#------------------------------------------------------------------------------
#$Date: 2017-09-30 06:01:18 +0300 (Sat, 30 Sep 2017) $
#$Revision: 201541 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/43/7044366.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_7044366
loop_
_publ_author_name
'Hohloch, Stephan'
'Garner, Mary E.'
'Parker, Bernard F.'
'Arnold, John'
_publ_section_title
;
 New supporting ligands in actinide chemistry: tetramethyltetraazaannulene
 complexes with thorium and uranium
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02682J
_journal_year                    2017
_chemical_formula_sum            'C22 H22 I2 N4 U'
_chemical_formula_weight         834.26
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-28 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.619(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.9913(12)
_cell_length_b                   10.6874(6)
_cell_length_c                   23.2926(13)
_cell_measurement_reflns_used    8333
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.7
_cell_volume                     4711.8(5)
_computing_cell_refinement       'Bruker ApexII suite, 2015'
_computing_data_collection       'Bruker ApexII suite, 2015'
_computing_data_reduction        'Bruker ApexII suite, 2015'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1304
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            116475
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.732
_exptl_absorpt_coefficient_mu    9.526
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_correction_T_min  0.2373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_exptl_crystal_preparation       radioactive
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         12.344
_refine_diff_density_min         -3.220
_refine_diff_density_rms         0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8771
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0652
_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)+(0.0503P)²+314.2215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8333
_reflns_number_total             8771
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02682j2.cif
_cod_data_source_block           shelx_CCDC11
_cod_database_code               7044366
_shelx_shelxl_version_number     2014/7
_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   0.449
_shelx_estimated_absorpt_t_max   0.449
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
N10B N 0.0237(6) 0.3672(12) 0.2462(5) 0.016(3) Uani 1 1 d . . .
N10A N 0.4902(6) 0.6325(11) 0.7756(6) 0.014(2) Uani 1 1 d . . .
N20 N 0.2146(6) 0.3674(11) 0.7300(5) 0.013(2) Uani 1 1 d . . .
N20B N 0.0741(6) 0.3680(11) 0.3809(6) 0.013(2) Uani 1 1 d . . .
N10C N 0.2815(6) 0.6321(11) 0.2659(6) 0.016(3) Uani 1 1 d . . .
N20C N 0.1918(6) 0.6319(11) 0.1355(5) 0.012(2) Uani 1 1 d . . .
N20A N 0.4458(6) 0.6340(11) 0.6452(5) 0.015(2) Uani 1 1 d . . .
N10 N 0.2916(6) 0.3680(11) 0.8623(6) 0.017(3) Uani 1 1 d . . .
C20 C 0.2151(7) 0.3158(14) 0.6748(6) 0.013(3) Uani 1 1 d . . .
C20A C 0.4677(7) 0.6834(14) 0.6003(6) 0.015(3) Uani 1 1 d . . .
C25 C 0.2195(7) 0.3807(15) 0.6253(7) 0.018(3) Uani 1 1 d . . .
H25 H 0.2202 0.4695 0.6257 0.022 Uiso 1 1 calc R U .
C25A C 0.4942(8) 0.6195(16) 0.5635(7) 0.020(3) Uani 1 1 d . . .
H25A H 0.4933 0.5307 0.5620 0.024 Uiso 1 1 calc R U .
C30C C 0.3560(8) 0.4406(14) 0.3049(7) 0.023(3) Uani 1 1 d . . .
H30A H 0.3648 0.3657 0.2852 0.034 Uiso 1 1 calc R U .
H30B H 0.4004 0.4861 0.3278 0.034 Uiso 1 1 calc R U .
H30C H 0.3366 0.4161 0.3347 0.034 Uiso 1 1 calc R U .
C28C C 0.2826(7) 0.4876(13) 0.1889(7) 0.014(3) Uani 1 1 d . . .
H28C H 0.3142 0.4343 0.1811 0.017 Uiso 1 1 calc R U .
C27 C 0.1895(8) 0.4772(14) 0.7387(7) 0.017(3) Uani 1 1 d . U .
C27C C 0.2200(7) 0.5221(14) 0.1350(7) 0.014(3) Uani 1 1 d . . .
C10A C 0.5427(7) 0.6843(14) 0.8313(6) 0.015(3) Uani 1 1 d . U .
C29C C 0.3036(7) 0.5241(15) 0.2537(7) 0.020(3) Uani 1 1 d . . .
C20B C 0.0616(7) 0.3160(13) 0.4306(6) 0.013(3) Uani 1 1 d . U .
C28A C 0.4127(8) 0.4883(13) 0.7030(7) 0.017(3) Uani 1 1 d . . .
H28A H 0.3743 0.4350 0.6976 0.020 Uiso 1 1 calc R U .
C29B C 0.0580(8) 0.4761(14) 0.2566(7) 0.019(3) Uani 1 1 d . . .
