#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:41:45 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/20/7042055.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_7042055
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         '2(C36 H34 N4 O5 U), C4 O, 1.4(C5)'
_chemical_formula_sum            'C90 H78 N8 O11 U2'
_chemical_formula_weight         1923.66
_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     iterative
_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                99.0510(10)
_cell_angle_beta                 103.8570(10)
_cell_angle_gamma                98.0330(10)
_cell_formula_units_Z            2
_cell_length_a                   14.5004(7)
_cell_length_b                   16.3863(8)
_cell_length_c                   16.7499(9)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.429
_cell_measurement_theta_min      2.258
_cell_volume                     3750.1(3)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_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  0.0374
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41352
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         1.619
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.384
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0906 before and 0.0405 after correction.
The Ratio of minimum to maximum transmission is 0.7725.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'red orange'
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       plate
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.230
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         17045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0621P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12380
_reflns_number_total             17045
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00150a2.cif
_cod_data_source_block           1113SF
_cod_depositor_comments
'Adding full bibliography for 7042053--7042056.cif.'
_cod_database_code               7042055
_shelxl_version_number           2013-4
_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.
;
_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.a Secondary CH2 refined with riding coordinates:
 C72(H72A,H72B), C70(H70A,H70B), C69(H69A,H69B), C34(H34A,H34B), C33(H33A,
 H33B), C36(H36A,H36B), C71(H71A,H71B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C18(H18), C2(H2), C1(H1), C23(H23), C58(H58), C48(H48), C50(H50),
 C59(H59), C54(H54), C67(H67), C22(H22), C53(H53), C64(H64), C27(H27), C16(H16),
  C51(H51), C37(H37), C3(H3), C39(H39), C38(H38), C17(H17), C57(H57), C32(H32),
 C11(H11), C55(H55), C63(H63), C43(H43), C65(H65), C7(H7), C28(H28), C31(H31),
 C30(H30), C14(H14), C10(H10), C13(H13), C47(H47), C44(H44), C15(H15), C8(H8)
2.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C68(H68A,H68B,H68C), C26(H26A,H26B,H26C), C25(H25A,H25B,
 H25C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
U2 U 0.84038(2) 0.47735(2) 0.81227(2) 0.02353(6) Uani 1 1 d .
U1 U 0.23654(2) 0.51315(2) 0.63026(2) 0.02601(7) Uani 1 1 d .
O3 O 0.1636(2) 0.4338(2) 0.4857(2) 0.0276(9) Uani 1 1 d .
O10 O 0.9881(3) 0.4191(2) 0.8364(2) 0.0254(8) Uani 1 1 d .
O1 O 0.3461(3) 0.4978(3) 0.6079(2) 0.0331(9) Uani 1 1 d .
O6 O 0.8215(3) 0.4275(2) 0.8944(2) 0.0322(9) Uani 1 1 d .
O7 O 0.8736(3) 0.5165(2) 0.7291(2) 0.0306(9) Uani 1 1 d .
N2 N 0.3360(3) 0.6483(3) 0.7097(3) 0.0312(11) Uani 1 1 d .
N7 N 0.6779(3) 0.4808(3) 0.7167(3) 0.0258(10) Uani 1 1 d .
N5 N 0.9696(3) 0.6040(3) 0.8931(3) 0.0284(11) Uani 1 1 d .
N1 N 0.2028(3) 0.6312(3) 0.5514(3) 0.0283(11) Uani 1 1 d .
N8 N 0.7749(3) 0.3352(3) 0.7245(3) 0.0290(11) Uani 1 1 d .
O9 O 0.8925(4) 1.0708(3) 0.9332(3) 0.0509(12) Uani 1 1 d .
C72 C 1.0430(4) 0.4043(4) 0.7733(3) 0.0335(14) Uani 1 1 d .
H72A H 1.0908 0.4551 0.7767 0.040 Uiso 1 1 calc R
H72B H 0.9992 0.3882 0.7158 0.040 Uiso 1 1 calc R
N6 N 0.7737(3) 0.5823(3) 0.8934(3) 0.0248(10) Uani 1 1 d .
O8 O 0.3358(3) 0.1735(3) 0.3235(3) 0.0533(13) Uani 1 1 d .
N3 N 0.2818(3) 0.5004(3) 0.7796(3) 0.0319(11) Uani 1 1 d .
O4 O 0.6371(4) 0.2055(3) 0.9345(3) 0.0570(14) Uani 1 1 d .
C5 C 0.2302(4) 0.7492(4) 0.6725(3) 0.0275(12) Uani 1 1 d .
C40 C 0.9596(4) 0.6888(4) 0.9036(3) 0.0279(12) Uani 1 1 d .
O5 O 0.1444(4) 1.0554(3) 0.8148(3) 0.0565(14) Uani 1 1 d .
N4 N 0.2205(3) 0.3627(3) 0.6454(3) 0.0310(11) Uani 1 1 d .
C70 C 1.1164(5) 0.3514(5) 0.8891(4) 0.057(2) Uani 1 1 d .
H70A H 1.1783 0.3916 0.9133 0.069 Uiso 1 1 calc R
H70B H 1.1220 0.2988 0.9105 0.069 Uiso 1 1 calc R
C69 C 1.0342(4) 0.3885(4) 0.9113(3) 0.0330(14) Uani 1 1 d .
H69A H 0.9879 0.3453 0.9240 0.040 Uiso 1 1 calc R
H69B H 1.0586 0.4353 0.9606 0.040 Uiso 1 1 calc R
C52 C 0.6866(4) 0.5565(4) 0.9057(3) 0.0331(14) Uani 1 1 d .
H52 H 0.6605 0.4998 0.9051 0.040 Uiso 1 1 calc R
C34 C 0.0624(4) 0.4145(4) 0.4371(4) 0.0356(14) Uani 1 1 d .
H34A H 0.0441 0.4629 0.4124 0.043 Uiso 1 1 calc R
H34B H 0.0196 0.4007 0.4729 0.043 Uiso 1 1 calc R
C19 C 0.3468(4) 0.4516(4) 0.8147(3) 0.0299(13) Uani 1 1 d .
C41 C 0.8731(4) 0.7182(4) 0.9029(3) 0.0279(12) Uani 1 1 d .
C18 C 0.3878(4) 0.4883(4) 0.9017(3) 0.0355(14) Uani 1 1 d .
