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#$Date: 2022-08-12 00:50:14 +0300 (Fri, 12 Aug 2022) $
#$Revision: 277206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130512.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_7130512
loop_
_publ_author_name
'Perales, Diana'
'Bhowmick, Rina'
'Zeller, Matthias'
'Miro, Pere'
'Vlaisavljevich, Bess'
'Bart, Suzanne C.'
_publ_section_title
;
 Isolation of uranium(iii) primary phosphido complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02207A
_journal_year                    2022
_chemical_formula_sum            'C56 H92 B2 N12 O2 P U'
_chemical_formula_weight         1256.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.820(2)
_cell_angle_beta                 94.859(2)
_cell_angle_gamma                116.9960(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1649(4)
_cell_length_b                   13.9998(4)
_cell_length_c                   18.9583(6)
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.9751
_cell_measurement_theta_min      3.6137
_cell_volume                     3041.70(16)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            132642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.256
_diffrn_reflns_theta_min         2.385
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    8.136
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       plate
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.794
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         11974
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+7.7187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10825
_reflns_number_total             11974
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02207a3.cif
_cod_data_source_block           dp56_0m_a
_cod_original_cell_volume        3041.69(16)
_cod_database_code               7130512
_shelx_shelxl_version_number     2018/3
_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   0.356
_shelx_estimated_absorpt_t_max   0.854
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.23573(2) 0.29077(2) 0.80258(2) 0.02136(4) Uani 1 1 d . . . . .
P1 P 0.49315(11) 0.70080(8) 0.53259(6) 0.0390(3) Uani 1 1 d . . . . .
H1D H 0.419(4) 0.660(2) 0.471(2) 0.047 Uiso 1 1 d D U . . .
O1 O 0.3180(2) 0.2972(2) 0.70838(14) 0.0336(6) Uani 1 1 d . . . . .
O2 O -0.1337(3) 0.5390(2) 0.63738(17) 0.0452(7) Uani 1 1 d . . . . .
N1 N 0.1385(3) 0.0766(2) 0.73524(16) 0.0248(6) Uani 1 1 d . . . . .
N2 N 0.0992(2) -0.0043(2) 0.77554(16) 0.0235(6) Uani 1 1 d . . . . .
N3 N 0.0409(3) 0.1721(2) 0.84900(15) 0.0233(6) Uani 1 1 d . . . . .
N4 N 0.0234(2) 0.0763(2) 0.87081(15) 0.0219(6) Uani 1 1 d . . . . .
N5 N 0.2866(2) 0.2064(2) 0.90502(15) 0.0225(6) Uani 1 1 d . . . . .
N6 N 0.2278(2) 0.0943(2) 0.89746(15) 0.0215(6) Uani 1 1 d . . . . .
N7 N 0.4216(3) 0.4819(2) 0.83303(16) 0.0241(6) Uani 1 1 d . . . . .
N8 N 0.4140(3) 0.5771(2) 0.83575(16) 0.0247(6) Uani 1 1 d . . . . .
N9 N 0.2326(3) 0.4301(2) 0.91757(16) 0.0242(6) Uani 1 1 d . . . . .
N10 N 0.2481(3) 0.5309(2) 0.90686(16) 0.0261(7) Uani 1 1 d . . . . .
N11 N 0.1560(3) 0.4089(2) 0.75248(16) 0.0255(7) Uani 1 1 d . . . . .
N12 N 0.2112(3) 0.5211(2) 0.77154(16) 0.0261(7) Uani 1 1 d . . . . .
C1 C 0.1477(4) 0.0825(4) 0.6050(2) 0.0442(11) Uani 1 1 d . . . . .
H1A H 0.086555 0.040777 0.563033 0.066 Uiso 1 1 calc R U . . .
H1B H 0.221367 0.089597 0.592921 0.066 Uiso 1 1 calc R U . . .
H1C H 0.154066 0.155315 0.618678 0.066 Uiso 1 1 calc R U . . .
C2 C 0.1188(3) 0.0244(3) 0.6664(2) 0.0272(8) Uani 1 1 d . . . . .
C3 C 0.0690(3) -0.0876(3) 0.6630(2) 0.0316(9) Uani 1 1 d . . . . .
H3 H 0.047135 -0.142426 0.620967 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0575(3) -0.1037(3) 0.7324(2) 0.0271(8) Uani 1 1 d . . . . .
C5 C 0.0064(4) -0.2085(3) 0.7594(2) 0.0375(10) Uani 1 1 d . . . . .
H5A H -0.014608 -0.269776 0.719430 0.056 Uiso 1 1 calc R U . . .
H5B H -0.062843 -0.217180 0.779499 0.056 Uiso 1 1 calc R U . . .
H5C H 0.063082 -0.207137 0.797070 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4660(3) 0.3600(3) 0.9774(2) 0.0308(9) Uani 1 1 d . . . . .
H6A H 0.545592 0.374850 0.974497 0.046 Uiso 1 1 calc R U . . .
H6B H 0.459585 0.380989 1.027605 0.046 Uiso 1 1 calc R U . . .
H6C H 0.445177 0.402407 0.947463 0.046 Uiso 1 1 calc R U . . .
