#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:59:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179224 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314641.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_4314641
loop_
_publ_author_name
'Eric J. Schelter'
'Ruilian Wu'
'Brian L. Scott'
'Joe D. Thompson'
'Thibault Cantat'
'Kevin D. John'
'Enrique R. Batista'
'David E. Morris'
'Jaqueline L. Kiplinger'
_publ_contact_author_address
;Los Alamos National Laboratory
Los Alamos, NM
87545
U.S.A.
;
_publ_contact_author_email       kiplinger@lanl.gov
_publ_contact_author_fax         505-667-9905
_publ_contact_author_name        'Jaqueline L. Kiplinger'
_publ_contact_author_phone       505-665-9553
_publ_section_title
;
 Actinide Redox-Active Ligand Complexes: Reversible Intramolecular
 Electron-Transfer in U(dpp-BIAN)2/U(dpp-BIAN)2(THF)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              924
_journal_page_last               933
_journal_paper_doi               10.1021/ic901636f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C72 H80 N4 U'
_chemical_formula_weight         1239.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.867(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.170(4)
_cell_length_b                   12.2836(19)
_cell_length_c                   39.766(6)
_cell_measurement_temperature    120(1)
_cell_volume                     11936(3)
_computing_cell_refinement       'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_data_collection       'APEX II, v. 1.08 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2009
_diffrn_reflns_av_sigmaI/netI    0.1595
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            111151
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.765
_exptl_absorpt_correction_T_max  0.8974
_exptl_absorpt_correction_T_min  0.7326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1347
_refine_ls_number_reflns         21392
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0339P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                10971
_reflns_number_total             21392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901636f_si_001_1.cif
_cod_data_source_block           apx472
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4314641
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 0.863768(15) 0.59485(3) 0.131410(10) 0.01737(10) Uani 1 1 d . . .
U2 U 0.359333(15) 0.03130(3) 0.130624(10) 0.01847(10) Uani 1 1 d . . .
N1 N 0.7757(3) 0.5417(6) 0.11533(18) 0.0171(19) Uani 1 1 d . . .
N2 N 0.8262(3) 0.7183(6) 0.16095(19) 0.0215(19) Uani 1 1 d . . .
N3 N 0.9337(3) 0.4773(6) 0.15347(19) 0.0193(18) Uani 1 1 d . . .
N4 N 0.9237(3) 0.6465(6) 0.10073(17) 0.0144(17) Uani 1 1 d . . .
N5 N 0.4303(3) -0.0184(6) 0.10738(18) 0.0204(19) Uani 1 1 d . . .
N6 N 0.4218(3) 0.1541(6) 0.15663(18) 0.0193(18) Uani 1 1 d . . .
N7 N 0.3223(3) -0.0918(6) 0.16053(18) 0.0181(18) Uani 1 1 d . . .
N8 N 0.2700(3) 0.0816(6) 0.11526(18) 0.0163(18) Uani 1 1 d . . .
C1 C 0.7580(3) 0.6511(8) 0.1102(2) 0.0162(10) Uani 1 1 d . . .
C2 C 0.7830(3) 0.7362(7) 0.1321(2) 0.0162(10) Uani 1 1 d . . .
C3 C 0.7587(3) 0.8414(8) 0.1172(2) 0.0162(10) Uani 1 1 d . . .
C4 C 0.7197(3) 0.8130(7) 0.0864(2) 0.0162(10) Uani 1 1 d . . .
C5 C 0.7174(3) 0.6996(7) 0.0804(2) 0.0162(10) Uani 1 1 d . . .
C6 C 0.6816(3) 0.6602(8) 0.0516(2) 0.022(2) Uani 1 1 d . . .
H6 H 0.6792 0.5860 0.0470 0.026 Uiso 1 1 calc R . .
C7 C 0.6483(4) 0.7353(8) 0.0291(2) 0.025(2) Uani 1 1 d . . .
H7 H 0.6239 0.7085 0.0094 0.030 Uiso 1 1 calc R . .
C8 C 0.6500(4) 0.8449(8) 0.0346(2) 0.027(2) Uani 1 1 d . . .
H8 H 0.6267 0.8908 0.0192 0.032 Uiso 1 1 calc R . .
C9 C 0.6880(3) 0.8892(7) 0.0642(2) 0.017(2) Uani 1 1 d . . .
C10 C 0.6965(4) 0.9978(8) 0.0731(2) 0.024(2) Uani 1 1 d . . .
H10 H 0.6769 1.0510 0.0587 0.029 Uiso 1 1 calc R . .
C11 C 0.7337(4) 1.0281(7) 0.1032(2) 0.025(2) Uani 1 1 d . . .
H11 H 0.7384 1.1017 0.1086 0.029 Uiso 1 1 calc R . .
C12 C 0.7654(3) 0.9501(7) 0.1263(2) 0.020(2) Uani 1 1 d . . .
H12 H 0.7896 0.9717 0.1468 0.024 Uiso 1 1 calc R . .
C13 C 0.7346(3) 0.4614(7) 0.1026(2) 0.014(2) Uani 1 1 d . . .
C14 C 0.7428(4) 0.3827(7) 0.0782(2) 0.018(2) Uani 1 1 d . . .
C15 C 0.7009(4) 0.3084(7) 0.0651(2) 0.025(2) Uani 1 1 d . . .
H15 H 0.7056 0.2585 0.0485 0.030 Uiso 1 1 calc R . .
C16 C 0.6528(4) 0.3063(8) 0.0759(3) 0.027(3) Uani 1 1 d . . .
H16 H 0.6252 0.2568 0.0666 0.033 Uiso 1 1 calc R . .
C17 C 0.6469(4) 0.3806(7) 0.1010(2) 0.025(2) Uani 1 1 d . . .
H17 H 0.6147 0.3797 0.1086 0.030 Uiso 1 1 calc R . .
C18 C 0.6866(3) 0.4554(7) 0.1154(2) 0.015(2) Uani 1 1 d . . .
C19 C 0.7934(4) 0.3806(8) 0.0640(2) 0.024(2) Uani 1 1 d U . .
H19 H 0.8209 0.4265 0.0791 0.029 Uiso 1 1 calc R . .
C20 C 0.7825(4) 0.4292(9) 0.0276(3) 0.042(3) Uani 1 1 d . . .
H20A H 0.7577 0.3830 0.0117 0.063 Uiso 1 1 calc R . .
H20B H 0.8163 0.4349 0.0206 0.063 Uiso 1 1 calc R . .
H20C H 0.7666 0.5002 0.0277 0.063 Uiso 1 1 calc R . .
C21 C 0.8179(4) 0.2665(8) 0.0644(3) 0.039(3) Uani 1 1 d . . .
H21A H 0.8221 0.2351 0.0870 0.058 Uiso 1 1 calc R . .
H21B H 0.8530 0.2712 0.0590 0.058 Uiso 1 1 calc R . .
H21C H 0.7939 0.2218 0.0475 0.058 Uiso 1 1 calc R . .
C22 C 0.6778(4) 0.5286(7) 0.1438(2) 0.019(2) Uani 1 1 d . . .
H22 H 0.7109 0.5727 0.1517 0.023 Uiso 1 1 calc R . .
C23 C 0.6688(4) 0.4660(8) 0.1747(2) 0.035(3) Uani 1 1 d . . .
H23A H 0.6366 0.4218 0.1677 0.053 Uiso 1 1 calc R . .
H23B H 0.6642 0.5161 0.1923 0.053 Uiso 1 1 calc R . .
