# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_Lu_4bipyO2_3AuCN4
_database_code_depnum_ccdc_archive 'CCDC 2324492'
loop_
_audit_author_name
_audit_author_address
'Karpiuk T.E.'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1

_chemical_name_common            ?
_chemical_name_systematic        
"tetrakis(N,N'-dioxide-2,2'-bipyridyl)lutetium(III) tetracyanoaurate(III) hydrate"
_chemical_formula_moiety         'C40 H32 Lu N8 O8, 3(C4 Au N4), 1.329(H2 O)'
_chemical_formula_sum            'C52 H34.66 Au3 Lu N20 O9.33'
_chemical_formula_weight         1854.78
_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'
Lu Lu -0.4720 5.8584 '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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.9815(12)
_cell_length_b                   23.8662(12)
_cell_length_c                   23.8919(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11393.6(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6500
_cell_measurement_temperature    100.07
_cell_measurement_theta_max      27.486
_cell_measurement_theta_min      2.658
_shelx_estimated_absorpt_T_max   0.238
_shelx_estimated_absorpt_T_min   0.169
_exptl_absorpt_coefficient_mu    9.494
_exptl_absorpt_correction_T_max  0.094903
_exptl_absorpt_correction_T_min  0.043016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
TWINABS-2012/1 (Bruker,2022) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1130 before and 0.0706 after correction.
 
For component 2:
 wR2(int) was 0.1188 before and 0.0804 after correction.
 The Ratio of minimum to maximum transmission is 0.45.

Final HKLF 4 output contains 188385 reflections, Rint = 0.1076
 (50654 with I > 3sig(I), Rint = 0.0634)
;
_exptl_absorpt_special_details   
'Additional spherical absorption correction applied: mu*crystal_size_min = 2.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6954
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.212
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         1.579
_diffrn_ambient_temperature      100.07
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'Pinhole collimator'
_diffrn_radiation_detector       
'Bruker Photon II 14 charge-integrating pixel array (CPAD) area detector'
_diffrn_radiation_monochromator  'Horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed tube'
_diffrn_source_type              
'Sealed X-ray tube with a TRIUMPH monochromator'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9454
_reflns_number_total             13076
_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 V8.40B (Bruker, 2022)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         1.545
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         13076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.052
_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)+(0.0198P)²+77.7925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0823
_refine_special_details          
;Interstitial water molecule O10 occupancy refined freely to 0.329(15). Final
refinement made against HKLF 5 file.,Twin
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(O10)=Sof(H10A)=Sof(H10B)=FVAR(1)
3.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49), C50(H50),
  C51(H51), C52(H52)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.12164(2) 0.25147(2) 0.31152(2) 0.01803(7) Uani 1 1 d . . . . .
Au2 Au 0.28924(2) 0.24626(2) 0.32183(2) 0.01723(7) Uani 1 1 d . . . . .
Au3 Au 0.46100(2) 0.24736(2) 0.32806(2) 0.02004(7) Uani 1 1 d . . . . .
N1 N 0.1201(4) 0.3037(3) 0.1904(3) 0.0285(16) Uani 1 1 d . . . . .
N2 N 0.1191(4) 0.3732(3) 0.3620(3) 0.0302(17) Uani 1 1 d . . . . .
N3 N 0.1250(3) 0.1979(2) 0.4321(3) 0.0254(15) Uani 1 1 d . . . . .
N4 N 0.1279(4) 0.1286(3) 0.2631(3) 0.0321(17) Uani 1 1 d . . . . .
N5 N 0.2776(3) 0.3628(3) 0.2612(3) 0.0264(16) Uani 1 1 d . . . . .
N6 N 0.2847(3) 0.3064(3) 0.4388(3) 0.0272(16) Uani 1 1 d . . . . .
N7 N 0.3059(4) 0.1294(3) 0.3803(3) 0.0290(17) Uani 1 1 d . . . . .
N8 N 0.2910(4) 0.1898(3) 0.2030(3) 0.0304(16) Uani 1 1 d . . . . .
N9 N 0.4415(4) 0.3783(3) 0.3391(3) 0.0348(18) Uani 1 1 d . . . . .
N10 N 0.4548(4) 0.2356(3) 0.4585(3) 0.0379(18) Uani 1 1 d . . . . .
N11 N 0.4862(4) 0.1177(3) 0.3189(3) 0.0333(18) Uani 1 1 d . . . . .
N12 N 0.4700(3) 0.2573(3) 0.1968(3) 0.0277(15) Uani 1 1 d . . . . .
C1 C 0.1216(4) 0.2848(3) 0.2348(3) 0.0198(16) Uani 1 1 d . . . . .
C2 C 0.1191(4) 0.3291(3) 0.3442(3) 0.0228(17) Uani 1 1 d . . . . .
C3 C 0.1236(4) 0.2177(3) 0.3885(3) 0.0217(16) Uani 1 1 d . . . . .
C4 C 0.1250(4) 0.1737(3) 0.2801(3) 0.0249(17) Uani 1 1 d . . . . .
C5 C 0.2814(4) 0.3206(3) 0.2836(3) 0.0181(16) Uani 1 1 d . . . . .
C6 C 0.2866(4) 0.2849(3) 0.3969(3) 0.0206(17) Uani 1 1 d . . . . .
C7 C 0.2992(4) 0.1719(3) 0.3590(3) 0.0201(16) Uani 1 1 d . . . . .
C8 C 0.2910(4) 0.2101(3) 0.2463(3) 0.0199(16) Uani 1 1 d . . . . .
C9 C 0.4458(4) 0.3308(3) 0.3341(3) 0.0232(17) Uani 1 1 d . . . . .
C10 C 0.4571(4) 0.2401(3) 0.4108(3) 0.0234(17) Uani 1 1 d . . . . .
C11 C 0.4773(4) 0.1652(3) 0.3221(3) 0.0253(18) Uani 1 1 d . . . . .
C12 C 0.4643(4) 0.2534(3) 0.2445(3) 0.0243(17) Uani 1 1 d . . . . .
Lu1 Lu 0.23916(2) 0.49781(2) 0.56534(2) 0.01290(6) Uani 1 1 d . . . . .
O1 O 0.1496(2) 0.56167(17) 0.5495(2) 0.0177(11) Uani 1 1 d . . . . .
O2 O 0.2123(2) 0.53408(18) 0.64921(19) 0.0164(11) Uani 1 1 d . . . . .
O3 O 0.1972(2) 0.46458(19) 0.4847(2) 0.0165(11) Uani 1 1 d . . . . .
O4 O 0.1392(2) 0.45051(17) 0.5877(2) 0.0161(11) Uani 1 1 d . . . . .
O5 O 0.2680(3) 0.41689(18) 0.60571(19) 0.0156(10) Uani 1 1 d . . . . .
O6 O 0.3394(2) 0.51398(18) 0.61639(19) 0.0149(10) Uani 1 1 d . . . . .
O7 O 0.2814(2) 0.57543(18) 0.5246(2) 0.0175(11) Uani 1 1 d . . . . .
O8 O 0.3294(3) 0.46758(18) 0.50980(19) 0.0158(11) Uani 1 1 d . . . . .
N13 N 0.1608(3) 0.6147(2) 0.5652(3) 0.0163(13) Uani 1 1 d . . . . .
N14 N 0.1511(3) 0.5412(2) 0.6685(2) 0.0153(13) Uani 1 1 d . . . . .
N15 N 0.1344(3) 0.4696(2) 0.4687(2) 0.0145(13) Uani 1 1 d . . . . .
N16 N 0.1332(3) 0.3974(2) 0.5729(2) 0.0141(12) Uani 1 1 d . . . . .
N17 N 0.3279(3) 0.3941(2) 0.6032(2) 0.0157(13) Uani 1 1 d . . . . .
N18 N 0.3421(3) 0.5013(2) 0.6705(2) 0.0160(12) Uani 1 1 d . . . . .
N19 N 0.3456(3) 0.5888(2) 0.5268(2) 0.0151(13) Uani 1 1 d . . . . .
N20 N 0.3316(3) 0.4824(2) 0.4559(2) 0.0157(13) Uani 1 1 d . . . . .
C13 C 0.1833(4) 0.6513(3) 0.5261(3) 0.0176(16) Uani 1 1 d . . . . .
H13 H 0.187541 0.639839 0.488128 0.021 Uiso 1 1 calc R U . . .
C14 C 0.2002(4) 0.7054(3) 0.5416(3) 0.0212(17) Uani 1 1 d . . . . .
H14 H 0.215921 0.731392 0.514536 0.025 Uiso 1 1 calc R U . . .
C15 C 0.1936(4) 0.7212(3) 0.5976(3) 0.0255(18) Uani 1 1 d . . . . .
H15 H 0.207359 0.757404 0.609472 0.031 Uiso 1 1 calc R U . . .
C16 C 0.1670(4) 0.6837(3) 0.6355(3) 0.0196(16) Uani 1 1 d . . . . .
H16 H 0.159702 0.694899 0.673197 0.023 Uiso 1 1 calc R U . . .
C17 C 0.1511(4) 0.6301(3) 0.6190(3) 0.0174(16) Uani 1 1 d . . . . .
C18 C 0.1173(4) 0.5897(3) 0.6570(3) 0.0149(15) Uani 1 1 d . . . . .
C19 C 0.0551(4) 0.5992(3) 0.6795(3) 0.0226(17) Uani 1 1 d . . . . .
H19 H 0.031923 0.632938 0.671240 0.027 Uiso 1 1 calc R U . . .
C20 C 0.0260(4) 0.5593(3) 0.7142(3) 0.0227(17) Uani 1 1 d . . . . .
H20 H -0.016107 0.566222 0.731401 0.027 Uiso 1 1 calc R U . . .
C21 C 0.0595(4) 0.5096(3) 0.7234(3) 0.0240(17) Uani 1 1 d . . . . .
H21 H 0.039575 0.480991 0.745461 0.029 Uiso 1 1 calc R U . . .
C22 C 0.1219(4) 0.5016(3) 0.7003(3) 0.0200(14) Uani 1 1 d . . . . .
H22 H 0.144895 0.467392 0.706944 0.024 Uiso 1 1 calc R U . . .
C23 C 0.1174(4) 0.5128(3) 0.4349(3) 0.0195(16) Uani 1 1 d . . . . .
H23 H 0.149858 0.539977 0.424370 0.023 Uiso 1 1 calc R U . . .
C24 C 0.0527(4) 0.5169(3) 0.4159(3) 0.0215(17) Uani 1 1 d . . . . .
H24 H 0.040607 0.547253 0.392189 0.026 Uiso 1 1 calc R U . . .
C25 C 0.0051(4) 0.4780(3) 0.4305(3) 0.0219(17) Uani 1 1 d . . . . .
H25 H -0.039728 0.481276 0.417670 0.026 Uiso 1 1 calc R U . . .
C26 C 0.0243(4) 0.4340(3) 0.4645(3) 0.0175(16) Uani 1 1 d . . . . .
H26 H -0.007568 0.406121 0.474330 0.021 Uiso 1 1 calc R U . . .
C27 C 0.0886(4) 0.4297(3) 0.4841(3) 0.0150(15) Uani 1 1 d . . . . .
C28 C 0.1119(4) 0.3840(3) 0.5206(3) 0.0189(16) Uani 1 1 d . . . . .
C29 C 0.1076(4) 0.3287(3) 0.5051(3) 0.0193(17) Uani 1 1 d . . . . .
H29 H 0.091897 0.319317 0.468727 0.023 Uiso 1 1 calc R U . . .
C30 C 0.1258(4) 0.2866(3) 0.5418(3) 0.0254(18) Uani 1 1 d . . . . .
H30 H 0.124721 0.248450 0.530503 0.030 Uiso 1 1 calc R U . . .
C31 C 0.1456(4) 0.3011(3) 0.5954(3) 0.0228(18) Uani 1 1 d . . . . .
H31 H 0.156400 0.272741 0.621841 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1495(4) 0.3566(3) 0.6102(3) 0.0194(16) Uani 1 1 d . . . . .
H32 H 0.163656 0.366639 0.646854 0.023 Uiso 1 1 calc R U . . .
C33 C 0.3419(4) 0.3569(3) 0.5617(3) 0.0211(17) Uani 1 1 d . . . . .
H33 H 0.309351 0.349659 0.533651 0.025 Uiso 1 1 calc R U . . .
C34 C 0.4021(4) 0.3298(3) 0.5597(3) 0.0233(17) Uani 1 1 d . . . . .
H34 H 0.411030 0.303512 0.530746 0.028 Uiso 1 1 calc R U . . .
C35 C 0.4497(4) 0.3407(3) 0.5999(3) 0.0275(19) Uani 1 1 d . . . . .
H35 H 0.491618 0.321850 0.599414 0.033 Uiso 1 1 calc R U . . .
C36 C 0.4354(4) 0.3795(3) 0.6409(3) 0.0245(18) Uani 1 1 d . . . . .
H36 H 0.468110 0.387806 0.668611 0.029 Uiso 1 1 calc R U . . .
C37 C 0.3743(4) 0.4065(3) 0.6424(3) 0.0162(15) Uani 1 1 d . . . . .
C38 C 0.3570(4) 0.4476(3) 0.6865(3) 0.0161(16) Uani 1 1 d . . . . .
C39 C 0.3606(4) 0.4342(3) 0.7419(3) 0.027(2) Uani 1 1 d . . . . .
H39 H 0.371258 0.397072 0.753069 0.033 Uiso 1 1 calc R U . . .
C40 C 0.3485(4) 0.4752(3) 0.7819(3) 0.0281(19) Uani 1 1 d . . . . .
H40 H 0.350094 0.466007 0.820572 0.034 Uiso 1 1 calc R U . . .
C41 C 0.3342(4) 0.5288(3) 0.7655(3) 0.0235(18) Uani 1 1 d . . . . .
H41 H 0.326842 0.557209 0.792579 0.028 Uiso 1 1 calc R U . . .
C42 C 0.3307(4) 0.5410(3) 0.7097(3) 0.0200(16) Uani 1 1 d . . . . .
H42 H 0.320124 0.578088 0.698292 0.024 Uiso 1 1 calc R U . . .
C43 C 0.3680(4) 0.6237(3) 0.5661(3) 0.0210(17) Uani 1 1 d . . . . .
H43 H 0.337427 0.639242 0.592296 0.025 Uiso 1 1 calc R U . . .
C44 C 0.4344(4) 0.6377(3) 0.5691(3) 0.0211(16) Uani 1 1 d . . . . .
H44 H 0.449843 0.662364 0.597531 0.025 Uiso 1 1 calc R U . . .
C45 C 0.4784(4) 0.6158(3) 0.5311(3) 0.0225(17) Uani 1 1 d . . . . .
H45 H 0.524620 0.624906 0.533163 0.027 Uiso 1 1 calc R U . . .
C46 C 0.4550(4) 0.5804(3) 0.4897(3) 0.0226(17) Uani 1 1 d . . . . .
H46 H 0.484969 0.565270 0.462747 0.027 Uiso 1 1 calc R U . . .
C47 C 0.3880(4) 0.5672(3) 0.4877(3) 0.0170(16) Uani 1 1 d . . . . .
C48 C 0.3583(4) 0.5333(3) 0.4424(3) 0.0193(16) Uani 1 1 d . . . . .
C49 C 0.3579(4) 0.5504(3) 0.3871(3) 0.0206(17) Uani 1 1 d . . . . .
H49 H 0.374994 0.586242 0.377226 0.025 Uiso 1 1 calc R U . . .
C50 C 0.3327(4) 0.5155(3) 0.3462(3) 0.0270(19) Uani 1 1 d . . . . .
H50 H 0.331516 0.527019 0.308114 0.032 Uiso 1 1 calc R U . . .
C51 C 0.3089(4) 0.4631(3) 0.3621(3) 0.0214(17) Uani 1 1 d . . . . .
H51 H 0.292765 0.438018 0.334303 0.026 Uiso 1 1 calc R U . . .
C52 C 0.3085(4) 0.4472(3) 0.4162(3) 0.0189(16) Uani 1 1 d . . . . .
H52 H 0.291887 0.411289 0.426333 0.023 Uiso 1 1 calc R U . . .
O9 O 0.4907(3) 0.5072(2) 0.6268(3) 0.0454(17) Uani 1 1 d G . . . .
H9A H 0.449004 0.514698 0.619443 0.068 Uiso 1 1 d G U . . .
H9B H 0.507116 0.538837 0.638699 0.068 Uiso 1 1 d G U . . .
O10 O 0.4782(8) 0.1950(6) 0.5758(6) 0.019(5) Uani 0.329(15) 1 d G . P . .
H10A H 0.479988 0.212232 0.543894 0.029 Uiso 0.329(15) 1 d G U P . .
H10B H 0.460495 0.219075 0.598634 0.029 Uiso 0.329(15) 1 d G U P . .