C26C C 0.1914(7) 0.4349(14) 0.0791(7) 0.018(3) Uani 1 1 d . . .
H26A H 0.2204 0.3591 0.0891 0.027 Uiso 1 1 calc R U .
H26B H 0.1426 0.4125 0.0698 0.027 Uiso 1 1 calc R U .
H26C H 0.1923 0.4762 0.0419 0.027 Uiso 1 1 calc R U .
C27A C 0.4188(7) 0.5221(13) 0.6472(7) 0.015(3) Uani 1 1 d . . .
C20C C 0.1260(7) 0.6835(14) 0.0941(6) 0.013(3) Uani 1 1 d . . .
C27B C 0.1006(7) 0.4776(13) 0.3780(7) 0.015(3) Uani 1 1 d . . .
C29A C 0.4573(8) 0.5246(14) 0.7663(7) 0.017(3) Uani 1 1 d . . .
C28B C 0.1032(7) 0.5123(13) 0.3194(7) 0.015(3) Uani 1 1 d . . .
H28B H 0.1405 0.5673 0.3235 0.018 Uiso 1 1 calc R U .
C15A C 0.5965(8) 0.6189(16) 0.8815(7) 0.022(3) Uani 1 1 d . . .
H15A H 0.5979 0.5300 0.8809 0.026 Uiso 1 1 calc R U .
C14A C 0.6468(8) 0.6838(17) 0.9312(7) 0.024(3) Uani 1 1 d . . .
H14A H 0.6819 0.6396 0.9659 0.029 Uiso 1 1 calc R U .
C10C C 0.2919(7) 0.6838(16) 0.3243(7) 0.019(3) Uani 1 1 d . . .
C30A C 0.4612(9) 0.4401(15) 0.8202(7) 0.024(3) Uani 1 1 d . . .
H30D H 0.4327 0.3649 0.8024 0.035 Uiso 1 1 calc R U .
H30E H 0.5104 0.4161 0.8462 0.035 Uiso 1 1 calc R U .
H30F H 0.4429 0.4849 0.8466 0.035 Uiso 1 1 calc R U .
C25C C 0.0633(7) 0.6189(14) 0.0617(6) 0.015(3) Uani 1 1 d . . .
H25C H 0.0632 0.5300 0.0614 0.018 Uiso 1 1 calc R U .
C26B C 0.1330(9) 0.5661(15) 0.4326(7) 0.024(3) Uani 1 1 d . . .
H26D H 0.1490 0.6415 0.4187 0.036 Uiso 1 1 calc R U .
H26E H 0.0979 0.5890 0.4480 0.036 Uiso 1 1 calc R U .
H26F H 0.1734 0.5257 0.4671 0.036 Uiso 1 1 calc R U .
C24B C 0.0364(8) 0.3147(15) 0.5226(7) 0.021(3) Uani 1 1 d . . .
H24B H 0.0289 0.3589 0.5546 0.025 Uiso 1 1 calc R U .
C14C C 0.3024(7) 0.6867(17) 0.4316(7) 0.024(3) Uani 1 1 d . . .
H14C H 0.3071 0.6431 0.4688 0.029 Uiso 1 1 calc R U .
C25B C 0.0474(8) 0.3810(15) 0.4758(7) 0.022(3) Uani 1 1 d . . .
H25B H 0.0452 0.4698 0.4748 0.026 Uiso 1 1 calc R U .
C10 C 0.3530(8) 0.3167(14) 0.9104(7) 0.017(3) Uani 1 1 d . . .
C26A C 0.3911(8) 0.4333(14) 0.5911(7) 0.021(3) Uani 1 1 d . . .
H26G H 0.3738 0.3568 0.6028 0.032 Uiso 1 1 calc R U .
H26H H 0.3523 0.4733 0.5550 0.032 Uiso 1 1 calc R U .
H26I H 0.4292 0.4122 0.5792 0.032 Uiso 1 1 calc R U .
C15C C 0.2955(7) 0.6186(15) 0.3778(7) 0.020(3) Uani 1 1 d . . .
H15C H 0.2934 0.5298 0.3776 0.024 Uiso 1 1 calc R U .
C29 C 0.2614(8) 0.4779(15) 0.8592(7) 0.021(3) Uani 1 1 d . . .
C24A C 0.5223(8) 0.6876(16) 0.5284(7) 0.023(3) Uani 1 1 d . . .
H24A H 0.5418 0.6440 0.5041 0.028 Uiso 1 1 calc R U .
C24 C 0.2230(8) 0.3146(15) 0.5739(7) 0.022(3) Uani 1 1 d . U .
H24 H 0.2253 0.3591 0.5395 0.026 Uiso 1 1 calc R U .