H23C H 0.6999 0.4202 0.1837 0.053 Uiso 1 1 calc R . .
C24 C 0.6295(4) 0.6067(8) 0.1319(3) 0.040(3) Uani 1 1 d . . .
H24A H 0.6363 0.6530 0.1139 0.061 Uiso 1 1 calc R . .
H24B H 0.6254 0.6505 0.1511 0.061 Uiso 1 1 calc R . .
H24C H 0.5967 0.5656 0.1232 0.061 Uiso 1 1 calc R . .
C25 C 0.8399(4) 0.8040(7) 0.1862(2) 0.018(2) Uani 1 1 d . . .
C26 C 0.8079(4) 0.8181(8) 0.2101(2) 0.023(2) Uani 1 1 d . . .
C27 C 0.8205(4) 0.9059(8) 0.2331(2) 0.027(2) Uani 1 1 d . . .
H27 H 0.7992 0.9176 0.2489 0.033 Uiso 1 1 calc R . .
C28 C 0.8632(4) 0.9751(8) 0.2329(2) 0.024(2) Uani 1 1 d . . .
H28 H 0.8706 1.0329 0.2484 0.028 Uiso 1 1 calc R . .
C29 C 0.8959(4) 0.9580(7) 0.2091(2) 0.024(2) Uani 1 1 d . . .
H29 H 0.9250 1.0044 0.2089 0.028 Uiso 1 1 calc R . .
C30 C 0.8844(4) 0.8719(7) 0.1861(2) 0.018(2) Uani 1 1 d . . .
C31 C 0.7608(4) 0.7420(9) 0.2122(3) 0.036(3) Uani 1 1 d . . .
H31 H 0.7552 0.6921 0.1925 0.043 Uiso 1 1 calc R . .
C32 C 0.7084(4) 0.7997(10) 0.2102(4) 0.085(5) Uani 1 1 d . . .
H32A H 0.6797 0.7474 0.2091 0.128 Uiso 1 1 calc R . .
H32B H 0.7000 0.8447 0.1899 0.128 Uiso 1 1 calc R . .
H32C H 0.7116 0.8443 0.2305 0.128 Uiso 1 1 calc R . .
C33 C 0.7753(4) 0.6748(9) 0.2446(3) 0.061(4) Uani 1 1 d . . .
H33A H 0.7818 0.7219 0.2645 0.092 Uiso 1 1 calc R . .
H33B H 0.8077 0.6333 0.2449 0.092 Uiso 1 1 calc R . .
H33C H 0.7456 0.6263 0.2452 0.092 Uiso 1 1 calc R . .
C34 C 0.9226(4) 0.8482(8) 0.1625(2) 0.023(2) Uani 1 1 d . . .
H34 H 0.9001 0.8186 0.1409 0.028 Uiso 1 1 calc R . .
C35 C 0.9643(4) 0.7591(8) 0.1788(2) 0.035(3) Uani 1 1 d . . .
H35A H 0.9886 0.7872 0.1994 0.052 Uiso 1 1 calc R . .
H35B H 0.9851 0.7379 0.1626 0.052 Uiso 1 1 calc R . .
H35C H 0.9452 0.6970 0.1847 0.052 Uiso 1 1 calc R . .
C36 C 0.9532(4) 0.9466(8) 0.1531(3) 0.042(3) Uani 1 1 d . . .
H36A H 0.9274 1.0014 0.1425 0.063 Uiso 1 1 calc R . .
H36B H 0.9745 0.9246 0.1372 0.063 Uiso 1 1 calc R . .
H36C H 0.9771 0.9756 0.1737 0.063 Uiso 1 1 calc R . .
C37 C 0.9425(3) 0.4563(7) 0.1212(2) 0.0183(10) Uani 1 1 d . . .
C38 C 0.9526(3) 0.3494(8) 0.1059(2) 0.0183(10) Uani 1 1 d . . .
C39 C 0.9532(3) 0.3756(7) 0.0707(2) 0.0183(10) Uani 1 1 d . . .
C40 C 0.9407(3) 0.4841(7) 0.0628(2) 0.0183(10) Uani 1 1 d . . .
C41 C 0.9349(3) 0.5367(8) 0.0951(2) 0.0183(10) Uani 1 1 d . . .
C42 C 0.9642(4) 0.2459(8) 0.1167(3) 0.026(2) Uani 1 1 d . . .
H42 H 0.9656 0.2272 0.1395 0.031 Uiso 1 1 calc R . .
C43 C 0.9744(4) 0.1652(8) 0.0931(3) 0.036(3) Uani 1 1 d . . .
H43 H 0.9811 0.0938 0.1008 0.043 Uiso 1 1 calc R . .
C44 C 0.9746(4) 0.1904(8) 0.0594(3) 0.030(3) Uani 1 1 d . . .
H44 H 0.9817 0.1366 0.0446 0.035 Uiso 1 1 calc R . .
C45 C 0.9638(4) 0.2982(8) 0.0472(2) 0.020(2) Uani 1 1 d . . .
C46 C 0.9601(4) 0.3395(9) 0.0130(3) 0.031(3) Uani 1 1 d . . .
H46 H 0.9670 0.2933 -0.0039 0.037 Uiso 1 1 calc R . .
C47 C 0.9466(4) 0.4449(8) 0.0050(2) 0.026(2) Uani 1 1 d . . .
H47 H 0.9442 0.4688 -0.0175 0.032 Uiso 1 1 calc R . .
C48 C 0.9361(3) 0.5191(8) 0.0295(2) 0.023(2) Uani 1 1 d . . .
H48 H 0.9261 0.5905 0.0233 0.027 Uiso 1 1 calc R . .
C49 C 0.9501(4) 0.3969(8) 0.1800(2) 0.021(2) Uani 1 1 d . . .
C50 C 0.9102(4) 0.3277(8) 0.1883(2) 0.021(2) Uani 1 1 d . . .
C51 C 0.9284(4) 0.2471(8) 0.2123(3) 0.029(3) Uani 1 1 d . . .
H51 H 0.9030 0.2004 0.2183 0.035 Uiso 1 1 calc R . .
C52 C 0.9824(4) 0.2338(8) 0.2275(2) 0.031(3) Uani 1 1 d . . .
H52 H 0.9934 0.1759 0.2427 0.037 Uiso 1 1 calc R . .
C53 C 1.0210(4) 0.3045(8) 0.2209(3) 0.032(3) Uani 1 1 d . . .
H53 H 1.0576 0.2955 0.2323 0.039 Uiso 1 1 calc R . .
C54 C 1.0060(4) 0.3883(7) 0.1978(2) 0.024(2) Uani 1 1 d . . .
C55 C 0.8498(4) 0.3481(8) 0.1730(2) 0.023(2) Uani 1 1 d . . .
H55 H 0.8459 0.3762 0.1494 0.027 Uiso 1 1 calc R . .
C56 C 0.8141(4) 0.2477(8) 0.1704(3) 0.041(3) Uani 1 1 d . . .
H56A H 0.8273 0.1927 0.1573 0.061 Uiso 1 1 calc R . .
H56B H 0.7771 0.2660 0.1590 0.061 Uiso 1 1 calc R . .
H56C H 0.8153 0.2207 0.1932 0.061 Uiso 1 1 calc R . .
C57 C 0.8301(4) 0.4369(8) 0.1941(2) 0.029(3) Uani 1 1 d . . .
H57A H 0.8316 0.4104 0.2170 0.044 Uiso 1 1 calc R . .
H57B H 0.7931 0.4565 0.1830 0.044 Uiso 1 1 calc R . .
