# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_PeroxoEtOH
_database_code_depnum_ccdc_archive 'CCDC 1538017'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'
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'
Au Au -2.0133 8.8022 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.231(2)
_cell_length_b                   15.587(3)
_cell_length_c                   29.978(6)
_cell_angle_alpha                88.081(5)
_cell_angle_beta                 86.958(5)
_cell_angle_gamma                89.110(5)
_cell_volume                     5236.9(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_max      27.561
_cell_measurement_theta_min      2.252
_shelx_estimated_absorpt_T_min   0.249
_shelx_estimated_absorpt_T_max   0.765
_exptl_absorpt_correction_T_max  0.745708
_exptl_absorpt_correction_T_min  0.512661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
TWINABS-2012/1 (Bruker) was used for absorption correction.
wR2(int) was 0.0784 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.7161. 
Additional spherical absorption correction applied with mu*r =  0.2000
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_description       prism
_exptl_crystal_recrystallization_method 
'The material was crystallised from ethanol by slow evaporation'
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_F_000             3128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    11.809
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18412
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.307
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.688
_diffrn_measured_fraction_theta_full 0.865
_diffrn_reflns_Laue_measured_fraction_max 0.688
_diffrn_reflns_Laue_measured_fraction_full 0.865
_diffrn_reflns_point_group_measured_fraction_max 0.688
_diffrn_reflns_point_group_measured_fraction_full 0.865
_reflns_number_total             18412
_reflns_number_gt                10658
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          'Refined as a 2-component twin., Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.505(11) 0.495(11)
2. 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
3. Restrained distances
 C43-C44A
 1.5 with sigma of 0.02
 C43-C44B
 1.5 with sigma of 0.02
 C44A-C45A
 1.5 with sigma of 0.02
 C44B-C45B
 1.5 with sigma of 0.02
 C43-C45A
 2.54 with sigma of 0.02
 C43-C45B
 2.54 with sigma of 0.02
 C52B-C53B
 1.5 with sigma of 0.02
 C52A-C52B
 1.5 with sigma of 0.02
 C51B-C53B
 2.54 with sigma of 0.02
 C51A-C53A
 2.54 with sigma of 0.02
 C36-C37A \\sim C36-C37B
 with sigma of 0.02
 C50-C51A \\sim C50-C51B
 with sigma of 0.02
 C51A-C52A \\sim C51B-C52B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C4 \\sim N4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C44A \\sim C44B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C37A \\sim C37B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C45A \\sim C45B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C51A \\sim C51B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C52A \\sim C52B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(O2) = Uanis(O1)
Uanis(O4) = Uanis(O3)
Uanis(C53A) = Uanis(C53B)
5. 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
6. Others
 Sof(H43C)=Sof(H43D)=Sof(C44B)=Sof(H44C)=Sof(H44D)=Sof(C45B)=Sof(H45D)=
 Sof(H45E)=Sof(H45F)=1-FVAR(1)
 Sof(H43A)=Sof(H43B)=Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(C45A)=Sof(H45A)=
 Sof(H45B)=Sof(H45C)=FVAR(1)
 Sof(H50C)=Sof(H50D)=Sof(C51B)=Sof(H51C)=Sof(H51D)=Sof(C52B)=Sof(H52C)=
 Sof(H52D)=Sof(C53B)=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(2)
 Sof(H50A)=Sof(H50B)=Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(C52A)=Sof(H52A)=
 Sof(H52B)=Sof(C53A)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(2)
 Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(3)
 Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C01M(H01C,H01D), C01V(H01A,H01B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C36(H36C,H36D),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C42(H42A,H42B), C43(H43A,
 H43B), C43(H43C,H43D), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
 C50(H50A,H50B), C50(H50C,H50D), C55(H55A,H55B), C56(H56A,H56B), C58(H58A,H58B),
  C59(H59A,H59B), C60(H60A,H60B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,
 H64B), C66(H66A,H66B), C67(H67A,H67B), C69(H69A,H69B), C70(H70A,H70B),
 C71(H71A,H71B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C77(H77A,H77B),
  C78(H78A,H78B), C79(H79A,H79B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,
 H83B), C54(H54A,H54B), C44A(H44A,H44B), C44B(H44C,H44D), C51A(H51A,H51B),
 C52A(H52A,H52B), C51B(H51C,H51D), C52B(H52C,H52D)
7.b Me refined with riding coordinates:
 C37A(H37A,H37B,H37C), C37B(H37D,H37E,H37F), C45A(H45A,H45B,H45C), C45B(H45D,
 H45E,H45F)
7.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C41(H41A,H41B,
 H41C), C57(H57A,H57B,H57C), C61(H61A,H61B,H61C), C65(H65A,H65B,H65C), C68(H68A,
 H68B,H68C), C72(H72A,H72B,H72C), C76(H76A,H76B,H76C), C80(H80A,H80B,H80C),
 C84(H84A,H84B,H84C), C49(H49A,H49B,H49C), C53A(H53A,H53B,H53C), C53B(H53D,H53E,
 H53F)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+336.3640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18412
_refine_ls_number_parameters     1136
_refine_ls_number_restraints     1164
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.2006
_refine_ls_wR_factor_gt          0.1754
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN using parabar oil'

