# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_NdEW
_database_code_depnum_ccdc_archive 'CCDC 2223503'
loop_
_audit_author_name
_audit_author_address
'Matthew L. Brown'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-11-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
''
dleznoff@sfu.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C52 H40 Au6 N20 Nd2 O12), 2(C2 H6 O)'
_chemical_formula_sum            'C30 H32 Au3 N10 Nd O8'
_chemical_formula_weight         1395.79
_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'
Nd Nd -0.1943 3.0179 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.9554(6)
_cell_length_b                   18.3762(10)
_cell_length_c                   19.9036(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.7180(10)
_cell_angle_gamma                90
_cell_volume                     3937.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4863
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.440
_cell_measurement_theta_min      2.216
_shelx_estimated_absorpt_T_max   0.574
_shelx_estimated_absorpt_T_min   0.225
_exptl_absorpt_coefficient_mu    12.499
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0942 before and 0.0416 after correction. The Ratio of minimum to maximum transmission is 0.6908. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2572
_exptl_crystal_preparation       
'Crystal was broken down to size, mounted directly from mother liqour'
_exptl_crystal_recrystallization_method 
'Slow evaporation from 50:50 ethanol:water'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15256
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.083
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3370
_reflns_number_total             4855
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 & ShelxLE'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4855
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H13 of C13, H11 of C11, H10 of C10, H12 of C12, H16 of
  C16, H18 of C18, H17 of C17, H19 of C19
 At 1.5 times of:
  All C(H,H,H) groups, H2A of C21A, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C14-C15
 1.54 with sigma of 0.02
 H2B-N3
 2.17 with sigma of 0.02
 H2A-N3
 1.95 with sigma of 0.02
 O2A-H2A
 0.87 with sigma of 0.02
 O2B-H2B
 0.84 with sigma of 0.02
 C21A-H2A
 1.72 with sigma of 0.02
 C21B-H2B
 1.92 with sigma of 0.02
3. Others
 Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=
 Sof(O2B)=Sof(H2B)=1-FVAR(1)
 Sof(O2A)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(H2A)=FVAR(1)
4.a Rotating group:
 O1(H1A,H1B)
4.b Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C21B(H21C,H21D)
4.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C17(H17), C16(H16), C12(H12), C11(H11), C13(H13), C10(H10)
4.d Idealised Me refined as rotating group:
 C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.85115(2) 0.66138(2) 0.47131(2) 0.03868(8) Uani 1 1 d . . . . .
O1 O 0.4129(4) 0.6539(2) 0.30505(18) 0.0384(10) Uani 1 1 d . . . . .
H1A H 0.461929 0.665608 0.343441 0.058 Uiso 1 1 d GR . . . .
H1B H 0.344199 0.640797 0.318093 0.058 Uiso 1 1 d GR . . . .
C1 C 0.7449(5) 0.6199(3) 0.3893(3) 0.0394(15) Uani 1 1 d . . . . .
N1 N 0.6781(4) 0.5965(3) 0.3437(2) 0.0437(13) Uani 1 1 d . . . . .
Nd1 Nd 0.500000 0.55153(2) 0.250000 0.02164(10) Uani 1 2 d S T P . .
C3 C 0.0379(7) 0.5019(4) 0.4073(4) 0.067(2) Uani 1 1 d . . . . .
C19 C 0.3407(6) 0.4451(3) 0.0668(3) 0.0442(16) Uani 1 1 d . . . . .
H19 H 0.265629 0.462722 0.078214 0.053 Uiso 1 1 calc R . . . .
C18 C 0.3472(7) 0.4320(4) -0.0005(3) 0.0554(19) Uani 1 1 d . . . . .
H18 H 0.277725 0.441844 -0.035639 0.066 Uiso 1 1 calc R . . . .
C17 C 0.4544(7) 0.4049(4) -0.0164(3) 0.060(2) Uani 1 1 d . . . . .
H17 H 0.459088 0.394370 -0.062603 0.071 Uiso 1 1 calc R . . . .
C16 C 0.5560(6) 0.3927(3) 0.0350(3) 0.0427(16) Uani 1 1 d . . . . .
H16 H 0.630712 0.374052 0.023916 0.051 Uiso 1 1 calc R . . . .
N3 N 0.0608(7) 0.5080(4) 0.3533(4) 0.095(3) Uani 1 1 d D . . . .
Au2 Au 0.000000 0.500000 0.500000 0.05284(12) Uani 1 2 d S T P . .
C2 C 0.9459(6) 0.7095(4) 0.5540(3) 0.0437(16) Uani 1 1 d . . . . .
N2 N 0.9959(6) 0.7385(3) 0.6011(3) 0.0602(17) Uani 1 1 d . . . . .
C14 C 0.6529(5) 0.3897(3) 0.1587(3) 0.0283(13) Uani 1 1 d D . . . .
C15 C 0.5497(5) 0.4077(3) 0.1026(3) 0.0312(13) Uani 1 1 d D . . . .
C12 C 0.8014(7) 0.3076(4) 0.2194(4) 0.058(2) Uani 1 1 d . . . . .
H12 H 0.836973 0.260348 0.225699 0.070 Uiso 1 1 calc R . . . .
C11 C 0.8474(6) 0.3625(4) 0.2621(3) 0.0528(19) Uani 1 1 d . . . . .
H11 H 0.913684 0.353287 0.299240 0.063 Uiso 1 1 calc R . . . .
O11 O 0.4290(3) 0.4442(2) 0.18120(17) 0.0308(9) Uani 1 1 d . . . . .
N11 N 0.4397(4) 0.4330(2) 0.1166(2) 0.0304(11) Uani 1 1 d . . . . .
C13 C 0.7026(6) 0.3206(3) 0.1668(3) 0.0489(17) Uani 1 1 d . . . . .
H13 H 0.669207 0.282500 0.136647 0.059 Uiso 1 1 calc R . . . .
O10 O 0.6592(3) 0.51137(19) 0.19127(18) 0.0311(9) Uani 1 1 d . . . . .
C10 C 0.7991(5) 0.4313(4) 0.2522(3) 0.0419(16) Uani 1 1 d . . . . .
H10 H 0.833382 0.469840 0.281480 0.050 Uiso 1 1 calc R . . . .
N10 N 0.7036(4) 0.4439(3) 0.2012(2) 0.0284(10) Uani 1 1 d . . . . .
O2A O 0.1919(12) 0.6373(7) 0.3396(9) 0.046(5) Uiso 0.36(2) 1 d D . . A 1
C22A C 0.145(3) 0.7182(18) 0.4106(14) 0.089(9) Uiso 0.36(2) 1 d . . . A 1
H22A H 0.150786 0.690286 0.453035 0.134 Uiso 0.36(2) 1 calc GR . . A 1
H22B H 0.088613 0.759610 0.411489 0.134 Uiso 0.36(2) 1 calc GR . . A 1
H22C H 0.227303 0.736144 0.406464 0.134 Uiso 0.36(2) 1 calc GR . . A 1
C21A C 0.104(2) 0.6791(14) 0.3617(13) 0.061(7) Uiso 0.36(2) 1 d D . . A 1
H21A H 0.063408 0.710147 0.323383 0.073 Uiso 0.36(2) 1 calc R . . A 1
H21B H 0.040040 0.646720 0.374417 0.073 Uiso 0.36(2) 1 calc R . . A 1
H2A H 0.151(7) 0.5960(17) 0.337(6) 0.091 Uiso 0.36(2) 1 d DR . . A 1
C21B C 0.0979(18) 0.7089(12) 0.3321(12) 0.133(7) Uiso 0.64(2) 1 d D . . A 2
H21C H 0.065352 0.743028 0.294593 0.160 Uiso 0.64(2) 1 calc R . . A 2
H21D H 0.025244 0.686460 0.347055 0.160 Uiso 0.64(2) 1 calc R . . A 2
C22B C 0.1584(18) 0.7480(11) 0.3842(11) 0.120(7) Uiso 0.64(2) 1 d . . . A 2
H22D H 0.218721 0.779729 0.367987 0.181 Uiso 0.64(2) 1 calc GR . . A 2
H22E H 0.201974 0.715267 0.419572 0.181 Uiso 0.64(2) 1 calc GR . . A 2
H22F H 0.098952 0.777751 0.403328 0.181 Uiso 0.64(2) 1 calc GR . . A 2
O2B O 0.1649(9) 0.6508(5) 0.3034(7) 0.074(4) Uiso 0.64(2) 1 d D . . A 2
H2B H 0.129(8) 0.6094(12) 0.313(5) 0.112 Uiso 0.64(2) 1 d DR . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.973(6) . ?