H18 H 0.4355 0.4691 0.9400 0.043 Uiso 1 1 calc R
C21 C 0.4314(4) 0.3311(4) 0.8158(3) 0.0280(12) Uani 1 1 d .
C2 C 0.4433(4) 0.7313(4) 0.8243(4) 0.0391(15) Uani 1 1 d .
H2 H 0.4993 0.7501 0.8704 0.047 Uiso 1 1 calc R
C1 C 0.4197(4) 0.6536(4) 0.7674(4) 0.0351(14) Uani 1 1 d .
H1 H 0.4578 0.6109 0.7696 0.042 Uiso 1 1 calc R
C60 C 0.6985(4) 0.3000(4) 0.6533(3) 0.0291(13) Uani 1 1 d .
C49 C 0.7855(4) 0.6684(4) 0.9011(3) 0.0273(12) Uani 1 1 d .
C42 C 0.8774(4) 0.8114(4) 0.9091(3) 0.0315(13) Uani 1 1 d .
C23 C 0.4898(5) 0.2514(4) 0.9206(4) 0.0460(17) Uani 1 1 d .
H23 H 0.4808 0.2250 0.9655 0.055 Uiso 1 1 calc R
C58 C 0.7712(5) 0.1939(4) 0.6902(4) 0.0416(16) Uani 1 1 d .
H58 H 0.7885 0.1403 0.6921 0.050 Uiso 1 1 calc R
C48 C 0.8549(4) 0.8596(4) 0.9757(4) 0.0380(15) Uani 1 1 d .
H48 H 0.8360 0.8331 1.0173 0.046 Uiso 1 1 calc R
C50 C 0.7004(4) 0.6947(4) 0.9158(3) 0.0320(14) Uani 1 1 d .
H50 H 0.6882 0.7505 0.9218 0.038 Uiso 1 1 calc R
C59 C 0.6960(4) 0.2127(4) 0.6322(4) 0.0370(15) Uani 1 1 d .
H59 H 0.6510 0.1741 0.5866 0.044 Uiso 1 1 calc R
C54 C 0.5718(4) 0.5503(4) 0.6422(3) 0.0316(13) Uani 1 1 d .
H54 H 0.5397 0.5948 0.6279 0.038 Uiso 1 1 calc R
C67 C 0.5077(5) 0.2322(4) 0.3893(4) 0.0390(15) Uani 1 1 d .
H67 H 0.5250 0.2181 0.3383 0.047 Uiso 1 1 calc R
C12 C 0.1857(4) 0.7079(4) 0.5898(3) 0.0294(13) Uani 1 1 d .
C22 C 0.4200(5) 0.2929(4) 0.8817(4) 0.0409(16) Uani 1 1 d .
H22 H 0.3635 0.2952 0.9007 0.049 Uiso 1 1 calc R
C53 C 0.6469(4) 0.5536(4) 0.7146(3) 0.0281(12) Uani 1 1 d .
H53 H 0.6727 0.6025 0.7574 0.034 Uiso 1 1 calc R
C64 C 0.4582(4) 0.2776(4) 0.5376(4) 0.0399(16) Uani 1 1 d .
H64 H 0.4409 0.2932 0.5883 0.048 Uiso 1 1 calc R
C4 C 0.3046(4) 0.7229(4) 0.7277(4) 0.0294(13) Uani 1 1 d .
C27 C 0.5857(5) 0.2890(5) 0.8295(4) 0.0460(17) Uani 1 1 d .
H27 H 0.6434 0.2894 0.8121 0.055 Uiso 1 1 calc R
C33 C 0.2225(4) 0.4037(4) 0.4322(4) 0.0358(14) Uani 1 1 d .
H33A H 0.2808 0.3877 0.4656 0.043 Uiso 1 1 calc R
H33B H 0.2428 0.4475 0.4022 0.043 Uiso 1 1 calc R
C16 C 0.2811(5) 0.5619(4) 0.8426(4) 0.0378(15) Uani 1 1 d .
H16 H 0.2426 0.6041 0.8367 0.045 Uiso 1 1 calc R
C51 C 0.6396(4) 0.6249(4) 0.9195(3) 0.0360(14) Uani 1 1 d .
H51 H 0.5776 0.6228 0.9296 0.043 Uiso 1 1 calc R
C62 C 0.5542(4) 0.2962(4) 0.5372(3) 0.0288(13) Uani 1 1 d .
C37 C 1.0642(4) 0.6057(4) 0.9062(4) 0.0338(14) Uani 1 1 d .
H37 H 1.0920 0.5566 0.9022 0.041 Uiso 1 1 calc R
C56 C 0.6214(4) 0.4263(4) 0.6416(3) 0.0257(12) Uani 1 1 d .
C3 C 0.3709(4) 0.7742(4) 0.8009(4) 0.0359(14) Uani 1 1 d .
H3 H 0.3656 0.8281 0.8281 0.043 Uiso 1 1 calc R
C39 C 1.0529(4) 0.7405(4) 0.9243(3) 0.0299(13) Uani 1 1 d .
H39 H 1.0668 0.8002 0.9344 0.036 Uiso 1 1 calc R
C38 C 1.1189(4) 0.6879(4) 0.9268(4) 0.0374(15) Uani 1 1 d .
H38 H 1.1872 0.7037 0.9397 0.045 Uiso 1 1 calc R
C17 C 0.3456(5) 0.5560(4) 0.9195(4) 0.0400(16) Uani 1 1 d .
H17 H 0.3570 0.5919 0.9726 0.048 Uiso 1 1 calc R
C6 C 0.2032(4) 0.8303(4) 0.7044(3) 0.0302(13) Uani 1 1 d .
C61 C 0.6283(4) 0.3444(4) 0.6147(3) 0.0262(12) Uani 1 1 d .
C57 C 0.8168(4) 0.2705(4) 0.7458(4) 0.0365(15) Uani 1 1 d .
H57 H 0.8707 0.2758 0.7928 0.044 Uiso 1 1 calc R
C32 C 0.1676(4) 0.2955(4) 0.5877(4) 0.0387(15) Uani 1 1 d .
H32 H 0.1121 0.2983 0.5452 0.046 Uiso 1 1 calc R
C11 C 0.2276(5) 0.9025(4) 0.6767(4) 0.0413(16) Uani 1 1 d .
