . . ?
C111 C112 C113 C114 2.4(7) . . . . ?
C112 C113 C114 C115 0.4(8) . . . . ?
C113 C114 C115 C116 -2.0(8) . . . . ?
C114 C115 C116 C111 0.7(7) . . . . ?
C112 C111 C116 C115 2.1(7) . . . . ?
P6 C111 C116 C115 177.3(4) . . . . ?
N12 N13 C117 C118 0.2(5) . . . . ?
N12 N13 C117 C119 -178.8(4) . . . . ?
N12 N11 C118 C117 0.0(5) . . . . ?
N12 N11 C118 C120 -177.5(4) . . . . ?
N13 C117 C118 N11 -0.2(5) . . . . ?
C119 C117 C118 N11 178.8(5) . . . . ?
N13 C117 C118 C120 177.2(5) . . . . ?
C119 C117 C118 C120 -3.8(9) . . . . ?
N13 C117 C119 N14 102(28) . . . . ?
C118 C117 C119 N14 -77(28) . . . . ?
N11 C118 C120 N15 133(19) . . . . ?
C117 C118 C120 N15 -45(19) . . . . ?
N17 N18 C121 C122 0.2(5) . . . . ?
N17 N18 C121 C123 -179.6(4) . . . . ?
N17 N16 C122 C121 -0.7(5) . . . . ?
N17 N16 C122 C124 -176.2(4) . . . . ?
N18 C121 C122 N16 0.3(5) . . . . ?
C123 C121 C122 N16 -179.9(5) . . . . ?
N18 C121 C122 C124 175.4(5) . . . . ?
C123 C121 C122 C124 -4.9(9) . . . . ?
N18 C121 C123 N19 155(32) . . . . ?
C122 C121 C123 N19 -25(32) . . . . ?
N16 C122 C124 N20 159(34) . . . . ?
C121 C122 C124 N20 -15(34) . . . . ?
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
1 1.0