Au1 Au2 3.3813(3) 1_655 ?
Au1 C2 1.983(6) . ?
O1 H1A 0.8751 . ?
O1 H1B 0.8747 . ?
O1 Nd1 2.457(4) . ?
C1 N1 1.139(6) . ?
N1 Nd1 2.572(5) . ?
Nd1 O11 2.445(3) . ?
Nd1 O11 2.445(3) 2_655 ?
Nd1 O10 2.390(4) . ?
Nd1 O10 2.390(4) 2_655 ?
C3 N3 1.154(9) . ?
C3 Au2 1.965(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.376(8) . ?
C19 N11 1.345(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.366(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(7) . ?
C2 N2 1.127(7) . ?
C14 C15 1.471(7) . ?
C14 C13 1.378(8) . ?
C14 N10 1.357(7) . ?
C15 N11 1.367(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.355(9) . ?
C12 C13 1.380(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.370(8) . ?
O11 N11 1.329(5) . ?
C13 H13 0.9500 . ?
O10 N10 1.333(5) . ?
C10 H10 0.9500 . ?
C10 N10 1.336(6) . ?
O2A C21A 1.37(2) . ?
O2A H2A 0.877(19) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22A C21A 1.22(3) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.33(2) . ?
C21B O2B 1.47(2) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
O2B H2B 0.890(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Au2 89.58(18) . 1_655 ?
C1 Au1 C2 174.9(3) . . ?
C2 Au1 Au2 95.10(19) . 1_655 ?
H1A O1 H1B 103.3 . . ?
Nd1 O1 H1A 110.6 . . ?
Nd1 O1 H1B 110.4 . . ?
N1 C1 Au1 176.2(6) . . ?
C1 N1 Nd1 171.0(5) . . ?
O1 Nd1 O1 80.10(18) . 2_655 ?
O1 Nd1 N1 74.65(14) 2_655 2_655 ?
O1 Nd1 N1 74.65(14) . . ?
O1 Nd1 N1 76.84(14) 2_655 . ?
O1 Nd1 N1 76.84(14) . 2_655 ?
N1 Nd1 N1 142.5(2) . 2_655 ?
O11 Nd1 O1 118.52(12) 2_655 . ?
O11 Nd1 O1 139.31(12) 2_655 2_655 ?
O11 Nd1 O1 139.31(12) . . ?
O11 Nd1 O1 118.51(12) . 2_655 ?
O11 Nd1 N1 141.72(14) . . ?
O11 Nd1 N1 141.73(14) 2_655 2_655 ?
O11 Nd1 N1 74.58(14) . 2_655 ?
O11 Nd1 N1 74.58(14) 2_655 . ?
O11 Nd1 O11 72.38(16) . 2_655 ?
O10 Nd1 O1 68.85(12) 2_655 . ?
O10 Nd1 O1 68.84(12) . 2_655 ?
O10 Nd1 O1 146.48(12) 2_655 2_655 ?
O10 Nd1 O1 146.48(12) . . ?
O10 Nd1 N1 85.98(14) 2_655 2_655 ?
O10 Nd1 N1 85.98(14) . . ?
O10 Nd1 N1 105.59(14) 2_655 . ?
O10 Nd1 N1 105.59(14) . 2_655 ?
O10 Nd1 O11 80.78(12) . 2_655 ?
O10 Nd1 O11 80.78(12) 2_655 . ?
O10 Nd1 O11 70.24(11) . . ?
O10 Nd1 O11 70.24(11) 2_655 2_655 ?
O10 Nd1 O10 144.03(17) . 2_655 ?
N3 C3 Au2 175.4(8) . . ?
C18 C19 H19 119.7 . . ?
N11 C19 H19 119.7 . . ?
N11 C19 C18 120.5(6) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.4(6) . . ?
C17 C18 H18 120.3 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.7(6) . . ?
C16 C17 H17 120.1 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
C3 Au2 C3 180.0 5_566 . ?
N2 C2 Au1 177.3(6) . . ?
C13 C14 C15 121.8(5) . . ?
N10 C14 C15 118.3(5) . . ?
N10 C14 C13 119.8(5) . . ?
C16 C15 C14 121.4(5) . . ?
N11 C15 C16 118.0(5) . . ?
N11 C15 C14 120.3(4) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.5(6) . . ?
C10 C11 H11 119.7 . . ?
N11 O11 Nd1 126.2(3) . . ?
C19 N11 C15 121.8(5) . . ?
O11 N11 C19 118.9(5) . . ?
O11 N11 C15 119.3(4) . . ?
C14 C13 C12 119.0(6) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
N10 O10 Nd1 119.6(3) . . ?
C11 C10 H10 120.1 . . ?
N10 C10 C11 119.8(6) . . ?
N10 C10 H10 120.1 . . ?
O10 N10 C14 119.7(4) . . ?
O10 N10 C10 119.1(5) . . ?
C10 N10 C14 121.2(5) . . ?
C21A O2A H2A 97(3) . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
O2A C21A H21A 108.6 . . ?
O2A C21A H21B 108.6 . . ?
C22A C21A O2A 114(2) . . ?
C22A C21A H21A 108.6 . . ?
C22A C21A H21B 108.6 . . ?
H21A C21A H21B 107.6 . . ?
H21C C21B H21D 107.0 . . ?
C22B C21B H21C 107.6 . . ?
C22B C21B H21D 107.6 . . ?
C22B C21B O2B 118.9(18) . . ?
O2B C21B H21C 107.6 . . ?
O2B C21B H21D 107.6 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B O2B H2B 106(3) . . ?

_olex2_date_sample_completion    2019-05-22
_olex2_date_sample_data_collection 2019-05-22
_olex2_date_sample_submission    2019-05-22
_olex2_exptl_crystal_mounting_method 
'Duel-thickness MiTiGen Micrmount with parabar oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5050SmTb6H2O
_database_code_depnum_ccdc_archive 'CCDC 2223507'
loop_
_audit_author_name
_audit_author_address
'Matthew L. Brown'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_5050SmTb6H2O        
;
PROBLEM:D-H Bond Without Acceptor  O3       --H3A      .     Please Check 
RESPONSE: This is correct, this explains why this water leaves before 30C 
(by TGA): it is barely bound to the rest of the structure. 
There is also no evidence of an atom being present for it to bond to.
;
_vrf_PLAT971_5050SmTb6H2O        
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From Au1             2.55 eA-3 
RESPONSE: Two density peaks on the opposite sides of Au, 
perpendicular to the bond are commonly seen.