C10B C -0.0250(7) 0.3172(14) 0.1887(7) 0.016(3) Uani 1 1 d . . .
C15B C -0.0727(8) 0.3807(18) 0.1355(7) 0.025(3) Uani 1 1 d . . .
H15B H -0.0744 0.4695 0.1356 0.030 Uiso 1 1 calc R U .
C28 C 0.2030(8) 0.5116(13) 0.8011(7) 0.019(3) Uani 1 1 d . . .
H28 H 0.1687 0.5644 0.8051 0.023 Uiso 1 1 calc R U .
C24C C 0.0004(7) 0.6846(14) 0.0294(6) 0.017(3) Uani 1 1 d . . .
H24C H -0.0426 0.6403 0.0074 0.020 Uiso 1 1 calc R U .
C30B C 0.0562(9) 0.5579(15) 0.2025(8) 0.025(3) Uani 1 1 d . . .
H30G H 0.0845 0.6333 0.2201 0.038 Uiso 1 1 calc R U .
H30H H 0.0756 0.5113 0.1775 0.038 Uiso 1 1 calc R U .
H30I H 0.0073 0.5819 0.1751 0.038 Uiso 1 1 calc R U .
C26 C 0.1437(8) 0.5603(15) 0.6845(7) 0.023(3) Uani 1 1 d . . .
H26J H 0.1313 0.6357 0.7014 0.034 Uiso 1 1 calc R U .
H26K H 0.1695 0.5841 0.6597 0.034 Uiso 1 1 calc R U .
H26L H 0.1006 0.5153 0.6570 0.034 Uiso 1 1 calc R U .
C30 C 0.2825(9) 0.5638(15) 0.9156(8) 0.026(4) Uani 1 1 d . . .
H30J H 0.2537 0.6399 0.9030 0.038 Uiso 1 1 calc R U .
H30K H 0.2751 0.5215 0.9495 0.038 Uiso 1 1 calc R U .
H30L H 0.3325 0.5860 0.9311 0.038 Uiso 1 1 calc R U .
C15 C 0.4120(8) 0.3806(17) 0.9533(8) 0.028(4) Uani 1 1 d . . .
H15 H 0.4130 0.4695 0.9529 0.033 Uiso 1 1 calc R U .
C14B C -0.1182(9) 0.314(2) 0.0821(8) 0.035(4) Uani 1 1 d . . .
H14B H -0.1496 0.3578 0.0452 0.042 Uiso 1 1 calc R U .
C14 C 0.4700(10) 0.3139(19) 0.9972(9) 0.036(4) Uani 1 1 d . . .
H14 H 0.5097 0.3579 1.0273 0.043 Uiso 1 1 calc R U .
U1B U 0.11505(4) 0.2500 0.32001(3) 0.01130(18) Uani 1 2 d S T P
I2B I 0.26677(7) 0.2500 0.42675(6) 0.0187(3) Uani 1 2 d S T P
I1B I 0.17092(7) 0.2500 0.21888(6) 0.0198(3) Uani 1 2 d S T P
U1C U 0.29381(4) 0.7500 0.18738(3) 0.01049(18) Uani 1 2 d S T P
I2C I 0.32383(8) 0.7500 0.06968(6) 0.0207(3) Uani 1 2 d S T P
I1C I 0.45107(7) 0.7500 0.27776(7) 0.0204(3) Uani 1 2 d S T P
U1A U 0.39873(4) 0.7500 0.70166(3) 0.01178(18) Uani 1 2 d S T P
I2A I 0.25316(7) 0.7500 0.58610(6) 0.0195(3) Uani 1 2 d S T P
I1A I 0.33620(7) 0.7500 0.79777(7) 0.0211(3) Uani 1 2 d S T P
U1 U 0.19155(4) 0.2500 0.80257(4) 0.01269(19) Uani 1 2 d S T P
I1 I 0.15282(7) 0.2500 0.91588(6) 0.0176(3) Uani 1 2 d S T P
I2 I 0.03781(7) 0.2500 0.70167(7) 0.0188(3) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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_
_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
C29B N10B C10B 128.5(13) . .
C29B N10B U1B 97.4(9) . .
C10B N10B U1B 122.4(10) . .
C29A N10A C10A 130.1(12) . .
C29A N10A U1A 98.4(9) . .
C10A N10A U1A 122.7(9) . .
C27 N20 C20 130.1(12) . .
C27 N20 U1 98.3(8) . .
C20 N20 U1 122.8(9) . .
C27B N20B C20B 129.1(12) . .
C27B N20B U1B 100.1(9) . .
C20B N20B U1B 122.5(9) . .
C29C N10C C10C 129.5(13) . .
C29C N10C U1C 97.8(9) . .
C10C N10C U1C 121.9(10) . .
C27C N20C C20C 130.8(12) . .
C27C N20C U1C 99.9(8) . .