C7 C 0.3860(3) 0.2410(3) 0.95070(19) 0.0247(8) Uani 1 1 d . . . . .
C8 C 0.3932(3) 0.1519(3) 0.96989(19) 0.0260(8) Uani 1 1 d . . . . .
H8 H 0.455185 0.153352 1.000426 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2928(3) 0.0610(3) 0.93587(19) 0.0242(8) Uani 1 1 d . . . . .
C10 C 0.2568(4) -0.0570(3) 0.9362(2) 0.0359(9) Uani 1 1 d . . . . .
H10A H 0.250217 -0.095057 0.887326 0.054 Uiso 1 1 calc R U . . .
H10B H 0.181871 -0.090694 0.952568 0.054 Uiso 1 1 calc R U . . .
H10C H 0.314759 -0.062523 0.969005 0.054 Uiso 1 1 calc R U . . .
C11 C -0.0585(4) 0.2860(3) 0.8496(2) 0.0361(10) Uani 1 1 d . . . . .
H11A H 0.018812 0.348731 0.856141 0.054 Uiso 1 1 calc R U . . .
H11B H -0.103699 0.302788 0.883013 0.054 Uiso 1 1 calc R U . . .
H11C H -0.097304 0.270552 0.799829 0.054 Uiso 1 1 calc R U . . .
C12 C -0.0484(3) 0.1882(3) 0.86458(19) 0.0258(8) Uani 1 1 d . . . . .
C13 C -0.1228(3) 0.1039(3) 0.8954(2) 0.0290(8) Uani 1 1 d . . . . .
H13 H -0.192273 0.095957 0.911223 0.035 Uiso 1 1 calc R U . . .
C14 C -0.0762(3) 0.0343(3) 0.89833(19) 0.0256(8) Uani 1 1 d . . . . .
C15 C -0.1252(3) -0.0734(3) 0.9226(2) 0.0337(9) Uani 1 1 d . . . . .
H15A H -0.144746 -0.132446 0.881221 0.051 Uiso 1 1 calc R U . . .
H15B H -0.194914 -0.085358 0.943054 0.051 Uiso 1 1 calc R U . . .
H15C H -0.067698 -0.072767 0.959368 0.051 Uiso 1 1 calc R U . . .
C16 C 0.5703(4) 0.4223(3) 0.8200(2) 0.0363(9) Uani 1 1 d . . . . .
H16A H 0.504073 0.350340 0.817578 0.054 Uiso 1 1 calc R U . . .
H16B H 0.627587 0.439258 0.862638 0.054 Uiso 1 1 calc R U . . .
H16C H 0.605319 0.421606 0.776434 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5307(3) 0.5069(3) 0.8250(2) 0.0278(8) Uani 1 1 d . . . . .
C18 C 0.5930(3) 0.6169(3) 0.8224(2) 0.0313(9) Uani 1 1 d . . . . .
H18 H 0.671972 0.655095 0.817251 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5178(3) 0.6593(3) 0.82885(19) 0.0278(8) Uani 1 1 d . . . . .
C20 C 0.5382(4) 0.7732(3) 0.8277(2) 0.0360(9) Uani 1 1 d . . . . .
H20A H 0.498124 0.774277 0.782092 0.054 Uiso 1 1 calc R U . . .
H20B H 0.621292 0.821920 0.832192 0.054 Uiso 1 1 calc R U . . .
H20C H 0.508515 0.797907 0.868098 0.054 Uiso 1 1 calc R U . . .
C21 C 0.1675(4) 0.3200(3) 1.0138(2) 0.0334(9) Uani 1 1 d . . . . .
H21A H 0.163468 0.261016 0.977269 0.050 Uiso 1 1 calc R U . . .
H21B H 0.093491 0.295650 1.031244 0.050 Uiso 1 1 calc R U . . .
H21C H 0.229159 0.338868 1.054201 0.050 Uiso 1 1 calc R U . . .
C22 C 0.1927(3) 0.4180(3) 0.98108(19) 0.0248(8) Uani 1 1 d . . . . .
C23 C 0.1807(4) 0.5081(3) 1.0093(2) 0.0354(9) Uani 1 1 d . . . . .
H23 H 0.153656 0.519350 1.053006 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2157(4) 0.5779(3) 0.9618(2) 0.0353(9) Uani 1 1 d . . . . .
C25 C 0.2202(5) 0.6874(4) 0.9657(3) 0.0614(16) Uani 1 1 d . . . . .
H25A H 0.300279 0.743412 0.967905 0.092 Uiso 1 1 calc R U . . .
H25B H 0.191151 0.704536 1.008965 0.092 Uiso 1 1 calc R U . . .
H25C H 0.172197 0.685955 0.922695 0.092 Uiso 1 1 calc R U . . .
C26 C 0.0078(4) 0.2668(4) 0.6549(2) 0.0423(10) Uani 1 1 d . . . . .
H26A H -0.073411 0.250019 0.652036 0.063 Uiso 1 1 calc R U . . .
H26B H 0.022426 0.219113 0.682910 0.063 Uiso 1 1 calc R U . . .
H26C H 0.024799 0.254823 0.606134 0.063 Uiso 1 1 calc R U . . .