They do not appear to harm the structure.
;
# end Validation Reply Form
_audit_creation_date             2022-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
''
dleznoff@sfu.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H40 Au6 N20 O12 Sm Tb, 8(H2 O)'
_chemical_formula_sum            'C52 H56 Au6 N20 O20 Sm Tb'
_chemical_formula_weight         2772.23
_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'
Sm Sm -0.1638 3.4418 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   7.8419(6)
_cell_length_b                   19.2528(15)
_cell_length_c                   23.7526(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.5120(10)
_cell_angle_gamma                90
_cell_volume                     3584.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.964
_cell_measurement_theta_min      2.283
_shelx_estimated_absorpt_T_max   0.457
_shelx_estimated_absorpt_T_min   0.119
_exptl_absorpt_coefficient_mu    14.086
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1050 before and 0.0397 after correction. 
The Ratio of minimum to maximum transmission is 0.6297. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2538
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Slow evaporation from water'
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            23074
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.213
_diffrn_reflns_theta_min         1.715
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4576
_reflns_number_total             5397
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009) 
 and ShelxLE (Hübschle et al., 2011)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.570
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5397
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.096
_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)+(0.0235P)²+36.8042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0682
_refine_special_details          ?
_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
 O1-H1A = O1-H1B = O2_$1-H2A_$1 = O2_$1-H2B_$1 = O3_$1-H3A_$1 = O3_$1-H3B_$1
 0.9 with sigma of 0.02
 H2A-H3B
 2.2 with sigma of 0.02
 O2-H1A
 1.82 with sigma of 0.02
 H1A-H1B
 1.424 with sigma of 0.04
 H2A-H2B
 1.409 with sigma of 0.04
 H3A-H3B
 1.423 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Au2A \\sim Au2B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(Tb1) = Uanis(Sm1)
4. Rigid body (RIGU) restrains
 Au2A, Au2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Au2B)=0.5*(1-FVAR(2))
 Sof(Au2A)=0.5*FVAR(2)
 Fixed Sof: Sm1(0.25) Tb1(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.500000 0.2147(6) 0.750000 0.0113(6) Uani 0.5 2 d S T P A 1
Tb1 Tb 0.500000 0.2065(5) 0.750000 0.0113(6) Uani 0.5 2 d S T P A 2
Au1 Au 0.46480(3) -0.03137(2) 0.87056(2) 0.02059(6) Uani 1 1 d . . . . .
Au2A Au 0.500000 0.000000 1.000000 0.0251(8) Uani 0.877(13) 2 d S TU P B 1
Au2B Au 0.578(3) 0.0157(6) 0.9881(5) 0.023(2) Uani 0.061(6) 1 d . U . B 2
O1 O 0.7768(5) 0.1540(2) 0.75589(15) 0.0208(7) Uani 1 1 d D . . . .
H1A H 0.847(6) 0.158(3) 0.7256(14) 0.031 Uiso 1 1 d DR . . . .
H1B H 0.847(6) 0.167(3) 0.7841(15) 0.031 Uiso 1 1 d DR . . . .
O2 O 0.9720(5) 0.1750(2) 0.66247(15) 0.0242(8) Uani 1 1 d D . . . .
H2A H 0.928(8) 0.148(2) 0.6352(19) 0.036 Uiso 1 1 d DR . . . .
H2B H 0.956(9) 0.2183(13) 0.651(2) 0.036 Uiso 1 1 d DR . . . .
O3 O 0.8458(8) 0.1037(3) 0.5729(2) 0.0565(15) Uani 1 1 d D . . . .
H3A H 0.753(6) 0.078(4) 0.567(4) 0.085 Uiso 1 1 d DR . . . .
H3B H 0.939(4) 0.087(4) 0.557(3) 0.085 Uiso 1 1 d DR . . . .
O10 O 0.3600(5) 0.26936(19) 0.67503(13) 0.0191(7) Uani 1 1 d . . . . .
O11 O 0.6971(5) 0.28490(18) 0.70656(14) 0.0188(7) Uani 1 1 d . . . . .
N1 N 0.4744(6) 0.1217(2) 0.82723(18) 0.0247(10) Uani 1 1 d . . . . .
C1 C 0.4653(7) 0.0670(3) 0.8456(2) 0.0217(10) Uani 1 1 d . . . . .
C2 C 0.4776(7) -0.1325(3) 0.8856(2) 0.0234(11) Uani 1 1 d . . . . .
C3 C 0.2721(10) -0.0372(4) 1.0150(3) 0.0422(16) Uani 1 1 d . . . . .
C10 C 0.3638(7) 0.2201(3) 0.5864(2) 0.0226(11) Uani 1 1 d . . . . .
H10 H 0.283186 0.186486 0.597870 0.027 Uiso 1 1 calc R . . . .
C11 C 0.4229(8) 0.2189(3) 0.5317(2) 0.0264(12) Uani 1 1 d . . . . .
H11 H 0.384918 0.183910 0.506187 0.032 Uiso 1 1 calc R . . . .
C12 C 0.5351(7) 0.2681(3) 0.5150(2) 0.0264(12) Uani 1 1 d . . . . .
H12 H 0.575528 0.267782 0.477642 0.032 Uiso 1 1 calc R . . . .
C13 C 0.5902(7) 0.3188(3) 0.5528(2) 0.0239(11) Uani 1 1 d . . . . .
H13 H 0.667173 0.353775 0.541231 0.029 Uiso 1 1 calc R . . . .
C14 C 0.5328(7) 0.3183(3) 0.6077(2) 0.0185(10) Uani 1 1 d . . . . .
C15 C 0.5846(7) 0.3720(2) 0.6488(2) 0.0182(10) Uani 1 1 d . . . . .
C16 C 0.5632(7) 0.4419(3) 0.6378(2) 0.0239(11) Uani 1 1 d . . . . .
H16 H 0.507662 0.456448 0.603826 0.029 Uiso 1 1 calc R . . . .
C17 C 0.6224(8) 0.4909(3) 0.6762(3) 0.0292(12) Uani 1 1 d . . . . .
H17 H 0.607491 0.539030 0.668689 0.035 Uiso 1 1 calc R . . . .
C18 C 0.7035(7) 0.4693(3) 0.7256(2) 0.0280(12) Uani 1 1 d . . . . .
H18 H 0.744222 0.502279 0.752455 0.034 Uiso 1 1 calc R . . . .
C19 C 0.7245(7) 0.3987(3) 0.7354(2) 0.0231(11) Uani 1 1 d . . . . .
H19 H 0.779949 0.383246 0.769162 0.028 Uiso 1 1 calc R . . . .
N2 N 0.4928(7) -0.1912(3) 0.8919(2) 0.0295(11) Uani 1 1 d . . . . .
N3 N 0.1415(10) -0.0598(4) 1.0241(3) 0.064(2) Uani 1 1 d . . . . .
N10 N 0.4201(6) 0.2687(2) 0.62325(16) 0.0177(8) Uani 1 1 d . . . . .
N11 N 0.6667(5) 0.3517(2) 0.69715(17) 0.0173(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.466(7) . ?
Sm1 O1 2.466(7) 2_656 ?
Sm1 O10 2.319(6) 2_656 ?
Sm1 O10 2.319(6) . ?
Sm1 O11 2.316(7) 2_656 ?
Sm1 O11 2.316(8) . ?
Sm1 N1 2.576(9) 2_656 ?
Sm1 N1 2.575(9) . ?
Tb1 O1 2.395(6) 2_656 ?
Tb1 O1 2.395(6) . ?