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 -0.02747(7) 0.71870(7) 0.44115(3) 0.0261(2) Uani 1 1 d . . . . .
U2 U -0.01923(7) 0.65972(7) 0.30901(3) 0.0273(3) Uani 1 1 d . . . . .
U3 U 0.50717(7) 0.16966(7) 0.20365(3) 0.0299(3) Uani 1 1 d . . . . .
U4 U 0.52119(7) 0.21258(7) 0.06720(3) 0.0307(3) Uani 1 1 d . . . . .
Au1 Au 0.47456(8) 0.72291(7) 0.42957(3) 0.0335(3) Uani 1 1 d . . . . .
Au2 Au 0.47916(8) 0.65845(8) 0.31899(4) 0.0416(3) Uani 1 1 d . . . . .
Au3 Au 1.00849(8) 0.16882(9) 0.19379(4) 0.0455(3) Uani 1 1 d . . . . .
Au4 Au 1.01968(8) 0.20680(8) 0.07570(4) 0.0433(3) Uani 1 1 d . . . . .
O1 O -0.0947(12) 0.6434(11) 0.3825(5) 0.030(2) Uani 1 1 d . . . . .
O2 O 0.0364(12) 0.6346(11) 0.3814(5) 0.030(2) Uani 1 1 d . . . . .
O3 O 0.4503(12) 0.1452(12) 0.1330(6) 0.036(3) Uani 1 1 d . . . . .
O4 O 0.5812(13) 0.1421(12) 0.1321(6) 0.036(3) Uani 1 1 d . . . . .
O5 O -0.0344(14) 0.6262(12) 0.4758(6) 0.038(4) Uani 1 1 d . . . . .
O6 O -0.0188(13) 0.8161(11) 0.4106(6) 0.034(3) Uani 1 1 d . . . . .
O7 O -0.0288(14) 0.5480(12) 0.3023(6) 0.042(4) Uani 1 1 d . . . . .
O8 O -0.0053(16) 0.7726(12) 0.3123(6) 0.041(4) Uani 1 1 d . . . . .
O9 O 0.5070(14) 0.0588(12) 0.2180(6) 0.038(3) Uani 1 1 d . . . . .
O10 O 0.5027(15) 0.2798(12) 0.1936(6) 0.043(4) Uani 1 1 d . . . . .
O11 O 0.5244(15) 0.1128(12) 0.0413(6) 0.043(4) Uani 1 1 d . . . . .
O12 O 0.5205(14) 0.3170(12) 0.0896(6) 0.044(4) Uani 1 1 d . . . . .
O13 O -0.1174(15) 0.8027(13) 0.5060(6) 0.048(5) Uani 1 1 d . . . . .
O14 O -0.015(2) 0.8595(18) 0.5572(8) 0.084(8) Uani 1 1 d . . . . .
O15 O 0.0714(15) 0.7849(13) 0.5048(6) 0.049(5) Uani 1 1 d . . . . .
O16 O -0.1049(17) 0.6877(14) 0.2332(6) 0.053(5) Uani 1 1 d . . . . .
O17 O -0.006(3) 0.7041(18) 0.1709(8) 0.096(9) Uani 1 1 d . . . . .
O18 O 0.0846(16) 0.6683(12) 0.2314(6) 0.043(4) Uani 1 1 d . . . . .
O19 O 0.4033(15) 0.1920(12) 0.2795(6) 0.042(4) Uani 1 1 d . . . . .
O20 O 0.490(2) 0.2165(16) 0.3403(7) 0.068(7) Uani 1 1 d . . . . .
O21 O 0.5951(16) 0.1970(15) 0.2783(6) 0.055(5) Uani 1 1 d . . . . .
O22 O 0.4344(17) 0.2664(15) -0.0053(6) 0.059(5) Uani 1 1 d . . . . .
O23 O 0.535(2) 0.3227(18) -0.0628(8) 0.089(9) Uani 1 1 d . . . . .
O24 O 0.6246(18) 0.2768(15) -0.0024(7) 0.063(5) Uani 1 1 d . . . . .
N1 N 0.1978(16) 0.7164(15) 0.4326(7) 0.036(5) Uani 1 1 d . . . . .
N2 N 0.7495(16) 0.7264(14) 0.4416(7) 0.032(5) Uani 1 1 d . . . . .
N3 N 0.2042(18) 0.6461(16) 0.3114(8) 0.047(6) Uani 1 1 d . . . . .
N4 N 0.7574(17) 0.6717(15) 0.3130(7) 0.041(6) Uani 1 1 d . U . . .
N5 N 1.2835(18) 0.1680(17) 0.2014(8) 0.049(7) Uani 1 1 d . . . . .
N6 N 0.7310(18) 0.1693(16) 0.1985(8) 0.046(6) Uani 1 1 d . . . . .
N7 N 0.842(2) 0.204(2) 0.0717(9) 0.077(10) Uani 1 1 d . . . . .
N8 N 1.2934(17) 0.2141(16) 0.0710(7) 0.041(6) Uani 1 1 d . . . . .
N9 N 0.7743(17) 0.4228(14) 0.4126(7) 0.034(4) Uani 1 1 d . . . . .
N10 N 0.2568(18) -0.0180(14) 0.3538(7) 0.036(4) Uani 1 1 d . . . . .
N11 N 0.706(2) 0.8909(16) 0.1031(7) 0.046(5) Uani 1 1 d . . . . .
N12 N 0.233(2) 0.4813(16) 0.1473(8) 0.050(5) Uani 1 1 d . . . . .
N13 N -0.012(2) 0.6887(18) 0.2105(8) 0.054(6) Uani 1 1 d . . . . .
N14 N -0.0221(19) 0.8174(15) 0.5242(8) 0.041(5) Uani 1 1 d . . . . .
N15 N 0.494(2) 0.2019(17) 0.3014(8) 0.049(6) Uani 1 1 d . . . . .
N16 N 0.533(2) 0.2892(17) -0.0260(8) 0.050(5) Uani 1 1 d . . . . .
C1 C 0.2985(19) 0.7195(18) 0.4299(8) 0.034(7) Uani 1 1 d . . . . .
C2 C 0.6500(19) 0.7239(18) 0.4358(9) 0.034(6) Uani 1 1 d . . . . .
C01M C 0.725(2) 0.9592(19) 0.0680(9) 0.044(6) Uani 1 1 d . . . . .
H01C H 0.679729 1.010821 0.077749 0.053 Uiso 1 1 calc R U . . .
H01D H 0.810629 0.973926 0.066576 0.053 Uiso 1 1 calc R U . . .
C01V C 0.597(3) 0.218(2) 0.4453(12) 0.061(9) Uani 1 1 d . . . . .
H01A H 0.636991 0.206117 0.473610 0.073 Uiso 1 1 calc R U . . .
H01B H 0.637199 0.181918 0.422135 0.073 Uiso 1 1 calc R U . . .
C3 C 0.306(2) 0.650(2) 0.3163(9) 0.044(7) Uani 1 1 d . . . . .
C4 C 0.659(2) 0.6662(17) 0.3163(9) 0.034(6) Uani 1 1 d . U . . .
C5 C 1.185(2) 0.168(2) 0.1979(10) 0.050(8) Uani 1 1 d . . . . .
C6 C 0.832(2) 0.170(2) 0.1961(10) 0.053(9) Uani 1 1 d . . . . .
C7 C 0.743(2) 0.2028(19) 0.0683(9) 0.036(6) Uani 1 1 d . . . . .
C8 C 1.196(2) 0.2113(18) 0.0743(9) 0.038(7) Uani 1 1 d . . . . .
C23 C 0.745(2) 0.3297(17) 0.4263(9) 0.033(5) Uani 1 1 d . . . . .
H23A H 0.781514 0.315310 0.454891 0.040 Uiso 1 1 calc R U . . .
H23B H 0.781694 0.291707 0.403473 0.040 Uiso 1 1 calc R U . . .
C24 C 0.611(2) 0.3097(16) 0.4318(9) 0.031(5) Uani 1 1 d . . . . .
H24A H 0.571892 0.346232 0.454931 0.037 Uiso 1 1 calc R U . . .
H24B H 0.572250 0.321950 0.403304 0.037 Uiso 1 1 calc R U . . .
C25 C 0.467(3) 0.192(2) 0.4516(11) 0.056(8) Uani 1 1 d . . . . .
H25A H 0.425942 0.207542 0.424377 0.084 Uiso 1 1 calc R U . . .
H25B H 0.429391 0.222846 0.476810 0.084 Uiso 1 1 calc R U . . .
H25C H 0.462209 0.130300 0.457705 0.084 Uiso 1 1 calc R U . . .
C26 C 0.717(2) 0.4862(17) 0.4450(8) 0.034(5) Uani 1 1 d . . . . .
H26A H 0.754956 0.542441 0.439071 0.041 Uiso 1 1 calc R U . . .
H26B H 0.631794 0.493361 0.437981 0.041 Uiso 1 1 calc R U . . .
C27 C 0.721(2) 0.4647(19) 0.4946(9) 0.043(6) Uani 1 1 d . . . . .
H27A H 0.682206 0.408830 0.501567 0.052 Uiso 1 1 calc R U . . .
H27B H 0.805004 0.459527 0.502830 0.052 Uiso 1 1 calc R U . . .
C28 C 0.658(2) 0.5333(19) 0.5214(9) 0.045(6) Uani 1 1 d . . . . .
H28A H 0.581957 0.548837 0.507970 0.054 Uiso 1 1 calc R U . . .
H28B H 0.708189 0.585211 0.520337 0.054 Uiso 1 1 calc R U . . .
C29 C 0.634(3) 0.504(2) 0.5698(9) 0.055(8) Uani 1 1 d . . . . .
H29A H 0.579979 0.455004 0.571147 0.083 Uiso 1 1 calc R U . . .
H29B H 0.596108 0.551302 0.586498 0.083 Uiso 1 1 calc R U . . .
H29C H 0.708757 0.487275 0.583037 0.083 Uiso 1 1 calc R U . . .
C30 C 0.909(2) 0.4321(16) 0.4141(8) 0.030(5) Uani 1 1 d . . . . .
H30A H 0.931293 0.485113 0.396719 0.036 Uiso 1 1 calc R U . . .
H30B H 0.926763 0.441743 0.445561 0.036 Uiso 1 1 calc R U . . .
C31 C 0.987(2) 0.3648(18) 0.3985(10) 0.044(7) Uani 1 1 d . . . . .
H31A H 0.968225 0.351799 0.367613 0.053 Uiso 1 1 calc R U . . .
H31B H 0.972262 0.312471 0.417484 0.053 Uiso 1 1 calc R U . . .
C32 C 1.120(2) 0.388(2) 0.3991(10) 0.052(8) Uani 1 1 d . . . . .
H32A H 1.137558 0.434576 0.376828 0.063 Uiso 1 1 calc R U . . .
H32B H 1.136426 0.408811 0.428938 0.063 Uiso 1 1 calc R U . . .
C33 C 1.203(2) 0.312(2) 0.3890(13) 0.073(11) Uani 1 1 d . . . . .
H33A H 1.204537 0.300887 0.356966 0.110 Uiso 1 1 calc R U . . .
H33B H 1.175099 0.260931 0.406112 0.110 Uiso 1 1 calc R U . . .
H33C H 1.284072 0.325325 0.397301 0.110 Uiso 1 1 calc R U . . .
C34 C 0.730(2) 0.4464(18) 0.3672(9) 0.040(6) Uani 1 1 d . . . . .
H34A H 0.641445 0.448510 0.370416 0.048 Uiso 1 1 calc R U . . .
H34B H 0.756071 0.505593 0.359450 0.048 Uiso 1 1 calc R U . . .
C35 C 0.763(3) 0.3932(19) 0.3282(9) 0.048(7) Uani 1 1 d . . . . .
H35A H 0.739130 0.333042 0.335082 0.058 Uiso 1 1 calc R U . . .
H35B H 0.850184 0.393973 0.322314 0.058 Uiso 1 1 calc R U . . .
C36 C 0.701(3) 0.427(3) 0.2860(11) 0.074(10) Uani 1 1 d D . . . .
H36A H 0.614341 0.415669 0.289300 0.088 Uiso 0.64(6) 1 calc R U P A 1
H36B H 0.712446 0.489354 0.281799 0.088 Uiso 0.64(6) 1 calc R U P A 1
H36C H 0.727515 0.486595 0.280589 0.088 Uiso 0.36(6) 1 calc R U P A 2
H36D H 0.736294 0.393449 0.260940 0.088 Uiso 0.36(6) 1 calc R U P A 2
C37A C 0.752(6) 0.383(5) 0.2489(19) 0.12(3) Uani 0.64(6) 1 d D . P A 1
H37A H 0.714381 0.403804 0.221701 0.179 Uiso 0.64(6) 1 calc R U P A 1
H37B H 0.837940 0.394967 0.245816 0.179 Uiso 0.64(6) 1 calc R U P A 1
H37C H 0.740182 0.321543 0.253291 0.179 Uiso 0.64(6) 1 calc R U P A 1
C37B C 0.577(6) 0.428(13) 0.281(4) 0.17(9) Uani 0.36(6) 1 d D . P A 2
H37D H 0.559570 0.452192 0.251484 0.258 Uiso 0.36(6) 1 calc R U P A 2
H37E H 0.546263 0.369402 0.284307 0.258 Uiso 0.36(6) 1 calc R U P A 2
H37F H 0.537398 0.463469 0.304149 0.258 Uiso 0.36(6) 1 calc R U P A 2
C38 C 0.306(3) 0.562(2) 0.1552(10) 0.051(7) Uani 1 1 d . . . . .
H38A H 0.290581 0.605264 0.131123 0.062 Uiso 1 1 calc R U . . .
H38B H 0.276357 0.586532 0.183846 0.062 Uiso 1 1 calc R U . . .
C39 C 0.439(3) 0.547(2) 0.1565(10) 0.057(8) Uani 1 1 d . . . . .
H39A H 0.474383 0.538824 0.125965 0.068 Uiso 1 1 calc R U . . .
H39B H 0.455688 0.494332 0.174966 0.068 Uiso 1 1 calc R U . . .
C40 C 0.490(3) 0.626(2) 0.1771(12) 0.068(9) Uani 1 1 d . . . . .
H40A H 0.454706 0.632597 0.207758 0.082 Uiso 1 1 calc R U . . .
H40B H 0.469890 0.678059 0.159027 0.082 Uiso 1 1 calc R U . . .
C41 C 0.627(3) 0.616(3) 0.1784(15) 0.100(14) Uani 1 1 d . . . . .
H41A H 0.646306 0.562015 0.194258 0.151 Uiso 1 1 calc R U . . .
H41B H 0.658555 0.664193 0.193925 0.151 Uiso 1 1 calc R U . . .
H41C H 0.661963 0.615235 0.147786 0.151 Uiso 1 1 calc R U . . .
C42 C 0.276(3) 0.443(2) 0.1047(10) 0.062(8) Uani 1 1 d . . . . .
H42A H 0.361472 0.428331 0.106790 0.075 Uiso 1 1 calc R U . . .
H42B H 0.232895 0.389077 0.101678 0.075 Uiso 1 1 calc R U . . .
C43 C 0.263(3) 0.496(2) 0.0634(8) 0.075(10) Uani 1 1 d D . . . .
H43A H 0.342894 0.517881 0.053988 0.090 Uiso 0.19(5) 1 calc R U P B 1
H43B H 0.212220 0.546066 0.071263 0.090 Uiso 0.19(5) 1 calc R U P B 1
H43C H 0.303578 0.551050 0.066358 0.090 Uiso 0.81(5) 1 calc R U P B 2
H43D H 0.177270 0.508496 0.060018 0.090 Uiso 0.81(5) 1 calc R U P B 2
C46 C 0.107(3) 0.5109(18) 0.1463(11) 0.052(7) Uani 1 1 d . . . . .
H46A H 0.101810 0.557656 0.123287 0.062 Uiso 1 1 calc R U . . .
H46B H 0.083330 0.535361 0.175557 0.062 Uiso 1 1 calc R U . . .
C47 C 0.019(3) 0.442(2) 0.1366(11) 0.057(8) Uani 1 1 d . . . . .
H47A H 0.023937 0.393900 0.159031 0.069 Uiso 1 1 calc R U . . .
H47B H 0.038978 0.418529 0.106712 0.069 Uiso 1 1 calc R U . . .
C48 C -0.109(3) 0.479(3) 0.1379(14) 0.081(11) Uani 1 1 d . . . . .
H48A H -0.128728 0.502239 0.167707 0.098 Uiso 1 1 calc R U . . .
H48B H -0.113921 0.526436 0.115384 0.098 Uiso 1 1 calc R U . . .
C50 C 0.249(3) 0.416(2) 0.1851(10) 0.057(7) Uani 1 1 d D . . . .
H50A H 0.326678 0.385884 0.180099 0.068 Uiso 0.49(4) 1 calc R U P C 1
H50B H 0.185528 0.372805 0.184623 0.068 Uiso 0.49(4) 1 calc R U P C 1
H50C H 0.334864 0.412706 0.191135 0.068 Uiso 0.51(4) 1 calc R U P C 2
H50D H 0.226553 0.359181 0.174656 0.068 Uiso 0.51(4) 1 calc R U P C 2
C55 C 0.487(2) 0.934(2) 0.1192(10) 0.052(7) Uani 1 1 d . . . . .
H55A H 0.492420 0.981501 0.096260 0.062 Uiso 1 1 calc R U . . .
H55B H 0.504149 0.957690 0.148372 0.062 Uiso 1 1 calc R U . . .
C56 C 0.361(3) 0.897(2) 0.1216(11) 0.055(8) Uani 1 1 d . . . . .
H56A H 0.357229 0.848146 0.143316 0.066 Uiso 1 1 calc R U . . .
H56B H 0.343020 0.876150 0.091947 0.066 Uiso 1 1 calc R U . . .
C57 C 0.267(3) 0.966(2) 0.1359(14) 0.085(12) Uani 1 1 d . . . . .
H57A H 0.269597 1.014304 0.114142 0.128 Uiso 1 1 calc R U . . .
H57B H 0.283468 0.986113 0.165448 0.128 Uiso 1 1 calc R U . . .
H57C H 0.187170 0.940581 0.137032 0.128 Uiso 1 1 calc R U . . .
C58 C 0.744(3) 0.926(2) 0.1453(9) 0.051(7) Uani 1 1 d . . . . .
H58A H 0.696535 0.978739 0.151244 0.061 Uiso 1 1 calc R U . . .
H58B H 0.828474 0.943073 0.140648 0.061 Uiso 1 1 calc R U . . .
C59 C 0.733(3) 0.867(2) 0.1870(9) 0.061(8) Uani 1 1 d . . . . .
H59A H 0.780081 0.813929 0.181485 0.073 Uiso 1 1 calc R U . . .
H59B H 0.648854 0.851305 0.192737 0.073 Uiso 1 1 calc R U . . .
C60 C 0.778(4) 0.909(3) 0.2286(11) 0.091(12) Uani 1 1 d . . . . .
H60A H 0.732727 0.963340 0.233156 0.109 Uiso 1 1 calc R U . . .
H60B H 0.758772 0.870437 0.254882 0.109 Uiso 1 1 calc R U . . .
C61 C 0.910(4) 0.928(3) 0.2267(13) 0.102(14) Uani 1 1 d . . . . .
H61A H 0.955240 0.875970 0.218269 0.153 Uiso 1 1 calc R U . . .
H61B H 0.932716 0.945360 0.256069 0.153 Uiso 1 1 calc R U . . .
H61C H 0.927245 0.973984 0.204443 0.153 Uiso 1 1 calc R U . . .
C62 C 0.773(3) 0.807(2) 0.0910(11) 0.059(7) Uani 1 1 d . . . . .
H62A H 0.759774 0.764723 0.116062 0.071 Uiso 1 1 calc R U . . .
H62B H 0.737884 0.783838 0.064510 0.071 Uiso 1 1 calc R U . . .
C63 C 0.904(3) 0.814(2) 0.0813(10) 0.053(7) Uani 1 1 d . . . . .
H63A H 0.943332 0.826543 0.109250 0.063 Uiso 1 1 calc R U . . .
H63B H 0.920277 0.862497 0.059760 0.063 Uiso 1 1 calc R U . . .
C64 C 0.960(3) 0.730(2) 0.0618(11) 0.071(9) Uani 1 1 d . . . . .
H64A H 0.937245 0.680825 0.081897 0.085 Uiso 1 1 calc R U . . .
H64B H 0.927448 0.720999 0.032313 0.085 Uiso 1 1 calc R U . . .
C65 C 1.095(4) 0.735(3) 0.0567(16) 0.114(16) Uani 1 1 d . . . . .
H65A H 1.128352 0.680435 0.046502 0.171 Uiso 1 1 calc R U . . .
H65B H 1.127148 0.748078 0.085529 0.171 Uiso 1 1 calc R U . . .
H65C H 1.117839 0.781066 0.034688 0.171 Uiso 1 1 calc R U . . .
C66 C 0.692(3) 0.941(2) 0.0227(10) 0.066(9) Uani 1 1 d . . . . .
H66A H 0.729817 0.885860 0.014295 0.079 Uiso 1 1 calc R U . . .
H66B H 0.604810 0.933640 0.023415 0.079 Uiso 1 1 calc R U . . .
C67 C 0.724(3) 1.004(2) -0.0122(10) 0.058(8) Uani 1 1 d . . . . .
H67A H 0.691713 1.061161 -0.003186 0.069 Uiso 1 1 calc R U . . .
H67B H 0.684964 0.989339 -0.039775 0.069 Uiso 1 1 calc R U . . .
C68 C 0.853(3) 1.011(2) -0.0223(12) 0.075(10) Uani 1 1 d . . . . .
H68A H 0.867996 1.026877 -0.054008 0.112 Uiso 1 1 calc R U . . .
H68B H 0.891907 0.955971 -0.015550 0.112 Uiso 1 1 calc R U . . .
H68C H 0.885206 1.055490 -0.004009 0.112 Uiso 1 1 calc R U . . .
C69 C 0.232(2) -0.0525(19) 0.4011(9) 0.044(6) Uani 1 1 d . . . . .
H69A H 0.145057 -0.063208 0.405027 0.053 Uiso 1 1 calc R U . . .
H69B H 0.273004 -0.108833 0.403997 0.053 Uiso 1 1 calc R U . . .
C70 C 0.266(3) 0.0011(19) 0.4392(10) 0.052(7) Uani 1 1 d . . . . .
H70A H 0.354164 0.005322 0.438332 0.062 Uiso 1 1 calc R U . . .
H70B H 0.233073 0.059862 0.434946 0.062 Uiso 1 1 calc R U . . .
C71 C 0.225(4) -0.033(2) 0.4829(11) 0.081(11) Uani 1 1 d . . . . .
H71A H 0.245521 -0.094705 0.484680 0.097 Uiso 1 1 calc R U . . .
H71B H 0.136964 -0.027424 0.485347 0.097 Uiso 1 1 calc R U . . .
C72 C 0.273(4) 0.008(3) 0.5216(12) 0.094(13) Uani 1 1 d . . . . .
H72A H 0.244090 -0.021998 0.549189 0.141 Uiso 1 1 calc R U . . .
H72B H 0.246229 0.068346 0.522194 0.141 Uiso 1 1 calc R U . . .
H72C H 0.360230 0.005517 0.519190 0.141 Uiso 1 1 calc R U . . .
C73 C 0.183(2) 0.0614(17) 0.3430(9) 0.036(6) Uani 1 1 d . . . . .
H73A H 0.207004 0.082510 0.312374 0.044 Uiso 1 1 calc R U . . .
H73B H 0.201679 0.106631 0.363785 0.044 Uiso 1 1 calc R U . . .
C74 C 0.048(2) 0.049(2) 0.3457(11) 0.054(8) Uani 1 1 d . . . . .
H74A H 0.026414 0.002076 0.326244 0.065 Uiso 1 1 calc R U . . .
H74B H 0.019509 0.034246 0.376750 0.065 Uiso 1 1 calc R U . . .
C75 C -0.007(3) 0.133(2) 0.3300(10) 0.056(8) Uani 1 1 d . . . . .
H75A H 0.022805 0.147074 0.298932 0.068 Uiso 1 1 calc R U . . .
H75B H 0.017608 0.179646 0.349161 0.068 Uiso 1 1 calc R U . . .
C76 C -0.147(3) 0.127(3) 0.3321(14) 0.086(12) Uani 1 1 d . . . . .
H76A H -0.175688 0.109840 0.362427 0.129 Uiso 1 1 calc R U . . .
H76B H -0.171221 0.085249 0.310956 0.129 Uiso 1 1 calc R U . . .
H76C H -0.181388 0.183790 0.324228 0.129 Uiso 1 1 calc R U . . .
C77 C 0.230(2) -0.0915(18) 0.3228(9) 0.042(5) Uani 1 1 d . . . . .
H77A H 0.289714 -0.138277 0.327024 0.050 Uiso 1 1 calc R U . . .
H77B H 0.150610 -0.114606 0.331522 0.050 Uiso 1 1 calc R U . . .
C78 C 0.234(3) -0.063(2) 0.2733(10) 0.055(7) Uani 1 1 d . . . . .
H78A H 0.158064 -0.033785 0.266147 0.067 Uiso 1 1 calc R U . . .
H78B H 0.300107 -0.023160 0.266358 0.067 Uiso 1 1 calc R U . . .
C79 C 0.251(4) -0.143(3) 0.2462(12) 0.084(11) Uani 1 1 d . . . . .
H79A H 0.206221 -0.191032 0.261151 0.101 Uiso 1 1 calc R U . . .
H79B H 0.219800 -0.132511 0.216244 0.101 Uiso 1 1 calc R U . . .
C80 C 0.382(4) -0.168(3) 0.2412(15) 0.111(16) Uani 1 1 d . . . . .
H80A H 0.414973 -0.172235 0.270778 0.166 Uiso 1 1 calc R U . . .
H80B H 0.424490 -0.123929 0.222796 0.166 Uiso 1 1 calc R U . . .
H80C H 0.390255 -0.223271 0.226835 0.166 Uiso 1 1 calc R U . . .
C81 C 0.385(2) 0.0089(18) 0.3479(10) 0.043(6) Uani 1 1 d . . . . .
H81A H 0.396449 0.057520 0.367616 0.052 Uiso 1 1 calc R U . . .
H81B H 0.399212 0.031100 0.316700 0.052 Uiso 1 1 calc R U . . .
C82 C 0.484(2) -0.059(2) 0.3571(12) 0.061(9) Uani 1 1 d . . . . .
H82A H 0.476185 -0.078169 0.388890 0.073 Uiso 1 1 calc R U . . .
H82B H 0.472508 -0.109201 0.338597 0.073 Uiso 1 1 calc R U . . .
C83 C 0.605(3) -0.024(2) 0.3468(13) 0.076(11) Uani 1 1 d . . . . .
H83A H 0.613870 -0.006336 0.314748 0.091 Uiso 1 1 calc R U . . .
H83B H 0.615325 0.028151 0.364471 0.091 Uiso 1 1 calc R U . . .
C84 C 0.698(3) -0.088(2) 0.3575(13) 0.076(11) Uani 1 1 d . . . . .
H84A H 0.684226 -0.109616 0.388367 0.114 Uiso 1 1 calc R U . . .
H84B H 0.776680 -0.061430 0.354026 0.114 Uiso 1 1 calc R U . . .
H84C H 0.694984 -0.135716 0.337119 0.114 Uiso 1 1 calc R U . . .
C54 C 0.573(3) 0.865(2) 0.1074(11) 0.055(7) Uani 1 1 d . . . . .
H54A H 0.552178 0.840955 0.078699 0.066 Uiso 1 1 calc R U . . .
H54B H 0.564786 0.817866 0.130521 0.066 Uiso 1 1 calc R U . . .
C44A C 0.213(13) 0.457(13) 0.023(4) 0.09(2) Uani 0.19(5) 1 d D U P B 1
H44A H 0.143230 0.492389 0.014646 0.107 Uiso 0.19(5) 1 calc R U P B 1
H44B H 0.183703 0.399129 0.032125 0.107 Uiso 0.19(5) 1 calc R U P B 1
C45A C 0.30(2) 0.450(16) -0.017(3) 0.11(4) Uani 0.19(5) 1 d D U P B 1
H45A H 0.257017 0.424151 -0.041021 0.159 Uiso 0.19(5) 1 calc R U P B 1
H45B H 0.325594 0.507158 -0.026493 0.159 Uiso 0.19(5) 1 calc R U P B 1
H45C H 0.366170 0.413658 -0.008969 0.159 Uiso 0.19(5) 1 calc R U P B 1
C49 C -0.199(3) 0.411(3) 0.1285(19) 0.123(19) Uani 1 1 d . . . . .
H49A H -0.279336 0.430164 0.138675 0.184 Uiso 1 1 calc R U . . .
H49B H -0.179322 0.356943 0.144393 0.184 Uiso 1 1 calc R U . . .
H49C H -0.197599 0.401337 0.096285 0.184 Uiso 1 1 calc R U . . .
C44B C 0.313(5) 0.454(3) 0.0218(10) 0.085(15) Uani 0.81(5) 1 d D U P B 2
H44C H 0.401090 0.450004 0.022969 0.102 Uiso 0.81(5) 1 calc R U P B 2
H44D H 0.283084 0.394415 0.021611 0.102 Uiso 0.81(5) 1 calc R U P B 2
C45B C 0.283(6) 0.499(4) -0.0210(9) 0.11(2) Uani 0.81(5) 1 d D U P B 2
H45D H 0.318797 0.468359 -0.046381 0.164 Uiso 0.81(5) 1 calc R U P B 2
H45E H 0.196294 0.502179 -0.023020 0.164 Uiso 0.81(5) 1 calc R U P B 2
H45F H 0.314496 0.557862 -0.021660 0.164 Uiso 0.81(5) 1 calc R U P B 2
C51A C 0.245(7) 0.458(4) 0.2329(15) 0.076(14) Uani 0.49(4) 1 d D U P C 1
H51A H 0.319030 0.488446 0.237456 0.092 Uiso 0.49(4) 1 calc R U P C 1
H51B H 0.176097 0.497967 0.236380 0.092 Uiso 0.49(4) 1 calc R U P C 1
C52A C 0.230(11) 0.381(10) 0.265(5) 0.087(19) Uani 0.49(4) 1 d D U P C 1
H52A H 0.248021 0.398927 0.295612 0.105 Uiso 0.49(4) 1 calc R U P C 1
H52B H 0.288583 0.335734 0.256429 0.105 Uiso 0.49(4) 1 calc R U P C 1
C53A C 0.102(6) 0.345(4) 0.266(2) 0.083(14) Uani 0.49(4) 1 d D . P C 1
H53A H 0.080563 0.333734 0.235733 0.124 Uiso 0.49(4) 1 calc R U P C 1
H53B H 0.045509 0.386226 0.279603 0.124 Uiso 0.49(4) 1 calc R U P C 1
H53C H 0.099108 0.290788 0.284152 0.124 Uiso 0.49(4) 1 calc R U P C 1
C51B C 0.176(5) 0.433(5) 0.2309(15) 0.071(14) Uani 0.51(4) 1 d D U P C 2
H51C H 0.172057 0.495338 0.235208 0.086 Uiso 0.51(4) 1 calc R U P C 2
H51D H 0.093364 0.412990 0.228175 0.086 Uiso 0.51(4) 1 calc R U P C 2
C52B C 0.225(9) 0.390(10) 0.272(4) 0.086(19) Uani 0.51(4) 1 d D U P C 2
H52C H 0.170182 0.402474 0.298243 0.104 Uiso 0.51(4) 1 calc R U P C 2
H52D H 0.225199 0.326715 0.268671 0.104 Uiso 0.51(4) 1 calc R U P C 2
C53B C 0.348(6) 0.416(5) 0.282(2) 0.083(14) Uani 0.51(4) 1 d D . P C 2
H53D H 0.388378 0.369019 0.298020 0.124 Uiso 0.51(4) 1 calc R U P C 2
H53E H 0.343240 0.466660 0.300937 0.124 Uiso 0.51(4) 1 calc R U P C 2
H53F H 0.393410 0.430522 0.254151 0.124 Uiso 0.51(4) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O6 1.748(17) . ?
U1 O5 1.750(17) . ?
U1 O1 2.311(16) . ?
U1 O2 2.330(16) . ?
U1 N2 2.505(18) 1_455 ?
U1 O15 2.517(17) . ?
U1 N1 2.529(18) . ?
U1 O13 2.538(18) . ?
U1 N14 2.97(2) . ?
U1 U2 4.0926(15) . ?
U2 O7 1.764(19) . ?
U2 O8 1.775(19) . ?
U2 O2 2.310(15) . ?
U2 O1 2.326(16) . ?
U2 N4 2.51(2) 1_455 ?
U2 N3 2.52(2) . ?
U2 O16 2.536(18) . ?
U2 O18 2.547(18) . ?
U2 N13 2.97(2) . ?
U3 O10 1.734(19) . ?
U3 O9 1.767(18) . ?
U3 O3 2.290(16) . ?
U3 O4 2.310(16) . ?
U3 N6 2.51(2) . ?
U3 N5 2.52(2) 1_455 ?
U3 O19 2.533(17) . ?
U3 O21 2.545(18) . ?
U3 N15 2.98(2) . ?
U3 U4 4.1180(16) . ?
U4 O11 1.761(19) . ?
U4 O12 1.780(19) . ?
U4 O3 2.313(17) . ?
U4 O4 2.328(17) . ?
U4 C7 2.50(2) . ?
U4 O24 2.518(19) . ?
U4 O22 2.540(19) . ?
U4 N8 2.555(19) 1_455 ?
U4 N16 3.00(3) . ?
Au1 C1 1.98(2) . ?
Au1 C2 1.99(2) . ?
Au1 Au2 3.4937(17) . ?
Au2 C3 1.96(2) . ?
Au2 C4 2.02(2) . ?
Au3 C6 1.98(2) . ?
Au3 C5 1.99(2) . ?
Au3 Au4 3.5656(18) . ?
Au4 C8 1.98(2) . ?
Au4 N7 2.01(2) . ?
O1 O2 1.475(19) . ?
O3 O4 1.469(19) . ?
O13 N14 1.25(3) . ?
O14 N14 1.21(3) . ?
O15 N14 1.28(3) . ?
O16 N13 1.21(3) . ?
O17 N13 1.20(3) . ?
O18 N13 1.31(3) . ?
O19 N15 1.25(3) . ?
O20 N15 1.19(3) . ?
O21 N15 1.30(3) . ?
O22 N16 1.29(3) . ?
O23 N16 1.20(3) . ?
O24 N16 1.29(3) . ?
N1 C1 1.13(3) . ?
N2 C2 1.14(3) . ?
N3 C3 1.16(3) . ?
N4 C4 1.11(3) . ?
N5 C5 1.12(3) . ?
N6 C6 1.13(3) . ?
N7 C7 1.12(3) . ?
N8 C8 1.09(3) . ?
N9 C34 1.51(3) . ?
N9 C26 1.52(3) . ?
N9 C30 1.53(3) . ?
N9 C23 1.53(3) . ?
N10 C81 1.51(3) . ?
N10 C69 1.51(3) . ?
N10 C73 1.52(3) . ?
N10 C77 1.54(3) . ?
N11 C58 1.48(3) . ?
N11 C01M 1.48(4) . ?
N11 C62 1.54(4) . ?
N11 C54 1.55(4) . ?
N12 C42 1.48(4) . ?
N12 C46 1.49(4) . ?
N12 C50 1.51(4) . ?
N12 C38 1.54(4) . ?
C01M C66 1.46(4) . ?
C01M H01C 0.9900 . ?
C01M H01D 0.9900 . ?
C01V C24 1.49(4) . ?
C01V C25 1.52(4) . ?
C01V H01A 0.9900 . ?
C01V H01B 0.9900 . ?
C23 C24 1.54(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.52(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.50(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.52(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.43(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.54(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.52(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.48(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.54(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37B 1.41(6) . ?
C36 C37A 1.41(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38 C39 1.51(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.54(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.54(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.47(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44A 1.50(2) . ?
C43 C44B 1.508(19) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C46 C47 1.52(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.54(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.52(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C50 C51B 1.59(5) . ?
C50 C51A 1.59(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C55 C54 1.49(4) . ?
C55 C56 1.53(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.55(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.52(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.53(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.52(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.49(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.55(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.53(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.45(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.47(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.51(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.45(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.47(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.53(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.51(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.58(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.53(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.51(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.51(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.54(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.49(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.48(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C44A C45A 1.50(2) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C44B C45B 1.50(2) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C51A C52A 1.51(5) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A C53A 1.56(11) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C51B C52B 1.51(5) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.50(2) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 U1 O5 175.1(8) . . ?
O6 U1 O1 94.1(7) . . ?
O5 U1 O1 90.7(7) . . ?
O6 U1 O2 95.1(7) . . ?
O5 U1 O2 89.3(7) . . ?
O1 U1 O2 37.1(5) . . ?
O6 U1 N2 90.2(7) . 1_455 ?
O5 U1 N2 90.6(7) . 1_455 ?
O1 U1 N2 69.8(6) . 1_455 ?
O2 U1 N2 106.9(6) . 1_455 ?
O6 U1 O15 90.3(7) . . ?
O5 U1 O15 85.0(8) . . ?
O1 U1 O15 171.4(6) . . ?
O2 U1 O15 135.2(5) . . ?
N2 U1 O15 117.5(6) 1_455 . ?
O6 U1 N1 85.5(7) . . ?
O5 U1 N1 94.1(7) . . ?
O1 U1 N1 106.7(6) . . ?
O2 U1 N1 69.8(6) . . ?
N2 U1 N1 174.2(7) 1_455 . ?
O15 U1 N1 66.4(6) . . ?
O6 U1 O13 87.4(7) . . ?
O5 U1 O13 88.5(8) . . ?
O1 U1 O13 137.6(5) . . ?
O2 U1 O13 174.1(6) . . ?
N2 U1 O13 67.7(6) 1_455 . ?
O15 U1 O13 49.9(6) . . ?
N1 U1 O13 115.7(6) . . ?
O6 U1 N14 88.3(7) . . ?
O5 U1 N14 86.8(7) . . ?
O1 U1 N14 162.1(5) . . ?
O2 U1 N14 160.4(5) . . ?
N2 U1 N14 92.4(6) 1_455 . ?
O15 U1 N14 25.2(5) . . ?
N1 U1 N14 91.2(6) . . ?
O13 U1 N14 24.7(5) . . ?
O6 U1 U2 73.4(6) . . ?
O5 U1 U2 111.4(6) . . ?
O1 U1 U2 28.2(4) . . ?
O2 U1 U2 28.0(4) . . ?
N2 U1 U2 89.2(4) 1_455 . ?
O15 U1 U2 149.1(4) . . ?
N1 U1 U2 86.0(5) . . ?
O13 U1 U2 150.1(4) . . ?
N14 U1 U2 161.6(5) . . ?
O7 U2 O8 176.4(8) . . ?
O7 U2 O2 89.7(7) . . ?
O8 U2 O2 93.0(7) . . ?
O7 U2 O1 90.2(7) . . ?
O8 U2 O1 93.4(7) . . ?
O2 U2 O1 37.1(5) . . ?
O7 U2 N4 89.9(7) . 1_455 ?
O8 U2 N4 91.6(8) . 1_455 ?
O2 U2 N4 106.4(6) . 1_455 ?
O1 U2 N4 69.3(6) . 1_455 ?
O7 U2 N3 90.2(8) . . ?
O8 U2 N3 88.6(8) . . ?
O2 U2 N3 69.2(6) . . ?
O1 U2 N3 106.3(6) . . ?
N4 U2 N3 175.6(7) 1_455 . ?
O7 U2 O16 90.3(7) . . ?
O8 U2 O16 87.3(8) . . ?
O2 U2 O16 173.4(6) . . ?
O1 U2 O16 136.3(6) . . ?
N4 U2 O16 67.0(7) 1_455 . ?
N3 U2 O16 117.4(7) . . ?
O7 U2 O18 87.3(7) . . ?
O8 U2 O18 89.1(7) . . ?
O2 U2 O18 136.7(5) . . ?
O1 U2 O18 173.4(5) . . ?
N4 U2 O18 116.8(7) 1_455 . ?
N3 U2 O18 67.6(7) . . ?
O16 U2 O18 49.9(6) . . ?
O7 U2 N13 90.2(8) . . ?
O8 U2 N13 86.5(8) . . ?
O2 U2 N13 162.8(6) . . ?
O1 U2 N13 160.1(6) . . ?
N4 U2 N13 90.8(7) 1_455 . ?
N3 U2 N13 93.6(7) . . ?
O16 U2 N13 23.8(6) . . ?
O18 U2 N13 26.2(6) . . ?
O7 U2 U1 111.4(6) . . ?
O8 U2 U1 71.9(5) . . ?
O2 U2 U1 28.2(4) . . ?
O1 U2 U1 28.0(4) . . ?
N4 U2 U1 88.1(5) 1_455 . ?
N3 U2 U1 87.8(5) . . ?
O16 U2 U1 147.2(5) . . ?
O18 U2 U1 149.5(4) . . ?
N13 U2 U1 158.3(5) . . ?
O10 U3 O9 175.7(8) . . ?
O10 U3 O3 91.5(8) . . ?
O9 U3 O3 91.9(7) . . ?
O10 U3 O4 93.4(7) . . ?
O9 U3 O4 91.0(7) . . ?
O3 U3 O4 37.2(5) . . ?
O10 U3 N6 90.9(8) . . ?
O9 U3 N6 90.8(8) . . ?
O3 U3 N6 105.8(6) . . ?
O4 U3 N6 68.6(6) . . ?
O10 U3 N5 89.1(8) . 1_455 ?
O9 U3 N5 89.5(8) . 1_455 ?
O3 U3 N5 69.1(6) . 1_455 ?
O4 U3 N5 106.3(6) . 1_455 ?
N6 U3 N5 174.9(7) . 1_455 ?
O10 U3 O19 89.0(7) . . ?
O9 U3 O19 86.7(7) . . ?
O3 U3 O19 136.4(5) . . ?
O4 U3 O19 173.2(6) . . ?
N6 U3 O19 117.7(7) . . ?
N5 U3 O19 67.4(7) 1_455 . ?
O10 U3 O21 88.2(8) . . ?
O9 U3 O21 88.7(8) . . ?
O3 U3 O21 173.3(6) . . ?
O4 U3 O21 136.1(6) . . ?
N6 U3 O21 67.5(7) . . ?
N5 U3 O21 117.6(7) 1_455 . ?
O19 U3 O21 50.2(6) . . ?
O10 U3 N15 88.4(8) . . ?
O9 U3 N15 87.5(8) . . ?
O3 U3 N15 161.0(6) . . ?
O4 U3 N15 161.7(6) . . ?
N6 U3 N15 93.2(7) . . ?
N5 U3 N15 91.9(7) 1_455 . ?
O19 U3 N15 24.6(6) . . ?
O21 U3 N15 25.6(6) . . ?
O10 U3 U4 72.5(6) . . ?
O9 U3 U4 111.5(6) . . ?
O3 U3 U4 26.7(4) . . ?
O4 U3 U4 27.5(4) . . ?
N6 U3 U4 87.3(5) . . ?
N5 U3 U4 87.9(5) 1_455 . ?
O19 U3 U4 149.5(4) . . ?
O21 U3 U4 148.2(4) . . ?
N15 U3 U4 161.0(5) . . ?
O11 U4 O12 175.9(9) . . ?
O11 U4 O3 89.3(7) . . ?
O12 U4 O3 94.8(7) . . ?
O11 U4 O4 88.5(7) . . ?
O12 U4 O4 95.0(8) . . ?
O3 U4 O4 36.9(5) . . ?
O11 U4 C7 88.2(8) . . ?
O12 U4 C7 91.2(8) . . ?
O3 U4 C7 105.6(7) . . ?
O4 U4 C7 68.7(7) . . ?
O11 U4 O24 88.6(8) . . ?
O12 U4 O24 87.4(8) . . ?
O3 U4 O24 172.4(6) . . ?
O4 U4 O24 135.7(6) . . ?
C7 U4 O24 67.1(8) . . ?
O11 U4 O22 83.6(8) . . ?
O12 U4 O22 93.1(8) . . ?
O3 U4 O22 136.5(6) . . ?
O4 U4 O22 170.0(7) . . ?
C7 U4 O22 116.9(7) . . ?
O24 U4 O22 50.4(6) . . ?
O11 U4 N8 90.7(8) . 1_455 ?
O12 U4 N8 90.2(8) . 1_455 ?
O3 U4 N8 70.2(6) . 1_455 ?
O4 U4 N8 107.1(6) . 1_455 ?
C7 U4 N8 175.6(8) . 1_455 ?
O24 U4 N8 117.1(7) . 1_455 ?
O22 U4 N8 67.1(6) . 1_455 ?
O11 U4 N16 85.4(8) . . ?
O12 U4 N16 90.5(8) . . ?
O3 U4 N16 161.6(6) . . ?
O4 U4 N16 159.9(6) . . ?
C7 U4 N16 91.9(8) . . ?
O24 U4 N16 25.1(6) . . ?
O22 U4 N16 25.2(6) . . ?
N8 U4 N16 92.2(7) 1_455 . ?
O11 U4 U3 108.7(6) . . ?
O12 U4 U3 75.4(6) . . ?
O3 U4 U3 26.4(4) . . ?
O4 U4 U3 27.3(4) . . ?
C7 U4 U3 88.1(6) . . ?
O24 U4 U3 149.6(5) . . ?
O22 U4 U3 153.0(5) . . ?
N8 U4 U3 88.2(5) 1_455 . ?
N16 U4 U3 165.9(5) . . ?
C1 Au1 C2 174.3(10) . . ?
C1 Au1 Au2 87.4(7) . . ?
C2 Au1 Au2 97.6(8) . . ?
C3 Au2 C4 175.3(11) . . ?
C3 Au2 Au1 95.8(8) . . ?
C4 Au2 Au1 88.8(8) . . ?
C6 Au3 C5 174.4(12) . . ?
C6 Au3 Au4 91.1(8) . . ?
C5 Au3 Au4 94.4(9) . . ?
C8 Au4 N7 175.3(12) . . ?
C8 Au4 Au3 90.6(8) . . ?
N7 Au4 Au3 94.1(8) . . ?
O2 O1 U1 72.2(9) . . ?
O2 O1 U2 70.9(9) . . ?
U1 O1 U2 123.9(7) . . ?
O1 O2 U2 72.0(8) . . ?
O1 O2 U1 70.8(9) . . ?
U2 O2 U1 123.8(7) . . ?
O4 O3 U3 72.1(9) . . ?
O4 O3 U4 72.1(9) . . ?
U3 O3 U4 126.9(7) . . ?
O3 O4 U3 70.6(9) . . ?
O3 O4 U4 71.0(9) . . ?
U3 O4 U4 125.2(7) . . ?
N14 O13 U1 97.5(14) . . ?
N14 O15 U1 97.8(13) . . ?
N13 O16 U2 98.6(16) . . ?
N13 O18 U2 95.2(15) . . ?
N15 O19 U3 98.3(15) . . ?
N15 O21 U3 96.4(14) . . ?
N16 O22 U4 97.7(15) . . ?
N16 O24 U4 98.8(16) . . ?
C1 N1 U1 176(2) . . ?
C2 N2 U1 170(2) . 1_655 ?
C3 N3 U2 171(3) . . ?
C4 N4 U2 171(2) . 1_655 ?
C5 N5 U3 176(2) . 1_655 ?
C6 N6 U3 179(3) . . ?
C7 N7 Au4 178(3) . . ?
C8 N8 U4 176(2) . 1_655 ?
C34 N9 C26 106.7(19) . . ?
C34 N9 C30 112.4(19) . . ?
C26 N9 C30 107.2(18) . . ?
C34 N9 C23 111.1(19) . . ?
C26 N9 C23 112.0(19) . . ?
C30 N9 C23 107.4(18) . . ?
C81 N10 C69 110(2) . . ?
C81 N10 C73 106.0(19) . . ?
C69 N10 C73 113(2) . . ?
C81 N10 C77 111(2) . . ?
C69 N10 C77 106.4(19) . . ?
C73 N10 C77 111(2) . . ?
C58 N11 C01M 107(2) . . ?
C58 N11 C62 112(2) . . ?
C01M N11 C62 112(2) . . ?
C58 N11 C54 111(2) . . ?
C01M N11 C54 111(2) . . ?
C62 N11 C54 104(2) . . ?
C42 N12 C46 112(2) . . ?
C42 N12 C50 109(2) . . ?
C46 N12 C50 111(2) . . ?
C42 N12 C38 110(2) . . ?
C46 N12 C38 106(2) . . ?
C50 N12 C38 110(2) . . ?
O17 N13 O16 124(3) . . ?
O17 N13 O18 120(3) . . ?
O16 N13 O18 116(2) . . ?
O17 N13 U2 177(3) . . ?
O16 N13 U2 57.6(14) . . ?
O18 N13 U2 58.6(12) . . ?
O14 N14 O13 125(2) . . ?
O14 N14 O15 121(2) . . ?
O13 N14 O15 115(2) . . ?
O14 N14 U1 177(2) . . ?
O13 N14 U1 57.8(13) . . ?
O15 N14 U1 57.0(12) . . ?
O20 N15 O19 124(2) . . ?
O20 N15 O21 121(2) . . ?
O19 N15 O21 115(2) . . ?
O20 N15 U3 178(2) . . ?
O19 N15 U3 57.1(13) . . ?
O21 N15 U3 57.9(12) . . ?
O23 N16 O24 125(3) . . ?
O23 N16 O22 122(3) . . ?
O24 N16 O22 113(2) . . ?
O23 N16 U4 177(2) . . ?
O24 N16 U4 56.0(13) . . ?
O22 N16 U4 57.0(13) . . ?
N1 C1 Au1 176(2) . . ?
N2 C2 Au1 176(2) . . ?
C66 C01M N11 118(3) . . ?
C66 C01M H01C 107.8 . . ?
N11 C01M H01C 107.8 . . ?
C66 C01M H01D 107.8 . . ?
N11 C01M H01D 107.8 . . ?
H01C C01M H01D 107.2 . . ?
C24 C01V C25 112(3) . . ?
C24 C01V H01A 109.2 . . ?
C25 C01V H01A 109.2 . . ?
C24 C01V H01B 109.2 . . ?
C25 C01V H01B 109.2 . . ?
H01A C01V H01B 107.9 . . ?
N3 C3 Au2 175(3) . . ?
N4 C4 Au2 177(3) . . ?
N5 C5 Au3 178(3) . . ?
N6 C6 Au3 178(3) . . ?
N7 C7 U4 173(3) . . ?
N8 C8 Au4 176(3) . . ?
N9 C23 C24 115(2) . . ?
N9 C23 H23A 108.4 . . ?
C24 C23 H23A 108.4 . . ?
N9 C23 H23B 108.4 . . ?
C24 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C01V C24 C23 109(2) . . ?
C01V C24 H24A 110.0 . . ?
C23 C24 H24A 110.0 . . ?
C01V C24 H24B 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.3 . . ?
C01V C25 H25A 109.5 . . ?
C01V C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C01V C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N9 118(2) . . ?
C27 C26 H26A 107.9 . . ?
N9 C26 H26A 107.9 . . ?
C27 C26 H26B 107.9 . . ?
N9 C26 H26B 107.9 . . ?
H26A C26 H26B 107.2 . . ?
C28 C27 C26 111(2) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 C29 112(2) . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N9 120(2) . . ?
C31 C30 H30A 107.3 . . ?
N9 C30 H30A 107.3 . . ?
C31 C30 H30B 107.3 . . ?
N9 C30 H30B 107.3 . . ?
H30A C30 H30B 106.9 . . ?
C30 C31 C32 113(2) . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 113(3) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
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 . . ?
C35 C34 N9 121(2) . . ?
C35 C34 H34A 107.2 . . ?
N9 C34 H34A 107.2 . . ?
C35 C34 H34B 107.2 . . ?
N9 C34 H34B 107.2 . . ?
H34A C34 H34B 106.8 . . ?
C34 C35 C36 111(3) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C37B C36 C35 125(6) . . ?
C37A C36 C35 108(4) . . ?
C37A C36 H36A 110.1 . . ?
C35 C36 H36A 110.1 . . ?
C37A C36 H36B 110.1 . . ?
C35 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C37B C36 H36C 106.1 . . ?
C35 C36 H36C 106.1 . . ?
C37B C36 H36D 106.1 . . ?
C35 C36 H36D 106.1 . . ?
H36C C36 H36D 106.3 . . ?
C36 C37A H37A 109.5 . . ?
C36 C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C36 C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C36 C37B H37D 109.5 . . ?
C36 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C39 C38 N12 114(3) . . ?
C39 C38 H38A 108.7 . . ?
N12 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
N12 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 C40 106(3) . . ?
C38 C39 H39A 110.4 . . ?
C40 C39 H39A 110.4 . . ?
C38 C39 H39B 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C39 C40 C41 110(3) . . ?
C39 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
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 . . ?
C43 C42 N12 117(3) . . ?
C43 C42 H42A 107.9 . . ?
N12 C42 H42A 107.9 . . ?
C43 C42 H42B 107.9 . . ?
N12 C42 H42B 107.9 . . ?
H42A C42 H42B 107.2 . . ?
C42 C43 C44A 120(9) . . ?
C42 C43 C44B 114(3) . . ?
C42 C43 H43A 107.3 . . ?
C44A C43 H43A 107.3 . . ?
C42 C43 H43B 107.3 . . ?
C44A C43 H43B 107.3 . . ?
H43A C43 H43B 106.9 . . ?
C42 C43 H43C 108.8 . . ?
C44B C43 H43C 108.8 . . ?
C42 C43 H43D 108.8 . . ?
C44B C43 H43D 108.8 . . ?
H43C C43 H43D 107.7 . . ?
N12 C46 C47 115(2) . . ?
N12 C46 H46A 108.5 . . ?
C47 C46 H46A 108.5 . . ?
N12 C46 H46B 108.5 . . ?
C47 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C46 C47 C48 110(3) . . ?
C46 C47 H47A 109.6 . . ?
C48 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
C48 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C49 C48 C47 112(3) . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
N12 C50 C51B 117(3) . . ?
N12 C50 C51A 113(3) . . ?
N12 C50 H50A 109.0 . . ?
C51A C50 H50A 109.0 . . ?
N12 C50 H50B 109.0 . . ?
C51A C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
N12 C50 H50C 108.1 . . ?
C51B C50 H50C 108.1 . . ?
N12 C50 H50D 108.1 . . ?
C51B C50 H50D 108.1 . . ?
H50C C50 H50D 107.3 . . ?
C54 C55 C56 109(3) . . ?
C54 C55 H55A 110.0 . . ?
C56 C55 H55A 110.0 . . ?
C54 C55 H55B 110.0 . . ?
C56 C55 H55B 110.0 . . ?
H55A C55 H55B 108.3 . . ?
C55 C56 C57 111(3) . . ?
C55 C56 H56A 109.4 . . ?
C57 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C57 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N11 C58 C59 117(3) . . ?
N11 C58 H58A 108.0 . . ?
C59 C58 H58A 108.0 . . ?
N11 C58 H58B 108.0 . . ?
C59 C58 H58B 108.0 . . ?
H58A C58 H58B 107.3 . . ?
C58 C59 C60 113(3) . . ?
C58 C59 H59A 109.0 . . ?
C60 C59 H59A 109.0 . . ?
C58 C59 H59B 109.0 . . ?
C60 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C61 C60 C59 115(3) . . ?
C61 C60 H60A 108.5 . . ?
C59 C60 H60A 108.5 . . ?
C61 C60 H60B 108.5 . . ?
C59 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 N11 116(3) . . ?
C63 C62 H62A 108.2 . . ?
N11 C62 H62A 108.2 . . ?
C63 C62 H62B 108.2 . . ?
N11 C62 H62B 108.2 . . ?
H62A C62 H62B 107.4 . . ?
C62 C63 C64 112(3) . . ?
C62 C63 H63A 109.2 . . ?
C64 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
C64 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C65 C64 C63 111(3) . . ?
C65 C64 H64A 109.4 . . ?
C63 C64 H64A 109.4 . . ?
C65 C64 H64B 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C01M 117(3) . . ?
C67 C66 H66A 108.0 . . ?
C01M C66 H66A 108.0 . . ?
C67 C66 H66B 108.0 . . ?
C01M C66 H66B 108.0 . . ?
H66A C66 H66B 107.2 . . ?
C66 C67 C68 114(3) . . ?
C66 C67 H67A 108.8 . . ?
C68 C67 H67A 108.8 . . ?
C66 C67 H67B 108.8 . . ?
C68 C67 H67B 108.8 . . ?
H67A C67 H67B 107.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N10 118(2) . . ?
C70 C69 H69A 107.7 . . ?
N10 C69 H69A 107.7 . . ?
C70 C69 H69B 107.7 . . ?
N10 C69 H69B 107.7 . . ?
H69A C69 H69B 107.1 . . ?
C71 C70 C69 114(3) . . ?
C71 C70 H70A 108.8 . . ?
C69 C70 H70A 108.8 . . ?
C71 C70 H70B 108.8 . . ?
C69 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
C70 C71 C72 116(3) . . ?
C70 C71 H71A 108.2 . . ?
C72 C71 H71A 108.2 . . ?
C70 C71 H71B 108.2 . . ?
C72 C71 H71B 108.2 . . ?
H71A C71 H71B 107.4 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N10 C73 C74 115(2) . . ?
N10 C73 H73A 108.4 . . ?
C74 C73 H73A 108.4 . . ?
N10 C73 H73B 108.4 . . ?
C74 C73 H73B 108.4 . . ?
H73A C73 H73B 107.5 . . ?
C75 C74 C73 106(2) . . ?
C75 C74 H74A 110.5 . . ?
C73 C74 H74A 110.5 . . ?
C75 C74 H74B 110.5 . . ?
C73 C74 H74B 110.5 . . ?
H74A C74 H74B 108.6 . . ?
C74 C75 C76 110(3) . . ?
C74 C75 H75A 109.6 . . ?
C76 C75 H75A 109.6 . . ?
C74 C75 H75B 109.6 . . ?
C76 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 N10 113(2) . . ?
C78 C77 H77A 108.9 . . ?
N10 C77 H77A 108.9 . . ?
C78 C77 H77B 108.9 . . ?
N10 C77 H77B 108.9 . . ?
H77A C77 H77B 107.8 . . ?
C79 C78 C77 108(3) . . ?
C79 C78 H78A 110.2 . . ?
C77 C78 H78A 110.2 . . ?
C79 C78 H78B 110.2 . . ?
C77 C78 H78B 110.2 . . ?
H78A C78 H78B 108.5 . . ?
C80 C79 C78 111(3) . . ?
C80 C79 H79A 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 108.1 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N10 C81 C82 118(2) . . ?
N10 C81 H81A 107.7 . . ?
C82 C81 H81A 107.7 . . ?
N10 C81 H81B 107.7 . . ?
C82 C81 H81B 107.7 . . ?
H81A C81 H81B 107.1 . . ?
C83 C82 C81 112(3) . . ?
C83 C82 H82A 109.3 . . ?
C81 C82 H82A 109.3 . . ?
C83 C82 H82B 109.3 . . ?
C81 C82 H82B 109.3 . . ?
H82A C82 H82B 108.0 . . ?
C84 C83 C82 111(3) . . ?
C84 C83 H83A 109.5 . . ?
C82 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 108.1 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C55 C54 N11 116(3) . . ?
C55 C54 H54A 108.4 . . ?
N11 C54 H54A 108.4 . . ?
C55 C54 H54B 108.4 . . ?
N11 C54 H54B 108.4 . . ?
H54A C54 H54B 107.4 . . ?
C43 C44A C45A 116(2) . . ?
C43 C44A H44A 108.4 . . ?
C45A C44A H44A 108.4 . . ?
C43 C44A H44B 108.4 . . ?
C45A C44A H44B 108.4 . . ?
H44A C44A H44B 107.4 . . ?
C44A C45A H45A 109.5 . . ?
C44A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C44A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45B C44B C43 114(2) . . ?
C45B C44B H44C 108.6 . . ?
C43 C44B H44C 108.6 . . ?
C45B C44B H44D 108.6 . . ?
C43 C44B H44D 108.6 . . ?
H44C C44B H44D 107.6 . . ?
C44B C45B H45D 109.5 . . ?
C44B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C44B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C52A C51A C50 104(8) . . ?
C52A C51A H51A 111.0 . . ?
C50 C51A H51A 111.0 . . ?
C52A C51A H51B 111.0 . . ?
C50 C51A H51B 111.0 . . ?
H51A C51A H51B 109.0 . . ?
C51A C52A C53A 112(6) . . ?
C51A C52A H52A 109.3 . . ?
C53A C52A H52A 109.3 . . ?
C51A C52A H52B 109.3 . . ?
C53A C52A H52B 109.3 . . ?
H52A C52A H52B 107.9 . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52B C51B C50 116(7) . . ?
C52B C51B H51C 108.3 . . ?
C50 C51B H51C 108.3 . . ?
C52B C51B H51D 108.3 . . ?
C50 C51B H51D 108.3 . . ?
H51C C51B H51D 107.4 . . ?
C53B C52B C51B 115(3) . . ?
C53B C52B H52C 108.6 . . ?
C51B C52B H52C 108.6 . . ?
C53B C52B H52D 108.6 . . ?
C51B C52B H52D 108.6 . . ?
H52C C52B H52D 107.6 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 O2 U2 -137.0(6) . . . . ?
U2 O1 O2 U1 137.0(6) . . . . ?
U4 O3 O4 U3 140.1(6) . . . . ?
U3 O3 O4 U4 -140.1(6) . . . . ?
U2 O16 N13 O17 -177(3) . . . . ?
U2 O16 N13 O18 6(3) . . . . ?
U2 O18 N13 O17 177(3) . . . . ?
U2 O18 N13 O16 -6(3) . . . . ?
U1 O13 N14 O14 178(3) . . . . ?
U1 O13 N14 O15 -2(2) . . . . ?
U1 O15 N14 O14 -178(2) . . . . ?
U1 O15 N14 O13 2(2) . . . . ?
U3 O19 N15 O20 178(3) . . . . ?
U3 O19 N15 O21 0(3) . . . . ?
U3 O21 N15 O20 -179(3) . . . . ?
U3 O21 N15 O19 0(3) . . . . ?
U4 O24 N16 O23 177(3) . . . . ?
U4 O24 N16 O22 1(3) . . . . ?
U4 O22 N16 O23 -177(3) . . . . ?
U4 O22 N16 O24 -1(3) . . . . ?
C58 N11 C01M C66 -179(3) . . . . ?
C62 N11 C01M C66 58(3) . . . . ?
C54 N11 C01M C66 -58(3) . . . . ?
C34 N9 C23 C24 -63(3) . . . . ?
C26 N9 C23 C24 56(3) . . . . ?
C30 N9 C23 C24 174(2) . . . . ?
C25 C01V C24 C23 180(2) . . . . ?
N9 C23 C24 C01V -180(2) . . . . ?
C34 N9 C26 C27 165(2) . . . . ?
C30 N9 C26 C27 -74(2) . . . . ?
C23 N9 C26 C27 43(3) . . . . ?
N9 C26 C27 C28 -179(2) . . . . ?
C26 C27 C28 C29 166(2) . . . . ?
C34 N9 C30 C31 -82(3) . . . . ?
C26 N9 C30 C31 161(2) . . . . ?
C23 N9 C30 C31 40(3) . . . . ?
N9 C30 C31 C32 176(2) . . . . ?
C30 C31 C32 C33 172(3) . . . . ?
C26 N9 C34 C35 -176(2) . . . . ?
C30 N9 C34 C35 67(3) . . . . ?
C23 N9 C34 C35 -54(3) . . . . ?
N9 C34 C35 C36 177(2) . . . . ?
C34 C35 C36 C37B -64(10) . . . . ?
C34 C35 C36 C37A 170(4) . . . . ?
C42 N12 C38 C39 -58(3) . . . . ?
C46 N12 C38 C39 -179(3) . . . . ?
C50 N12 C38 C39 62(3) . . . . ?
N12 C38 C39 C40 -165(3) . . . . ?
C38 C39 C40 C41 -178(3) . . . . ?
C46 N12 C42 C43 54(4) . . . . ?
C50 N12 C42 C43 177(3) . . . . ?
C38 N12 C42 C43 -62(4) . . . . ?
N12 C42 C43 C44A -133(8) . . . . ?
N12 C42 C43 C44B 178(4) . . . . ?
C42 N12 C46 C47 58(4) . . . . ?
C50 N12 C46 C47 -64(3) . . . . ?
C38 N12 C46 C47 177(3) . . . . ?
N12 C46 C47 C48 178(3) . . . . ?
C46 C47 C48 C49 -180(3) . . . . ?
C42 N12 C50 C51B -163(4) . . . . ?
C46 N12 C50 C51B -39(4) . . . . ?
C38 N12 C50 C51B 77(4) . . . . ?
C42 N12 C50 C51A 162(4) . . . . ?
C46 N12 C50 C51A -74(4) . . . . ?
C38 N12 C50 C51A 42(4) . . . . ?
C54 C55 C56 C57 177(3) . . . . ?
C01M N11 C58 C59 -180(2) . . . . ?
C62 N11 C58 C59 -57(3) . . . . ?
C54 N11 C58 C59 59(3) . . . . ?
N11 C58 C59 C60 179(3) . . . . ?
C58 C59 C60 C61 -65(4) . . . . ?
C58 N11 C62 C63 -64(3) . . . . ?
C01M N11 C62 C63 56(3) . . . . ?
C54 N11 C62 C63 176(3) . . . . ?
N11 C62 C63 C64 -170(2) . . . . ?
C62 C63 C64 C65 -174(3) . . . . ?
N11 C01M C66 C67 -173(3) . . . . ?
C01M C66 C67 C68 68(4) . . . . ?
C81 N10 C69 C70 51(3) . . . . ?
C73 N10 C69 C70 -67(3) . . . . ?
C77 N10 C69 C70 172(2) . . . . ?
N10 C69 C70 C71 173(3) . . . . ?
C69 C70 C71 C72 170(3) . . . . ?
C81 N10 C73 C74 179(2) . . . . ?
C69 N10 C73 C74 -62(3) . . . . ?
C77 N10 C73 C74 58(3) . . . . ?
N10 C73 C74 C75 -175(2) . . . . ?
C73 C74 C75 C76 -179(3) . . . . ?
C81 N10 C77 C78 -69(3) . . . . ?
C69 N10 C77 C78 172(2) . . . . ?
C73 N10 C77 C78 49(3) . . . . ?
N10 C77 C78 C79 160(2) . . . . ?
C77 C78 C79 C80 -84(3) . . . . ?
C69 N10 C81 C82 58(3) . . . . ?
C73 N10 C81 C82 179(3) . . . . ?
C77 N10 C81 C82 -60(3) . . . . ?
N10 C81 C82 C83 176(3) . . . . ?
C81 C82 C83 C84 178(3) . . . . ?
C56 C55 C54 N11 179(2) . . . . ?
C58 N11 C54 C55 59(3) . . . . ?
C01M N11 C54 C55 -60(3) . . . . ?
C62 N11 C54 C55 180(3) . . . . ?
C42 C43 C44A C45A -114(18) . . . . ?
C42 C43 C44B C45B 170(5) . . . . ?
N12 C50 C51A C52A 166(6) . . . . ?
C50 C51A C52A C53A -74(13) . . . . ?
N12 C50 C51B C52B -157(5) . . . . ?
C50 C51B C52B C53B 61(15) . . . . ?
U3 O3 O4 U4 -140.1(6) . . . . ?

