#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:41:45 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/20/7042053.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_7042053
loop_
_publ_author_name
'Bolotaulo, Duer'
'Metta-Magaña, Alejandro'
'Fortier, Skye'
_publ_section_title
;
 F-element metalated dipyrrins: synthesis and characterization of a family
 of uranyl bis(dipyrrinate) complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3284
_journal_page_last               3294
_journal_paper_doi               10.1039/c7dt00150a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'C36 H34 N4 O3 U, C36 H28 N4 O3 U, C4 O, C3 O0.5, C1.83 O0.33'
_chemical_formula_sum            'C80 H84 N4 O8 U2'
_chemical_formula_weight         1705.57
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-01-09 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                98.7660(10)
_cell_angle_beta                 102.5540(10)
_cell_angle_gamma                96.9580(10)
_cell_formula_units_Z            2
_cell_length_a                   14.4946(5)
_cell_length_b                   15.8228(5)
_cell_length_c                   16.5676(5)
_cell_measurement_reflns_used    7797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.181
_cell_measurement_theta_min      2.160
_cell_volume                     3618.4(2)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39775
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.28
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.528
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0912 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.7735.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'red orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.364
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         16322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0456
_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)+(0.0637P)²+5.0086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                11584
_reflns_number_total             16322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00150a2.cif
_cod_data_source_block           1098SF
_cod_depositor_comments
'Adding full bibliography for 7042053--7042056.cif.'
_cod_database_code               7042053
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C35A(0.5) O8(0.5) C35B(0.5) O9(0.33333) C83(0.33333) C82(0.33333)
 C81(0.33333) C80(0.33333) C100(0.25) C101(0.25)
3.a Free rotating group:
 O9(C83,C82,C81,C80)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C71(H71A,H71B), C72(H72A,H72B), C69(H69A,H69B), C70(H70A,H70B),
 C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C63(H63), C43(H43), C45(H45), C66(H66), C59(H59), C44(H44), C11(H11), C7(H7),
 C39(H39), C48(H48), C47(H47), C25(H25), C9(H9), C38(H38), C50(H50), C19(H19),
 C51(H51), C55(H55), C31(H31), C37(H37), C12(H12), C53(H53), C64(H64), C54(H54),
  C1(H1), C60(H60), C18(H18), C8(H8), C23(H23), C30(H30), C17(H17), C61(H61),
 C15(H15), C24(H24), C67(H67), C14(H14), C27(H27), C28(H28)
3.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C68(H68A,H68B,H68C), C16(H16A,H16B,H16C), C32(H32A,H32B,
 H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
U2 U 0.264110(18) 0.482016(17) 0.367187(15) 0.01893(8) Uani 1 d . . .
U1 U 0.340417(18) 0.481164(17) 0.814982(15) 0.02045(8) Uani 1 d C . .
O5 O 0.1554(3) 0.4996(3) 0.3920(3) 0.0221(11) Uani 1 d . . .
O1 O 0.3725(3) 0.5161(3) 0.7272(3) 0.0251(11) Uani 1 d . . .
O4 O 0.3755(3) 0.4690(3) 0.3454(3) 0.0247(11) Uani 1 d . . .
O2 O 0.3215(4) 0.4347(3) 0.9017(3) 0.0306(12) Uani 1 d . . .
O3 O 0.4875(3) 0.4179(3) 0.8395(3) 0.0222(11) Uani 1 d C . .
O6 O 0.3361(3) 0.5625(3) 0.5109(3) 0.0188(10) Uani 1 d . . .
N8 N 0.2800(4) 0.6384(4) 0.3517(3) 0.0229(13) Uani 1 d A . .
N2 N 0.1782(4) 0.4838(4) 0.7210(4) 0.0233(13) Uani 1 d . . .
N4 N 0.4671(4) 0.6121(4) 0.8881(4) 0.0252(14) Uani 1 d . . .
N6 N 0.1675(4) 0.3431(4) 0.2903(3) 0.0228(13) Uani 1 d . . .
N1 N 0.2768(4) 0.3334(4) 0.7350(4) 0.0252(14) Uani 1 d . . .
N7 N 0.2179(4) 0.4968(4) 0.2178(3) 0.0251(14) Uani 1 d . . .
O7 O 0.3482(5) 0.9017(4) 0.6025(4) 0.0519(17) Uani 1 d . . .
N5 N 0.2998(4) 0.3617(4) 0.4476(3) 0.0213(13) Uani 1 d . . .
N3 N 0.2726(4) 0.5951(4) 0.8929(4) 0.0250(14) Uani 1 d . . .
C63 C -0.0192(6) 0.6636(6) 0.1977(5) 0.0352(19) Uani 1 d A . .
H63 H -0.0330 0.6265 0.2350 0.042 Uiso 1 calc . . R
C43 C 0.1339(6) 0.2117(5) 0.2015(4) 0.0298(18) Uani 1 d . . .
H43 H 0.1398 0.1557 0.1749 0.036 Uiso 1 calc . . R
C3 C 0.2003(6) 0.2057(5) 0.6473(5) 0.0345(19) Uani 1 d . . .
H3A H 0.1373 0.1750 0.6491 0.041 Uiso 1 calc . . R
H3B H 0.2115 0.1872 0.5909 0.041 Uiso 1 calc . . R
C45 C 0.0845(5) 0.3365(5) 0.2338(4) 0.0257(16) Uani 1 d . . .
H45 H 0.0459 0.3810 0.2316 0.031 Uiso 1 calc . . R
C66 C 0.0165(7) 0.7639(6) 0.0852(6) 0.052(3) Uani 1 d A 1 .
H66 H 0.0287 0.7968 0.0442 0.062 Uiso 1 calc A 1 R
C22 C 0.4553(6) 0.6997(5) 0.8909(4) 0.0254(16) Uani 1 d C . .
C59 C 0.2145(6) 0.7623(5) 0.3372(4) 0.0275(17) Uani 1 d . . .
H59 H 0.1726 0.8006 0.3178 0.033 Uiso 1 calc . . R
C44 C 0.0603(6) 0.2561(5) 0.1779(5) 0.0319(18) Uani 1 d . . .
H44 H 0.0047 0.2370 0.1332 0.038 Uiso 1 calc . . R
C40 C 0.3173(5) 0.2802(5) 0.4102(4) 0.0210(15) Uani 1 d . . .
C71 C 0.4424(5) 0.6619(5) 0.6263(5) 0.0306(18) Uani 1 d . . .
H71A H 0.4756 0.6523 0.6823 0.037 Uiso 1 calc . . R
H71B H 0.4779 0.7136 0.6135 0.037 Uiso 1 calc . . R
C42 C 0.2000(5) 0.2642(5) 0.2730(4) 0.0230(15) Uani 1 d . . .
C20 C 0.2830(5) 0.6842(5) 0.8966(4) 0.0241(16) Uani 1 d C . .
C72 C 0.4362(5) 0.5822(5) 0.5586(4) 0.0241(16) Uani 1 d . . .
H72A H 0.4790 0.5949 0.5214 0.029 Uiso 1 calc . . R
H72B H 0.4548 0.5326 0.5848 0.029 Uiso 1 calc . . R
C41 C 0.2727(5) 0.2374(5) 0.3281(4) 0.0220(15) Uani 1 d . . .
C36 C 0.5415(6) 0.3989(5) 0.7748(4) 0.0304(18) Uani 1 d . . .
C6 C 0.1251(5) 0.4272(5) 0.6458(4) 0.0227(15) Uani 1 d . . .