H57C H 0.8532 0.4998 0.1954 0.044 Uiso 1 1 calc R . .
C58 C 1.0481(4) 0.4706(8) 0.1920(2) 0.026(2) Uani 1 1 d . . .
H58 H 1.0297 0.5230 0.1745 0.031 Uiso 1 1 calc R . .
C59 C 1.0731(4) 0.5325(8) 0.2254(2) 0.032(3) Uani 1 1 d . . .
H59A H 1.0445 0.5674 0.2336 0.048 Uiso 1 1 calc R . .
H59B H 1.0980 0.5866 0.2208 0.048 Uiso 1 1 calc R . .
H59C H 1.0924 0.4826 0.2426 0.048 Uiso 1 1 calc R . .
C60 C 1.0936(4) 0.4150(8) 0.1789(3) 0.038(3) Uani 1 1 d . . .
H60A H 1.1107 0.3604 0.1952 0.056 Uiso 1 1 calc R . .
H60B H 1.1204 0.4682 0.1765 0.056 Uiso 1 1 calc R . .
H60C H 1.0784 0.3817 0.1569 0.056 Uiso 1 1 calc R . .
C61 C 0.9494(3) 0.7278(7) 0.0835(2) 0.015(2) Uani 1 1 d U . .
C62 C 1.0068(4) 0.7267(7) 0.0882(2) 0.019(2) Uani 1 1 d . . .
C63 C 1.0293(4) 0.8014(7) 0.0694(2) 0.023(2) Uani 1 1 d . . .
H63 H 1.0667 0.7990 0.0708 0.028 Uiso 1 1 calc R . .
C64 C 0.9973(4) 0.8806(7) 0.0486(2) 0.025(2) Uani 1 1 d . . .
H64 H 1.0132 0.9307 0.0365 0.029 Uiso 1 1 calc R . .
C65 C 0.9424(4) 0.8831(7) 0.0462(2) 0.019(2) Uani 1 1 d . . .
H65 H 0.9215 0.9366 0.0326 0.023 Uiso 1 1 calc R . .
C66 C 0.9158(3) 0.8082(7) 0.0635(2) 0.018(2) Uani 1 1 d . . .
C67 C 1.0453(4) 0.6507(8) 0.1123(2) 0.024(2) Uani 1 1 d . . .
H67 H 1.0240 0.6106 0.1259 0.029 Uiso 1 1 calc R . .
C68 C 1.0724(4) 0.5676(7) 0.0931(2) 0.029(3) Uani 1 1 d . . .
H68A H 1.0447 0.5240 0.0783 0.044 Uiso 1 1 calc R . .
H68B H 1.0962 0.5216 0.1096 0.044 Uiso 1 1 calc R . .
H68C H 1.0932 0.6050 0.0794 0.044 Uiso 1 1 calc R . .
C69 C 1.0899(3) 0.7143(8) 0.1375(2) 0.029(3) Uani 1 1 d . . .
H69A H 1.1140 0.7475 0.1251 0.044 Uiso 1 1 calc R . .
H69B H 1.1103 0.6656 0.1547 0.044 Uiso 1 1 calc R . .
H69C H 1.0733 0.7698 0.1486 0.044 Uiso 1 1 calc R . .
C70 C 0.8554(4) 0.8109(7) 0.0598(2) 0.023(2) Uani 1 1 d . . .
H70 H 0.8485 0.7869 0.0819 0.027 Uiso 1 1 calc R . .
C71 C 0.8260(4) 0.7320(8) 0.0321(2) 0.036(3) Uani 1 1 d . . .
H71A H 0.8292 0.7568 0.0098 0.055 Uiso 1 1 calc R . .
H71B H 0.7880 0.7283 0.0324 0.055 Uiso 1 1 calc R . .
H71C H 0.8422 0.6611 0.0366 0.055 Uiso 1 1 calc R . .
C72 C 0.8310(4) 0.9257(8) 0.0525(3) 0.039(3) Uani 1 1 d . . .
H72A H 0.8504 0.9751 0.0698 0.059 Uiso 1 1 calc R . .
H72B H 0.7931 0.9243 0.0530 0.059 Uiso 1 1 calc R . .
H72C H 0.8343 0.9493 0.0301 0.059 Uiso 1 1 calc R . .
C73 C 0.4435(3) 0.0906(8) 0.1031(2) 0.0180(10) Uani 1 1 d . . .
C74 C 0.4403(3) 0.1744(7) 0.1260(2) 0.0180(10) Uani 1 1 d . . .
C75 C 0.4533(3) 0.2787(8) 0.1116(2) 0.0180(10) Uani 1 1 d . . .
C76 C 0.4655(3) 0.2517(7) 0.0796(2) 0.0180(10) Uani 1 1 d . . .
C77 C 0.4580(3) 0.1396(7) 0.0725(2) 0.0180(10) Uani 1 1 d . . .
C78 C 0.4684(4) 0.0997(8) 0.0425(2) 0.022(2) Uani 1 1 d . . .
H78 H 0.4635 0.0265 0.0367 0.026 Uiso 1 1 calc R . .
C79 C 0.4872(3) 0.1748(8) 0.0207(2) 0.022(2) Uani 1 1 d . . .
H79 H 0.4944 0.1489 0.0002 0.026 Uiso 1 1 calc R . .
C80 C 0.4951(4) 0.2823(8) 0.0281(2) 0.025(2) Uani 1 1 d . . .
H80 H 0.5081 0.3277 0.0131 0.031 Uiso 1 1 calc R . .
C81 C 0.4837(3) 0.3250(8) 0.0586(2) 0.019(2) Uani 1 1 d . . .
C82 C 0.4881(4) 0.4337(8) 0.0705(3) 0.029(3) Uani 1 1 d . . .
H82 H 0.5000 0.4870 0.0574 0.035 Uiso 1 1 calc R . .
C83 C 0.4754(4) 0.4625(8) 0.1008(2) 0.026(2) Uani 1 1 d . . .
H83 H 0.4779 0.5353 0.1075 0.032 Uiso 1 1 calc R . .
C84 C 0.4583(4) 0.3847(7) 0.1224(2) 0.021(2) Uani 1 1 d . . .
H84 H 0.4507 0.4052 0.1433 0.025 Uiso 1 1 calc R . .
C85 C 0.4587(4) -0.0997(7) 0.0935(2) 0.020(2) Uani 1 1 d . . .
C86 C 0.4295(3) -0.1830(7) 0.0721(2) 0.015(2) Uani 1 1 d . . .
C87 C 0.4581(4) -0.2600(7) 0.0589(2) 0.025(2) Uani 1 1 d . . .
H87 H 0.4385 -0.3150 0.0452 0.030 Uiso 1 1 calc R . .
C88 C 0.5144(4) -0.2602(8) 0.0647(2) 0.025(2) Uani 1 1 d . . .
H88 H 0.5325 -0.3115 0.0543 0.030 Uiso 1 1 calc R . .
C89 C 0.5428(4) -0.1822(7) 0.0864(2) 0.021(2) Uani 1 1 d . . .
H89 H 0.5808 -0.1828 0.0911 0.025 Uiso 1 1 calc R . .
C90 C 0.5174(4) -0.1024(7) 0.1015(2) 0.018(2) Uani 1 1 d . . .
C91 C 0.3662(4) -0.1863(8) 0.0622(2) 0.024(2) Uani 1 1 d . . .
H91 H 0.3531 -0.1450 0.0797 0.029 Uiso 1 1 calc R . .