_refine_diff_density_max         3.963
_refine_diff_density_min         -2.121
_refine_diff_density_rms         0.305


# start Validation Reply Form
_vrf_PLAT029_PeroxoEtOH          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.865 Note  
RESPONSE: The data for this structure is twinned and of poor quality and
	intensity. 
However, 
	the structure is of sufficient quality to confirm the connectivity, 
	the Au-Au distances, and to confirm the identity of the peroxo bond.
;
_vrf_PLAT342_PeroxoEtOH          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04476 Ang.  
RESPONSE: The data for this structure is twinned and of poor quality and
	intensity. 
However, 
	the structure is of sufficient quality to confirm the connectivity, 
	the Au-Au distances, and to confirm the identity of the peroxo bond.
;
_vrf_PLAT911_PeroxoEtOH          
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600       2640 Report
RESPONSE: The data for this structure is twinned and of poor quality and
	intensity. 
However, 
	the structure is of sufficient quality to confirm the connectivity, 
	the Au-Au distances, and to confirm the identity of the peroxo bond.
;
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PeroxoMeOH
_database_code_depnum_ccdc_archive 'CCDC 1538016'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT241_PeroxoMeOH          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C17 Check 
RESPONSE: C17 is at the end of a long, disordered, alkyl chain. 
Attempts to model any disorder on C17 itself have been unsuccessful. 
Therefore a large ellipsoid is to be expected, 
  due to the large amount of flexibility in the alkyl chain, 
  and the fact it may be occupying two nearly identical positions, 
  one in each domain. 
Additionally, C17's neighbour has been modeled with disorder, 
  resulting in two atoms with smaller amounts of Ueq, 
  further explaining the difference between C17 and its neighbour. 
;
_vrf_PLAT342_PeroxoMeOH          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02335 Ang.  
RESPONSE: Crystals of this material have been run  
  on both Cu and Mo sources, at both 150 K and room temperature. 
This was the best data that has been acquired to date. 
All the C-C bonds are in the counterion's alkyl chains, 
  and are not of chemical or crystallographic interest.
;
_vrf_PLAT973_PeroxoMeOH          
;
PROBLEM: Check Calcd Positive Residual Density on      U2       1.64 eA-3  
RESPONSE: This is typical of very heavy atom structures.
;
# end Validation Reply Form


_audit_creation_date             2016-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   11.1927(18)
_cell_length_b                   32.757(6)
_cell_length_c                   14.629(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.481(4)
_cell_angle_gamma                90
_cell_volume                     5347.2(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9273
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.588
_cell_measurement_theta_min      2.208
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_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_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7441
_reflns_number_total             13816
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      0.987
_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
_refine_special_details          ', Twin'
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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_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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_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'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PPNchain12
_database_code_depnum_ccdc_archive 'CCDC 1538020'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;
_audit_creation_date             2016-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Au C2 N4 O8 U, C36 H30 N P2'
_chemical_formula_sum            'C38 H30 Au N5 O8 P2 U'
_chemical_formula_weight         1181.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2421(3)
_cell_length_b                   10.8293(3)
_cell_length_c                   11.1451(2)
_cell_angle_alpha                100.608(2)
_cell_angle_beta                 90.338(2)
_cell_angle_gamma                114.663(2)
_cell_volume                     992.10(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5930
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      69.52
_cell_measurement_theta_min      4.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.493
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1455 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.7655.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'dull yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             558
_exptl_crystal_preparation       
'Slow evaporation from acetone: Acetone all evaporated.'
_exptl_crystal_recrystallization_method 
'Slow evaporation from acetone: Acetone all evaporated.'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15618
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.385
_diffrn_reflns_theta_max         67.385
_diffrn_reflns_theta_min         4.053
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   
'Microfocus sealed X-ray tub fitted with HELIOS multilayer optics'
_diffrn_special_details          
;
296.15 is a placeholder; 
That means the thermostat was off, and the room was probably closer to 16-19 C, 
but was not measured.'
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2484
_reflns_number_total             3487
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+1.7454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          
'Unit cell redetermined from solution images, so temperature is the same.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C8, C9, C10, C11, C12, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, O3, O4, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Au1, C1, N1, U1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.0000 0.0000 0.5000 0.04425(15) Uani 1 2 d S TU P . .
Au1 Au 0.0000 0.0000 1.0000 0.05222(17) Uani 1 2 d S TU P . .
P1 P 1.1086(2) 0.5257(2) 0.11683(17) 0.0392(5) Uani 1 1 d . . . . .
O1 O 0.0996(8) -0.1065(6) 0.4677(5) 0.0644(17) Uani 1 1 d . . . . .
C1 C 0.0225(12) 0.0019(9) 0.8235(7) 0.060(2) Uani 1 1 d . U . . .
N1 N 0.0312(9) 0.0032(8) 0.7240(5) 0.064(2) Uani 1 1 d . U . . .
C3 C 0.9363(10) 0.3301(9) 0.2501(8) 0.054(2) Uani 1 1 d . . . . .
H3 H 0.9703 0.2713 0.1989 0.065 Uiso 1 1 calc R . . . .
N3 N 1.0000 0.5000 0.0000 0.059(3) Uani 1 2 d S T P . .
O3 O 0.4417(10) 0.3393(10) 0.5318(8) 0.111(3) Uani 1 1 d . U . . .
O2 O 0.2503(8) 0.1894(7) 0.6149(6) 0.0769(19) Uani 1 1 d . U . . .
C2 C 0.9919(9) 0.4675(7) 0.2398(6) 0.0411(19) Uani 1 1 d . . . . .
N2 N 0.3117(11) 0.2425(10) 0.5253(8) 0.075(2) Uani 1 1 d . U . . .
O4 O 0.2228(8) 0.1883(7) 0.4254(6) 0.0762(18) Uani 1 1 d . U . . .
C4 C 0.8318(11) 0.2795(12) 0.3347(10) 0.074(3) Uani 1 1 d . . . . .
H4 H 0.7927 0.1865 0.3394 0.089 Uiso 1 1 calc R . . . .
C5 C 0.7853(12) 0.3675(13) 0.4123(9) 0.075(3) Uani 1 1 d . . . . .
H5 H 0.7157 0.3336 0.4705 0.090 Uiso 1 1 calc R . . . .
C7 C 0.9447(10) 0.5565(9) 0.3190(7) 0.054(2) Uani 1 1 d . . . . .
H7 H 0.9823 0.6496 0.3145 0.064 Uiso 1 1 calc R . . . .
C6 C 0.8387(13) 0.5023(12) 0.4058(9) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.8053 0.5599 0.4591 0.089 Uiso 1 1 calc R . . . .
C9 C 1.3524(12) 0.7581(10) 0.2622(9) 0.073(3) Uani 1 1 d . U . . .
H9 H 1.3636 0.6964 0.3054 0.087 Uiso 1 1 calc R . . . .
C8 C 1.2370(10) 0.7092(8) 0.1641(8) 0.0495(19) Uani 1 1 d . U . . .
C10 C 1.4497(14) 0.8965(11) 0.2957(13) 0.098(4) Uani 1 1 d . U . . .
H10 H 1.5291 0.9287 0.3602 0.117 Uiso 1 1 calc R . . . .
C11 C 1.4307(14) 0.9863(12) 0.2354(14) 0.111(4) Uani 1 1 d . U . . .
H11 H 1.4928 1.0811 0.2621 0.134 Uiso 1 1 calc R . . . .
C12 C 1.3242(15) 0.9415(11) 0.1378(15) 0.125(5) Uani 1 1 d . U . . .
H12 H 1.3159 1.0049 0.0953 0.150 Uiso 1 1 calc R . . . .
C13 C 1.2252(13) 0.8003(11) 0.0993(13) 0.097(4) Uani 1 1 d . U . . .
H13 H 1.1523 0.7688 0.0304 0.116 Uiso 1 1 calc R . . . .
C14 C 1.2333(9) 0.4338(7) 0.0910(7) 0.0405(17) Uani 1 1 d . . . . .
C15 C 1.3086(11) 0.4124(9) 0.1896(8) 0.062(2) Uani 1 1 d . . . . .
H15 H 1.2935 0.4439 0.2698 0.074 Uiso 1 1 calc R . . . .
C16 C 1.4050(12) 0.3443(10) 0.1662(11) 0.074(3) Uani 1 1 d . . . . .
H16 H 1.4549 0.3291 0.2310 0.089 Uiso 1 1 calc R . . . .
C17 C 1.4282(11) 0.2987(10) 0.0481(12) 0.072(3) Uani 1 1 d . . . . .
H17 H 1.4956 0.2545 0.0333 0.086 Uiso 1 1 calc R . . . .
C18 C 1.3549(12) 0.3173(9) -0.0458(10) 0.070(3) Uani 1 1 d . . . . .
H18 H 1.3708 0.2845 -0.1255 0.084 Uiso 1 1 calc R . . . .
C19 C 1.2559(10) 0.3840(8) -0.0273(8) 0.054(2) Uani 1 1 d . . . . .
H19 H 1.2049 0.3955 -0.0937 0.065 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.745(6) 2_556 ?
U1 O1 1.745(6) . ?
U1 N1 2.503(6) 2_556 ?
U1 N1 2.503(6) . ?
U1 O2 2.497(7) 2_556 ?
U1 O2 2.497(7) . ?
U1 N2 2.946(10) . ?
U1 N2 2.946(10) 2_556 ?
U1 O4 2.496(6) . ?
U1 O4 2.496(6) 2_556 ?
Au1 C1 1.983(8) 2_557 ?
Au1 C1 1.983(8) . ?
P1 N3 1.549(2) . ?
P1 C2 1.791(7) . ?
P1 C8 1.809(8) . ?
P1 C14 1.805(7) . ?
C1 N1 1.115(10) . ?
C3 H3 0.9300 . ?
C3 C2 1.384(10) . ?
C3 C4 1.372(12) . ?
N3 P1 1.549(2) 2_765 ?
O3 N2 1.212(11) . ?
O2 N2 1.263(10) . ?
C2 C7 1.393(10) . ?
N2 O4 1.267(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.348(14) . ?
C7 H7 0.9300 . ?
C7 C6 1.407(12) . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.385(12) . ?
C9 C10 1.363(13) . ?
C8 C13 1.363(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.346(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.334(17) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.401(11) . ?
C14 C19 1.381(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.334(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(12) . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 180.0(2) 2_556 . ?
O1 U1 N1 89.6(2) 2_556 . ?
O1 U1 N1 90.4(2) . . ?
O1 U1 N1 89.6(2) . 2_556 ?
O1 U1 N1 90.4(2) 2_556 2_556 ?
O1 U1 O2 89.5(3) 2_556 2_556 ?
O1 U1 O2 89.5(3) . . ?
O1 U1 O2 90.5(3) . 2_556 ?
O1 U1 O2 90.5(3) 2_556 . ?
O1 U1 N2 91.5(3) . 2_556 ?
O1 U1 N2 88.5(3) . . ?
O1 U1 N2 91.5(3) 2_556 . ?
O1 U1 N2 88.5(3) 2_556 2_556 ?
O1 U1 O4 90.3(3) 2_556 . ?
O1 U1 O4 90.3(3) . 2_556 ?
O1 U1 O4 89.7(3) 2_556 2_556 ?
O1 U1 O4 89.7(3) . . ?
N1 U1 N1 180.0 . 2_556 ?
N1 U1 N2 90.1(2) 2_556 . ?
N1 U1 N2 89.9(2) . . ?
N1 U1 N2 90.1(2) . 2_556 ?
N1 U1 N2 89.9(2) 2_556 2_556 ?
O2 U1 N1 115.3(2) 2_556 . ?
O2 U1 N1 64.7(2) . . ?
O2 U1 N1 64.7(2) 2_556 2_556 ?
O2 U1 N1 115.3(2) . 2_556 ?
O2 U1 O2 180.0 2_556 . ?
O2 U1 N2 25.2(2) 2_556 2_556 ?
O2 U1 N2 154.8(2) 2_556 . ?
O2 U1 N2 154.8(2) . 2_556 ?
O2 U1 N2 25.2(2) . . ?
N2 U1 N2 180.0 2_556 . ?
O4 U1 N1 115.1(2) . . ?
O4 U1 N1 64.9(2) 2_556 . ?
O4 U1 N1 64.9(2) . 2_556 ?
O4 U1 N1 115.1(2) 2_556 2_556 ?
O4 U1 O2 50.3(2) . . ?
O4 U1 O2 129.7(2) 2_556 . ?
O4 U1 O2 129.7(2) . 2_556 ?
O4 U1 O2 50.3(2) 2_556 2_556 ?
O4 U1 N2 154.8(2) 2_556 . ?
O4 U1 N2 25.2(2) . . ?
O4 U1 N2 25.2(2) 2_556 2_556 ?
O4 U1 N2 154.8(2) . 2_556 ?
O4 U1 O4 180.0 . 2_556 ?
C1 Au1 C1 180.0 2_557 . ?
N3 P1 C2 111.1(3) . . ?
N3 P1 C8 109.7(3) . . ?
N3 P1 C14 111.7(3) . . ?
C2 P1 C8 108.9(4) . . ?
C2 P1 C14 107.1(3) . . ?
C14 P1 C8 108.3(3) . . ?
N1 C1 Au1 178.1(9) . . ?
C1 N1 U1 169.8(8) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.9(9) . . ?
P1 N3 P1 180.0 . 2_765 ?
N2 O2 U1 97.7(6) . . ?
C3 C2 P1 119.9(6) . . ?
C3 C2 C7 119.5(7) . . ?
C7 C2 P1 120.3(6) . . ?
O3 N2 U1 177.3(8) . . ?
O3 N2 O2 124.6(10) . . ?
O3 N2 O4 121.3(9) . . ?
O2 N2 U1 57.1(5) . . ?
O2 N2 O4 114.1(9) . . ?
O4 N2 U1 57.1(5) . . ?
N2 O4 U1 97.7(6) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(10) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(9) . . ?
C6 C5 H5 119.4 . . ?
C2 C7 H7 120.8 . . ?
C2 C7 C6 118.4(9) . . ?
C6 C7 H7 120.8 . . ?
C5 C6 C7 120.6(9) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.2(10) . . ?
C9 C8 P1 120.9(7) . . ?
C13 C8 P1 119.9(8) . . ?
C13 C8 C9 119.2(9) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(12) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(11) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(11) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.0(11) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 P1 120.9(6) . . ?
C19 C14 P1 119.9(6) . . ?
C19 C14 C15 119.2(7) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(9) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(10) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(9) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(9) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 H19 120.3 . . ?
C18 C19 C14 119.3(9) . . ?
C18 C19 H19 120.3 . . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O2 N2 O3 -177.5(9) . . . . ?
U1 O2 N2 O4 4.5(9) . . . . ?
P1 C2 C7 C6 173.1(7) . . . . ?
P1 C8 C13 C12 179.4(10) . . . . ?
P1 C14 C15 C16 -178.8(7) . . . . ?
P1 C14 C19 C18 178.3(6) . . . . ?
C3 C2 C7 C6 -1.2(13) . . . . ?
C3 C4 C5 C6 1.0(16) . . . . ?
N3 P1 C2 C3 85.8(6) . . . . ?
N3 P1 C2 C7 -88.6(7) . . . . ?
N3 P1 C8 C9 -176.0(7) . . . . ?
N3 P1 C8 C13 1.1(9) . . . . ?
N3 P1 C14 C15 -163.1(6) . . . . ?
N3 P1 C14 C19 17.1(7) . . . . ?
O3 N2 O4 U1 177.5(9) . . . . ?
O2 N2 O4 U1 -4.5(9) . . . . ?
C2 P1 C8 C9 62.2(8) . . . . ?
C2 P1 C8 C13 -120.7(9) . . . . ?
C2 P1 C14 C15 -41.4(8) . . . . ?
C2 P1 C14 C19 138.9(6) . . . . ?
C2 C3 C4 C5 -1.8(14) . . . . ?
C2 C7 C6 C5 0.4(15) . . . . ?
C4 C3 C2 P1 -172.4(7) . . . . ?
C4 C3 C2 C7 1.9(13) . . . . ?
C4 C5 C6 C7 -0.3(16) . . . . ?
C9 C8 C13 C12 -3.4(17) . . . . ?
C9 C10 C11 C12 -4(2) . . . . ?
C8 P1 C2 C3 -153.4(6) . . . . ?
C8 P1 C2 C7 32.3(8) . . . . ?
C8 P1 C14 C15 76.0(8) . . . . ?
C8 P1 C14 C19 -103.8(7) . . . . ?
C8 C9 C10 C11 1.8(19) . . . . ?
C10 C9 C8 P1 179.1(9) . . . . ?
C10 C9 C8 C13 2.0(16) . . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C11 C12 C13 C8 1(2) . . . . ?
C14 P1 C2 C3 -36.4(7) . . . . ?
C14 P1 C2 C7 149.2(7) . . . . ?
C14 P1 C8 C9 -53.9(8) . . . . ?
C14 P1 C8 C13 123.2(9) . . . . ?
C14 C15 C16 C17 0.5(15) . . . . ?
C15 C14 C19 C18 -1.5(12) . . . . ?
C15 C16 C17 C18 -1.4(16) . . . . ?
C16 C17 C18 C19 0.9(15) . . . . ?
C17 C18 C19 C14 0.6(13) . . . . ?
C19 C14 C15 C16 1.0(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_completion    2015-09-17
_olex2_date_sample_data_collection 2015-09-16
_olex2_date_sample_submission    2015-09-16
_olex2_exptl_crystal_mounting_method 
'MiTeGen dual-thickness MicroMount using parabar oil'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PPNmol
_database_code_depnum_ccdc_archive 'CCDC 1538021'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H30 N P2), C4 Au2 N6 O8 U'
_chemical_formula_sum            'C76 H60 Au2 N8 O8 P4 U'
_chemical_formula_weight         1969.17
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7013(6)
_cell_length_b                   13.3921(8)
_cell_length_c                   14.0367(9)
_cell_angle_alpha                113.946(3)
_cell_angle_beta                 101.917(3)
_cell_angle_gamma                93.446(3)
_cell_volume                     1775.42(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9302
_cell_measurement_temperature    149.98
_cell_measurement_theta_max      32.56
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_min   0.281
_shelx_estimated_absorpt_T_max   0.780
_exptl_absorpt_coefficient_mu    6.549
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 
0.0946 before and 0.0495 after correction. The Ratio of minimum to maximum 
transmission is 0.7858. The λ/2 correction factor is 0.00150.'
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             946
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Slow evaporation from MeCN'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_number            78011
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_min         1.641
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_total             8816
_reflns_number_gt                6976
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8816
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.030
_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)+(0.0223P)²+2.0003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0493
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C17-H17
 0.95 with sigma of 0.02
 C4-H4
 0.95 with sigma of 0.02
 C5-H5
 0.95 with sigma of 0.02
 C6-H6
 0.95 with sigma of 0.02
 C7-H7
 0.95 with sigma of 0.02
 C8-H8
 0.95 with sigma of 0.02
 C10-H10
 0.95 with sigma of 0.02
 C11-H11
 0.95 with sigma of 0.02
 H12-C12
 0.95 with sigma of 0.02
 C13-H13
 0.95 with sigma of 0.02
 C14-H14
 0.95 with sigma of 0.02
 C16-H16
 0.95 with sigma of 0.02
 C17-H17
 0.95 with sigma of 0.02
 C18-H18
 0.95 with sigma of 0.02
 C19-H19
 0.95 with sigma of 0.02
 C20-H20
 0.95 with sigma of 0.02
 C22-H22
 0.95 with sigma of 0.02
 C23-H23
 0.95 with sigma of 0.02
 C24-H24
 0.95 with sigma of 0.02
 C25-H25
 0.95 with sigma of 0.02
 C26-H26
 0.95 with sigma of 0.02
 C28-H28
 0.95 with sigma of 0.02
 C29-H29
 0.95 with sigma of 0.02
 C30-H30
 0.95 with sigma of 0.02
 C31-H31
 0.95 with sigma of 0.02
 C32-H32
 0.95 with sigma of 0.02
 C38-H38
 0.95 with sigma of 0.02
 C37-H37
 0.95 with sigma of 0.02
 C36-H36
 0.95 with sigma of 0.02
 C35-H35
 0.95 with sigma of 0.02
 C34-H34
 0.95 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