C27 C 0.0831(3) 0.3827(3) 0.6908(2) 0.0310(9) Uani 1 1 d . . . . .
C28 C 0.0916(3) 0.4774(3) 0.6700(2) 0.0344(9) Uani 1 1 d . . . . .
H28 H 0.049638 0.481753 0.628352 0.041 Uiso 1 1 calc R U . . .
C29 C 0.1731(3) 0.5632(3) 0.7218(2) 0.0302(9) Uani 1 1 d . . . . .
C30 C 0.2171(4) 0.6829(4) 0.7257(2) 0.0439(11) Uani 1 1 d . . . . .
H30A H 0.296650 0.715787 0.715949 0.066 Uiso 1 1 calc R U . . .
H30B H 0.215608 0.717055 0.774011 0.066 Uiso 1 1 calc R U . . .
H30C H 0.168073 0.694513 0.689682 0.066 Uiso 1 1 calc R U . . .
C31 C 0.3791(4) 0.3452(3) 0.6550(2) 0.0405(10) Uani 1 1 d . . . . .
H31A H 0.349962 0.291507 0.608834 0.049 Uiso 1 1 calc R U . . .
H31B H 0.462098 0.367594 0.669035 0.049 Uiso 1 1 calc R U . . .
C32 C 0.3642(4) 0.4444(3) 0.6454(2) 0.0382(10) Uani 1 1 d . . . . .
H32A H 0.280775 0.420091 0.631419 0.046 Uiso 1 1 calc R U . . .
H32B H 0.390488 0.495293 0.692701 0.046 Uiso 1 1 calc R U . . .
C33 C 0.4280(4) 0.5070(3) 0.5902(2) 0.0348(9) Uani 1 1 d . . . . .
H33A H 0.391324 0.463578 0.540846 0.042 Uiso 1 1 calc R U . . .
H33B H 0.509397 0.521230 0.597942 0.042 Uiso 1 1 calc R U . . .
C34 C 0.4236(4) 0.6149(3) 0.5985(2) 0.0328(9) Uani 1 1 d . . . . .
H34A H 0.461833 0.657436 0.647892 0.039 Uiso 1 1 calc R U . . .
H34B H 0.341692 0.598917 0.593560 0.039 Uiso 1 1 calc R U . . .
C35 C 0.5144(3) 0.8318(3) 0.58548(19) 0.0232(7) Uani 1 1 d . . . . .
C36 C 0.6118(3) 0.8934(3) 0.64186(19) 0.0217(7) Uani 1 1 d . . . . .
C37 C 0.6048(3) 0.9671(3) 0.69614(19) 0.0227(7) Uani 1 1 d . . . . .
H37 H 0.668460 1.007024 0.734397 0.027 Uiso 1 1 calc R U . . .
C38 C 0.5095(3) 0.9851(3) 0.69713(19) 0.0238(8) Uani 1 1 d . . . . .
C39 C 0.4231(3) 0.9344(3) 0.63753(19) 0.0242(8) Uani 1 1 d . . . . .
H39 H 0.360088 0.950221 0.635441 0.029 Uiso 1 1 calc R U . . .
C40 C 0.4238(3) 0.8607(3) 0.58008(19) 0.0239(8) Uani 1 1 d . . . . .
C41 C 0.7272(3) 0.8877(3) 0.64602(19) 0.0245(8) Uani 1 1 d . . . . .
C42 C 0.7177(4) 0.7841(3) 0.6703(2) 0.0358(9) Uani 1 1 d . . . . .
H42A H 0.663223 0.719579 0.634135 0.054 Uiso 1 1 calc R U . . .
H42B H 0.690053 0.779481 0.716750 0.054 Uiso 1 1 calc R U . . .
H42C H 0.793861 0.787045 0.675547 0.054 Uiso 1 1 calc R U . . .
C43 C 0.7728(3) 0.8982(4) 0.5736(2) 0.0357(9) Uani 1 1 d . . . . .
H43A H 0.713816 0.841044 0.534938 0.053 Uiso 1 1 calc R U . . .
H43B H 0.843080 0.890100 0.576884 0.053 Uiso 1 1 calc R U . . .
H43C H 0.790480 0.970194 0.562956 0.053 Uiso 1 1 calc R U . . .
C44 C 0.8234(3) 0.9834(3) 0.7014(2) 0.0379(10) Uani 1 1 d . . . . .
H44A H 0.897165 0.983257 0.697910 0.057 Uiso 1 1 calc R U . . .
H44B H 0.805526 0.975780 0.750098 0.057 Uiso 1 1 calc R U . . .
H44C H 0.828987 1.052442 0.691541 0.057 Uiso 1 1 calc R U . . .
C45 C 0.3273(3) 0.8187(3) 0.5130(2) 0.0313(9) Uani 1 1 d . . . . .
C46 C 0.2635(4) 0.8874(4) 0.5155(3) 0.0475(12) Uani 1 1 d . . . . .
H46A H 0.319693 0.964907 0.521507 0.071 Uiso 1 1 calc R U . . .
H46B H 0.221066 0.876479 0.556286 0.071 Uiso 1 1 calc R U . . .
H46C H 0.209133 0.864746 0.470438 0.071 Uiso 1 1 calc R U . . .