_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 Au2 3.3603(4) . ?
Au1 C1 1.997(7) . ?
Au1 C2 2.011(7) . ?
Au1 C3 2.008(8) . ?
Au1 C4 2.003(7) . ?
Au2 Au3 3.4354(4) . ?
Au2 C5 2.001(7) . ?
Au2 C6 2.018(7) . ?
Au2 C7 1.995(7) . ?
Au2 C8 2.000(8) . ?
Au3 C9 2.019(8) . ?
Au3 C10 1.985(8) . ?
Au3 C11 1.994(8) . ?
Au3 C12 2.002(8) . ?
N1 C1 1.155(9) . ?
N2 C2 1.136(9) . ?
N3 C3 1.144(9) . ?
N4 C4 1.152(9) . ?
N5 C5 1.144(9) . ?
N6 C6 1.125(9) . ?
N7 C7 1.142(9) . ?
N8 C8 1.142(9) . ?
N9 C9 1.143(9) . ?
N10 C10 1.147(10) . ?
N11 C11 1.150(9) . ?
N12 C12 1.150(9) . ?
Lu1 O1 2.382(5) . ?
Lu1 O2 2.248(5) . ?
Lu1 O3 2.246(5) . ?
Lu1 O4 2.356(5) . ?
Lu1 O5 2.234(4) . ?
Lu1 O6 2.377(5) . ?
Lu1 O7 2.257(5) . ?
Lu1 O8 2.352(5) . ?
O1 N13 1.339(7) . ?
O2 N14 1.319(7) . ?
O3 N15 1.316(7) . ?
O4 N16 1.321(6) . ?
O5 N17 1.315(8) . ?
O6 N18 1.329(7) . ?
O7 N19 1.323(7) . ?
O8 N20 1.336(7) . ?
N13 C13 1.356(9) . ?
N13 C17 1.352(9) . ?
N14 C18 1.368(9) . ?
N14 C22 1.345(9) . ?
N15 C23 1.354(8) . ?
N15 C27 1.371(9) . ?
N16 C28 1.357(9) . ?
N16 C32 1.360(9) . ?
N17 C33 1.360(9) . ?
N17 C37 1.351(9) . ?
N18 C38 1.368(9) . ?
N18 C42 1.353(8) . ?
N19 C43 1.332(9) . ?
N19 C47 1.363(9) . ?
N20 C48 1.365(9) . ?
N20 C52 1.349(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(9) . ?
C17 C18 1.488(10) . ?
C18 C19 1.373(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(10) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.374(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(10) . ?
C27 C28 1.473(10) . ?
C28 C29 1.373(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(10) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.367(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(10) . ?
C37 C38 1.480(10) . ?
C38 C39 1.365(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.368(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.365(10) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.371(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.366(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(10) . ?
C47 C48 1.475(10) . ?
C48 C49 1.385(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.379(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.392(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.347(10) . ?
C52 H52 0.9500 . ?
O9 H9A 0.8703 . ?
O9 H9B 0.8707 . ?
O10 H10A 0.8681 . ?
O10 H10B 0.8677 . ?

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
C1 Au1 Au2 94.7(2) . . ?
C1 Au1 C2 89.4(3) . . ?
C1 Au1 C3 178.9(3) . . ?
C1 Au1 C4 91.4(3) . . ?
C2 Au1 Au2 91.8(2) . . ?
C3 Au1 Au2 84.2(2) . . ?
C3 Au1 C2 90.8(3) . . ?
C4 Au1 Au2 87.7(2) . . ?
C4 Au1 C2 179.0(3) . . ?
C4 Au1 C3 88.3(3) . . ?
Au1 Au2 Au3 176.914(12) . . ?
C5 Au2 Au1 81.7(2) . . ?
C5 Au2 Au3 95.3(2) . . ?
C5 Au2 C6 90.0(3) . . ?
C6 Au2 Au1 91.3(2) . . ?
C6 Au2 Au3 89.1(2) . . ?
C7 Au2 Au1 99.5(2) . . ?
C7 Au2 Au3 83.6(2) . . ?
C7 Au2 C5 178.6(3) . . ?
C7 Au2 C6 90.8(3) . . ?
C7 Au2 C8 90.9(3) . . ?
C8 Au2 Au1 88.1(2) . . ?
C8 Au2 Au3 91.4(2) . . ?
C8 Au2 C5 88.4(3) . . ?
C8 Au2 C6 178.3(3) . . ?
C9 Au3 Au2 82.0(2) . . ?
C10 Au3 Au2 90.2(2) . . ?
C10 Au3 C9 90.5(3) . . ?
C10 Au3 C11 89.5(3) . . ?
C10 Au3 C12 179.0(3) . . ?
C11 Au3 Au2 98.8(2) . . ?
C11 Au3 C9 179.2(3) . . ?
C11 Au3 C12 89.7(3) . . ?
C12 Au3 Au2 89.4(2) . . ?
C12 Au3 C9 90.3(3) . . ?
N1 C1 Au1 178.6(8) . . ?
N2 C2 Au1 178.2(8) . . ?
N3 C3 Au1 179.1(7) . . ?
N4 C4 Au1 178.4(7) . . ?
N5 C5 Au2 179.0(7) . . ?
N6 C6 Au2 179.5(8) . . ?
N7 C7 Au2 179.0(7) . . ?
N8 C8 Au2 178.9(8) . . ?
N9 C9 Au3 175.4(7) . . ?
N10 C10 Au3 179.8(8) . . ?
N11 C11 Au3 179.4(8) . . ?
N12 C12 Au3 176.1(7) . . ?
O2 Lu1 O1 73.52(17) . . ?
O2 Lu1 O4 77.29(17) . . ?
O2 Lu1 O6 71.40(17) . . ?
O2 Lu1 O7 99.07(17) . . ?
O2 Lu1 O8 143.50(17) . . ?
O3 Lu1 O1 78.97(17) . . ?
O3 Lu1 O2 144.27(17) . . ?
O3 Lu1 O4 73.08(17) . . ?
O3 Lu1 O6 144.31(17) . . ?
O3 Lu1 O7 93.42(17) . . ?
O3 Lu1 O8 72.18(17) . . ?
O4 Lu1 O1 72.87(16) . . ?
O4 Lu1 O6 132.52(16) . . ?
O5 Lu1 O1 144.67(18) . . ?
O5 Lu1 O2 90.55(16) . . ?
O5 Lu1 O3 99.29(16) . . ?
O5 Lu1 O4 72.93(17) . . ?
O5 Lu1 O6 72.63(16) . . ?
O5 Lu1 O7 143.05(18) . . ?
O5 Lu1 O8 77.33(17) . . ?
O6 Lu1 O1 127.69(15) . . ?
O7 Lu1 O1 71.78(17) . . ?
O7 Lu1 O4 143.96(17) . . ?
O7 Lu1 O6 76.85(16) . . ?
O7 Lu1 O8 73.83(16) . . ?
O8 Lu1 O1 133.06(16) . . ?
O8 Lu1 O4 129.13(15) . . ?
O8 Lu1 O6 72.13(16) . . ?
N13 O1 Lu1 115.7(4) . . ?
N14 O2 Lu1 125.6(4) . . ?
N15 O3 Lu1 124.9(4) . . ?
N16 O4 Lu1 118.4(4) . . ?
N17 O5 Lu1 124.9(4) . . ?
N18 O6 Lu1 119.7(4) . . ?
N19 O7 Lu1 122.9(4) . . ?
N20 O8 Lu1 119.3(4) . . ?
O1 N13 C13 118.1(6) . . ?
O1 N13 C17 120.0(6) . . ?
C17 N13 C13 121.9(6) . . ?
O2 N14 C18 119.8(6) . . ?
O2 N14 C22 120.6(6) . . ?
C22 N14 C18 119.6(6) . . ?
O3 N15 C23 118.8(6) . . ?
O3 N15 C27 119.6(5) . . ?
C23 N15 C27 121.5(6) . . ?
O4 N16 C28 120.2(6) . . ?
O4 N16 C32 119.2(6) . . ?
C28 N16 C32 120.6(6) . . ?
O5 N17 C33 119.4(6) . . ?
O5 N17 C37 120.1(6) . . ?
C37 N17 C33 120.4(7) . . ?
O6 N18 C38 119.6(5) . . ?
O6 N18 C42 120.4(6) . . ?
C42 N18 C38 120.0(6) . . ?
O7 N19 C43 120.3(6) . . ?
O7 N19 C47 118.9(6) . . ?
C43 N19 C47 120.8(7) . . ?
O8 N20 C48 118.4(6) . . ?
O8 N20 C52 120.1(6) . . ?
C52 N20 C48 121.5(6) . . ?
N13 C13 H13 120.1 . . ?
N13 C13 C14 119.7(7) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.1(7) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(7) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
N13 C17 C16 119.6(7) . . ?
N13 C17 C18 118.0(6) . . ?
C16 C17 C18 122.2(6) . . ?
N14 C18 C17 116.6(6) . . ?
N14 C18 C19 120.6(6) . . ?
C19 C18 C17 122.8(6) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(7) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.7(7) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(7) . . ?
C22 C21 H21 120.2 . . ?
N14 C22 C21 121.4(7) . . ?
N14 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
N15 C23 H23 120.4 . . ?
N15 C23 C24 119.2(7) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.3(7) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.1(7) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(7) . . ?
C27 C26 H26 119.4 . . ?
N15 C27 C26 118.8(6) . . ?
N15 C27 C28 117.6(6) . . ?
C26 C27 C28 123.6(7) . . ?
N16 C28 C27 117.9(6) . . ?
N16 C28 C29 119.7(6) . . ?
C29 C28 C27 122.1(7) . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(7) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(6) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(7) . . ?
C32 C31 H31 120.2 . . ?
N16 C32 C31 120.5(7) . . ?
N16 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
N17 C33 H33 119.4 . . ?
N17 C33 C34 121.1(7) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(7) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.7(7) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.0(8) . . ?
C37 C36 H36 119.5 . . ?
N17 C37 C36 119.2(7) . . ?
N17 C37 C38 118.5(7) . . ?
C36 C37 C38 122.3(7) . . ?
N18 C38 C37 118.2(6) . . ?
C39 C38 N18 120.1(7) . . ?
C39 C38 C37 121.5(6) . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(7) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(7) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.4(7) . . ?
C42 C41 H41 120.3 . . ?
N18 C42 C41 121.1(7) . . ?
N18 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
N19 C43 H43 119.5 . . ?
N19 C43 C44 120.9(7) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.6(7) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.4(7) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(7) . . ?
C47 C46 H46 120.2 . . ?
N19 C47 C46 119.6(7) . . ?
N19 C47 C48 117.4(6) . . ?
C46 C47 C48 122.9(7) . . ?
N20 C48 C47 118.3(6) . . ?
N20 C48 C49 119.1(7) . . ?
C49 C48 C47 122.7(6) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(7) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.8 . . ?
C49 C50 C51 118.3(7) . . ?
C51 C50 H50 120.8 . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.2(7) . . ?
C52 C51 H51 119.4 . . ?
N20 C52 H52 120.1 . . ?
C51 C52 N20 119.8(7) . . ?
C51 C52 H52 120.1 . . ?
H9A O9 H9B 104.4 . . ?
H10A O10 H10B 104.7 . . ?

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
_geom_hbond_publ_flag
O9 H9A O6 0.87 2.19 3.037(8) 164.2 . yes
O10 H10A N10 0.87 2.17 3.002(17) 159.6 . yes

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
Lu1 O1 N13 C13 94.9(6) . . . . ?
Lu1 O1 N13 C17 -83.7(7) . . . . ?
Lu1 O2 N14 C18 -88.1(6) . . . . ?
Lu1 O2 N14 C22 93.3(7) . . . . ?
Lu1 O3 N15 C23 94.9(6) . . . . ?
Lu1 O3 N15 C27 -88.5(6) . . . . ?
Lu1 O4 N16 C28 -84.8(7) . . . . ?
Lu1 O4 N16 C32 94.2(6) . . . . ?
Lu1 O5 N17 C33 -91.8(6) . . . . ?
Lu1 O5 N17 C37 90.1(6) . . . . ?
Lu1 O6 N18 C38 84.6(6) . . . . ?
Lu1 O6 N18 C42 -95.8(6) . . . . ?
Lu1 O7 N19 C43 -94.9(6) . . . . ?
Lu1 O7 N19 C47 86.6(6) . . . . ?
Lu1 O8 N20 C48 84.5(7) . . . . ?
Lu1 O8 N20 C52 -96.1(6) . . . . ?
O1 N13 C13 C14 -175.3(6) . . . . ?
O1 N13 C17 C16 175.7(6) . . . . ?
O1 N13 C17 C18 -9.9(10) . . . . ?
O2 N14 C18 C17 4.7(9) . . . . ?
O2 N14 C18 C19 -176.1(6) . . . . ?
O2 N14 C22 C21 176.3(6) . . . . ?
O3 N15 C23 C24 177.0(6) . . . . ?
O3 N15 C27 C26 -176.3(6) . . . . ?
O3 N15 C27 C28 2.9(9) . . . . ?
O4 N16 C28 C27 -7.0(10) . . . . ?
O4 N16 C28 C29 178.2(6) . . . . ?
O4 N16 C32 C31 -178.1(6) . . . . ?
O5 N17 C33 C34 -175.9(6) . . . . ?
O5 N17 C37 C36 176.0(6) . . . . ?
O5 N17 C37 C38 -2.4(9) . . . . ?
O6 N18 C38 C37 4.3(9) . . . . ?
O6 N18 C38 C39 179.3(7) . . . . ?
O6 N18 C42 C41 -179.1(7) . . . . ?
O7 N19 C43 C44 179.6(6) . . . . ?
O7 N19 C47 C46 -179.5(6) . . . . ?
O7 N19 C47 C48 4.3(9) . . . . ?
O8 N20 C48 C47 4.8(9) . . . . ?
O8 N20 C48 C49 -176.8(6) . . . . ?
O8 N20 C52 C51 177.9(6) . . . . ?
N13 C13 C14 C15 0.1(11) . . . . ?
N13 C17 C18 N14 65.9(9) . . . . ?
N13 C17 C18 C19 -113.3(8) . . . . ?
N14 C18 C19 C20 0.1(11) . . . . ?
N15 C23 C24 C25 -0.1(10) . . . . ?
N15 C27 C28 N16 64.0(9) . . . . ?
N15 C27 C28 C29 -121.3(8) . . . . ?
N16 C28 C29 C30 -1.1(11) . . . . ?
N17 C33 C34 C35 -0.8(11) . . . . ?
N17 C37 C38 N18 -61.9(9) . . . . ?
N17 C37 C38 C39 123.0(8) . . . . ?
N18 C38 C39 C40 0.5(12) . . . . ?
N19 C43 C44 C45 0.6(11) . . . . ?
N19 C47 C48 N20 -68.6(9) . . . . ?
N19 C47 C48 C49 113.0(8) . . . . ?
N20 C48 C49 C50 -1.9(11) . . . . ?
C13 N13 C17 C16 -2.9(11) . . . . ?
C13 N13 C17 C18 171.5(6) . . . . ?
C13 C14 C15 C16 -3.7(11) . . . . ?
C14 C15 C16 C17 4.1(12) . . . . ?
C15 C16 C17 N13 -0.8(11) . . . . ?
C15 C16 C17 C18 -175.0(7) . . . . ?
C16 C17 C18 N14 -119.8(8) . . . . ?
C16 C17 C18 C19 61.0(10) . . . . ?
C17 N13 C13 C14 3.3(11) . . . . ?
C17 C18 C19 C20 179.3(7) . . . . ?
C18 N14 C22 C21 -2.3(10) . . . . ?
C18 C19 C20 C21 -3.0(11) . . . . ?
C19 C20 C21 C22 3.1(11) . . . . ?
C20 C21 C22 N14 -0.5(11) . . . . ?
C22 N14 C18 C17 -176.7(6) . . . . ?
C22 N14 C18 C19 2.5(10) . . . . ?
C23 N15 C27 C26 0.2(10) . . . . ?
C23 N15 C27 C28 179.4(6) . . . . ?
C23 C24 C25 C26 -0.8(10) . . . . ?
C24 C25 C26 C27 1.5(10) . . . . ?
C25 C26 C27 N15 -1.2(10) . . . . ?
C25 C26 C27 C28 179.7(7) . . . . ?
C26 C27 C28 N16 -116.8(8) . . . . ?
C26 C27 C28 C29 57.9(10) . . . . ?
C27 N15 C23 C24 0.5(10) . . . . ?
C27 C28 C29 C30 -175.7(7) . . . . ?
C28 N16 C32 C31 0.9(11) . . . . ?
C28 C29 C30 C31 2.9(12) . . . . ?
C29 C30 C31 C32 -2.8(12) . . . . ?
C30 C31 C32 N16 0.9(11) . . . . ?
C32 N16 C28 C27 174.0(6) . . . . ?
C32 N16 C28 C29 -0.8(11) . . . . ?
C33 N17 C37 C36 -2.1(10) . . . . ?
C33 N17 C37 C38 179.5(6) . . . . ?
C33 C34 C35 C36 -0.8(11) . . . . ?
C34 C35 C36 C37 0.9(11) . . . . ?
C35 C36 C37 N17 0.5(10) . . . . ?
C35 C36 C37 C38 178.9(7) . . . . ?
C36 C37 C38 N18 119.7(7) . . . . ?
C36 C37 C38 C39 -55.4(10) . . . . ?
C37 N17 C33 C34 2.2(10) . . . . ?
C37 C38 C39 C40 175.5(7) . . . . ?
C38 N18 C42 C41 0.5(11) . . . . ?
C38 C39 C40 C41 -1.1(13) . . . . ?
C39 C40 C41 C42 1.3(13) . . . . ?
C40 C41 C42 N18 -1.0(12) . . . . ?
C42 N18 C38 C37 -175.3(6) . . . . ?
C42 N18 C38 C39 -0.2(10) . . . . ?
C43 N19 C47 C46 1.9(10) . . . . ?
C43 N19 C47 C48 -174.2(6) . . . . ?
C43 C44 C45 C46 0.7(11) . . . . ?
C44 C45 C46 C47 -0.7(11) . . . . ?
C45 C46 C47 N19 -0.6(10) . . . . ?
C45 C46 C47 C48 175.3(7) . . . . ?
C46 C47 C48 N20 115.4(8) . . . . ?
C46 C47 C48 C49 -62.9(10) . . . . ?
C47 N19 C43 C44 -1.9(10) . . . . ?
C47 C48 C49 C50 176.4(7) . . . . ?
C48 N20 C52 C51 -2.7(11) . . . . ?
C48 C49 C50 C51 -0.9(12) . . . . ?
C49 C50 C51 C52 2.1(12) . . . . ?
C50 C51 C52 N20 -0.3(12) . . . . ?
C52 N20 C48 C47 -174.6(6) . . . . ?
C52 N20 C48 C49 3.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
####################################################################### 
# 
# 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_Tb_4bipyO2_3AuCN4
_database_code_depnum_ccdc_archive 'CCDC 2324493'
loop_
_audit_author_name
_audit_author_address
'Karpiuk T.E.'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_audit_creation_date             2023-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1