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 1.000000 0.000000 1.000000 0.02021(5) Uani 1 2 d S . P . .
Au1 Au 0.91742(2) 0.23337(2) 0.74762(2) 0.02876(5) Uani 1 1 d . . . . .
O1 O 1.0718(2) 0.12643(19) 1.11025(19) 0.0282(5) Uani 1 1 d . . . . .
P1 P 0.42321(7) 0.40561(6) 0.74067(6) 0.01537(16) Uani 1 1 d . . . . .
C1 C 0.9628(4) 0.1466(3) 0.8309(3) 0.0314(8) Uani 1 1 d . . . . .
N1 N 0.9847(3) 0.0959(3) 0.8799(3) 0.0351(7) Uani 1 1 d . . . . .
C2 C 0.8692(4) 0.3193(3) 0.6631(3) 0.0333(9) Uani 1 1 d . . . . .
O2 O 1.2059(2) -0.0742(2) 1.0325(2) 0.0316(6) Uani 1 1 d . . . . .
N2 N 0.8410(4) 0.3665(3) 0.6125(3) 0.0480(10) Uani 1 1 d . . . . .
P2 P 0.30665(7) 0.25767(6) 0.50674(6) 0.01605(16) Uani 1 1 d . . . . .
C3 C 0.5832(3) 0.4831(3) 0.7861(3) 0.0186(6) Uani 1 1 d . . . . .
O3 O 1.3632(3) -0.0684(2) 0.9570(2) 0.0399(7) Uani 1 1 d . . . . .
N3 N 1.2577(3) -0.0475(2) 0.9704(2) 0.0278(7) Uani 1 1 d . . . . .
C4 C 0.6711(3) 0.4853(3) 0.8758(3) 0.0225(7) Uani 1 1 d D . . . .
O4 O 1.1908(2) 0.0030(2) 0.9240(2) 0.0293(5) Uani 1 1 d . . . . .
H4 H 0.654(3) 0.439(2) 0.908(2) 0.019(9) Uiso 1 1 d D . . . .
N4 N 0.3695(3) 0.3624(2) 0.6153(2) 0.0198(6) Uani 1 1 d . . . . .
H5 H 0.846(3) 0.556(3) 0.978(2) 0.038(11) Uiso 1 1 d D . . . .
C5 C 0.7872(3) 0.5573(3) 0.9189(3) 0.0292(8) Uani 1 1 d D . . . .
C9 C 0.4286(3) 0.2978(2) 0.7858(2) 0.0179(6) Uani 1 1 d . . . . .
C8 C 0.6141(3) 0.5523(3) 0.7396(3) 0.0234(7) Uani 1 1 d D . . . .
H8 H 0.553(3) 0.549(3) 0.680(2) 0.028(10) Uiso 1 1 d D . . . .
C7 C 0.7304(3) 0.6246(3) 0.7837(3) 0.0283(8) Uani 1 1 d D . . . .
H7 H 0.749(3) 0.670(3) 0.751(3) 0.033(10) Uiso 1 1 d D . . . .
C6 C 0.8155(3) 0.6277(3) 0.8739(3) 0.0277(8) Uani 1 1 d D . . . .
H6 H 0.895(2) 0.676(3) 0.903(3) 0.032(10) Uiso 1 1 d D . . . .
C10 C 0.5094(3) 0.2199(3) 0.7507(3) 0.0226(7) Uani 1 1 d D . . . .
H10 H 0.566(3) 0.228(3) 0.710(2) 0.023(9) Uiso 1 1 d D . . . .
C12 C 0.4279(4) 0.1193(3) 0.8384(3) 0.0303(8) Uani 1 1 d D . . . .
H12 H 0.421(4) 0.055(2) 0.850(3) 0.042(12) Uiso 1 1 d D . . . .
C11 C 0.5089(4) 0.1309(3) 0.7772(3) 0.0275(8) Uani 1 1 d D . . . .
H11 H 0.565(3) 0.080(2) 0.758(3) 0.028(10) Uiso 1 1 d D . . . .
C13 C 0.3491(3) 0.1963(3) 0.8747(3) 0.0272(8) Uani 1 1 d D . . . .
H13 H 0.292(3) 0.189(3) 0.915(3) 0.036(11) Uiso 1 1 d D . . . .
C15 C 0.3253(3) 0.5002(2) 0.8104(2) 0.0170(6) Uani 1 1 d . . . . .
C14 C 0.3485(3) 0.2852(3) 0.8479(3) 0.0222(7) Uani 1 1 d D . . . .
H14 H 0.294(3) 0.338(2) 0.872(3) 0.022(9) Uiso 1 1 d D . . . .
C16 C 0.3811(3) 0.6017(3) 0.8965(3) 0.0220(7) Uani 1 1 d D . . . .
H16 H 0.4704(18) 0.627(3) 0.922(3) 0.021(9) Uiso 1 1 d D . . . .
C18 C 0.1717(3) 0.6401(3) 0.9207(3) 0.0268(8) Uani 1 1 d D . . . .
H18 H 0.116(3) 0.685(2) 0.957(2) 0.020(9) Uiso 1 1 d D . . . .
C17 C 0.3041(3) 0.6715(3) 0.9505(3) 0.0258(8) Uani 1 1 d D . . . .
H17 H 0.343(3) 0.737(2) 1.012(2) 0.037(11) Uiso 1 1 d D . . . .
C19 C 0.1151(3) 0.5397(3) 0.8345(3) 0.0272(8) Uani 1 1 d D . . . .
H19 H 0.0244(18) 0.522(3) 0.814(3) 0.027(10) Uiso 1 1 d D . . . .
C20 C 0.1915(3) 0.4709(3) 0.7791(3) 0.0229(7) Uani 1 1 d D . . . .
H20 H 0.154(3) 0.405(2) 0.719(2) 0.035(11) Uiso 1 1 d D . . . .
C21 C 0.2735(3) 0.1319(3) 0.5207(2) 0.0180(6) Uani 1 1 d . . . . .
C22 C 0.1845(3) 0.1259(3) 0.5791(3) 0.0225(7) Uani 1 1 d D . . . .
H22 H 0.139(3) 0.1852(19) 0.604(2) 0.009(8) Uiso 1 1 d D . . . .
C23 C 0.1598(3) 0.0321(3) 0.5949(3) 0.0275(8) Uani 1 1 d D . . . .
H23 H 0.100(3) 0.035(3) 0.636(3) 0.040(11) Uiso 1 1 d D . . . .
C24 C 0.2225(4) -0.0569(3) 0.5521(3) 0.0292(8) Uani 1 1 d D . . . .
H24 H 0.207(3) -0.122(2) 0.561(3) 0.026(9) Uiso 1 1 d D . . . .
C25 C 0.3103(3) -0.0520(3) 0.4938(3) 0.0262(8) Uani 1 1 d D . . . .
H25 H 0.350(3) -0.114(2) 0.466(3) 0.038(11) Uiso 1 1 d D . . . .
C26 C 0.3365(3) 0.0417(3) 0.4782(3) 0.0225(7) Uani 1 1 d D . . . .
H26 H 0.396(2) 0.047(3) 0.439(2) 0.012(8) Uiso 1 1 d D . . . .
C27 C 0.4109(3) 0.2362(2) 0.4171(2) 0.0158(6) Uani 1 1 d . . . . .
C28 C 0.5378(3) 0.2918(3) 0.4570(3) 0.0217(7) Uani 1 1 d D . . . .
H28 H 0.568(3) 0.336(3) 0.5331(16) 0.026(9) Uiso 1 1 d D . . . .
C29 C 0.6172(3) 0.2793(3) 0.3881(3) 0.0262(7) Uani 1 1 d D . . . .
H29 H 0.700(2) 0.320(3) 0.415(3) 0.031(10) Uiso 1 1 d D . . . .
C30 C 0.5714(3) 0.2111(3) 0.2799(3) 0.0278(8) Uani 1 1 d D . . . .
H30 H 0.625(3) 0.208(3) 0.233(3) 0.034(11) Uiso 1 1 d D . . . .
C31 C 0.4464(3) 0.1547(3) 0.2399(3) 0.0288(8) Uani 1 1 d D . . . .
H31 H 0.412(3) 0.107(3) 0.1672(17) 0.031(10) Uiso 1 1 d D . . . .
C32 C 0.3656(3) 0.1670(3) 0.3072(3) 0.0234(7) Uani 1 1 d D . . . .
H32 H 0.281(2) 0.127(3) 0.280(3) 0.030(10) Uiso 1 1 d D . . . .
C33 C 0.1553(3) 0.2791(3) 0.4399(2) 0.0184(6) Uani 1 1 d . . . . .
C34 C 0.1418(3) 0.3832(3) 0.4455(3) 0.0264(7) Uani 1 1 d D . . . .
H34 H 0.206(2) 0.444(2) 0.488(2) 0.018(8) Uiso 1 1 d D . . . .
C35 C 0.0294(4) 0.3991(3) 0.3883(3) 0.0325(8) Uani 1 1 d D . . . .
H35 H 0.020(3) 0.4683(19) 0.390(3) 0.029(10) Uiso 1 1 d D . . . .
C36 C -0.0693(3) 0.3112(3) 0.3253(3) 0.0296(8) Uani 1 1 d D . . . .
H36 H -0.143(3) 0.323(3) 0.285(3) 0.032(10) Uiso 1 1 d D . . . .
C37 C -0.0571(3) 0.2075(3) 0.3188(3) 0.0277(8) Uani 1 1 d D . . . .
H37 H -0.121(3) 0.145(2) 0.274(2) 0.027(9) Uiso 1 1 d D . . . .
C38 C 0.0555(3) 0.1901(3) 0.3756(3) 0.0223(7) Uani 1 1 d D . . . .
H38 H 0.067(3) 0.1188(18) 0.369(3) 0.017(8) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.754(2) 2_757 ?
U1 O1 1.754(2) . ?
U1 N1 2.488(3) 2_757 ?
U1 N1 2.488(3) . ?
U1 O4 2.497(2) . ?
U1 O4 2.497(2) 2_757 ?
U1 O2 2.503(2) 2_757 ?
U1 O2 2.503(2) . ?
U1 N3 2.942(3) . ?
U1 N3 2.942(3) 2_757 ?
Au1 C1 1.972(4) . ?
Au1 C2 1.981(4) . ?
P1 N4 1.574(3) . ?
P1 C3 1.792(3) . ?
P1 C9 1.796(3) . ?
P1 C15 1.799(3) . ?
C1 N1 1.149(5) . ?
C2 N2 1.138(5) . ?
O2 N3 1.274(4) . ?
P2 N4 1.571(3) . ?
P2 C21 1.797(3) . ?
P2 C33 1.798(3) . ?
P2 C27 1.798(3) . ?
C3 C8 1.393(5) . ?
C3 C4 1.395(5) . ?
O3 N3 1.213(4) . ?
N3 O4 1.273(4) . ?
C4 C5 1.383(5) . ?
C4 H4 0.935(18) . ?
C5 C6 1.380(5) . ?
C5 H5 0.943(18) . ?
C9 C14 1.391(4) . ?
C9 C10 1.396(4) . ?
C8 C7 1.385(5) . ?
C8 H8 0.933(18) . ?
C7 C6 1.382(5) . ?
C7 H7 0.934(18) . ?
C6 H6 0.940(18) . ?
C10 C11 1.384(5) . ?
C10 H10 0.941(18) . ?
C12 C13 1.375(5) . ?
C12 C11 1.383(5) . ?
C12 H12 0.943(19) . ?
C11 H11 0.931(18) . ?
C13 C14 1.387(5) . ?
C13 H13 0.939(18) . ?
C15 C20 1.389(4) . ?
C15 C16 1.391(4) . ?
C14 H14 0.946(18) . ?
C16 C17 1.379(5) . ?
C16 H16 0.937(18) . ?
C18 C17 1.378(5) . ?
C18 C19 1.385(5) . ?
C18 H18 0.946(18) . ?
C17 H17 0.938(14) . ?
C19 C20 1.376(5) . ?
C19 H19 0.940(18) . ?
C20 H20 0.927(18) . ?
C21 C26 1.396(4) . ?
C21 C22 1.396(4) . ?
C22 C23 1.382(5) . ?
C22 H22 0.938(17) . ?
C23 C24 1.383(5) . ?
C23 H23 0.941(18) . ?
C24 C25 1.384(5) . ?
C24 H24 0.946(18) . ?
C25 C26 1.380(5) . ?
C25 H25 0.936(18) . ?
C26 H26 0.939(17) . ?
C27 C28 1.392(4) . ?
C27 C32 1.396(4) . ?
C28 C29 1.382(5) . ?
C28 H28 0.958(18) . ?
C29 C30 1.376(5) . ?
C29 H29 0.931(18) . ?
C30 C31 1.378(5) . ?
C30 H30 0.952(18) . ?
C31 C32 1.377(5) . ?
C31 H31 0.934(18) . ?
C32 H32 0.940(18) . ?
C33 C34 1.382(5) . ?
C33 C38 1.397(4) . ?
C34 C35 1.382(5) . ?
C34 H34 0.925(18) . ?
C35 C36 1.380(5) . ?
C35 H35 0.928(18) . ?
C36 C37 1.370(5) . ?
C36 H36 0.938(18) . ?
C37 C38 1.389(5) . ?
C37 H37 0.944(18) . ?
C38 H38 0.941(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 180.0 2_757 . ?
O1 U1 N1 89.10(11) 2_757 2_757 ?
O1 U1 N1 90.90(11) . 2_757 ?
O1 U1 N1 90.90(11) 2_757 . ?
O1 U1 N1 89.10(11) . . ?
N1 U1 N1 180.00(10) 2_757 . ?
O1 U1 O4 90.00(10) 2_757 . ?
O1 U1 O4 90.00(10) . . ?
N1 U1 O4 114.95(9) 2_757 . ?
N1 U1 O4 65.05(9) . . ?
O1 U1 O4 90.00(10) 2_757 2_757 ?
O1 U1 O4 90.00(10) . 2_757 ?
N1 U1 O4 65.05(9) 2_757 2_757 ?
N1 U1 O4 114.95(9) . 2_757 ?
O4 U1 O4 180.0 . 2_757 ?
O1 U1 O2 89.08(10) 2_757 2_757 ?
O1 U1 O2 90.92(10) . 2_757 ?
N1 U1 O2 115.92(9) 2_757 2_757 ?
N1 U1 O2 64.08(9) . 2_757 ?
O4 U1 O2 129.10(8) . 2_757 ?
O4 U1 O2 50.90(8) 2_757 2_757 ?
O1 U1 O2 90.92(10) 2_757 . ?
O1 U1 O2 89.08(10) . . ?
N1 U1 O2 64.08(9) 2_757 . ?
N1 U1 O2 115.92(9) . . ?
O4 U1 O2 50.90(8) . . ?
O4 U1 O2 129.10(8) 2_757 . ?
O2 U1 O2 180.00(6) 2_757 . ?
O1 U1 N3 90.18(9) 2_757 . ?
O1 U1 N3 89.82(10) . . ?
N1 U1 N3 89.53(9) 2_757 . ?
N1 U1 N3 90.47(9) . . ?
O4 U1 N3 25.43(8) . . ?
O4 U1 N3 154.57(8) 2_757 . ?
O2 U1 N3 154.52(8) 2_757 . ?
O2 U1 N3 25.48(8) . . ?
O1 U1 N3 89.83(10) 2_757 2_757 ?
O1 U1 N3 90.18(9) . 2_757 ?
N1 U1 N3 90.47(9) 2_757 2_757 ?
N1 U1 N3 89.53(9) . 2_757 ?
O4 U1 N3 154.57(8) . 2_757 ?
O4 U1 N3 25.43(8) 2_757 2_757 ?
O2 U1 N3 25.48(8) 2_757 2_757 ?
O2 U1 N3 154.52(8) . 2_757 ?
N3 U1 N3 180.0 . 2_757 ?
C1 Au1 C2 179.15(14) . . ?
N4 P1 C3 111.27(15) . . ?
N4 P1 C9 113.93(14) . . ?
C3 P1 C9 107.62(15) . . ?
N4 P1 C15 110.15(14) . . ?
C3 P1 C15 105.61(14) . . ?
C9 P1 C15 107.87(14) . . ?
N1 C1 Au1 177.5(3) . . ?
C1 N1 U1 169.8(3) . . ?
N2 C2 Au1 178.4(4) . . ?
N3 O2 U1 96.85(19) . . ?
N4 P2 C21 114.91(14) . . ?
N4 P2 C33 110.62(15) . . ?
C21 P2 C33 106.54(14) . . ?
N4 P2 C27 109.33(14) . . ?
C21 P2 C27 108.51(14) . . ?
C33 P2 C27 106.58(14) . . ?
C8 C3 C4 119.6(3) . . ?
C8 C3 P1 119.2(2) . . ?
C4 C3 P1 120.7(2) . . ?
O3 N3 O4 122.6(3) . . ?
O3 N3 O2 122.4(3) . . ?
O4 N3 O2 115.0(3) . . ?
O3 N3 U1 179.1(3) . . ?
O4 N3 U1 57.36(16) . . ?
O2 N3 U1 57.67(16) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 118(2) . . ?
C3 C4 H4 122(2) . . ?
N3 O4 U1 97.21(18) . . ?
P2 N4 P1 144.87(19) . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 121(2) . . ?
C4 C5 H5 118(2) . . ?
C14 C9 C10 119.2(3) . . ?
C14 C9 P1 122.1(2) . . ?
C10 C9 P1 118.5(2) . . ?
C7 C8 C3 119.9(3) . . ?
C7 C8 H8 122(2) . . ?
C3 C8 H8 118(2) . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7 122(2) . . ?
C8 C7 H7 118(2) . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 120(2) . . ?
C7 C6 H6 119(2) . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119(2) . . ?
C9 C10 H10 121(2) . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 120(2) . . ?
C11 C12 H12 119(2) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 118(2) . . ?
C10 C11 H11 122(2) . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 122(2) . . ?
C14 C13 H13 118(2) . . ?
C20 C15 C16 119.2(3) . . ?
C20 C15 P1 119.5(2) . . ?
C16 C15 P1 121.3(2) . . ?
C13 C14 C9 120.3(3) . . ?
C13 C14 H14 120(2) . . ?
C9 C14 H14 119(2) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 116(2) . . ?
C15 C16 H16 124(2) . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 122(2) . . ?
C19 C18 H18 117(2) . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 121(2) . . ?
C16 C17 H17 119(2) . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 122(2) . . ?
C18 C19 H19 118(2) . . ?
C19 C20 C15 120.5(3) . . ?
C19 C20 H20 120(2) . . ?
C15 C20 H20 119(2) . . ?
C26 C21 C22 119.2(3) . . ?
C26 C21 P2 122.2(2) . . ?
C22 C21 P2 118.6(2) . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 120.7(19) . . ?
C21 C22 H22 118.9(19) . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 115(2) . . ?
C24 C23 H23 125(2) . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 122(2) . . ?
C25 C24 H24 118(2) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 123(2) . . ?
C24 C25 H25 117(2) . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 H26 121.6(19) . . ?
C21 C26 H26 118.3(19) . . ?
C28 C27 C32 119.2(3) . . ?
C28 C27 P2 119.7(2) . . ?
C32 C27 P2 121.1(2) . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 122(2) . . ?
C27 C28 H28 118(2) . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120(2) . . ?
C28 C29 H29 120(2) . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 119(2) . . ?
C31 C30 H30 121(2) . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 117(2) . . ?
C30 C31 H31 123(2) . . ?
C31 C32 C27 119.9(3) . . ?
C31 C32 H32 120(2) . . ?
C27 C32 H32 120(2) . . ?
C34 C33 C38 119.8(3) . . ?
C34 C33 P2 119.4(2) . . ?
C38 C33 P2 120.6(2) . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 118(2) . . ?
C33 C34 H34 122(2) . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 119(2) . . ?
C34 C35 H35 121(2) . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 121(2) . . ?
C35 C36 H36 119(2) . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 123(2) . . ?
C38 C37 H37 117(2) . . ?
C37 C38 C33 119.5(3) . . ?
C37 C38 H38 121(2) . . ?
C33 C38 H38 119(2) . . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 P1 C3 C8 38.0(3) . . . . ?
C9 P1 C3 C8 163.5(3) . . . . ?
C15 P1 C3 C8 -81.5(3) . . . . ?
N4 P1 C3 C4 -150.0(3) . . . . ?
C9 P1 C3 C4 -24.5(3) . . . . ?
C15 P1 C3 C4 90.5(3) . . . . ?
U1 O2 N3 O3 -179.0(3) . . . . ?
U1 O2 N3 O4 1.3(3) . . . . ?
C8 C3 C4 C5 1.0(5) . . . . ?
P1 C3 C4 C5 -171.0(3) . . . . ?
O3 N3 O4 U1 179.0(3) . . . . ?
O2 N3 O4 U1 -1.3(3) . . . . ?
C21 P2 N4 P1 2.8(4) . . . . ?
C33 P2 N4 P1 123.5(3) . . . . ?
C27 P2 N4 P1 -119.5(3) . . . . ?
C3 P1 N4 P2 127.7(3) . . . . ?
C9 P1 N4 P2 5.8(4) . . . . ?
C15 P1 N4 P2 -115.5(3) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
N4 P1 C9 C14 -111.8(3) . . . . ?
C3 P1 C9 C14 124.3(3) . . . . ?
C15 P1 C9 C14 10.8(3) . . . . ?
N4 P1 C9 C10 63.5(3) . . . . ?
C3 P1 C9 C10 -60.4(3) . . . . ?
C15 P1 C9 C10 -173.9(2) . . . . ?
C4 C3 C8 C7 -1.4(5) . . . . ?
P1 C3 C8 C7 170.7(3) . . . . ?
C3 C8 C7 C6 0.0(5) . . . . ?
C4 C5 C6 C7 -2.1(5) . . . . ?
C8 C7 C6 C5 1.7(5) . . . . ?
C14 C9 C10 C11 0.3(5) . . . . ?
P1 C9 C10 C11 -175.1(3) . . . . ?
C13 C12 C11 C10 -1.0(5) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C11 C12 C13 C14 1.5(5) . . . . ?
N4 P1 C15 C20 48.8(3) . . . . ?
C3 P1 C15 C20 169.0(3) . . . . ?
C9 P1 C15 C20 -76.1(3) . . . . ?
N4 P1 C15 C16 -132.3(3) . . . . ?
C3 P1 C15 C16 -12.0(3) . . . . ?
C9 P1 C15 C16 102.8(3) . . . . ?
C12 C13 C14 C9 -1.0(5) . . . . ?
C10 C9 C14 C13 0.1(5) . . . . ?
P1 C9 C14 C13 175.4(3) . . . . ?
C20 C15 C16 C17 0.7(5) . . . . ?
P1 C15 C16 C17 -178.3(3) . . . . ?
C19 C18 C17 C16 -1.9(6) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 C15 1.4(5) . . . . ?
C16 C15 C20 C19 -2.0(5) . . . . ?
P1 C15 C20 C19 176.9(3) . . . . ?
N4 P2 C21 C26 -114.9(3) . . . . ?
C33 P2 C21 C26 122.2(3) . . . . ?
C27 P2 C21 C26 7.8(3) . . . . ?
N4 P2 C21 C22 63.1(3) . . . . ?
C33 P2 C21 C22 -59.8(3) . . . . ?
C27 P2 C21 C22 -174.2(2) . . . . ?
C26 C21 C22 C23 0.3(5) . . . . ?
P2 C21 C22 C23 -177.7(3) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C24 C25 C26 C21 -0.5(5) . . . . ?
C22 C21 C26 C25 0.2(5) . . . . ?
P2 C21 C26 C25 178.2(3) . . . . ?
N4 P2 C27 C28 14.0(3) . . . . ?
C21 P2 C27 C28 -112.0(3) . . . . ?
C33 P2 C27 C28 133.6(3) . . . . ?
N4 P2 C27 C32 -164.0(3) . . . . ?
C21 P2 C27 C32 70.0(3) . . . . ?
C33 P2 C27 C32 -44.4(3) . . . . ?
C32 C27 C28 C29 0.6(5) . . . . ?
P2 C27 C28 C29 -177.5(3) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C28 C29 C30 C31 -0.3(6) . . . . ?
C29 C30 C31 C32 0.8(6) . . . . ?
C30 C31 C32 C27 -0.6(5) . . . . ?
C28 C27 C32 C31 -0.1(5) . . . . ?
P2 C27 C32 C31 178.0(3) . . . . ?
N4 P2 C33 C34 35.8(3) . . . . ?
C21 P2 C33 C34 161.3(3) . . . . ?
C27 P2 C33 C34 -82.9(3) . . . . ?
N4 P2 C33 C38 -149.3(3) . . . . ?
C21 P2 C33 C38 -23.8(3) . . . . ?
C27 P2 C33 C38 91.9(3) . . . . ?
C38 C33 C34 C35 0.5(5) . . . . ?
P2 C33 C34 C35 175.5(3) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C36 C37 C38 C33 0.6(5) . . . . ?
C34 C33 C38 C37 -0.7(5) . . . . ?
P2 C33 C38 C37 -175.6(3) . . . . ?