Tb1 O10 2.396(6) . ?
Tb1 O10 2.396(6) 2_656 ?
Tb1 O11 2.412(7) . ?
Tb1 O11 2.412(7) 2_656 ?
Tb1 N1 2.467(8) . ?
Tb1 N1 2.467(8) 2_656 ?
Au1 Au2A 3.1384(3) . ?
Au1 Au2B 3.044(4) . ?
Au1 C1 1.986(5) . ?
Au1 C2 1.982(5) . ?
Au2A C3 1.967(9) . ?
Au2A C3 1.967(9) 5_657 ?
Au2B Au2B 1.49(6) 5_657 ?
Au2B C3 2.70(3) . ?
Au2B C3 1.25(3) 5_657 ?
Au2B N3 2.38(3) 5_657 ?
O1 H1A 0.920(15) . ?
O1 H1B 0.889(19) . ?
O2 H2A 0.887(19) . ?
O2 H2B 0.887(19) . ?
O3 H3A 0.89(2) . ?
O3 H3B 0.891(19) . ?
O10 N10 1.329(5) . ?
O11 N11 1.326(5) . ?
N1 C1 1.142(7) . ?
C2 N2 1.145(7) . ?
C3 N3 1.139(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(7) . ?
C10 N10 1.347(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.359(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(7) . ?
C14 C15 1.473(7) . ?
C14 N10 1.358(6) . ?
C15 C16 1.380(7) . ?
C15 N11 1.359(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(8) . ?
C19 H19 0.9500 . ?
C19 N11 1.351(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O1 123.4(5) 2_656 . ?
O1 Sm1 N1 68.0(2) . 2_656 ?
O1 Sm1 N1 68.0(2) 2_656 . ?
O1 Sm1 N1 73.4(3) . . ?
O1 Sm1 N1 73.4(3) 2_656 2_656 ?
O10 Sm1 O1 76.90(12) . 2_656 ?
O10 Sm1 O1 131.04(12) 2_656 2_656 ?
O10 Sm1 O1 131.04(12) . . ?
O10 Sm1 O1 76.90(12) 2_656 . ?
O10 Sm1 O10 126.1(5) 2_656 . ?
O10 Sm1 N1 79.20(15) . 2_656 ?
O10 Sm1 N1 79.20(15) 2_656 . ?
O10 Sm1 N1 144.9(3) 2_656 2_656 ?
O10 Sm1 N1 144.9(3) . . ?
O11 Sm1 O1 72.85(12) . . ?
O11 Sm1 O1 72.85(12) 2_656 2_656 ?
O11 Sm1 O1 148.01(16) 2_656 . ?
O11 Sm1 O1 148.01(16) . 2_656 ?
O11 Sm1 O10 76.7(3) 2_656 . ?
O11 Sm1 O10 72.6(2) 2_656 2_656 ?
O11 Sm1 O10 72.6(2) . . ?
O11 Sm1 O10 76.7(3) . 2_656 ?
O11 Sm1 O11 108.6(5) . 2_656 ?
O11 Sm1 N1 91.31(15) 2_656 . ?
O11 Sm1 N1 91.31(15) . 2_656 ?
O11 Sm1 N1 142.05(17) 2_656 2_656 ?
O11 Sm1 N1 142.04(17) . . ?
N1 Sm1 N1 91.9(4) . 2_656 ?
O1 Tb1 O1 130.1(5) 2_656 . ?
O1 Tb1 O10 130.80(13) . . ?
O1 Tb1 O10 76.87(12) 2_656 . ?
O1 Tb1 O10 130.81(13) 2_656 2_656 ?
O1 Tb1 O10 76.88(12) . 2_656 ?
O1 Tb1 O11 146.0(2) 2_656 . ?
O1 Tb1 O11 146.0(2) . 2_656 ?
O1 Tb1 O11 72.48(13) . . ?
O1 Tb1 O11 72.48(13) 2_656 2_656 ?
O1 Tb1 N1 70.9(2) . 2_656 ?
O1 Tb1 N1 76.6(3) . . ?
O1 Tb1 N1 76.6(3) 2_656 2_656 ?
O1 Tb1 N1 70.9(2) 2_656 . ?
O10 Tb1 O10 119.3(5) 2_656 . ?
O10 Tb1 O11 73.5(2) 2_656 . ?
O10 Tb1 O11 69.6(2) . . ?
O10 Tb1 O11 73.5(2) . 2_656 ?
O10 Tb1 O11 69.6(2) 2_656 2_656 ?
O10 Tb1 N1 80.00(14) 2_656 . ?
O10 Tb1 N1 80.00(14) . 2_656 ?
O10 Tb1 N1 147.38(19) 2_656 2_656 ?
O10 Tb1 N1 147.4(2) . . ?
O11 Tb1 O11 102.5(4) . 2_656 ?
O11 Tb1 N1 142.91(14) . . ?
O11 Tb1 N1 142.91(14) 2_656 2_656 ?
O11 Tb1 N1 91.74(14) 2_656 . ?
O11 Tb1 N1 91.74(14) . 2_656 ?
N1 Tb1 N1 97.2(4) . 2_656 ?
C1 Au1 Au2A 96.22(14) . . ?
C1 Au1 Au2B 89.3(3) . . ?
C2 Au1 Au2A 90.53(15) . . ?
C2 Au1 Au2B 96.6(3) . . ?
C2 Au1 C1 172.3(2) . . ?
Au1 Au2A Au1 180.0 . 5_657 ?
C3 Au2A Au1 87.1(2) 5_657 . ?
C3 Au2A Au1 92.9(2) 5_657 5_657 ?
C3 Au2A Au1 92.9(2) . . ?
C3 Au2A Au1 87.1(2) . 5_657 ?
C3 Au2A C3 180.0 5_657 . ?
Au2B Au2B Au1 90.4(6) 5_657 . ?
Au2B Au2B C3 9.2(3) 5_657 . ?
Au2B Au2B N3 163.8(5) 5_657 5_657 ?
C3 Au2B Au1 107.2(10) 5_657 . ?
C3 Au2B Au1 82.3(5) . . ?
C3 Au2B Au2B 159.9(7) 5_657 5_657 ?
C3 Au2B C3 169.1(6) 5_657 . ?
C3 Au2B N3 3.9(5) 5_657 5_657 ?
N3 Au2B Au1 104.0(7) 5_657 . ?
N3 Au2B C3 173.0(4) 5_657 . ?
Sm1 O1 H1A 117(4) . . ?
Sm1 O1 H1B 116(4) . . ?
Tb1 O1 H1A 119(4) . . ?
Tb1 O1 H1B 118(4) . . ?
H1A O1 H1B 101(4) . . ?
H2A O2 H2B 105(4) . . ?
H3A O3 H3B 115(5) . . ?
N10 O10 Sm1 122.3(3) . . ?
N10 O10 Tb1 121.1(3) . . ?
N11 O11 Sm1 121.4(4) . . ?
N11 O11 Tb1 124.4(3) . . ?
C1 N1 Sm1 156.8(5) . . ?
C1 N1 Tb1 154.2(5) . . ?
N1 C1 Au1 173.8(5) . . ?
N2 C2 Au1 175.7(5) . . ?
Au2B C3 Au2B 10.9(6) 5_657 . ?
N3 C3 Au2A 178.8(8) . . ?
N3 C3 Au2B 171.7(10) . 5_657 ?
N3 C3 Au2B 177.1(7) . . ?
C11 C10 H10 119.8 . . ?
N10 C10 H10 119.8 . . ?
N10 C10 C11 120.4(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 121.7(5) . . ?