_chemical_name_common            ?
_chemical_name_systematic        
"tetrakis(N,N'-dioxide-2,2'-bipyridyl)terbium(III) tetracyanoaurate(III) hydrate"
_chemical_formula_moiety         'C40 H32 N8 O8 Tb, 3(C4 Au N4), 1.172(H2 O)'
_chemical_formula_sum            'C52 H34.34 Au3 N20 O9.17 Tb'
_chemical_formula_weight         1835.89
_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'
Tb Tb -0.1723 4.1537 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.0668(9)
_cell_length_b                   23.8472(10)
_cell_length_c                   23.9197(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11446.5(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9401
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.650
_shelx_estimated_absorpt_T_max   0.353
_shelx_estimated_absorpt_T_min   0.111
_exptl_absorpt_coefficient_mu    8.961
_exptl_absorpt_correction_T_max  0.1864
_exptl_absorpt_correction_T_min  0.1038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2022) was used for absorption correction.
wR2(int) was 0.1348 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.5569.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   
;
Additional spherical absorption correction applied:
mu*crystal_size_min = 1.30.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6894
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.147
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            104369
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         1.576
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'Pinhole collimator'
_diffrn_radiation_detector       
'Bruker Photon II 14 charge-integrating pixel array (CPAD) area detector'
_diffrn_radiation_monochromator  'Horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed tube'
_diffrn_source_type              
'Sealed X-ray tube with a TRIUMPH monochromator'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9859
_reflns_number_total             13136
_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 V8.40B (Bruker, 2022)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    .
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.788
_refine_diff_density_rms         0.165
_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     782
_refine_ls_number_reflns         13136
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.036
_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)+(0.0107P)²+36.1191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0619
_refine_special_details          
'Interstitial water molecule O10 occupancy refined freely to 0.172(11).'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H10A-N10
 2.14 with sigma of 0.001
3. Others
 Sof(O10)=Sof(H10A)=Sof(H10B)=FVAR(1)
4.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49), C50(H50),
  C51(H51), C52(H52)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   isomor
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 0.12143(2) 0.25194(2) 0.30970(2) 0.01599(5) Uani 1 1 d . . . . .
Au2 Au 0.28881(2) 0.24619(2) 0.32318(2) 0.01559(5) Uani 1 1 d . . . . .
Au3 Au 0.46044(2) 0.24619(2) 0.32924(2) 0.01933(5) Uani 1 1 d . . . . .
N1 N 0.1194(3) 0.30516(19) 0.18926(18) 0.0275(11) Uani 1 1 d . . . . .
N2 N 0.1166(3) 0.37307(19) 0.36161(18) 0.0261(11) Uani 1 1 d . . . . .
N3 N 0.1248(2) 0.19777(19) 0.42955(18) 0.0252(10) Uani 1 1 d . . . . .
N4 N 0.1291(3) 0.12956(19) 0.26064(18) 0.0297(11) Uani 1 1 d . . . . .
N5 N 0.2759(2) 0.36224(19) 0.26176(17) 0.0253(11) Uani 1 1 d . . . . .
N6 N 0.2828(2) 0.30686(18) 0.43991(18) 0.0273(11) Uani 1 1 d . . . . .
N7 N 0.3067(2) 0.12854(19) 0.38112(17) 0.0261(11) Uani 1 1 d . . . . .
N8 N 0.2921(3) 0.18951(19) 0.20443(18) 0.0275(11) Uani 1 1 d . . . . .
N9 N 0.4388(3) 0.3770(2) 0.3399(2) 0.0347(12) Uani 1 1 d . . . . .
N10 N 0.4532(3) 0.2335(2) 0.45960(19) 0.0367(13) Uani 1 1 d D . . . .
N11 N 0.4882(3) 0.1170(2) 0.3194(2) 0.0333(12) Uani 1 1 d . . . . .
N12 N 0.4709(2) 0.25717(19) 0.19883(19) 0.0278(11) Uani 1 1 d . . . . .
C1 C 0.1211(3) 0.2856(2) 0.2331(2) 0.0223(11) Uani 1 1 d . . . . .
C2 C 0.1180(3) 0.3291(2) 0.3427(2) 0.0206(11) Uani 1 1 d . . . . .
C3 C 0.1230(3) 0.2182(2) 0.3866(2) 0.0193(11) Uani 1 1 d . . . . .
C4 C 0.1257(3) 0.1740(2) 0.2776(2) 0.0214(11) Uani 1 1 d . . . . .
C5 C 0.2803(3) 0.3203(2) 0.28513(19) 0.0181(11) Uani 1 1 d . . . . .
C6 C 0.2851(3) 0.2843(2) 0.3978(2) 0.0210(11) Uani 1 1 d . . . . .
C7 C 0.2988(3) 0.1715(2) 0.3606(2) 0.0203(11) Uani 1 1 d . . . . .
C8 C 0.2910(3) 0.2092(2) 0.2480(2) 0.0198(11) Uani 1 1 d . . . . .
C9 C 0.4444(3) 0.3292(2) 0.3354(2) 0.0249(12) Uani 1 1 d . . . . .
C10 C 0.4560(3) 0.2384(2) 0.4121(2) 0.0265(12) Uani 1 1 d . . . . .
C11 C 0.4784(3) 0.1636(2) 0.3231(2) 0.0234(12) Uani 1 1 d . . . . .
C12 C 0.4647(2) 0.2525(2) 0.2462(2) 0.0214(11) Uani 1 1 d . . . . .
Tb1 Tb 0.23992(2) 0.49755(2) 0.56434(2) 0.01139(5) Uani 1 1 d . . . . .
O1 O 0.14961(17) 0.56373(13) 0.54906(13) 0.0151(7) Uani 1 1 d . . . . .
O2 O 0.21179(16) 0.53496(14) 0.65032(12) 0.0148(7) Uani 1 1 d . . . . .
O3 O 0.19603(16) 0.46242(14) 0.48222(12) 0.0145(7) Uani 1 1 d . . . . .
O4 O 0.13819(17) 0.44915(13) 0.58701(12) 0.0139(7) Uani 1 1 d . . . . .
O5 O 0.26980(18) 0.41456(13) 0.60646(12) 0.0149(7) Uani 1 1 d . . . . .
O6 O 0.34216(17) 0.51385(13) 0.61700(12) 0.0149(7) Uani 1 1 d . . . . .
O7 O 0.28424(18) 0.57720(14) 0.52251(13) 0.0168(7) Uani 1 1 d . . . . .
O8 O 0.33182(18) 0.46667(14) 0.50713(12) 0.0153(7) Uani 1 1 d . . . . .
N13 N 0.1619(2) 0.61638(16) 0.56495(16) 0.0155(9) Uani 1 1 d . . . . .
N14 N 0.1498(2) 0.54242(17) 0.66865(15) 0.0154(9) Uani 1 1 d . . . . .
N15 N 0.1328(2) 0.46779(16) 0.46711(15) 0.0134(8) Uani 1 1 d . . . . .
N16 N 0.1330(2) 0.39554(16) 0.57184(16) 0.0144(8) Uani 1 1 d . . . . .
N17 N 0.3298(2) 0.39273(17) 0.60391(15) 0.0154(9) Uani 1 1 d . . . . .
N18 N 0.34350(19) 0.50052(17) 0.67155(15) 0.0151(8) Uani 1 1 d . . . . .
N19 N 0.3484(2) 0.58920(17) 0.52463(16) 0.0153(9) Uani 1 1 d . . . . .
N20 N 0.3335(2) 0.48262(16) 0.45389(15) 0.0153(9) Uani 1 1 d . . . . .
C13 C 0.1852(3) 0.6536(2) 0.5273(2) 0.0190(11) Uani 1 1 d . . . . .
H13 H 0.189822 0.642724 0.489310 0.023 Uiso 1 1 calc R U . . .
C14 C 0.2022(3) 0.7068(2) 0.5431(2) 0.0209(11) Uani 1 1 d . . . . .
H14 H 0.218213 0.732646 0.516077 0.025 Uiso 1 1 calc R U . . .
C15 C 0.1961(3) 0.7232(2) 0.5988(2) 0.0236(12) Uani 1 1 d . . . . .
H15 H 0.210563 0.759079 0.610959 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1679(3) 0.6849(2) 0.6361(2) 0.0178(11) Uani 1 1 d . . . . .
H16 H 0.160162 0.695790 0.673697 0.021 Uiso 1 1 calc R U . . .
C17 C 0.1511(2) 0.6315(2) 0.61919(18) 0.0128(10) Uani 1 1 d . . . . .
C18 C 0.1176(2) 0.59102(19) 0.65631(18) 0.0132(10) Uani 1 1 d . . . . .
C19 C 0.0555(3) 0.6008(2) 0.6789(2) 0.0200(11) Uani 1 1 d . . . . .
H19 H 0.033137 0.635108 0.671195 0.024 Uiso 1 1 calc R U . . .
C20 C 0.0255(3) 0.5611(2) 0.7125(2) 0.0250(12) Uani 1 1 d . . . . .
H20 H -0.017168 0.567920 0.728380 0.030 Uiso 1 1 calc R U . . .
C21 C 0.0588(3) 0.5108(2) 0.72282(19) 0.0233(12) Uani 1 1 d . . . . .
H21 H 0.038663 0.482701 0.745282 0.028 Uiso 1 1 calc R U . . .
C22 C 0.1210(3) 0.5021(2) 0.70034(19) 0.0193(10) Uani 1 1 d . . . . .
H22 H 0.143747 0.467864 0.707048 0.023 Uiso 1 1 calc R U . . .
C23 C 0.1152(3) 0.5113(2) 0.43415(18) 0.0173(10) Uani 1 1 d . . . . .
H23 H 0.147341 0.538658 0.423861 0.021 Uiso 1 1 calc R U . . .
C24 C 0.0504(3) 0.5160(2) 0.41546(19) 0.0200(11) Uani 1 1 d . . . . .
H24 H 0.038092 0.546443 0.391983 0.024 Uiso 1 1 calc R U . . .
C25 C 0.0032(3) 0.4764(2) 0.43087(19) 0.0194(11) Uani 1 1 d . . . . .
H25 H -0.041558 0.479370 0.418386 0.023 Uiso 1 1 calc R U . . .
C26 C 0.0230(3) 0.4327(2) 0.46473(19) 0.0183(11) Uani 1 1 d . . . . .
H26 H -0.008556 0.404948 0.475324 0.022 Uiso 1 1 calc R U . . .
C27 C 0.0877(3) 0.42865(19) 0.48344(19) 0.0146(10) Uani 1 1 d . . . . .
C28 C 0.1108(2) 0.38227(19) 0.51997(18) 0.0135(10) Uani 1 1 d . . . . .
C29 C 0.1063(3) 0.3266(2) 0.5039(2) 0.0210(12) Uani 1 1 d . . . . .
H29 H 0.090903 0.317092 0.467517 0.025 Uiso 1 1 calc R U . . .
C30 C 0.1244(3) 0.2848(2) 0.5414(2) 0.0232(12) Uani 1 1 d . . . . .
H30 H 0.122453 0.246480 0.530822 0.028 Uiso 1 1 calc R U . . .
C31 C 0.1452(3) 0.2996(2) 0.5940(2) 0.0200(11) Uani 1 1 d . . . . .
H31 H 0.157220 0.271295 0.620050 0.024 Uiso 1 1 calc R U . . .
C32 C 0.1489(3) 0.3551(2) 0.6092(2) 0.0176(11) Uani 1 1 d . . . . .
H32 H 0.162546 0.365014 0.645928 0.021 Uiso 1 1 calc R U . . .
C33 C 0.3444(3) 0.35592(19) 0.56318(19) 0.0174(10) Uani 1 1 d . . . . .
H33 H 0.312132 0.348284 0.535115 0.021 Uiso 1 1 calc R U . . .
C34 C 0.4048(3) 0.3291(2) 0.5613(2) 0.0248(12) Uani 1 1 d . . . . .
H34 H 0.414290 0.303184 0.532187 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4520(3) 0.3403(2) 0.6020(2) 0.0279(13) Uani 1 1 d . . . . .
H35 H 0.493577 0.321252 0.601985 0.034 Uiso 1 1 calc R U . . .
C36 C 0.4376(3) 0.3793(2) 0.6427(2) 0.0229(12) Uani 1 1 d . . . . .
H36 H 0.469773 0.388011 0.670495 0.027 Uiso 1 1 calc R U . . .
C37 C 0.3758(3) 0.40601(19) 0.64308(19) 0.0152(10) Uani 1 1 d . . . . .
C38 C 0.3585(3) 0.4471(2) 0.68688(19) 0.0160(11) Uani 1 1 d . . . . .
C39 C 0.3611(3) 0.4338(2) 0.7430(2) 0.0227(12) Uani 1 1 d . . . . .
H39 H 0.371601 0.396669 0.754554 0.027 Uiso 1 1 calc R U . . .
C40 C 0.3483(3) 0.4750(2) 0.7823(2) 0.0254(13) Uani 1 1 d . . . . .
H40 H 0.348823 0.466010 0.821019 0.031 Uiso 1 1 calc R U . . .
C41 C 0.3350(3) 0.5284(2) 0.7655(2) 0.0229(12) Uani 1 1 d . . . . .
H41 H 0.328001 0.557006 0.792468 0.027 Uiso 1 1 calc R U . . .
C42 C 0.3317(3) 0.5410(2) 0.70925(19) 0.0174(10) Uani 1 1 d . . . . .
H42 H 0.321277 0.577966 0.697341 0.021 Uiso 1 1 calc R U . . .
C43 C 0.3715(3) 0.6240(2) 0.56487(19) 0.0188(11) Uani 1 1 d . . . . .
H43 H 0.341439 0.640047 0.591008 0.023 Uiso 1 1 calc R U . . .
C44 C 0.4377(3) 0.6361(2) 0.5681(2) 0.0245(12) Uani 1 1 d . . . . .
H44 H 0.453584 0.660510 0.596473 0.029 Uiso 1 1 calc R U . . .
C45 C 0.4820(3) 0.6128(2) 0.5301(2) 0.0286(13) Uani 1 1 d . . . . .
H45 H 0.528352 0.620521 0.532487 0.034 Uiso 1 1 calc R U . . .
C46 C 0.4573(3) 0.5779(2) 0.4884(2) 0.0220(11) Uani 1 1 d . . . . .
H46 H 0.486748 0.561757 0.461790 0.026 Uiso 1 1 calc R U . . .
C47 C 0.3905(3) 0.5668(2) 0.48584(19) 0.0161(10) Uani 1 1 d . . . . .
C48 C 0.3601(3) 0.5335(2) 0.4402(2) 0.0177(11) Uani 1 1 d . . . . .
C49 C 0.3588(3) 0.5514(2) 0.3855(2) 0.0204(11) Uani 1 1 d . . . . .
H49 H 0.375823 0.587263 0.375851 0.024 Uiso 1 1 calc R U . . .
C50 C 0.3324(3) 0.5167(2) 0.3444(2) 0.0231(12) Uani 1 1 d . . . . .
H50 H 0.330720 0.528767 0.306573 0.028 Uiso 1 1 calc R U . . .
C51 C 0.3090(3) 0.4650(2) 0.3589(2) 0.0212(11) Uani 1 1 d . . . . .
H51 H 0.292107 0.440695 0.330855 0.025 Uiso 1 1 calc R U . . .
C52 C 0.3094(3) 0.4478(2) 0.4136(2) 0.0194(11) Uani 1 1 d . . . . .
H52 H 0.292962 0.411756 0.423287 0.023 Uiso 1 1 calc R U . . .
O9 O 0.4915(2) 0.50796(18) 0.6298(2) 0.0449(12) Uani 1 1 d G . . . .
H9A H 0.455087 0.521887 0.615451 0.067 Uiso 1 1 d G U . . .
H9B H 0.516315 0.537127 0.636890 0.067 Uiso 1 1 d G U . . .
O10 O 0.4785(13) 0.1967(9) 0.5767(7) 0.032(8) Uani 0.172(11) 1 d G . P . .
H10A H 0.465982 0.213257 0.546096 0.048 Uiso 0.172(11) 1 d DG U P . .
H10B H 0.505753 0.220195 0.592554 0.048 Uiso 0.172(11) 1 d G U P . .