C20C N20C U1C 123.6(9) . .
C27A N20A C20A 129.8(12) . .
C27A N20A U1A 99.7(8) . .
C20A N20A U1A 125.1(9) . .
C29 N10 C10 130.1(13) . .
C29 N10 U1 99.3(9) . .
C10 N10 U1 123.1(9) . .
C25 C20 N20 126.6(14) . .
C25 C20 C20 120.1(9) . 4_565
N20 C20 C20 113.1(8) . 4_565
C25A C20A N20A 128.3(14) . .
C25A C20A C20A 119.5(9) . 4_575
N20A C20A C20A 111.9(8) . 4_575
C20 C25 C24 120.1(15) . .
C20A C25A C24A 119.2(16) . .
C27C C28C C29C 127.4(13) . .
C27C C28C U1C 77.4(8) . .
C29C C28C U1C 75.7(8) . .
N20 C27 C28 118.1(13) . .
N20 C27 C26 122.8(13) . .
C28 C27 C26 119.0(13) . .
N20 C27 U1 53.9(7) . .
C28 C27 U1 74.5(8) . .
C26 C27 U1 143.7(10) . .
N20C C27C C28C 118.1(13) . .
N20C C27C C26C 123.3(12) . .
C28C C27C C26C 118.6(13) . .
N20C C27C U1C 53.2(7) . .
C28C C27C U1C 73.7(8) . .
C26C C27C U1C 147.1(10) . .
C10A C10A N10A 113.2(8) 4_575 .
C10A C10A C15A 119.7(10) 4_575 .
N10A C10A C15A 126.7(14) . .
N10C C29C C28C 119.3(13) . .
N10C C29C C30C 123.3(14) . .
C28C C29C C30C 117.2(14) . .
N10C C29C U1C 54.7(7) . .
C28C C29C U1C 74.9(8) . .
C30C C29C U1C 142.2(10) . .
C25B C20B N20B 126.9(13) . .
C25B C20B C20B 119.8(9) . 4_565
N20B C20B C20B 113.3(7) . 4_565
C27A C28A C29A 127.5(14) . .
C27A C28A U1A 77.6(8) . .
C29A C28A U1A 76.0(8) . .
N10B C29B C28B 119.8(13) . .
N10B C29B C30B 122.2(14) . .
C28B C29B C30B 117.7(13) . .
N10B C29B U1B 54.6(7) . .
C28B C29B U1B 75.5(8) . .
C30B C29B U1B 141.3(10) . .
N20A C27A C28A 118.2(13) . .
N20A C27A C26A 122.9(13) . .
C28A C27A C26A 118.8(13) . .
N20A C27A U1A 53.0(7) . .
C28A C27A U1A 73.7(8) . .
C26A C27A U1A 147.3(10) . .
C25C C20C N20C 126.6(13) . .
C25C C20C C20C 119.9(9) . 4_575
N20C C20C C20C 113.0(8) . 4_575
N20B C27B C28B 118.2(13) . .
N20B C27B C26B 124.6(13) . .
C28B C27B C26B 117.1(13) . .
N20B C27B U1B 53.1(7) . .
C28B C27B U1B 73.6(8) . .
C26B C27B U1B 147.0(10) . .
N10A C29A C28A 118.3(13) . .
N10A C29A C30A 123.4(14) . .
C28A C29A C30A 118.2(13) . .
N10A C29A U1A 54.2(7) . .
C28A C29A U1A 74.9(8) . .
C30A C29A U1A 143.4(10) . .
C29B C28B C27B 128.9(13) . .
C29B C28B U1B 75.5(9) . .
C27B C28B U1B 77.1(8) . .
C14A C15A C10A 119.8(16) . .
C15A C14A C14A 120.4(10) . 4_575
N10C C10C C15C 126.5(15) . .
N10C C10C C10C 113.4(8) . 4_575
C15C C10C C10C 119.9(10) . 4_575
C20C C25C C24C 119.9(14) . .
C24B C24B C25B 120.4(9) 4_565 .
C14C C14C C15C 121.3(10) 4_575 .
C20B C25B C24B 119.8(15) . .
C15 C10 N10 127.4(14) . .
C15 C10 C10 119.5(10) . 4_565
N10 C10 C10 113.0(8) . 4_565
C10C C15C C14C 118.8(15) . .
N10 C29 C28 118.2(13) . .
N10 C29 C30 122.8(14) . .
C28 C29 C30 118.9(14) . .
N10 C29 U1 53.5(7) . .
C28 C29 U1 73.6(8) . .
C30 C29 U1 145.3(10) . .
C24A C24A C25A 121.3(10) 4_575 .
C24 C24 C25 119.8(9) 4_565 .
C15B C10B N10B 128.1(14) . .