H11 H 0.2587 0.8999 0.6327 0.050 Uiso 1 1 calc R
C36 C 0.0551(5) 0.3392(4) 0.3686(4) 0.0456(17) Uani 1 1 d .
H36A H 0.0180 0.2883 0.3790 0.055 Uiso 1 1 calc R
H36B H 0.0219 0.3495 0.3132 0.055 Uiso 1 1 calc R
C55 C 0.5548(4) 0.4707(4) 0.5973(3) 0.0323(14) Uani 1 1 d .
H55 H 0.5070 0.4486 0.5457 0.039 Uiso 1 1 calc R
C20 C 0.3553(4) 0.3748(4) 0.7724(3) 0.0269(12) Uani 1 1 d .
C63 C 0.5773(4) 0.2720(4) 0.4626(4) 0.0382(15) Uani 1 1 d .
H63 H 0.6430 0.2829 0.4616 0.046 Uiso 1 1 calc R
C43 C 0.9055(4) 0.8513(4) 0.8496(4) 0.0344(14) Uani 1 1 d .
H43 H 0.9225 0.8191 0.8048 0.041 Uiso 1 1 calc R
C65 C 0.3871(4) 0.2370(4) 0.4663(4) 0.0444(17) Uani 1 1 d .
H65 H 0.3217 0.2253 0.4680 0.053 Uiso 1 1 calc R
C7 C 0.1590(4) 0.8344(4) 0.7688(4) 0.0352(14) Uani 1 1 d .
H7 H 0.1428 0.7853 0.7898 0.042 Uiso 1 1 calc R
C28 C 0.5153(4) 0.3286(4) 0.7910(4) 0.0394(15) Uani 1 1 d .
H28 H 0.5246 0.3550 0.7461 0.047 Uiso 1 1 calc R
C24 C 0.5732(4) 0.2486(4) 0.8932(4) 0.0396(15) Uani 1 1 d .
C31 C 0.2021(5) 0.2216(4) 0.5966(4) 0.0446(17) Uani 1 1 d .
H31 H 0.1746 0.1671 0.5635 0.053 Uiso 1 1 calc R
C46 C 0.9222(6) 1.1130(4) 0.8734(5) 0.061(2) Uani 1 1 d .
H46A H 0.9230 1.1733 0.8893 0.091 Uiso 1 1 calc GR
H46B H 0.8769 1.0907 0.8180 0.091 Uiso 1 1 calc GR
H46C H 0.9871 1.1041 0.8715 0.091 Uiso 1 1 calc GR
C30 C 0.2845(4) 0.2430(4) 0.6630(4) 0.0379(15) Uani 1 1 d .
H30 H 0.3263 0.2065 0.6831 0.046 Uiso 1 1 calc R
C45 C 0.8874(5) 0.9841(4) 0.9201(4) 0.0402(16) Uani 1 1 d .
C14 C 0.1150(4) 0.6899(4) 0.4522(4) 0.0384(15) Uani 1 1 d .
H14 H 0.0808 0.6971 0.3986 0.046 Uiso 1 1 calc R
C10 C 0.2089(5) 0.9793(4) 0.7103(4) 0.0486(18) Uani 1 1 d .
H10 H 0.2260 1.0281 0.6891 0.058 Uiso 1 1 calc R
C13 C 0.1285(4) 0.7429(4) 0.5271(4) 0.0340(14) Uani 1 1 d .
H13 H 0.1042 0.7936 0.5358 0.041 Uiso 1 1 calc R
C29 C 0.2944(4) 0.3299(4) 0.6951(3) 0.0314(13) Uani 1 1 d .
C47 C 0.8595(5) 0.9443(4) 0.9821(4) 0.0444(17) Uani 1 1 d .
H47 H 0.8441 0.9763 1.0280 0.053 Uiso 1 1 calc R
C71 C 1.0919(5) 0.3342(5) 0.7959(4) 0.0515(19) Uani 1 1 d .
H71A H 1.1509 0.3346 0.7760 0.062 Uiso 1 1 calc R
H71B H 1.0482 0.2792 0.7719 0.062 Uiso 1 1 calc R
C9 C 0.1650(5) 0.9835(4) 0.7749(4) 0.0405(15) Uani 1 1 d .
C44 C 0.9096(4) 0.9368(4) 0.8534(4) 0.0345(14) Uani 1 1 d .
H44 H 0.9275 0.9626 0.8110 0.041 Uiso 1 1 calc R
C15 C 0.1611(4) 0.6231(4) 0.4694(3) 0.0338(14) Uani 1 1 d .
H15 H 0.1627 0.5771 0.4278 0.041 Uiso 1 1 calc R
C8 C 0.1380(5) 0.9104(4) 0.8031(4) 0.0428(16) Uani 1 1 d .
H8 H 0.1052 0.9124 0.8460 0.051 Uiso 1 1 calc R
C66 C 0.4120(4) 0.2133(4) 0.3918(4) 0.0341(14) Uani 1 1 d .
C35 C 0.1572(5) 0.3276(4) 0.3707(4) 0.0469(18) Uani 1 1 d .
H35A H 0.1681 0.3250 0.3143 0.056 Uiso 1 1 calc R
H35B H 0.1698 0.2751 0.3899 0.056 Uiso 1 1 calc R
O2 O 0.1235(3) 0.5231(3) 0.6489(2) 0.0347(10) Uani 1 1 d .
C68 C 0.3546(5) 0.1596(6) 0.2447(4) 0.064(2) Uani 1 1 d .
H68A H 0.4118 0.1334 0.2484 0.096 Uiso 1 1 calc GR
H68B H 0.3662 0.2133 0.2268 0.096 Uiso 1 1 calc GR
H68C H 0.2989 0.1223 0.2039 0.096 Uiso 1 1 calc GR
C26 C 0.1800(8) 1.1335(5) 0.7910(6) 0.086(3) Uani 1 1 d .
H26A H 0.1448 1.1335 0.7332 0.130 Uiso 1 1 calc GR
H26B H 0.2491 1.1380 0.7950 0.130 Uiso 1 1 calc GR
H26C H 0.1699 1.1815 0.8288 0.130 Uiso 1 1 calc GR
C25 C 0.7106(7) 0.1883(6) 0.9026(5) 0.084(3) Uani 1 1 d .