_olex2_date_sample_data_collection 2016-06-14
_olex2_date_sample_submission    2016-06-14
_olex2_exptl_crystal_mounting_method 
;
Mitigen MicroCrystal mount, M4 Model #3 or #8
;
_olex2_submission_original_sample_id MLB4_21
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PPNPeroxo
_database_code_depnum_ccdc_archive 'CCDC 1538018'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;

_audit_creation_date             2017-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H30 N2 P2, C2 N2 O6 Au U'
_chemical_formula_sum            'C38 H30 Au N4 O6 P2 U'
_chemical_formula_weight         1135.59

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'
P P 0.1023 0.0942 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1439(5)
_cell_length_b                   12.7533(6)
_cell_length_c                   15.0713(8)
_cell_angle_alpha                69.826(2)
_cell_angle_beta                 77.625(2)
_cell_angle_gamma                84.510(2)
_cell_volume                     1963.28(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.381
_cell_measurement_theta_max      31.012

_exptl_crystal_description       prism
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_F_000             1070
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    7.981
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.468435
_exptl_absorpt_correction_T_max  0.746432
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1020 before and 0.0716 after correction.
 The Ratio of minimum to maximum transmission is 0.63.
  The λ/2 correction factor is Not present


Final HKLF 4 output contains 96472 reflections, Rint = 0.0642
 (34228 with I > 3sig(I), Rint = 0.0401) (HKLF 5 used)
 
 HKLF 5 dataset constructed from all observations involving domain 1
   25633 Corrected reflections written to file twin5.hkl
 Reflections merged according to point-group -1    
 Single reflections that also occur in composites omitted
  Additional spherical absorption correction applied with mu*r =  0.2000
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            12930
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.467
_diffrn_reflns_theta_max         32.615
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12930
_reflns_number_gt                10285
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_refine_diff_density_max         2.069
_refine_diff_density_min         -2.208
_refine_diff_density_rms         0.223

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
'Olex2 (Dolomanov et al., 2009), ShelXle (Hübschle et al., 2011)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          'Refined as a 2-component twin., Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+11.1391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12930
_refine_ls_number_parameters     653
_refine_ls_number_restraints     554
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0847
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with Parabar oil'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7522(6) 0.2478(6)
2. Restrained distances
 C4-H4
 0.95 with sigma of 0.02
 C5-H5
 0.95 with sigma of 0.02
 C6-H6
 0.95 with sigma of 0.02
 C7-H7
 0.95 with sigma of 0.02
 C8-H8
 0.95 with sigma of 0.02
 C10-H10
 0.95 with sigma of 0.02
 C11-H11
 0.95 with sigma of 0.02
 C12-H12
 0.95 with sigma of 0.02
 C13-H13
 0.95 with sigma of 0.02
 C14-H14
 0.95 with sigma of 0.02
 C16-H16
 0.95 with sigma of 0.02
 C17-H17
 0.95 with sigma of 0.02
 C18-H18
 0.95 with sigma of 0.02
 C19-H19
 0.95 with sigma of 0.02
 C20-H20
 0.95 with sigma of 0.02
 C22-H22
 0.95 with sigma of 0.02
 C23-H23
 0.95 with sigma of 0.02
 C24-H24
 0.95 with sigma of 0.02
 C25-H25
 0.95 with sigma of 0.02
 C26-H26
 0.95 with sigma of 0.02
 C28-H28
 0.95 with sigma of 0.02
 C29-H29
 0.95 with sigma of 0.02
 C30-H30
 0.95 with sigma of 0.02
 C31-H31
 0.95 with sigma of 0.02
 C32-H32
 0.95 with sigma of 0.02
 C34-H34
 0.95 with sigma of 0.02
 C35-H35
 0.95 with sigma of 0.02
 C36-H36
 0.95 with sigma of 0.02
 C37-H37
 0.95 with sigma of 0.02
 C38-H38
 0.95 with sigma of 0.02
 U1-O4B \\sim U1-O4A
 with sigma of 0.02
 U1-O6B \\sim U1-O6A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O5B \\sim O5A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.01
O4B \\sim O4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O6B \\sim O6A: within 2A with sigma of 0.03 and sigma for terminal atoms of 0.06
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
 Fixed Sof: O3A(0.5) O2A(0.5) O4A(0.5) O6A(0.5) O5A(0.5) N3B(0.5) O3B(0.5)
 O2B(0.5) O4B(0.5) O6B(0.5) O5B(0.5) N3A(0.5) O1A(0.5) O1B(0.5)
;
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 1.02027(2) 0.04546(2) 0.84633(2) 0.01844(6) Uani 1 1 d D U . . .
Au1 Au 0.51727(2) 0.02126(2) 0.86620(2) 0.02393(7) Uani 1 1 d . U . . .
P1 P 0.57814(15) 0.64591(14) 0.65908(12) 0.0208(3) Uani 1 1 d . U . . .
P2 P 0.34960(14) 0.61813(13) 0.80740(12) 0.0182(3) Uani 1 1 d . U . . .
N2 N 0.2464(5) 0.0441(5) 0.8372(4) 0.0248(12) Uani 1 1 d . U . . .
N1 N 0.7942(5) 0.0275(5) 0.8690(4) 0.0254(12) Uani 1 1 d . U . . .
N4 N 0.4729(5) 0.5870(5) 0.7455(4) 0.0223(11) Uani 1 1 d . U . . .
H4 H 0.623(3) 0.427(6) 0.775(4) 0.03(2) Uiso 1 1 d D . . . .
C4 C 0.7011(7) 0.4480(7) 0.7355(6) 0.0354(18) Uani 1 1 d D U . . .
C3 C 0.7108(7) 0.5509(6) 0.6674(5) 0.0267(14) Uani 1 1 d . U . . .
C2 C 0.3451(6) 0.0331(5) 0.8507(5) 0.0242(13) Uani 1 1 d . U . . .
C1 C 0.6916(6) 0.0208(5) 0.8720(5) 0.0218(12) Uani 1 1 d . U . . .
C8 C 0.8221(7) 0.5853(7) 0.6041(6) 0.0373(18) Uani 1 1 d D U . . .
H8 H 0.813(7) 0.658(3) 0.559(5) 0.03(2) Uiso 1 1 d D . . . .
C7 C 0.9229(8) 0.5145(8) 0.6110(7) 0.047(2) Uani 1 1 d D U . . .
H7 H 1.000(4) 0.540(6) 0.570(5) 0.03(2) Uiso 1 1 d D . . . .
C6 C 0.9149(8) 0.4112(8) 0.6783(8) 0.056(3) Uani 1 1 d D U . . .
H6 H 0.985(4) 0.364(5) 0.686(6) 0.03(2) Uiso 1 1 d D . . . .
C5 C 0.8042(9) 0.3758(8) 0.7401(8) 0.054(3) Uani 1 1 d D U . . .
H5 H 0.810(10) 0.308(5) 0.791(6) 0.07(4) Uiso 1 1 d D . . . .
C9 C 0.6322(6) 0.7761(5) 0.6568(5) 0.0241(13) Uani 1 1 d . U . . .
C10 C 0.7214(7) 0.7752(6) 0.7087(6) 0.0302(15) Uani 1 1 d D U . . .
H10 H 0.755(6) 0.707(3) 0.744(4) 0.014(17) Uiso 1 1 d D . . . .
C11 C 0.7623(8) 0.8753(7) 0.7080(6) 0.0367(17) Uani 1 1 d D U . . .
H11 H 0.823(6) 0.873(7) 0.744(5) 0.04(2) Uiso 1 1 d D . . . .
C12 C 0.7120(8) 0.9747(7) 0.6582(6) 0.0351(17) Uani 1 1 d D U . . .
H12 H 0.737(7) 1.044(3) 0.656(6) 0.03(2) Uiso 1 1 d D . . . .
C13 C 0.6218(8) 0.9760(6) 0.6080(6) 0.0340(16) Uani 1 1 d D U . . .
H13 H 0.574(6) 1.041(4) 0.592(5) 0.020(18) Uiso 1 1 d D . . . .
C14 C 0.5815(7) 0.8780(6) 0.6060(5) 0.0285(15) Uani 1 1 d D U . . .
H14 H 0.519(5) 0.877(6) 0.572(5) 0.020(18) Uiso 1 1 d D . . . .
C15 C 0.5357(7) 0.6718(6) 0.5450(5) 0.0273(13) Uani 1 1 d . U . . .
C16 C 0.6107(8) 0.7306(7) 0.4596(6) 0.0372(17) Uani 1 1 d D U . . .
H16 H 0.690(4) 0.756(7) 0.453(6) 0.04(3) Uiso 1 1 d D . . . .
C17 C 0.5777(10) 0.7468(8) 0.3718(6) 0.049(2) Uani 1 1 d D U . . .
H17 H 0.627(6) 0.789(6) 0.313(3) 0.03(2) Uiso 1 1 d D . . . .
C18 C 0.4698(10) 0.7045(8) 0.3700(7) 0.048(2) Uani 1 1 d D U . . .
H18 H 0.441(9) 0.731(9) 0.311(4) 0.07(3) Uiso 1 1 d D . . . .
C19 C 0.3947(9) 0.6443(8) 0.4547(7) 0.046(2) Uani 1 1 d D U . . .
H19 H 0.317(5) 0.625(8) 0.450(8) 0.07(3) Uiso 1 1 d D . . . .
C20 C 0.4276(8) 0.6278(7) 0.5412(6) 0.0363(17) Uani 1 1 d D U . . .
H20 H 0.369(6) 0.594(6) 0.598(4) 0.03(2) Uiso 1 1 d D . . . .
C27 C 0.2695(6) 0.4907(5) 0.8726(5) 0.0244(13) Uani 1 1 d . U . . .
C26 C 0.2872(6) 0.7404(6) 0.9331(5) 0.0256(13) Uani 1 1 d D U . . .
H26 H 0.207(3) 0.764(5) 0.921(5) 0.014(16) Uiso 1 1 d D . . . .
C25 C 0.3103(8) 0.7788(6) 1.0026(6) 0.0316(15) Uani 1 1 d D U . . .
H25 H 0.251(8) 0.827(7) 1.024(8) 0.09(4) Uiso 1 1 d D . . . .
C24 C 0.4237(8) 0.7588(6) 1.0290(5) 0.0334(16) Uani 1 1 d D U . . .
H24 H 0.425(10) 0.781(8) 1.083(5) 0.06(3) Uiso 1 1 d D . . . .
C23 C 0.5132(7) 0.6965(6) 0.9893(6) 0.0314(15) Uani 1 1 d D U . . .
H23 H 0.586(5) 0.679(7) 1.014(6) 0.04(2) Uiso 1 1 d D . . . .
C22 C 0.4909(6) 0.6563(6) 0.9206(5) 0.0244(13) Uani 1 1 d D U . . .
H22 H 0.550(5) 0.607(4) 0.900(4) 0.012(16) Uiso 1 1 d D . . . .
C21 C 0.3777(6) 0.6776(5) 0.8921(5) 0.0191(11) Uani 1 1 d . U . . .
C28 C 0.2834(7) 0.4057(6) 0.8334(6) 0.0302(14) Uani 1 1 d D U . . .
H28 H 0.327(7) 0.417(7) 0.770(3) 0.04(2) Uiso 1 1 d D . . . .
C29 C 0.2184(9) 0.3080(7) 0.8824(8) 0.046(2) Uani 1 1 d D U . . .
H29 H 0.235(10) 0.250(7) 0.856(8) 0.08(4) Uiso 1 1 d D . . . .
C30 C 0.1406(9) 0.2960(7) 0.9683(8) 0.052(2) Uani 1 1 d D U . . .
H30 H 0.096(6) 0.229(4) 0.999(6) 0.03(2) Uiso 1 1 d D . . . .
C31 C 0.1275(9) 0.3786(8) 1.0087(8) 0.053(2) Uani 1 1 d D U . . .
H31 H 0.073(7) 0.372(7) 1.068(4) 0.04(3) Uiso 1 1 d D . . . .
C32 C 0.1889(8) 0.4780(7) 0.9600(7) 0.0382(18) Uani 1 1 d D U . . .
H32 H 0.187(7) 0.527(5) 0.996(4) 0.018(18) Uiso 1 1 d D . . . .
C33 C 0.2487(6) 0.7128(6) 0.7361(5) 0.0252(13) Uani 1 1 d . U . . .
C34 C 0.1538(8) 0.6737(7) 0.7110(6) 0.0382(18) Uani 1 1 d D U . . .
H34 H 0.141(8) 0.595(2) 0.736(6) 0.04(2) Uiso 1 1 d D . . . .
C35 C 0.0880(9) 0.7490(9) 0.6443(8) 0.053(2) Uani 1 1 d D U . . .
H35 H 0.019(6) 0.723(7) 0.632(6) 0.05(3) Uiso 1 1 d D . . . .
C36 C 0.1192(9) 0.8575(9) 0.6032(7) 0.048(2) Uani 1 1 d D U . . .
H36 H 0.093(13) 0.904(10) 0.546(6) 0.12(5) Uiso 1 1 d D . . . .
C37 C 0.2133(8) 0.8974(7) 0.6280(6) 0.0389(18) Uani 1 1 d D U . . .
H37 H 0.242(9) 0.971(4) 0.594(7) 0.07(3) Uiso 1 1 d D . . . .
C38 C 0.2772(7) 0.8249(6) 0.6957(5) 0.0292(15) Uani 1 1 d D U . . .
H38 H 0.348(6) 0.846(7) 0.711(7) 0.05(3) Uiso 1 1 d D . . . .
O3A O 0.9939(18) 0.1764(15) 0.8563(13) 0.036(4) Uani 0.5 1 d . U P A 1
O2A O 1.032(3) -0.097(2) 0.839(2) 0.030(4) Uani 0.5 1 d . U P A 1
O4A O 0.949(2) 0.0808(13) 0.6893(12) 0.024(4) Uani 0.5 1 d D U P B 1
O6A O 1.139(2) 0.1093(18) 0.6737(10) 0.025(4) Uani 0.5 1 d D U P B 1
O5A O 1.066(2) 0.1478(11) 0.5401(12) 0.031(3) Uani 0.5 1 d . U P B 1
N3B N 1.055(3) 0.128(3) 0.6275(19) 0.029(4) Uani 0.5 1 d . U P B 1
O3B O 1.007(2) 0.1986(14) 0.8177(12) 0.031(3) Uani 0.5 1 d . U P A 2
O2B O 1.046(3) -0.090(2) 0.856(2) 0.026(4) Uani 0.5 1 d . U P A 2
O4B O 0.944(3) 0.1143(14) 0.6891(13) 0.029(4) Uani 0.5 1 d D U P A 2
O6B O 1.138(2) 0.1376(18) 0.6769(10) 0.027(4) Uani 0.5 1 d D U P A 2
O5B O 1.056(2) 0.1842(14) 0.5514(14) 0.041(4) Uani 0.5 1 d . U P A 2
N3A N 1.041(3) 0.133(4) 0.640(2) 0.052(10) Uani 0.5 1 d . U P A 2
O1A O 1.0656(10) -0.0288(12) 1.0007(9) 0.033(3) Uani 0.5 1 d . U P A .
O1B O 1.0668(10) 0.0381(12) 0.9883(8) 0.032(3) Uani 0.5 1 d . U P A .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N2 2.493(5) 1_655 ?
U1 N1 2.490(5) . ?
U1 O3A 1.72(2) . ?
U1 O2A 1.85(2) . ?
U1 O3B 1.847(17) . ?
U1 O2B 1.68(2) . ?
U1 O4B 2.529(11) . ?
U1 O6B 2.532(12) . ?
U1 O1A 2.244(12) 2_757 ?
U1 O1A 2.335(12) . ?
U1 O1B 2.371(12) 2_757 ?
U1 O1B 2.277(12) . ?
Au1 Au1 3.8176(6) 2_657 ?
Au1 C2 1.968(6) . ?
Au1 C1 1.963(6) . ?
P1 N4 1.573(6) . ?
P1 C3 1.817(7) . ?
P1 C9 1.807(7) . ?
P1 C15 1.793(7) . ?
P2 N4 1.587(6) . ?
P2 C27 1.790(6) . ?
P2 C21 1.786(7) . ?
P2 C33 1.800(7) . ?
N2 C2 1.147(8) . ?
N1 C1 1.145(8) . ?
C4 H4 0.95(2) . ?
C4 C3 1.355(10) . ?
C4 C5 1.401(11) . ?
C3 C8 1.396(10) . ?
C8 H8 0.95(2) . ?
C8 C7 1.371(12) . ?
C7 H7 0.95(2) . ?
C7 C6 1.354(13) . ?
C6 H6 0.94(2) . ?
C6 C5 1.385(13) . ?
C5 H5 0.95(2) . ?
C9 C10 1.387(10) . ?
C9 C14 1.397(10) . ?
C10 H10 0.94(2) . ?
C10 C11 1.393(11) . ?
C11 H11 0.95(2) . ?
C11 C12 1.369(12) . ?
C12 H12 0.94(2) . ?
C12 C13 1.376(12) . ?
C13 H13 0.92(2) . ?
C13 C14 1.381(10) . ?
C14 H14 0.95(2) . ?
C15 C16 1.382(10) . ?
C15 C20 1.397(10) . ?
C16 H16 0.94(2) . ?
C16 C17 1.391(12) . ?
C17 H17 0.94(2) . ?
C17 C18 1.373(14) . ?
C18 H18 0.95(2) . ?
C18 C19 1.381(14) . ?
C19 H19 0.95(2) . ?
C19 C20 1.372(12) . ?
C20 H20 0.95(2) . ?
C27 C28 1.386(10) . ?
C27 C32 1.393(11) . ?
C26 H26 0.95(2) . ?
C26 C25 1.377(11) . ?
C26 C21 1.401(9) . ?
C25 H25 0.95(2) . ?
C25 C24 1.380(11) . ?
C24 H24 0.95(2) . ?
C24 C23 1.380(11) . ?
C23 H23 0.94(2) . ?
C23 C22 1.378(10) . ?
C22 H22 0.95(2) . ?
C22 C21 1.390(9) . ?
C28 H28 0.94(2) . ?
C28 C29 1.389(11) . ?
C29 H29 0.95(2) . ?
C29 C30 1.363(15) . ?
C30 H30 0.95(2) . ?
C30 C31 1.369(15) . ?
C31 H31 0.95(2) . ?
C31 C32 1.388(12) . ?
C32 H32 0.95(2) . ?
C33 C34 1.384(10) . ?
C33 C38 1.386(10) . ?
C34 H34 0.95(2) . ?
C34 C35 1.409(11) . ?
C35 H35 0.94(2) . ?
C35 C36 1.352(15) . ?
C36 H36 0.95(2) . ?
C36 C37 1.379(13) . ?
C37 H37 0.95(2) . ?
C37 C38 1.392(10) . ?
C38 H38 0.95(2) . ?
O4A N3B 1.38(4) . ?
O6A N3B 1.24(4) . ?
O5A N3B 1.23(3) . ?
O4B N3A 1.16(4) . ?
O6B N3A 1.33(4) . ?
O5B N3A 1.25(3) . ?
O1A O1A 1.57(2) 2_757 ?
O1A O1B 0.810(15) . ?
O1A O1B 1.460(12) 2_757 ?
O1B O1B 1.76(2) 2_757 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 U1 O4B 117.5(7) 1_655 . ?
N2 U1 O6B 67.1(6) 1_655 . ?
N1 U1 N2 174.01(19) . 1_655 ?
N1 U1 O4B 67.1(7) . . ?
N1 U1 O6B 117.8(6) . . ?
O3A U1 N2 95.0(7) . 1_655 ?
O3A U1 N1 88.7(7) . . ?
O3A U1 O2A 174.2(13) . . ?
O3A U1 O1A 91.6(7) . . ?
O3A U1 O1A 70.8(7) . 2_757 ?
O3A U1 O1B 90.8(7) . 2_757 ?
O3A U1 O1B 72.0(7) . . ?
O2A U1 N2 90.7(11) . 1_655 ?
O2A U1 N1 85.5(11) . . ?
O2A U1 O1A 89.3(9) . . ?
O2A U1 O1A 106.6(12) . 2_757 ?
O2A U1 O1B 109.3(9) . . ?
O2A U1 O1B 86.6(12) . 2_757 ?
O3B U1 N1 92.6(7) . . ?
O3B U1 O4B 76.2(7) . . ?
O3B U1 O6B 71.3(8) . . ?
O3B U1 O1A 106.6(7) . . ?
O3B U1 O1B 86.5(7) . . ?
O3B U1 O1B 107.7(7) . 2_757 ?
O2B U1 N1 91.7(12) . . ?
O2B U1 O3B 171.4(14) . . ?
O2B U1 O4B 98.7(9) . . ?
O2B U1 O6B 100.1(13) . . ?
O2B U1 O1A 79.3(9) . . ?
O2B U1 O1B 80.8(13) . 2_757 ?
O2B U1 O1B 99.1(9) . . ?
O4B U1 O6B 50.8(9) . . ?
O1A U1 N2 105.6(3) 2_757 1_655 ?
O1A U1 N2 69.8(3) . 1_655 ?
O1A U1 N1 105.5(3) . . ?
O1A U1 N1 71.3(3) 2_757 . ?
O1A U1 O4B 134.3(7) 2_757 . ?
O1A U1 O4B 172.4(7) . . ?
O1A U1 O6B 157.1(6) 2_757 . ?
O1A U1 O6B 136.6(7) . . ?
O1A U1 O1A 40.1(5) 2_757 . ?
O1A U1 O1B 20.0(4) 2_757 2_757 ?
O1A U1 O1B 36.1(3) . 2_757 ?
O1A U1 O1B 37.7(3) 2_757 . ?
O1B U1 N2 68.0(3) . 1_655 ?
O1B U1 N2 105.8(3) 2_757 1_655 ?
O1B U1 N1 69.4(3) 2_757 . ?
O1B U1 N1 108.9(3) . . ?
O1B U1 O4B 161.9(6) . . ?
O1B U1 O4B 136.5(7) 2_757 . ?
O1B U1 O6B 128.4(6) . . ?
O1B U1 O6B 172.6(6) 2_757 . ?
O1B U1 O1A 20.2(4) . . ?
O1B U1 O1B 44.5(6) . 2_757 ?
C2 Au1 Au1 102.1(2) . 2_657 ?
C1 Au1 Au1 81.13(19) . 2_657 ?
C1 Au1 C2 175.2(3) . . ?
N4 P1 C3 106.8(3) . . ?
N4 P1 C9 117.2(3) . . ?
N4 P1 C15 111.6(3) . . ?
C9 P1 C3 105.3(3) . . ?
C15 P1 C3 108.6(3) . . ?
C15 P1 C9 106.9(3) . . ?
N4 P2 C27 106.8(3) . . ?
N4 P2 C21 112.4(3) . . ?
N4 P2 C33 113.8(3) . . ?
C27 P2 C33 107.4(3) . . ?
C21 P2 C27 108.4(3) . . ?
C21 P2 C33 107.8(3) . . ?
C2 N2 U1 167.5(6) . 1_455 ?
C1 N1 U1 174.8(6) . . ?
P1 N4 P2 139.6(4) . . ?
C3 C4 H4 117(5) . . ?
C3 C4 C5 118.8(8) . . ?
C5 C4 H4 124(5) . . ?
C4 C3 P1 119.8(6) . . ?
C4 C3 C8 120.7(7) . . ?
C8 C3 P1 119.5(6) . . ?
N2 C2 Au1 176.6(6) . . ?
N1 C1 Au1 174.7(6) . . ?
C3 C8 H8 111(5) . . ?
C7 C8 C3 119.7(8) . . ?
C7 C8 H8 129(5) . . ?
C8 C7 H7 120(5) . . ?
C6 C7 C8 120.5(8) . . ?
C6 C7 H7 120(5) . . ?
C7 C6 H6 121(5) . . ?
C7 C6 C5 120.1(8) . . ?
C5 C6 H6 119(5) . . ?
C4 C5 H5 125(7) . . ?
C6 C5 C4 120.1(8) . . ?
C6 C5 H5 114(7) . . ?
C10 C9 P1 119.9(5) . . ?
C10 C9 C14 119.6(6) . . ?
C14 C9 P1 120.4(5) . . ?
C9 C10 H10 121(4) . . ?
C9 C10 C11 120.1(7) . . ?
C11 C10 H10 119(4) . . ?
C10 C11 H11 119(5) . . ?
C12 C11 C10 119.9(7) . . ?
C12 C11 H11 121(5) . . ?
C11 C12 H12 122(5) . . ?
C11 C12 C13 120.2(7) . . ?
C13 C12 H12 117(5) . . ?
C12 C13 H13 117(5) . . ?
C12 C13 C14 121.0(7) . . ?
C14 C13 H13 120(5) . . ?
C9 C14 H14 118(4) . . ?
C13 C14 C9 119.1(7) . . ?
C13 C14 H14 123(4) . . ?
C16 C15 P1 121.4(6) . . ?
C16 C15 C20 118.7(7) . . ?
C20 C15 P1 119.8(6) . . ?
C15 C16 H16 126(6) . . ?
C15 C16 C17 120.4(8) . . ?
C17 C16 H16 113(6) . . ?
C16 C17 H17 121(5) . . ?
C18 C17 C16 119.8(8) . . ?
C18 C17 H17 119(5) . . ?
C17 C18 H18 118(7) . . ?
C17 C18 C19 120.6(8) . . ?
C19 C18 H18 121(7) . . ?
C18 C19 H19 117(7) . . ?
C20 C19 C18 119.7(9) . . ?
C20 C19 H19 122(7) . . ?
C15 C20 H20 122(5) . . ?
C19 C20 C15 120.9(8) . . ?
C19 C20 H20 117(5) . . ?
C28 C27 P2 119.5(6) . . ?
C28 C27 C32 119.6(7) . . ?
C32 C27 P2 120.9(6) . . ?
C25 C26 H26 109(4) . . ?
C25 C26 C21 119.6(6) . . ?
C21 C26 H26 131(4) . . ?
C26 C25 H25 117(7) . . ?
C26 C25 C24 120.1(7) . . ?
C24 C25 H25 122(7) . . ?
C25 C24 H24 112(7) . . ?
C23 C24 C25 120.6(7) . . ?
C23 C24 H24 127(7) . . ?
C24 C23 H23 118(6) . . ?
C22 C23 C24 120.0(7) . . ?
C22 C23 H23 122(6) . . ?
C23 C22 H22 118(4) . . ?
C23 C22 C21 119.9(7) . . ?
C21 C22 H22 122(4) . . ?
C26 C21 P2 121.6(5) . . ?
C22 C21 P2 118.6(5) . . ?
C22 C21 C26 119.8(6) . . ?
C27 C28 H28 121(5) . . ?
C27 C28 C29 119.7(8) . . ?
C29 C28 H28 119(5) . . ?
C28 C29 H29 117(7) . . ?
C30 C29 C28 120.3(9) . . ?
C30 C29 H29 122(7) . . ?
C29 C30 H30 118(5) . . ?
C29 C30 C31 120.7(8) . . ?
C31 C30 H30 121(5) . . ?
C30 C31 H31 122(6) . . ?
C30 C31 C32 120.0(9) . . ?
C32 C31 H31 118(6) . . ?
C27 C32 H32 123(5) . . ?
C31 C32 C27 119.6(9) . . ?
C31 C32 H32 116(5) . . ?
C34 C33 P2 121.2(6) . . ?
C34 C33 C38 119.6(7) . . ?
C38 C33 P2 118.7(5) . . ?
C33 C34 H34 117(5) . . ?
C33 C34 C35 119.2(8) . . ?
C35 C34 H34 123(5) . . ?
C34 C35 H35 119(6) . . ?
C36 C35 C34 120.6(9) . . ?
C36 C35 H35 121(5) . . ?
C35 C36 H36 122(9) . . ?
C35 C36 C37 120.7(8) . . ?
C37 C36 H36 116(9) . . ?
C36 C37 H37 121(6) . . ?
C36 C37 C38 119.6(8) . . ?
C38 C37 H37 119(7) . . ?
C33 C38 C37 120.3(8) . . ?
C33 C38 H38 116(6) . . ?
C37 C38 H38 123(6) . . ?
N3B O4A U1 97.8(16) . . ?
N3B O6A U1 101.9(15) . . ?
O6A N3B O4A 109(2) . . ?
O5A N3B O4A 120(3) . . ?
O5A N3B O6A 127(3) . . ?
N3A O4B U1 95.4(19) . . ?
N3A O6B U1 90.9(15) . . ?
O4B N3A U1 61.0(15) . . ?
O4B N3A O6B 121(3) . . ?
O4B N3A O5B 123(3) . . ?
O6B N3A U1 61.5(13) . . ?
O5B N3A U1 171(3) . . ?
O5B N3A O6B 113(3) . . ?
U1 O1A U1 139.9(5) 2_757 . ?
O1A O1A U1 73.1(9) 2_757 2_757 ?
O1A O1A U1 66.8(8) 2_757 . ?
O1B O1A U1 73.2(5) 2_757 . ?
O1B O1A U1 88.9(15) . 2_757 ?
O1B O1A U1 72.4(5) 2_757 2_757 ?
O1B O1A U1 75.8(14) . . ?
O1B O1A O1A 30.7(6) 2_757 2_757 ?
O1B O1A O1A 67.0(13) . 2_757 ?
O1B O1A O1B 97.6(16) . 2_757 ?
U1 O1B U1 135.5(6) . 2_757 ?
O1A O1B U1 69.9(5) 2_757 . ?
O1A O1B U1 70.6(6) 2_757 2_757 ?
O1A O1B U1 71.1(14) . 2_757 ?
O1A O1B U1 84.0(15) . . ?
O1A O1B O1A 82.4(16) . 2_757 ?
O1A O1B O1B 27.1(6) 2_757 2_757 ?
O1A O1B O1B 55.3(13) . 2_757 ?
O1B O1B U1 64.9(7) 2_757 2_757 ?
O1B O1B U1 70.6(7) 2_757 . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O4A N3B O6A 14(3) . . . . ?
U1 O4A N3B O5A 172(3) . . . . ?
U1 O6A N3B O4A -14(3) . . . . ?
U1 O6A N3B O5A -170(4) . . . . ?
U1 O4B N3A O6B -15(5) . . . . ?
U1 O4B N3A O5B -170(5) . . . . ?
U1 O6B N3A O4B 14(5) . . . . ?
U1 O6B N3A O5B 173(4) . . . . ?
U1 O1A O1B U1 142.5(3) . . . 2_757 ?
U1 O1A O1B U1 -142.5(3) 2_757 . . . ?
U1 O1A O1B O1A -72.1(5) 2_757 . . 2_757 ?
U1 O1A O1B O1A 70.5(5) . . . 2_757 ?
U1 O1A O1B O1B -72.1(5) 2_757 . . 2_757 ?
U1 O1A O1B O1B 70.5(5) . . . 2_757 ?
P1 C3 C8 C7 179.1(7) . . . . ?
P1 C9 C10 C11 -179.2(6) . . . . ?
P1 C9 C14 C13 177.9(6) . . . . ?
P1 C15 C16 C17 178.0(7) . . . . ?
P1 C15 C20 C19 -178.5(7) . . . . ?
P2 C27 C28 C29 -178.0(6) . . . . ?
P2 C27 C32 C31 179.6(7) . . . . ?
P2 C33 C34 C35 -171.2(7) . . . . ?
P2 C33 C38 C37 169.7(6) . . . . ?
N4 P1 C3 C4 4.6(8) . . . . ?
N4 P1 C3 C8 -174.7(6) . . . . ?
N4 P1 C9 C10 84.5(7) . . . . ?
N4 P1 C9 C14 -93.0(7) . . . . ?
N4 P1 C15 C16 175.0(6) . . . . ?
N4 P1 C15 C20 -8.0(7) . . . . ?
N4 P2 C27 C28 -30.1(6) . . . . ?
N4 P2 C27 C32 153.0(6) . . . . ?
N4 P2 C21 C26 160.8(5) . . . . ?
N4 P2 C21 C22 -22.0(6) . . . . ?
N4 P2 C33 C34 95.2(7) . . . . ?
N4 P2 C33 C38 -76.3(7) . . . . ?
C4 C3 C8 C7 -0.2(13) . . . . ?
C3 P1 N4 P2 158.0(6) . . . . ?
C3 P1 C9 C10 -34.1(7) . . . . ?
C3 P1 C9 C14 148.4(6) . . . . ?
C3 P1 C15 C16 -67.5(7) . . . . ?
C3 P1 C15 C20 109.5(7) . . . . ?
C3 C4 C5 C6 2.5(17) . . . . ?
C3 C8 C7 C6 0.5(16) . . . . ?
C8 C7 C6 C5 0.8(18) . . . . ?
C7 C6 C5 C4 -2.3(19) . . . . ?
C5 C4 C3 P1 179.4(8) . . . . ?
C5 C4 C3 C8 -1.3(14) . . . . ?
C9 P1 N4 P2 40.3(7) . . . . ?
C9 P1 C3 C4 129.9(7) . . . . ?
C9 P1 C3 C8 -49.5(7) . . . . ?
C9 P1 C15 C16 45.6(7) . . . . ?
C9 P1 C15 C20 -137.4(6) . . . . ?
C9 C10 C11 C12 1.8(13) . . . . ?
C10 C9 C14 C13 0.4(11) . . . . ?
C10 C11 C12 C13 -0.6(13) . . . . ?
C11 C12 C13 C14 -0.8(13) . . . . ?
C12 C13 C14 C9 0.8(12) . . . . ?
C14 C9 C10 C11 -1.7(11) . . . . ?
C15 P1 N4 P2 -83.4(6) . . . . ?
C15 P1 C3 C4 -115.9(7) . . . . ?
C15 P1 C3 C8 64.7(7) . . . . ?
C15 P1 C9 C10 -149.5(6) . . . . ?
C15 P1 C9 C14 33.0(7) . . . . ?
C15 C16 C17 C18 0.3(15) . . . . ?
C16 C15 C20 C19 -1.4(13) . . . . ?
C16 C17 C18 C19 -1.1(16) . . . . ?
C17 C18 C19 C20 0.7(16) . . . . ?
C18 C19 C20 C15 0.6(15) . . . . ?
C20 C15 C16 C17 1.0(13) . . . . ?
C27 P2 N4 P1 165.8(6) . . . . ?
C27 P2 C21 C26 -81.4(6) . . . . ?
C27 P2 C21 C22 95.8(6) . . . . ?
C27 P2 C33 C34 -22.8(8) . . . . ?
C27 P2 C33 C38 165.7(6) . . . . ?
C27 C28 C29 C30 0.5(13) . . . . ?
C26 C25 C24 C23 -2.6(12) . . . . ?
C25 C26 C21 P2 176.0(6) . . . . ?
C25 C26 C21 C22 -1.2(10) . . . . ?
C25 C24 C23 C22 1.8(12) . . . . ?
C24 C23 C22 C21 -0.6(11) . . . . ?
C23 C22 C21 P2 -176.9(5) . . . . ?
C23 C22 C21 C26 0.3(10) . . . . ?
C21 P2 N4 P1 -75.5(6) . . . . ?
C21 P2 C27 C28 -151.4(5) . . . . ?
C21 P2 C27 C32 31.7(7) . . . . ?
C21 P2 C33 C34 -139.4(7) . . . . ?
C21 P2 C33 C38 49.2(7) . . . . ?
C21 C26 C25 C24 2.3(11) . . . . ?
C28 C27 C32 C31 2.8(12) . . . . ?
C28 C29 C30 C31 -1.5(15) . . . . ?
C29 C30 C31 C32 3.3(16) . . . . ?
C30 C31 C32 C27 -3.9(15) . . . . ?
C32 C27 C28 C29 -1.1(11) . . . . ?
C33 P2 N4 P1 47.5(7) . . . . ?
C33 P2 C27 C28 92.3(6) . . . . ?
C33 P2 C27 C32 -84.5(7) . . . . ?
C33 P2 C21 C26 34.5(6) . . . . ?
C33 P2 C21 C22 -148.3(5) . . . . ?
C33 C34 C35 C36 1.9(16) . . . . ?
C34 C33 C38 C37 -1.9(12) . . . . ?
C34 C35 C36 C37 -2.1(17) . . . . ?
C35 C36 C37 C38 0.4(15) . . . . ?
C36 C37 C38 C33 1.6(13) . . . . ?
C38 C33 C34 C35 0.2(13) . . . . ?
O1A O1A O1B U1 72.1(5) 2_757 . . 2_757 ?
O1A O1A O1B U1 -70.5(5) 2_757 . . . ?
O1A O1A O1B O1B -0.003(3) 2_757 . . 2_757 ?
O1B O1A O1B U1 -70.5(5) 2_757 . . . ?
O1B O1A O1B U1 72.1(5) 2_757 . . 2_757 ?
O1B O1A O1B O1A 0.003(2) 2_757 . . 2_757 ?