N10 C14 C13 119.3(5) . . ?
N10 C14 C15 118.9(4) . . ?
C16 C15 C14 122.0(5) . . ?
N11 C15 C14 118.3(4) . . ?
N11 C15 C16 119.5(5) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(5) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(5) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.1(5) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 119.8 . . ?
N11 C19 C18 120.4(5) . . ?
N11 C19 H19 119.8 . . ?
C3 N3 Au2B 4.3(5) . 5_657 ?
O10 N10 C10 119.3(4) . . ?
O10 N10 C14 119.6(4) . . ?
C10 N10 C14 121.0(4) . . ?
O11 N11 C15 120.1(4) . . ?
O11 N11 C19 118.7(4) . . ?
C19 N11 C15 121.2(4) . . ?

_olex2_date_sample_completion    2018-08-17
_olex2_date_sample_data_collection 2018-08-17
_olex2_date_sample_submission    2018-08-17
_olex2_exptl_crystal_mounting_method 
'Parabar oil on a MiTiGen Duel-Thickness micromount'
####################################################################### 
# 
# 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_Tb5water
_database_code_depnum_ccdc_archive 'CCDC 2223508'
loop_
_audit_author_name
_audit_author_address
'Matthew L. Brown'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_Tb5water            
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3A      .     Please Check 
RESPONSE: This is expected: There is no space for anything to bond to,
	there is nothing to bond to, and the TGA indicates this water leaves 
	at very low temperature, which would support the lack of a bond.
;
# end Validation Reply Form
_audit_creation_date             2022-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
''
dleznoff@sfu.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C20 H16 Tb1 N4 O4), 3(C2 Au1 N2), 6(H2 O)'
_chemical_formula_sum            'C26 H28 Au3 N10 O10 Tb'
_chemical_formula_weight         1390.40
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   7.8552(15)
_cell_length_b                   19.264(3)
_cell_length_c                   23.773(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.419(7)
_cell_angle_gamma                90
_cell_volume                     3596.3(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8885
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.881
_cell_measurement_theta_min      2.281
_shelx_estimated_absorpt_T_max   0.436
_shelx_estimated_absorpt_T_min   0.109
_exptl_absorpt_coefficient_mu    14.208
_exptl_absorpt_correction_T_max  0.5504
_exptl_absorpt_correction_T_min  0.2791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
	SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
	wR2(int) was 0.1575 before and 0.0927 after correction. 
	The Ratio of minimum to maximum transmission is 0.5071.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2544
_exptl_crystal_preparation       'Drawn directly from mother liquor,Luminescent'
_exptl_crystal_recrystallization_method 'Slow evaporation from water'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            34597
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.654
_diffrn_reflns_theta_min         1.714
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS PHOTON II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4531
_reflns_number_total             6021
_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 V8.40A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009) and 
ShelxLE (Hübschle et al., 2011)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.969
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         6021
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.034
_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)+(0.0336P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0947
_refine_special_details          ?
_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
 O1-H1A = O1-H1B = O2-H2A = O2-H2B = O3-H3A = O3-H3B
 0.9 with sigma of 0.02
 H1A-H1B
 1.424 with sigma of 0.04
 H2A-H2B
 1.409 with sigma of 0.04
 H3A-H3B
 1.423 with sigma of 0.04
3. Rigid bond restraints
 Au2A, Au2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Au2A \\sim Au2B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
5. Rigid body (RIGU) restrains
 Au2A, Au2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Au2B)=0.5*(1-FVAR(2))
 Sof(Au2A)=0.5*FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.03555(3) 0.46879(2) 0.62982(2) 0.02872(7) Uani 1 1 d . . . . .
Au2A Au 1.000000 0.500000 0.500000 0.0333(8) Uani 0.83(2) 2 d S TU P A 1
Au2B Au 0.934(5) 0.5152(9) 0.5110(7) 0.041(4) Uani 0.085(11) 1 d . U . A 2
Tb1 Tb 1.000000 0.70996(2) 0.750000 0.01935(8) Uani 1 2 d S T P . .
O1 O 0.7244(5) 0.6544(2) 0.74404(16) 0.0279(8) Uani 1 1 d D . . . .
H1A H 0.663(7) 0.659(4) 0.7753(15) 0.042 Uiso 1 1 d DR . . . .
H1B H 0.654(6) 0.666(3) 0.7158(16) 0.042 Uiso 1 1 d DR . . . .
O2 O 0.4726(5) 0.6757(2) 0.66272(16) 0.0315(9) Uani 1 1 d D . . . .
H2A H 0.438(9) 0.648(2) 0.6345(19) 0.047 Uiso 1 1 d DR . . . .
H2B H 0.465(9) 0.7182(14) 0.648(2) 0.047 Uiso 1 1 d DR . . . .
O3 O 0.3475(8) 0.6032(4) 0.5731(2) 0.0694(17) Uani 1 1 d D . . . .
H3A H 0.250(6) 0.583(5) 0.561(4) 0.104 Uiso 1 1 d DR . . . .
H3B H 0.433(7) 0.579(4) 0.558(4) 0.104 Uiso 1 1 d DR . . . .
O10 O 1.1395(5) 0.7680(2) 0.82466(14) 0.0251(8) Uani 1 1 d . . . . .
O11 O 0.8048(5) 0.78393(19) 0.79310(15) 0.0257(8) Uani 1 1 d . . . . .
N1 N 1.0266(6) 0.6217(3) 0.67426(19) 0.0315(11) Uani 1 1 d . . . . .
C1 C 1.0344(7) 0.5663(3) 0.6555(2) 0.0269(11) Uani 1 1 d . . . . .
C2 C 1.0232(8) 0.3680(3) 0.6140(2) 0.0308(12) Uani 1 1 d . . . . .
C3 C 0.7697(12) 0.5382(4) 0.5156(3) 0.055(2) Uani 1 1 d . . . . .
C10 C 1.1357(8) 0.7194(3) 0.9134(2) 0.0294(12) Uani 1 1 d . . . . .
H10 H 1.215820 0.685522 0.902051 0.035 Uiso 1 1 calc R . . . .
C11 C 1.0774(8) 0.7189(3) 0.9672(2) 0.0341(13) Uani 1 1 d . . . . .
H11 H 1.115142 0.683848 0.992619 0.041 Uiso 1 1 calc R . . . .
C12 C 0.9667(8) 0.7679(3) 0.9846(2) 0.0364(14) Uani 1 1 d . . . . .
H12 H 0.927564 0.767621 1.022064 0.044 Uiso 1 1 calc R . . . .
C13 C 0.9112(8) 0.8186(3) 0.9466(2) 0.0321(12) Uani 1 1 d . . . . .
H13 H 0.835267 0.853938 0.958204 0.038 Uiso 1 1 calc R . . . .
C14 C 0.9677(7) 0.8172(3) 0.8917(2) 0.0255(11) Uani 1 1 d . . . . .
C15 C 0.9176(7) 0.8713(3) 0.8507(2) 0.0252(11) Uani 1 1 d . . . . .
C16 C 0.9367(8) 0.9401(3) 0.8613(2) 0.0319(13) Uani 1 1 d . . . . .
H16 H 0.992071 0.954349 0.895393 0.038 Uiso 1 1 calc R . . . .
C17 C 0.8775(9) 0.9902(3) 0.8238(3) 0.0395(15) Uani 1 1 d . . . . .
H17 H 0.892179 1.038203 0.831569 0.047 Uiso 1 1 calc R . . . .