_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 Au2 3.3771(3) . ?
Au1 C1 2.000(5) . ?
Au1 C2 2.004(5) . ?
Au1 C3 2.008(5) . ?
Au1 C4 2.013(5) . ?
Au2 Au3 3.4470(3) . ?
Au2 C5 1.996(5) . ?
Au2 C6 2.004(5) . ?
Au2 C7 2.003(6) . ?
Au2 C8 2.005(5) . ?
Au3 C9 2.012(6) . ?
Au3 C10 1.993(5) . ?
Au3 C11 2.007(6) . ?
Au3 C12 1.993(5) . ?
N1 C1 1.149(6) . ?
N2 C2 1.142(6) . ?
N3 C3 1.138(6) . ?
N4 C4 1.136(6) . ?
N5 C5 1.148(6) . ?
N6 C6 1.143(6) . ?
N7 C7 1.147(7) . ?
N8 C8 1.142(6) . ?
N9 C9 1.149(7) . ?
N10 C10 1.143(7) . ?
N11 C11 1.134(7) . ?
N12 C12 1.146(6) . ?
Tb1 O1 2.431(3) . ?
Tb1 O2 2.312(3) . ?
Tb1 O3 2.310(3) . ?
Tb1 O4 2.407(3) . ?
Tb1 O5 2.300(3) . ?
Tb1 O6 2.439(3) . ?
Tb1 O7 2.324(3) . ?
Tb1 O8 2.411(3) . ?
O1 N13 1.335(5) . ?
O2 N14 1.330(5) . ?
O3 N15 1.325(5) . ?
O4 N16 1.333(5) . ?
O5 N17 1.313(5) . ?
O6 N18 1.343(5) . ?
O7 N19 1.319(5) . ?
O8 N20 1.329(5) . ?
N13 C13 1.348(6) . ?
N13 C17 1.364(6) . ?
N14 C18 1.360(6) . ?
N14 C22 1.354(6) . ?
N15 C23 1.351(6) . ?
N15 C27 1.358(6) . ?
N16 C28 1.356(6) . ?
N16 C32 1.353(6) . ?
N17 C33 1.343(6) . ?
N17 C37 1.352(6) . ?
N18 C38 1.359(6) . ?
N18 C42 1.342(6) . ?
N19 C43 1.353(6) . ?
N19 C47 1.365(6) . ?
N20 C48 1.365(6) . ?
N20 C52 1.361(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(7) . ?
C17 C18 1.474(6) . ?
C18 C19 1.378(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.379(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(7) . ?
C27 C28 1.484(6) . ?
C28 C29 1.385(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.372(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(7) . ?
C37 C38 1.476(7) . ?
C38 C39 1.381(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.363(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(7) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.361(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.368(7) . ?
C47 C48 1.481(7) . ?
C48 C49 1.378(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.363(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.370(7) . ?
C52 H52 0.9500 . ?
O9 H9A 0.8729 . ?
O9 H9B 0.8721 . ?
O10 H10A 0.8698 . ?
O10 H10B 0.8699 . ?

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
C1 Au1 Au2 96.17(16) . . ?
C1 Au1 C2 89.5(2) . . ?
C1 Au1 C3 179.3(2) . . ?
C1 Au1 C4 91.3(2) . . ?
C2 Au1 Au2 91.95(15) . . ?
C2 Au1 C3 90.49(19) . . ?
C2 Au1 C4 179.1(2) . . ?
C3 Au1 Au2 83.12(15) . . ?
C3 Au1 C4 88.75(19) . . ?
C4 Au1 Au2 87.49(15) . . ?
Au1 Au2 Au3 176.144(8) . . ?
C5 Au2 Au1 80.50(15) . . ?
C5 Au2 Au3 96.03(15) . . ?
C5 Au2 C6 90.1(2) . . ?
C5 Au2 C7 179.0(2) . . ?
C5 Au2 C8 88.99(19) . . ?
C6 Au2 Au1 91.70(16) . . ?
C6 Au2 Au3 89.99(16) . . ?
C6 Au2 C8 178.8(2) . . ?
C7 Au2 Au1 100.26(15) . . ?
C7 Au2 Au3 83.19(15) . . ?
C7 Au2 C6 90.5(2) . . ?
C7 Au2 C8 90.4(2) . . ?
C8 Au2 Au1 87.34(16) . . ?
C8 Au2 Au3 90.93(16) . . ?
C9 Au3 Au2 80.95(16) . . ?
C10 Au3 Au2 89.86(16) . . ?
C10 Au3 C9 90.7(2) . . ?
C10 Au3 C11 89.4(2) . . ?
C10 Au3 C12 179.0(2) . . ?
C11 Au3 Au2 100.16(16) . . ?
C11 Au3 C9 178.9(2) . . ?
C12 Au3 Au2 90.09(14) . . ?
C12 Au3 C9 90.3(2) . . ?
C12 Au3 C11 89.6(2) . . ?
N1 C1 Au1 178.5(5) . . ?
N2 C2 Au1 179.4(5) . . ?
N3 C3 Au1 178.1(5) . . ?
N4 C4 Au1 178.2(5) . . ?
N5 C5 Au2 177.9(4) . . ?
N6 C6 Au2 178.8(5) . . ?
N7 C7 Au2 177.6(5) . . ?
N8 C8 Au2 178.1(5) . . ?
N9 C9 Au3 176.2(5) . . ?
N10 C10 Au3 179.3(6) . . ?
N11 C11 Au3 179.6(6) . . ?
N12 C12 Au3 176.0(5) . . ?
O1 Tb1 O6 126.97(11) . . ?
O2 Tb1 O1 72.61(11) . . ?
O2 Tb1 O4 77.14(11) . . ?
O2 Tb1 O6 71.60(11) . . ?
O2 Tb1 O7 99.27(11) . . ?
O2 Tb1 O8 144.04(11) . . ?
O3 Tb1 O1 79.83(11) . . ?
O3 Tb1 O2 143.45(12) . . ?
O3 Tb1 O4 72.20(11) . . ?
O3 Tb1 O6 144.87(11) . . ?
O3 Tb1 O7 94.38(11) . . ?
O3 Tb1 O8 72.44(11) . . ?
O4 Tb1 O1 73.31(11) . . ?
O4 Tb1 O6 132.34(10) . . ?
O4 Tb1 O8 129.05(11) . . ?
O5 Tb1 O1 144.96(12) . . ?
O5 Tb1 O2 90.35(11) . . ?
O5 Tb1 O3 99.19(11) . . ?
O5 Tb1 O4 73.13(12) . . ?
O5 Tb1 O6 72.04(11) . . ?
O5 Tb1 O7 142.38(12) . . ?
O5 Tb1 O8 77.67(11) . . ?
O7 Tb1 O1 71.93(12) . . ?
O7 Tb1 O4 144.44(12) . . ?
O7 Tb1 O6 76.72(11) . . ?
O7 Tb1 O8 73.30(11) . . ?
O8 Tb1 O1 133.08(10) . . ?
O8 Tb1 O6 72.45(11) . . ?
N13 O1 Tb1 115.5(3) . . ?
N14 O2 Tb1 125.0(3) . . ?
N15 O3 Tb1 124.2(2) . . ?
N16 O4 Tb1 117.7(3) . . ?
N17 O5 Tb1 124.0(3) . . ?
N18 O6 Tb1 118.7(3) . . ?
N19 O7 Tb1 122.3(3) . . ?
N20 O8 Tb1 118.4(3) . . ?
O1 N13 C13 119.6(4) . . ?
O1 N13 C17 119.4(4) . . ?
C13 N13 C17 121.1(4) . . ?
O2 N14 C18 119.2(4) . . ?
O2 N14 C22 119.3(4) . . ?
C22 N14 C18 121.5(4) . . ?
O3 N15 C23 119.0(4) . . ?
O3 N15 C27 119.6(4) . . ?
C23 N15 C27 121.4(4) . . ?
O4 N16 C28 119.9(4) . . ?
O4 N16 C32 119.1(4) . . ?
C32 N16 C28 121.0(4) . . ?
O5 N17 C33 119.5(4) . . ?
O5 N17 C37 120.0(4) . . ?
C33 N17 C37 120.5(4) . . ?
O6 N18 C38 119.2(4) . . ?
C42 N18 O6 118.6(4) . . ?
C42 N18 C38 122.1(4) . . ?
O7 N19 C43 119.7(4) . . ?
O7 N19 C47 119.5(4) . . ?
C43 N19 C47 120.7(4) . . ?
O8 N20 C48 119.6(4) . . ?
O8 N20 C52 119.7(4) . . ?
C52 N20 C48 120.7(4) . . ?
N13 C13 H13 119.6 . . ?
N13 C13 C14 120.9(4) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 121.2 . . ?
C14 C15 C16 117.5(5) . . ?
C16 C15 H15 121.2 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16 119.4 . . ?
N13 C17 C16 119.0(4) . . ?
N13 C17 C18 118.2(4) . . ?
C16 C17 C18 122.7(4) . . ?
N14 C18 C17 118.1(4) . . ?
N14 C18 C19 119.4(4) . . ?
C19 C18 C17 122.5(4) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.9(5) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(5) . . ?
C22 C21 H21 120.1 . . ?
N14 C22 C21 120.0(5) . . ?
N14 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N15 C23 H23 120.0 . . ?
N15 C23 C24 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.4(5) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(5) . . ?
C27 C26 H26 119.5 . . ?
N15 C27 C26 119.2(4) . . ?
N15 C27 C28 118.2(4) . . ?
C26 C27 C28 122.6(5) . . ?
N16 C28 C27 117.9(4) . . ?
N16 C28 C29 120.0(4) . . ?
C29 C28 C27 122.0(4) . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(5) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(5) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.5(5) . . ?
C32 C31 H31 119.8 . . ?
N16 C32 C31 119.9(4) . . ?
N16 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
N17 C33 H33 119.3 . . ?
N17 C33 C34 121.4(5) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(5) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(5) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(5) . . ?
C37 C36 H36 120.0 . . ?
N17 C37 C36 119.7(4) . . ?
N17 C37 C38 119.1(4) . . ?
C36 C37 C38 121.2(5) . . ?
N18 C38 C37 118.9(4) . . ?
N18 C38 C39 119.1(4) . . ?
C39 C38 C37 121.9(5) . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.3(5) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(5) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(5) . . ?
C42 C41 H41 120.0 . . ?
N18 C42 C41 119.3(5) . . ?
N18 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
N19 C43 H43 119.8 . . ?
N19 C43 C44 120.4(5) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(5) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.7(5) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.9(5) . . ?
C47 C46 H46 120.1 . . ?
N19 C47 C46 120.0(5) . . ?
N19 C47 C48 117.2(4) . . ?
C46 C47 C48 122.7(5) . . ?
N20 C48 C47 117.5(4) . . ?
N20 C48 C49 119.7(5) . . ?
C49 C48 C47 122.8(5) . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.7(5) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.3(5) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.8(5) . . ?
C52 C51 H51 119.6 . . ?
N20 C52 C51 119.7(5) . . ?
N20 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
H9A O9 H9B 104.5 . . ?
H10A O10 H10B 104.8 . . ?

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
_geom_hbond_publ_flag
O9 H9A O6 0.87 2.27 3.015(6) 142.7 . yes
O10 H10A N10 0.87 2.14 2.980(19) 162.2 . yes

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
Tb1 O1 N13 C13 94.2(4) . . . . ?
Tb1 O1 N13 C17 -85.3(4) . . . . ?
Tb1 O2 N14 C18 -87.8(4) . . . . ?
Tb1 O2 N14 C22 93.9(4) . . . . ?
Tb1 O3 N15 C23 93.6(4) . . . . ?
Tb1 O3 N15 C27 -88.6(4) . . . . ?
Tb1 O4 N16 C28 -86.5(4) . . . . ?
Tb1 O4 N16 C32 94.9(4) . . . . ?
Tb1 O5 N17 C33 -92.0(4) . . . . ?
Tb1 O5 N17 C37 90.0(4) . . . . ?
Tb1 O6 N18 C38 85.6(4) . . . . ?
Tb1 O6 N18 C42 -96.2(4) . . . . ?
Tb1 O7 N19 C43 -94.8(4) . . . . ?
Tb1 O7 N19 C47 85.8(4) . . . . ?
Tb1 O8 N20 C48 84.6(5) . . . . ?
Tb1 O8 N20 C52 -96.0(4) . . . . ?
O1 N13 C13 C14 -175.8(5) . . . . ?
O1 N13 C17 C16 175.9(4) . . . . ?
O1 N13 C17 C18 -8.3(6) . . . . ?
O2 N14 C18 C17 4.8(6) . . . . ?
O2 N14 C18 C19 -174.9(4) . . . . ?
O2 N14 C22 C21 175.5(4) . . . . ?
O3 N15 C23 C24 176.5(4) . . . . ?
O3 N15 C27 C26 -176.1(4) . . . . ?
O3 N15 C27 C28 2.6(6) . . . . ?
O4 N16 C28 C27 -5.0(6) . . . . ?
O4 N16 C28 C29 179.2(4) . . . . ?
O4 N16 C32 C31 -178.6(4) . . . . ?
O5 N17 C33 C34 -175.3(4) . . . . ?
O5 N17 C37 C36 174.9(4) . . . . ?
O5 N17 C37 C38 -2.8(6) . . . . ?
O6 N18 C38 C37 2.7(7) . . . . ?
O6 N18 C38 C39 178.7(4) . . . . ?
O6 N18 C42 C41 -178.0(4) . . . . ?
O7 N19 C43 C44 179.0(4) . . . . ?
O7 N19 C47 C46 -178.5(4) . . . . ?
O7 N19 C47 C48 4.9(6) . . . . ?
O8 N20 C48 C47 4.4(7) . . . . ?
O8 N20 C48 C49 -176.6(4) . . . . ?
O8 N20 C52 C51 177.6(5) . . . . ?
N13 C13 C14 C15 0.5(8) . . . . ?
N13 C17 C18 N14 66.0(6) . . . . ?
N13 C17 C18 C19 -114.4(5) . . . . ?
N14 C18 C19 C20 -1.7(7) . . . . ?
N15 C23 C24 C25 0.6(7) . . . . ?
N15 C27 C28 N16 64.3(6) . . . . ?
N15 C27 C28 C29 -119.9(5) . . . . ?
N16 C28 C29 C30 0.2(8) . . . . ?
N17 C33 C34 C35 -0.1(7) . . . . ?
N17 C37 C38 N18 -62.5(6) . . . . ?
N17 C37 C38 C39 121.6(5) . . . . ?
N18 C38 C39 C40 0.2(8) . . . . ?
N19 C43 C44 C45 0.0(8) . . . . ?
N19 C47 C48 N20 -70.2(6) . . . . ?
N19 C47 C48 C49 110.8(6) . . . . ?
N20 C48 C49 C50 -2.2(8) . . . . ?
C13 N13 C17 C16 -3.6(7) . . . . ?
C13 N13 C17 C18 172.2(4) . . . . ?
C13 C14 C15 C16 -4.4(8) . . . . ?
C14 C15 C16 C17 4.5(8) . . . . ?
C15 C16 C17 N13 -0.6(7) . . . . ?
C15 C16 C17 C18 -176.2(5) . . . . ?
C16 C17 C18 N14 -118.4(5) . . . . ?
C16 C17 C18 C19 61.3(7) . . . . ?
C17 N13 C13 C14 3.7(8) . . . . ?
C17 C18 C19 C20 178.7(4) . . . . ?
C18 N14 C22 C21 -2.8(7) . . . . ?
C18 C19 C20 C21 -0.6(8) . . . . ?
C19 C20 C21 C22 1.2(8) . . . . ?
C20 C21 C22 N14 0.4(7) . . . . ?
C22 N14 C18 C17 -177.0(4) . . . . ?
C22 N14 C18 C19 3.4(7) . . . . ?
C23 N15 C27 C26 1.7(7) . . . . ?
C23 N15 C27 C28 -179.6(4) . . . . ?
C23 C24 C25 C26 -0.3(7) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
C25 C26 C27 N15 -1.5(7) . . . . ?
C25 C26 C27 C28 180.0(4) . . . . ?
C26 C27 C28 N16 -117.1(5) . . . . ?
C26 C27 C28 C29 58.7(7) . . . . ?
C27 N15 C23 C24 -1.3(7) . . . . ?
C27 C28 C29 C30 -175.5(5) . . . . ?
C28 N16 C32 C31 2.7(7) . . . . ?
C28 C29 C30 C31 1.2(8) . . . . ?
C29 C30 C31 C32 -0.8(8) . . . . ?
C30 C31 C32 N16 -1.2(8) . . . . ?
C32 N16 C28 C27 173.6(4) . . . . ?
C32 N16 C28 C29 -2.2(7) . . . . ?
C33 N17 C37 C36 -3.1(7) . . . . ?
C33 N17 C37 C38 179.3(4) . . . . ?
C33 C34 C35 C36 -1.9(8) . . . . ?
C34 C35 C36 C37 1.4(8) . . . . ?
C35 C36 C37 N17 1.0(7) . . . . ?
C35 C36 C37 C38 178.7(5) . . . . ?
C36 C37 C38 N18 119.9(5) . . . . ?
C36 C37 C38 C39 -56.0(7) . . . . ?
C37 N17 C33 C34 2.6(7) . . . . ?
C37 C38 C39 C40 176.0(5) . . . . ?
C38 N18 C42 C41 0.2(7) . . . . ?
C38 C39 C40 C41 -1.7(9) . . . . ?
C39 C40 C41 C42 2.5(9) . . . . ?
C40 C41 C42 N18 -1.7(8) . . . . ?
C42 N18 C38 C37 -175.4(5) . . . . ?
C42 N18 C38 C39 0.6(7) . . . . ?
C43 N19 C47 C46 2.2(7) . . . . ?
C43 N19 C47 C48 -174.4(4) . . . . ?
C43 C44 C45 C46 1.1(8) . . . . ?
C44 C45 C46 C47 -0.5(8) . . . . ?
C45 C46 C47 N19 -1.1(8) . . . . ?
C45 C46 C47 C48 175.3(5) . . . . ?
C46 C47 C48 N20 113.3(5) . . . . ?
C46 C47 C48 C49 -65.7(7) . . . . ?
C47 N19 C43 C44 -1.6(7) . . . . ?
C47 C48 C49 C50 176.8(5) . . . . ?
C48 N20 C52 C51 -3.0(7) . . . . ?
C48 C49 C50 C51 -0.8(8) . . . . ?
C49 C50 C51 C52 1.9(8) . . . . ?
C50 C51 C52 N20 0.0(8) . . . . ?
C52 N20 C48 C47 -174.9(5) . . . . ?
C52 N20 C48 C49 4.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
####################################################################### 
# 
# 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_Eu_4bipyO2_3AuCN4
_database_code_depnum_ccdc_archive 'CCDC 2324494'
loop_
_audit_author_name
_audit_author_address
'Karpiuk T.E.'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_audit_creation_date             2023-09-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1