C46 C 0.2967(5) 0.1496(5) 0.2995(4) 0.0252(16) Uani 1 d . . .
C11 C -0.0339(6) 0.2821(5) 0.5407(5) 0.0311(18) Uani 1 d . . .
H11 H -0.0560 0.3036 0.5886 0.037 Uiso 1 calc . . R
C62 C 0.0701(5) 0.6751(5) 0.1837(4) 0.0232(15) Uani 1 d . . .
C5 C 0.1345(5) 0.3417(5) 0.6218(4) 0.0263(16) Uani 1 d . . .
C56 C 0.1538(5) 0.5486(5) 0.1842(4) 0.0210(15) Uani 1 d . . .
C58 C 0.2071(5) 0.6727(5) 0.3037(4) 0.0218(15) Uani 1 d . . .
C7 C 0.0611(5) 0.4732(5) 0.6001(4) 0.0271(17) Uani 1 d . . .
H7 H 0.0170 0.4506 0.5475 0.033 Uiso 1 calc . . R
C4 C 0.2023(5) 0.2971(5) 0.6641(5) 0.0261(16) Uani 1 d . . .
C39 C 0.3738(5) 0.2436(5) 0.4744(4) 0.0241(16) Uani 1 d . . .
H39 H 0.3985 0.1908 0.4664 0.029 Uiso 1 calc . . R
C48 C 0.3630(6) 0.0585(5) 0.2040(5) 0.036(2) Uani 1 d . . .
H48 H 0.3977 0.0525 0.1615 0.043 Uiso 1 calc . . R
C57 C 0.1457(5) 0.6293(5) 0.2267(4) 0.0227(15) Uani 1 d . . .
C47 C 0.3458(6) 0.1399(5) 0.2359(5) 0.0287(17) Uani 1 d . . .
H47 H 0.3676 0.1890 0.2144 0.034 Uiso 1 calc . . R
C69 C 0.2773(5) 0.5942(5) 0.5664(4) 0.0239(16) Uani 1 d . . .
H69A H 0.2597 0.5496 0.5988 0.029 Uiso 1 calc . . R
H69B H 0.2179 0.6093 0.5336 0.029 Uiso 1 calc . . R
C25 C 0.5604(6) 0.6122(5) 0.8984(5) 0.0306(18) Uani 1 d . . .
H25 H 0.5890 0.5613 0.8985 0.037 Uiso 1 calc . . R
C9 C 0.1453(5) 0.5589(5) 0.7171(4) 0.0282(17) Uani 1 d . . .
H9 H 0.1684 0.6094 0.7593 0.034 Uiso 1 calc . . R
C38 C 0.3855(6) 0.2987(5) 0.5487(4) 0.0284(17) Uani 1 d . . .
H38 H 0.4179 0.2908 0.6027 0.034 Uiso 1 calc . . R
C70 C 0.3390(5) 0.6741(5) 0.6251(5) 0.0265(16) Uani 1 d . . .
H70A H 0.3276 0.6782 0.6823 0.032 Uiso 1 calc . . R
H70B H 0.3246 0.7274 0.6038 0.032 Uiso 1 calc . . R
C50 C 0.2807(6) -0.0042(5) 0.2969(5) 0.038(2) Uani 1 d . . .
H50 H 0.2575 -0.0530 0.3181 0.046 Uiso 1 calc . . R
C19 C 0.2007(6) 0.7150(6) 0.9152(5) 0.036(2) Uani 1 d . . .
H19 H 0.1888 0.7730 0.9199 0.043 Uiso 1 calc C . R
C51 C 0.2652(6) 0.0774(5) 0.3293(5) 0.0298(17) Uani 1 d . . .
H51 H 0.2323 0.0838 0.3730 0.036 Uiso 1 calc . . R
C55 C 0.1132(6) 0.5121(5) 0.0976(4) 0.0297(18) Uani 1 d A . .
H55 H 0.0660 0.5334 0.0601 0.036 Uiso 1 calc . . R
C31 C 0.3815(6) 0.8604(5) 0.8213(5) 0.037(2) Uani 1 d . . .
H31 H 0.3858 0.8228 0.7722 0.044 Uiso 1 calc . . R
C37 C 0.3402(5) 0.3698(5) 0.5304(4) 0.0226(15) Uani 1 d . . .
H37 H 0.3383 0.4180 0.5716 0.027 Uiso 1 calc . . R
C65 C -0.0737(6) 0.7557(5) 0.1019(5) 0.036(2) Uani 1 d . . .
C10 C 0.0632(5) 0.2923(5) 0.5451(5) 0.0284(17) Uani 1 d . . .
C12 C -0.0991(6) 0.2407(5) 0.4674(5) 0.0339(19) Uani 1 d . . .
H12 H -0.1654 0.2331 0.4664 0.041 Uiso 1 calc . . R
C53 C 0.2178(6) 0.4329(5) 0.1541(5) 0.0318(18) Uani 1 d . . .
H53 H 0.2555 0.3880 0.1594 0.038 Uiso 1 calc A . R
C64 C -0.0907(6) 0.7051(6) 0.1584(5) 0.038(2) Uani 1 d A . .
H64 H -0.1517 0.6983 0.1710 0.046 Uiso 1 calc . . R
C54 C 0.1548(6) 0.4406(5) 0.0785(5) 0.035(2) Uani 1 d A . .
H54 H 0.1436 0.4038 0.0252 0.042 Uiso 1 calc . . R
C1 C 0.3164(6) 0.2665(5) 0.7613(5) 0.0325(18) Uani 1 d . . .
H1 H 0.3679 0.2726 0.8094 0.039 Uiso 1 calc . . R
C60 C 0.2939(6) 0.7824(5) 0.4031(5) 0.037(2) Uani 1 d . . .
H60 H 0.3193 0.8377 0.4374 0.045 Uiso 1 calc A . R
C18 C 0.1421(6) 0.6453(6) 0.9249(5) 0.040(2) Uani 1 d C . .
H18 H 0.0816 0.6458 0.9382 0.048 Uiso 1 calc B . R
C8 C 0.0731(5) 0.5553(5) 0.6440(5) 0.0277(17) Uani 1 d . . .
H8 H 0.0398 0.6007 0.6285 0.033 Uiso 1 calc . . R
C23 C 0.5458(6) 0.7508(5) 0.9029(5) 0.0321(19) Uani 1 d . . .
H23 H 0.5581 0.8117 0.9061 0.039 Uiso 1 calc . . R
C49 C 0.3296(6) -0.0157(5) 0.2339(5) 0.0337(19) Uani 1 d . . .
C30 C 0.3856(6) 0.9477(6) 0.8208(5) 0.040(2) Uani 1 d . . .
H30 H 0.3901 0.9682 0.7706 0.048 Uiso 1 calc . . R
C33 C 0.5309(6) 0.3864(5) 0.9160(4) 0.034(2) Uani 1 d . . .
C52 C 0.3454(7) -0.1044(5) 0.1969(6) 0.047(2) Uani 1 d . . .
H52A H 0.2886 -0.1330 0.1530 0.071 Uiso 1 calc . . GR
H52B H 0.3568 -0.1391 0.2412 0.071 Uiso 1 calc . . GR
H52C H 0.4012 -0.0988 0.1724 0.071 Uiso 1 calc . . GR
C21 C 0.3683(6) 0.7326(5) 0.8910(4) 0.0291(18) Uani 1 d . . .