C18 C 0.7949(8) 0.9677(3) 0.7739(3) 0.0373(14) Uani 1 1 d . . . . .
H18 H 0.754141 1.000484 0.746937 0.045 Uiso 1 1 calc R . . . .
C19 C 0.7738(7) 0.8977(3) 0.7645(2) 0.0305(12) Uani 1 1 d . . . . .
H19 H 0.716967 0.882130 0.731107 0.037 Uiso 1 1 calc R . . . .
N2 N 1.0063(8) 0.3096(3) 0.6082(2) 0.0423(13) Uani 1 1 d . . . . .
N3 N 0.6422(11) 0.5607(4) 0.5247(4) 0.079(2) Uani 1 1 d . . . . .
N10 N 1.0794(6) 0.7678(2) 0.87653(18) 0.0240(9) Uani 1 1 d . . . . .
N11 N 0.8335(6) 0.8509(2) 0.80257(18) 0.0252(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2A 3.1498(6) . ?
Au1 Au2B 3.376(18) 5_766 ?
Au1 Au2B 3.050(6) . ?
Au1 C1 1.976(6) . ?
Au1 C2 1.979(6) . ?
Au2A C3 1.996(10) . ?
Au2A C3 1.996(10) 5_766 ?
Au2B Au2B 1.31(9) 5_766 ?
Au2B C3 1.37(4) . ?
Au2B C3 2.64(4) 5_766 ?
Au2B N3 2.48(4) . ?
Tb1 O1 2.416(4) 2_756 ?
Tb1 O1 2.416(4) . ?
Tb1 O10 2.346(4) . ?
Tb1 O10 2.346(4) 2_756 ?
Tb1 O11 2.347(4) 2_756 ?
Tb1 O11 2.347(4) . ?
Tb1 N1 2.489(5) . ?
Tb1 N1 2.489(5) 2_756 ?
O1 H1A 0.899(19) . ?
O1 H1B 0.888(19) . ?
O2 H2A 0.899(19) . ?
O2 H2B 0.887(19) . ?
O3 H3A 0.90(2) . ?
O3 H3B 0.90(2) . ?
O10 N10 1.331(5) . ?
O11 N11 1.329(6) . ?
N1 C1 1.158(7) . ?
C2 N2 1.141(8) . ?
C3 N3 1.117(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(8) . ?
C10 N10 1.347(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.354(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(7) . ?
C14 C15 1.474(7) . ?
C14 N10 1.349(7) . ?
C15 C16 1.357(8) . ?
C15 N11 1.365(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.406(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(8) . ?
C19 H19 0.9500 . ?
C19 N11 1.352(7) . ?

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
Au2A Au1 Au2B 10.8(7) . 5_766 ?
C1 Au1 Au2A 96.93(15) . . ?
C1 Au1 Au2B 102.8(3) . 5_766 ?
C1 Au1 Au2B 90.3(4) . . ?
C1 Au1 C2 172.3(2) . . ?
C2 Au1 Au2A 89.88(16) . . ?
C2 Au1 Au2B 95.8(4) . . ?
C2 Au1 Au2B 84.6(3) . 5_766 ?
Au1 Au2A Au1 180.0 . 5_766 ?
C3 Au2A Au1 87.0(2) . . ?
C3 Au2A Au1 87.0(2) 5_766 5_766 ?
C3 Au2A Au1 93.0(2) 5_766 . ?
C3 Au2A Au1 93.0(2) . 5_766 ?
C3 Au2A C3 180.0 . 5_766 ?
Au1 Au2B Au1 157.2(15) . 5_766 ?
Au2B Au2B Au1 92.7(11) 5_766 . ?
Au2B Au2B C3 158.6(9) 5_766 . ?
Au2B Au2B C3 10.9(6) 5_766 5_766 ?
Au2B Au2B N3 162.1(7) 5_766 . ?
C3 Au2B Au1 104.3(13) . . ?
C3 Au2B Au1 98.0(5) . 5_766 ?
C3 Au2B Au1 73.3(8) 5_766 5_766 ?
C3 Au2B Au1 84.0(7) 5_766 . ?
C3 Au2B C3 169.6(7) . 5_766 ?
C3 Au2B N3 3.5(5) . . ?
N3 Au2B Au1 101.7(10) . . ?
N3 Au2B Au1 100.7(5) . 5_766 ?
N3 Au2B C3 173.1(5) . 5_766 ?
O1 Tb1 O1 127.4(2) 2_756 . ?
O1 Tb1 N1 75.29(15) . . ?
O1 Tb1 N1 69.41(15) . 2_756 ?
O1 Tb1 N1 75.29(15) 2_756 2_756 ?
O1 Tb1 N1 69.41(14) 2_756 . ?
O10 Tb1 O1 76.47(13) . 2_756 ?
O10 Tb1 O1 131.03(12) . . ?
O10 Tb1 O1 131.03(12) 2_756 2_756 ?
O10 Tb1 O1 76.47(13) 2_756 . ?
O10 Tb1 O10 123.06(19) . 2_756 ?
O10 Tb1 O11 71.23(13) 2_756 2_756 ?
O10 Tb1 O11 75.11(13) 2_756 . ?
O10 Tb1 O11 75.11(13) . 2_756 ?
O10 Tb1 O11 71.23(13) . . ?
O10 Tb1 N1 79.88(14) 2_756 . ?
O10 Tb1 N1 145.77(15) 2_756 2_756 ?
O10 Tb1 N1 79.88(14) . 2_756 ?
O10 Tb1 N1 145.77(15) . . ?
O11 Tb1 O1 146.88(13) 2_756 . ?
O11 Tb1 O1 146.88(13) . 2_756 ?
O11 Tb1 O1 72.58(13) 2_756 2_756 ?
O11 Tb1 O1 72.58(13) . . ?
O11 Tb1 O11 105.24(19) 2_756 . ?
O11 Tb1 N1 91.79(15) 2_756 . ?
O11 Tb1 N1 142.94(15) 2_756 2_756 ?
O11 Tb1 N1 142.94(15) . . ?
O11 Tb1 N1 91.79(15) . 2_756 ?
N1 Tb1 N1 93.8(2) 2_756 . ?
Tb1 O1 H1A 114(4) . . ?
Tb1 O1 H1B 118(4) . . ?
H1A O1 H1B 105(4) . . ?
H2A O2 H2B 105(4) . . ?
H3A O3 H3B 106(4) . . ?
N10 O10 Tb1 122.0(3) . . ?
N11 O11 Tb1 123.6(3) . . ?
C1 N1 Tb1 156.0(4) . . ?
N1 C1 Au1 174.5(5) . . ?
N2 C2 Au1 174.3(6) . . ?
Au2A C3 Au2B 3.57(17) . 5_766 ?
N3 C3 Au2A 178.7(9) . . ?
N3 C3 Au2B 172.1(11) . . ?
N3 C3 Au2B 177.3(8) . 5_766 ?
C11 C10 H10 120.0 . . ?
N10 C10 H10 120.0 . . ?
N10 C10 C11 120.0(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 118.9(5) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 121.4(5) . . ?
N10 C14 C13 119.4(5) . . ?
N10 C14 C15 119.1(5) . . ?
C16 C15 C14 122.7(5) . . ?
C16 C15 N11 119.1(5) . . ?
N11 C15 C14 117.8(5) . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.7(6) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 121.0 . . ?
C16 C17 C18 118.0(6) . . ?
C18 C17 H17 121.0 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(6) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.8 . . ?
N11 C19 C18 120.4(6) . . ?
N11 C19 H19 119.8 . . ?
C3 N3 Au2B 4.3(6) . . ?