C15B C10B C10B 119.3(10) . 4_565
N10B C10B C10B 112.5(8) . 4_565
C10B C15B C14B 119.9(17) . .
C27 C28 C29 128.6(14) . .
C27 C28 U1 76.8(9) . .
C29 C28 U1 77.3(9) . .
C25C C24C C24C 120.2(9) . 4_575
C10 C15 C14 119.9(17) . .
C14B C14B C15B 120.8(11) 4_565 .
C14 C14 C15 120.6(11) 4_565 .
N10B U1B N10B 65.6(6) . 4_565
N10B U1B N20B 109.9(4) . 4_565
N10B U1B N20B 75.7(4) 4_565 4_565
N10B U1B N20B 75.7(4) . .
N10B U1B N20B 109.9(4) 4_565 .
N20B U1B N20B 65.7(6) 4_565 .
N10B U1B C28B 54.1(4) . .
N10B U1B C28B 119.5(4) 4_565 .
N20B U1B C28B 119.3(4) 4_565 .
N20B U1B C28B 53.6(4) . .
N10B U1B C28B 119.5(4) . 4_565
N10B U1B C28B 54.1(4) 4_565 4_565
N20B U1B C28B 53.6(4) 4_565 4_565
N20B U1B C28B 119.3(4) . 4_565
C28B U1B C28B 170.1(6) . 4_565
N10B U1B C29B 92.7(4) . 4_565
N10B U1B C29B 28.0(4) 4_565 4_565
N20B U1B C29B 70.6(4) 4_565 4_565
N20B U1B C29B 126.9(4) . 4_565
C28B U1B C29B 146.7(4) . 4_565
C28B U1B C29B 29.0(4) 4_565 4_565
N10B U1B C29B 28.0(4) . .
N10B U1B C29B 92.7(4) 4_565 .
N20B U1B C29B 126.9(4) 4_565 .
N20B U1B C29B 70.6(4) . .
C28B U1B C29B 29.0(4) . .
C28B U1B C29B 146.7(4) 4_565 .
C29B U1B C29B 118.3(6) 4_565 .
N10B U1B C27B 126.0(4) . 4_565
N10B U1B C27B 70.6(4) 4_565 4_565
N20B U1B C27B 26.8(4) 4_565 4_565
N20B U1B C27B 91.8(4) . 4_565
C28B U1B C27B 145.3(4) . 4_565
C28B U1B C27B 29.3(4) 4_565 4_565
C29B U1B C27B 53.8(4) 4_565 4_565
C29B U1B C27B 150.4(4) . 4_565
N10B U1B C27B 70.6(4) . .
N10B U1B C27B 126.0(4) 4_565 .
N20B U1B C27B 91.8(4) 4_565 .
N20B U1B C27B 26.8(4) . .
C28B U1B C27B 29.3(4) . .
C28B U1B C27B 145.3(4) 4_565 .
C29B U1B C27B 150.4(4) 4_565 .
C29B U1B C27B 53.8(4) . .
C27B U1B C27B 116.5(6) 4_565 .
N10B U1B I1B 84.2(3) . .
N10B U1B I1B 84.2(3) 4_565 .
N20B U1B I1B 147.0(3) 4_565 .
N20B U1B I1B 147.0(3) . .
C28B U1B I1B 93.4(3) . .
C28B U1B I1B 93.4(3) 4_565 .
C29B U1B I1B 79.3(3) 4_565 .
C29B U1B I1B 79.3(3) . .
C27B U1B I1B 121.2(3) 4_565 .
C27B U1B I1B 121.2(3) . .
N10B U1B I2B 146.7(3) . .
N10B U1B I2B 146.7(3) 4_565 .
N20B U1B I2B 91.9(3) 4_565 .
N20B U1B I2B 91.9(3) . .
C28B U1B I2B 93.6(3) . .
C28B U1B I2B 93.6(3) 4_565 .
C29B U1B I2B 118.7(3) 4_565 .
C29B U1B I2B 118.7(3) . .
C27B U1B I2B 84.4(3) 4_565 .
C27B U1B I2B 84.4(3) . .
I1B U1B I2B 90.84(4) . .
N20C U1C N20C 65.8(6) . 4_575
N20C U1C N10C 108.2(4) . 4_575
N20C U1C N10C 74.0(4) 4_575 4_575
N20C U1C N10C 74.0(4) . .
N20C U1C N10C 108.2(4) 4_575 .
N10C U1C N10C 65.6(6) 4_575 .
N20C U1C C28C 53.3(4) . .
N20C U1C C28C 119.0(4) 4_575 .
N10C U1C C28C 119.4(4) 4_575 .
N10C U1C C28C 54.0(4) . .