_exptl_crystal_recrystallization_method 'Slow evaporation from methanol'
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dimethylbipy
_database_code_depnum_ccdc_archive 'CCDC 1538023'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;
_audit_creation_date             2017-02-15
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 Au2 N8 O6 U2'
_chemical_formula_sum            'C28 H26 Au2 N8 O6 U2'
_chemical_formula_weight         1440.57
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   12.4180(4)
_cell_length_b                   11.3951(3)
_cell_length_c                   12.7018(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.867(2)
_cell_angle_gamma                90
_cell_volume                     1690.39(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6091
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      39.51
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.255
_exptl_absorpt_correction_T_max  0.747914
_exptl_absorpt_correction_T_min  0.266999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
TWINABS-2012/1 (Bruker) was used for absorption correction.
wR2(int) was 0.1312 before and 0.1052 after correction.
HKLF 5 dataset constructed from all observations involving domain 2
Reflections merged according to point-group 2/m   
Single reflections that also occur in composites omitted
 Additional spherical absorption correction applied with mu*r =  0.2000
;
_exptl_crystal_colour            'dull light yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_preparation       'Solvothermal from MeCN'
_exptl_crystal_recrystallization_method 'Solvothermal from MeCN'
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.123
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12519
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.132
_diffrn_reflns_theta_min         1.982
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_special_details          
"Cell remeasured from run's images. CellNow used."
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9618
_reflns_number_total             12519
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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, 2014)'
_computing_structure_solution    
'XT (Version older then 2014/4) (Sheldrick, 2015)'
_refine_diff_density_max         6.135
_refine_diff_density_min         -5.048
_refine_diff_density_rms         0.457
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         12519
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.062
_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)+(0.1008P)²+1.9259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1634
_refine_special_details          ', Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5067(12) 0.4933(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O3-H3A
 1.02 with sigma of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C6(H6), C5(H5), C10(H10), C12(H12)
4.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

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
Au1 Au 0.57562(3) 0.87387(3) 1.01386(3) 0.02060(8) Uani 1 1 d . . . . .
H3A H 0.516(17) 0.914(18) 0.350(16) 0.10(9) Uiso 1 1 d D . . . .
C1 C 0.5979(9) 0.8700(9) 1.1751(8) 0.0220(17) Uani 1 1 d . . . . .
U1 U 0.45668(3) 0.85281(2) 0.54539(2) 0.01203(6) Uani 1 1 d . . . . .
N1 N 0.6076(10) 0.8675(9) 1.2689(7) 0.0272(18) Uani 1 1 d . . . . .
O1 O 0.5931(5) 0.7896(6) 0.5680(6) 0.0196(12) Uani 1 1 d . . . . .
C3 C 0.3700(7) 0.7367(8) 0.2765(7) 0.0181(14) Uani 1 1 d . . . . .
H3 H 0.3784 0.8174 0.2622 0.022 Uiso 1 1 calc R U . . .
N3 N 0.3774(6) 0.7056(6) 0.3813(6) 0.0144(11) Uani 1 1 d . . . . .
O3 O 0.4772(6) 0.9558(5) 0.3978(5) 0.0175(11) Uani 1 1 d D . . . .
O2 O 0.3171(6) 0.9047(6) 0.5241(6) 0.0212(12) Uani 1 1 d . . . . .
N2 N 0.5175(9) 0.8562(8) 0.7559(7) 0.0254(17) Uani 1 1 d . . . . .
C2 C 0.5437(10) 0.8657(9) 0.8510(7) 0.0225(16) Uani 1 1 d . . . . .
C9 C 0.3464(10) 0.4478(8) 0.5435(11) 0.028(2) Uani 1 1 d . . . . .
H9 H 0.3306 0.3873 0.4888 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3666(8) 0.5615(8) 0.5154(7) 0.0177(13) Uani 1 1 d . . . . .
C7 C 0.3640(7) 0.5920(8) 0.4019(7) 0.0160(13) Uani 1 1 d . . . . .
C6 C 0.3441(9) 0.5066(9) 0.3179(9) 0.0242(18) Uani 1 1 d . . . . .
H6 H 0.3347 0.4265 0.3336 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3385(9) 0.5413(10) 0.2108(8) 0.0252(19) Uani 1 1 d . . . . .
H5 H 0.3261 0.4844 0.1531 0.030 Uiso 1 1 calc R U . . .
N4 N 0.3894(6) 0.6488(6) 0.5916(7) 0.0169(11) Uani 1 1 d . . . . .
C4 C 0.3510(7) 0.6586(10) 0.1885(8) 0.0214(16) Uani 1 1 d . . . . .
C10 C 0.3494(9) 0.4227(8) 0.6503(10) 0.0264(19) Uani 1 1 d . . . . .
H10 H 0.3381 0.3444 0.6701 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3688(8) 0.5110(8) 0.7289(9) 0.0213(15) Uani 1 1 d . . . . .
C12 C 0.3882(8) 0.6232(8) 0.6957(9) 0.0206(15) Uani 1 1 d . . . . .
H12 H 0.4014 0.6852 0.7487 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3454(9) 0.6992(11) 0.0739(8) 0.027(2) Uani 1 1 d . . . . .
H13A H 0.2788 0.6638 0.0173 0.040 Uiso 1 1 calc R U . . .
H13B H 0.4153 0.6753 0.0602 0.040 Uiso 1 1 calc R U . . .
H13C H 0.3385 0.7849 0.0697 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3717(10) 0.4913(11) 0.8462(10) 0.032(2) Uani 1 1 d . . . . .
H14A H 0.2933 0.4899 0.8477 0.048 Uiso 1 1 calc R U . . .
H14B H 0.4145 0.5549 0.8943 0.048 Uiso 1 1 calc R U . . .
H14C H 0.4091 0.4161 0.8737 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C2 1.971(9) . ?
Au1 C1 1.972(9) . ?
Au1 Au1 3.3859(8) 3_677 ?
C1 N1 1.156(12) . ?
C1 C2 3.445(14) 3_677 ?
U1 O2 1.762(7) . ?
U1 O1 1.772(6) . ?
U1 O3 2.298(6) . ?
U1 O3 2.356(6) 3_676 ?
U1 N2 2.520(9) . ?
U1 N3 2.595(7) . ?
U1 N4 2.604(7) . ?
U1 U1 3.8187(6) 3_676 ?
N1 N2 3.478(15) 3_677 ?
C3 N3 1.350(11) . ?
C3 C4 1.385(12) . ?
C3 H3 0.9500 . ?
N3 C7 1.342(11) . ?
O3 U1 2.356(6) 3_676 ?
O3 O3 2.660(11) 3_676 ?
O3 H3A 1.02(2) . ?
N2 C2 1.145(12) . ?
C9 C10 1.375(17) . ?
C9 C8 1.389(13) . ?
C9 H9 0.9500 . ?
C8 N4 1.349(11) . ?
C8 C7 1.472(13) . ?
C7 C6 1.403(12) . ?
C6 C5 1.395(15) . ?
C6 H6 0.9500 . ?
C5 C4 1.387(16) . ?
C5 H5 0.9500 . ?
N4 C12 1.359(13) . ?
C4 C13 1.506(14) . ?
C10 C11 1.380(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(13) . ?
C11 C14 1.496(15) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Au1 C1 174.8(4) . . ?
C2 Au1 Au1 91.4(3) . 3_677 ?
C1 Au1 Au1 90.2(3) . 3_677 ?
N1 C1 Au1 178.1(10) . . ?
N1 C1 C2 89.6(8) . 3_677 ?
Au1 C1 C2 89.6(3) . 3_677 ?
O2 U1 O1 175.5(3) . . ?
O2 U1 O3 94.6(3) . . ?
O1 U1 O3 88.6(3) . . ?
O2 U1 O3 87.6(3) . 3_676 ?
O1 U1 O3 96.4(3) . 3_676 ?
O3 U1 O3 69.7(2) . 3_676 ?
O2 U1 N2 94.7(3) . . ?
O1 U1 N2 84.8(3) . . ?
O3 U1 N2 141.4(3) . . ?
O3 U1 N2 73.3(3) 3_676 . ?
O2 U1 N3 90.5(3) . . ?
O1 U1 N3 87.0(3) . . ?
O3 U1 N3 78.0(2) . . ?
O3 U1 N3 147.4(2) 3_676 . ?
N2 U1 N3 139.2(3) . . ?
O2 U1 N4 87.7(3) . . ?
O1 U1 N4 87.9(3) . . ?
O3 U1 N4 140.6(2) . . ?
O3 U1 N4 149.6(2) 3_676 . ?
N2 U1 N4 77.2(3) . . ?
N3 U1 N4 62.7(2) . . ?
O2 U1 U1 91.3(3) . 3_676 ?
O1 U1 U1 93.1(2) . 3_676 ?
O3 U1 U1 35.35(15) . 3_676 ?
O3 U1 U1 34.36(14) 3_676 3_676 ?
N2 U1 U1 107.1(2) . 3_676 ?
N3 U1 U1 113.22(16) . 3_676 ?
N4 U1 U1 175.73(17) . 3_676 ?
C1 N1 N2 89.8(8) . 3_677 ?
N3 C3 C4 124.2(9) . . ?
N3 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C7 N3 C3 118.4(7) . . ?
C7 N3 U1 120.3(5) . . ?
C3 N3 U1 120.1(6) . . ?
U1 O3 U1 110.3(2) . 3_676 ?
U1 O3 O3 56.2(2) . 3_676 ?
U1 O3 O3 54.1(2) 3_676 3_676 ?
U1 O3 H3A 117(10) . . ?
U1 O3 H3A 116(10) 3_676 . ?
O3 O3 H3A 141(10) 3_676 . ?
C2 N2 U1 175.4(9) . . ?
N2 C2 Au1 174.6(10) . . ?
C10 C9 C8 120.0(10) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N4 C8 C9 121.0(9) . . ?
N4 C8 C7 117.3(8) . . ?
C9 C8 C7 121.7(8) . . ?
N3 C7 C6 121.4(8) . . ?
N3 C7 C8 117.1(7) . . ?
C6 C7 C8 121.4(8) . . ?
C5 C6 C7 118.9(9) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C4 C5 C6 120.0(8) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C8 N4 C12 118.1(8) . . ?
C8 N4 U1 120.1(6) . . ?
C12 N4 U1 121.4(6) . . ?
C3 C4 C5 117.0(9) . . ?
C3 C4 C13 121.5(10) . . ?
C5 C4 C13 121.5(9) . . ?
C9 C10 C11 120.1(9) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 117.2(9) . . ?
C10 C11 C14 123.4(9) . . ?
C12 C11 C14 119.4(10) . . ?
N4 C12 C11 123.4(9) . . ?
N4 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 N2 -3.9(4) 3_677 . . 3_677 ?
C4 C3 N3 C7 -0.9(13) . . . . ?
C4 C3 N3 U1 166.6(7) . . . . ?
C10 C9 C8 N4 0.1(16) . . . . ?
C10 C9 C8 C7 -179.9(10) . . . . ?
C3 N3 C7 C6 0.8(13) . . . . ?
U1 N3 C7 C6 -166.7(7) . . . . ?
C3 N3 C7 C8 -176.9(8) . . . . ?
U1 N3 C7 C8 15.6(10) . . . . ?
N4 C8 C7 N3 -4.1(12) . . . . ?
C9 C8 C7 N3 175.9(9) . . . . ?
N4 C8 C7 C6 178.2(8) . . . . ?
C9 C8 C7 C6 -1.8(14) . . . . ?
N3 C7 C6 C5 0.1(14) . . . . ?
C8 C7 C6 C5 177.7(9) . . . . ?
C7 C6 C5 C4 -0.8(15) . . . . ?
C9 C8 N4 C12 -2.2(14) . . . . ?
C7 C8 N4 C12 177.8(8) . . . . ?
C9 C8 N4 U1 170.8(8) . . . . ?
C7 C8 N4 U1 -9.2(10) . . . . ?
N3 C3 C4 C5 0.2(13) . . . . ?
N3 C3 C4 C13 -179.1(9) . . . . ?
C6 C5 C4 C3 0.6(14) . . . . ?
C6 C5 C4 C13 180.0(9) . . . . ?
C8 C9 C10 C11 2.1(17) . . . . ?
C9 C10 C11 C12 -2.0(15) . . . . ?
C9 C10 C11 C14 179.1(10) . . . . ?
C8 N4 C12 C11 2.3(14) . . . . ?
U1 N4 C12 C11 -170.6(7) . . . . ?
C10 C11 C12 N4 -0.3(14) . . . . ?
C14 C11 C12 N4 178.7(9) . . . . ?
U1 U1 Au1 Au1 53.485(17) 3_676 . . 3_677 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A N1 1.02(2) 1.85(6) 2.849(11) 167(20) 1_554

_olex2_date_sample_completion    2015-01-25
_olex2_date_sample_data_collection 2015-01-25
_olex2_date_sample_submission    2015-01-24
_olex2_exptl_crystal_mounting_method 
'MiTeGen dual-thickness MicroMount using parabar oil'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5067(12)
2 0.4933(12)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PPNChain11_NoDisord
_database_code_depnum_ccdc_archive 'CCDC 1538019'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;
_audit_creation_date             2017-03-06
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6