_chemical_name_common            ?
_chemical_name_systematic        
"tetrakis(N,N'-dioxide-2,2'-bipyridyl)europium(III) tetracyanoaurate(III) hydrate"
_chemical_formula_moiety         'C40 H32 Eu N8 O8, 3(C4 Au N4), 1.253(H2 O)'
_chemical_formula_sum            'C52 H34.51 Au3 Eu N20 O9.25'
_chemical_formula_weight         1830.40
_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'
Eu Eu -0.1578 3.6682 '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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.1041(11)
_cell_length_b                   23.8591(14)
_cell_length_c                   23.9360(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11481.3(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9153
_cell_measurement_temperature    100.10
_cell_measurement_theta_max      27.533
_cell_measurement_theta_min      2.156
_shelx_estimated_absorpt_T_max   0.260
_shelx_estimated_absorpt_T_min   0.151
_exptl_absorpt_coefficient_mu    8.794
_exptl_absorpt_correction_T_max  0.1082
_exptl_absorpt_correction_T_min  0.0609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2022) was used for absorption correction.
wR2(int) was 0.0969 before and 0.0745 after correction.
The Ratio of minimum to maximum transmission is 0.5628.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   
;
Additional spherical absorption correction applied:
mu*crystal_size_min = 1.85.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6884
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            113867
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.604
_diffrn_reflns_theta_min         1.574
_diffrn_ambient_temperature      100.10
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'Pinhole collimator'
_diffrn_radiation_detector       
'Bruker Photon II 14 charge-integrating pixel array (CPAD) area detector'
_diffrn_radiation_monochromator  'Horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed tube'
_diffrn_source_type              
'Sealed X-ray tube with a TRIUMPH monochromator'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9819
_reflns_number_total             13246
_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 V8.40B (Bruker, 2022)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    .
_refine_diff_density_max         1.680
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         13246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.019
_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)+(0.0212P)²+36.7086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0769
_refine_special_details          
'Interstitial water molecule O10 occupancy refined freely to 0.253(12).'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(O10)=Sof(H10A)=Sof(H10B)=FVAR(1)
3.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49), C50(H50),
  C51(H51), C52(H52)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   isomor
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 0.12151(2) 0.25196(2) 0.30939(2) 0.02017(5) Uani 1 1 d . . . . .
Au2 Au 0.28885(2) 0.24617(2) 0.32423(2) 0.01956(5) Uani 1 1 d . . . . .
Au3 Au 0.46037(2) 0.24634(2) 0.32883(2) 0.02305(6) Uani 1 1 d . . . . .
N1 N 0.1187(3) 0.3051(2) 0.1887(2) 0.0327(12) Uani 1 1 d . . . . .
N2 N 0.1171(3) 0.3728(2) 0.3611(2) 0.0326(12) Uani 1 1 d . . . . .
N3 N 0.1251(3) 0.1977(2) 0.4290(2) 0.0285(11) Uani 1 1 d . . . . .
N4 N 0.1292(3) 0.1299(2) 0.2606(2) 0.0344(13) Uani 1 1 d . . . . .
N5 N 0.2754(3) 0.3620(2) 0.2628(2) 0.0303(12) Uani 1 1 d . . . . .
N6 N 0.2833(3) 0.3068(2) 0.4409(2) 0.0303(12) Uani 1 1 d . . . . .
N7 N 0.3072(3) 0.1289(2) 0.3817(2) 0.0309(12) Uani 1 1 d . . . . .
N8 N 0.2927(3) 0.1896(2) 0.2053(2) 0.0322(12) Uani 1 1 d . . . . .
N9 N 0.4391(3) 0.3768(2) 0.3388(2) 0.0354(13) Uani 1 1 d . . . . .
N10 N 0.4533(3) 0.2346(2) 0.4591(2) 0.0385(14) Uani 1 1 d . . . . .
N11 N 0.4877(3) 0.1170(2) 0.3194(2) 0.0364(13) Uani 1 1 d . . . . .
N12 N 0.4708(3) 0.2568(2) 0.1985(2) 0.0336(12) Uani 1 1 d . . . . .
C1 C 0.1204(3) 0.2859(2) 0.2326(3) 0.0246(12) Uani 1 1 d . . . . .
C2 C 0.1178(3) 0.3290(2) 0.3425(2) 0.0239(12) Uani 1 1 d . . . . .
C3 C 0.1236(3) 0.2184(2) 0.3859(2) 0.0219(12) Uani 1 1 d . . . . .
C4 C 0.1254(3) 0.1743(3) 0.2774(2) 0.0271(13) Uani 1 1 d . . . . .
C5 C 0.2800(3) 0.3202(2) 0.2859(2) 0.0236(12) Uani 1 1 d . . . . .
C6 C 0.2852(3) 0.2845(2) 0.3988(3) 0.0238(12) Uani 1 1 d . . . . .
C7 C 0.2994(3) 0.1716(2) 0.3621(3) 0.0248(13) Uani 1 1 d . . . . .
C8 C 0.2918(3) 0.2095(2) 0.2485(2) 0.0224(12) Uani 1 1 d . . . . .
C9 C 0.4442(3) 0.3296(3) 0.3346(3) 0.0275(13) Uani 1 1 d . . . . .
C10 C 0.4562(3) 0.2395(2) 0.4118(3) 0.0267(13) Uani 1 1 d . . . . .
C11 C 0.4782(3) 0.1642(3) 0.3231(3) 0.0290(14) Uani 1 1 d . . . . .
C12 C 0.4646(3) 0.2523(3) 0.2458(3) 0.0262(13) Uani 1 1 d . . . . .
Eu1 Eu 0.24010(2) 0.49766(2) 0.56441(2) 0.01568(6) Uani 1 1 d . . . . .
O1 O 0.14920(18) 0.56458(14) 0.54946(15) 0.0190(8) Uani 1 1 d . . . . .
O2 O 0.21106(17) 0.53534(15) 0.65146(15) 0.0188(8) Uani 1 1 d . . . . .
O3 O 0.19544(18) 0.46199(15) 0.48145(15) 0.0190(8) Uani 1 1 d . . . . .
O4 O 0.13715(17) 0.44879(14) 0.58696(15) 0.0179(8) Uani 1 1 d . . . . .
O5 O 0.27047(17) 0.41416(15) 0.60714(15) 0.0174(8) Uani 1 1 d . . . . .
O6 O 0.34313(18) 0.51399(15) 0.61769(15) 0.0198(8) Uani 1 1 d . . . . .
O7 O 0.28509(18) 0.57785(15) 0.52206(15) 0.0188(8) Uani 1 1 d . . . . .
O8 O 0.33298(19) 0.46641(15) 0.50678(15) 0.0205(8) Uani 1 1 d . . . . .
N13 N 0.1617(2) 0.61709(18) 0.56520(19) 0.0182(9) Uani 1 1 d . . . . .
N14 N 0.1495(2) 0.54288(19) 0.66924(19) 0.0199(10) Uani 1 1 d . . . . .
N15 N 0.1323(2) 0.46750(18) 0.46705(18) 0.0174(9) Uani 1 1 d . . . . .
N16 N 0.1324(2) 0.39514(18) 0.57180(19) 0.0186(10) Uani 1 1 d . . . . .
N17 N 0.3311(2) 0.39244(18) 0.60474(18) 0.0177(9) Uani 1 1 d . . . . .
N18 N 0.3437(2) 0.50087(18) 0.67185(18) 0.0176(9) Uani 1 1 d . . . . .
N19 N 0.3491(2) 0.58944(18) 0.52413(18) 0.0183(9) Uani 1 1 d . . . . .
N20 N 0.3341(2) 0.48261(19) 0.45347(19) 0.0199(10) Uani 1 1 d . . . . .
C13 C 0.1854(3) 0.6539(2) 0.5279(2) 0.0208(12) Uani 1 1 d . . . . .
H13 H 0.190240 0.643220 0.489847 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2029(3) 0.7075(2) 0.5446(3) 0.0264(13) Uani 1 1 d . . . . .
H14 H 0.219479 0.733620 0.518080 0.032 Uiso 1 1 calc R U . . .
C15 C 0.1961(3) 0.7231(2) 0.6006(2) 0.0238(12) Uani 1 1 d . . . . .
H15 H 0.210457 0.758965 0.613069 0.029 Uiso 1 1 calc R U . . .
C16 C 0.1682(3) 0.6854(2) 0.6374(2) 0.0218(12) Uani 1 1 d . . . . .
H16 H 0.160436 0.696056 0.675130 0.026 Uiso 1 1 calc R U . . .
C17 C 0.1515(3) 0.6324(2) 0.6198(2) 0.0179(11) Uani 1 1 d . . . . .
C18 C 0.1169(3) 0.5918(2) 0.6569(2) 0.0183(11) Uani 1 1 d . . . . .
C19 C 0.0551(3) 0.6015(2) 0.6787(2) 0.0237(12) Uani 1 1 d . . . . .
H19 H 0.033059 0.635826 0.671102 0.028 Uiso 1 1 calc R U . . .
C20 C 0.0245(3) 0.5613(3) 0.7120(2) 0.0259(13) Uani 1 1 d . . . . .
H20 H -0.018317 0.567993 0.727382 0.031 Uiso 1 1 calc R U . . .
C21 C 0.0576(3) 0.5114(3) 0.7222(2) 0.0280(13) Uani 1 1 d . . . . .
H21 H 0.037039 0.483234 0.744289 0.034 Uiso 1 1 calc R U . . .
C22 C 0.1197(3) 0.5027(2) 0.7007(2) 0.0234(11) Uani 1 1 d . . . . .
H22 H 0.142131 0.468368 0.707801 0.028 Uiso 1 1 calc R U . . .
C23 C 0.1147(3) 0.5111(2) 0.4340(2) 0.0197(11) Uani 1 1 d . . . . .
H23 H 0.146949 0.538277 0.423554 0.024 Uiso 1 1 calc R U . . .
C24 C 0.0504(3) 0.5162(2) 0.4154(2) 0.0237(13) Uani 1 1 d . . . . .
H24 H 0.037993 0.546655 0.392131 0.028 Uiso 1 1 calc R U . . .
C25 C 0.0033(3) 0.4762(2) 0.4310(2) 0.0231(12) Uani 1 1 d . . . . .
H25 H -0.041331 0.479106 0.418446 0.028 Uiso 1 1 calc R U . . .
C26 C 0.0223(3) 0.4329(2) 0.4646(2) 0.0236(12) Uani 1 1 d . . . . .
H26 H -0.009363 0.405434 0.475446 0.028 Uiso 1 1 calc R U . . .
C27 C 0.0872(3) 0.4286(2) 0.4831(2) 0.0185(11) Uani 1 1 d . . . . .
C28 C 0.1103(3) 0.3821(2) 0.5195(2) 0.0190(11) Uani 1 1 d . . . . .
C29 C 0.1062(3) 0.3266(2) 0.5033(2) 0.0240(12) Uani 1 1 d . . . . .
H29 H 0.091264 0.317137 0.466838 0.029 Uiso 1 1 calc R U . . .
C30 C 0.1241(3) 0.2849(2) 0.5409(3) 0.0259(13) Uani 1 1 d . . . . .
H30 H 0.122264 0.246568 0.530188 0.031 Uiso 1 1 calc R U . . .
C31 C 0.1446(3) 0.2994(2) 0.5937(3) 0.0266(13) Uani 1 1 d . . . . .
H31 H 0.155937 0.270941 0.619826 0.032 Uiso 1 1 calc R U . . .
C32 C 0.1488(3) 0.3548(2) 0.6090(2) 0.0221(12) Uani 1 1 d . . . . .
H32 H 0.163077 0.364722 0.645486 0.027 Uiso 1 1 calc R U . . .
C33 C 0.3451(3) 0.3553(2) 0.5638(2) 0.0230(12) Uani 1 1 d . . . . .
H33 H 0.312966 0.347578 0.535739 0.028 Uiso 1 1 calc R U . . .
C34 C 0.4056(3) 0.3288(2) 0.5625(3) 0.0280(13) Uani 1 1 d . . . . .
H34 H 0.414832 0.302037 0.534215 0.034 Uiso 1 1 calc R U . . .
C35 C 0.4527(3) 0.3410(2) 0.6022(3) 0.0286(14) Uani 1 1 d . . . . .
H35 H 0.494973 0.323163 0.601319 0.034 Uiso 1 1 calc R U . . .
C36 C 0.4379(3) 0.3797(2) 0.6436(3) 0.0265(13) Uani 1 1 d . . . . .
H36 H 0.469657 0.388025 0.671835 0.032 Uiso 1 1 calc R U . . .
C37 C 0.3768(3) 0.4061(2) 0.6437(2) 0.0182(11) Uani 1 1 d . . . . .
C38 C 0.3584(3) 0.4473(2) 0.6876(2) 0.0175(11) Uani 1 1 d . . . . .
C39 C 0.3606(3) 0.4344(2) 0.7434(2) 0.0260(13) Uani 1 1 d . . . . .
H39 H 0.370918 0.397237 0.754830 0.031 Uiso 1 1 calc R U . . .
C40 C 0.3479(3) 0.4748(3) 0.7828(3) 0.0318(14) Uani 1 1 d . . . . .
H40 H 0.348652 0.465647 0.821465 0.038 Uiso 1 1 calc R U . . .
C41 C 0.3341(3) 0.5284(2) 0.7659(2) 0.0246(13) Uani 1 1 d . . . . .
H41 H 0.325880 0.556796 0.792831 0.030 Uiso 1 1 calc R U . . .
C42 C 0.3321(3) 0.5409(2) 0.7103(2) 0.0220(12) Uani 1 1 d . . . . .
H42 H 0.322578 0.578082 0.698625 0.026 Uiso 1 1 calc R U . . .
C43 C 0.3734(3) 0.6238(2) 0.5644(2) 0.0255(13) Uani 1 1 d . . . . .
H43 H 0.343584 0.640178 0.590542 0.031 Uiso 1 1 calc R U . . .
C44 C 0.4394(3) 0.6354(3) 0.5680(3) 0.0290(14) Uani 1 1 d . . . . .
H44 H 0.455636 0.659356 0.596596 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4828(3) 0.6118(2) 0.5296(3) 0.0287(14) Uani 1 1 d . . . . .
H45 H 0.529131 0.619360 0.531786 0.034 Uiso 1 1 calc R U . . .
C46 C 0.4584(3) 0.5772(2) 0.4880(3) 0.0266(13) Uani 1 1 d . . . . .
H46 H 0.487694 0.560997 0.461412 0.032 Uiso 1 1 calc R U . . .
C47 C 0.3906(3) 0.5663(2) 0.4856(2) 0.0208(12) Uani 1 1 d . . . . .
C48 C 0.3603(3) 0.5334(2) 0.4399(2) 0.0210(12) Uani 1 1 d . . . . .
C49 C 0.3593(3) 0.5513(2) 0.3852(2) 0.0233(12) Uani 1 1 d . . . . .
H49 H 0.376952 0.587006 0.375713 0.028 Uiso 1 1 calc R U . . .
C50 C 0.3326(3) 0.5174(3) 0.3441(3) 0.0289(14) Uani 1 1 d . . . . .
H50 H 0.330415 0.529934 0.306441 0.035 Uiso 1 1 calc R U . . .
C51 C 0.3092(3) 0.4651(2) 0.3588(2) 0.0263(13) Uani 1 1 d . . . . .
H51 H 0.292595 0.440606 0.330775 0.032 Uiso 1 1 calc R U . . .
C52 C 0.3098(3) 0.4482(2) 0.4130(2) 0.0209(12) Uani 1 1 d . . . . .
H52 H 0.293178 0.412281 0.422724 0.025 Uiso 1 1 calc R U . . .
O9 O 0.4920(2) 0.50857(19) 0.6303(2) 0.0469(13) Uani 1 1 d G . . . .
H9A H 0.455773 0.522025 0.615197 0.070 Uiso 1 1 d G U . . .
H9B H 0.507960 0.536138 0.650019 0.070 Uiso 1 1 d G U . . .
O10 O 0.4783(9) 0.1960(6) 0.5768(6) 0.025(5) Uani 0.253(12) 1 d G . P . .
H10A H 0.479177 0.209367 0.543001 0.038 Uiso 0.253(12) 1 d G U P . .
H10B H 0.482099 0.225183 0.598322 0.038 Uiso 0.253(12) 1 d G U P . .