N20C U1C C28C 118.9(4) . 4_575
N20C U1C C28C 53.3(4) 4_575 4_575
N10C U1C C28C 54.0(4) 4_575 4_575
N10C U1C C28C 119.4(4) . 4_575
C28C U1C C28C 169.7(6) . 4_575
N20C U1C C29C 125.5(4) . 4_575
N20C U1C C29C 69.7(4) 4_575 4_575
N10C U1C C29C 27.6(4) 4_575 4_575
N10C U1C C29C 92.2(4) . 4_575
C28C U1C C29C 146.2(4) . 4_575
C28C U1C C29C 29.4(4) 4_575 4_575
N20C U1C C29C 69.7(4) . .
N20C U1C C29C 125.5(4) 4_575 .
N10C U1C C29C 92.2(4) 4_575 .
N10C U1C C29C 27.6(4) . .
C28C U1C C29C 29.4(4) . .
C28C U1C C29C 146.2(4) 4_575 .
C29C U1C C29C 117.4(6) 4_575 .
N20C U1C C27C 27.0(4) . .
N20C U1C C27C 91.9(4) 4_575 .
N10C U1C C27C 125.0(4) 4_575 .
N10C U1C C27C 69.6(4) . .
C28C U1C C27C 28.9(4) . .
C28C U1C C27C 145.1(4) 4_575 .
C29C U1C C27C 149.2(4) 4_575 .
C29C U1C C27C 53.4(4) . .
N20C U1C C27C 91.9(4) . 4_575
N20C U1C C27C 27.0(4) 4_575 4_575
N10C U1C C27C 69.6(4) 4_575 4_575
N10C U1C C27C 125.0(4) . 4_575
C28C U1C C27C 145.1(4) . 4_575
C28C U1C C27C 28.9(4) 4_575 4_575
C29C U1C C27C 53.4(4) 4_575 4_575
C29C U1C C27C 149.2(4) . 4_575
C27C U1C C27C 116.7(6) . 4_575
N20C U1C I1C 146.8(3) . .
N20C U1C I1C 146.8(3) 4_575 .
N10C U1C I1C 85.0(3) 4_575 .
N10C U1C I1C 85.0(3) . .
C28C U1C I1C 93.6(3) . .
C28C U1C I1C 93.6(3) 4_575 .
C29C U1C I1C 79.7(3) 4_575 .
C29C U1C I1C 79.7(3) . .
C27C U1C I1C 121.2(3) . .
C27C U1C I1C 121.2(3) 4_575 .
N20C U1C I2C 92.0(3) . .
N20C U1C I2C 92.0(3) 4_575 .
N10C U1C I2C 147.0(3) 4_575 .
N10C U1C I2C 147.0(3) . .
C28C U1C I2C 93.5(3) . .
C28C U1C I2C 93.5(3) 4_575 .
C29C U1C I2C 119.6(3) 4_575 .
C29C U1C I2C 119.6(3) . .
C27C U1C I2C 84.3(3) . .
C27C U1C I2C 84.3(3) 4_575 .
I1C U1C I2C 92.16(4) . .
N20A U1A N20A 64.7(6) 4_575 .
N20A U1A N10A 107.0(4) 4_575 .
N20A U1A N10A 73.3(4) . .
N20A U1A N10A 73.3(4) 4_575 4_575
N20A U1A N10A 107.0(4) . 4_575
N10A U1A N10A 65.7(6) . 4_575
N20A U1A C28A 53.5(4) 4_575 4_575
N20A U1A C28A 118.1(4) . 4_575
N10A U1A C28A 118.8(4) . 4_575
N10A U1A C28A 53.4(4) 4_575 4_575
N20A U1A C28A 118.1(4) 4_575 .
N20A U1A C28A 53.5(4) . .
N10A U1A C28A 53.4(4) . .
N10A U1A C28A 118.8(4) 4_575 .
C28A U1A C28A 168.5(6) 4_575 .
N20A U1A C29A 69.7(4) 4_575 4_575
N20A U1A C29A 124.4(4) . 4_575
N10A U1A C29A 92.1(4) . 4_575
N10A U1A C29A 27.4(4) 4_575 4_575
C28A U1A C29A 29.1(4) 4_575 4_575
C28A U1A C29A 145.4(4) . 4_575
N20A U1A C29A 124.4(4) 4_575 .
N20A U1A C29A 69.7(4) . .
N10A U1A C29A 27.4(4) . .
N10A U1A C29A 92.1(4) 4_575 .
C28A U1A C29A 145.4(4) 4_575 .
C28A U1A C29A 29.1(4) . .
C29A U1A C29A 117.0(6) 4_575 .
N20A U1A C27A 91.3(4) 4_575 .
N20A U1A C27A 27.3(4) . .
N10A U1A C27A 68.5(4) . .
N10A U1A C27A 123.9(4) 4_575 .
C28A U1A C27A 144.8(4) 4_575 .
C28A U1A C27A 28.7(4) . .