C92 C 0.3437(4) -0.3022(8) 0.0616(3) 0.036(3) Uani 1 1 d . . .
H92A H 0.3046 -0.2996 0.0579 0.054 Uiso 1 1 calc R . .
H92B H 0.3591 -0.3371 0.0834 0.054 Uiso 1 1 calc R . .
H92C H 0.3532 -0.3427 0.0432 0.054 Uiso 1 1 calc R . .
C93 C 0.3452(4) -0.1293(8) 0.0274(2) 0.036(3) Uani 1 1 d . . .
H93A H 0.3588 -0.1664 0.0099 0.053 Uiso 1 1 calc R . .
H93B H 0.3578 -0.0553 0.0291 0.053 Uiso 1 1 calc R . .
H93C H 0.3060 -0.1306 0.0213 0.053 Uiso 1 1 calc R . .
C94 C 0.5516(4) -0.0257(8) 0.1274(2) 0.026(2) Uani 1 1 d . . .
H94 H 0.5271 0.0183 0.1377 0.031 Uiso 1 1 calc R . .
C95 C 0.5901(4) -0.0881(8) 0.1563(2) 0.032(3) Uani 1 1 d . . .
H95A H 0.5701 -0.1438 0.1649 0.049 Uiso 1 1 calc R . .
H95B H 0.6060 -0.0390 0.1748 0.049 Uiso 1 1 calc R . .
H95C H 0.6187 -0.1209 0.1475 0.049 Uiso 1 1 calc R . .
C96 C 0.5857(4) 0.0514(8) 0.1105(3) 0.042(3) Uani 1 1 d . . .
H96A H 0.6087 0.0094 0.0993 0.064 Uiso 1 1 calc R . .
H96B H 0.6081 0.0967 0.1280 0.064 Uiso 1 1 calc R . .
H96C H 0.5617 0.0962 0.0937 0.064 Uiso 1 1 calc R . .
C97 C 0.4346(4) 0.2350(7) 0.1842(2) 0.016(2) Uani 1 1 d . . .
C98 C 0.4899(4) 0.2471(8) 0.2030(2) 0.026(3) Uani 1 1 d . . .
C99 C 0.5015(4) 0.3292(8) 0.2278(2) 0.031(3) Uani 1 1 d . . .
H99 H 0.5377 0.3421 0.2394 0.037 Uiso 1 1 calc R . .
C100 C 0.4605(5) 0.3915(9) 0.2352(3) 0.040(3) Uani 1 1 d . . .
H100 H 0.4690 0.4460 0.2519 0.048 Uiso 1 1 calc R . .
C101 C 0.4066(4) 0.3731(8) 0.2180(2) 0.029(3) Uani 1 1 d . . .
H101 H 0.3790 0.4144 0.2236 0.034 Uiso 1 1 calc R . .
C102 C 0.3930(4) 0.2945(7) 0.1924(2) 0.020(2) Uani 1 1 d . . .
C103 C 0.5354(4) 0.1712(8) 0.1985(2) 0.029(3) Uani 1 1 d . . .
H103 H 0.5194 0.1184 0.1804 0.035 Uiso 1 1 calc R . .
C104 C 0.5788(4) 0.2357(9) 0.1860(3) 0.044(3) Uani 1 1 d . . .
H10A H 0.5628 0.2668 0.1637 0.066 Uiso 1 1 calc R . .
H10B H 0.6082 0.1881 0.1841 0.066 Uiso 1 1 calc R . .
H10C H 0.5926 0.2928 0.2022 0.066 Uiso 1 1 calc R . .
C105 C 0.5603(4) 0.1076(8) 0.2314(2) 0.030(3) Uani 1 1 d . . .
H10D H 0.5786 0.1570 0.2492 0.044 Uiso 1 1 calc R . .
H10E H 0.5862 0.0557 0.2268 0.044 Uiso 1 1 calc R . .
H10F H 0.5319 0.0701 0.2391 0.044 Uiso 1 1 calc R . .
C106 C 0.3338(4) 0.2738(8) 0.1758(2) 0.024(2) Uani 1 1 d . . .
H106 H 0.3326 0.2382 0.1536 0.029 Uiso 1 1 calc R . .
C107 C 0.3092(4) 0.1936(8) 0.1973(3) 0.034(3) Uani 1 1 d . . .
H10G H 0.3307 0.1282 0.2009 0.051 Uiso 1 1 calc R . .
H10H H 0.2724 0.1765 0.1851 0.051 Uiso 1 1 calc R . .
H10I H 0.3090 0.2258 0.2192 0.051 Uiso 1 1 calc R . .
C108 C 0.2986(4) 0.3761(8) 0.1677(2) 0.039(3) Uani 1 1 d . . .
H10J H 0.2966 0.4111 0.1890 0.058 Uiso 1 1 calc R . .
H10K H 0.2624 0.3565 0.1550 0.058 Uiso 1 1 calc R . .
H10L H 0.3146 0.4252 0.1542 0.058 Uiso 1 1 calc R . .
C109 C 0.2551(3) -0.0266(8) 0.1097(2) 0.016(2) Uani 1 1 d U . .
C110 C 0.2205(3) -0.0770(7) 0.0784(2) 0.016(2) Uani 1 1 d . . .
C111 C 0.2217(3) -0.1908(7) 0.0840(2) 0.017(2) Uani 1 1 d . . .
C112 C 0.2572(3) -0.2164(8) 0.1168(2) 0.018(2) Uani 1 1 d . . .
C113 C 0.2794(3) -0.1114(7) 0.1324(2) 0.014(2) Uani 1 1 d . . .
C114 C 0.1880(4) -0.0395(8) 0.0476(2) 0.022(2) Uani 1 1 d . . .
H114 H 0.1849 0.0347 0.0428 0.026 Uiso 1 1 calc R . .
C115 C 0.1593(4) -0.1166(8) 0.0233(3) 0.030(3) Uani 1 1 d . . .
H115 H 0.1383 -0.0915 0.0022 0.036 Uiso 1 1 calc R . .
C116 C 0.1611(3) -0.2255(8) 0.0295(2) 0.023(2) Uani 1 1 d . . .
H116 H 0.1407 -0.2726 0.0131 0.027 Uiso 1 1 calc R . .
C117 C 0.1939(3) -0.2680(8) 0.0610(2) 0.019(2) Uani 1 1 d . . .
C118 C 0.2008(3) -0.3784(8) 0.0710(2) 0.020(2) Uani 1 1 d . . .
H118 H 0.1828 -0.4328 0.0564 0.024 Uiso 1 1 calc R . .
C119 C 0.2346(4) -0.4047(8) 0.1026(3) 0.024(2) Uani 1 1 d . . .
H119 H 0.2390 -0.4777 0.1089 0.028 Uiso 1 1 calc R . .
C120 C 0.2627(3) -0.3249(7) 0.1258(2) 0.018(2) Uani 1 1 d . . .
H120 H 0.2849 -0.3456 0.1471 0.022 Uiso 1 1 calc R . .
C121 C 0.3331(4) -0.1753(7) 0.1870(2) 0.015(2) Uani 1 1 d . . .
C122 C 0.2984(4) -0.1857(7) 0.2097(2) 0.020(2) Uani 1 1 d . . .
C123 C 0.3101(4) -0.2729(8) 0.2327(2) 0.025(2) Uani 1 1 d . . .
H123 H 0.2885 -0.2817 0.2485 0.030 Uiso 1 1 calc R . .
C124 C 0.3511(4) -0.3463(7) 0.2337(2) 0.026(2) Uani 1 1 d . . .
