#------------------------------------------------------------------------------
#$Date: 2017-05-18 05:28:16 +0300 (Thu, 18 May 2017) $
#$Revision: 196730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/29/7042983.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_7042983
loop_
_publ_author_name
'Brown, Matthew L.'
'Ovens, Jeffrey S.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Dicyanoaurate-based heterobimetallic uranyl coordination polymers.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c7dt00942a
_journal_year                    2017
_chemical_formula_moiety         'Au2 C4 N6 O12 U2, 2(C16 H36 N)'
_chemical_formula_sum            'C36 H72 Au2 N8 O12 U2'
_chemical_formula_weight         1679.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_audit_creation_date             2016-07-13
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-03-14 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.481(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1927(18)
_cell_length_b                   32.757(6)
_cell_length_c                   14.629(2)
_cell_measurement_reflns_used    9273
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.588
_cell_measurement_theta_min      2.208
_cell_volume                     5347.2(15)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics
'Olex2 (Dolomanov et al., 2009), ShelXle (Hübschle et al., 2011)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution
'XT (of a version older than 2014/4)(Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43489
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.276
_diffrn_reflns_theta_min         1.870
_diffrn_source                   'Sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.565
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0836 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.7161.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_description       needle
_exptl_crystal_F_000             3128
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'The material was recrystallised from methanol by slow evaporation'
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         13816
_refine_ls_number_restraints     562
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0182P)²+13.0457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7441
_reflns_number_total             13816
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00942a2.cif
_cod_data_source_block           PeroxoMeOH
_cod_database_code               7042983
_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,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C36-C37
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C28A) = Uanis(C28B)
Uanis(C29A) = Uanis(C29B)
Uanis(C16A) = Uanis(C16B)
Uanis(C19A) = Uanis(C19B)
Uanis(C21A) = Uanis(C21B)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H18C)=Sof(H18D)=Sof(H20C)=Sof(H20D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=
 Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(H18A)=Sof(H18B)=Sof(H20A)=Sof(H20B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
 Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=1-FVAR(2)
 Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=FVAR(2)
 Sof(H15C)=Sof(H15D)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C16B)=Sof(H16C)=
 Sof(H16D)=1-FVAR(3)
 Sof(H15A)=Sof(H15B)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C16A)=Sof(H16A)=
 Sof(H16B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,
 H15B), C15(H15C,H15D), C18(H18A,H18B), C18(H18C,H18D), C20(H20C,H20D),
 C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B),
  C27(H27A,H27B), C27(H27C,H27D), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,
 H32B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C16A(H16A,H16B), C19A(H19A,H19B), C28A(H28A,
 H28B), C16B(H16C,H16D), C19B(H19C,H19D), C28B(H28C,H28D)
6.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C17(H17D,H17E,H17F)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C33(H33A,H33B,H33C), C37(H37A,H37B,
 H37C), C41(H41A,H41B,H41C), C21A(H21A,H21B,H21C), C29A(H29A,H29B,H29C),
 C21B(H21D,H21E,H21F), C29B(H29D,H29E,H29F)
;
_shelx_shelxl_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
;
The crystal was mounted on a MiTeGen dual-thickness MicroMounts 
    using parabar oil. 
The crystal was not centered well, so size should be considered approximate.'
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.24745(3) 0.33744(2) 0.53807(3) 0.03748(10) Uani 1 1 d . U . . .
Au1 Au 0.74567(3) 0.34485(2) 0.51623(3) 0.05218(13) Uani 1 1 d . U . . .
U2 U 0.22736(3) 0.40501(2) 0.30256(3) 0.04191(11) Uani 1 1 d . U . . .
Au2 Au 0.72898(3) 0.39672(2) 0.32175(3) 0.05570(14) Uani 1 1 d . U . . .
O1 O 0.1644(5) 0.35143(18) 0.3928(4) 0.0409(15) Uani 1 1 d . U . . .
O2 O 0.2953(5) 0.34870(18) 0.3886(4) 0.0398(15) Uani 1 1 d . U . . .
O3 O 0.2559(6) 0.3891(2) 0.5659(5) 0.0524(17) Uani 1 1 d . U . . .
O4 O 0.2409(6) 0.2848(2) 0.5182(5) 0.0549(18) Uani 1 1 d . U . . .
O5 O 0.2487(6) 0.4396(2) 0.3938(5) 0.0539(17) Uani 1 1 d . U . . .
O6 O 0.2055(6) 0.3733(2) 0.2051(5) 0.0556(18) Uani 1 1 d . U . . .
O7 O 0.1756(7) 0.3290(3) 0.6986(5) 0.071(2) Uani 1 1 d . U . . .
O8 O 0.2952(9) 0.3259(4) 0.8215(6) 0.122(4) Uani 1 1 d . U . . .
O9 O 0.3664(6) 0.3238(3) 0.6895(5) 0.069(2) Uani 1 1 d . U . . .
O10 O 0.1284(6) 0.4618(2) 0.2062(5) 0.067(2) Uani 1 1 d . U . . .
O11 O 0.3178(7) 0.4572(2) 0.1977(6) 0.076(2) Uani 1 1 d . U . . .
O12 O 0.2183(8) 0.5028(3) 0.1176(7) 0.100(3) Uani 1 1 d . U . . .
N1 N 0.4707(7) 0.3390(3) 0.5276(6) 0.065(3) Uani 1 1 d . U . . .