C47 C 0.3798(4) 0.8323(4) 0.4433(2) 0.0416(10) Uani 1 1 d . . . . .
H47A H 0.317718 0.802497 0.401586 0.062 Uiso 1 1 calc R U . . .
H47B H 0.425181 0.792920 0.439449 0.062 Uiso 1 1 calc DR U . . .
H47C H 0.430135 0.910053 0.444610 0.062 Uiso 1 1 calc R U . . .
C48 C 0.2342(3) 0.7002(3) 0.5082(2) 0.0383(10) Uani 1 1 d . . . . .
H48A H 0.171953 0.680335 0.468000 0.058 Uiso 1 1 calc R U . . .
H48B H 0.202835 0.693358 0.553407 0.058 Uiso 1 1 calc R U . . .
H48C H 0.268547 0.651283 0.500214 0.058 Uiso 1 1 calc R U . . .
C49 C 0.5061(3) 1.0631(3) 0.7613(2) 0.0284(8) Uani 1 1 d . . . . .
C50 C 0.5184(5) 1.0215(4) 0.8315(2) 0.0502(12) Uani 1 1 d . . . . .
H50A H 0.453042 0.948918 0.828682 0.075 Uiso 1 1 calc R U . . .
H50B H 0.519358 1.072274 0.872923 0.075 Uiso 1 1 calc R U . . .
H50C H 0.590764 1.017075 0.837338 0.075 Uiso 1 1 calc R U . . .
C51 C 0.3961(4) 1.0729(4) 0.7556(2) 0.0417(10) Uani 1 1 d . . . . .
H51A H 0.389450 1.104587 0.713501 0.063 Uiso 1 1 calc R U . . .
H51B H 0.398103 1.120279 0.799389 0.063 Uiso 1 1 calc R U . . .
H51C H 0.329500 1.000299 0.750176 0.063 Uiso 1 1 calc R U . . .
C52 C 0.6092(4) 1.1774(4) 0.7685(3) 0.0508(13) Uani 1 1 d . . . . .
H52A H 0.601297 1.207561 0.725838 0.076 Uiso 1 1 calc R U . . .
H52B H 0.681162 1.172172 0.772284 0.076 Uiso 1 1 calc R U . . .
H52C H 0.611017 1.225435 0.811826 0.076 Uiso 1 1 calc R U . . .
C53 C -0.0984(5) 0.6102(4) 0.5303(3) 0.0621(14) Uani 1 1 d . . . . .
H53A H -0.091987 0.546665 0.507056 0.093 Uiso 1 1 calc R U . . .
H53B H -0.021899 0.667581 0.554857 0.093 Uiso 1 1 calc R U . . .
H53C H -0.128767 0.637932 0.493631 0.093 Uiso 1 1 calc R U . . .
C54 C -0.1791(4) 0.5772(4) 0.5846(3) 0.0505(12) Uani 1 1 d . . . . .
H54A H -0.187328 0.640616 0.607477 0.061 Uiso 1 1 calc R U . . .
H54B H -0.256452 0.518859 0.560144 0.061 Uiso 1 1 calc R U . . .
C55 C -0.2098(4) 0.4961(4) 0.6873(3) 0.0517(12) Uani 1 1 d . . . . .
H55A H -0.282046 0.431428 0.661805 0.062 Uiso 1 1 calc R U . . .
H55B H -0.229741 0.551901 0.710126 0.062 Uiso 1 1 calc R U . . .
C56 C -0.1515(5) 0.4647(6) 0.7434(4) 0.084(2) Uani 1 1 d . . . . .
H56A H -0.129492 0.411453 0.720279 0.126 Uiso 1 1 calc R U . . .
H56B H -0.204415 0.432153 0.776846 0.126 Uiso 1 1 calc R U . . .
H56C H -0.082153 0.529784 0.770061 0.126 Uiso 1 1 calc R U . . .
B1 B 0.1018(4) 0.0224(3) 0.8570(2) 0.0235(8) Uani 1 1 d . . . . .
H1 H 0.068589 -0.047994 0.874711 0.028 Uiso 1 1 calc R U . . .
B2 B 0.2998(4) 0.5812(3) 0.8429(2) 0.0245(9) Uani 1 1 d . . . . .
H2 H 0.317086 0.659496 0.851983 0.029 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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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'
B B 0.0090 0.0039 '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'
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 N11 87.11(10) . . ?
O1 U1 N5 118.62(10) . . ?
N11 U1 N5 153.01(9) . . ?
O1 U1 N7 75.62(10) . . ?
N11 U1 N7 79.64(9) . . ?
N5 U1 N7 98.03(9) . . ?
O1 U1 N3 141.27(10) . . ?
N11 U1 N3 92.51(9) . . ?
N5 U1 N3 72.80(9) . . ?
N7 U1 N3 142.31(9) . . ?
O1 U1 N1 76.63(9) . . ?
N11 U1 N1 117.09(9) . . ?
N5 U1 N1 79.42(9) . . ?
N7 U1 N1 146.61(9) . . ?
N3 U1 N1 69.18(9) . . ?
O1 U1 N9 139.35(9) . . ?
N11 U1 N9 72.49(9) . . ?
N5 U1 N9 81.88(9) . . ?