_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 Au2 3.3856(3) . ?
Au1 C1 2.008(6) . ?
Au1 C2 2.004(6) . ?
Au1 C3 2.000(6) . ?
Au1 C4 2.007(6) . ?
Au2 Au3 3.4501(3) . ?
Au2 C5 1.999(6) . ?
Au2 C6 2.007(6) . ?
Au2 C7 2.009(6) . ?
Au2 C8 2.015(6) . ?
Au3 C9 2.018(6) . ?
Au3 C10 1.995(7) . ?
Au3 C11 1.997(6) . ?
Au3 C12 1.995(6) . ?
N1 C1 1.148(7) . ?
N2 C2 1.135(7) . ?
N3 C3 1.142(7) . ?
N4 C4 1.136(7) . ?
N5 C5 1.142(7) . ?
N6 C6 1.140(7) . ?
N7 C7 1.132(7) . ?
N8 C8 1.138(7) . ?
N9 C9 1.135(7) . ?
N10 C10 1.140(8) . ?
N11 C11 1.145(8) . ?
N12 C12 1.143(8) . ?
Eu1 O1 2.453(4) . ?
Eu1 O2 2.343(4) . ?
Eu1 O3 2.340(4) . ?
Eu1 O4 2.436(4) . ?
Eu1 O5 2.321(3) . ?
Eu1 O6 2.463(4) . ?
Eu1 O7 2.347(4) . ?
Eu1 O8 2.438(4) . ?
O1 N13 1.332(5) . ?
O2 N14 1.321(6) . ?
O3 N15 1.321(5) . ?
O4 N16 1.334(5) . ?
O5 N17 1.325(5) . ?
O6 N18 1.334(5) . ?
O7 N19 1.318(5) . ?
O8 N20 1.333(5) . ?
N13 C13 1.341(7) . ?
N13 C17 1.373(7) . ?
N14 C18 1.370(7) . ?
N14 C22 1.359(7) . ?
N15 C23 1.355(7) . ?
N15 C27 1.353(7) . ?
N16 C28 1.363(7) . ?
N16 C32 1.351(7) . ?
N17 C33 1.351(7) . ?
N17 C37 1.350(7) . ?
N18 C38 1.365(7) . ?
N18 C42 1.346(7) . ?
N19 C43 1.356(7) . ?
N19 C47 1.361(7) . ?
N20 C48 1.361(7) . ?
N20 C52 1.360(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(7) . ?
C17 C18 1.488(7) . ?
C18 C19 1.367(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.372(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.364(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(8) . ?
C27 C28 1.487(7) . ?
C28 C29 1.381(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.370(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(8) . ?
C37 C38 1.486(7) . ?
C38 C39 1.371(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.370(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.365(8) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.358(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(8) . ?
C47 C48 1.478(8) . ?
C48 C49 1.377(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.359(8) . ?
C52 H52 0.9500 . ?
O9 H9A 0.8747 . ?
O9 H9B 0.8709 . ?
O10 H10A 0.8699 . ?
O10 H10B 0.8691 . ?

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
C1 Au1 Au2 97.10(17) . . ?
C2 Au1 Au2 91.90(17) . . ?
C2 Au1 C1 89.5(2) . . ?
C2 Au1 C4 179.1(2) . . ?
C3 Au1 Au2 82.33(16) . . ?
C3 Au1 C1 179.4(2) . . ?
C3 Au1 C2 90.3(2) . . ?
C3 Au1 C4 88.8(2) . . ?
C4 Au1 Au2 87.91(17) . . ?
C4 Au1 C1 91.4(2) . . ?
Au1 Au2 Au3 175.165(9) . . ?
C5 Au2 Au1 80.07(16) . . ?
C5 Au2 Au3 95.88(16) . . ?
C5 Au2 C6 90.1(2) . . ?
C5 Au2 C7 178.9(2) . . ?
C5 Au2 C8 88.5(2) . . ?
C6 Au2 Au1 92.18(17) . . ?
C6 Au2 Au3 90.45(17) . . ?
C6 Au2 C7 90.4(2) . . ?
C6 Au2 C8 178.6(2) . . ?
C7 Au2 Au1 100.89(16) . . ?
C7 Au2 Au3 83.14(16) . . ?
C7 Au2 C8 91.0(2) . . ?
C8 Au2 Au1 87.29(16) . . ?
C8 Au2 Au3 89.98(16) . . ?
C9 Au3 Au2 80.93(16) . . ?
C10 Au3 Au2 89.40(16) . . ?
C10 Au3 C9 90.3(2) . . ?
C10 Au3 C11 89.7(2) . . ?
C11 Au3 Au2 100.15(18) . . ?
C11 Au3 C9 178.9(2) . . ?
C12 Au3 Au2 90.65(16) . . ?
C12 Au3 C9 90.3(2) . . ?
C12 Au3 C10 179.4(2) . . ?
C12 Au3 C11 89.6(2) . . ?
N1 C1 Au1 178.9(6) . . ?
N2 C2 Au1 178.5(6) . . ?
N3 C3 Au1 178.0(5) . . ?
N4 C4 Au1 177.7(6) . . ?
N5 C5 Au2 178.4(5) . . ?
N6 C6 Au2 179.3(6) . . ?
N7 C7 Au2 177.1(5) . . ?
N8 C8 Au2 178.6(5) . . ?
N9 C9 Au3 175.8(5) . . ?
N10 C10 Au3 178.6(6) . . ?
N11 C11 Au3 179.1(6) . . ?
N12 C12 Au3 176.0(5) . . ?
O1 Eu1 O6 126.80(12) . . ?
O2 Eu1 O1 72.21(12) . . ?
O2 Eu1 O4 76.99(12) . . ?
O2 Eu1 O6 71.85(12) . . ?
O2 Eu1 O7 99.63(13) . . ?
O2 Eu1 O8 144.21(12) . . ?
O3 Eu1 O1 80.04(12) . . ?
O3 Eu1 O2 143.01(12) . . ?
O3 Eu1 O4 71.82(12) . . ?
O3 Eu1 O6 145.04(12) . . ?
O3 Eu1 O7 94.47(13) . . ?
O3 Eu1 O8 72.69(12) . . ?
O4 Eu1 O1 73.20(12) . . ?
O4 Eu1 O6 132.48(12) . . ?
O4 Eu1 O8 129.03(12) . . ?
O5 Eu1 O1 144.98(12) . . ?
O5 Eu1 O2 90.17(13) . . ?
O5 Eu1 O3 99.37(13) . . ?
O5 Eu1 O4 73.45(12) . . ?
O5 Eu1 O6 71.72(12) . . ?
O5 Eu1 O7 142.06(13) . . ?
O5 Eu1 O8 77.61(12) . . ?
O7 Eu1 O1 72.15(12) . . ?
O7 Eu1 O4 144.44(12) . . ?
O7 Eu1 O6 76.73(12) . . ?
O7 Eu1 O8 73.12(12) . . ?
O8 Eu1 O1 133.39(12) . . ?
O8 Eu1 O6 72.38(12) . . ?
N13 O1 Eu1 115.5(3) . . ?
N14 O2 Eu1 124.9(3) . . ?
N15 O3 Eu1 123.6(3) . . ?
N16 O4 Eu1 117.4(3) . . ?
N17 O5 Eu1 123.9(3) . . ?
N18 O6 Eu1 118.3(3) . . ?
N19 O7 Eu1 122.1(3) . . ?
N20 O8 Eu1 117.8(3) . . ?
O1 N13 C13 119.7(4) . . ?
O1 N13 C17 119.5(4) . . ?
C13 N13 C17 120.9(5) . . ?
O2 N14 C18 119.6(4) . . ?
O2 N14 C22 119.7(4) . . ?
C22 N14 C18 120.6(5) . . ?
O3 N15 C23 118.7(4) . . ?
O3 N15 C27 120.1(4) . . ?
C27 N15 C23 121.1(5) . . ?
O4 N16 C28 119.5(4) . . ?
O4 N16 C32 119.1(5) . . ?
C32 N16 C28 121.4(5) . . ?
O5 N17 C33 118.7(4) . . ?
O5 N17 C37 120.1(4) . . ?
C37 N17 C33 121.1(5) . . ?
O6 N18 C38 119.4(4) . . ?
O6 N18 C42 119.8(4) . . ?
C42 N18 C38 120.8(5) . . ?
O7 N19 C43 120.3(5) . . ?
O7 N19 C47 119.2(4) . . ?
C43 N19 C47 120.5(5) . . ?
O8 N20 C48 119.6(4) . . ?
O8 N20 C52 120.0(4) . . ?
C52 N20 C48 120.4(5) . . ?
N13 C13 H13 119.9 . . ?
N13 C13 C14 120.1(5) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(5) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(5) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16 119.9 . . ?
N13 C17 C16 120.1(5) . . ?
N13 C17 C18 117.6(5) . . ?
C16 C17 C18 122.0(5) . . ?
N14 C18 C17 117.4(5) . . ?
C19 C18 N14 119.8(5) . . ?
C19 C18 C17 122.8(5) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.7(5) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(6) . . ?
C22 C21 H21 119.9 . . ?
N14 C22 C21 120.3(5) . . ?
N14 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
N15 C23 H23 119.9 . . ?
N15 C23 C24 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.5(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.1(5) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(6) . . ?
C27 C26 H26 119.7 . . ?
N15 C27 C26 119.5(5) . . ?
N15 C27 C28 117.9(5) . . ?
C26 C27 C28 122.6(5) . . ?
N16 C28 C27 118.0(5) . . ?
N16 C28 C29 119.8(5) . . ?
C29 C28 C27 122.1(5) . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.2(5) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(5) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(5) . . ?
C32 C31 H31 119.8 . . ?
N16 C32 C31 119.7(5) . . ?
N16 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
N17 C33 H33 119.9 . . ?
N17 C33 C34 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.1(5) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(6) . . ?
C37 C36 H36 120.1 . . ?
N17 C37 C36 119.7(5) . . ?
N17 C37 C38 118.5(5) . . ?
C36 C37 C38 121.7(5) . . ?
N18 C38 C37 118.5(5) . . ?
N18 C38 C39 119.1(5) . . ?
C39 C38 C37 122.2(5) . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(6) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.3(6) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(5) . . ?
C42 C41 H41 120.0 . . ?
N18 C42 C41 120.4(5) . . ?
N18 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
N19 C43 H43 119.4 . . ?
N19 C43 C44 121.3(6) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(6) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.7(5) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.4(6) . . ?
C47 C46 H46 120.3 . . ?
N19 C47 C46 119.8(5) . . ?
N19 C47 C48 117.7(5) . . ?
C46 C47 C48 122.4(5) . . ?
N20 C48 C47 117.1(5) . . ?
N20 C48 C49 119.8(5) . . ?
C49 C48 C47 123.0(5) . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.1(5) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.7 . . ?
C51 C50 C49 118.7(6) . . ?
C51 C50 H50 120.7 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.5(6) . . ?
C52 C51 H51 119.7 . . ?
N20 C52 H52 119.8 . . ?
C51 C52 N20 120.4(5) . . ?
C51 C52 H52 119.8 . . ?
H9A O9 H9B 104.7 . . ?
H10A O10 H10B 104.8 . . ?

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
_geom_hbond_publ_flag
O9 H9A O6 0.87 2.27 3.012(6) 142.0 . yes
O10 H10A N10 0.87 2.16 3.005(16) 164.2 . yes

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
Eu1 O1 N13 C13 93.4(5) . . . . ?
Eu1 O1 N13 C17 -85.2(5) . . . . ?
Eu1 O2 N14 C18 -87.7(5) . . . . ?
Eu1 O2 N14 C22 93.9(5) . . . . ?
Eu1 O3 N15 C23 94.0(5) . . . . ?
Eu1 O3 N15 C27 -89.0(5) . . . . ?
Eu1 O4 N16 C28 -86.8(5) . . . . ?
Eu1 O4 N16 C32 94.2(5) . . . . ?
Eu1 O5 N17 C33 -92.3(5) . . . . ?
Eu1 O5 N17 C37 89.7(5) . . . . ?
Eu1 O6 N18 C38 85.8(5) . . . . ?
Eu1 O6 N18 C42 -96.5(5) . . . . ?
Eu1 O7 N19 C43 -94.4(5) . . . . ?
Eu1 O7 N19 C47 85.3(5) . . . . ?
Eu1 O8 N20 C48 84.7(5) . . . . ?
Eu1 O8 N20 C52 -95.9(5) . . . . ?
O1 N13 C13 C14 -175.6(5) . . . . ?
O1 N13 C17 C16 175.8(5) . . . . ?
O1 N13 C17 C18 -9.3(7) . . . . ?
O2 N14 C18 C17 4.7(7) . . . . ?
O2 N14 C18 C19 -175.1(5) . . . . ?
O2 N14 C22 C21 176.0(5) . . . . ?
O3 N15 C23 C24 176.0(5) . . . . ?
O3 N15 C27 C26 -175.7(5) . . . . ?
O3 N15 C27 C28 3.3(7) . . . . ?
O4 N16 C28 C27 -4.8(7) . . . . ?
O4 N16 C28 C29 179.1(5) . . . . ?
O4 N16 C32 C31 -179.5(5) . . . . ?
O5 N17 C33 C34 -175.0(5) . . . . ?
O5 N17 C37 C36 174.5(5) . . . . ?
O5 N17 C37 C38 -2.1(7) . . . . ?
O6 N18 C38 C37 3.3(7) . . . . ?
O6 N18 C38 C39 178.3(5) . . . . ?
O6 N18 C42 C41 -178.5(5) . . . . ?
O7 N19 C43 C44 178.5(5) . . . . ?
O7 N19 C47 C46 -178.5(5) . . . . ?
O7 N19 C47 C48 5.7(7) . . . . ?
O8 N20 C48 C47 4.2(7) . . . . ?
O8 N20 C48 C49 -177.4(5) . . . . ?
O8 N20 C52 C51 178.2(5) . . . . ?
N13 C13 C14 C15 0.3(8) . . . . ?
N13 C17 C18 N14 67.0(6) . . . . ?
N13 C17 C18 C19 -113.2(6) . . . . ?
N14 C18 C19 C20 -1.9(8) . . . . ?
N15 C23 C24 C25 0.2(8) . . . . ?
N15 C27 C28 N16 64.6(7) . . . . ?
N15 C27 C28 C29 -119.4(6) . . . . ?
N16 C28 C29 C30 0.6(8) . . . . ?
N17 C33 C34 C35 -1.6(8) . . . . ?
N17 C37 C38 N18 -63.9(7) . . . . ?
N17 C37 C38 C39 121.2(6) . . . . ?
N18 C38 C39 C40 0.3(8) . . . . ?
N19 C43 C44 C45 0.4(9) . . . . ?
N19 C47 C48 N20 -71.5(7) . . . . ?
N19 C47 C48 C49 110.2(6) . . . . ?
N20 C48 C49 C50 -0.9(8) . . . . ?
C13 N13 C17 C16 -2.7(8) . . . . ?
C13 N13 C17 C18 172.2(5) . . . . ?
C13 C14 C15 C16 -3.9(8) . . . . ?
C14 C15 C16 C17 4.1(8) . . . . ?
C15 C16 C17 N13 -1.0(8) . . . . ?
C15 C16 C17 C18 -175.6(5) . . . . ?
C16 C17 C18 N14 -118.2(6) . . . . ?
C16 C17 C18 C19 61.6(8) . . . . ?
C17 N13 C13 C14 3.0(8) . . . . ?
C17 C18 C19 C20 178.3(5) . . . . ?
C18 N14 C22 C21 -2.4(8) . . . . ?
C18 C19 C20 C21 -0.3(8) . . . . ?
C19 C20 C21 C22 1.2(9) . . . . ?
C20 C21 C22 N14 0.2(9) . . . . ?
C22 N14 C18 C17 -176.9(5) . . . . ?
C22 N14 C18 C19 3.3(8) . . . . ?
C23 N15 C27 C26 1.2(8) . . . . ?
C23 N15 C27 C28 -179.9(5) . . . . ?
C23 C24 C25 C26 0.2(8) . . . . ?
C24 C25 C26 C27 0.1(8) . . . . ?
C25 C26 C27 N15 -0.8(8) . . . . ?
C25 C26 C27 C28 -179.7(5) . . . . ?
C26 C27 C28 N16 -116.5(6) . . . . ?
C26 C27 C28 C29 59.5(8) . . . . ?
C27 N15 C23 C24 -0.9(8) . . . . ?
C27 C28 C29 C30 -175.3(5) . . . . ?
C28 N16 C32 C31 1.5(8) . . . . ?
C28 C29 C30 C31 1.0(9) . . . . ?
C29 C30 C31 C32 -1.4(9) . . . . ?
C30 C31 C32 N16 0.2(8) . . . . ?
C32 N16 C28 C27 174.2(5) . . . . ?
C32 N16 C28 C29 -1.9(8) . . . . ?
C33 N17 C37 C36 -3.5(8) . . . . ?
C33 N17 C37 C38 179.9(5) . . . . ?
C33 C34 C35 C36 0.8(9) . . . . ?
C34 C35 C36 C37 -1.3(9) . . . . ?
C35 C36 C37 N17 2.6(8) . . . . ?
C35 C36 C37 C38 179.1(5) . . . . ?
C36 C37 C38 N18 119.5(6) . . . . ?
C36 C37 C38 C39 -55.3(8) . . . . ?
C37 N17 C33 C34 3.0(8) . . . . ?
C37 C38 C39 C40 175.1(5) . . . . ?
C38 N18 C42 C41 -0.8(8) . . . . ?
C38 C39 C40 C41 -1.1(9) . . . . ?
C39 C40 C41 C42 0.9(9) . . . . ?
C40 C41 C42 N18 0.0(9) . . . . ?
C42 N18 C38 C37 -174.4(5) . . . . ?
C42 N18 C38 C39 0.6(8) . . . . ?
C43 N19 C47 C46 1.2(8) . . . . ?
C43 N19 C47 C48 -174.6(5) . . . . ?
C43 C44 C45 C46 0.3(9) . . . . ?
C44 C45 C46 C47 -0.3(9) . . . . ?
C45 C46 C47 N19 -0.4(8) . . . . ?
C45 C46 C47 C48 175.1(5) . . . . ?
C46 C47 C48 N20 112.8(6) . . . . ?
C46 C47 C48 C49 -65.4(8) . . . . ?
C47 N19 C43 C44 -1.2(8) . . . . ?
C47 C48 C49 C50 177.3(5) . . . . ?
C48 N20 C52 C51 -2.4(8) . . . . ?
C48 C49 C50 C51 -2.0(9) . . . . ?
C49 C50 C51 C52 2.8(9) . . . . ?
C50 C51 C52 N20 -0.7(9) . . . . ?
C52 N20 C48 C47 -175.2(5) . . . . ?
C52 N20 C48 C49 3.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
####################################################################### 
# 
# 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_Ce_4bipyO2_3AuCN4
_database_code_depnum_ccdc_archive 'CCDC 2324495'
loop_
_audit_author_name
_audit_author_address
'Karpiuk T.E.'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_audit_creation_date             2023-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1