N2 N 1.0227(7) 0.3396(3) 0.5363(6) 0.060(3) Uani 1 1 d . U . . .
N3 N 0.4502(7) 0.3970(3) 0.3015(7) 0.064(3) Uani 1 1 d . U . . .
N4 N 1.0040(7) 0.4075(3) 0.3135(6) 0.055(2) Uani 1 1 d . U . . .
N5 N 0.2776(9) 0.3260(3) 0.7402(7) 0.073(3) Uani 1 1 d . U . . .
N6 N 0.2238(9) 0.4753(3) 0.1725(8) 0.069(3) Uani 1 1 d . U . . .
N7 N -0.1943(11) 0.5317(3) 0.2114(8) 0.093(3) Uani 1 1 d . U . . .
N8 N 0.7513(9) 0.2610(3) 0.7539(7) 0.073(2) Uani 1 1 d . U . . .
C1 C 0.5706(8) 0.3428(3) 0.5198(7) 0.055(3) Uani 1 1 d . U . . .
C2 C 0.9221(8) 0.3423(3) 0.5244(7) 0.051(3) Uani 1 1 d . U . . .
C3 C 0.5510(8) 0.3956(3) 0.3109(8) 0.055(3) Uani 1 1 d . U . . .
C4 C 0.9047(8) 0.4030(3) 0.3206(7) 0.054(3) Uani 1 1 d . U . . .
C10 C -0.2157(15) 0.4904(4) 0.1625(10) 0.106(4) Uani 1 1 d . U . . .
H10A H -0.1513 0.4861 0.1208 0.128 Uiso 1 1 calc R U . . .
H10B H -0.2090 0.4685 0.2091 0.128 Uiso 1 1 calc R U . . .
C11 C -0.3323(15) 0.4865(5) 0.1091(11) 0.118(5) Uani 1 1 d . U . . .
H11A H -0.3377 0.5068 0.0588 0.142 Uiso 1 1 calc R U . . .
H11B H -0.3978 0.4921 0.1492 0.142 Uiso 1 1 calc R U . . .
C12 C -0.3463(18) 0.4425(5) 0.0684(11) 0.133(6) Uani 1 1 d . U . . .
H12A H -0.2817 0.4375 0.0272 0.159 Uiso 1 1 calc R U . . .
H12B H -0.3371 0.4224 0.1189 0.159 Uiso 1 1 calc R U . . .
C13 C -0.462(2) 0.4364(7) 0.0171(15) 0.204(10) Uani 1 1 d . U . . .
H13A H -0.4608 0.4485 -0.0440 0.307 Uiso 1 1 calc R U . . .
H13B H -0.5253 0.4494 0.0499 0.307 Uiso 1 1 calc R U . . .
H13C H -0.4789 0.4071 0.0112 0.307 Uiso 1 1 calc R U . . .
C14 C -0.2968(14) 0.5427(5) 0.2688(10) 0.104(4) Uani 1 1 d . U . . .
H14A H -0.2775 0.5692 0.2989 0.125 Uiso 1 1 calc R U . . .
H14B H -0.3693 0.5469 0.2265 0.125 Uiso 1 1 calc R U . . .
C15 C -0.327(2) 0.5141(6) 0.3393(14) 0.161(7) Uani 1 1 d . U . . .
H15A H -0.3367 0.4870 0.3096 0.193 Uiso 0.42(6) 1 calc R U P A 1
H15B H -0.2568 0.5122 0.3842 0.193 Uiso 0.42(6) 1 calc R U P A 1
H15C H -0.2890 0.5222 0.3998 0.193 Uiso 0.58(6) 1 calc R U P A 2
H15D H -0.3005 0.4862 0.3248 0.193 Uiso 0.58(6) 1 calc R U P A 2
C17 C -0.499(3) 0.5446(8) 0.389(2) 0.246(13) Uani 1 1 d . U . . .
H17A H -0.5556 0.5379 0.4349 0.369 Uiso 0.42(6) 1 calc R U P A 1
H17B H -0.4618 0.5711 0.4043 0.369 Uiso 0.42(6) 1 calc R U P A 1
H17C H -0.5427 0.5462 0.3284 0.369 Uiso 0.42(6) 1 calc R U P A 1
H17D H -0.5823 0.5516 0.4000 0.369 Uiso 0.58(6) 1 calc R U P A 2
H17E H -0.4546 0.5384 0.4477 0.369 Uiso 0.58(6) 1 calc R U P A 2
H17F H -0.4619 0.5678 0.3602 0.369 Uiso 0.58(6) 1 calc R U P A 2
C18 C -0.0798(14) 0.5259(4) 0.2699(11) 0.109(4) Uani 1 1 d . U . . .
H18A H -0.0788 0.4972 0.2915 0.131 Uiso 0.26(6) 1 calc R U P B 1
H18B H -0.0137 0.5286 0.2291 0.131 Uiso 0.26(6) 1 calc R U P B 1
H18C H -0.0209 0.5122 0.2331 0.131 Uiso 0.74(6) 1 calc R U P B 2
H18D H -0.0950 0.5076 0.3216 0.131 Uiso 0.74(6) 1 calc R U P B 2
C20 C 0.105(2) 0.5557(7) 0.3641(15) 0.166(8) Uani 1 1 d . U . . .