_vrf_PLAT094_PPNChain11_NoDisord 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.01 Report
RESPONSE: No twinning found with either Cell Now or a manual examination 
with RLATT. Residual peaks are likely due to truncation of data due to 
using a copper source which limited how far out I could collect data.
;
_vrf_PLAT242_PPNChain11_NoDisord 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         U1 Check 
RESPONSE: This is due to the fact that other atoms are disordered around
	the uranium centre, with the uranium itself unmoving.
An attempt to model this disorder was made, 
	but lead to a less satisfactory model, 
	with large, prolate ellipsoids on many atoms.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Au C2 N4 O8 U, C36 H30 N P2'
_chemical_formula_sum            'C38 H30 Au N5 O8 P2 U'
_chemical_formula_weight         1181.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8363(3)
_cell_length_b                   12.6558(3)
_cell_length_c                   14.7514(4)
_cell_angle_alpha                99.118(2)
_cell_angle_beta                 110.205(2)
_cell_angle_gamma                92.652(2)
_cell_volume                     2035.34(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    298(10)
_cell_measurement_theta_max      69.245
_cell_measurement_theta_min      3.249
_shelx_estimated_absorpt_T_max   0.609
_shelx_estimated_absorpt_T_min   0.215
_exptl_absorpt_coefficient_mu    19.003
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1146 before and 0.0673 after correction. 
The Ratio of minimum to maximum transmission is 0.6258.
The λ/2 correction factor is Not present.'
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1116
_exptl_crystal_preparation       'Slow evaporation to dryness from acetone'
_exptl_crystal_recrystallization_method 
'Slow evaporation to dryness from acetone'
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52146
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.590
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_min         3.249
_diffrn_ambient_temperature      298(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD cu'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          
;
Cell re-determined from experimental images. 
298.15K is a placeholder value since the cryostream was not in use. 
The actual temperature of the room would be closer to 20C.'
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6027
_reflns_number_total             7035
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XT 2014/5 (Sheldrick, 2015)'
_refine_diff_density_max         2.080
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         7035
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0740
_refine_ls_restrained_S_all      1.030
_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)+(0.0419P)²+3.3060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C4-H4 = C5-H5 = C6-H6 = C7-H7 = C8-H8 = C12-H12 = C8-H8 = C7-H7 = C6-H6 = C5-
 H5 = C4-H4 = C9-H9 = C10-H10 = C11-H11 = C12-H12 = C13-H13 = C16-H16 = C17-H17
 = C18-H18 = C19-H19 = C20-H20 = C34-H34 = C35-H35 = C36-H36 = C37-H37 = C38-
 H38 = C28-H28 = C29-H29 = C30-H30 = C32-H32 = C22-H22 = C23-H23 = C24-H24 =
 C25-H25 = C26-H26
 0.95 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.000000 0.000000 0.500000 0.04737(10) Uani 1 2 d S . P . .
Au1 Au 0.71099(2) 0.02300(2) 0.71879(2) 0.05255(9) Uani 1 1 d . . . . .
C1 C 0.7788(6) 0.0105(5) 0.6119(5) 0.0579(16) Uani 1 1 d . . . . .
P1 P 0.72467(12) 0.64875(10) 0.75109(10) 0.0360(3) Uani 1 1 d . . . . .
N1 N 0.8222(5) 0.0020(5) 0.5541(4) 0.0648(15) Uani 1 1 d . . . . .
U2 U 0.500000 0.000000 1.000000 0.04682(9) Uani 1 2 d S . P . .
C2 C 0.6458(6) 0.0324(5) 0.8258(5) 0.0556(16) Uani 1 1 d . . . . .
P2 P 0.67606(12) 0.45796(11) 0.82674(10) 0.0377(3) Uani 1 1 d . . . . .
N2 N 0.6053(5) 0.0355(5) 0.8857(4) 0.0631(15) Uani 1 1 d . . . . .
C3 C 0.8518(5) 0.7434(4) 0.8299(4) 0.0394(12) Uani 1 1 d . . . . .
H4 H 0.880(5) 0.805(4) 0.7214(13) 0.038(15) Uiso 1 1 d D . . . .
C4 C 0.9075(6) 0.8126(5) 0.7906(5) 0.0548(16) Uani 1 1 d D . . . .
H5 H 1.035(7) 0.927(5) 0.815(5) 0.09(3) Uiso 1 1 d D . . . .
N5 N 0.6761(4) 0.5791(4) 0.8128(3) 0.0429(10) Uani 1 1 d . . . . .
C5 C 1.0060(7) 0.8838(6) 0.8515(6) 0.0682(19) Uani 1 1 d D . . . .
H8 H 0.858(5) 0.701(4) 0.959(4) 0.055(18) Uiso 1 1 d D . . . .
C8 C 0.8932(6) 0.7481(5) 0.9306(5) 0.0554(16) Uani 1 1 d D . . . .
H7 H 1.020(6) 0.820(6) 1.0586(16) 0.07(2) Uiso 1 1 d D . . . .
C7 C 0.9927(7) 0.8201(7) 0.9903(6) 0.073(2) Uani 1 1 d D . . . .
H6 H 1.120(5) 0.929(6) 0.996(5) 0.11(3) Uiso 1 1 d D . . . .
C6 C 1.0484(7) 0.8865(6) 0.9507(6) 0.076(2) Uani 1 1 d D . . . .
C9 C 0.6006(6) 0.7551(5) 0.6007(5) 0.0540(15) Uani 1 1 d D . . . .
H9 H 0.659(4) 0.736(5) 0.574(4) 0.060(19) Uiso 1 1 d D . . . .
C10 C 0.5110(7) 0.8157(6) 0.5559(5) 0.0653(18) Uani 1 1 d D . . . .
H10 H 0.514(6) 0.836(5) 0.498(3) 0.06(2) Uiso 1 1 d D . . . .
C11 C 0.4271(7) 0.8445(6) 0.5962(6) 0.070(2) Uani 1 1 d D . . . .
H11 H 0.364(4) 0.886(4) 0.567(4) 0.057(18) Uiso 1 1 d D . . . .
C13 C 0.5204(6) 0.7537(5) 0.7289(5) 0.0521(15) Uani 1 1 d D . . . .
H13 H 0.528(5) 0.732(4) 0.789(2) 0.041(15) Uiso 1 1 d D . . . .
C12 C 0.4309(6) 0.8134(6) 0.6832(5) 0.0621(17) Uani 1 1 d D . . . .
H12 H 0.363(5) 0.824(7) 0.703(6) 0.10(3) Uiso 1 1 d D . . . .
C14 C 0.6060(5) 0.7243(4) 0.6879(4) 0.0417(12) Uani 1 1 d . . . . .
C18 C 0.8229(10) 0.4307(7) 0.5188(6) 0.083(3) Uani 1 1 d D . . . .
H18 H 0.849(8) 0.382(6) 0.476(6) 0.11(3) Uiso 1 1 d D . . . .
C17 C 0.9139(8) 0.4969(7) 0.5937(7) 0.079(2) Uani 1 1 d D . . . .
H17 H 0.999(2) 0.495(6) 0.611(5) 0.07(2) Uiso 1 1 d D . . . .
C16 C 0.8869(6) 0.5669(5) 0.6643(5) 0.0563(16) Uani 1 1 d D . . . .
H16 H 0.949(4) 0.609(4) 0.717(3) 0.051(17) Uiso 1 1 d D . . . .
C15 C 0.7688(5) 0.5700(4) 0.6582(4) 0.0410(12) Uani 1 1 d . . . . .
C19 C 0.7056(8) 0.4333(6) 0.5126(5) 0.0683(19) Uani 1 1 d D . . . .
H19 H 0.641(4) 0.383(5) 0.466(4) 0.07(2) Uiso 1 1 d D . . . .
C20 C 0.6772(6) 0.5020(5) 0.5810(4) 0.0522(15) Uani 1 1 d D . . . .
H20 H 0.594(3) 0.506(6) 0.569(6) 0.09(3) Uiso 1 1 d D . . . .
C21 C 0.5355(5) 0.3788(4) 0.7489(4) 0.0436(13) Uani 1 1 d . . . . .
C22 C 0.4453(5) 0.4268(5) 0.6870(4) 0.0505(15) Uani 1 1 d D . . . .
H22 H 0.456(5) 0.501(2) 0.685(4) 0.048(17) Uiso 1 1 d D . . . .
C23 C 0.3360(6) 0.3673(7) 0.6295(5) 0.068(2) Uani 1 1 d D . . . .
H23 H 0.272(5) 0.403(5) 0.592(5) 0.08(2) Uiso 1 1 d D . . . .
C24 C 0.3168(7) 0.2608(7) 0.6344(6) 0.080(2) Uani 1 1 d D . . . .
H24 H 0.238(3) 0.225(5) 0.601(5) 0.07(2) Uiso 1 1 d D . . . .
C25 C 0.4043(8) 0.2140(7) 0.6953(6) 0.080(2) Uani 1 1 d D . . . .
H25 H 0.402(7) 0.140(2) 0.697(6) 0.09(3) Uiso 1 1 d D . . . .
C26 C 0.5138(6) 0.2722(5) 0.7530(5) 0.0588(17) Uani 1 1 d D . . . .
H26 H 0.574(4) 0.239(4) 0.796(3) 0.040(15) Uiso 1 1 d D . . . .
C27 C 0.6901(5) 0.4535(5) 0.9515(4) 0.0478(14) Uani 1 1 d . . . . .
C28 C 0.6564(6) 0.5372(6) 1.0060(5) 0.0575(17) Uani 1 1 d D . . . .
H28 H 0.632(5) 0.601(3) 0.984(4) 0.035(15) Uiso 1 1 d D . . . .
C29 C 0.6639(7) 0.5316(8) 1.1006(6) 0.077(2) Uani 1 1 d D . . . .
H29 H 0.654(7) 0.597(3) 1.136(5) 0.08(3) Uiso 1 1 d D . . . .
C30 C 0.7016(9) 0.4443(10) 1.1402(6) 0.094(3) Uani 1 1 d D . . . .
H30 H 0.708(6) 0.445(6) 1.206(2) 0.07(2) Uiso 1 1 d D . . . .
C31 C 0.7350(10) 0.3597(9) 1.0875(6) 0.094(3) Uani 1 1 d . . . . .
H31 H 0.760(8) 0.300(8) 1.113(7) 0.10(3) Uiso 1 1 d . . . . .
C32 C 0.7311(8) 0.3649(6) 0.9923(5) 0.071(2) Uani 1 1 d D . . . .
H32 H 0.751(6) 0.306(4) 0.954(5) 0.07(2) Uiso 1 1 d D . . . .
C33 C 0.7995(5) 0.3933(4) 0.8058(4) 0.0423(12) Uani 1 1 d . . . . .
C34 C 0.9148(6) 0.4341(6) 0.8689(5) 0.0599(17) Uani 1 1 d D . . . .
H34 H 0.924(5) 0.487(4) 0.926(3) 0.051(17) Uiso 1 1 d D . . . .
C35 C 1.0148(7) 0.3955(8) 0.8530(6) 0.076(2) Uani 1 1 d D . . . .
H35 H 1.090(4) 0.424(6) 0.903(4) 0.08(2) Uiso 1 1 d D . . . .
C36 C 1.0000(7) 0.3151(7) 0.7736(7) 0.074(2) Uani 1 1 d D . . . .
H36 H 1.063(5) 0.286(6) 0.755(6) 0.09(3) Uiso 1 1 d D . . . .
C37 C 0.8862(8) 0.2765(6) 0.7102(7) 0.073(2) Uani 1 1 d D . . . .
H37 H 0.870(8) 0.227(6) 0.651(4) 0.11(3) Uiso 1 1 d D . . . .
C38 C 0.7845(6) 0.3141(5) 0.7247(5) 0.0569(16) Uani 1 1 d D . . . .
H38 H 0.704(3) 0.291(5) 0.681(4) 0.07(2) Uiso 1 1 d D . . . .
N4 N 0.3111(9) 0.1324(10) 0.9121(8) 0.145(4) Uani 1 1 d . . . . .
O5 O 0.5814(6) 0.1120(5) 1.0839(4) 0.0951(19) Uani 1 1 d . . . . .
O8 O 0.3086(6) 0.0826(7) 0.9792(6) 0.124(3) Uani 1 1 d . . . . .
O7 O 0.2348(10) 0.1898(10) 0.8783(8) 0.203(6) Uani 1 1 d . . . . .
O6 O 0.4007(7) 0.1189(7) 0.8857(6) 0.132(3) Uani 1 1 d . . . . .
O1 O 1.0791(5) 0.0925(4) 0.6068(4) 0.0809(17) Uani 1 1 d . . . . .
O2 O 1.0215(5) 0.1396(4) 0.4036(5) 0.0864(17) Uani 1 1 d . . . . .
O3 O 0.8864(7) 0.2469(6) 0.3478(6) 0.116(2) Uani 1 1 d . . . . .
O4 O 0.8619(6) 0.1359(5) 0.4382(5) 0.101(2) Uani 1 1 d . . . . .
N3 N 0.9221(7) 0.1769(6) 0.3953(6) 0.084(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.739(5) 2_756 ?
U1 O1 1.739(5) . ?
U1 O4 2.488(6) 2_756 ?
U1 O4 2.488(6) . ?
U1 O2 2.493(5) 2_756 ?
U1 O2 2.493(5) . ?
U1 N1 2.495(5) . ?
U1 N1 2.495(5) 2_756 ?
U1 N3 2.925(7) . ?
U1 N3 2.925(7) 2_756 ?
Au1 C2 1.973(6) . ?
Au1 C1 1.990(6) . ?
C1 N1 1.132(8) . ?
P1 N5 1.582(5) . ?
P1 C3 1.799(5) . ?
P1 C15 1.804(5) . ?
P1 C14 1.804(6) . ?
U2 O5 1.721(5) 2_657 ?
U2 O5 1.721(5) . ?
U2 O6 2.467(6) . ?
U2 O6 2.467(6) 2_657 ?
U2 O8 2.482(6) . ?
U2 O8 2.482(6) 2_657 ?
U2 N2 2.498(5) 2_657 ?
U2 N2 2.498(5) . ?
U2 N4 2.918(8) 2_657 ?
U2 N4 2.918(8) . ?
C2 N2 1.138(7) . ?
P2 N5 1.579(5) . ?
P2 C27 1.800(6) . ?
P2 C33 1.801(6) . ?
P2 C21 1.803(5) . ?
C3 C4 1.382(8) . ?
C3 C8 1.385(8) . ?
C4 C5 1.378(9) . ?
C4 H4 0.946(14) . ?
C5 C6 1.368(12) . ?
C5 H5 0.949(15) . ?
C8 C7 1.386(9) . ?
C8 H8 0.948(15) . ?
C7 C6 1.361(12) . ?
C7 H7 0.946(15) . ?
C6 H6 0.951(15) . ?
C9 C10 1.379(10) . ?
C9 C14 1.385(9) . ?
C9 H9 0.93(2) . ?
C10 C11 1.359(11) . ?
C10 H10 0.94(2) . ?
C11 C12 1.387(11) . ?
C11 H11 0.95(2) . ?
C13 C12 1.375(10) . ?
C13 C14 1.385(8) . ?
C13 H13 0.94(2) . ?
C12 H12 0.945(15) . ?
C18 C19 1.362(12) . ?
C18 C17 1.372(13) . ?
C18 H18 0.95(2) . ?
C17 C16 1.391(10) . ?
C17 H17 0.95(2) . ?
C16 C15 1.373(8) . ?
C16 H16 0.93(2) . ?
C15 C20 1.401(8) . ?
C19 C20 1.368(9) . ?
C19 H19 0.95(2) . ?
C20 H20 0.95(2) . ?
C21 C26 1.376(9) . ?
C21 C22 1.380(9) . ?
C22 C23 1.382(9) . ?
C22 H22 0.94(2) . ?
C23 C24 1.374(12) . ?
C23 H23 0.95(2) . ?
C24 C25 1.346(13) . ?
C24 H24 0.94(2) . ?
C25 C26 1.378(10) . ?
C25 H25 0.94(2) . ?
C26 H26 0.94(2) . ?
C27 C32 1.385(10) . ?
C27 C28 1.385(9) . ?
C28 C29 1.380(10) . ?
C28 H28 0.94(2) . ?
C29 C30 1.354(14) . ?
C29 H29 0.94(2) . ?
C30 C31 1.376(15) . ?
C30 H30 0.95(2) . ?
C31 C32 1.400(11) . ?
C31 H31 0.91(10) . ?
C32 H32 0.95(2) . ?
C33 C34 1.379(8) . ?
C33 C38 1.388(8) . ?
C34 C35 1.380(10) . ?
C34 H34 0.95(2) . ?
C35 C36 1.379(12) . ?
C35 H35 0.95(2) . ?
C36 C37 1.361(12) . ?
C36 H36 0.95(2) . ?
C37 C38 1.386(10) . ?
C37 H37 0.95(2) . ?
C38 H38 0.94(2) . ?
N4 O7 1.208(11) . ?
N4 O6 1.259(10) . ?
N4 O8 1.263(10) . ?
O2 N3 1.262(8) . ?
O3 N3 1.217(9) . ?
O4 N3 1.249(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 180.0(3) 2_756 . ?
O1 U1 O4 90.2(3) 2_756 2_756 ?
O1 U1 O4 89.8(3) . 2_756 ?
O1 U1 O4 89.8(3) 2_756 . ?
O1 U1 O4 90.2(3) . . ?
O4 U1 O4 180.0 2_756 . ?
O1 U1 O2 88.4(2) 2_756 2_756 ?
O1 U1 O2 91.6(2) . 2_756 ?
O4 U1 O2 50.41(16) 2_756 2_756 ?
O4 U1 O2 129.59(16) . 2_756 ?
O1 U1 O2 91.6(2) 2_756 . ?
O1 U1 O2 88.4(2) . . ?
O4 U1 O2 129.59(16) 2_756 . ?
O4 U1 O2 50.41(16) . . ?
O2 U1 O2 180.0 2_756 . ?
O1 U1 N1 92.1(2) 2_756 . ?
O1 U1 N1 87.9(2) . . ?
O4 U1 N1 113.74(19) 2_756 . ?
O4 U1 N1 66.26(19) . . ?
O2 U1 N1 63.48(19) 2_756 . ?
O2 U1 N1 116.52(19) . . ?
O1 U1 N1 87.9(2) 2_756 2_756 ?
O1 U1 N1 92.1(2) . 2_756 ?
O4 U1 N1 66.26(19) 2_756 2_756 ?
O4 U1 N1 113.74(19) . 2_756 ?
O2 U1 N1 116.52(19) 2_756 2_756 ?
O2 U1 N1 63.48(19) . 2_756 ?
N1 U1 N1 180.0(4) . 2_756 ?
O1 U1 N3 90.1(3) 2_756 . ?
O1 U1 N3 89.9(3) . . ?
O4 U1 N3 154.96(16) 2_756 . ?
O4 U1 N3 25.05(16) . . ?
O2 U1 N3 154.62(16) 2_756 . ?
O2 U1 N3 25.38(16) . . ?
N1 U1 N3 91.28(19) . . ?
N1 U1 N3 88.72(19) 2_756 . ?
O1 U1 N3 89.9(3) 2_756 2_756 ?
O1 U1 N3 90.1(3) . 2_756 ?
O4 U1 N3 25.04(16) 2_756 2_756 ?
O4 U1 N3 154.95(16) . 2_756 ?
O2 U1 N3 25.38(16) 2_756 2_756 ?
O2 U1 N3 154.62(16) . 2_756 ?
N1 U1 N3 88.72(19) . 2_756 ?
N1 U1 N3 91.28(19) 2_756 2_756 ?
N3 U1 N3 180.0 . 2_756 ?
C2 Au1 C1 178.6(3) . . ?
N1 C1 Au1 176.8(7) . . ?
N5 P1 C3 111.1(3) . . ?
N5 P1 C15 113.9(2) . . ?
C3 P1 C15 108.2(3) . . ?
N5 P1 C14 108.9(3) . . ?
C3 P1 C14 107.8(2) . . ?
C15 P1 C14 106.7(3) . . ?
C1 N1 U1 153.1(6) . . ?
O5 U2 O5 180.0 2_657 . ?
O5 U2 O6 90.9(3) 2_657 . ?
O5 U2 O6 89.1(3) . . ?
O5 U2 O6 89.1(3) 2_657 2_657 ?
O5 U2 O6 90.9(3) . 2_657 ?
O6 U2 O6 180.0 . 2_657 ?
O5 U2 O8 89.4(3) 2_657 . ?
O5 U2 O8 90.6(3) . . ?
O6 U2 O8 50.73(19) . . ?
O6 U2 O8 129.27(19) 2_657 . ?
O5 U2 O8 90.6(3) 2_657 2_657 ?
O5 U2 O8 89.4(3) . 2_657 ?
O6 U2 O8 129.27(19) . 2_657 ?
O6 U2 O8 50.73(19) 2_657 2_657 ?
O8 U2 O8 180.0(3) . 2_657 ?
O5 U2 N2 90.4(2) 2_657 2_657 ?
O5 U2 N2 89.6(2) . 2_657 ?
O6 U2 N2 114.5(2) . 2_657 ?
O6 U2 N2 65.5(2) 2_657 2_657 ?
O8 U2 N2 63.80(19) . 2_657 ?
O8 U2 N2 116.20(19) 2_657 2_657 ?
O5 U2 N2 89.6(2) 2_657 . ?
O5 U2 N2 90.4(2) . . ?
O6 U2 N2 65.5(2) . . ?
O6 U2 N2 114.5(2) 2_657 . ?
O8 U2 N2 116.20(19) . . ?
O8 U2 N2 63.80(19) 2_657 . ?
N2 U2 N2 180.0 2_657 . ?
O5 U2 N4 89.6(4) 2_657 2_657 ?
O5 U2 N4 90.4(4) . 2_657 ?
O6 U2 N4 154.7(2) . 2_657 ?
O6 U2 N4 25.3(2) 2_657 2_657 ?
O8 U2 N4 154.6(2) . 2_657 ?
O8 U2 N4 25.4(2) 2_657 2_657 ?
N2 U2 N4 90.8(2) 2_657 2_657 ?
N2 U2 N4 89.2(2) . 2_657 ?
O5 U2 N4 90.4(4) 2_657 . ?
O5 U2 N4 89.6(4) . . ?
O6 U2 N4 25.3(2) . . ?
O6 U2 N4 154.7(2) 2_657 . ?
O8 U2 N4 25.4(2) . . ?
O8 U2 N4 154.6(2) 2_657 . ?
N2 U2 N4 89.2(2) 2_657 . ?
N2 U2 N4 90.8(2) . . ?
N4 U2 N4 180.0 2_657 . ?
N2 C2 Au1 177.9(6) . . ?
N5 P2 C27 108.8(3) . . ?
N5 P2 C33 113.6(2) . . ?
C27 P2 C33 107.0(3) . . ?
N5 P2 C21 111.8(3) . . ?
C27 P2 C21 106.5(3) . . ?
C33 P2 C21 108.8(3) . . ?
C2 N2 U2 167.4(5) . . ?
C4 C3 C8 119.7(5) . . ?
C4 C3 P1 120.3(5) . . ?
C8 C3 P1 119.9(4) . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 122(3) . . ?
C3 C4 H4 118(3) . . ?
P2 N5 P1 135.8(3) . . ?
C6 C5 C4 120.2(7) . . ?
C6 C5 H5 128(5) . . ?
C4 C5 H5 111(5) . . ?
C3 C8 C7 119.3(6) . . ?
C3 C8 H8 122(4) . . ?
C7 C8 H8 119(4) . . ?
C6 C7 C8 120.6(7) . . ?
C6 C7 H7 122(5) . . ?
C8 C7 H7 117(5) . . ?
C7 C6 C5 120.3(6) . . ?
C7 C6 H6 116(6) . . ?
C5 C6 H6 124(6) . . ?
C10 C9 C14 119.8(6) . . ?
C10 C9 H9 121(4) . . ?
C14 C9 H9 119(4) . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 H10 124(4) . . ?
C9 C10 H10 115(4) . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11 122(4) . . ?
C12 C11 H11 117(4) . . ?
C12 C13 C14 120.0(6) . . ?
C12 C13 H13 123(4) . . ?
C14 C13 H13 117(4) . . ?
C13 C12 C11 119.8(7) . . ?
C13 C12 H12 122(6) . . ?
C11 C12 H12 118(6) . . ?
C9 C14 C13 119.6(6) . . ?
C9 C14 P1 121.3(4) . . ?
C13 C14 P1 119.1(5) . . ?
C19 C18 C17 120.5(7) . . ?
C19 C18 H18 124(6) . . ?
C17 C18 H18 115(6) . . ?
C18 C17 C16 120.1(7) . . ?
C18 C17 H17 128(5) . . ?
C16 C17 H17 112(5) . . ?
C15 C16 C17 119.6(7) . . ?
C15 C16 H16 120(4) . . ?
C17 C16 H16 120(4) . . ?
C16 C15 C20 119.4(6) . . ?
C16 C15 P1 123.4(5) . . ?
C20 C15 P1 117.0(4) . . ?
C18 C19 C20 120.3(7) . . ?
C18 C19 H19 123(4) . . ?
C20 C19 H19 117(4) . . ?
C19 C20 C15 120.2(7) . . ?
C19 C20 H20 117(5) . . ?
C15 C20 H20 123(5) . . ?
C26 C21 C22 118.9(5) . . ?
C26 C21 P2 121.4(5) . . ?
C22 C21 P2 119.6(4) . . ?
C21 C22 C23 119.9(6) . . ?
C21 C22 H22 121(4) . . ?
C23 C22 H22 119(4) . . ?
C24 C23 C22 120.1(7) . . ?
C24 C23 H23 120(5) . . ?
C22 C23 H23 119(5) . . ?
C25 C24 C23 120.1(6) . . ?
C25 C24 H24 121(5) . . ?
C23 C24 H24 118(5) . . ?
C24 C25 C26 120.4(7) . . ?
C24 C25 H25 125(5) . . ?
C26 C25 H25 114(5) . . ?
C21 C26 C25 120.5(7) . . ?
C21 C26 H26 119(4) . . ?
C25 C26 H26 120(4) . . ?
C32 C27 C28 119.7(6) . . ?
C32 C27 P2 120.1(5) . . ?
C28 C27 P2 120.1(5) . . ?
C29 C28 C27 119.7(8) . . ?
C29 C28 H28 116(3) . . ?
C27 C28 H28 124(3) . . ?
C30 C29 C28 120.8(8) . . ?
C30 C29 H29 125(5) . . ?
C28 C29 H29 113(5) . . ?
C29 C30 C31 120.6(8) . . ?
C29 C30 H30 118(4) . . ?
C31 C30 H30 122(4) . . ?
C30 C31 C32 119.5(10) . . ?
C30 C31 H31 121(6) . . ?
C32 C31 H31 119(6) . . ?
C27 C32 C31 119.5(8) . . ?
C27 C32 H32 120(5) . . ?
C31 C32 H32 121(5) . . ?
C34 C33 C38 119.4(6) . . ?
C34 C33 P2 116.9(4) . . ?
C38 C33 P2 123.3(5) . . ?
C33 C34 C35 120.6(7) . . ?
C33 C34 H34 118(4) . . ?
C35 C34 H34 121(4) . . ?
C36 C35 C34 120.1(7) . . ?
C36 C35 H35 125(5) . . ?
C34 C35 H35 115(5) . . ?
C37 C36 C35 119.3(7) . . ?
C37 C36 H36 115(5) . . ?
C35 C36 H36 126(5) . . ?
C36 C37 C38 121.6(7) . . ?
C36 C37 H37 123(6) . . ?
C38 C37 H37 115(6) . . ?
C37 C38 C33 119.0(7) . . ?
C37 C38 H38 124(4) . . ?
C33 C38 H38 117(4) . . ?
O7 N4 O6 123.4(9) . . ?
O7 N4 O8 122.1(9) . . ?
O6 N4 O8 114.5(8) . . ?
O7 N4 U2 177.9(13) . . ?
O6 N4 U2 56.9(4) . . ?
O8 N4 U2 57.6(4) . . ?
N4 O8 U2 97.0(5) . . ?
N4 O6 U2 97.8(5) . . ?
N3 O2 U1 96.8(4) . . ?
N3 O4 U1 97.4(5) . . ?
O3 N3 O4 122.2(7) . . ?
O3 N3 O2 122.5(6) . . ?
O4 N3 O2 115.3(7) . . ?
O3 N3 U1 176.9(7) . . ?
O4 N3 U1 57.5(4) . . ?
O2 N3 U1 57.8(4) . . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 P1 C3 C4 -179.7(5) . . . . ?
C15 P1 C3 C4 54.6(6) . . . . ?
C14 P1 C3 C4 -60.4(6) . . . . ?
N5 P1 C3 C8 -0.6(6) . . . . ?
C15 P1 C3 C8 -126.3(5) . . . . ?
C14 P1 C3 C8 118.7(5) . . . . ?
C8 C3 C4 C5 1.7(10) . . . . ?
P1 C3 C4 C5 -179.1(6) . . . . ?
C27 P2 N5 P1 145.8(4) . . . . ?
C33 P2 N5 P1 26.7(5) . . . . ?
C21 P2 N5 P1 -96.9(5) . . . . ?
C3 P1 N5 P2 -109.7(4) . . . . ?
C15 P1 N5 P2 12.8(6) . . . . ?
C14 P1 N5 P2 131.7(4) . . . . ?
C3 C4 C5 C6 -0.2(12) . . . . ?
C4 C3 C8 C7 -2.0(10) . . . . ?
P1 C3 C8 C7 178.8(6) . . . . ?
C3 C8 C7 C6 0.8(12) . . . . ?
C8 C7 C6 C5 0.7(13) . . . . ?
C4 C5 C6 C7 -1.0(13) . . . . ?
C14 C9 C10 C11 -0.7(11) . . . . ?
C9 C10 C11 C12 0.2(12) . . . . ?
C14 C13 C12 C11 -0.3(10) . . . . ?
C10 C11 C12 C13 0.3(11) . . . . ?
C10 C9 C14 C13 0.7(9) . . . . ?
C10 C9 C14 P1 -177.9(5) . . . . ?
C12 C13 C14 C9 -0.2(9) . . . . ?
C12 C13 C14 P1 178.5(5) . . . . ?
N5 P1 C14 C9 -152.6(5) . . . . ?
C3 P1 C14 C9 86.8(5) . . . . ?
C15 P1 C14 C9 -29.3(5) . . . . ?
N5 P1 C14 C13 28.7(5) . . . . ?
C3 P1 C14 C13 -91.9(5) . . . . ?
C15 P1 C14 C13 152.1(4) . . . . ?
C19 C18 C17 C16 0.4(13) . . . . ?
C18 C17 C16 C15 -0.5(12) . . . . ?
C17 C16 C15 C20 0.3(10) . . . . ?
C17 C16 C15 P1 174.5(6) . . . . ?
N5 P1 C15 C16 -109.4(5) . . . . ?
C3 P1 C15 C16 14.6(6) . . . . ?
C14 P1 C15 C16 130.4(5) . . . . ?
N5 P1 C15 C20 64.9(5) . . . . ?
C3 P1 C15 C20 -171.1(4) . . . . ?
C14 P1 C15 C20 -55.3(5) . . . . ?
C17 C18 C19 C20 0.0(12) . . . . ?
C18 C19 C20 C15 -0.2(11) . . . . ?
C16 C15 C20 C19 0.1(9) . . . . ?
P1 C15 C20 C19 -174.5(5) . . . . ?
N5 P2 C21 C26 -176.7(5) . . . . ?
C27 P2 C21 C26 -58.0(6) . . . . ?
C33 P2 C21 C26 57.1(6) . . . . ?
N5 P2 C21 C22 0.3(6) . . . . ?
C27 P2 C21 C22 119.0(5) . . . . ?
C33 P2 C21 C22 -126.0(5) . . . . ?
C26 C21 C22 C23 -0.9(9) . . . . ?
P2 C21 C22 C23 -177.9(5) . . . . ?
C21 C22 C23 C24 0.5(11) . . . . ?
C22 C23 C24 C25 0.1(13) . . . . ?
C23 C24 C25 C26 -0.3(14) . . . . ?
C22 C21 C26 C25 0.8(10) . . . . ?
P2 C21 C26 C25 177.8(6) . . . . ?
C24 C25 C26 C21 -0.2(13) . . . . ?
N5 P2 C27 C32 -159.1(5) . . . . ?
C33 P2 C27 C32 -35.9(6) . . . . ?
C21 P2 C27 C32 80.3(6) . . . . ?
N5 P2 C27 C28 22.9(6) . . . . ?
C33 P2 C27 C28 146.0(5) . . . . ?
C21 P2 C27 C28 -97.7(5) . . . . ?
C32 C27 C28 C29 0.0(10) . . . . ?
P2 C27 C28 C29 178.0(5) . . . . ?
C27 C28 C29 C30 -1.3(12) . . . . ?
C28 C29 C30 C31 0.9(14) . . . . ?
C29 C30 C31 C32 0.8(15) . . . . ?
C28 C27 C32 C31 1.7(11) . . . . ?
P2 C27 C32 C31 -176.4(7) . . . . ?
C30 C31 C32 C27 -2.1(14) . . . . ?
N5 P2 C33 C34 63.8(5) . . . . ?
C27 P2 C33 C34 -56.3(5) . . . . ?
C21 P2 C33 C34 -171.0(5) . . . . ?
N5 P2 C33 C38 -109.2(5) . . . . ?
C27 P2 C33 C38 130.8(5) . . . . ?
C21 P2 C33 C38 16.0(6) . . . . ?
C38 C33 C34 C35 -1.1(10) . . . . ?
P2 C33 C34 C35 -174.4(6) . . . . ?
C33 C34 C35 C36 -0.2(12) . . . . ?
C34 C35 C36 C37 1.6(13) . . . . ?
C35 C36 C37 C38 -1.6(13) . . . . ?
C36 C37 C38 C33 0.2(11) . . . . ?
C34 C33 C38 C37 1.2(10) . . . . ?
P2 C33 C38 C37 173.9(5) . . . . ?
O7 N4 O8 U2 -177.5(15) . . . . ?
O6 N4 O8 U2 0.9(13) . . . . ?
O7 N4 O6 U2 177.5(15) . . . . ?
O8 N4 O6 U2 -0.9(13) . . . . ?
U1 O4 N3 O3 176.3(8) . . . . ?
U1 O4 N3 O2 -2.8(8) . . . . ?
U1 O2 N3 O3 -176.3(8) . . . . ?
U1 O2 N3 O4 2.7(8) . . . . ?