_chemical_name_common            ?
_chemical_name_systematic        
"tetrakis(N,N'-dioxide-2,2'-bipyridyl)cerium(III) tetracyanoaurate(III) hydrate"
_chemical_formula_moiety         'C40 H32 Ce N8 O8, 3(C4 Au N4), 1.199(H2 O)'
_chemical_formula_sum            'C52 H34.40 Au3 Ce N20 O9.20'
_chemical_formula_weight         1817.59
_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'
Ce Ce -0.2486 2.6331 '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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.2203(7)
_cell_length_b                   23.8559(8)
_cell_length_c                   23.9799(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11567.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100.04
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.409
_shelx_estimated_absorpt_T_max   0.270
_shelx_estimated_absorpt_T_min   0.159
_exptl_absorpt_coefficient_mu    8.431
_exptl_absorpt_correction_T_max  0.1864
_exptl_absorpt_correction_T_min  0.1176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2022) was used for absorption correction.
wR2(int) was 0.0867 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.6309.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   
;
Additional spherical absorption correction applied:
mu*crystal_size_min = 1.3
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6840
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            107468
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.570
_diffrn_ambient_temperature      100.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'Pinhole collimator'
_diffrn_radiation_detector       
'Bruker Photon II 14 charge-integrating pixel array (CPAD) area detector'
_diffrn_radiation_monochromator  'Horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed tube'
_diffrn_source_type              
'Sealed X-ray tube with a TRIUMPH monochromator'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10110
_reflns_number_total             13275
_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 V8.40B (Bruker, 2022)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    .
_refine_diff_density_max         1.085
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         13275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.019
_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)+(0.0146P)²+11.1533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0508
_refine_special_details          
'Interstitial water molecule O10 occupancy refined freely to 0.199(8).'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(O10)=Sof(H10A)=Sof(H10B)=FVAR(1)
3.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49), C50(H50),
  C51(H51), C52(H52)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   isomor
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 0.12155(2) 0.25256(2) 0.30719(2) 0.01627(4) Uani 1 1 d . . . . .
Au2 Au 0.28868(2) 0.24598(2) 0.32694(2) 0.01603(4) Uani 1 1 d . . . . .
Au3 Au 0.46002(2) 0.24596(2) 0.32951(2) 0.01974(4) Uani 1 1 d . . . . .
N1 N 0.11778(18) 0.30679(13) 0.18729(14) 0.0282(8) Uani 1 1 d . . . . .
N2 N 0.11463(18) 0.37283(13) 0.36056(14) 0.0279(8) Uani 1 1 d . . . . .
N3 N 0.12504(17) 0.19751(13) 0.42628(14) 0.0255(8) Uani 1 1 d . . . . .
N4 N 0.13071(18) 0.13084(13) 0.25750(14) 0.0300(8) Uani 1 1 d . . . . .
N5 N 0.27325(18) 0.36097(13) 0.26476(14) 0.0274(8) Uani 1 1 d . . . . .
N6 N 0.28155(18) 0.30715(13) 0.44320(14) 0.0276(8) Uani 1 1 d . . . . .
N7 N 0.30837(18) 0.12841(14) 0.38410(14) 0.0284(8) Uani 1 1 d . . . . .
N8 N 0.29498(18) 0.18925(13) 0.20872(15) 0.0287(8) Uani 1 1 d . . . . .
N9 N 0.43724(19) 0.37622(15) 0.33867(16) 0.0351(9) Uani 1 1 d . . . . .
N10 N 0.4525(2) 0.23442(17) 0.45955(16) 0.0399(10) Uani 1 1 d . . . . .
N11 N 0.48845(19) 0.11693(14) 0.32060(16) 0.0324(9) Uani 1 1 d . . . . .
N12 N 0.47170(17) 0.25610(13) 0.19919(15) 0.0275(8) Uani 1 1 d . . . . .
C1 C 0.1202(2) 0.28702(15) 0.23092(17) 0.0209(8) Uani 1 1 d . . . . .
C2 C 0.11721(19) 0.32930(15) 0.34122(16) 0.0204(8) Uani 1 1 d . . . . .
C3 C 0.1241(2) 0.21852(14) 0.38355(16) 0.0200(8) Uani 1 1 d . . . . .
C4 C 0.1267(2) 0.17495(15) 0.27411(16) 0.0224(8) Uani 1 1 d . . . . .
C5 C 0.27867(19) 0.31989(15) 0.28845(15) 0.0192(8) Uani 1 1 d . . . . .
C6 C 0.28397(19) 0.28470(14) 0.40146(17) 0.0201(8) Uani 1 1 d . . . . .
C7 C 0.30073(19) 0.17114(16) 0.36399(16) 0.0211(8) Uani 1 1 d . . . . .
C8 C 0.29293(19) 0.20927(15) 0.25188(16) 0.0199(8) Uani 1 1 d . . . . .
C9 C 0.4433(2) 0.32897(16) 0.33480(17) 0.0245(9) Uani 1 1 d . . . . .
C10 C 0.4554(2) 0.23904(16) 0.41256(18) 0.0256(9) Uani 1 1 d . . . . .
C11 C 0.47849(19) 0.16376(16) 0.32394(17) 0.0229(9) Uani 1 1 d . . . . .
C12 C 0.46552(18) 0.25235(15) 0.24630(17) 0.0224(8) Uani 1 1 d . . . . .
Ce1 Ce 0.24093(2) 0.49727(2) 0.56330(2) 0.01257(4) Uani 1 1 d . . . . .
O1 O 0.14891(12) 0.56721(9) 0.54961(10) 0.0160(5) Uani 1 1 d . . . . .
O2 O 0.21037(12) 0.53586(10) 0.65273(10) 0.0165(5) Uani 1 1 d . . . . .
O3 O 0.19369(12) 0.45997(10) 0.47895(10) 0.0151(5) Uani 1 1 d . . . . .
O4 O 0.13566(12) 0.44677(9) 0.58581(10) 0.0156(5) Uani 1 1 d . . . . .
O5 O 0.27274(12) 0.41195(9) 0.60859(10) 0.0157(5) Uani 1 1 d . . . . .
O6 O 0.34594(12) 0.51341(9) 0.61888(10) 0.0158(5) Uani 1 1 d . . . . .
O7 O 0.28842(12) 0.57952(10) 0.51942(11) 0.0181(5) Uani 1 1 d . . . . .
O8 O 0.33562(13) 0.46546(9) 0.50330(10) 0.0163(5) Uani 1 1 d . . . . .
N13 N 0.16273(15) 0.61924(11) 0.56694(13) 0.0147(6) Uani 1 1 d . . . . .
N14 N 0.14848(15) 0.54367(12) 0.66980(13) 0.0163(7) Uani 1 1 d . . . . .
N15 N 0.13059(15) 0.46580(11) 0.46515(12) 0.0147(6) Uani 1 1 d . . . . .
N16 N 0.13107(15) 0.39342(11) 0.57043(12) 0.0150(6) Uani 1 1 d . . . . .
N17 N 0.33350(15) 0.39107(11) 0.60624(13) 0.0164(7) Uani 1 1 d . . . . .
N18 N 0.34561(14) 0.50011(12) 0.67313(12) 0.0163(6) Uani 1 1 d . . . . .
N19 N 0.35310(15) 0.58917(11) 0.52153(13) 0.0161(7) Uani 1 1 d . . . . .
N20 N 0.33583(15) 0.48225(11) 0.45044(12) 0.0163(6) Uani 1 1 d . . . . .
C13 C 0.18724(18) 0.65627(14) 0.53008(16) 0.0180(8) Uani 1 1 d . . . . .
H13 H 0.191993 0.645932 0.492036 0.022 Uiso 1 1 calc R U . . .
C14 C 0.2056(2) 0.70946(15) 0.54739(16) 0.0230(9) Uani 1 1 d . . . . .
H14 H 0.223333 0.735563 0.521463 0.028 Uiso 1 1 calc R U . . .
C15 C 0.1979(2) 0.72413(15) 0.60272(17) 0.0239(9) Uani 1 1 d . . . . .
H15 H 0.212079 0.759813 0.615604 0.029 Uiso 1 1 calc R U . . .
C16 C 0.16925(19) 0.68631(14) 0.63920(16) 0.0188(8) Uani 1 1 d . . . . .
H16 H 0.161470 0.697005 0.676796 0.023 Uiso 1 1 calc R U . . .
C17 C 0.15188(18) 0.63332(14) 0.62166(15) 0.0158(8) Uani 1 1 d . . . . .
C18 C 0.11696(18) 0.59261(13) 0.65735(15) 0.0155(8) Uani 1 1 d . . . . .
C19 C 0.0548(2) 0.60257(15) 0.67844(15) 0.0197(8) Uani 1 1 d . . . . .
H19 H 0.032919 0.636923 0.670577 0.024 Uiso 1 1 calc R U . . .
C20 C 0.0242(2) 0.56254(16) 0.71103(16) 0.0240(9) Uani 1 1 d . . . . .
H20 H -0.018271 0.569449 0.726441 0.029 Uiso 1 1 calc R U . . .
C21 C 0.0562(2) 0.51225(15) 0.72105(16) 0.0246(9) Uani 1 1 d . . . . .
H21 H 0.034987 0.483857 0.742326 0.030 Uiso 1 1 calc R U . . .
C22 C 0.11820(19) 0.50355(15) 0.70024(15) 0.0205(8) Uani 1 1 d . . . . .
H22 H 0.140184 0.469059 0.707220 0.025 Uiso 1 1 calc R U . . .
C23 C 0.11267(18) 0.50944(14) 0.43307(15) 0.0174(8) Uani 1 1 d . . . . .
H23 H 0.144587 0.536617 0.422384 0.021 Uiso 1 1 calc R U . . .
C24 C 0.0477(2) 0.51482(14) 0.41561(15) 0.0199(8) Uani 1 1 d . . . . .
H24 H 0.035001 0.545595 0.392872 0.024 Uiso 1 1 calc R U . . .
C25 C 0.0016(2) 0.47535(14) 0.43134(15) 0.0205(8) Uani 1 1 d . . . . .
H25 H -0.042965 0.478555 0.419321 0.025 Uiso 1 1 calc R U . . .
C26 C 0.02079(19) 0.43117(15) 0.46465(15) 0.0182(8) Uani 1 1 d . . . . .
H26 H -0.010580 0.403645 0.475589 0.022 Uiso 1 1 calc R U . . .
C27 C 0.08583(18) 0.42700(13) 0.48214(15) 0.0133(7) Uani 1 1 d . . . . .
C28 C 0.10903(17) 0.38062(14) 0.51843(15) 0.0146(7) Uani 1 1 d . . . . .
C29 C 0.10488(19) 0.32504(14) 0.50176(16) 0.0199(8) Uani 1 1 d . . . . .
H29 H 0.089786 0.315851 0.465368 0.024 Uiso 1 1 calc R U . . .
C30 C 0.1230(2) 0.28301(14) 0.53870(17) 0.0237(9) Uani 1 1 d . . . . .
H30 H 0.121093 0.244811 0.527600 0.028 Uiso 1 1 calc R U . . .
C31 C 0.14368(19) 0.29710(15) 0.59167(17) 0.0216(9) Uani 1 1 d . . . . .
H31 H 0.155414 0.268601 0.617515 0.026 Uiso 1 1 calc R U . . .
C32 C 0.14730(18) 0.35291(14) 0.60700(16) 0.0171(8) Uani 1 1 d . . . . .
H32 H 0.161309 0.362697 0.643539 0.021 Uiso 1 1 calc R U . . .
C33 C 0.3480(2) 0.35391(14) 0.56564(16) 0.0206(8) Uani 1 1 d . . . . .
H33 H 0.316164 0.345503 0.537729 0.025 Uiso 1 1 calc R U . . .
C34 C 0.4089(2) 0.32817(15) 0.56467(18) 0.0273(10) Uani 1 1 d . . . . .
H34 H 0.418964 0.301595 0.536398 0.033 Uiso 1 1 calc R U . . .
C35 C 0.4553(2) 0.34096(15) 0.60469(19) 0.0290(10) Uani 1 1 d . . . . .
H35 H 0.497300 0.323078 0.604403 0.035 Uiso 1 1 calc R U . . .
C36 C 0.44030(19) 0.38004(15) 0.64528(18) 0.0233(9) Uani 1 1 d . . . . .
H36 H 0.471910 0.389270 0.673111 0.028 Uiso 1 1 calc R U . . .
C37 C 0.37873(19) 0.40569(13) 0.64509(16) 0.0178(8) Uani 1 1 d . . . . .
C38 C 0.35986(18) 0.44673(14) 0.68880(15) 0.0157(8) Uani 1 1 d . . . . .
C39 C 0.3612(2) 0.43375(15) 0.74437(16) 0.0243(9) Uani 1 1 d . . . . .
H39 H 0.371031 0.396566 0.755863 0.029 Uiso 1 1 calc R U . . .
C40 C 0.3483(2) 0.47468(17) 0.78401(17) 0.0297(10) Uani 1 1 d . . . . .
H40 H 0.348694 0.465656 0.822598 0.036 Uiso 1 1 calc R U . . .
C41 C 0.3348(2) 0.52831(16) 0.76683(16) 0.0240(9) Uani 1 1 d . . . . .
H41 H 0.326779 0.556912 0.793543 0.029 Uiso 1 1 calc R U . . .
C42 C 0.33303(18) 0.54054(14) 0.71089(15) 0.0175(8) Uani 1 1 d . . . . .
H42 H 0.322921 0.577488 0.698821 0.021 Uiso 1 1 calc R U . . .
C43 C 0.3773(2) 0.62274(14) 0.56223(16) 0.0224(9) Uani 1 1 d . . . . .
H43 H 0.348119 0.639340 0.588540 0.027 Uiso 1 1 calc R U . . .
C44 C 0.4436(2) 0.63266(16) 0.56538(17) 0.0258(9) Uani 1 1 d . . . . .
H44 H 0.460451 0.656611 0.593637 0.031 Uiso 1 1 calc R U . . .
C45 C 0.4862(2) 0.60808(17) 0.52772(18) 0.0306(10) Uani 1 1 d . . . . .
H45 H 0.532554 0.614189 0.530488 0.037 Uiso 1 1 calc R U . . .
C46 C 0.4608(2) 0.57436(16) 0.48580(17) 0.0245(9) Uani 1 1 d . . . . .
H46 H 0.489388 0.557311 0.459366 0.029 Uiso 1 1 calc R U . . .
C47 C 0.39337(19) 0.56586(14) 0.48291(16) 0.0176(8) Uani 1 1 d . . . . .
C48 C 0.36202(18) 0.53340(14) 0.43763(16) 0.0173(8) Uani 1 1 d . . . . .
C49 C 0.35920(19) 0.55243(15) 0.38327(16) 0.0208(9) Uani 1 1 d . . . . .
H49 H 0.376035 0.588452 0.374126 0.025 Uiso 1 1 calc R U . . .
C50 C 0.3320(2) 0.51916(16) 0.34234(16) 0.0263(9) Uani 1 1 d . . . . .
H50 H 0.329060 0.532355 0.305046 0.032 Uiso 1 1 calc R U . . .
C51 C 0.3089(2) 0.46636(16) 0.35606(16) 0.0242(9) Uani 1 1 d . . . . .
H51 H 0.291960 0.442369 0.327846 0.029 Uiso 1 1 calc R U . . .
C52 C 0.31053(19) 0.44864(15) 0.41068(16) 0.0194(8) Uani 1 1 d . . . . .
H52 H 0.293819 0.412703 0.420321 0.023 Uiso 1 1 calc R U . . .
O9 O 0.49321(16) 0.50920(12) 0.63346(16) 0.0436(8) Uani 1 1 d G . . . .
H9A H 0.456329 0.523885 0.620677 0.065 Uiso 1 1 d G U . . .
H9B H 0.514688 0.537395 0.647900 0.065 Uiso 1 1 d G U . . .
O10 O 0.4771(8) 0.1953(5) 0.5771(6) 0.026(5) Uani 0.199(8) 1 d G . P . .
H10A H 0.476874 0.224550 0.598746 0.039 Uiso 0.199(8) 1 d G U P . .
H10B H 0.468723 0.208282 0.543949 0.039 Uiso 0.199(8) 1 d G U P . .