H20C H 0.1496 0.5371 0.3257 0.199 Uiso 0.74(6) 1 calc R U P B 2
H20D H 0.1535 0.5805 0.3766 0.199 Uiso 0.74(6) 1 calc R U P B 2
H20A H 0.1421 0.5436 0.3112 0.199 Uiso 0.26(6) 1 calc R U P B 1
H20B H 0.1242 0.5851 0.3655 0.199 Uiso 0.26(6) 1 calc R U P B 1
C22 C -0.1814(14) 0.5658(4) 0.1444(10) 0.101(4) Uani 1 1 d . U . . .
H22A H -0.1685 0.5913 0.1801 0.121 Uiso 1 1 calc R U . . .
H22B H -0.2591 0.5687 0.1077 0.121 Uiso 1 1 calc R U . . .
C23 C -0.0847(16) 0.5634(6) 0.0783(11) 0.128(5) Uani 1 1 d . U . . .
H23A H -0.0052 0.5606 0.1124 0.153 Uiso 1 1 calc R U . . .
H23B H -0.0981 0.5393 0.0378 0.153 Uiso 1 1 calc R U . . .
C24 C -0.089(2) 0.6020(7) 0.0218(16) 0.183(9) Uani 1 1 d . U . . .
H24A H -0.1631 0.6026 -0.0199 0.220 Uiso 1 1 calc R U . . .
H24B H -0.0892 0.6262 0.0625 0.220 Uiso 1 1 calc R U . . .
C25 C 0.015(2) 0.6028(8) -0.0305(15) 0.203(10) Uani 1 1 d . U . . .
H25A H 0.0180 0.6289 -0.0629 0.305 Uiso 1 1 calc R U . . .
H25B H 0.0099 0.5804 -0.0751 0.305 Uiso 1 1 calc R U . . .
H25C H 0.0874 0.5996 0.0110 0.305 Uiso 1 1 calc R U . . .
C26 C 0.8012(13) 0.2513(4) 0.6630(8) 0.086(4) Uani 1 1 d . U . . .
H26A H 0.7361 0.2553 0.6140 0.103 Uiso 1 1 calc R U . . .
H26B H 0.8643 0.2716 0.6528 0.103 Uiso 1 1 calc R U . . .
C27 C 0.8530(15) 0.2096(4) 0.6512(11) 0.116(5) Uani 1 1 d . U . . .
H27A H 0.9282 0.2081 0.6915 0.139 Uiso 0.37(2) 1 calc R U P C 1
H27B H 0.7967 0.1897 0.6751 0.139 Uiso 0.37(2) 1 calc R U P C 1
H27C H 0.7915 0.1884 0.6580 0.139 Uiso 0.63(2) 1 calc R U P C 2
H27D H 0.9208 0.2048 0.6975 0.139 Uiso 0.63(2) 1 calc R U P C 2
C30 C 0.6509(11) 0.2316(4) 0.7715(8) 0.072(3) Uani 1 1 d . U . . .
H30A H 0.6850 0.2037 0.7767 0.086 Uiso 1 1 calc R U . . .
H30B H 0.6207 0.2385 0.8314 0.086 Uiso 1 1 calc R U . . .
C31 C 0.5467(12) 0.2308(4) 0.7009(10) 0.097(4) Uani 1 1 d . U . . .
H31A H 0.5722 0.2194 0.6429 0.117 Uiso 1 1 calc R U . . .
H31B H 0.5173 0.2590 0.6889 0.117 Uiso 1 1 calc R U . . .
C32 C 0.4465(14) 0.2047(5) 0.7350(12) 0.124(6) Uani 1 1 d . U . . .
H32A H 0.4796 0.1775 0.7518 0.149 Uiso 1 1 calc R U . . .
H32B H 0.4198 0.2173 0.7914 0.149 Uiso 1 1 calc R U . . .
C33 C 0.3388(15) 0.1990(5) 0.6681(13) 0.150(7) Uani 1 1 d . U . . .
H33A H 0.3651 0.1920 0.6078 0.225 Uiso 1 1 calc R U . . .
H33B H 0.2923 0.2244 0.6635 0.225 Uiso 1 1 calc R U . . .
H33C H 0.2887 0.1770 0.6895 0.225 Uiso 1 1 calc R U . . .
C34 C 0.7076(12) 0.3043(4) 0.7482(8) 0.074(3) Uani 1 1 d . U . . .
H34A H 0.6472 0.3066 0.6953 0.089 Uiso 1 1 calc R U . . .
H34B H 0.7759 0.3221 0.7356 0.089 Uiso 1 1 calc R U . . .
C35 C 0.6525(14) 0.3204(4) 0.8332(10) 0.106(5) Uani 1 1 d . U . . .
H35A H 0.7126 0.3198 0.8865 0.127 Uiso 1 1 calc R U . . .
H35B H 0.5838 0.3031 0.8472 0.127 Uiso 1 1 calc R U . . .
C36 C 0.6088(15) 0.3658(5) 0.8142(12) 0.130(6) Uani 1 1 d D U . . .
H36A H 0.5713 0.3685 0.7509 0.156 Uiso 1 1 calc R U . . .
H36B H 0.5495 0.3739 0.8576 0.156 Uiso 1 1 calc R U . . .
C37 C 0.7137(17) 0.3909(6) 0.8266(16) 0.188(10) Uani 1 1 d D U . . .
H37A H 0.7596 0.3888 0.7724 0.282 Uiso 1 1 calc R U . . .
H37B H 0.7634 0.3816 0.8808 0.282 Uiso 1 1 calc R U . . .