H25A H 0.6852 0.1618 0.8430 0.125 Uiso 1 1 calc GR
H25B H 0.7442 0.1499 0.9330 0.125 Uiso 1 1 calc GR
H25C H 0.7559 0.2405 0.9084 0.125 Uiso 1 1 calc GR
C77 C 0.5358(13) 1.0198(11) 0.6500(12) 0.184(7) Uiso 1 1 d .
C78 C 0.4329(14) 1.0309(11) 0.5791(12) 0.174(6) Uiso 1 1 d .
C75 C 0.4428(17) 1.0772(14) 0.7228(15) 0.208(8) Uiso 1 1 d .
C76 C 0.505(2) 1.0216(17) 0.7361(17) 0.264(11) Uiso 1 1 d .
O11 O 0.3871(8) 1.0643(7) 0.6414(8) 0.169(4) Uiso 1 1 d .
C82 C 0.0878(10) -0.0207(9) 0.3320(9) 0.123(4) Uiso 1 1 d .
C80 C 0.1542(11) -0.0373(9) 0.4614(9) 0.131(5) Uiso 1 1 d .
C83 C 0.1070(14) 0.0636(12) 0.3838(12) 0.184(7) Uiso 1 1 d .
C81 C 0.1947(11) 0.0295(10) 0.4101(9) 0.153(6) Uiso 1 1 d .
C79 C 0.0535(16) -0.0567(13) 0.4037(13) 0.206(8) Uiso 1 1 d .
C74 C 0.5891(18) 0.9511(14) 0.9822(15) 0.249(10) Uiso 1 1 d .
C73 C 0.5165(18) 1.0017(15) 1.0571(13) 0.241(10) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O10 U2 N7 148.95(13) . .
O10 U2 N5 76.92(14) . .
O10 U2 N8 81.02(13) . .
O10 U2 N6 135.84(13) . .
O6 U2 O10 82.86(15) . .
O6 U2 N7 108.55(16) . .
O6 U2 N5 101.03(16) . .
O6 U2 N8 83.75(17) . .
O6 U2 N6 78.12(16) . .
O7 U2 O10 88.03(15) . .
O7 U2 O6 170.51(17) . .
O7 U2 N7 78.18(16) . .
O7 U2 N5 79.34(16) . .
O7 U2 N8 92.26(16) . .
O7 U2 N6 110.51(16) . .
N7 U2 N5 126.32(15) . .
N8 U2 N7 72.01(14) . .
N8 U2 N5 156.58(16) . .
N6 U2 N7 75.21(14) . .
N6 U2 N5 68.31(14) . .
N6 U2 N8 134.83(15) . .
O3 U1 N1 78.54(13) . .
O3 U1 N3 144.05(14) . .
O3 U1 N4 76.18(13) . .
O1 U1 O3 83.92(15) . .
O1 U1 N2 81.98(17) . .
O1 U1 N1 98.93(17) . .
O1 U1 N3 97.62(17) . .
O1 U1 N4 84.23(17) . .
O1 U1 O2 176.79(18) . .
N2 U1 O3 141.77(14) . .
N2 U1 N1 68.88(15) . .
N2 U1 N3 73.27(16) . .
N2 U1 N4 136.82(15) . .
N3 U1 N1 135.77(15) . .
N3 U1 N4 68.32(15) . .
N4 U1 N1 154.04(14) . .
O2 U1 O3 93.34(15) . .
O2 U1 N2 101.23(17) . .
O2 U1 N1 82.13(17) . .
O2 U1 N3 83.60(17) . .
O2 U1 N4 93.50(17) . .
C34 O3 U1 129.3(3) . .
C33 O3 U1 121.8(3) . .
C33 O3 C34 108.8(4) . .
C72 O10 U2 123.9(3) . .
C69 O10 U2 127.2(3) . .
C69 O10 C72 108.8(4) . .
C1 N2 U1 122.4(4) . .
C1 N2 C4 106.6(5) . .
C4 N2 U1 126.8(4) . .
C53 N7 U2 120.1(3) . .
C53 N7 C56 104.9(4) . .
C56 N7 U2 131.5(3) . .
C40 N5 U2 126.8(3) . .
C37 N5 U2 124.1(4) . .
C37 N5 C40 105.1(5) . .
C12 N1 U1 122.5(3) . .
C15 N1 U1 126.9(4) . .
C15 N1 C12 105.5(5) . .
C60 N8 U2 135.7(4) . .
C57 N8 U2 118.8(4) . .
C57 N8 C60 105.5(5) . .
C45 O9 C46 117.0(5) . .
O10 C72 H72A 111.0 . .
O10 C72 H72B 111.0 . .
O10 C72 C71 103.8(5) . .
H72A C72 H72B 109.0 . .
C71 C72 H72A 111.0 . .
C71 C72 H72B 111.0 . .
C52 N6 U2 117.0(4) . .
C52 N6 C49 106.6(5) . .
C49 N6 U2 130.8(4) . .
C66 O8 C68 117.6(5) . .
C19 N3 U1 125.8(4) . .
C16 N3 U1 122.9(4) . .
C16 N3 C19 106.2(5) . .
C25 O4 C24 118.4(6) . .
C12 C5 C4 124.7(5) . .
C12 C5 C6 118.8(5) . .
C4 C5 C6 116.4(5) . .
N5 C40 C39 108.9(5) . .
C41 C40 N5 125.4(5) . .
C41 C40 C39 125.3(5) . .
C9 O5 C26 116.3(5) . .
C32 N4 U1 126.7(4) . .
C32 N4 C29 104.1(5) . .
C29 N4 U1 123.7(3) . .
H70A C70 H70B 108.8 . .
C69 C70 H70A 110.7 . .
C69 C70 H70B 110.7 . .
C71 C70 H70A 110.7 . .
C71 C70 H70B 110.7 . .
C71 C70 C69 105.3(5) . .
O10 C69 C70 104.8(5) . .
O10 C69 H69A 110.8 . .
O10 C69 H69B 110.8 . .
C70 C69 H69A 110.8 . .
C70 C69 H69B 110.8 . .
H69A C69 H69B 108.9 . .
N6 C52 H52 124.6 . .
N6 C52 C51 110.9(6) . .
C51 C52 H52 124.6 . .
O3 C34 H34A 110.7 . .