C26 C 0.3714(6) 0.8267(5) 0.8907(5) 0.0312(18) Uani 1 d C . .
C17 C 0.1875(6) 0.5721(6) 0.9116(5) 0.0327(19) Uani 1 d C 1 .
H17 H 0.1621 0.5149 0.9151 0.039 Uiso 1 calc C 1 R
C61 C 0.3300(6) 0.7051(5) 0.4097(5) 0.0313(18) Uani 1 d A . .
H61 H 0.3847 0.7007 0.4515 0.038 Uiso 1 calc . . R
C15 C 0.0932(7) 0.2585(6) 0.4734(5) 0.047(2) Uani 1 d . . .
H15 H 0.1596 0.2628 0.4755 0.057 Uiso 1 calc . . R
C24 C 0.6126(6) 0.6963(5) 0.9091(5) 0.0347(19) Uani 1 d . . .
H24 H 0.6800 0.7118 0.9186 0.042 Uiso 1 calc . . R
C67 C 0.0881(6) 0.7258(6) 0.1261(6) 0.047(2) Uani 1 d A 1 .
H67 H 0.1498 0.7341 0.1150 0.056 Uiso 1 calc A 1 R
C74 C 0.3497(8) 1.0322(7) 0.5501(6) 0.058(3) Uani 1 d . . .
C14 C 0.0273(7) 0.2195(7) 0.4006(6) 0.054(3) Uani 1 d . . .
H14 H 0.0492 0.1984 0.3525 0.065 Uiso 1 calc . . R
C13 C -0.0708(6) 0.2101(6) 0.3953(5) 0.043(2) Uani 1 d . . .
C76 C 0.4462(7) 0.9328(7) 0.6043(6) 0.054(3) Uani 1 d . . .
C2 C 0.2724(6) 0.1867(6) 0.7091(6) 0.042(2) Uani 1 d . . .
H2A H 0.3194 0.1589 0.6833 0.050 Uiso 1 calc . . R
H2B H 0.2452 0.1470 0.7418 0.050 Uiso 1 calc . . R
C29 C 0.3833(9) 1.0056(6) 0.8898(5) 0.057(3) Uani 1 d . . .
C73 C 0.2866(7) 0.9614(6) 0.5740(6) 0.049(2) Uani 1 d . . .
C68 C -0.1531(7) 0.8001(7) 0.0578(7) 0.058(3) Uani 1 d A . .
H68A H -0.1481 0.8587 0.0894 0.087 Uiso 1 calc . . GR
H68B H -0.2156 0.7667 0.0551 0.087 Uiso 1 calc . . GR
H68C H -0.1464 0.8032 0.0007 0.087 Uiso 1 calc . . GR
C27 C 0.3649(11) 0.8835(6) 0.9598(6) 0.082(4) Uani 1 d . . .
H27 H 0.3571 0.8624 1.0090 0.098 Uiso 1 calc C . R
C75 C 0.4481(8) 1.0292(7) 0.6070(7) 0.063(3) Uani 1 d . . .
C16 C -0.1446(7) 0.1715(7) 0.3132(6) 0.066(3) Uani 1 d . . .
H16A H -0.2075 0.1577 0.3250 0.099 Uiso 1 calc . . GR
H16B H -0.1262 0.1186 0.2866 0.099 Uiso 1 calc . . GR
H16C H -0.1476 0.2135 0.2753 0.099 Uiso 1 calc . . GR
C35A C 0.5821(12) 0.3214(16) 0.7958(12) 0.022(5) Uani 0.50 d D 1 .
C32 C 0.3903(11) 1.1018(7) 0.8890(7) 0.084(4) Uani 1 d . . .
H32A H 0.4189 1.1154 0.8431 0.126 Uiso 1 calc . . GR
H32B H 0.4304 1.1344 0.9428 0.126 Uiso 1 calc . . GR
H32C H 0.3261 1.1178 0.8805 0.126 Uiso 1 calc . . GR
C28 C 0.3695(14) 0.9707(7) 0.9588(7) 0.118(7) Uani 1 d C . .
H28 H 0.3631 1.0082 1.0071 0.142 Uiso 1 calc . . R
C77 C 0.1247(18) 0.9186(17) -0.0210(18) 0.178(9) Uiso 1 d . . .
C78 C 0.134(2) 0.980(2) 0.043(2) 0.243(14) Uiso 1 d . . .
C79 C 0.011(3) 0.997(2) 0.0379(16) 0.226(13) Uiso 1 d . . .
O8 O 0.103(3) 0.959(3) -0.093(3) 0.238(17) Uiso 0.50 d . . .
C34 C 0.6138(8) 0.3427(7) 0.8930(7) 0.056(3) Uiso 1 d D 2 .
C35B C 0.6209(18) 0.347(2) 0.817(2) 0.078(12) Uani 0.50 d D 2 .
O9 O 0.0421(8) 0.0184(8) 0.6158(8) 0.018(3) Uiso 0.33 d E -1 .
C83 C -0.0433(12) 0.0444(15) 0.5702(8) 0.069(10) Uiso 0.33 d E -1 G
C82 C -0.1060(10) 0.0607(14) 0.6328(13) 0.036(6) Uiso 0.33 d E -1 G
C81 C -0.0298(16) 0.0927(19) 0.7161(11) 0.112(16) Uiso 0.33 d E -1 G
C80 C 0.0463(14) 0.0355(19) 0.7047(7) 0.090(13) Uiso 0.33 d E -1 G
C100 C -0.0226(17) 0.0183(16) 0.5336(14) 0.012(5) Uiso 0.25 d . . .
C101 C 0.003(2) 0.0593(19) 0.6766(17) 0.022(6) Uiso 0.25 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O5 U2 O4 177.4(2) . .
O5 U2 O6 84.19(18) . .
O5 U2 N8 84.4(2) . .
O5 U2 N6 82.3(2) . .
O5 U2 N7 97.0(2) . .
O5 U2 N5 99.2(2) . .
O4 U2 O6 93.56(19) . .
O4 U2 N8 93.8(2) . .
O4 U2 N6 100.4(2) . .
O4 U2 N7 84.0(2) . .
O4 U2 N5 81.7(2) . .
O6 U2 N8 75.73(16) . .
O6 U2 N7 143.85(18) . .
O6 U2 N5 77.82(16) . .
N8 U2 N5 152.82(18) . .
N6 U2 O6 141.65(17) . .
N6 U2 N8 137.73(19) . .
N6 U2 N7 73.62(19) . .
N6 U2 N5 69.23(19) . .
N7 U2 N8 68.48(19) . .
N7 U2 N5 136.76(18) . .
O1 U1 O2 170.9(2) . .
O1 U1 O3 88.17(19) . .
O1 U1 N2 78.3(2) . .
O1 U1 N4 79.6(2) . .
O1 U1 N1 92.2(2) . .
O1 U1 N3 110.4(2) . .
O2 U1 O3 83.17(19) . .
O2 U1 N2 107.9(2) . .
O2 U1 N4 101.2(2) . .
O2 U1 N1 83.7(2) . .
O2 U1 N3 78.1(2) . .
O3 U1 N2 148.80(17) . .
O3 U1 N4 77.45(18) . .
O3 U1 N1 80.76(18) . .
O3 U1 N3 136.34(17) . .
N2 U1 N4 126.3(2) . .
N1 U1 N2 71.9(2) . .
N1 U1 N4 156.88(19) . .
N1 U1 N3 134.6(2) . .
N3 U1 N2 74.85(19) . .