N7 U1 N9 66.48(9) . . ?
N3 U1 N9 75.97(9) . . ?
N1 U1 N9 143.96(9) . . ?
C35 P1 C34 96.55(17) . . ?
C35 P1 H1D 117.2(11) . . ?
C34 P1 H1D 107.2(14) . . ?
C31 O1 U1 156.5(2) . . ?
C54 O2 C55 112.8(4) . . ?
C2 N1 N2 105.9(3) . . ?
C2 N1 U1 134.5(2) . . ?
N2 N1 U1 119.6(2) . . ?
C4 N2 N1 110.2(3) . . ?
C4 N2 B1 128.1(3) . . ?
N1 N2 B1 121.7(3) . . ?
C12 N3 N4 106.1(3) . . ?
C12 N3 U1 133.9(2) . . ?
N4 N3 U1 119.6(2) . . ?
C14 N4 N3 109.7(3) . . ?
C14 N4 B1 126.9(3) . . ?
N3 N4 B1 123.1(3) . . ?
C7 N5 N6 106.5(3) . . ?
C7 N5 U1 130.9(2) . . ?
N6 N5 U1 117.4(2) . . ?
C9 N6 N5 109.3(3) . . ?
C9 N6 B1 126.9(3) . . ?
N5 N6 B1 123.6(3) . . ?
C17 N7 N8 106.4(3) . . ?
C17 N7 U1 129.1(2) . . ?
N8 N7 U1 121.1(2) . . ?
C19 N8 N7 109.4(3) . . ?
C19 N8 B2 128.5(3) . . ?
N7 N8 B2 122.0(3) . . ?
C22 N9 N10 105.7(3) . . ?
C22 N9 U1 134.7(2) . . ?
N10 N9 U1 117.6(2) . . ?
C24 N10 N9 109.9(3) . . ?
C24 N10 B2 126.9(3) . . ?
N9 N10 B2 123.2(3) . . ?
C27 N11 N12 106.4(3) . . ?
C27 N11 U1 127.5(2) . . ?
N12 N11 U1 122.8(2) . . ?
C29 N12 N11 109.8(3) . . ?
C29 N12 B2 129.3(3) . . ?
N11 N12 B2 120.8(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.9(3) . . ?
N1 C2 C1 123.1(3) . . ?
C3 C2 C1 127.0(4) . . ?
C4 C3 C2 106.6(3) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
N2 C4 C3 107.4(3) . . ?
N2 C4 C5 123.4(3) . . ?
C3 C4 C5 129.1(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 C8 109.7(3) . . ?
N5 C7 C6 121.1(3) . . ?
C8 C7 C6 129.0(3) . . ?
C9 C8 C7 106.2(3) . . ?
C9 C8 H8 126.9 . . ?
C7 C8 H8 126.9 . . ?
N6 C9 C8 108.2(3) . . ?
N6 C9 C10 123.0(3) . . ?
C8 C9 C10 128.8(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 110.0(3) . . ?
N3 C12 C11 121.7(3) . . ?
C13 C12 C11 128.3(3) . . ?
C14 C13 C12 106.4(3) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 H13 126.8 . . ?
N4 C14 C13 107.7(3) . . ?
N4 C14 C15 123.6(3) . . ?
C13 C14 C15 128.7(3) . . ?
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 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 C18 110.1(3) . . ?
N7 C17 C16 121.2(3) . . ?
C18 C17 C16 128.7(4) . . ?
C19 C18 C17 106.2(3) . . ?
C19 C18 H18 126.9 . . ?
C17 C18 H18 126.9 . . ?
N8 C19 C18 107.8(3) . . ?
N8 C19 C20 123.1(4) . . ?
C18 C19 C20 129.1(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C22 C23 110.2(3) . . ?
N9 C22 C21 123.0(3) . . ?
C23 C22 C21 126.8(3) . . ?
C24 C23 C22 106.4(3) . . ?
C24 C23 H23 126.8 . . ?
C22 C23 H23 126.8 . . ?
N10 C24 C23 107.8(3) . . ?
N10 C24 C25 123.2(4) . . ?
C23 C24 C25 129.0(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N11 C27 C28 109.9(4) . . ?
N11 C27 C26 120.9(3) . . ?
C28 C27 C26 129.2(4) . . ?
C29 C28 C27 106.2(3) . . ?
C29 C28 H28 126.9 . . ?
C27 C28 H28 126.9 . . ?
N12 C29 C28 107.7(3) . . ?
N12 C29 C30 123.5(4) . . ?
C28 C29 C30 128.8(4) . . ?
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 . . ?
O1 C31 C32 109.7(3) . . ?
O1 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
O1 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C31 115.9(3) . . ?
C33 C32 H32A 108.3 . . ?
C31 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C32 C33 C34 108.6(3) . . ?
C32 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
C34 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C33 C34 P1 114.7(3) . . ?
C33 C34 H34A 108.6 . . ?
P1 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
P1 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C40 C35 C36 119.0(3) . . ?
C40 C35 P1 120.1(3) . . ?
C36 C35 P1 119.9(3) . . ?
C37 C36 C35 117.9(3) . . ?
C37 C36 C41 117.2(3) . . ?