O10 N10 C10 119.1(5) . . ?
O10 N10 C14 119.6(4) . . ?
C10 N10 C14 121.3(5) . . ?
O11 N11 C15 119.9(4) . . ?
O11 N11 C19 118.6(5) . . ?
C19 N11 C15 121.5(5) . . ?

_olex2_date_sample_completion    2021-05-10
_olex2_date_sample_data_collection 2021-05-10
_olex2_date_sample_submission    2021-05-10
_olex2_exptl_crystal_mounting_method 
'Parabar oil on a MiTiGen Duel-Thickness Micromount'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CeEW
_database_code_depnum_ccdc_archive 'CCDC 2223509'
loop_
_audit_author_name
_audit_author_address
'Matthew L. Brown'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_audit_creation_date             2020-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
_audit_contact_author_id_orcid
'' 0000-0002-0968-0482
dleznoff@sfu.ca 0000-0002-3426-2848
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
;
0.5(C52 H32 Au6 Ce2 N20 O8), 2(C2 H6 O), 2(H2 O)
;
_chemical_formula_sum            'C30 H32 Au3 Ce N10 O8'
_chemical_formula_weight         1391.67
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.854(2)
_cell_length_b                   18.197(3)
_cell_length_c                   19.849(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.778(3)
_cell_angle_gamma                90
_cell_volume                     3863.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9649
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.421
_cell_measurement_theta_min      2.208
_shelx_estimated_absorpt_T_max   0.188
_shelx_estimated_absorpt_T_min   0.083
_exptl_absorpt_coefficient_mu    12.571
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.4034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1441 before and 0.0509 after correction. 
The Ratio of minimum to maximum transmission is 0.5402.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2564
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Slow evaporation from 1:1 EtOH:H2O'
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39205
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.661
_diffrn_reflns_theta_min         2.082
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          'Unit cell remeasured from run data'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6290
_reflns_number_total             7375
_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 V8.38A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009) and ShelxLE (Hübschle et al., 2011)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.149
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         7375
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.017
_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)+(0.0165P)²+11.9759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0522
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H,H,H) groups
2. Restrained distances
 O1-H1AA = O1-H1AB = O1-H1BC = O1-H1BD
 0.82 with sigma of 0.02
 H1BC-O2B
 1.86 with sigma of 0.02
 H1AA-H1AB
 1.31 with sigma of 0.04
 H1BC-H1BD
 1.31 with sigma of 0.04
3. Others
 Sof(H1BC)=Sof(H1BD)=Sof(O2B)=Sof(H2B)=Sof(C22B)=Sof(H22C)=Sof(H22D)=Sof(C23B)=
 Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(O2A)=Sof(H2A)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C22A(H22A,H22B), C22B(H22C,H22D)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C19(H19), C18(H18), C17(H17), C16(H16), C13(H13)
4.c Idealised Me refined as rotating group:
 C23A(H23A,H23B,H23C), C23B(H23D,H23E,H23F)
4.d Idealised tetrahedral OH refined as rotating group:
 O2A(H2A), O2B(H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.85476(2) 0.34080(2) 0.47226(2) 0.01815(3) Uani 1 1 d . . . . .
O1 O 0.5899(2) 0.34584(12) 0.19401(12) 0.0194(4) Uani 1 1 d D . . . .
H1AA H 0.6650(19) 0.344(5) 0.197(4) 0.029 Uiso 0.647(15) 1 d DR . . A 1
H1BC H 0.661(3) 0.352(10) 0.184(6) 0.029 Uiso 0.353(15) 1 d DR . . A 2
H1AB H 0.559(8) 0.311(4) 0.172(4) 0.029 Uiso 0.647(15) 1 d DR . . A 1
H1BD H 0.553(14) 0.317(8) 0.166(7) 0.029 Uiso 0.353(15) 1 d DR . . A 2
C1 C 0.7470(3) 0.38103(17) 0.39032(16) 0.0200(6) Uani 1 1 d . . . . .
N1 N 0.6795(2) 0.40339(15) 0.34396(15) 0.0243(6) Uani 1 1 d . . . . .
Au2 Au 1.000000 0.500000 0.000000 0.03239(5) Uani 1 2 d S T P . .
N2 N 1.0001(3) 0.26343(17) 0.60213(15) 0.0310(6) Uani 1 1 d . . . . .
C2 C 0.9505(3) 0.29320(18) 0.55479(17) 0.0236(6) Uani 1 1 d . . . . .
Ce1 Ce 0.500000 0.44925(2) 0.250000 0.00949(4) Uani 1 2 d S T P . .
C3 C 0.9685(4) 0.4963(3) 0.0954(3) 0.0434(10) Uani 1 1 d . . . . .
N3 N 0.9478(4) 0.4907(3) 0.1499(2) 0.0632(13) Uani 1 1 d . . . . .
N10 N 0.7025(2) 0.55939(13) 0.19722(13) 0.0148(4) Uani 1 1 d . . . . .
C10 C 0.7979(3) 0.57330(19) 0.24763(16) 0.0225(6) Uani 1 1 d . . . . .
H10 H 0.833428 0.534639 0.276765 0.027 Uiso 1 1 calc R . . . .
O10 O 0.66026(18) 0.49080(11) 0.18765(11) 0.0160(4) Uani 1 1 d . . . . .
N11 N 0.4371(2) 0.56876(13) 0.11554(12) 0.0149(4) Uani 1 1 d . . . . .
C11 C 0.8449(3) 0.6437(2) 0.25750(18) 0.0280(7) Uani 1 1 d . . . . .
H11 H 0.910931 0.653860 0.294256 0.034 Uiso 1 1 calc R . . . .
O11 O 0.42761(18) 0.55896(11) 0.18039(10) 0.0159(4) Uani 1 1 d . . . . .
C12 C 0.7958(3) 0.6990(2) 0.2139(2) 0.0311(8) Uani 1 1 d . . . . .
H12 H 0.828984 0.747382 0.219697 0.037 Uiso 1 1 calc R . . . .
C19 C 0.3371(3) 0.55561(17) 0.06656(17) 0.0218(6) Uani 1 1 d . . . . .
H19 H 0.261954 0.537676 0.079090 0.026 Uiso 1 1 calc R . . . .
O2A O 0.8389(6) 0.3426(4) 0.2034(4) 0.0488(16) Uiso 0.647(15) 1 d . . . A 1
H2A H 0.866149 0.385168 0.198574 0.073 Uiso 0.647(15) 1 calc GR . . A 1
C22A C 0.9060(7) 0.2913(5) 0.1696(4) 0.046(2) Uiso 0.647(15) 1 d . . . A 1
H22A H 0.911424 0.244290 0.195029 0.055 Uiso 0.647(15) 1 calc R . . A 1
H22B H 0.992325 0.309753 0.171395 0.055 Uiso 0.647(15) 1 calc R . . A 1
C23A C 0.8505(7) 0.2763(5) 0.0961(4) 0.046(2) Uiso 0.647(15) 1 d . . . A 1
H23A H 0.765354 0.257331 0.093516 0.069 Uiso 0.647(15) 1 calc GR . . A 1
H23B H 0.901781 0.239886 0.077210 0.069 Uiso 0.647(15) 1 calc GR . . A 1
H23C H 0.848293 0.321971 0.069741 0.069 Uiso 0.647(15) 1 calc GR . . A 1
O2B O 0.8317(8) 0.3590(6) 0.1810(6) 0.033(2) Uiso 0.353(15) 1 d D . . A 2
H2B H 0.780317 0.385969 0.155835 0.050 Uiso 0.353(15) 1 calc GR . . A 2
C22B C 0.9034(13) 0.3192(9) 0.1402(9) 0.047(4) Uiso 0.353(15) 1 d . . . A 2
H22C H 0.911039 0.348375 0.099045 0.056 Uiso 0.353(15) 1 calc R . . A 2
H22D H 0.988592 0.311514 0.166356 0.056 Uiso 0.353(15) 1 calc R . . A 2
C23B C 0.8499(16) 0.2503(11) 0.1198(10) 0.061(5) Uiso 0.353(15) 1 d . . . A 2
H23D H 0.831281 0.223947 0.159956 0.091 Uiso 0.353(15) 1 calc GR . . A 2
H23E H 0.908749 0.221500 0.098212 0.091 Uiso 0.353(15) 1 calc GR . . A 2
H23F H 0.772439 0.257711 0.087137 0.091 Uiso 0.353(15) 1 calc GR . . A 2
C18 C 0.3426(3) 0.56790(19) -0.00174(17) 0.0271(7) Uani 1 1 d . . . . .
