#------------------------------------------------------------------------------
#$Date: 2017-05-18 05:28:16 +0300 (Thu, 18 May 2017) $
#$Revision: 196730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/29/7042988.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7042988
loop_
_publ_author_name
'Brown, Matthew L.'
'Ovens, Jeffrey S.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Dicyanoaurate-based heterobimetallic uranyl coordination polymers.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c7dt00942a
_journal_year                    2017
_chemical_formula_moiety         'Au C2 N4 O8 U, C36 H30 N P2'
_chemical_formula_sum            'C38 H30 Au N5 O8 P2 U'
_chemical_formula_weight         1181.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-06
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-03-14 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                99.118(2)
_cell_angle_beta                 110.205(2)
_cell_angle_gamma                92.652(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8363(3)
_cell_length_b                   12.6558(3)
_cell_length_c                   14.7514(4)
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    298(10)
_cell_measurement_theta_max      69.245
_cell_measurement_theta_min      3.249
_cell_volume                     2035.34(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_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)'
_diffrn_ambient_temperature      298(10)
_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_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_standards_number         0
_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_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
_refine_diff_density_max         2.080
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         7035
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0302
_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_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6027
_reflns_number_total             7035
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00942a2.cif
_cod_data_source_block           PPNChain11_NoDisord
_cod_original_cell_volume        2035.34(9)
_cod_database_code               7042988
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.609
_shelx_estimated_absorpt_t_min   0.215
_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
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
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 . .
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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)