N3 U1 N4 68.21(19) . .
C36 O3 U1 123.5(4) . .
C36 O3 C33 109.9(5) . .
C33 O3 U1 126.4(4) . .
C72 O6 U2 130.4(4) . .
C69 O6 U2 121.6(4) . .
C69 O6 C72 107.9(5) . .
C58 N8 U2 122.9(4) . .
C61 N8 U2 125.8(5) . .
C61 N8 C58 104.9(6) . .
C6 N2 U1 130.9(4) . .
C9 N2 U1 120.1(5) . .
C9 N2 C6 104.7(6) . .
C22 N4 U1 125.9(5) . .
C25 N4 U1 123.7(5) . .
C25 N4 C22 105.2(6) . .
C45 N6 U2 123.6(5) . .
C45 N6 C42 105.7(6) . .
C42 N6 U2 127.0(5) . .
C4 N1 U1 135.0(5) . .
C1 N1 U1 118.9(5) . .
C1 N1 C4 106.1(6) . .
C56 N7 U2 126.1(4) . .
C53 N7 U2 122.6(5) . .
C53 N7 C56 106.1(6) . .
C76 O7 C73 111.0(7) . .
C40 N5 U2 123.5(4) . .
C37 N5 U2 127.2(5) . .
C37 N5 C40 104.9(6) . .
C20 N3 U1 131.4(4) . .
C17 N3 U1 118.0(5) . .
C17 N3 C20 106.1(6) . .
C62 C63 H63 119.4 . .
C62 C63 C64 121.2(8) . .
C64 C63 H63 119.4 . .
C44 C43 H43 126.0 . .
C44 C43 C42 107.9(7) . .
C42 C43 H43 126.0 . .
H3A C3 H3B 108.5 . .
C4 C3 H3A 110.3 . .
C4 C3 H3B 110.3 . .
C2 C3 H3A 110.3 . .
C2 C3 H3B 110.3 . .
C2 C3 C4 107.2(7) . .
N6 C45 H45 123.8 . .
N6 C45 C44 112.5(7) . .
C44 C45 H45 123.8 . .
C65 C66 H66 119.1 . .
C67 C66 H66 119.1 . .
C67 C66 C65 121.8(8) . .
N4 C22 C23 109.0(7) . .
N4 C22 C21 125.6(7) . .
C23 C22 C21 125.1(7) . .
C58 C59 H59 126.8 . .
C60 C59 H59 126.8 . .
C60 C59 C58 106.4(7) . .
C43 C44 C45 105.5(7) . .
C43 C44 H44 127.3 . .
C45 C44 H44 127.3 . .
N5 C40 C39 108.6(6) . .
C41 C40 N5 124.5(6) . .
C41 C40 C39 126.0(7) . .
H71A C71 H71B 108.7 . .
C72 C71 H71A 110.5 . .
C72 C71 H71B 110.5 . .
C70 C71 H71A 110.5 . .
C70 C71 H71B 110.5 . .
C70 C71 C72 106.1(6) . .
N6 C42 C43 108.4(6) . .
C41 C42 N6 123.6(6) . .
C41 C42 C43 126.7(7) . .
N3 C20 C19 109.4(7) . .
N3 C20 C21 122.1(6) . .
C21 C20 C19 128.1(7) . .
O6 C72 C71 105.8(5) . .
O6 C72 H72A 110.6 . .
O6 C72 H72B 110.6 . .
C71 C72 H72A 110.6 . .
C71 C72 H72B 110.6 . .
H72A C72 H72B 108.7 . .
C40 C41 C46 117.7(6) . .
C42 C41 C40 125.8(7) . .
C42 C41 C46 116.1(6) . .
O3 C36 C35A 102.9(9) . .
O3 C36 C35B 103.6(12) . .
C35A C36 C35B 23.8(14) . .
C5 C6 N2 125.8(7) . .
C5 C6 C7 125.9(7) . .
C7 C6 N2 108.3(6) . .
C47 C46 C41 118.7(7) . .
C51 C46 C41 122.1(6) . .
C51 C46 C47 119.0(7) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C12 C11 C10 120.6(7) . .
C63 C62 C57 120.1(7) . .
C63 C62 C67 118.9(7) . .
C67 C62 C57 120.9(7) . .
C6 C5 C4 126.3(7) . .
C6 C5 C10 116.0(7) . .
C4 C5 C10 117.7(7) . .
N7 C56 C55 108.7(6) . .
C57 C56 N7 123.3(6) . .
C57 C56 C55 127.2(7) . .
N8 C58 C59 109.4(6) . .
N8 C58 C57 125.0(6) . .
C57 C58 C59 124.9(7) . .
C6 C7 H7 125.8 . .
C8 C7 C6 108.4(7) . .
C8 C7 H7 125.8 . .
N1 C4 C3 108.7(7) . .
N1 C4 C5 125.7(7) . .
C5 C4 C3 125.3(7) . .
C40 C39 H39 126.4 . .
C38 C39 C40 107.1(6) . .
C38 C39 H39 126.4 . .
C47 C48 H48 119.5 . .
C47 C48 C49 120.9(7) . .
C49 C48 H48 119.5 . .
C56 C57 C62 116.8(6) . .
C56 C57 C58 124.8(7) . .
C58 C57 C62 118.2(6) . .
C46 C47 H47 120.0 . .
C48 C47 C46 120.0(7) . .
C48 C47 H47 120.0 . .
O6 C69 H69A 110.6 . .
O6 C69 H69B 110.6 . .
O6 C69 C70 105.5(6) . .
H69A C69 H69B 108.8 . .
C70 C69 H69A 110.6 . .
C70 C69 H69B 110.6 . .
N4 C25 H25 123.7 . .
N4 C25 C24 112.7(7) . .
C24 C25 H25 123.7 . .
N2 C9 H9 123.5 . .
N2 C9 C8 112.9(7) . .
C8 C9 H9 123.5 . .
C39 C38 H38 126.5 . .
C39 C38 C37 107.0(6) . .
C37 C38 H38 126.5 . .
C71 C70 H70A 110.7 . .
C71 C70 H70B 110.7 . .
C69 C70 C71 105.2(6) . .
C69 C70 H70A 110.7 . .
C69 C70 H70B 110.7 . .
H70A C70 H70B 108.8 . .
C51 C50 H50 119.6 . .
C49 C50 H50 119.6 . .
C49 C50 C51 120.8(8) . .
C20 C19 H19 126.6 . .
C18 C19 C20 106.7(7) . .
C18 C19 H19 126.6 . .
C46 C51 C50 121.4(7) . .
C46 C51 H51 119.3 . .
C50 C51 H51 119.3 . .
C56 C55 H55 126.3 . .
C54 C55 C56 107.4(7) . .
C54 C55 H55 126.3 . .
C30 C31 H31 119.3 . .
C26 C31 H31 119.3 . .
C26 C31 C30 121.5(7) . .
N5 C37 C38 112.3(6) . .
N5 C37 H37 123.8 . .
C38 C37 H37 123.8 . .
C66 C65 C68 121.9(8) . .
C64 C65 C66 117.9(8) . .
C64 C65 C68 120.2(8) . .
C11 C10 C5 121.5(7) . .
C11 C10 C15 118.1(7) . .
C15 C10 C5 120.4(7) . .
C11 C12 H12 119.0 . .
C11 C12 C13 121.9(8) . .
C13 C12 H12 119.0 . .
N7 C53 H53 124.1 . .
N7 C53 C54 111.7(7) . .