C35 C36 C41 124.9(3) . . ?
C38 C37 C36 123.4(3) . . ?
C38 C37 H37 118.3 . . ?
C36 C37 H37 118.3 . . ?
C39 C38 C37 117.2(3) . . ?
C39 C38 C49 122.9(3) . . ?
C37 C38 C49 119.9(3) . . ?
C38 C39 C40 123.1(3) . . ?
C38 C39 H39 118.4 . . ?
C40 C39 H39 118.4 . . ?
C39 C40 C35 118.3(3) . . ?
C39 C40 C45 117.5(3) . . ?
C35 C40 C45 124.2(3) . . ?
C44 C41 C42 105.4(3) . . ?
C44 C41 C43 104.9(3) . . ?
C42 C41 C43 110.6(3) . . ?
C44 C41 C36 111.5(3) . . ?
C42 C41 C36 112.7(3) . . ?
C43 C41 C36 111.2(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 C45 C46 106.0(3) . . ?
C48 C45 C47 111.0(3) . . ?
C46 C45 C47 105.2(3) . . ?
C48 C45 C40 112.8(3) . . ?
C46 C45 C40 111.0(3) . . ?
C47 C45 C40 110.6(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 C52 108.7(3) . . ?
C51 C49 C38 114.0(3) . . ?
C52 C49 C38 109.5(3) . . ?
C51 C49 C50 107.9(3) . . ?
C52 C49 C50 107.7(4) . . ?
C38 C49 C50 108.9(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O2 C54 C53 108.9(4) . . ?
O2 C54 H54A 109.9 . . ?
C53 C54 H54A 109.9 . . ?
O2 C54 H54B 109.9 . . ?
C53 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
O2 C55 C56 108.8(4) . . ?
O2 C55 H55A 109.9 . . ?
C56 C55 H55A 109.9 . . ?
O2 C55 H55B 109.9 . . ?
C56 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N2 B1 N4 109.1(3) . . ?
N2 B1 N6 111.0(3) . . ?
N4 B1 N6 112.8(3) . . ?
N2 B1 H1 107.9 . . ?
N4 B1 H1 107.9 . . ?
N6 B1 H1 107.9 . . ?
N10 B2 N8 111.0(3) . . ?
N10 B2 N12 110.4(3) . . ?
N8 B2 N12 110.6(3) . . ?
N10 B2 H2 108.3 . . ?
N8 B2 H2 108.3 . . ?
N12 B2 H2 108.3 . . ?
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 2.157(2) . ?
U1 N11 2.564(3) . ?
U1 N5 2.596(3) . ?
U1 N7 2.623(3) . ?
U1 N3 2.651(3) . ?
U1 N1 2.731(3) . ?
U1 N9 2.737(3) . ?
P1 C35 1.852(4) . ?
P1 C34 1.858(4) . ?
P1 H1D 1.33(4) . ?
O1 C31 1.398(5) . ?
O2 C54 1.407(6) . ?
O2 C55 1.424(5) . ?
N1 C2 1.348(4) . ?
N1 N2 1.379(4) . ?
N2 C4 1.352(4) . ?
N2 B1 1.532(5) . ?
N3 C12 1.342(4) . ?
N3 N4 1.381(4) . ?
N4 C14 1.355(4) . ?
N4 B1 1.550(5) . ?
N5 C7 1.347(5) . ?
N5 N6 1.378(4) . ?
N6 C9 1.352(4) . ?
N6 B1 1.554(5) . ?
N7 C17 1.343(5) . ?
N7 N8 1.376(4) . ?
N8 C19 1.361(5) . ?
N8 B2 1.546(5) . ?
N9 C22 1.355(4) . ?
N9 N10 1.377(4) . ?
N10 C24 1.357(5) . ?
N10 B2 1.539(5) . ?
N11 C27 1.341(5) . ?
N11 N12 1.376(4) . ?
N12 C29 1.352(4) . ?
N12 B2 1.559(5) . ?
C1 C2 1.486(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.388(5) . ?
C3 C4 1.374(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.495(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.493(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.387(5) . ?
C8 C9 1.374(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.499(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.495(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.389(5) . ?
C13 C14 1.371(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.503(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.491(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.387(5) . ?
C18 C19 1.372(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.495(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.493(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.384(5) . ?
C23 C24 1.372(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.498(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.484(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.392(5) . ?
C28 C29 1.375(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.492(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.520(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.517(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.525(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.423(5) . ?
C35 C36 1.429(5) . ?
C36 C37 1.395(5) . ?
C36 C41 1.553(5) . ?
C37 C38 1.389(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(5) . ?
C38 C49 1.538(5) . ?
C39 C40 1.398(5) . ?
C39 H39 0.9500 . ?
C40 C45 1.557(5) . ?
C41 C44 1.534(5) . ?
C41 C42 1.536(5) . ?
C41 C43 1.543(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48 1.535(5) . ?
C45 C46 1.536(6) . ?
C45 C47 1.537(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.512(5) . ?
C49 C52 1.536(6) . ?
C49 C50 1.548(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.507(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.486(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
B1 H1 1.0000 . ?
B2 H2 1.0000 . ?
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
C2 N1 N2 C4 0.7(4) . . . . ?