H37C H 0.6900 0.4193 0.8351 0.282 Uiso 1 1 calc R U . . .
C38 C 0.8464(11) 0.2550(4) 0.8320(9) 0.084(4) Uani 1 1 d . U . . .
H38A H 0.8779 0.2268 0.8288 0.101 Uiso 1 1 calc R U . . .
H38B H 0.8084 0.2576 0.8906 0.101 Uiso 1 1 calc R U . . .
C39 C 0.9524(13) 0.2851(4) 0.8330(10) 0.103(4) Uani 1 1 d . U . . .
H39A H 0.9269 0.3123 0.8534 0.124 Uiso 1 1 calc R U . . .
H39B H 0.9792 0.2878 0.7704 0.124 Uiso 1 1 calc R U . . .
C40 C 1.0572(14) 0.2691(5) 0.8991(12) 0.124(6) Uani 1 1 d . U . . .
H40A H 1.1126 0.2919 0.9157 0.149 Uiso 1 1 calc R U . . .
H40B H 1.0248 0.2591 0.9560 0.149 Uiso 1 1 calc R U . . .
C41 C 1.1245(16) 0.2359(6) 0.8586(13) 0.153(7) Uani 1 1 d . U . . .
H41A H 1.1546 0.2453 0.8011 0.229 Uiso 1 1 calc R U . . .
H41B H 1.0716 0.2123 0.8464 0.229 Uiso 1 1 calc R U . . .
H41C H 1.1922 0.2279 0.9015 0.229 Uiso 1 1 calc R U . . .
C16A C -0.426(8) 0.520(2) 0.389(6) 0.182(9) Uani 0.42(6) 1 d . U P A 1
H16A H -0.4726 0.4941 0.3789 0.219 Uiso 0.42(6) 1 calc R U P A 1
H16B H -0.3929 0.5186 0.4536 0.219 Uiso 0.42(6) 1 calc R U P A 1
C19A C -0.050(8) 0.550(3) 0.346(8) 0.123(7) Uani 0.26(6) 1 d . U P B 1
H19A H -0.0819 0.5376 0.4009 0.148 Uiso 0.26(6) 1 calc R U P B 1
H19B H -0.0879 0.5774 0.3369 0.148 Uiso 0.26(6) 1 calc R U P B 1
C21A C 0.154(12) 0.538(4) 0.441(7) 0.176(11) Uani 0.26(6) 1 d . U P B 1
H21A H 0.2413 0.5382 0.4401 0.263 Uiso 0.26(6) 1 calc R U P B 1
H21B H 0.1246 0.5103 0.4456 0.263 Uiso 0.26(6) 1 calc R U P B 1
H21C H 0.1316 0.5541 0.4943 0.263 Uiso 0.26(6) 1 calc R U P B 1
C28A C 0.878(8) 0.197(2) 0.567(5) 0.140(8) Uani 0.37(2) 1 d . U P C 1
H28A H 0.8117 0.2033 0.5210 0.168 Uiso 0.37(2) 1 calc R U P C 1
H28B H 0.8904 0.1666 0.5674 0.168 Uiso 0.37(2) 1 calc R U P C 1
C29A C 0.985(5) 0.2170(16) 0.546(4) 0.154(9) Uani 0.37(2) 1 d . U P C 1
H29A H 0.9740 0.2286 0.4840 0.232 Uiso 0.37(2) 1 calc R U P C 1
H29B H 1.0518 0.1974 0.5485 0.232 Uiso 0.37(2) 1 calc R U P C 1
H29C H 1.0036 0.2389 0.5903 0.232 Uiso 0.37(2) 1 calc R U P C 1
C16B C -0.499(5) 0.5158(14) 0.340(4) 0.182(9) Uani 0.58(6) 1 d . U P A 2
H16C H -0.5394 0.5210 0.2788 0.219 Uiso 0.58(6) 1 calc R U P A 2
H16D H -0.5320 0.4911 0.3677 0.219 Uiso 0.58(6) 1 calc R U P A 2
C19B C -0.023(3) 0.5677(12) 0.310(3) 0.123(7) Uani 0.74(6) 1 d . U P B 2
H19C H -0.0764 0.5805 0.3527 0.148 Uiso 0.74(6) 1 calc R U P B 2
H19D H -0.0107 0.5872 0.2598 0.148 Uiso 0.74(6) 1 calc R U P B 2
C21B C 0.085(5) 0.5375(13) 0.442(2) 0.176(11) Uani 0.74(6) 1 d . U P B 2
H21D H 0.1539 0.5414 0.4862 0.263 Uiso 0.74(6) 1 calc R U P B 2
H21E H 0.0719 0.5082 0.4309 0.263 Uiso 0.74(6) 1 calc R U P B 2
H21F H 0.0132 0.5493 0.4661 0.263 Uiso 0.74(6) 1 calc R U P B 2
C28B C 0.897(5) 0.2086(12) 0.551(3) 0.140(8) Uani 0.63(2) 1 d . U P C 2
H28C H 0.8289 0.2096 0.5043 0.168 Uiso 0.63(2) 1 calc R U P C 2
H28D H 0.9517 0.2318 0.5415 0.168 Uiso 0.63(2) 1 calc R U P C 2
C29B C 0.963(3) 0.1688(8) 0.548(2) 0.154(9) Uani 0.63(2) 1 d . U P C 2
H29D H 0.9678 0.1607 0.4839 0.232 Uiso 0.63(2) 1 calc R U P C 2
H29E H 0.9194 0.1479 0.5799 0.232 Uiso 0.63(2) 1 calc R U P C 2
H29F H 1.0437 0.1719 0.5778 0.232 Uiso 0.63(2) 1 calc R U P C 2
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'
Au Au -2.0133 8.8022 '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
O3 U1 O4 176.0(3) . .