O3 C34 H34B 110.7 . .
O3 C34 C36 105.3(5) . .
H34A C34 H34B 108.8 . .
C36 C34 H34A 110.7 . .
C36 C34 H34B 110.7 . .
N3 C19 C18 108.5(5) . .
C20 C19 N3 123.1(5) . .
C20 C19 C18 127.7(5) . .
C40 C41 C42 116.5(5) . .
C49 C41 C40 125.2(5) . .
C49 C41 C42 118.2(5) . .
C19 C18 H18 126.3 . .
C17 C18 C19 107.5(5) . .
C17 C18 H18 126.3 . .
C22 C21 C20 121.3(5) . .
C28 C21 C22 118.1(5) . .
C28 C21 C20 120.5(5) . .
C1 C2 H2 126.5 . .
C3 C2 H2 126.5 . .
C3 C2 C1 106.9(5) . .
N2 C1 C2 110.6(6) . .
N2 C1 H1 124.7 . .
C2 C1 H1 124.7 . .
N8 C60 C59 109.4(5) . .
N8 C60 C61 124.5(5) . .
C59 C60 C61 125.7(5) . .
N6 C49 C41 122.4(5) . .
N6 C49 C50 108.6(5) . .
C41 C49 C50 128.6(5) . .
C48 C42 C41 120.8(5) . .
C43 C42 C41 120.6(5) . .
C43 C42 C48 118.6(6) . .
C22 C23 H23 120.2 . .
C22 C23 C24 119.6(6) . .
C24 C23 H23 120.2 . .
C59 C58 H58 127.1 . .
C59 C58 C57 105.9(6) . .
C57 C58 H58 127.1 . .
C42 C48 H48 119.4 . .
C47 C48 C42 121.1(6) . .
C47 C48 H48 119.4 . .
C49 C50 H50 126.3 . .
C51 C50 C49 107.3(5) . .
C51 C50 H50 126.3 . .
C60 C59 H59 126.4 . .
C58 C59 C60 107.2(5) . .
C58 C59 H59 126.4 . .
C53 C54 H54 127.0 . .
C55 C54 H54 127.0 . .
C55 C54 C53 106.0(5) . .
C63 C67 H67 120.7 . .
C63 C67 C66 118.7(6) . .
C66 C67 H67 120.7 . .
N1 C12 C13 108.5(5) . .
C5 C12 N1 125.3(5) . .
C5 C12 C13 125.4(5) . .
C21 C22 C23 121.1(6) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
N7 C53 C54 113.0(5) . .
N7 C53 H53 123.5 . .
C54 C53 H53 123.5 . .
C62 C64 H64 119.1 . .
C65 C64 H64 119.1 . .
C65 C64 C62 121.8(6) . .
N2 C4 C5 124.0(5) . .
N2 C4 C3 109.0(5) . .
C5 C4 C3 125.9(5) . .
C28 C27 H27 119.8 . .
C28 C27 C24 120.5(6) . .
C24 C27 H27 119.8 . .
O3 C33 H33A 110.8 . .
O3 C33 H33B 110.8 . .
O3 C33 C35 104.8(5) . .
H33A C33 H33B 108.9 . .
C35 C33 H33A 110.8 . .
C35 C33 H33B 110.8 . .
N3 C16 H16 124.3 . .
N3 C16 C17 111.4(6) . .
C17 C16 H16 124.3 . .
C52 C51 H51 126.7 . .
C50 C51 C52 106.5(5) . .
C50 C51 H51 126.7 . .
C64 C62 C61 120.0(5) . .
C63 C62 C64 117.8(5) . .
C63 C62 C61 122.2(5) . .
N5 C37 H37 123.4 . .
N5 C37 C38 113.1(5) . .
C38 C37 H37 123.4 . .
N7 C56 C55 108.4(5) . .
C61 C56 N7 126.6(5) . .
C61 C56 C55 125.0(5) . .
C2 C3 C4 106.8(5) . .
C2 C3 H3 126.6 . .
C4 C3 H3 126.6 . .
C40 C39 H39 126.4 . .
C38 C39 C40 107.2(5) . .
C38 C39 H39 126.4 . .
C37 C38 H38 127.2 . .
C39 C38 C37 105.6(5) . .
C39 C38 H38 127.2 . .
C18 C17 C16 106.3(5) . .
C18 C17 H17 126.8 . .
C16 C17 H17 126.8 . .
C11 C6 C5 122.4(5) . .
C11 C6 C7 118.6(6) . .
C7 C6 C5 118.8(5) . .
C60 C61 C62 116.2(5) . .
C56 C61 C60 126.7(5) . .
C56 C61 C62 117.0(5) . .
N8 C57 C58 112.0(5) . .
N8 C57 H57 124.0 . .
C58 C57 H57 124.0 . .
N4 C32 H32 123.4 . .
N4 C32 C31 113.2(5) . .
C31 C32 H32 123.4 . .
C6 C11 H11 118.6 . .
C6 C11 C10 122.7(6) . .
C10 C11 H11 118.6 . .
C34 C36 H36A 110.3 . .
C34 C36 H36B 110.3 . .
H36A C36 H36B 108.6 . .
C35 C36 C34 106.9(5) . .
C35 C36 H36A 110.3 . .
C35 C36 H36B 110.3 . .
C54 C55 C56 107.7(5) . .
C54 C55 H55 126.2 . .
C56 C55 H55 126.2 . .
C19 C20 C21 117.5(5) . .
C19 C20 C29 126.1(5) . .
C29 C20 C21 116.2(5) . .
C67 C63 H63 118.9 . .
C62 C63 C67 122.2(6) . .
C62 C63 H63 118.9 . .
C42 C43 H43 119.0 . .
C42 C43 C44 121.9(6) . .
C44 C43 H43 119.0 . .
C64 C65 H65 120.2 . .
C64 C65 C66 119.5(6) . .
C66 C65 H65 120.2 . .
C6 C7 H7 119.9 . .
C6 C7 C8 120.1(6) . .
C8 C7 H7 119.9 . .
C21 C28 H28 119.2 . .
C27 C28 C21 121.5(6) . .
C27 C28 H28 119.2 . .
O4 C24 C23 115.4(6) . .
O4 C24 C27 125.4(6) . .
C27 C24 C23 119.2(6) . .