H124 H 0.3554 -0.4056 0.2487 0.032 Uiso 1 1 calc R . .
C125 C 0.3867(4) -0.3312(7) 0.2120(2) 0.017(2) Uani 1 1 d . . .
H125 H 0.4157 -0.3792 0.2130 0.021 Uiso 1 1 calc R . .
C126 C 0.3788(3) -0.2443(7) 0.1887(2) 0.016(2) Uani 1 1 d . . .
C127 C 0.2525(4) -0.1066(7) 0.2098(2) 0.023(2) Uani 1 1 d . . .
H127 H 0.2534 -0.0499 0.1927 0.027 Uiso 1 1 calc R . .
C128 C 0.1973(4) -0.1640(9) 0.1993(3) 0.042(3) Uani 1 1 d . . .
H12A H 0.1907 -0.1864 0.1755 0.063 Uiso 1 1 calc R . .
H12B H 0.1689 -0.1151 0.2020 0.063 Uiso 1 1 calc R . .
H12C H 0.1975 -0.2268 0.2137 0.063 Uiso 1 1 calc R . .
C129 C 0.2608(4) -0.0519(8) 0.2453(2) 0.032(3) Uani 1 1 d . . .
H12D H 0.2595 -0.1059 0.2625 0.048 Uiso 1 1 calc R . .
H12E H 0.2324 0.0009 0.2446 0.048 Uiso 1 1 calc R . .
H12F H 0.2958 -0.0163 0.2510 0.048 Uiso 1 1 calc R . .
C130 C 0.4200(4) -0.2188(7) 0.1681(2) 0.019(2) Uani 1 1 d . . .
H130 H 0.3996 -0.1930 0.1454 0.023 Uiso 1 1 calc R . .
C131 C 0.4571(4) -0.1241(7) 0.1854(2) 0.029(3) Uani 1 1 d . . .
H13A H 0.4347 -0.0643 0.1894 0.044 Uiso 1 1 calc R . .
H13B H 0.4798 -0.1009 0.1705 0.044 Uiso 1 1 calc R . .
H13C H 0.4797 -0.1481 0.2071 0.044 Uiso 1 1 calc R . .
C132 C 0.4543(4) -0.3155(8) 0.1619(2) 0.037(3) Uani 1 1 d . . .
H13D H 0.4735 -0.3454 0.1837 0.055 Uiso 1 1 calc R . .
H13E H 0.4802 -0.2919 0.1492 0.055 Uiso 1 1 calc R . .
H13F H 0.4308 -0.3701 0.1488 0.055 Uiso 1 1 calc R . .
C133 C 0.2309(4) 0.1624(7) 0.1009(2) 0.020(2) Uani 1 1 d . . .
C134 C 0.2457(3) 0.2433(7) 0.0792(2) 0.018(2) Uani 1 1 d . . .
C135 C 0.2057(4) 0.3195(7) 0.0641(2) 0.022(2) Uani 1 1 d . . .
H135 H 0.2143 0.3720 0.0494 0.026 Uiso 1 1 calc R . .
C136 C 0.1543(4) 0.3195(8) 0.0702(3) 0.033(3) Uani 1 1 d . . .
H136 H 0.1283 0.3701 0.0594 0.039 Uiso 1 1 calc R . .
C137 C 0.1417(4) 0.2433(8) 0.0926(2) 0.026(2) Uani 1 1 d . . .
H137 H 0.1070 0.2444 0.0970 0.031 Uiso 1 1 calc R . .
C138 C 0.1786(4) 0.1655(8) 0.1088(2) 0.024(2) Uani 1 1 d . . .
C139 C 0.3020(3) 0.2438(7) 0.0716(2) 0.016(2) Uani 1 1 d . . .
H139 H 0.3285 0.2309 0.0938 0.020 Uiso 1 1 calc R . .
C140 C 0.3176(4) 0.3533(8) 0.0578(3) 0.033(3) Uani 1 1 d . . .
H14A H 0.3547 0.3499 0.0555 0.050 Uiso 1 1 calc R . .
H14B H 0.3143 0.4103 0.0737 0.050 Uiso 1 1 calc R . .
H14C H 0.2935 0.3679 0.0356 0.050 Uiso 1 1 calc R . .
C141 C 0.3083(4) 0.1505(8) 0.0479(2) 0.030(3) Uani 1 1 d . . .
H14D H 0.2995 0.0831 0.0575 0.045 Uiso 1 1 calc R . .
H14E H 0.3453 0.1479 0.0455 0.045 Uiso 1 1 calc R . .
H14F H 0.2839 0.1613 0.0255 0.045 Uiso 1 1 calc R . .
C142 C 0.1634(4) 0.0891(8) 0.1349(3) 0.027(3) Uani 1 1 d . . .
H142 H 0.1956 0.0446 0.1451 0.033 Uiso 1 1 calc R . .
C143 C 0.1467(4) 0.1505(8) 0.1643(3) 0.040(3) Uani 1 1 d . . .
H14G H 0.1743 0.2035 0.1739 0.059 Uiso 1 1 calc R . .
H14H H 0.1432 0.0999 0.1821 0.059 Uiso 1 1 calc R . .
H14I H 0.1124 0.1865 0.1555 0.059 Uiso 1 1 calc R . .
C144 C 0.1169(4) 0.0122(8) 0.1176(3) 0.034(3) Uani 1 1 d . . .
H14J H 0.0855 0.0542 0.1063 0.051 Uiso 1 1 calc R . .
H14K H 0.1074 -0.0335 0.1349 0.051 Uiso 1 1 calc R . .
H14L H 0.1285 -0.0321 0.1009 0.051 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
N4 U1 N1 132.2(2) . . ?
N4 U1 N2 120.8(3) . . ?
N1 U1 N2 80.6(3) . . ?
N4 U1 N3 80.3(3) . . ?
N1 U1 N3 122.8(3) . . ?
N2 U1 N3 127.2(3) . . ?
N4 U1 C41 32.0(2) . . ?
N1 U1 C41 120.9(3) . . ?
N2 U1 C41 152.2(3) . . ?
N3 U1 C41 58.7(3) . . ?
N4 U1 C1 120.0(3) . . ?
N1 U1 C1 31.8(2) . . ?
N2 U1 C1 58.9(3) . . ?
N3 U1 C1 154.1(3) . . ?
C41 U1 C1 130.2(3) . . ?
N4 U1 C2 115.7(3) . . ?
N1 U1 C2 59.5(3) . . ?
N2 U1 C2 31.4(2) . . ?
N3 U1 C2 157.3(3) . . ?
C41 U1 C2 142.5(3) . . ?
C1 U1 C2 30.5(3) . . ?
N4 U1 C37 59.1(3) . . ?
N1 U1 C37 118.7(3) . . ?
N2 U1 C37 155.4(3) . . ?
N3 U1 C37 30.5(2) . . ?
C41 U1 C37 30.5(3) . . ?
C1 U1 C37 145.0(3) . . ?
C2 U1 C37 172.2(3) . . ?
N6 U2 N7 122.6(2) . . ?
N6 U2 N8 118.7(3) . . ?
N7 U2 N8 79.4(3) . . ?
N6 U2 N5 80.6(3) . . ?
N7 U2 N5 119.7(3) . . ?
N8 U2 N5 141.7(3) . . ?
N6 U2 C109 148.9(3) . . ?
N7 U2 C109 58.9(3) . . ?
N8 U2 C109 31.5(2) . . ?
N5 U2 C109 127.7(3) . . ?