_olex2_date_sample_data_collection 2017-02-13
_olex2_date_sample_submission    2017-02-13
_olex2_exptl_crystal_mounting_method 
'Parabar oil on a MiTeGen MicroMeshe polymer mount.'
_olex2_submission_original_sample_id MLB4_88B
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_terpy
_database_code_depnum_ccdc_archive 'CCDC 1538024'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;
_audit_creation_date             2016-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
# start Validation Reply Form
_vrf_PLAT971_terpy               
;
PROBLEM: Check Calcd Residual Density  0.89A From      U1       2.78 eA-3  
RESPONSE: Q peak is at a physically impossible location. 
This is typical of very heavy atom structures.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H22 N7 O8 U2), 4(C2 H3 N), 2(Au C2 N2)'
_chemical_formula_sum            'C72 H56 Au2 N22 O16 U4'
_chemical_formula_weight         2831.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.2358(7)
_cell_length_b                   24.0833(18)
_cell_length_c                   14.6019(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.146(5)
_cell_angle_gamma                90
_cell_volume                     3985.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2309
_cell_measurement_temperature    149.97
_cell_measurement_theta_max      69.39
_cell_measurement_theta_min      3.67
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.958
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. 
wR2(int) was 0.1092 before and 0.0674 after correction. 
The Ratio of minimum to maximum transmission is 0.6709. 
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    2.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_preparation       'Solvothermal from MeCN'
_exptl_crystal_recrystallization_method 
"Solvothermal from MeCN. Note: Crystal size is approximate:crystal was hard to see on camera due to colour.'"
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12620
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         3.671
_diffrn_ambient_temperature      149.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   
'Microfocus sealed X-ray tub fitted with HELIOS multilayer optics'
_diffrn_special_details          'Refound unit cell using frames from run.'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2951
_reflns_number_total             3627
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.867
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.229
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3627
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      0.996
_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)+(0.0546P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1015
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C8(H8), C13(H13), C10(H10), C14(H14),
 C15(H15), C16(H16), C5(H5)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O2 O 0.9826(6) 0.7429(3) 0.9351(6) 0.0358(17) Uani 1 1 d . . . . .
N2 N 0.8805(7) 0.6333(4) 0.8483(6) 0.0308(19) Uani 1 1 d . . . . .
C2 C 0.9770(10) 0.6043(5) 0.8539(8) 0.037(3) Uani 1 1 d . . . . .
H2 H 1.0414 0.6236 0.8474 0.044 Uiso 1 1 calc R . . . .
N3 N 0.7104(8) 0.6969(4) 0.8669(6) 0.0316(19) Uani 1 1 d . . . . .
C3 C 0.9856(12) 0.5482(6) 0.8687(11) 0.051(3) Uani 1 1 d . . . . .
H3 H 1.0539 0.5291 0.8696 0.061 Uiso 1 1 calc R . . . .
O3 O 0.7567(6) 0.7336(3) 0.6937(5) 0.0340(16) Uani 1 1 d . . . . .
C4 C 0.8955(12) 0.5190(6) 0.8825(11) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.8991 0.4798 0.8915 0.065 Uiso 1 1 calc R . . . .
N4 N 0.7385(9) 0.8084(4) 0.8584(7) 0.037(2) Uani 1 1 d . . . . .
O4 O 0.9325(8) 0.8278(3) 0.7821(7) 0.046(2) Uani 1 1 d . . . . .
C6 C 0.7954(9) 0.6060(5) 0.8656(8) 0.033(2) Uani 1 1 d . . . . .
N6 N 0.8123(12) 0.3898(6) 0.8899(10) 0.069(4) Uani 1 1 d . . . . .
C7 C 0.6960(9) 0.6416(5) 0.8683(7) 0.029(2) Uani 1 1 d . . . . .
C9 C 0.5038(10) 0.6528(6) 0.8749(9) 0.045(3) Uani 1 1 d . . . . .
H9 H 0.4327 0.6377 0.8764 0.053 Uiso 1 1 calc R . . . .
C8 C 0.5938(10) 0.6184(5) 0.8729(9) 0.042(3) Uani 1 1 d . . . . .
H8 H 0.5859 0.5792 0.8745 0.050 Uiso 1 1 calc R . . . .
C13 C 0.5612(11) 0.8275(6) 0.8839(9) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.4931 0.8143 0.8933 0.054 Uiso 1 1 calc R . . . .
C12 C 0.6413(8) 0.7899(5) 0.8715(7) 0.029(2) Uani 1 1 d . . . . .
C11 C 0.6208(8) 0.7303(5) 0.8700(6) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.5198(10) 0.7081(6) 0.8748(7) 0.037(3) Uani 1 1 d . . . . .
H10 H 0.4600 0.7322 0.8781 0.045 Uiso 1 1 calc R . . . .
C14 C 0.5807(13) 0.8845(6) 0.8824(9) 0.049(3) Uani 1 1 d . . . . .
H14 H 0.5260 0.9104 0.8898 0.059 Uiso 1 1 calc R . . . .
C15 C 0.6818(12) 0.9025(6) 0.8701(10) 0.048(3) Uani 1 1 d . . . . .
H15 H 0.6982 0.9409 0.8684 0.057 Uiso 1 1 calc R . . . .
C17 C 0.7782(14) 0.3617(7) 0.9352(11) 0.061(4) Uani 1 1 d . . . . .
C16 C 0.7572(12) 0.8633(6) 0.8604(11) 0.049(3) Uani 1 1 d . . . . .
H16 H 0.8280 0.8758 0.8548 0.059 Uiso 1 1 calc R . . . .
C18 C 0.7371(15) 0.3237(7) 0.9904(12) 0.066(4) Uani 1 1 d . . . . .
H18A H 0.7101 0.2895 0.9523 0.099 Uiso 1 1 calc GR . . . .
H18B H 0.6716 0.3405 1.0036 0.099 Uiso 1 1 calc GR . . . .
H18C H 0.8016 0.3151 1.0532 0.099 Uiso 1 1 calc GR . . . .
C5 C 0.7993(11) 0.5500(6) 0.8824(10) 0.049(3) Uani 1 1 d . . . . .
H5 H 0.7364 0.5322 0.8940 0.058 Uiso 1 1 calc R . . . .
N5 N 1.0000 0.8524(7) 0.7500 0.050(4) Uani 1 2 d S T P . .
O5 O 1.0000 0.9163(7) 0.7500 0.097(6) Uani 1 2 d S T P . .
U1 U 0.87535(2) 0.73799(2) 0.81170(2) 0.02393(12) Uani 1 1 d . . . . .
C1 C 0.3466(15) 0.4633(7) 0.4205(12) 0.064(4) Uani 1 1 d . . . . .
Au1 Au 0.5000 0.5000 0.5000 0.0522(2) Uani 1 2 d S T P . .
O1 O 1.0000 0.7119(4) 0.7500 0.031(2) Uani 1 2 d S T P . .
N1 N 0.2616(14) 0.4433(7) 0.3726(13) 0.081(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 U1 1.789(8) . ?
N2 C2 1.348(14) . ?
N2 C6 1.334(14) . ?
N2 U1 2.572(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(18) . ?
N3 C7 1.345(15) . ?
N3 C11 1.374(13) . ?
N3 U1 2.632(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(19) . ?
O3 U1 1.789(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(18) . ?
N4 C12 1.350(14) . ?
N4 C16 1.341(17) . ?
N4 U1 2.647(9) . ?
O4 N5 1.244(11) . ?
O4 U1 2.362(8) . ?
C6 C7 1.500(14) . ?
C6 C5 1.370(18) . ?
N6 C17 1.13(2) . ?
C7 C8 1.393(14) . ?
C9 H9 0.9500 . ?
C9 C8 1.388(18) . ?
C9 C10 1.347(18) . ?
C8 H8 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.396(15) . ?
C13 C14 1.39(2) . ?
C12 C11 1.454(16) . ?
C11 C10 1.373(15) . ?
C10 H10 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.39(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(17) . ?
C17 C18 1.43(2) . ?
C16 H16 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C5 H5 0.9500 . ?
N5 O4 1.244(11) 2_756 ?
N5 O5 1.54(2) . ?
U1 U1 4.0862(5) 2_756 ?
U1 O1 2.137(3) . ?
C1 Au1 2.002(18) . ?
C1 N1 1.12(2) . ?
Au1 C1 2.002(18) 5_666 ?
O1 U1 2.137(3) 2_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N2 U1 118.3(7) . . ?
C6 N2 C2 117.5(10) . . ?
C6 N2 U1 124.2(7) . . ?
N2 C2 H2 118.8 . . ?
N2 C2 C3 122.4(10) . . ?
C3 C2 H2 118.8 . . ?
C7 N3 C11 118.0(9) . . ?
C7 N3 U1 119.8(6) . . ?
C11 N3 U1 120.2(7) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(11) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 121.8 . . ?
C3 C4 C5 116.5(13) . . ?
C5 C4 H4 121.8 . . ?
C12 N4 U1 120.1(7) . . ?
C16 N4 C12 118.4(10) . . ?
C16 N4 U1 121.2(7) . . ?
N5 O4 U1 142.2(8) . . ?
N2 C6 C7 115.0(10) . . ?
N2 C6 C5 122.9(10) . . ?
C5 C6 C7 122.1(10) . . ?
N3 C7 C6 116.9(9) . . ?
N3 C7 C8 121.5(10) . . ?
C8 C7 C6 121.5(11) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C10 C9 C8 118.2(10) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(11) . . ?
C9 C8 H8 120.2 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.4(11) . . ?
N4 C12 C13 120.1(11) . . ?
N4 C12 C11 118.7(9) . . ?
C13 C12 C11 121.2(10) . . ?
N3 C11 C12 116.3(9) . . ?
C10 C11 N3 121.1(11) . . ?
C10 C11 C12 122.5(10) . . ?
C9 C10 C11 121.4(11) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(11) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 118.0(13) . . ?
C16 C15 H15 121.0 . . ?
N6 C17 C18 177(2) . . ?
N4 C16 C15 124.6(12) . . ?
N4 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(12) . . ?
C6 C5 H5 120.0 . . ?
O4 N5 O4 123.0(15) . 2_756 ?
O4 N5 O5 118.5(8) . . ?
O4 N5 O5 118.5(8) 2_756 . ?
O2 U1 N2 84.5(3) . . ?
O2 U1 N3 94.1(3) . . ?
O2 U1 O3 174.1(3) . . ?
O2 U1 N4 89.6(3) . . ?
O2 U1 O4 88.2(4) . . ?
O2 U1 U1 93.3(2) . 2_756 ?
O2 U1 O1 94.3(2) . . ?
N2 U1 N3 62.0(3) . . ?
N2 U1 N4 122.9(3) . . ?
N2 U1 U1 97.33(17) . 2_756 ?
N3 U1 N4 61.9(3) . . ?
N3 U1 U1 157.1(2) . 2_756 ?
O3 U1 N2 95.2(3) . . ?
O3 U1 N3 80.5(3) . . ?
O3 U1 N4 85.6(3) . . ?
O3 U1 O4 93.8(4) . . ?
O3 U1 U1 92.6(2) . 2_756 ?
O3 U1 O1 91.5(2) . . ?
N4 U1 U1 139.8(2) . 2_756 ?
O4 U1 N2 161.7(3) . . ?
O4 U1 N3 135.6(3) . . ?
O4 U1 N4 73.7(3) . . ?
O4 U1 U1 66.28(18) . 2_756 ?
O1 U1 N2 80.5(3) . . ?
O1 U1 N3 140.4(3) . . ?
O1 U1 N4 156.6(3) . . ?
O1 U1 O4 83.3(3) . . ?
O1 U1 U1 17.1(3) . 2_756 ?
N1 C1 Au1 177.1(17) . . ?
C1 Au1 C1 180.0 5_666 . ?
U1 O1 U1 145.9(5) 2_756 . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C3 C4 -3(2) . . . . ?
N2 C6 C7 N3 -8.9(13) . . . . ?
N2 C6 C7 C8 171.6(10) . . . . ?
N2 C6 C5 C4 0(2) . . . . ?
C2 N2 C6 C7 174.1(9) . . . . ?
C2 N2 C6 C5 -4.2(16) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
N3 C7 C8 C9 0.7(17) . . . . ?
N3 C11 C10 C9 -1.2(15) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
N4 C12 C11 N3 7.5(13) . . . . ?
N4 C12 C11 C10 -174.7(9) . . . . ?
C6 N2 C2 C3 5.3(17) . . . . ?
C6 C7 C8 C9 -179.8(10) . . . . ?
C7 N3 C11 C12 178.1(8) . . . . ?
C7 N3 C11 C10 0.3(13) . . . . ?
C7 C6 C5 C4 -177.8(12) . . . . ?
C8 C9 C10 C11 1.8(17) . . . . ?
C13 C12 C11 N3 -173.9(9) . . . . ?
C13 C12 C11 C10 3.8(15) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C12 N4 C16 C15 -3(2) . . . . ?
C12 C13 C14 C15 -1.0(19) . . . . ?
C12 C11 C10 C9 -178.9(10) . . . . ?
C11 N3 C7 C6 -179.6(8) . . . . ?
C11 N3 C7 C8 -0.1(14) . . . . ?
C10 C9 C8 C7 -1.5(18) . . . . ?
C14 C13 C12 N4 0.2(17) . . . . ?
C14 C13 C12 C11 -178.3(10) . . . . ?
C14 C15 C16 N4 3(2) . . . . ?
C16 N4 C12 C13 1.9(16) . . . . ?
C16 N4 C12 C11 -179.6(10) . . . . ?
C5 C6 C7 N3 169.4(11) . . . . ?
C5 C6 C7 C8 -10.1(16) . . . . ?
U1 N2 C2 C3 -177.1(10) . . . . ?
U1 N2 C6 C7 -3.4(12) . . . . ?
U1 N2 C6 C5 178.3(9) . . . . ?
U1 N3 C7 C6 16.6(11) . . . . ?
U1 N3 C7 C8 -163.9(8) . . . . ?
U1 N3 C11 C12 -18.2(10) . . . . ?
U1 N3 C11 C10 164.1(7) . . . . ?
U1 N4 C12 C13 -172.0(8) . . . . ?
U1 N4 C12 C11 6.5(12) . . . . ?
U1 N4 C16 C15 170.4(11) . . . . ?
U1 O4 N5 O4 1.0(7) . . . 2_756 ?
U1 O4 N5 O5 -179.0(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_completion    2015-01-07
_olex2_date_sample_data_collection 2015-01-06
_olex2_date_sample_submission    2015-01-06
_olex2_exptl_crystal_mounting_method 
'MiTeGen dual-thickness MicroMount using parabar oil'
_olex2_submission_original_sample_id MLB3_38
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bipyChain
_database_code_depnum_ccdc_archive 'CCDC 1538022'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;
_audit_creation_date             2016-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H30 Au2 N8 O8 U2'
_chemical_formula_sum            'C28 H30 Au2 N8 O8 U2'
_chemical_formula_weight         1476.59
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.1056(9)
_cell_length_b                   12.5052(18)
_cell_length_c                   13.1277(19)
_cell_angle_alpha                113.603(4)
_cell_angle_beta                 97.039(4)
_cell_angle_gamma                99.801(4)
_cell_volume                     884.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4105
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.448
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0712 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.7971.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             660
_exptl_crystal_preparation       
'No video taken, cannot determine crystal size.'
_exptl_crystal_recrystallization_method 
'The material was crystallised from methanol by slow evaporation'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9477
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.443
_diffrn_reflns_theta_min         1.831
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2339
_reflns_number_total             3261
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 (Version older then 2014/4) (Sheldrick, 2015)'
_refine_diff_density_max         2.872
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.012
_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)+(0.0313P)²+1.7779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0833
_refine_special_details          'Refined as a 2-component twin., Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9895(14) 0.0105(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. 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
4.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C11(H11)
4.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

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 0.78372(8) 0.75846(4) 0.52495(3) 0.02590(14) Uani 1 1 d . U . . .
H4 H 0.343(16) 0.769(9) 0.580(8) 0.01(3) Uiso 1 1 d . . . . .
Au1 Au 1.0000 1.0000 1.0000 0.0366(2) Uani 1 2 d S U P . .
Au2 Au 0.5000 1.0000 1.0000 0.0478(2) Uani 1 2 d S U P . .
O2 O 0.7113(13) 0.8886(7) 0.5278(6) 0.0386(19) Uani 1 1 d . U . . .
O3 O 0.8458(13) 0.6246(8) 0.5180(7) 0.043(2) Uani 1 1 d . U . . .
O4 O 0.4393(13) 0.7221(8) 0.5870(7) 0.037(2) Uani 1 1 d . U . . .
O5 O 1.1548(12) 0.8428(7) 0.5779(6) 0.0353(19) Uani 1 1 d . U . . .
N1 N 0.8747(16) 0.8507(10) 0.7375(8) 0.046(3) Uani 1 1 d . U . . .
N2 N 0.357(2) 0.7318(12) 0.9614(11) 0.064(3) Uani 1 1 d . U . . .
N3 N 0.4765(14) 0.6227(8) 0.3383(7) 0.027(2) Uani 1 1 d . U . . .
N4 N 0.8881(14) 0.7422(8) 0.3332(7) 0.0264(19) Uani 1 1 d . U . . .
C1 C 0.921(2) 0.9048(12) 0.8337(10) 0.043(3) Uani 1 1 d . U . . .
C2 C 0.413(2) 0.8305(15) 0.9770(12) 0.051(3) Uani 1 1 d . U . . .
C3 C 1.267(2) 0.9661(11) 0.6453(12) 0.049(3) Uani 1 1 d . U . . .
H3A H 1.3467 0.9978 0.5990 0.073 Uiso 1 1 calc R U . . .
H3B H 1.3775 0.9734 0.7100 0.073 Uiso 1 1 calc R U . . .
H3C H 1.1551 1.0120 0.6732 0.073 Uiso 1 1 calc R U . . .
C14 C 1.089(2) 0.8029(10) 0.3312(10) 0.036(3) Uani 1 1 d . U . . .
H14 H 1.2075 0.8349 0.3973 0.043 Uiso 1 1 calc R U . . .
C4 C 0.387(2) 0.6754(13) 0.6658(11) 0.052(4) Uani 1 1 d . U . . .
H4A H 0.2985 0.5917 0.6244 0.077 Uiso 1 1 calc R U . . .
H4B H 0.2971 0.7234 0.7147 0.077 Uiso 1 1 calc R U . . .
H4C H 0.5278 0.6788 0.7127 0.077 Uiso 1 1 calc R U . . .
C5 C 0.288(2) 0.5525(11) 0.3398(11) 0.040(3) Uani 1 1 d . U . . .
H5 H 0.2696 0.5501 0.4098 0.048 Uiso 1 1 calc R U . . .
C6 C 0.118(2) 0.4829(12) 0.2443(11) 0.047(3) Uani 1 1 d . U . . .
H6 H -0.0140 0.4337 0.2484 0.056 Uiso 1 1 calc R U . . .
C7 C 0.144(2) 0.4862(12) 0.1453(11) 0.050(3) Uani 1 1 d . U . . .
H7 H 0.0282 0.4401 0.0788 0.060 Uiso 1 1 calc R U . . .
C8 C 0.337(2) 0.5555(11) 0.1401(10) 0.044(3) Uani 1 1 d . U . . .
H8 H 0.3559 0.5578 0.0702 0.053 Uiso 1 1 calc R U . . .
C12 C 0.967(2) 0.7788(11) 0.1454(10) 0.043(3) Uani 1 1 d . U . . .
H12 H 0.9918 0.7932 0.0815 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5056(18) 0.6228(10) 0.2379(9) 0.029(2) Uani 1 1 d . U . . .
C13 C 1.134(2) 0.8213(11) 0.2393(10) 0.045(3) Uani 1 1 d . U . . .
H13 H 1.2806 0.8635 0.2413 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7207(18) 0.6941(10) 0.2364(9) 0.026(2) Uani 1 1 d . U . . .
C11 C 0.760(2) 0.7141(11) 0.1445(10) 0.040(3) Uani 1 1 d . U . . .
H11 H 0.6418 0.6827 0.0786 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 1.745(8) . ?
U1 O3 1.748(8) . ?
U1 O5 2.223(7) . ?
U1 O4 2.384(8) . ?
U1 N1 2.500(10) . ?
U1 N4 2.610(9) . ?
U1 N3 2.620(9) . ?
Au1 C1 1.970(12) 2_777 ?
Au1 C1 1.970(12) . ?
Au1 Au2 3.0528(5) . ?
Au1 Au2 3.0528(5) 1_655 ?
Au2 C2 1.982(17) 2_677 ?
Au2 C2 1.982(17) . ?
Au2 Au1 3.0528(5) 1_455 ?
O4 C4 1.420(14) . ?
O4 O5 2.509(11) 1_455 ?
O4 H4 0.92(9) . ?
O5 C3 1.425(14) . ?
N1 C1 1.137(14) . ?
N2 C2 1.149(17) . ?
N3 C5 1.331(14) . ?
N3 C9 1.352(13) . ?
N4 C14 1.339(14) . ?
N4 C10 1.372(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C14 C13 1.366(16) . ?
C14 H14 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.380(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.344(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.364(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(15) . ?
C8 H8 0.9500 . ?
C12 C13 1.350(16) . ?
C12 C11 1.376(17) . ?
C12 H12 0.9500 . ?
C9 C10 1.464(16) . ?
C13 H13 0.9500 . ?
C10 C11 1.366(15) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O3 177.6(4) . . ?
O2 U1 O5 93.7(3) . . ?
O3 U1 O5 88.5(3) . . ?
O2 U1 O4 85.9(3) . . ?
O3 U1 O4 92.9(3) . . ?
O5 U1 O4 145.9(3) . . ?
O2 U1 N1 90.2(4) . . ?
O3 U1 N1 91.4(4) . . ?
O5 U1 N1 73.8(3) . . ?
O4 U1 N1 72.1(3) . . ?
O2 U1 N4 82.4(3) . . ?
O3 U1 N4 97.1(3) . . ?
O5 U1 N4 78.0(3) . . ?
O4 U1 N4 135.3(3) . . ?
N1 U1 N4 150.3(3) . . ?
O2 U1 N3 91.7(3) . . ?
O3 U1 N3 86.0(3) . . ?
O5 U1 N3 139.1(3) . . ?
O4 U1 N3 74.9(3) . . ?
N1 U1 N3 146.7(3) . . ?
N4 U1 N3 62.7(3) . . ?
C1 Au1 C1 180.0 2_777 . ?
C1 Au1 Au2 90.4(4) 2_777 . ?
C1 Au1 Au2 89.6(4) . . ?
C1 Au1 Au2 89.6(4) 2_777 1_655 ?
C1 Au1 Au2 90.4(4) . 1_655 ?
Au2 Au1 Au2 180.0 . 1_655 ?
C2 Au2 C2 180.0 2_677 . ?
C2 Au2 Au1 86.2(4) 2_677 . ?
C2 Au2 Au1 93.8(4) . . ?
C2 Au2 Au1 93.8(4) 2_677 1_455 ?
C2 Au2 Au1 86.2(4) . 1_455 ?
Au1 Au2 Au1 180.0 . 1_455 ?
C4 O4 U1 131.2(7) . . ?
C4 O4 O5 105.9(7) . 1_455 ?
U1 O4 O5 119.0(4) . 1_455 ?
C4 O4 H4 111(6) . . ?
U1 O4 H4 114(6) . . ?
O5 O4 H4 5(6) 1_455 . ?
C3 O5 U1 128.5(7) . . ?
C1 N1 U1 172.3(12) . . ?
C5 N3 C9 118.4(10) . . ?
C5 N3 U1 121.1(7) . . ?
C9 N3 U1 120.6(7) . . ?
C14 N4 C10 117.7(10) . . ?
C14 N4 U1 120.9(7) . . ?
C10 N4 U1 119.7(7) . . ?
N1 C1 Au1 179.4(13) . . ?
N2 C2 Au2 177.8(13) . . ?
O5 C3 H3A 109.5 . . ?
O5 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O5 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N4 C14 C13 123.5(12) . . ?
N4 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C6 122.9(12) . . ?
N3 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C7 C6 C5 118.6(13) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C8 120.1(12) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 119.5(12) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C13 C12 C11 118.5(12) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
N3 C9 C8 120.4(11) . . ?
N3 C9 C10 117.6(9) . . ?
C8 C9 C10 121.9(11) . . ?
C12 C13 C14 119.2(12) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C11 C10 N4 119.7(11) . . ?
C11 C10 C9 123.3(10) . . ?
N4 C10 C9 117.0(10) . . ?
C10 C11 C12 121.4(12) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N4 C14 C13 1.5(16) . . . . ?
U1 N4 C14 C13 -163.9(9) . . . . ?
C9 N3 C5 C6 -2.2(17) . . . . ?
U1 N3 C5 C6 177.6(9) . . . . ?
N3 C5 C6 C7 0(2) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C5 N3 C9 C8 3.2(16) . . . . ?
U1 N3 C9 C8 -176.6(8) . . . . ?
C5 N3 C9 C10 -175.8(10) . . . . ?
U1 N3 C9 C10 4.3(13) . . . . ?
C7 C8 C9 N3 -2.1(18) . . . . ?
C7 C8 C9 C10 176.9(12) . . . . ?
C11 C12 C13 C14 -2.5(18) . . . . ?
N4 C14 C13 C12 1.3(19) . . . . ?
C14 N4 C10 C11 -3.1(15) . . . . ?
U1 N4 C10 C11 162.5(8) . . . . ?
C14 N4 C10 C9 176.9(10) . . . . ?
U1 N4 C10 C9 -17.5(12) . . . . ?
N3 C9 C10 C11 -171.4(11) . . . . ?
C8 C9 C10 C11 9.6(17) . . . . ?
N3 C9 C10 N4 8.6(14) . . . . ?
C8 C9 C10 N4 -170.4(10) . . . . ?
N4 C10 C11 C12 2.0(17) . . . . ?
C9 C10 C11 C12 -178.1(11) . . . . ?
C13 C12 C11 C10 0.9(19) . . . . ?
C1 Au1 Au2 C2 75.1(6) . . . . ?


_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_completion    2014-05-13
_olex2_date_sample_data_collection 2014-05-12
_olex2_date_sample_submission    2014-05-07
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'MiTeGen dual-thickness MicroMount using parabar oil'
_olex2_submission_original_sample_id MLB83
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9895(14)
2 0.0105(14)