O3 U1 O1 91.9(3) . .
O4 U1 O1 92.0(3) . .
O3 U1 O2 93.1(3) . .
O4 U1 O2 90.6(3) . .
O1 U1 O2 37.21(18) . .
O3 U1 N2 90.7(3) . 1_455
O4 U1 N2 89.8(3) . 1_455
O1 U1 N2 69.7(2) . 1_455
O2 U1 N2 106.9(2) . 1_455
O3 U1 N1 87.6(3) . .
O4 U1 N1 92.2(3) . .
O1 U1 N1 105.7(2) . .
O2 U1 N1 68.7(2) . .
N2 U1 N1 175.1(3) 1_455 .
O3 U1 O9 87.2(3) . .
O4 U1 O9 89.1(3) . .
O1 U1 O9 172.2(2) . .
O2 U1 O9 135.1(2) . .
N2 U1 O9 118.1(3) 1_455 .
N1 U1 O9 66.5(3) . .
O3 U1 O7 84.6(3) . .
O4 U1 O7 91.9(3) . .
O1 U1 O7 137.5(2) . .
O2 U1 O7 174.3(2) . .
N2 U1 O7 68.1(3) 1_455 .
N1 U1 O7 116.3(3) . .
O9 U1 O7 50.1(2) . .
O3 U1 U2 70.7(2) . .
O4 U1 U2 113.3(2) . .
O1 U1 U2 28.44(14) . .
O2 U1 U2 28.50(14) . .
N2 U1 U2 89.2(2) 1_455 .
N1 U1 U2 85.8(2) . .
O9 U1 U2 145.41(18) . .
O7 U1 U2 146.38(18) . .
C1 Au1 C2 173.4(4) . .
C1 Au1 Au2 92.9(3) . .
C2 Au1 Au2 93.6(3) . .
O5 U2 O6 175.7(3) . .
O5 U2 O2 94.7(3) . .
O6 U2 O2 89.4(3) . .
O5 U2 O1 94.9(3) . .
O6 U2 O1 89.2(3) . .
O2 U2 O1 36.84(18) . .
O5 U2 N3 89.8(3) . .
O6 U2 N3 90.5(3) . .
O2 U2 N3 68.8(2) . .
O1 U2 N3 105.6(2) . .
O5 U2 N4 90.5(3) . 1_455
O6 U2 N4 89.7(3) . 1_455
O2 U2 N4 106.0(2) . 1_455
O1 U2 N4 69.1(2) . 1_455
N3 U2 N4 174.7(3) . 1_455
O5 U2 O10 88.6(3) . .
O6 U2 O10 87.4(3) . .
O2 U2 O10 172.9(2) . .
O1 U2 O10 136.6(2) . .
N3 U2 O10 117.6(3) . .
N4 U2 O10 67.6(3) 1_455 .
O5 U2 O11 89.2(3) . .
O6 U2 O11 86.9(3) . .
O2 U2 O11 136.6(2) . .
O1 U2 O11 172.5(2) . .
N3 U2 O11 68.0(3) . .
N4 U2 O11 117.2(3) 1_455 .
O10 U2 O11 49.6(2) . .
O5 U2 U1 73.4(2) . .
O6 U2 U1 111.0(2) . .
O2 U2 U1 28.43(14) . .
O1 U2 U1 27.93(14) . .
N3 U2 U1 87.7(2) . .
N4 U2 U1 87.31(19) 1_455 .
O10 U2 U1 149.18(17) . .
O11 U2 U1 150.38(19) . .
C4 Au2 C3 172.9(4) . .
C4 Au2 Au1 94.1(3) . .
C3 Au2 Au1 92.8(3) . .
O2 O1 U1 72.2(3) . .
O2 O1 U2 71.2(3) . .
U1 O1 U2 123.6(2) . .
O1 O2 U1 70.6(3) . .
O1 O2 U2 72.0(3) . .
U1 O2 U2 123.1(2) . .
N5 O7 U1 96.6(6) . .
N5 O9 U1 96.7(6) . .
N6 O10 U2 97.2(6) . .
N6 O11 U2 97.5(6) . .
C1 N1 U1 174.4(9) . .
C1 N1 N3 81.5(7) . .
U1 N1 N3 94.0(3) . .
C2 N2 U1 171.2(9) . 1_655
C2 N2 N4 80.8(7) . .
U1 N2 N4 90.7(2) 1_655 .
C3 N3 U2 171.8(10) . .
C3 N3 N1 83.2(7) . .
U2 N3 N1 92.2(3) . .
C4 N4 U2 170.7(8) . 1_655
C4 N4 N2 80.8(7) . .
U2 N4 N2 92.6(2) 1_655 .
O8 N5 O7 124.0(11) . .
O8 N5 O9 120.0(11) . .
O7 N5 O9 116.1(9) . .
O12 N6 O11 123.5(11) . .
O12 N6 O10 120.7(11) . .
O11 N6 O10 115.7(10) . .
C18 N7 C22 110.3(12) . .
C18 N7 C14 111.4(12) . .
C22 N7 C14 107.5(11) . .