C54 C53 H53 124.1 . .
C63 C64 H64 119.8 . .
C65 C64 C63 120.4(8) . .
C65 C64 H64 119.8 . .
C55 C54 C53 106.0(6) . .
C55 C54 H54 127.0 . .
C53 C54 H54 127.0 . .
N1 C1 H1 124.0 . .
N1 C1 C2 112.1(7) . .
C2 C1 H1 124.0 . .
C59 C60 H60 126.9 . .
C59 C60 C61 106.1(7) . .
C61 C60 H60 126.9 . .
C19 C18 H18 126.2 . .
C19 C18 C17 107.5(8) . .
C17 C18 H18 126.2 . .
C7 C8 C9 105.6(7) . .
C7 C8 H8 127.2 . .
C9 C8 H8 127.2 . .
C22 C23 H23 126.3 . .
C24 C23 C22 107.4(7) . .
C24 C23 H23 126.3 . .
C48 C49 C52 120.7(7) . .
C50 C49 C48 117.9(7) . .
C50 C49 C52 121.4(8) . .
C31 C30 H30 118.8 . .
C29 C30 C31 122.3(8) . .
C29 C30 H30 118.8 . .
O3 C33 C34 104.4(6) . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C22 C21 C26 116.5(7) . .
C20 C21 C22 124.9(7) . .
C20 C21 C26 118.5(7) . .
C31 C26 C21 121.2(7) . .
C31 C26 C27 117.2(8) . .
C27 C26 C21 121.6(7) . .
N3 C17 C18 110.2(8) . .
N3 C17 H17 124.9 . .
C18 C17 H17 124.9 . .
N8 C61 C60 113.2(7) . .
N8 C61 H61 123.4 . .
C60 C61 H61 123.4 . .
C10 C15 H15 119.8 . .
C14 C15 C10 120.5(8) . .
C14 C15 H15 119.8 . .
C25 C24 H24 127.1 . .
C23 C24 C25 105.7(7) . .
C23 C24 H24 127.1 . .
C66 C67 C62 119.6(8) . .
C66 C67 H67 120.2 . .
C62 C67 H67 120.2 . .
C73 C74 C75 101.5(8) . .
C15 C14 H14 119.1 . .
C15 C14 C13 121.8(8) . .
C13 C14 H14 119.1 . .
C12 C13 C14 117.0(8) . .
C12 C13 C16 120.8(8) . .
C14 C13 C16 122.1(8) . .
O7 C76 C75 103.4(8) . .
C3 C2 C1 106.0(7) . .
C3 C2 H2A 110.5 . .
C3 C2 H2B 110.5 . .
C1 C2 H2A 110.5 . .
C1 C2 H2B 110.5 . .
H2A C2 H2B 108.7 . .
C30 C29 C32 121.7(9) . .
C30 C29 C28 115.8(9) . .
C28 C29 C32 122.4(9) . .
O7 C73 C74 106.0(8) . .
C65 C68 H68A 109.5 . .
C65 C68 H68B 109.5 . .
C65 C68 H68C 109.5 . .
H68A C68 H68B 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C26 C27 H27 119.6 . .
C26 C27 C28 120.8(9) . .
C28 C27 H27 119.6 . .
C76 C75 C74 102.2(8) . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C29 C28 H28 118.9 . .
C27 C28 C29 122.2(9) . .
C27 C28 H28 118.9 . .
C78 C77 O8 105(3) . .
C77 C78 C79 103(3) . .
C79 C79 C78 98(4) 2_575 .
C35B C34 C33 112.6(14) . .
C34 C35B C36 109(2) . .
C83 O9 C100 32.3(10) . .
C80 O9 C83 109.5 . .
C80 O9 C100 141.1(10) . .
C101 O9 C83 74.9(13) . .
C101 O9 C80 35.3(13) . .
C101 O9 C100 107.1(16) . .
O9 C83 C82 106.4 . .
O9 C83 C101 50.8(10) . .
C82 C83 C101 58.4(10) . .
C100 C83 O9 76(2) . .
C100 C83 C82 159(3) . .
C100 C83 C101 127(2) . .
C83 C82 C81 101.5 . .
C83 C82 C101 66.4(10) . .
C81 C82 C101 37.7(10) . .
C80 C81 C82 101.5 . .
C101 C81 C82 74.1(18) . .
C101 C81 C80 31.6(18) . .
O9 C80 C81 106.4 . .
C101 C80 O9 68.1(18) . .
C101 C80 C81 38.3(18) . .
O9 C100 C100 108(2) . 2_556
C83 C100 O9 71.7(17) . .
C83 C100 C100 172(4) . 2_556
O9 C101 C83 54.4(10) . .
O9 C101 C82 106.6(19) . .
C82 C101 C83 55.2(10) . .
C81 C101 O9 173(3) . .
C81 C101 C83 119(2) . .
C81 C101 C82 68.2(17) . .
C80 C101 O9 77(2) . .
C80 C101 C83 130(3) . .
C80 C101 C82 151(4) . .
C80 C101 C81 110(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U2 O5 1.755(4) .
U2 O4 1.758(5) .
U2 O6 2.460(4) .
U2 N8 2.515(6) .
U2 N6 2.457(6) .
U2 N7 2.475(6) .
U2 N5 2.525(6) .
U1 O1 1.765(5) .
U1 O2 1.768(5) .
U1 O3 2.445(5) .
U1 N2 2.532(6) .
U1 N4 2.546(6) .
U1 N1 2.464(6) .
U1 N3 2.482(6) .
O3 C36 1.474(8) .
O3 C33 1.474(8) .
O6 C72 1.464(8) .
O6 C69 1.459(7) .
N8 C58 1.397(9) .
N8 C61 1.329(9) .
N2 C6 1.421(9) .
N2 C9 1.338(9) .
N4 C22 1.411(9) .
N4 C25 1.326(9) .
N6 C45 1.336(9) .
N6 C42 1.399(9) .
N1 C4 1.404(9) .
N1 C1 1.348(9) .
N7 C56 1.395(9) .
N7 C53 1.345(9) .
O7 C76 1.438(12) .
O7 C73 1.439(11) .
N5 C40 1.420(9) .
N5 C37 1.348(8) .
N3 C20 1.390(9) .
N3 C17 1.356(9) .
C63 H63 0.9500 .
C63 C62 1.359(10) .
C63 C64 1.390(11) .
C43 H43 0.9500 .
C43 C44 1.367(10) .
C43 C42 1.423(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.426(11) .
C3 C2 1.391(11) .
C45 H45 0.9500 .
C45 C44 1.411(10) .
C66 H66 0.9500 .
C66 C65 1.389(12) .
C66 C67 1.367(12) .
C22 C23 1.413(11) .
C22 C21 1.422(10) .
C59 H59 0.9500 .
C59 C58 1.424(10) .
C59 C60 1.370(11) .
C44 H44 0.9500 .
C40 C41 1.399(9) .
C40 C39 1.435(10) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C71 C72 1.534(9) .
C71 C70 1.531(10) .
C42 C41 1.390(10) .
C20 C19 1.417(10) .
C20 C21 1.403(11) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C41 C46 1.504(10) .
C36 C35A 1.48(3) .
C36 C35B 1.60(3) .
C6 C5 1.382(10) .
C6 C7 1.411(10) .
C46 C47 1.395(10) .
C46 C51 1.379(10) .
C11 H11 0.9500 .
C11 C10 1.382(10) .
C11 C12 1.380(11) .