_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 Au2 3.4159(2) . ?
Au1 C1 2.005(4) . ?
Au1 C2 2.006(4) . ?
Au1 C3 2.004(4) . ?
Au1 C4 2.017(4) . ?
Au2 Au3 3.4653(2) . ?
Au2 C5 2.001(4) . ?
Au2 C6 2.014(4) . ?
Au2 C7 2.009(4) . ?
Au2 C8 2.003(4) . ?
Au3 C9 2.013(4) . ?
Au3 C10 2.000(4) . ?
Au3 C11 2.001(4) . ?
Au3 C12 2.004(4) . ?
N1 C1 1.149(5) . ?
N2 C2 1.139(5) . ?
N3 C3 1.141(5) . ?
N4 C4 1.128(5) . ?
N5 C5 1.138(5) . ?
N6 C6 1.136(5) . ?
N7 C7 1.138(5) . ?
N8 C8 1.141(5) . ?
N9 C9 1.138(5) . ?
N10 C10 1.134(5) . ?
N11 C11 1.138(5) . ?
N12 C12 1.140(5) . ?
Ce1 O1 2.521(2) . ?
Ce1 O2 2.414(2) . ?
Ce1 O3 2.407(2) . ?
Ce1 O4 2.505(2) . ?
Ce1 O5 2.395(2) . ?
Ce1 O6 2.536(2) . ?
Ce1 O7 2.425(2) . ?
Ce1 O8 2.512(3) . ?
O1 N13 1.338(3) . ?
O2 N14 1.330(4) . ?
O3 N15 1.325(4) . ?
O4 N16 1.328(3) . ?
O5 N17 1.327(4) . ?
O6 N18 1.339(4) . ?
O7 N19 1.329(4) . ?
O8 N20 1.329(4) . ?
N13 C13 1.344(4) . ?
N13 C17 1.372(4) . ?
N14 C18 1.363(4) . ?
N14 C22 1.350(4) . ?
N15 C23 1.344(4) . ?
N15 C27 1.357(4) . ?
N16 C28 1.359(4) . ?
N16 C32 1.346(4) . ?
N17 C33 1.349(4) . ?
N17 C37 1.351(5) . ?
N18 C38 1.359(4) . ?
N18 C42 1.347(4) . ?
N19 C43 1.354(5) . ?
N19 C47 1.353(5) . ?
N20 C48 1.365(4) . ?
N20 C52 1.347(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(5) . ?
C17 C18 1.474(5) . ?
C18 C19 1.376(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.384(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(5) . ?
C27 C28 1.484(5) . ?
C28 C29 1.388(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.377(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(5) . ?
C37 C38 1.484(5) . ?
C38 C39 1.368(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.371(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.373(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.363(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(5) . ?
C47 C48 1.477(5) . ?
C48 C49 1.382(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.377(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.377(5) . ?
C52 H52 0.9500 . ?
O9 H9A 0.8790 . ?
O9 H9B 0.8722 . ?
O10 H10A 0.8702 . ?
O10 H10B 0.8696 . ?

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
C1 Au1 Au2 99.14(11) . . ?
C1 Au1 C2 89.79(14) . . ?
C1 Au1 C4 91.04(15) . . ?
C2 Au1 Au2 91.66(11) . . ?
C2 Au1 C4 179.07(16) . . ?
C3 Au1 Au2 80.18(11) . . ?
C3 Au1 C1 179.27(16) . . ?
C3 Au1 C2 89.96(14) . . ?
C3 Au1 C4 89.21(15) . . ?
C4 Au1 Au2 87.80(12) . . ?
Au1 Au2 Au3 172.564(6) . . ?
C5 Au2 Au1 78.19(11) . . ?
C5 Au2 Au3 96.29(11) . . ?
C5 Au2 C6 90.02(14) . . ?
C5 Au2 C7 178.35(16) . . ?
C5 Au2 C8 88.57(14) . . ?
C6 Au2 Au1 93.16(11) . . ?
C6 Au2 Au3 91.81(11) . . ?
C7 Au2 Au1 102.84(11) . . ?
C7 Au2 Au3 82.57(11) . . ?
C7 Au2 C6 91.20(14) . . ?
C8 Au2 Au1 86.44(11) . . ?
C8 Au2 Au3 88.46(11) . . ?
C8 Au2 C6 178.58(14) . . ?
C8 Au2 C7 90.21(15) . . ?
C9 Au3 Au2 80.40(12) . . ?
C10 Au3 Au2 88.36(12) . . ?
C10 Au3 C9 90.62(16) . . ?
C10 Au3 C11 89.67(16) . . ?
C10 Au3 C12 179.36(16) . . ?
C11 Au3 Au2 100.69(11) . . ?
C11 Au3 C9 178.88(17) . . ?
C11 Au3 C12 89.87(15) . . ?
C12 Au3 Au2 92.16(11) . . ?
C12 Au3 C9 89.84(15) . . ?
N1 C1 Au1 178.3(4) . . ?
N2 C2 Au1 179.9(5) . . ?
N3 C3 Au1 177.8(3) . . ?
N4 C4 Au1 177.3(4) . . ?
N5 C5 Au2 177.5(3) . . ?
N6 C6 Au2 179.2(4) . . ?
N7 C7 Au2 178.6(4) . . ?
N8 C8 Au2 178.8(3) . . ?
N9 C9 Au3 176.4(4) . . ?
N10 C10 Au3 179.1(4) . . ?
N11 C11 Au3 179.4(4) . . ?
N12 C12 Au3 176.9(4) . . ?
O1 Ce1 O6 125.87(7) . . ?
O2 Ce1 O1 70.99(8) . . ?
O2 Ce1 O4 76.97(8) . . ?
O2 Ce1 O6 71.92(8) . . ?
O2 Ce1 O7 100.27(8) . . ?
O2 Ce1 O8 144.98(8) . . ?
O3 Ce1 O1 80.93(8) . . ?
O3 Ce1 O2 141.79(8) . . ?
O3 Ce1 O4 70.49(8) . . ?
O3 Ce1 O6 146.07(8) . . ?
O3 Ce1 O7 95.26(8) . . ?
O3 Ce1 O8 73.12(8) . . ?
O4 Ce1 O1 73.69(8) . . ?
O4 Ce1 O6 132.16(8) . . ?
O4 Ce1 O8 128.75(8) . . ?
O5 Ce1 O1 145.07(8) . . ?
O5 Ce1 O2 89.43(8) . . ?
O5 Ce1 O3 99.99(8) . . ?
O5 Ce1 O4 73.85(8) . . ?
O5 Ce1 O6 70.48(8) . . ?
O5 Ce1 O7 141.09(8) . . ?
O5 Ce1 O8 78.37(8) . . ?
O7 Ce1 O1 72.55(8) . . ?
O7 Ce1 O4 145.01(8) . . ?
O7 Ce1 O6 76.92(8) . . ?
O7 Ce1 O8 72.18(8) . . ?
O8 Ce1 O1 133.46(8) . . ?
O8 Ce1 O6 73.07(8) . . ?
N13 O1 Ce1 114.80(19) . . ?
N14 O2 Ce1 124.6(2) . . ?
N15 O3 Ce1 123.57(19) . . ?
N16 O4 Ce1 117.41(19) . . ?
N17 O5 Ce1 123.26(19) . . ?
N18 O6 Ce1 118.06(19) . . ?
N19 O7 Ce1 120.90(19) . . ?
N20 O8 Ce1 117.22(19) . . ?
O1 N13 C13 118.8(3) . . ?
O1 N13 C17 119.4(3) . . ?
C13 N13 C17 121.8(3) . . ?
O2 N14 C18 119.5(3) . . ?
O2 N14 C22 119.6(3) . . ?
C22 N14 C18 120.9(3) . . ?
O3 N15 C23 118.9(3) . . ?
O3 N15 C27 119.7(3) . . ?
C23 N15 C27 121.3(3) . . ?
O4 N16 C28 119.5(3) . . ?
O4 N16 C32 119.3(3) . . ?
C32 N16 C28 121.1(3) . . ?
O5 N17 C33 118.6(3) . . ?
O5 N17 C37 120.0(3) . . ?
C33 N17 C37 121.3(3) . . ?
O6 N18 C38 119.3(3) . . ?
O6 N18 C42 119.0(3) . . ?
C42 N18 C38 121.7(3) . . ?
O7 N19 C43 119.0(3) . . ?
O7 N19 C47 119.7(3) . . ?
C47 N19 C43 121.3(3) . . ?
O8 N20 C48 119.0(3) . . ?
O8 N20 C52 119.6(3) . . ?
C52 N20 C48 121.4(3) . . ?
N13 C13 H13 119.9 . . ?
N13 C13 C14 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.3(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
N13 C17 C16 118.4(3) . . ?
N13 C17 C18 118.1(3) . . ?
C16 C17 C18 123.3(3) . . ?
N14 C18 C17 117.9(3) . . ?
N14 C18 C19 119.6(3) . . ?
C19 C18 C17 122.5(3) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
N14 C22 C21 120.4(3) . . ?
N14 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
N15 C23 H23 120.0 . . ?
N15 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
N15 C27 C26 119.6(3) . . ?
N15 C27 C28 118.3(3) . . ?
C26 C27 C28 122.1(3) . . ?
N16 C28 C27 118.3(3) . . ?
N16 C28 C29 119.9(3) . . ?
C29 C28 C27 121.6(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
N16 C32 C31 120.3(4) . . ?
N16 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
N17 C33 H33 120.0 . . ?
N17 C33 C34 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.5(4) . . ?
C37 C36 H36 120.2 . . ?
N17 C37 C36 119.7(3) . . ?
N17 C37 C38 118.9(3) . . ?
C36 C37 C38 121.3(4) . . ?
N18 C38 C37 118.5(3) . . ?
N18 C38 C39 119.0(3) . . ?
C39 C38 C37 122.2(3) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.3(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.2(4) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
N18 C42 C41 120.0(3) . . ?
N18 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
N19 C43 H43 120.1 . . ?
N19 C43 C44 119.8(4) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(4) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.2(4) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.3(4) . . ?
C47 C46 H46 120.4 . . ?
N19 C47 C46 120.0(3) . . ?
N19 C47 C48 117.4(3) . . ?
C46 C47 C48 122.6(4) . . ?
N20 C48 C47 118.0(3) . . ?
N20 C48 C49 119.3(3) . . ?
C49 C48 C47 122.6(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.4(4) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.9(4) . . ?
C52 C51 H51 120.1 . . ?
N20 C52 C51 120.0(3) . . ?
N20 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
H9A O9 H9B 104.7 . . ?
H10A O10 H10B 105.0 . . ?

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
_geom_hbond_publ_flag
O9 H9A O6 0.88 2.25 3.000(4) 143.6 . yes
O10 H10B N10 0.87 2.14 3.011(14) 175.2 . yes

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
Ce1 O1 N13 C13 93.3(3) . . . . ?
Ce1 O1 N13 C17 -86.4(3) . . . . ?
Ce1 O2 N14 C18 -87.8(3) . . . . ?
Ce1 O2 N14 C22 93.6(3) . . . . ?
Ce1 O3 N15 C23 92.7(3) . . . . ?
Ce1 O3 N15 C27 -89.3(3) . . . . ?
Ce1 O4 N16 C28 -87.2(3) . . . . ?
Ce1 O4 N16 C32 93.9(3) . . . . ?
Ce1 O5 N17 C33 -92.1(3) . . . . ?
Ce1 O5 N17 C37 90.0(3) . . . . ?
Ce1 O6 N18 C38 86.3(3) . . . . ?
Ce1 O6 N18 C42 -95.6(3) . . . . ?
Ce1 O7 N19 C43 -94.6(3) . . . . ?
Ce1 O7 N19 C47 86.0(3) . . . . ?
Ce1 O8 N20 C48 85.0(3) . . . . ?
Ce1 O8 N20 C52 -95.2(3) . . . . ?
O1 N13 C13 C14 -176.3(3) . . . . ?
O1 N13 C17 C16 177.1(3) . . . . ?
O1 N13 C17 C18 -8.1(5) . . . . ?
O2 N14 C18 C17 4.3(5) . . . . ?
O2 N14 C18 C19 -175.2(3) . . . . ?
O2 N14 C22 C21 175.9(3) . . . . ?
O3 N15 C23 C24 176.5(3) . . . . ?
O3 N15 C27 C26 -175.8(3) . . . . ?
O3 N15 C27 C28 3.2(5) . . . . ?
O4 N16 C28 C27 -4.7(5) . . . . ?
O4 N16 C28 C29 179.2(3) . . . . ?
O4 N16 C32 C31 -179.2(3) . . . . ?
O5 N17 C33 C34 -174.9(3) . . . . ?
O5 N17 C37 C36 174.4(3) . . . . ?
O5 N17 C37 C38 -2.1(5) . . . . ?
O6 N18 C38 C37 3.1(5) . . . . ?
O6 N18 C38 C39 178.3(3) . . . . ?
O6 N18 C42 C41 -177.6(3) . . . . ?
O7 N19 C43 C44 179.3(3) . . . . ?
O7 N19 C47 C46 -178.1(3) . . . . ?
O7 N19 C47 C48 3.9(5) . . . . ?
O8 N20 C48 C47 4.4(5) . . . . ?
O8 N20 C48 C49 -176.5(3) . . . . ?
O8 N20 C52 C51 178.2(3) . . . . ?
N13 C13 C14 C15 -0.6(6) . . . . ?
N13 C17 C18 N14 67.8(4) . . . . ?
N13 C17 C18 C19 -112.7(4) . . . . ?
N14 C18 C19 C20 -1.3(5) . . . . ?
N15 C23 C24 C25 0.1(5) . . . . ?
N15 C27 C28 N16 65.5(4) . . . . ?
N15 C27 C28 C29 -118.4(4) . . . . ?
N16 C28 C29 C30 0.4(6) . . . . ?
N17 C33 C34 C35 -0.9(6) . . . . ?
N17 C37 C38 N18 -65.2(4) . . . . ?
N17 C37 C38 C39 119.9(4) . . . . ?
N18 C38 C39 C40 -0.1(6) . . . . ?
N19 C43 C44 C45 -0.8(6) . . . . ?
N19 C47 C48 N20 -72.4(4) . . . . ?
N19 C47 C48 C49 108.5(4) . . . . ?
N20 C48 C49 C50 -2.0(6) . . . . ?
C13 N13 C17 C16 -2.6(5) . . . . ?
C13 N13 C17 C18 172.2(3) . . . . ?
C13 C14 C15 C16 -2.9(6) . . . . ?
C14 C15 C16 C17 3.7(6) . . . . ?
C15 C16 C17 N13 -1.0(6) . . . . ?
C15 C16 C17 C18 -175.5(4) . . . . ?
C16 C17 C18 N14 -117.7(4) . . . . ?
C16 C17 C18 C19 61.8(5) . . . . ?
C17 N13 C13 C14 3.4(5) . . . . ?
C17 C18 C19 C20 179.2(3) . . . . ?
C18 N14 C22 C21 -2.6(5) . . . . ?
C18 C19 C20 C21 -1.4(6) . . . . ?
C19 C20 C21 C22 2.2(6) . . . . ?
C20 C21 C22 N14 -0.2(6) . . . . ?
C22 N14 C18 C17 -177.1(3) . . . . ?
C22 N14 C18 C19 3.4(5) . . . . ?
C23 N15 C27 C26 2.2(5) . . . . ?
C23 N15 C27 C28 -178.8(3) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 N15 -1.6(5) . . . . ?
C25 C26 C27 C28 179.5(3) . . . . ?
C26 C27 C28 N16 -115.5(4) . . . . ?
C26 C27 C28 C29 60.5(5) . . . . ?
C27 N15 C23 C24 -1.5(5) . . . . ?
C27 C28 C29 C30 -175.6(4) . . . . ?
C28 N16 C32 C31 1.9(5) . . . . ?
C28 C29 C30 C31 1.1(6) . . . . ?
C29 C30 C31 C32 -1.1(6) . . . . ?
C30 C31 C32 N16 -0.4(6) . . . . ?
C32 N16 C28 C27 174.1(3) . . . . ?
C32 N16 C28 C29 -2.0(5) . . . . ?
C33 N17 C37 C36 -3.4(5) . . . . ?
C33 N17 C37 C38 -179.9(3) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C35 C36 C37 N17 1.9(5) . . . . ?
C35 C36 C37 C38 178.3(3) . . . . ?
C36 C37 C38 N18 118.4(4) . . . . ?
C36 C37 C38 C39 -56.6(5) . . . . ?
C37 N17 C33 C34 2.9(5) . . . . ?
C37 C38 C39 C40 174.8(4) . . . . ?
C38 N18 C42 C41 0.4(5) . . . . ?
C38 C39 C40 C41 -0.7(6) . . . . ?
C39 C40 C41 C42 1.3(6) . . . . ?
C40 C41 C42 N18 -1.2(6) . . . . ?
C42 N18 C38 C37 -174.9(3) . . . . ?
C42 N18 C38 C39 0.2(5) . . . . ?
C43 N19 C47 C46 2.5(5) . . . . ?
C43 N19 C47 C48 -175.4(3) . . . . ?
C43 C44 C45 C46 1.7(6) . . . . ?
C44 C45 C46 C47 -0.4(6) . . . . ?
C45 C46 C47 N19 -1.6(6) . . . . ?
C45 C46 C47 C48 176.2(3) . . . . ?
C46 C47 C48 N20 109.7(4) . . . . ?
C46 C47 C48 C49 -69.4(5) . . . . ?
C47 N19 C43 C44 -1.3(5) . . . . ?
C47 C48 C49 C50 177.1(4) . . . . ?
C48 N20 C52 C51 -2.0(6) . . . . ?
C48 C49 C50 C51 -1.3(6) . . . . ?
C49 C50 C51 C52 3.0(6) . . . . ?
C50 C51 C52 N20 -1.4(6) . . . . ?
C52 N20 C48 C47 -175.4(3) . . . . ?
C52 N20 C48 C49 3.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#===============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