C18 N7 C10 104.4(10) . .
C22 N7 C10 111.7(11) . .
C14 N7 C10 111.6(12) . .
C34 N8 C38 111.9(10) . .
C34 N8 C26 106.8(9) . .
C38 N8 C26 110.5(10) . .
C34 N8 C30 111.6(9) . .
C38 N8 C30 106.0(9) . .
C26 N8 C30 110.1(10) . .
N1 C1 Au1 174.0(10) . .
N1 C1 C3 98.4(8) . .
Au1 C1 C3 87.4(4) . .
N2 C2 Au1 174.2(10) . .
N2 C2 C4 99.3(7) . .
Au1 C2 C4 86.4(3) . .
N3 C3 Au2 175.8(9) . .
N3 C3 C1 96.9(8) . .
Au2 C3 C1 86.8(4) . .
N4 C4 Au2 175.0(10) . .
N4 C4 C2 99.1(7) . .
Au2 C4 C2 85.7(3) . .
C11 C10 N7 114.9(12) . .
C11 C10 H10A 108.5 . .
N7 C10 H10A 108.5 . .
C11 C10 H10B 108.5 . .
N7 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
C10 C11 C12 109.9(14) . .
C10 C11 H11A 109.7 . .
C12 C11 H11A 109.7 . .
C10 C11 H11B 109.7 . .
C12 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
C13 C12 C11 112.3(17) . .
C13 C12 H12A 109.1 . .
C11 C12 H12A 109.1 . .
C13 C12 H12B 109.1 . .
C11 C12 H12B 109.1 . .
H12A C12 H12B 107.9 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 N7 118.1(14) . .
C15 C14 H14A 107.8 . .
N7 C14 H14A 107.8 . .
C15 C14 H14B 107.8 . .
N7 C14 H14B 107.8 . .
H14A C14 H14B 107.1 . .
C16A C15 C14 122(4) . .
C14 C15 C16B 106(2) . .
C16A C15 H15A 106.8 . .
C14 C15 H15A 106.8 . .
C16A C15 H15B 106.8 . .
C14 C15 H15B 106.8 . .
H15A C15 H15B 106.7 . .
C14 C15 H15C 110.5 . .
C16B C15 H15C 110.5 . .
C14 C15 H15D 110.5 . .
C16B C15 H15D 110.5 . .
H15C C15 H15D 108.7 . .
C16A C17 H17A 109.5 . .
C16A C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16A C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16B C17 H17D 109.5 . .
C16B C17 H17E 109.5 . .
H17D C17 H17E 109.5 . .
C16B C17 H17F 109.5 . .
H17D C17 H17F 109.5 . .
H17E C17 H17F 109.5 . .
C19A C18 N7 122(3) . .
N7 C18 C19B 113.5(14) . .
C19A C18 H18A 106.9 . .
N7 C18 H18A 106.9 . .
C19A C18 H18B 106.9 . .
N7 C18 H18B 106.9 . .
H18A C18 H18B 106.7 . .
N7 C18 H18C 108.9 . .
C19B C18 H18C 108.9 . .
N7 C18 H18D 108.9 . .
C19B C18 H18D 108.9 . .
H18C C18 H18D 107.7 . .
C21B C20 C19B 109(2) . .
C21A C20 C19A 115(5) . .
C21B C20 H20C 109.9 . .
C19B C20 H20C 109.9 . .
C21B C20 H20D 109.9 . .
C19B C20 H20D 109.9 . .
H20C C20 H20D 108.3 . .
C21A C20 H20A 108.5 . .
C19A C20 H20A 108.5 . .
C21A C20 H20B 108.5 . .
C19A C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
N7 C22 C23 119.3(13) . .
N7 C22 H22A 107.5 . .
C23 C22 H22A 107.5 . .
N7 C22 H22B 107.5 . .
C23 C22 H22B 107.5 . .
H22A C22 H22B 107.0 . .
C24 C23 C22 108.1(17) . .
C24 C23 H23A 110.1 . .
C22 C23 H23A 110.1 . .
C24 C23 H23B 110.1 . .
C22 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
C25 C24 C23 108(2) . .
C25 C24 H24A 110.1 . .
C23 C24 H24A 110.1 . .
C25 C24 H24B 110.1 . .
C23 C24 H24B 110.1 . .
H24A C24 H24B 108.4 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 N8 117.7(11) . .
C27 C26 H26A 107.9 . .
N8 C26 H26A 107.9 . .
C27 C26 H26B 107.9 . .
N8 C26 H26B 107.9 . .
H26A C26 H26B 107.2 . .
C28A C27 C26 120(3) . .
C26 C27 C28B 106.2(18) . .
C28A C27 H27A 107.3 . .
C26 C27 H27A 107.3 . .
C28A C27 H27B 107.3 . .
C26 C27 H27B 107.3 . .
H27A C27 H27B 106.9 . .
C26 C27 H27C 110.5 . .
C28B C27 H27C 110.5 . .
C26 C27 H27D 110.5 . .
C28B C27 H27D 110.5 . .
H27C C27 H27D 108.7 . .
C31 C30 N8 116.2(10) . .
C31 C30 H30A 108.2 . .
N8 C30 H30A 108.2 . .
C31 C30 H30B 108.2 . .
N8 C30 H30B 108.2 . .
H30A C30 H30B 107.4 . .
C30 C31 C32 109.7(12) . .
C30 C31 H31A 109.7 . .
C32 C31 H31A 109.7 . .