N6 U2 C113 151.0(3) . . ?
N7 U2 C113 30.9(2) . . ?
N8 U2 C113 58.9(3) . . ?
N5 U2 C113 120.0(3) . . ?
C109 U2 C113 30.8(3) . . ?
N6 U2 C73 58.4(3) . . ?
N7 U2 C73 148.7(3) . . ?
N8 U2 C73 129.7(3) . . ?
N5 U2 C73 31.1(2) . . ?
C109 U2 C73 139.1(3) . . ?
C113 U2 C73 148.3(3) . . ?
N6 U2 C74 31.4(2) . . ?
N7 U2 C74 151.0(2) . . ?
N8 U2 C74 120.9(3) . . ?
N5 U2 C74 58.4(3) . . ?
C109 U2 C74 148.2(3) . . ?
C113 U2 C74 177.6(3) . . ?
C73 U2 C74 29.6(2) . . ?
C1 N1 C13 115.4(7) . . ?
C1 N1 U1 91.1(5) . . ?
C13 N1 U1 151.5(6) . . ?
C2 N2 C25 117.9(7) . . ?
C2 N2 U1 91.1(5) . . ?
C25 N2 U1 142.5(6) . . ?
C37 N3 C49 118.3(7) . . ?
C37 N3 U1 92.4(5) . . ?
C49 N3 U1 141.2(6) . . ?
C41 N4 C61 117.1(7) . . ?
C41 N4 U1 90.1(5) . . ?
C61 N4 U1 152.3(6) . . ?
C73 N5 C85 118.1(7) . . ?
C73 N5 U2 91.5(5) . . ?
C85 N5 U2 149.8(6) . . ?
C74 N6 C97 117.6(7) . . ?
C74 N6 U2 93.5(5) . . ?
C97 N6 U2 144.0(6) . . ?
C113 N7 C121 116.1(7) . . ?
C113 N7 U2 91.8(5) . . ?
C121 N7 U2 145.9(5) . . ?
C109 N8 C133 118.3(7) . . ?
C109 N8 U2 89.6(5) . . ?
C133 N8 U2 147.8(6) . . ?
C2 C1 N1 122.4(8) . . ?
C2 C1 C5 108.4(8) . . ?
N1 C1 C5 128.8(8) . . ?
C2 C1 U1 74.6(5) . . ?
N1 C1 U1 57.0(4) . . ?
C5 C1 U1 142.5(6) . . ?
N2 C2 C1 122.5(8) . . ?
N2 C2 C3 128.9(8) . . ?
C1 C2 C3 108.4(8) . . ?
N2 C2 U1 57.5(4) . . ?
C1 C2 U1 74.9(5) . . ?
C3 C2 U1 142.8(6) . . ?
C12 C3 C4 118.6(8) . . ?
C12 C3 C2 136.0(8) . . ?
C4 C3 C2 105.4(8) . . ?
C9 C4 C5 124.0(8) . . ?
C9 C4 C3 123.6(9) . . ?
C5 C4 C3 112.4(8) . . ?
C6 C5 C4 118.9(8) . . ?
C6 C5 C1 135.6(9) . . ?
C4 C5 C1 105.5(8) . . ?
C5 C6 C7 118.3(9) . . ?
C8 C7 C6 123.4(9) . . ?
C7 C8 C9 119.7(9) . . ?
C10 C9 C4 117.0(9) . . ?
C10 C9 C8 127.4(9) . . ?
C4 C9 C8 115.6(9) . . ?
C9 C10 C11 120.8(9) . . ?
C10 C11 C12 122.2(9) . . ?
C3 C12 C11 117.6(9) . . ?
C14 C13 N1 120.0(8) . . ?
C14 C13 C18 119.0(8) . . ?
N1 C13 C18 121.0(8) . . ?
C15 C14 C13 118.6(8) . . ?
C15 C14 C19 118.5(8) . . ?
C13 C14 C19 122.8(8) . . ?
C16 C15 C14 122.6(9) . . ?
C15 C16 C17 117.7(9) . . ?
C18 C17 C16 123.1(9) . . ?
C17 C18 C13 118.8(8) . . ?
C17 C18 C22 119.3(8) . . ?
C13 C18 C22 121.9(8) . . ?
C14 C19 C20 111.9(8) . . ?
C14 C19 C21 112.6(8) . . ?
C20 C19 C21 110.5(8) . . ?
C18 C22 C23 112.6(8) . . ?
C18 C22 C24 113.0(8) . . ?
C23 C22 C24 108.0(8) . . ?
C30 C25 C26 121.4(9) . . ?
C30 C25 N2 119.6(8) . . ?
C26 C25 N2 119.0(8) . . ?
C25 C26 C27 117.7(9) . . ?
C25 C26 C31 123.0(9) . . ?
C27 C26 C31 119.3(9) . . ?
C28 C27 C26 121.8(9) . . ?
C27 C28 C29 119.7(9) . . ?
C30 C29 C28 119.6(9) . . ?
C25 C30 C29 119.8(9) . . ?
C25 C30 C34 120.8(8) . . ?
C29 C30 C34 119.3(9) . . ?
C32 C31 C33 109.8(10) . . ?
C32 C31 C26 113.4(10) . . ?
C33 C31 C26 110.7(8) . . ?
C36 C34 C30 115.5(8) . . ?
C36 C34 C35 109.2(8) . . ?
C30 C34 C35 110.0(8) . . ?
N3 C37 C41 122.1(8) . . ?
N3 C37 C38 128.7(8) . . ?
C41 C37 C38 108.7(8) . . ?
N3 C37 U1 57.1(4) . . ?
C41 C37 U1 72.4(5) . . ?
C38 C37 U1 144.4(6) . . ?
C42 C38 C39 117.9(9) . . ?
C42 C38 C37 137.9(9) . . ?
C39 C38 C37 104.0(8) . . ?
C40 C39 C45 124.7(9) . . ?
C40 C39 C38 112.4(8) . . ?
C45 C39 C38 122.9(9) . . ?
C48 C40 C39 118.9(9) . . ?
C48 C40 C41 134.4(9) . . ?
C39 C40 C41 106.7(8) . . ?
N4 C41 C37 123.3(8) . . ?
N4 C41 C40 128.6(8) . . ?
C37 C41 C40 108.1(8) . . ?
N4 C41 U1 57.8(4) . . ?
C37 C41 U1 77.1(5) . . ?
C40 C41 U1 144.3(6) . . ?
C38 C42 C43 120.2(9) . . ?
C44 C43 C42 121.7(10) . . ?
C43 C44 C45 119.9(9) . . ?
C39 C45 C44 117.4(9) . . ?
C39 C45 C46 114.3(9) . . ?
C44 C45 C46 128.3(9) . . ?
C47 C46 C45 121.1(9) . . ?
C46 C47 C48 122.3(9) . . ?
C40 C48 C47 118.6(9) . . ?
C50 C49 C54 120.9(8) . . ?
C50 C49 N3 119.4(8) . . ?
C54 C49 N3 119.6(8) . . ?
C51 C50 C49 117.3(9) . . ?
C51 C50 C55 122.1(9) . . ?
C49 C50 C55 120.4(8) . . ?
C52 C51 C50 121.7(9) . . ?
C51 C52 C53 121.1(9) . . ?
C54 C53 C52 120.5(10) . . ?
C53 C54 C49 118.1(9) . . ?
C53 C54 C58 120.6(9) . . ?
C49 C54 C58 121.3(8) . . ?
C56 C55 C57 110.7(8) . . ?