C29A U1A C27A 148.1(4) 4_575 .
C29A U1A C27A 52.9(4) . .
N20A U1A C27A 27.3(4) 4_575 4_575
N20A U1A C27A 91.3(4) . 4_575
N10A U1A C27A 123.9(4) . 4_575
N10A U1A C27A 68.5(4) 4_575 4_575
C28A U1A C27A 28.7(4) 4_575 4_575
C28A U1A C27A 144.8(4) . 4_575
C29A U1A C27A 52.9(4) 4_575 4_575
C29A U1A C27A 148.1(4) . 4_575
C27A U1A C27A 116.8(6) . 4_575
N20A U1A I1A 147.4(3) 4_575 .
N20A U1A I1A 147.4(3) . .
N10A U1A I1A 86.3(3) . .
N10A U1A I1A 86.3(3) 4_575 .
C28A U1A I1A 93.9(3) 4_575 .
C28A U1A I1A 93.9(3) . .
C29A U1A I1A 80.5(3) 4_575 .
C29A U1A I1A 80.5(3) . .
C27A U1A I1A 121.3(3) . .
C27A U1A I1A 121.3(3) 4_575 .
N20A U1A I2A 90.5(3) 4_575 .
N20A U1A I2A 90.5(3) . .
N10A U1A I2A 147.2(3) . .
N10A U1A I2A 147.2(3) 4_575 .
C28A U1A I2A 94.0(3) 4_575 .
C28A U1A I2A 94.0(3) . .
C29A U1A I2A 120.3(3) 4_575 .
C29A U1A I2A 120.3(3) . .
C27A U1A I2A 83.9(3) . .
C27A U1A I2A 83.9(3) 4_575 .
I1A U1A I2A 93.58(4) . .
N20 U1 N20 65.5(6) 4_565 .
N20 U1 N10 108.1(4) 4_565 .
N20 U1 N10 74.0(4) . .
N20 U1 N10 74.0(4) 4_565 4_565
N20 U1 N10 108.1(4) . 4_565
N10 U1 N10 65.7(6) . 4_565
N20 U1 C28 118.9(4) 4_565 .
N20 U1 C28 53.5(4) . .
N10 U1 C28 53.7(4) . .
N10 U1 C28 119.2(4) 4_565 .
N20 U1 C28 53.5(4) 4_565 4_565
N20 U1 C28 118.9(4) . 4_565
N10 U1 C28 119.2(4) . 4_565
N10 U1 C28 53.7(4) 4_565 4_565
C28 U1 C28 169.5(6) . 4_565
N20 U1 C27 27.8(4) 4_565 4_565
N20 U1 C27 92.4(4) . 4_565
N10 U1 C27 125.7(4) . 4_565
N10 U1 C27 69.8(4) 4_565 4_565
C28 U1 C27 145.8(4) . 4_565
C28 U1 C27 28.8(4) 4_565 4_565
N20 U1 C27 92.4(4) 4_565 .
N20 U1 C27 27.8(4) . .
N10 U1 C27 69.8(4) . .
N10 U1 C27 125.7(4) 4_565 .
C28 U1 C27 28.8(4) . .
C28 U1 C27 145.8(4) 4_565 .
C27 U1 C27 117.7(6) 4_565 .
N20 U1 C29 124.8(4) 4_565 .
N20 U1 C29 69.4(4) . .
N10 U1 C29 27.2(4) . .
N10 U1 C29 92.0(5) 4_565 .
C28 U1 C29 29.1(4) . .
C28 U1 C29 145.7(5) 4_565 .
C27 U1 C29 149.4(4) 4_565 .
C27 U1 C29 53.2(4) . .
N20 U1 C29 69.4(4) 4_565 4_565
N20 U1 C29 124.8(4) . 4_565
N10 U1 C29 92.0(4) . 4_565
N10 U1 C29 27.2(4) 4_565 4_565
C28 U1 C29 145.7(5) . 4_565
C28 U1 C29 29.1(4) 4_565 4_565
C27 U1 C29 53.2(4) 4_565 4_565
C27 U1 C29 149.4(4) . 4_565
C29 U1 C29 117.1(7) . 4_565
N20 U1 I2 85.6(3) 4_565 .
N20 U1 I2 85.6(3) . .
N10 U1 I2 147.0(3) . .
N10 U1 I2 147.0(3) 4_565 .
C28 U1 I2 93.3(3) . .
C28 U1 I2 93.3(3) 4_565 .
C27 U1 I2 80.0(3) 4_565 .
C27 U1 I2 80.0(3) . .
C29 U1 I2 121.0(3) . .
C29 U1 I2 121.0(3) 4_565 .
N20 U1 I1 147.2(3) 4_565 .
N20 U1 I1 147.2(3) . .
N10 U1 I1 89.5(3) . .
N10 U1 I1 89.5(3) 4_565 .