C30 C31 H31B 109.7 . .
C32 C31 H31B 109.7 . .
H31A C31 H31B 108.2 . .
C33 C32 C31 115.5(14) . .
C33 C32 H32A 108.4 . .
C31 C32 H32A 108.4 . .
C33 C32 H32B 108.4 . .
C31 C32 H32B 108.4 . .
H32A C32 H32B 107.5 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N8 C34 C35 115.6(10) . .
N8 C34 H34A 108.4 . .
C35 C34 H34A 108.4 . .
N8 C34 H34B 108.4 . .
C35 C34 H34B 108.4 . .
H34A C34 H34B 107.4 . .
C34 C35 C36 108.7(12) . .
C34 C35 H35A 109.9 . .
C36 C35 H35A 109.9 . .
C34 C35 H35B 109.9 . .
C36 C35 H35B 109.9 . .
H35A C35 H35B 108.3 . .
C37 C36 C35 106.1(16) . .
C37 C36 H36A 110.5 . .
C35 C36 H36A 110.5 . .
C37 C36 H36B 110.5 . .
C35 C36 H36B 110.5 . .
H36A C36 H36B 108.7 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N8 C38 C39 114.8(10) . .
N8 C38 H38A 108.6 . .
C39 C38 H38A 108.6 . .
N8 C38 H38B 108.6 . .
C39 C38 H38B 108.6 . .
H38A C38 H38B 107.5 . .
C38 C39 C40 109.5(12) . .
C38 C39 H39A 109.8 . .
C40 C39 H39A 109.8 . .
C38 C39 H39B 109.8 . .
C40 C39 H39B 109.8 . .
H39A C39 H39B 108.2 . .
C41 C40 C39 112.6(16) . .
C41 C40 H40A 109.1 . .
C39 C40 H40A 109.1 . .
C41 C40 H40B 109.1 . .
C39 C40 H40B 109.1 . .
H40A C40 H40B 107.8 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C17 C16A C15 134(7) . .
C17 C16A H16A 103.8 . .
C15 C16A H16A 103.8 . .
C17 C16A H16B 103.8 . .
C15 C16A H16B 103.8 . .
H16A C16A H16B 105.4 . .
C18 C19A C20 111(6) . .
C18 C19A H19A 109.5 . .
C20 C19A H19A 109.5 . .
C18 C19A H19B 109.5 . .
C20 C19A H19B 109.5 . .
H19A C19A H19B 108.1 . .
C20 C21A H21A 109.5 . .
C20 C21A H21B 109.5 . .
H21A C21A H21B 109.5 . .
C20 C21A H21C 109.5 . .
H21A C21A H21C 109.5 . .
H21B C21A H21C 109.5 . .
C27 C28A C29A 107(6) . .
C27 C28A H28A 110.4 . .
C29A C28A H28A 110.4 . .
C27 C28A H28B 110.4 . .
C29A C28A H28B 110.4 . .
H28A C28A H28B 108.6 . .
C28A C29A H29A 109.5 . .
C28A C29A H29B 109.5 . .
H29A C29A H29B 109.5 . .
C28A C29A H29C 109.5 . .
H29A C29A H29C 109.5 . .
H29B C29A H29C 109.5 . .
C17 C16B C15 95(4) . .
C17 C16B H16C 112.8 . .
C15 C16B H16C 112.8 . .
C17 C16B H16D 112.8 . .
C15 C16B H16D 112.8 . .
H16C C16B H16D 110.2 . .
C18 C19B C20 106(2) . .
C18 C19B H19C 110.5 . .
C20 C19B H19C 110.5 . .
C18 C19B H19D 110.5 . .
C20 C19B H19D 110.5 . .
H19C C19B H19D 108.7 . .
C20 C21B H21D 109.5 . .
C20 C21B H21E 109.5 . .
H21D C21B H21E 109.5 . .
C20 C21B H21F 109.5 . .
H21D C21B H21F 109.5 . .
H21E C21B H21F 109.5 . .
C29B C28B C27 104(3) . .
C29B C28B H28C 111.0 . .
C27 C28B H28C 111.0 . .
C29B C28B H28D 111.0 . .
C27 C28B H28D 111.0 . .
H28C C28B H28D 109.0 . .
C28B C29B H29D 109.5 . .
C28B C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
C28B C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O3 1.742(6) .
U1 O4 1.749(7) .
U1 O1 2.299(6) .
U1 O2 2.322(6) .
U1 N2 2.514(8) 1_455
U1 N1 2.516(8) .
U1 O9 2.534(7) .
U1 O7 2.556(7) .
U1 U2 4.0865(7) .
Au1 C1 1.965(9) .
Au1 C2 1.971(9) .
Au1 Au2 3.3067(7) .
U2 O5 1.753(7) .
U2 O6 1.765(7) .
U2 O2 2.327(6) .
U2 O1 2.338(6) .
U2 N3 2.509(8) .
U2 N4 2.519(7) 1_455
U2 O10 2.537(7) .
U2 O11 2.559(7) .
Au2 C4 1.979(9) .
Au2 C3 1.987(9) .
O1 O2 1.474(7) .
O7 N5 1.254(11) .
O8 N5 1.190(11) .
O9 N5 1.287(11) .
O10 N6 1.287(11) .
O11 N6 1.237(11) .
O12 N6 1.205(11) .
N1 C1 1.139(11) .
N1 N3 3.807(12) .