C32 C31 H31 126.8 . .
C30 C31 C32 106.5(6) . .
C30 C31 H31 126.8 . .
O9 C46 H46A 109.5 . .
O9 C46 H46B 109.5 . .
O9 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C31 C30 H30 126.8 . .
C31 C30 C29 106.4(6) . .
C29 C30 H30 126.8 . .
O9 C45 C47 115.5(6) . .
C44 C45 O9 124.8(6) . .
C44 C45 C47 119.7(6) . .
C13 C14 H14 126.7 . .
C13 C14 C15 106.7(5) . .
C15 C14 H14 126.7 . .
C11 C10 H10 120.6 . .
C9 C10 C11 118.7(6) . .
C9 C10 H10 120.6 . .
C12 C13 H13 126.5 . .
C14 C13 C12 107.0(5) . .
C14 C13 H13 126.5 . .
C20 C29 N4 123.3(5) . .
C20 C29 C30 126.1(5) . .
C30 C29 N4 109.7(5) . .
C48 C47 C45 119.6(6) . .
C48 C47 H47 120.2 . .
C45 C47 H47 120.2 . .
C72 C71 C70 103.6(6) . .
C72 C71 H71A 111.0 . .
C72 C71 H71B 111.0 . .
C70 C71 H71A 111.0 . .
C70 C71 H71B 111.0 . .
H71A C71 H71B 109.0 . .
O5 C9 C10 124.7(6) . .
O5 C9 C8 115.8(6) . .
C10 C9 C8 119.5(6) . .
C43 C44 C45 119.0(6) . .
C43 C44 H44 120.5 . .
C45 C44 H44 120.5 . .
N1 C15 C14 112.3(5) . .
N1 C15 H15 123.9 . .
C14 C15 H15 123.9 . .
C7 C8 C9 120.3(6) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
O8 C66 C67 124.5(5) . .
O8 C66 C65 115.4(5) . .
C67 C66 C65 120.0(5) . .
C33 C35 H35A 110.6 . .
C33 C35 H35B 110.6 . .
C36 C35 C33 105.6(5) . .
C36 C35 H35A 110.6 . .
C36 C35 H35B 110.6 . .
H35A C35 H35B 108.8 . .
O8 C68 H68A 109.5 . .
O8 C68 H68B 109.5 . .
O8 C68 H68C 109.5 . .
H68A C68 H68B 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O5 C26 H26A 109.5 . .
O5 C26 H26B 109.5 . .
O5 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O4 C25 H25A 109.5 . .
O4 C25 H25B 109.5 . .
O4 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C76 C77 C78 104.2(16) . .
O11 C78 C77 95.5(13) . .
O11 C75 C76 114(2) . .
C75 C76 C77 96.5(19) . .
C75 O11 C78 114.4(16) . .
C83 C82 C81 52.7(9) . .
C83 C82 C79 88.8(13) . .
C79 C82 C81 86.4(11) . .
C79 C80 C81 93.9(13) . .
C81 C83 C82 74.5(12) . .
C80 C81 C82 81.9(10) . .
C83 C81 C82 52.8(9) . .
C83 C81 C80 98.3(12) . .
C80 C79 C82 92.8(14) . .
C73 C74 C73 57.7(15) 2_677 .
C74 C73 C74 122.3(15) 2_677 .
C74 C73 C73 64.9(15) 2_677 2_677
C73 C73 C74 57.4(13) 2_677 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U2 O10 2.437(3) .
U2 O6 1.762(4) .
U2 O7 1.762(4) .
U2 N7 2.525(4) .
U2 N5 2.543(5) .
U2 N8 2.475(5) .
U2 N6 2.469(4) .
U1 O3 2.463(3) .
U1 O1 1.759(4) .
U1 N2 2.453(5) .
U1 N1 2.546(5) .
U1 N3 2.479(5) .
U1 N4 2.503(5) .
U1 O2 1.764(4) .
O3 C34 1.460(6) .
O3 C33 1.456(6) .
O10 C72 1.479(6) .
O10 C69 1.471(6) .
N2 C1 1.340(7) .
N2 C4 1.379(7) .
N7 C53 1.334(7) .
N7 C56 1.415(6) .
N5 C40 1.406(7) .
N5 C37 1.332(7) .
N1 C12 1.402(7) .
N1 C15 1.339(7) .
N8 C60 1.398(6) .
N8 C57 1.347(7) .
O9 C46 1.417(8) .
O9 C45 1.390(7) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C72 C71 1.484(9) .
N6 C52 1.348(7) .
N6 C49 1.379(7) .
O8 C66 1.383(6) .
O8 C68 1.401(8) .
N3 C19 1.403(7) .
N3 C16 1.343(7) .
O4 C24 1.365(7) .
O4 C25 1.347(9) .
C5 C12 1.396(7) .
C5 C4 1.407(8) .
C5 C6 1.492(8) .
C40 C41 1.403(8) .
C40 C39 1.425(8) .
O5 C9 1.367(7) .
O5 C26 1.463(9) .
N4 C32 1.345(7) .
N4 C29 1.415(7) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C70 C69 1.507(9) .
C70 C71 1.487(9) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C52 H52 0.9500 .
C52 C51 1.408(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C36 1.519(8) .
C19 C18 1.431(7) .
C19 C20 1.380(8) .
C41 C49 1.401(8) .
C41 C42 1.507(8) .
C18 H18 0.9500 .
C18 C17 1.367(9) .
C21 C22 1.383(8) .
C21 C20 1.502(7) .
C21 C28 1.381(8) .
C2 H2 0.9500 .
C2 C1 1.410(8) .
C2 C3 1.359(8) .
C1 H1 0.9500 .
C60 C59 1.412(8) .
C60 C61 1.422(8) .
C49 C50 1.424(8) .
C42 C48 1.394(8) .
C42 C43 1.381(8) .
C23 H23 0.9500 .
C23 C22 1.389(9) .
C23 C24 1.396(9) .
C58 H58 0.9500 .
C58 C59 1.381(8) .
C58 C57 1.409(8) .
C48 H48 0.9500 .
C48 C47 1.366(9) .
C50 H50 0.9500 .
C50 C51 1.363(8) .
C59 H59 0.9500 .
C54 H54 0.9500 .
C54 C53 1.410(7) .
C54 C55 1.356(8) .