C28 U1 I1 93.8(3) . .
C28 U1 I1 93.8(3) 4_565 .
C27 U1 I1 119.9(3) 4_565 .
C27 U1 I1 119.9(3) . .
C29 U1 I1 83.0(3) . .
C29 U1 I1 83.0(3) 4_565 .
I2 U1 I1 94.40(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N10B C29B 1.33(2) .
N10B C10B 1.394(19) .
N10B U1B 2.313(11) .
N10A C29A 1.313(19) .
N10A C10A 1.404(18) .
N10A U1A 2.317(12) .
N20 C27 1.338(19) .
N20 C20 1.403(17) .
N20 U1 2.317(11) .
N20B C27B 1.311(18) .
N20B C20B 1.406(17) .
N20B U1B 2.323(11) .
N10C C29C 1.32(2) .
N10C C10C 1.394(19) .
N10C U1C 2.327(12) .
N20C C27C 1.318(18) .
N20C C20C 1.410(17) .
N20C U1C 2.324(11) .
N20A C27A 1.332(19) .
N20A C20A 1.414(18) .
N20A U1A 2.317(12) .
N10 C29 1.32(2) .
N10 C10 1.404(19) .
N10 U1 2.326(12) .
C20 C25 1.38(2) .
C20 C20 1.41(3) 4_565
C20A C25A 1.39(2) .
C20A C20A 1.42(3) 4_575
C25 C24 1.42(2) .
C25A C24A 1.40(2) .
C30C C29C 1.51(2) .
C28C C27C 1.419(19) .
C28C C29C 1.43(2) .
C28C U1C 2.815(14) .
C27 C28 1.40(2) .
C27 C26 1.50(2) .
C27 U1 2.838(15) .
C27C C26C 1.50(2) .
C27C U1C 2.862(14) .
C10A C10A 1.40(3) 4_575
C10A C15A 1.41(2) .
C29C U1C 2.825(15) .
C20B C25B 1.40(2) .
C20B C20B 1.41(3) 4_565
C28A C27A 1.41(2) .
C28A C29A 1.42(2) .
C28A U1A 2.811(14) .
C29B C28B 1.41(2) .
C29B C30B 1.52(2) .
C29B U1B 2.815(15) .
C27A C26A 1.51(2) .
C27A U1A 2.860(14) .
C20C C25C 1.39(2) .
C20C C20C 1.42(3) 4_575
C27B C28B 1.44(2) .
C27B C26B 1.49(2) .
C27B U1B 2.860(14) .
C29A C30A 1.52(2) .
C29A U1A 2.825(14) .
C28B U1B 2.814(14) .
C15A C14A 1.37(2) .
C14A C14A 1.42(4) 4_575
C10C C15C 1.40(2) .
C10C C10C 1.41(3) 4_575
C25C C24C 1.39(2) .
C24B C24B 1.38(3) 4_565
C24B C25B 1.40(2) .
C14C C14C 1.35(4) 4_575
C14C C15C 1.40(2) .
C10 C15 1.39(2) .
C10 C10 1.43(3) 4_565
C29 C28 1.42(2) .
C29 C30 1.50(2) .
C29 U1 2.855(15) .
C24A C24A 1.33(4) 4_575
C24 C24 1.38(3) 4_565
C10B C15B 1.39(2) .
C10B C10B 1.44(3) 4_565
C15B C14B 1.39(2) .
C28 U1 2.808(14) .
C24C C24C 1.40(3) 4_575
C15 C14 1.40(3) .
C14B C14B 1.37(4) 4_565
C14 C14 1.37(4) 4_565
U1B N10B 2.313(11) 4_565
U1B N20B 2.323(11) 4_565
U1B C28B 2.814(14) 4_565
U1B C29B 2.815(15) 4_565
U1B C27B 2.860(14) 4_565
U1B I1B 3.0517(15) .
U1B I2B 3.0784(15) .
U1C N20C 2.324(11) 4_575
U1C N10C 2.327(12) 4_575
U1C C28C 2.815(14) 4_575
U1C C29C 2.825(15) 4_575
U1C C27C 2.862(14) 4_575
U1C I1C 3.0527(15) .
U1C I2C 3.0670(15) .
U1A N20A 2.316(12) 4_575
U1A N10A 2.317(12) 4_575
U1A C28A 2.811(14) 4_575
U1A C29A 2.825(15) 4_575
U1A C27A 2.860(14) 4_575
U1A I1A 3.0456(15) .
U1A I2A 3.0774(15) .
U1 N20 2.317(11) 4_565
U1 N10 2.326(12) 4_565
U1 C28 2.808(14) 4_565
U1 C27 2.838(15) 4_565
U1 C29 2.855(15) 4_565
U1 I2 3.0626(15) .
U1 I1 3.0792(14) .