C56 C55 C50 114.5(8) . . ?
C57 C55 C50 108.8(7) . . ?
C60 C58 C54 111.2(8) . . ?
C60 C58 C59 109.3(8) . . ?
C54 C58 C59 110.9(8) . . ?
C62 C61 C66 122.5(8) . . ?
C62 C61 N4 119.3(8) . . ?
C66 C61 N4 118.1(7) . . ?
C63 C62 C61 117.3(9) . . ?
C63 C62 C67 117.9(8) . . ?
C61 C62 C67 124.8(8) . . ?
C62 C63 C64 121.8(9) . . ?
C65 C64 C63 119.1(9) . . ?
C64 C65 C66 123.0(9) . . ?
C65 C66 C61 116.0(8) . . ?
C65 C66 C70 121.9(8) . . ?
C61 C66 C70 122.1(8) . . ?
C62 C67 C69 111.0(8) . . ?
C62 C67 C68 113.0(7) . . ?
C69 C67 C68 109.0(8) . . ?
C66 C70 C71 111.4(8) . . ?
C66 C70 C72 113.0(8) . . ?
C71 C70 C72 110.2(8) . . ?
C74 C73 N5 125.1(8) . . ?
C74 C73 C77 107.6(8) . . ?
N5 C73 C77 127.0(8) . . ?
C74 C73 U2 76.1(5) . . ?
N5 C73 U2 57.4(4) . . ?
C77 C73 U2 144.4(6) . . ?
C73 C74 N6 120.8(8) . . ?
C73 C74 C75 109.6(8) . . ?
N6 C74 C75 129.3(8) . . ?
C73 C74 U2 74.2(5) . . ?
N6 C74 U2 55.1(4) . . ?
C75 C74 U2 145.6(6) . . ?
C84 C75 C76 118.8(9) . . ?
C84 C75 C74 135.9(8) . . ?
C76 C75 C74 105.2(8) . . ?
C81 C76 C77 124.4(8) . . ?
C81 C76 C75 124.4(9) . . ?
C77 C76 C75 111.1(8) . . ?
C78 C77 C76 118.5(8) . . ?
C78 C77 C73 134.9(9) . . ?
C76 C77 C73 106.4(8) . . ?
C77 C78 C79 117.4(9) . . ?
C80 C79 C78 123.5(9) . . ?
C79 C80 C81 119.9(9) . . ?
C76 C81 C82 115.1(9) . . ?
C76 C81 C80 116.3(9) . . ?
C82 C81 C80 128.6(9) . . ?
C83 C82 C81 121.7(9) . . ?
C82 C83 C84 122.0(9) . . ?
C75 C84 C83 118.0(9) . . ?
N5 C85 C86 120.3(8) . . ?
N5 C85 C90 121.3(8) . . ?
C86 C85 C90 118.3(8) . . ?
C87 C86 C85 119.1(8) . . ?
C87 C86 C91 119.1(8) . . ?
C85 C86 C91 121.8(8) . . ?
C86 C87 C88 123.3(9) . . ?
C87 C88 C89 117.7(9) . . ?
C88 C89 C90 122.9(8) . . ?
C89 C90 C85 118.5(8) . . ?
C89 C90 C94 119.5(8) . . ?
C85 C90 C94 121.8(8) . . ?
C93 C91 C92 111.5(8) . . ?
C93 C91 C86 109.4(7) . . ?
C92 C91 C86 112.5(8) . . ?
C90 C94 C95 111.0(8) . . ?
C90 C94 C96 112.0(8) . . ?
C95 C94 C96 108.6(8) . . ?
C102 C97 C98 121.4(8) . . ?
C102 C97 N6 119.7(8) . . ?
C98 C97 N6 118.7(8) . . ?
C99 C98 C97 117.6(9) . . ?
C99 C98 C103 119.4(8) . . ?
C97 C98 C103 122.9(8) . . ?
C100 C99 C98 121.0(9) . . ?
C99 C100 C101 120.0(10) . . ?
C102 C101 C100 121.2(10) . . ?
C101 C102 C97 118.5(9) . . ?
C101 C102 C106 119.0(9) . . ?
C97 C102 C106 122.4(8) . . ?
C105 C103 C104 111.5(8) . . ?
C105 C103 C98 112.3(8) . . ?
C104 C103 C98 109.8(8) . . ?
C102 C106 C107 110.9(8) . . ?
C102 C106 C108 114.8(8) . . ?
C107 C106 C108 110.8(8) . . ?
N8 C109 C113 123.0(8) . . ?
N8 C109 C110 128.4(8) . . ?
C113 C109 C110 107.9(8) . . ?
N8 C109 U2 58.9(4) . . ?
C113 C109 U2 75.8(5) . . ?
C110 C109 U2 135.9(6) . . ?
C114 C110 C111 117.1(8) . . ?
C114 C110 C109 135.6(9) . . ?
C111 C110 C109 107.3(8) . . ?
C117 C111 C110 125.7(9) . . ?
C117 C111 C112 124.0(9) . . ?
C110 C111 C112 110.3(8) . . ?
C120 C112 C111 117.0(9) . . ?
C120 C112 C113 136.7(8) . . ?
C111 C112 C113 106.3(8) . . ?
N7 C113 C109 121.6(8) . . ?
N7 C113 C112 129.5(8) . . ?
C109 C113 C112 108.1(8) . . ?
N7 C113 U2 57.3(4) . . ?
C109 C113 U2 73.4(5) . . ?
C112 C113 U2 140.2(6) . . ?
C110 C114 C115 118.6(9) . . ?
C116 C115 C114 122.8(9) . . ?
C115 C116 C117 120.7(9) . . ?
C111 C117 C118 117.5(9) . . ?
C111 C117 C116 115.1(9) . . ?
C118 C117 C116 127.4(9) . . ?
C119 C118 C117 119.4(9) . . ?
C118 C119 C120 122.4(9) . . ?
C112 C120 C119 119.7(9) . . ?
C122 C121 C126 122.5(8) . . ?
C122 C121 N7 119.7(8) . . ?
C126 C121 N7 117.8(8) . . ?
C123 C122 C121 115.2(9) . . ?
C123 C122 C127 122.3(8) . . ?
C121 C122 C127 122.5(8) . . ?
C124 C123 C122 124.6(9) . . ?
C123 C124 C125 119.2(9) . . ?
C126 C125 C124 120.1(9) . . ?
C125 C126 C121 118.3(8) . . ?
C125 C126 C130 121.0(8) . . ?
C121 C126 C130 120.6(8) . . ?
C122 C127 C128 110.4(8) . . ?
C122 C127 C129 110.5(7) . . ?
C128 C127 C129 111.8(8) . . ?
C126 C130 C132 114.8(8) . . ?
C126 C130 C131 109.7(7) . . ?
C132 C130 C131 110.8(8) . . ?
N8 C133 C134 118.4(8) . . ?
N8 C133 C138 121.3(8) . . ?
C134 C133 C138 120.3(8) . . ?
C135 C134 C133 117.4(8) . . ?
C135 C134 C139 121.5(8) . . ?
C133 C134 C139 121.0(8) . . ?
C136 C135 C134 122.5(9) . . ?
C135 C136 C137 119.1(9) . . ?
C138 C137 C136 122.4(9) . . ?
C137 C138 C133 118.1(9) . . ?
C137 C138 C142 119.7(9) . . ?
C133 C138 C142 122.1(8) . . ?
C141 C139 C134 111.2(7) . . ?
C141 C139 C140 111.4(8) . . ?