C67 H67 0.9500 .
C67 C63 1.387(8) .
C67 C66 1.391(8) .
C12 C13 1.423(8) .
C22 H22 0.9500 .
C53 H53 0.9500 .
C64 H64 0.9500 .
C64 C62 1.384(8) .
C64 C65 1.378(8) .
C4 C3 1.420(8) .
C27 H27 0.9500 .
C27 C28 1.371(8) .
C27 C24 1.375(9) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C35 1.520(8) .
C16 H16 0.9500 .
C16 C17 1.424(8) .
C51 H51 0.9500 .
C62 C61 1.495(7) .
C62 C63 1.382(8) .
C37 H37 0.9500 .
C37 C38 1.410(8) .
C56 C61 1.371(8) .
C56 C55 1.428(7) .
C3 H3 0.9500 .
C39 H39 0.9500 .
C39 C38 1.371(8) .
C38 H38 0.9500 .
C17 H17 0.9500 .
C6 C11 1.369(8) .
C6 C7 1.379(8) .
C57 H57 0.9500 .
C32 H32 0.9500 .
C32 C31 1.389(9) .
C11 H11 0.9500 .
C11 C10 1.384(9) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C35 1.513(9) .
C55 H55 0.9500 .
C20 C29 1.404(7) .
C63 H63 0.9500 .
C43 H43 0.9500 .
C43 C44 1.385(8) .
C65 H65 0.9500 .
C65 C66 1.392(9) .
C7 H7 0.9500 .
C7 C8 1.392(8) .
C28 H28 0.9500 .
C31 H31 0.9500 .
C31 C30 1.383(8) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C30 H30 0.9500 .
C30 C29 1.415(8) .
C45 C47 1.418(9) .
C45 C44 1.387(8) .
C14 H14 0.9500 .
C14 C13 1.364(8) .
C14 C15 1.393(8) .
C10 H10 0.9500 .
C10 C9 1.380(9) .
C13 H13 0.9500 .
C47 H47 0.9500 .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C9 C8 1.395(9) .
C44 H44 0.9500 .
C15 H15 0.9500 .
C8 H8 0.9500 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C77 C78 1.72(2) .
C77 C76 1.60(3) .
C78 O11 1.443(18) .
C75 C76 1.38(3) .
C75 O11 1.38(2) .
C82 C83 1.46(2) .
C82 C81 1.767(19) .
C82 C79 1.57(2) .
C80 C81 1.625(18) .
C80 C79 1.51(2) .
C83 C81 1.46(2) .
C74 C73 1.84(3) 2_677
C74 C73 1.98(3) .
C73 C74 1.84(3) 2_677
C73 C73 1.85(4) 2_677
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
U2 O10 C72 C71 -152.8(4)
U2 O10 C69 C70 174.2(4)
U2 N7 C53 C54 161.7(4)
U2 N7 C56 C61 20.5(8)
U2 N7 C56 C55 -159.4(4)
U2 N5 C40 C41 27.8(7)
U2 N5 C40 C39 -158.6(4)
U2 N5 C37 C38 160.1(4)
U2 N8 C60 C59 -179.0(4)
U2 N8 C60 C61 -5.5(9)
U2 N8 C57 C58 179.7(4)
U2 N6 C52 C51 -155.3(4)
U2 N6 C49 C41 -36.2(7)
U2 N6 C49 C50 150.2(4)
U1 O3 C34 C36 -159.1(4)
U1 O3 C33 C35 153.7(4)
U1 N2 C1 C2 -157.8(4)
U1 N2 C4 C5 -36.3(8)
U1 N2 C4 C3 155.5(4)
U1 N1 C12 C5 35.7(7)
U1 N1 C12 C13 -153.9(4)
U1 N1 C15 C14 153.3(4)
U1 N3 C19 C18 153.3(4)
U1 N3 C19 C20 -35.5(8)
U1 N3 C16 C17 -155.3(4)
U1 N4 C32 C31 154.1(4)
U1 N4 C29 C20 37.4(7)
U1 N4 C29 C30 -153.3(4)
O3 C34 C36 C35 -10.3(7)
O3 C33 C35 C36 22.9(7)
O10 C72 C71 C70 -36.0(7)
N2 C4 C3 C2 2.2(7)
N7 C56 C61 C60 -5.4(9)
N7 C56 C61 C62 174.1(5)
N7 C56 C55 C54 1.8(6)
N5 C40 C41 C49 7.6(9)
N5 C40 C41 C42 -175.7(5)
N5 C40 C39 C38 -0.3(6)
N5 C37 C38 C39 -1.4(7)
N1 C12 C13 C14 -2.4(7)
N8 C60 C59 C58 -0.2(7)
N8 C60 C61 C62 177.9(5)
N8 C60 C61 C56 -2.6(9)
O9 C45 C47 C48 -178.3(6)
O9 C45 C44 C43 177.2(6)
C72 O10 C69 C70 -2.4(6)
N6 C52 C51 C50 -0.2(6)
N6 C49 C50 C51 2.0(6)
N3 C19 C18 C17 2.3(7)
N3 C19 C20 C21 176.9(5)
N3 C19 C20 C29 -8.6(9)
N3 C16 C17 C18 0.7(7)
C5 C12 C13 C14 168.0(6)
C5 C4 C3 C2 -165.8(6)
C5 C6 C11 C10 -175.2(6)
C5 C6 C7 C8 176.2(5)
C40 N5 C37 C38 1.2(6)
C40 C41 C49 N6 -5.1(8)
C40 C41 C49 C50 167.2(5)
C40 C41 C42 C48 -119.5(6)
C40 C41 C42 C43 59.3(7)
C40 C39 C38 C37 1.0(7)
O5 C9 C8 C7 -177.7(6)
N4 C32 C31 C30 -1.8(8)
C69 O10 C72 C71 24.0(6)
C69 C70 C71 C72 35.1(8)
C52 N6 C49 C41 171.6(5)