U1 N1 N2 C4 -178.3(2) . . . . ?
C2 N1 N2 B1 -177.3(3) . . . . ?
U1 N1 N2 B1 3.8(4) . . . . ?
C12 N3 N4 C14 0.9(4) . . . . ?
U1 N3 N4 C14 174.5(2) . . . . ?
C12 N3 N4 B1 174.9(3) . . . . ?
U1 N3 N4 B1 -11.4(4) . . . . ?
C7 N5 N6 C9 -2.3(4) . . . . ?
U1 N5 N6 C9 154.9(2) . . . . ?
C7 N5 N6 B1 172.0(3) . . . . ?
U1 N5 N6 B1 -30.7(4) . . . . ?
C17 N7 N8 C19 0.5(4) . . . . ?
U1 N7 N8 C19 -160.3(2) . . . . ?
C17 N7 N8 B2 178.5(3) . . . . ?
U1 N7 N8 B2 17.7(4) . . . . ?
C22 N9 N10 C24 -1.4(4) . . . . ?
U1 N9 N10 C24 164.7(3) . . . . ?
C22 N9 N10 B2 176.1(3) . . . . ?
U1 N9 N10 B2 -17.7(4) . . . . ?
C27 N11 N12 C29 -0.4(4) . . . . ?
U1 N11 N12 C29 160.4(2) . . . . ?
C27 N11 N12 B2 177.6(3) . . . . ?
U1 N11 N12 B2 -21.6(4) . . . . ?
N2 N1 C2 C3 -0.7(4) . . . . ?
U1 N1 C2 C3 178.1(2) . . . . ?
N2 N1 C2 C1 179.2(4) . . . . ?
U1 N1 C2 C1 -2.1(6) . . . . ?
N1 C2 C3 C4 0.4(4) . . . . ?
C1 C2 C3 C4 -179.4(4) . . . . ?
N1 N2 C4 C3 -0.4(4) . . . . ?
B1 N2 C4 C3 177.4(3) . . . . ?
N1 N2 C4 C5 -178.9(3) . . . . ?
B1 N2 C4 C5 -1.1(6) . . . . ?
C2 C3 C4 N2 0.0(4) . . . . ?
C2 C3 C4 C5 178.3(4) . . . . ?
N6 N5 C7 C8 2.5(4) . . . . ?
U1 N5 C7 C8 -150.5(2) . . . . ?
N6 N5 C7 C6 -173.5(3) . . . . ?
U1 N5 C7 C6 33.5(5) . . . . ?
N5 C7 C8 C9 -1.7(4) . . . . ?
C6 C7 C8 C9 173.9(4) . . . . ?
N5 N6 C9 C8 1.3(4) . . . . ?
B1 N6 C9 C8 -172.8(3) . . . . ?
N5 N6 C9 C10 -176.7(3) . . . . ?
B1 N6 C9 C10 9.1(6) . . . . ?
C7 C8 C9 N6 0.2(4) . . . . ?
C7 C8 C9 C10 178.1(4) . . . . ?
N4 N3 C12 C13 -0.5(4) . . . . ?
U1 N3 C12 C13 -172.9(2) . . . . ?
N4 N3 C12 C11 179.0(3) . . . . ?
U1 N3 C12 C11 6.6(5) . . . . ?
N3 C12 C13 C14 0.0(4) . . . . ?
C11 C12 C13 C14 -179.5(4) . . . . ?
N3 N4 C14 C13 -0.9(4) . . . . ?
B1 N4 C14 C13 -174.6(3) . . . . ?
N3 N4 C14 C15 175.8(3) . . . . ?
B1 N4 C14 C15 2.1(6) . . . . ?
C12 C13 C14 N4 0.5(4) . . . . ?
C12 C13 C14 C15 -175.9(4) . . . . ?
N8 N7 C17 C18 -0.1(4) . . . . ?
U1 N7 C17 C18 158.6(2) . . . . ?
N8 N7 C17 C16 -180.0(3) . . . . ?
U1 N7 C17 C16 -21.3(5) . . . . ?
N7 C17 C18 C19 -0.3(4) . . . . ?
C16 C17 C18 C19 179.6(4) . . . . ?
N7 N8 C19 C18 -0.6(4) . . . . ?
B2 N8 C19 C18 -178.5(3) . . . . ?
N7 N8 C19 C20 178.4(3) . . . . ?
B2 N8 C19 C20 0.6(6) . . . . ?
C17 C18 C19 N8 0.5(4) . . . . ?
C17 C18 C19 C20 -178.4(4) . . . . ?
N10 N9 C22 C23 1.3(4) . . . . ?
U1 N9 C22 C23 -161.3(3) . . . . ?
N10 N9 C22 C21 -178.3(3) . . . . ?
U1 N9 C22 C21 19.1(6) . . . . ?
N9 C22 C23 C24 -0.7(5) . . . . ?
C21 C22 C23 C24 178.9(4) . . . . ?
N9 N10 C24 C23 1.0(5) . . . . ?
B2 N10 C24 C23 -176.4(4) . . . . ?
N9 N10 C24 C25 -179.0(4) . . . . ?
B2 N10 C24 C25 3.5(7) . . . . ?