N2 C2 1.130(11) .
N2 U1 2.514(8) 1_655
N2 N4 3.937(12) .
N3 C3 1.127(11) .
N4 C4 1.133(11) .
N4 U2 2.519(7) 1_655
N7 C18 1.497(16) .
N7 C22 1.500(17) .
N7 C14 1.517(17) .
N7 C10 1.540(16) .
N8 C34 1.501(14) .
N8 C38 1.512(15) .
N8 C26 1.516(14) .
N8 C30 1.517(14) .
C1 C3 3.505(14) .
C2 C4 3.575(14) .
C10 C11 1.473(19) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.565(19) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.46(2) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.45(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16A 1.38(6) .
C15 C16B 1.92(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 H15C 0.9900 .
C15 H15D 0.9900 .
C17 C16A 1.16(7) .
C17 C16B 1.19(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C17 H17D 0.9800 .
C17 H17E 0.9800 .
C17 H17F 0.9800 .
C18 C19A 1.39(7) .
C18 C19B 1.60(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 H18C 0.9900 .
C18 H18D 0.9900 .
C20 C21B 1.32(4) .
C20 C21A 1.34(9) .
C20 C19B 1.63(3) .
C20 C19A 1.74(9) .
C20 H20C 0.9900 .
C20 H20D 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C22 C23 1.51(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.51(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.44(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.499(17) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28A 1.35(7) .
C27 C28B 1.58(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 H27C 0.9900 .
C27 H27D 0.9900 .
C30 C31 1.496(16) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.525(19) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.503(19) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.524(16) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.583(19) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.433(15) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.541(17) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.552(19) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.47(2) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C16A H16A 0.9900 .
C16A H16B 0.9900 .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C21A H21A 0.9800 .
C21A H21B 0.9800 .
C21A H21C 0.9800 .
C28A C29A 1.43(9) .
C28A H28A 0.9900 .
C28A H28B 0.9900 .
C29A H29A 0.9800 .
C29A H29B 0.9800 .
C29A H29C 0.9800 .
C16B H16C 0.9900 .
C16B H16D 0.9900 .
C19B H19C 0.9900 .
C19B H19D 0.9900 .
C21B H21D 0.9800 .
C21B H21E 0.9800 .
C21B H21F 0.9800 .
C28B C29B 1.50(5) .
C28B H28C 0.9900 .
C28B H28D 0.9900 .
C29B H29D 0.9800 .
C29B H29E 0.9800 .
C29B H29F 0.9800 .
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 O1 O2 U1 136.3(2)
U1 O1 O2 U2 -136.3(2)
U1 O7 N5 O8 171.4(12)
U1 O7 N5 O9 -7.2(11)
U1 O9 N5 O8 -171.4(11)
U1 O9 N5 O7 7.3(11)
U2 O11 N6 O12 -177.3(11)
U2 O11 N6 O10 0.3(11)
U2 O10 N6 O12 177.4(10)
U2 O10 N6 O11 -0.3(11)
N3 N1 C1 C3 -0.4(3)
N4 N2 C2 C4 0.6(3)
N1 N3 C3 C1 -0.4(3)
N2 N4 C4 C2 0.6(3)
C18 N7 C10 C11 172.5(14)
C22 N7 C10 C11 -68.3(18)
C14 N7 C10 C11 52.1(17)
N7 C10 C11 C12 -176.3(13)
C10 C11 C12 C13 178.0(17)
C18 N7 C14 C15 -59.2(19)
C22 N7 C14 C15 179.8(15)
C10 N7 C14 C15 57.0(19)
N7 C14 C15 C16A -174(5)
N7 C14 C15 C16B -143(2)
C22 N7 C18 C19A 82(8)
C14 N7 C18 C19A -37(8)
C10 N7 C18 C19A -158(8)
C22 N7 C18 C19B 47(3)
C14 N7 C18 C19B -73(3)
C10 N7 C18 C19B 167(2)
C18 N7 C22 C23 57.8(17)
C14 N7 C22 C23 179.5(14)
C10 N7 C22 C23 -57.8(18)
N7 C22 C23 C24 -177.9(15)
C22 C23 C24 C25 170.7(18)
C34 N8 C26 C27 179.0(13)
C38 N8 C26 C27 57.1(17)
C30 N8 C26 C27 -59.6(16)
N8 C26 C27 C28A 168(5)
N8 C26 C27 C28B -180(3)
C34 N8 C30 C31 59.9(14)
C38 N8 C30 C31 -178.0(11)
C26 N8 C30 C31 -58.5(14)
N8 C30 C31 C32 -171.7(12)
C30 C31 C32 C33 -176.2(14)
C38 N8 C34 C35 -59.4(15)
C26 N8 C34 C35 179.6(12)
C30 N8 C34 C35 59.2(15)
N8 C34 C35 C36 -178.6(12)
C34 C35 C36 C37 -79.4(18)
C34 N8 C38 C39 -52.5(15)
C26 N8 C38 C39 66.4(15)
C30 N8 C38 C39 -174.4(11)
N8 C38 C39 C40 -165.3(12)
C38 C39 C40 C41 77.6(18)
C14 C15 C16A C17 -1(15)
N7 C18 C19A C20 -149(4)
C21A C20 C19A C18 -114(9)
C26 C27 C28A C29A 75(7)
N7 C18 C19B C20 -175(2)
C21B C20 C19B C18 -74(4)
C26 C27 C28B C29B 173(3)