C52 N6 C49 C50 -2.1(6)
C34 O3 C33 C35 -30.6(6)
C34 C36 C35 C33 -7.7(7)
C19 N3 C16 C17 0.8(7)
C19 C18 C17 C16 -1.8(7)
C19 C20 C29 N4 6.9(9)
C19 C20 C29 C30 -160.6(6)
C41 C40 C39 C38 173.3(5)
C41 C49 C50 C51 -171.1(5)
C41 C42 C48 C47 179.4(5)
C41 C42 C43 C44 179.7(5)
C18 C19 C20 C21 -13.7(9)
C18 C19 C20 C29 160.7(6)
C21 C20 C29 N4 -178.6(5)
C21 C20 C29 C30 13.9(9)
C1 N2 C4 C5 166.5(6)
C1 N2 C4 C3 -1.7(7)
C1 C2 C3 C4 -1.7(7)
C60 N8 C57 C58 0.8(7)
C49 N6 C52 C51 1.4(6)
C49 C41 C42 C48 57.4(7)
C49 C41 C42 C43 -123.8(6)
C49 C50 C51 C52 -1.1(6)
C42 C41 C49 N6 178.3(5)
C42 C41 C49 C50 -9.4(8)
C42 C48 C47 C45 0.2(9)
C42 C43 C44 C45 1.8(9)
C48 C42 C43 C44 -1.6(8)
C59 C60 C61 C62 -9.6(9)
C59 C60 C61 C56 169.8(6)
C59 C58 C57 N8 -1.0(8)
C12 N1 C15 C14 -1.6(7)
C12 C5 C4 N2 -6.8(9)
C12 C5 C4 C3 159.4(6)
C12 C5 C6 C11 -69.3(8)
C12 C5 C6 C7 116.1(6)
C22 C21 C20 C19 73.8(7)
C22 C21 C20 C29 -101.2(7)
C22 C21 C28 C27 0.6(9)
C22 C23 C24 O4 -179.3(6)
C22 C23 C24 C27 1.6(10)
C53 N7 C56 C61 178.5(6)
C53 N7 C56 C55 -1.4(6)
C53 C54 C55 C56 -1.4(7)
C64 C62 C61 C60 113.4(6)
C64 C62 C61 C56 -66.2(8)
C64 C62 C63 C67 1.7(10)
C64 C65 C66 O8 -179.6(6)
C64 C65 C66 C67 -1.3(10)
C4 N2 C1 C2 0.7(7)
C4 C5 C12 N1 5.1(9)
C4 C5 C12 C13 -163.7(6)
C4 C5 C6 C11 106.6(7)
C4 C5 C6 C7 -68.0(7)
C33 O3 C34 C36 25.7(6)
C16 N3 C19 C18 -1.9(7)
C16 N3 C19 C20 169.2(5)
C62 C64 C65 C66 0.5(11)
C37 N5 C40 C41 -174.1(5)
C37 N5 C40 C39 -0.5(6)
C56 N7 C53 C54 0.6(6)
C3 C2 C1 N2 0.7(8)
C39 C40 C41 C49 -165.0(5)
C39 C40 C41 C42 11.7(8)
C6 C5 C12 N1 -179.4(5)
C6 C5 C12 C13 11.8(9)
C6 C5 C4 N2 177.5(5)
C6 C5 C4 C3 -16.2(9)
C6 C11 C10 C9 0.9(11)
C6 C7 C8 C9 -2.5(10)
C61 C60 C59 C58 -173.6(6)
C61 C62 C63 C67 -175.6(6)
C61 C56 C55 C54 -178.1(6)
C57 N8 C60 C59 -0.4(7)
C57 N8 C60 C61 173.1(6)
C57 C58 C59 C60 0.7(7)
C32 N4 C29 C20 -167.4(6)
C32 N4 C29 C30 1.9(7)
C32 C31 C30 C29 2.8(7)
C11 C6 C7 C8 1.4(9)
C11 C10 C9 O5 178.5(6)
C11 C10 C9 C8 -1.9(11)
C55 C54 C53 N7 0.6(7)
C55 C56 C61 C60 174.5(6)
C55 C56 C61 C62 -6.0(8)
C20 C19 C18 C17 -168.3(6)
C20 C21 C22 C23 178.8(6)
C20 C21 C28 C27 -179.9(6)
C63 C67 C66 O8 -179.7(6)
C63 C67 C66 C65 2.3(10)
C63 C62 C61 C60 -69.4(8)
C63 C62 C61 C56 111.1(7)
C43 C42 C48 C47 0.6(9)
C65 C64 C62 C61 176.7(6)
C65 C64 C62 C63 -0.7(10)
C7 C6 C11 C10 -0.6(10)
C28 C21 C22 C23 -1.6(9)
C28 C21 C20 C19 -105.8(6)
C28 C21 C20 C29 79.2(7)
C28 C27 C24 O4 178.3(6)
C28 C27 C24 C23 -2.6(10)
C24 C23 C22 C21 0.5(10)
C24 C27 C28 C21 1.6(10)
C31 C30 C29 N4 -3.0(7)
C31 C30 C29 C20 165.9(6)
C46 O9 C45 C47 178.7(6)
C46 O9 C45 C44 0.4(9)
C10 C9 C8 C7 2.7(10)
C13 C14 C15 N1 0.1(7)
C29 N4 C32 C31 -0.1(7)
C47 C45 C44 C43 -1.0(9)
C71 C70 C69 O10 -20.2(8)
C44 C45 C47 C48 0.0(9)
C15 N1 C12 C5 -168.0(6)
C15 N1 C12 C13 2.4(6)
C15 C14 C13 C12 1.4(7)
C66 C67 C63 C62 -2.5(10)
C68 O8 C66 C67 -7.3(10)
C68 O8 C66 C65 170.8(7)
C26 O5 C9 C10 -5.7(11)
C26 O5 C9 C8 174.7(7)
C25 O4 C24 C23 169.0(7)
C25 O4 C24 C27 -11.9(10)
C77 C78 O11 C75 4.0(19)
C78 C77 C76 C75 -34(2)
C76 C77 C78 O11 18.6(18)
C76 C75 O11 C78 -31(3)
O11 C75 C76 C77 40(3)
C82 C83 C81 C80 -73.2(12)
C83 C82 C81 C80 107.0(13)
C83 C82 C79 C80 -69.6(14)
C81 C82 C79 C80 -16.9(12)
C81 C80 C79 C82 18.4(13)
C79 C82 C83 C81 86.4(12)
C79 C82 C81 C80 15.7(12)
C79 C82 C81 C83 -91.2(14)
C79 C80 C81 C82 -16.5(12)
C79 C80 C81 C83 33.9(15)