C22 C23 C24 N10 -0.2(5) . . . . ?
C22 C23 C24 C25 179.8(5) . . . . ?
N12 N11 C27 C28 0.3(4) . . . . ?
U1 N11 C27 C28 -159.2(3) . . . . ?
N12 N11 C27 C26 -179.4(3) . . . . ?
U1 N11 C27 C26 21.1(5) . . . . ?
N11 C27 C28 C29 -0.1(4) . . . . ?
C26 C27 C28 C29 179.5(4) . . . . ?
N11 N12 C29 C28 0.3(4) . . . . ?
B2 N12 C29 C28 -177.5(3) . . . . ?
N11 N12 C29 C30 -178.9(3) . . . . ?
B2 N12 C29 C30 3.3(6) . . . . ?
C27 C28 C29 N12 -0.1(4) . . . . ?
C27 C28 C29 C30 179.0(4) . . . . ?
U1 O1 C31 C32 -24.1(9) . . . . ?
O1 C31 C32 C33 178.7(4) . . . . ?
C31 C32 C33 C34 -168.7(4) . . . . ?
C32 C33 C34 P1 -177.8(3) . . . . ?
C35 P1 C34 C33 -159.5(3) . . . . ?
C34 P1 C35 C40 -85.5(3) . . . . ?
C34 P1 C35 C36 82.2(3) . . . . ?
C40 C35 C36 C37 10.6(5) . . . . ?
P1 C35 C36 C37 -157.3(3) . . . . ?
C40 C35 C36 C41 -167.2(3) . . . . ?
P1 C35 C36 C41 24.9(5) . . . . ?
C35 C36 C37 C38 -1.5(5) . . . . ?
C41 C36 C37 C38 176.4(3) . . . . ?
C36 C37 C38 C39 -6.2(5) . . . . ?
C36 C37 C38 C49 176.6(3) . . . . ?
C37 C38 C39 C40 5.0(5) . . . . ?
C49 C38 C39 C40 -177.9(3) . . . . ?
C38 C39 C40 C35 3.9(5) . . . . ?
C38 C39 C40 C45 -174.0(3) . . . . ?
C36 C35 C40 C39 -11.8(5) . . . . ?
P1 C35 C40 C39 156.1(3) . . . . ?
C36 C35 C40 C45 166.0(3) . . . . ?
P1 C35 C40 C45 -26.1(5) . . . . ?
C37 C36 C41 C44 -12.4(4) . . . . ?
C35 C36 C41 C44 165.4(3) . . . . ?
C37 C36 C41 C42 105.9(4) . . . . ?
C35 C36 C41 C42 -76.3(4) . . . . ?
C37 C36 C41 C43 -129.1(3) . . . . ?
C35 C36 C41 C43 48.6(5) . . . . ?
C39 C40 C45 C48 -105.7(4) . . . . ?
C35 C40 C45 C48 76.5(5) . . . . ?
C39 C40 C45 C46 13.0(5) . . . . ?
C35 C40 C45 C46 -164.8(4) . . . . ?
C39 C40 C45 C47 129.3(4) . . . . ?
C35 C40 C45 C47 -48.5(5) . . . . ?
C39 C38 C49 C51 4.1(5) . . . . ?
C37 C38 C49 C51 -178.9(3) . . . . ?
C39 C38 C49 C52 -117.9(4) . . . . ?
C37 C38 C49 C52 59.2(5) . . . . ?
C39 C38 C49 C50 124.6(4) . . . . ?
C37 C38 C49 C50 -58.3(5) . . . . ?
C55 O2 C54 C53 -174.4(4) . . . . ?
C54 O2 C55 C56 -176.4(5) . . . . ?
C4 N2 B1 N4 -115.2(4) . . . . ?
N1 N2 B1 N4 62.3(4) . . . . ?
C4 N2 B1 N6 119.9(4) . . . . ?
N1 N2 B1 N6 -62.6(4) . . . . ?
C14 N4 B1 N2 113.7(4) . . . . ?
N3 N4 B1 N2 -59.2(4) . . . . ?
C14 N4 B1 N6 -122.5(4) . . . . ?
N3 N4 B1 N6 64.6(4) . . . . ?
C9 N6 B1 N2 -102.8(4) . . . . ?
N5 N6 B1 N2 83.8(4) . . . . ?
C9 N6 B1 N4 134.4(3) . . . . ?
N5 N6 B1 N4 -39.0(4) . . . . ?
C24 N10 B2 N8 127.1(4) . . . . ?
N9 N10 B2 N8 -50.0(5) . . . . ?
C24 N10 B2 N12 -109.9(4) . . . . ?
N9 N10 B2 N12 73.0(4) . . . . ?
C19 N8 B2 N10 -130.3(4) . . . . ?
N7 N8 B2 N10 52.1(4) . . . . ?
C19 N8 B2 N12 106.8(4) . . . . ?
N7 N8 B2 N12 -70.8(4) . . . . ?
C29 N12 B2 N10 127.8(4) . . . . ?
N11 N12 B2 N10 -49.8(4) . . . . ?
C29 N12 B2 N8 -109.0(4) . . . . ?
N11 N12 B2 N8 73.4(4) . . . . ?