C62 C57 1.498(10) .
C62 C67 1.384(11) .
C5 C4 1.405(10) .
C5 C10 1.492(10) .
C56 C57 1.392(9) .
C56 C55 1.426(9) .
C58 C57 1.408(9) .
C7 H7 0.9500 .
C7 C8 1.360(10) .
C39 H39 0.9500 .
C39 C38 1.361(10) .
C48 H48 0.9500 .
C48 C47 1.389(10) .
C48 C49 1.414(12) .
C47 H47 0.9500 .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C69 C70 1.522(10) .
C25 H25 0.9500 .
C25 C24 1.415(11) .
C9 H9 0.9500 .
C9 C8 1.407(10) .
C38 H38 0.9500 .
C38 C37 1.409(10) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C50 H50 0.9500 .
C50 C51 1.386(10) .
C50 C49 1.385(11) .
C19 H19 0.9500 .
C19 C18 1.360(12) .
C51 H51 0.9500 .
C55 H55 0.9500 .
C55 C54 1.373(11) .
C31 H31 0.9500 .
C31 C30 1.376(11) .
C31 C26 1.367(11) .
C37 H37 0.9500 .
C65 C64 1.363(12) .
C65 C68 1.528(11) .
C10 C15 1.404(10) .
C12 H12 0.9500 .
C12 C13 1.385(11) .
C53 H53 0.9500 .
C53 C54 1.413(11) .
C64 H64 0.9500 .
C54 H54 0.9500 .
C1 H1 0.9500 .
C1 C2 1.409(11) .
C60 H60 0.9500 .
C60 C61 1.397(11) .
C18 H18 0.9500 .
C18 C17 1.412(11) .
C8 H8 0.9500 .
C23 H23 0.9500 .
C23 C24 1.371(11) .
C49 C52 1.509(10) .
C30 H30 0.9500 .
C30 C29 1.360(11) .
C33 C34 1.546(12) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C21 C26 1.485(11) .
C26 C27 1.372(11) .
C17 H17 0.9500 .
C61 H61 0.9500 .
C15 H15 0.9500 .
C15 C14 1.369(12) .
C24 H24 0.9500 .
C67 H67 0.9500 .
C74 C73 1.512(14) .
C74 C75 1.540(15) .
C14 H14 0.9500 .
C14 C13 1.393(12) .
C13 C16 1.524(12) .
C76 C75 1.515(15) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C29 C32 1.515(13) .
C29 C28 1.385(14) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C27 H27 0.9500 .
C27 C28 1.375(14) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C28 H28 0.9500 .
C77 C78 1.30(3) .
C77 O8 1.43(4) .
C78 C79 1.81(4) .
C79 C79 1.25(5) 2_575
C34 C35B 1.29(3) .
O9 C83 1.4433 .
O9 C80 1.4429 .
O9 C100 1.48(3) .
O9 C101 1.38(3) .
C83 C82 1.5352 .
C83 C100 0.81(2) .
C83 C101 1.71(3) .
C82 C81 1.5388 .
C82 C101 1.59(3) .
C81 C80 1.5348 .
C81 C101 1.01(3) .
C80 C101 0.86(3) .
C100 C100 1.49(4) 2_556
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_4
U2 O6 C72 C71 157.5(4) .
U2 O6 C69 C70 -151.7(4) .
U2 N8 C58 C59 151.7(5) .
U2 N8 C58 C57 -37.6(9) .
U2 N8 C61 C60 -152.0(5) .
U2 N6 C45 C44 158.7(5) .
U2 N6 C42 C43 -156.6(5) .
U2 N6 C42 C41 35.9(9) .
U2 N7 C56 C57 36.1(10) .
U2 N7 C56 C55 -153.7(5) .
U2 N7 C53 C54 155.9(5) .
U2 N5 C40 C41 -35.0(9) .
U2 N5 C40 C39 155.1(4) .
U2 N5 C37 C38 -155.4(5) .
U1 O3 C36 C35A -147.6(8) .
U1 O3 C36 C35B -172.1(14) .
U1 O3 C33 C34 172.7(5) .
U1 N2 C6 C5 23.7(10) .
U1 N2 C6 C7 -156.3(5) .
U1 N2 C9 C8 159.6(5) .
U1 N4 C22 C23 -154.8(5) .
U1 N4 C22 C21 31.6(9) .
U1 N4 C25 C24 156.5(5) .
U1 N1 C4 C3 -179.9(5) .
U1 N1 C4 C5 -5.9(11) .
U1 N1 C1 C2 -179.9(5) .
U1 N3 C20 C19 152.9(5) .
U1 N3 C20 C21 -33.2(10) .
U1 N3 C17 C18 -157.3(5) .
O5 U2 O6 C72 176.4(6) .
O5 U2 O6 C69 1.4(5) .
O5 U2 N8 C58 -49.9(5) .
O5 U2 N8 C61 97.7(6) .
O5 U2 N6 C45 53.1(5) .
O5 U2 N6 C42 -151.7(6) .
O5 U2 N7 C56 30.5(6) .
O5 U2 N7 C53 -120.6(6) .
O5 U2 N5 C40 125.0(5) .
O5 U2 N5 C37 -82.0(6) .
O1 U1 O3 C36 -18.7(5) .
O1 U1 O3 C33 166.8(6) .
O1 U1 N2 C6 73.9(6) .
O1 U1 N2 C9 -79.1(5) .
O1 U1 N4 C22 74.4(5) .
O1 U1 N4 C25 -76.3(6) .
O1 U1 N1 C4 -62.5(6) .
O1 U1 N1 C1 119.4(5) .
O1 U1 N3 C20 -23.0(7) .
O1 U1 N3 C17 129.4(5) .
O4 U2 O6 C72 -5.0(6) .
O4 U2 O6 C69 -179.9(5) .
O4 U2 N8 C58 132.0(5) .
O4 U2 N8 C61 -80.4(6) .
O4 U2 N6 C45 -127.1(5) .
O4 U2 N6 C42 28.1(6) .
O4 U2 N7 C56 -147.1(6) .
O4 U2 N7 C53 61.9(6) .
O4 U2 N5 C40 -57.5(5) .
O4 U2 N5 C37 95.5(6) .
O2 U1 O3 C36 158.4(5) .
O2 U1 O3 C33 -16.0(6) .
O2 U1 N2 C6 -99.2(6) .
O2 U1 N2 C9 107.8(5) .
O2 U1 N4 C22 -114.9(5) .
O2 U1 N4 C25 94.4(6) .
O2 U1 N1 C4 125.6(6) .
O2 U1 N1 C1 -52.4(5) .
O2 U1 N3 C20 153.4(6) .
O2 U1 N3 C17 -54.1(5) .
O3 U1 N2 C6 7.8(8) .
O3 U1 N2 C9 -145.2(5) .
O3 U1 N4 C22 164.8(5) .
O3 U1 N4 C25 14.1(6) .
O3 U1 N1 C4 -150.3(6) .
O3 U1 N1 C1 31.6(5) .
O3 U1 N3 C20 86.8(6) .
O3 U1 N3 C17 -120.7(5) .
O3 C36 C35B C34 -3(3) .
O3 C33 C34 C35B 0(2) .
O6 U2 N8 C58 -135.3(5) .
O6 U2 N8 C61 12.3(6) .
O6 U2 N6 C45 123.5(5) .
O6 U2 N6 C42 -81.3(6) .
O6 U2 N7 C56 -59.2(7) .
O6 U2 N7 C53 149.7(5) .