C134 C139 C140 113.8(7) . . ?
C138 C142 C144 111.5(8) . . ?
C138 C142 C143 112.3(8) . . ?
C144 C142 C143 109.0(8) . . ?
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 N4 2.247(7) . ?
U1 N1 2.252(7) . ?
U1 N2 2.260(7) . ?
U1 N3 2.283(7) . ?
U1 C41 2.654(9) . ?
U1 C1 2.683(8) . ?
U1 C2 2.679(9) . ?
U1 C37 2.715(9) . ?
U2 N6 2.244(7) . ?
U2 N7 2.258(7) . ?
U2 N8 2.271(7) . ?
U2 N5 2.282(7) . ?
U2 C109 2.651(9) . ?
U2 C113 2.682(8) . ?
U2 C73 2.707(9) . ?
U2 C74 2.731(9) . ?
N1 C1 1.415(11) . ?
N1 C13 1.431(10) . ?
N2 C2 1.395(10) . ?
N2 C25 1.438(11) . ?
N3 C37 1.378(11) . ?
N3 C49 1.432(11) . ?
N4 C41 1.407(10) . ?
N4 C61 1.449(11) . ?
N5 C73 1.400(11) . ?
N5 C85 1.415(11) . ?
N6 C74 1.426(10) . ?
N6 C97 1.457(10) . ?
N7 C113 1.378(10) . ?
N7 C121 1.448(11) . ?
N8 C109 1.385(10) . ?
N8 C133 1.416(10) . ?
C1 C2 1.410(12) . ?
C1 C5 1.490(11) . ?
C2 C3 1.491(12) . ?
C3 C12 1.383(11) . ?
C3 C4 1.416(11) . ?
C4 C9 1.398(11) . ?
C4 C5 1.413(11) . ?
C5 C6 1.363(11) . ?
C6 C7 1.414(12) . ?
C7 C8 1.363(12) . ?
C8 C9 1.435(12) . ?
C9 C10 1.384(12) . ?
C10 C11 1.382(12) . ?
C11 C12 1.432(12) . ?
C13 C14 1.420(12) . ?
C13 C18 1.421(11) . ?
C14 C15 1.398(12) . ?
C14 C19 1.512(12) . ?
C15 C16 1.376(12) . ?
C16 C17 1.388(12) . ?
C17 C18 1.375(12) . ?
C18 C22 1.503(12) . ?
C19 C20 1.527(12) . ?
C19 C21 1.529(12) . ?
C22 C23 1.511(12) . ?
C22 C24 1.532(12) . ?
C25 C30 1.395(12) . ?
C25 C26 1.395(12) . ?
C26 C27 1.400(12) . ?
C26 C31 1.529(13) . ?
C27 C28 1.372(12) . ?
C28 C29 1.409(12) . ?
C29 C30 1.384(12) . ?
C30 C34 1.524(12) . ?
C31 C32 1.482(14) . ?
C31 C33 1.500(14) . ?
C34 C36 1.528(12) . ?
C34 C35 1.549(12) . ?
C37 C41 1.412(12) . ?
C37 C38 1.496(12) . ?
C38 C42 1.351(12) . ?
C38 C39 1.438(12) . ?
C39 C40 1.388(11) . ?
C39 C45 1.403(12) . ?
C40 C48 1.369(12) . ?
C40 C41 1.474(12) . ?
C42 C43 1.429(12) . ?
C43 C44 1.378(13) . ?
C44 C45 1.413(12) . ?
C45 C46 1.434(13) . ?
C46 C47 1.356(13) . ?
C47 C48 1.405(12) . ?
C49 C50 1.413(12) . ?
C49 C54 1.419(12) . ?
C50 C51 1.375(12) . ?
C50 C55 1.519(12) . ?
C51 C52 1.359(12) . ?
C52 C53 1.375(13) . ?
C53 C54 1.373(12) . ?
C54 C58 1.521(12) . ?
C55 C56 1.514(12) . ?
C55 C57 1.530(12) . ?
C58 C60 1.528(12) . ?
C58 C59 1.528(12) . ?
C61 C62 1.412(11) . ?
C61 C66 1.414(12) . ?
C62 C63 1.386(12) . ?
C62 C67 1.511(12) . ?
C63 C64 1.402(12) . ?
C64 C65 1.362(11) . ?
C65 C66 1.411(11) . ?
C66 C70 1.492(11) . ?
C67 C69 1.529(12) . ?
C67 C68 1.528(12) . ?
C70 C71 1.520(12) . ?
C70 C72 1.537(12) . ?
C73 C74 1.390(12) . ?
C73 C77 1.478(12) . ?
C74 C75 1.472(12) . ?
C75 C84 1.368(11) . ?
C75 C76 1.419(11) . ?
C76 C81 1.381(11) . ?
C76 C77 1.408(11) . ?
C77 C78 1.374(12) . ?
C78 C79 1.423(12) . ?
C79 C80 1.356(12) . ?
C80 C81 1.414(12) . ?
C81 C82 1.412(12) . ?
C82 C83 1.367(12) . ?
C83 C84 1.419(12) . ?
C85 C86 1.418(12) . ?
C85 C90 1.436(12) . ?
C86 C87 1.367(11) . ?
C86 C91 1.548(11) . ?
C87 C88 1.381(12) . ?
C88 C89 1.369(12) . ?
C89 C90 1.384(11) . ?
C90 C94 1.504(12) . ?
C91 C93 1.526(12) . ?
C91 C92 1.531(12) . ?
C94 C95 1.520(12) . ?
C94 C96 1.537(13) . ?
C97 C102 1.380(12) . ?
C97 C98 1.420(11) . ?
C98 C99 1.390(12) . ?
C98 C103 1.521(13) . ?
C99 C100 1.374(13) . ?
C100 C101 1.385(13) . ?
C101 C102 1.383(12) . ?
C102 C106 1.500(12) . ?
C103 C105 1.526(12) . ?
C103 C104 1.526(12) . ?
C106 C107 1.528(12) . ?
C106 C108 1.528(12) . ?
C109 C113 1.417(12) . ?
C109 C110 1.472(12) . ?
C110 C114 1.380(12) . ?
C110 C111 1.414(11) . ?
C111 C117 1.386(12) . ?
C111 C112 1.428(12) . ?
C112 C120 1.379(12) . ?
C112 C113 1.482(12) . ?
C114 C115 1.420(12) . ?
C115 C116 1.360(12) . ?
C116 C117 1.421(12) . ?
C117 C118 1.412(12) . ?
C118 C119 1.376(12) . ?
C119 C120 1.416(12) . ?
C121 C122 1.406(11) . ?
C121 C126 1.419(11) . ?
C122 C123 1.394(12) . ?
C122 C127 1.509(12) . ?
C123 C124 1.364(12) . ?
C124 C125 1.399(12) . ?
C125 C126 1.396(11) . ?
C126 C130 1.498(12) . ?
C127 C128 1.525(12) . ?
C127 C129 1.530(12) . ?
C130 C132 1.523(12) . ?
C130 C131 1.547(12) . ?
C133 C134 1.424(12) . ?
C133 C138 1.424(12) . ?
C134 C135 1.400(11) . ?
C134 C139 1.518(11) . ?
C135 C136 1.373(12) . ?
C136 C137 1.381(12) . ?
C137 C138 1.380(12) . ?
C138 C142 1.516(13) . ?
C139 C141 1.518(12) . ?
C139 C140 1.539(12) . ?
C142 C144 1.533(12) . ?
C142 C143 1.533(12) . ?