O6 U2 N5 C40 -153.0(5) .
O6 U2 N5 C37 0.0(5) .
O6 C69 C70 C71 -24.3(7) .
N8 U2 O6 C72 -98.0(5) .
N8 U2 O6 C69 87.1(5) .
N8 U2 N6 C45 -19.7(7) .
N8 U2 N6 C42 135.6(5) .
N8 U2 N7 C56 -50.6(6) .
N8 U2 N7 C53 158.3(6) .
N8 U2 N5 C40 -139.4(5) .
N8 U2 N5 C37 13.5(8) .
N8 C58 C57 C62 179.2(6) .
N8 C58 C57 C56 -5.4(11) .
N2 U1 O3 C36 44.9(7) .
N2 U1 O3 C33 -129.5(6) .
N2 U1 N4 C22 7.4(6) .
N2 U1 N4 C25 -143.3(5) .
N2 U1 N1 C4 14.4(6) .
N2 U1 N1 C1 -163.6(6) .
N2 U1 N3 C20 -94.1(6) .
N2 U1 N3 C17 58.3(5) .
N2 C6 C5 C4 -4.6(12) .
N2 C6 C5 C10 173.2(6) .
N2 C6 C7 C8 0.1(8) .
N2 C9 C8 C7 -0.3(8) .
N4 U1 O3 C36 -98.4(5) .
N4 U1 O3 C33 87.1(6) .
N4 U1 N2 C6 141.5(5) .
N4 U1 N2 C9 -11.5(6) .
N4 U1 N1 C4 -130.7(7) .
N4 U1 N1 C1 51.3(8) .
N4 U1 N3 C20 46.1(6) .
N4 U1 N3 C17 -161.5(6) .
N4 C22 C23 C24 -1.1(8) .
N4 C22 C21 C20 6.5(11) .
N4 C22 C21 C26 -177.6(6) .
N4 C25 C24 C23 -1.5(9) .
N6 U2 O6 C72 106.7(6) .
N6 U2 O6 C69 -68.3(5) .
N6 U2 N8 C58 22.1(6) .
N6 U2 N8 C61 169.7(6) .
N6 U2 N7 C56 110.3(6) .
N6 U2 N7 C53 -40.8(6) .
N6 U2 N5 C40 47.0(5) .
N6 U2 N5 C37 -160.0(6) .
N6 C45 C44 C43 -0.6(9) .
N6 C42 C41 C40 6.1(11) .
N6 C42 C41 C46 178.8(6) .
N1 U1 O3 C36 73.8(5) .
N1 U1 O3 C33 -100.7(6) .
N1 U1 N2 C6 -22.3(6) .
N1 U1 N2 C9 -175.3(5) .
N1 U1 N4 C22 145.0(5) .
N1 U1 N4 C25 -5.7(9) .
N1 U1 N3 C20 -138.1(6) .
N1 U1 N3 C17 14.3(6) .
N1 C1 C2 C3 -0.9(10) .
N7 U2 O6 C72 -89.7(6) .
N7 U2 O6 C69 95.3(5) .
N7 U2 N8 C58 49.9(5) .
N7 U2 N8 C61 -162.5(7) .
N7 U2 N6 C45 -46.5(5) .
N7 U2 N6 C42 108.7(5) .
N7 U2 N5 C40 14.5(6) .
N7 U2 N5 C37 167.5(5) .
N7 C56 C57 C62 -177.2(6) .
N7 C56 C57 C58 7.3(11) .
N7 C56 C55 C54 -1.9(9) .
N7 C53 C54 C55 -1.1(9) .
O7 C76 C75 C74 -36.6(10) .
N5 U2 O6 C72 75.7(5) .
N5 U2 O6 C69 -99.3(5) .
N5 U2 N8 C58 -149.0(5) .
N5 U2 N8 C61 -1.4(9) .
N5 U2 N6 C45 156.0(6) .
N5 U2 N6 C42 -48.8(5) .
N5 U2 N7 C56 141.8(5) .
N5 U2 N7 C53 -9.2(7) .
N5 C40 C41 C42 -5.0(11) .
N5 C40 C41 C46 -177.6(6) .
N5 C40 C39 C38 3.3(8) .
N3 U1 O3 C36 -136.8(5) .
N3 U1 O3 C33 48.7(7) .
N3 U1 N2 C6 -171.0(6) .
N3 U1 N2 C9 36.0(5) .
N3 U1 N4 C22 -42.7(5) .
N3 U1 N4 C25 166.6(6) .
N3 U1 N1 C4 59.3(7) .
N3 U1 N1 C1 -118.8(5) .
N3 C20 C19 C18 1.6(9) .
N3 C20 C21 C22 -7.6(11) .
N3 C20 C21 C26 176.6(6) .
C63 C62 C57 C56 91.2(9) .
C63 C62 C57 C58 -93.0(9) .
C63 C62 C67 C66 0.6(14) .
C43 C42 C41 C40 -159.1(7) .
C43 C42 C41 C46 13.6(11) .
C45 N6 C42 C43 2.1(8) .
C45 N6 C42 C41 -165.4(7) .
C66 C65 C64 C63 0.1(13) .
C22 N4 C25 C24 0.8(8) .
C22 C23 C24 C25 1.5(8) .
C22 C21 C26 C31 70.0(10) .
C22 C21 C26 C27 -109.6(11) .
C59 C58 C57 C62 -11.6(10) .
C59 C58 C57 C56 163.9(7) .
C59 C60 C61 N8 1.2(10) .
C44 C43 C42 N6 -2.6(9) .
C44 C43 C42 C41 164.4(7) .
C40 N5 C37 C38 1.6(8) .
C40 C41 C46 C47 -113.7(7) .
C40 C41 C46 C51 71.5(9) .
C40 C39 C38 C37 -2.3(8) .
C42 N6 C45 C44 -0.9(8) .
C42 C43 C44 C45 1.9(9) .
C42 C41 C46 C47 73.0(9) .
C42 C41 C46 C51 -101.8(8) .
C20 N3 C17 C18 1.6(8) .
C20 C19 C18 C17 -0.6(9) .
C20 C21 C26 C31 -113.9(9) .
C20 C21 C26 C27 66.6(12) .
C72 O6 C69 C70 32.4(7) .
C72 C71 C70 C69 8.0(8) .
C41 C40 C39 C38 -166.5(7) .
C41 C46 C47 C48 -175.4(7) .
C41 C46 C51 C50 174.2(7) .
C36 O3 C33 C34 -2.3(9) .
C6 N2 C9 C8 0.3(8) .
C6 C5 C4 N1 -4.9(12) .
C6 C5 C4 C3 168.0(7) .
C6 C5 C10 C11 -59.0(10) .
C6 C5 C10 C15 117.7(9) .
C6 C7 C8 C9 0.1(8) .
C11 C10 C15 C14 2.4(14) .
C11 C12 C13 C14 2.6(14) .
C11 C12 C13 C16 -174.9(9) .
C62 C63 C64 C65 2.8(13) .
C5 C6 C7 C8 -179.9(7) .
C5 C10 C15 C14 -174.4(9) .
C56 N7 C53 C54 -0.1(9) .
C56 C55 C54 C53 1.8(9) .
C58 N8 C61 C60 0.2(9) .
C58 C59 C60 C61 -2.1(9) .
C7 C6 C5 C4 175.5(7) .
C7 C6 C5 C10 -6.8(10) .
C4 N1 C1 C2 1.5(9) .
C4 C3 C2 C1 -0.2(9) .
C4 C5 C10 C11 119.0(8) .
C4 C5 C10 C15 -64.3(10) .
C39 C40 C41 C42 163.1(7) .
C39 C40 C41 C46 -9.5(10) .
C39 C38 C37 N5 0.5(9) .
C57 C62 C67 C66 177.3(8) .
C57 C56 C55 C54 167.8(7) .
C47 C46 C51 C50 -0.6(12) .
C47 C48 C49 C50 -1.0(12) .
C47 C48 C49 C52 177.8(8) .
C69 O6 C72 C71 -27.0(7) .
C25 N4 C22 C23 0.2(7) .
C25 N4 C22 C21 -173.4(7) .
C9 N2 C6 C5 179.8(7) .
C9 N2 C6 C7 -0.3(7) .
C70 C71 C72 O6 11.0(8) .
C19 C20 C21 C22 165.1(7) .
C19 C20 C21 C26 -10.7(11) .
C19 C18 C17 N3 -0.6(9) .
C51 C46 C47 C48 -0.4(11) .
C51 C50 C49 C48 0.0(12) .
C51 C50 C49 C52 -178.9(8) .
C55 C56 C57 C62 14.5(11) .
C55 C56 C57 C58 -161.0(7) .
C31 C30 C29 C32 178.5(11) .
C31 C30 C29 C28 -4.6(17) .
C31 C26 C27 C28 -0.7(19) .
C37 N5 C40 C41 167.0(6) .
C37 N5 C40 C39 -2.9(7) .
C65 C66 C67 C62 2.3(16) .
C10 C11 C12 C13 -1.7(13) .
C10 C5 C4 N1 177.4(6) .
C10 C5 C4 C3 -9.7(11) .
C10 C15 C14 C13 -1.5(16) .
C12 C11 C10 C5 175.9(7) .
C12 C11 C10 C15 -0.8(12) .
C53 N7 C56 C57 -169.0(7) .
C53 N7 C56 C55 1.2(8) .
C64 C63 C62 C57 -179.8(7) .
C64 C63 C62 C67 -3.2(12) .
C1 N1 C4 C3 -1.6(8) .
C1 N1 C4 C5 172.3(7) .
C60 C59 C58 N8 2.3(8) .
C60 C59 C58 C57 -168.3(7) .
C23 C22 C21 C20 -166.1(7) .
C23 C22 C21 C26 9.8(10) .
C49 C48 C47 C46 1.3(12) .
C49 C50 C51 C46 0.8(13) .
C30 C31 C26 C21 -179.2(8) .
C30 C31 C26 C27 0.4(14) .
C30 C29 C28 C27 4(2) .
C33 O3 C36 C35A 27.6(10) .
C33 O3 C36 C35B 3.2(15) .
C33 C34 C35B C36 2(3) .
C21 C22 C23 C24 172.5(7) .
C21 C20 C19 C18 -171.8(7) .
C21 C26 C27 C28 178.9(13) .
C26 C31 C30 C29 2.4(15) .
C26 C27 C28 C29 -2(3) .
C17 N3 C20 C19 -2.0(8) .
C17 N3 C20 C21 171.9(7) .
C61 N8 C58 C59 -1.6(8) .
C61 N8 C58 C57 169.1(7) .
C15 C14 C13 C12 -1.0(16) .
C15 C14 C13 C16 176.4(10) .
C67 C66 C65 C64 -2.7(15) .
C67 C66 C65 C68 178.5(9) .
C67 C62 C57 C56 -85.4(10) .
C67 C62 C57 C58 90.5(9) .
C76 O7 C73 C74 4.3(10) .
C2 C3 C4 N1 1.1(9) .
C2 C3 C4 C5 -172.8(7) .
C73 O7 C76 C75 20.7(10) .
C73 C74 C75 C76 38.6(10) .
C68 C65 C64 C63 179.0(8) .
C75 C74 C73 O7 -26.8(10) .
C35A C36 C35B C34 -94(4) .
C32 C29 C28 C27 -178.8(15) .
C77 C78 C79 C79 -49(4) 2_575
O8 C77 C78 C79 73(3) .
O9 C83 C82 C81 31.5 .
O9 C83 C82 C101 17.5(15) .
O9 C83 C100 C100 -90(28) 2_556
O9 C83 C101 C82 -158.2(18) .
O9 C83 C101 C81 177(4) .
O9 C83 C101 C80 -14(3) .
O9 C80 C101 C83 12(3) .
O9 C80 C101 C82 100(6) .
O9 C80 C101 C81 -179(4) .
C83 O9 C80 C81 -12.4 .
C83 O9 C80 C101 -12(3) .
C83 O9 C100 C100 172(4) 2_556
C83 O9 C101 C82 18.5(15) .
C83 O9 C101 C81 -21(32) .
C83 O9 C101 C80 169(3) .
C83 C82 C81 C80 -37.4 .
C83 C82 C81 C101 -21(2) .
C83 C82 C101 O9 -18.4(15) .
C83 C82 C101 C81 157(2) .
C83 C82 C101 C80 -111(6) .
C82 C83 C100 O9 -99(5) .
C82 C83 C100 C100 170(23) 2_556
C82 C83 C101 O9 158.2(18) .
C82 C83 C101 C81 -25(3) .
C82 C83 C101 C80 144(5) .
C82 C81 C80 O9 31.5 .
C82 C81 C80 C101 30(4) .
C82 C81 C101 O9 41(32) .
C82 C81 C101 C83 22(2) .
C82 C81 C101 C80 -149(4) .
C81 C82 C101 O9 -175(4) .
C81 C82 C101 C83 -157(2) .
C81 C82 C101 C80 92(6) .
C81 C80 C101 O9 179(4) .
C81 C80 C101 C83 -169(7) .
C81 C80 C101 C82 -81(6) .
C80 O9 C83 C82 -12.4 .
C80 O9 C83 C100 -170(3) .
C80 O9 C83 C101 6.9(17) .
C80 O9 C100 C83 15(5) .
C80 O9 C100 C100 -173(2) 2_556
C80 O9 C101 C83 -169(3) .
C80 O9 C101 C82 -150(4) .
C80 O9 C101 C81 171(35) .
C80 C81 C101 O9 -170(36) .
C80 C81 C101 C83 170(6) .
C80 C81 C101 C82 149(4) .
C100 O9 C83 C82 158(3) .
C100 O9 C83 C101 177(3) .
C100 O9 C80 C81 -21(3) .
C100 O9 C80 C101 -20(4) .
C100 O9 C101 C83 -1.6(17) .
C100 O9 C101 C82 17(2) .
C100 O9 C101 C81 -22(33) .
C100 O9 C101 C80 167(3) .
C100 C83 C82 C81 125(6) .
C100 C83 C82 C101 111(6) .
C100 C83 C101 O9 3(4) .
C100 C83 C101 C82 -155(4) .
C100 C83 C101 C81 -179(5) .
C100 C83 C101 C80 -11(6) .
C101 O9 C83 C82 -19.3(17) .
C101 O9 C83 C100 -177(3) .
C101 O9 C80 C81 -1(3) .
C101 O9 C100 C83 3(3) .
C101 O9 C100 C100 175(2) 2_556
C101 C83 C82 C81 14.1(15) .
C101 C83 C100 O9 -3(3) .
C101 C83 C100 C100 -93(28) 2_556
C101 C82 C81 C80 -16(2) .
C101 C81 C80 O9 1(4) .