H18 H 0.272179 0.557714 -0.035899 0.033 Uiso 1 1 calc R . . . .
C17 C 0.4506(3) 0.5949(2) -0.01970(16) 0.0275(7) Uani 1 1 d . . . . .
H17 H 0.455337 0.604208 -0.066298 0.033 Uiso 1 1 calc R . . . .
C16 C 0.5526(3) 0.60852(18) 0.03085(16) 0.0223(6) Uani 1 1 d . . . . .
H16 H 0.627484 0.627506 0.018854 0.027 Uiso 1 1 calc R . . . .
C15 C 0.5463(3) 0.59459(15) 0.09906(15) 0.0158(5) Uani 1 1 d . . . . .
C13 C 0.6980(3) 0.68386(18) 0.16177(18) 0.0242(6) Uani 1 1 d . . . . .
H13 H 0.663939 0.721601 0.131112 0.029 Uiso 1 1 calc R . . . .
C14 C 0.6497(3) 0.61324(16) 0.15428(15) 0.0155(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.976(3) . ?
Au1 Au2 3.2994(5) 2_755 ?
Au1 C2 1.984(3) . ?
O1 H1AA 0.807(19) . ?
O1 H1BC 0.830(18) . ?
O1 H1AB 0.815(19) . ?
O1 H1BD 0.82(2) . ?
O1 Ce1 2.469(2) . ?
C1 N1 1.149(4) . ?
N1 Ce1 2.595(3) . ?
Au2 C3 1.983(5) 5_765 ?
Au2 C3 1.983(5) . ?
N2 C2 1.138(4) . ?
Ce1 O10 2.421(2) . ?
Ce1 O10 2.421(2) 2_655 ?
Ce1 O11 2.479(2) 2_655 ?
Ce1 O11 2.479(2) . ?
C3 N3 1.145(6) . ?
N10 C10 1.336(4) . ?
N10 O10 1.332(3) . ?
N10 C14 1.360(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
N11 O11 1.321(3) . ?
N11 C19 1.350(4) . ?
N11 C15 1.365(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(5) . ?
O2A H2A 0.8400 . ?
O2A C22A 1.421(9) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.505(12) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
O2B H2B 0.8400 . ?
O2B C22B 1.415(16) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.41(2) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.373(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.391(4) . ?
C15 C14 1.469(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Au2 90.65(9) . 2_755 ?
C1 Au1 C2 174.52(13) . . ?
C2 Au1 Au2 94.43(10) . 2_755 ?
H1AA O1 H1AB 109(5) . . ?
H1BC O1 H1BD 106(5) . . ?
Ce1 O1 H1AA 118(7) . . ?
Ce1 O1 H1BC 118(10) . . ?
Ce1 O1 H1AB 133(7) . . ?
Ce1 O1 H1BD 128(10) . . ?
N1 C1 Au1 176.8(3) . . ?
C1 N1 Ce1 171.2(3) . . ?
Au1 Au2 Au1 180.0 2_755 6_565 ?
C3 Au2 Au1 91.98(13) . 6_565 ?
C3 Au2 Au1 88.02(13) . 2_755 ?
C3 Au2 Au1 91.98(13) 5_765 2_755 ?
C3 Au2 Au1 88.02(13) 5_765 6_565 ?
C3 Au2 C3 180.0 . 5_765 ?
N2 C2 Au1 176.3(3) . . ?
O1 Ce1 O1 80.70(11) 2_655 . ?
O1 Ce1 N1 74.77(8) . 2_655 ?
O1 Ce1 N1 74.77(8) 2_655 . ?
O1 Ce1 N1 76.86(8) . . ?
O1 Ce1 N1 76.86(8) 2_655 2_655 ?
O1 Ce1 O11 118.36(7) . . ?
O1 Ce1 O11 138.82(7) 2_655 . ?
O1 Ce1 O11 138.82(7) . 2_655 ?
O1 Ce1 O11 118.36(7) 2_655 2_655 ?
N1 Ce1 N1 142.48(12) . 2_655 ?
O10 Ce1 O1 147.28(7) . 2_655 ?
O10 Ce1 O1 147.28(7) 2_655 . ?
O10 Ce1 O1 68.57(7) . . ?
O10 Ce1 O1 68.57(7) 2_655 2_655 ?
O10 Ce1 N1 87.19(8) 2_655 2_655 ?
O10 Ce1 N1 87.19(8) . . ?
O10 Ce1 N1 104.47(8) 2_655 . ?
O10 Ce1 N1 104.47(8) . 2_655 ?
O10 Ce1 O10 143.60(9) 2_655 . ?
O10 Ce1 O11 81.15(7) . 2_655 ?
O10 Ce1 O11 69.56(7) . . ?
O10 Ce1 O11 69.56(7) 2_655 2_655 ?
O10 Ce1 O11 81.15(7) 2_655 . ?
O11 Ce1 N1 141.98(8) . . ?
O11 Ce1 N1 74.35(8) . 2_655 ?
O11 Ce1 N1 141.98(8) 2_655 2_655 ?
O11 Ce1 N1 74.35(8) 2_655 . ?
O11 Ce1 O11 72.69(10) 2_655 . ?
N3 C3 Au2 176.6(5) . . ?
C10 N10 C14 121.6(3) . . ?
O10 N10 C10 119.2(3) . . ?
O10 N10 C14 119.2(2) . . ?
N10 C10 H10 119.9 . . ?
N10 C10 C11 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
N10 O10 Ce1 118.64(15) . . ?
O11 N11 C19 119.5(2) . . ?
O11 N11 C15 119.6(2) . . ?
C19 N11 C15 120.9(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
N11 O11 Ce1 125.61(16) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
N11 C19 H19 119.6 . . ?
N11 C19 C18 120.9(3) . . ?
C18 C19 H19 119.6 . . ?
C22A O2A H2A 109.5 . . ?
O2A C22A H22A 108.5 . . ?
O2A C22A H22B 108.5 . . ?
O2A C22A C23A 115.0(6) . . ?
H22A C22A H22B 107.5 . . ?
C23A C22A H22A 108.5 . . ?
C23A C22A H22B 108.5 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22B O2B H2B 109.5 . . ?
O2B C22B H22C 109.1 . . ?
O2B C22B H22D 109.1 . . ?
H22C C22B H22D 107.9 . . ?
C23B C22B O2B 112.3(13) . . ?
C23B C22B H22C 109.1 . . ?
C23B C22B H22D 109.1 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
C18 C17 H17 120.4 . . ?
C18 C17 C16 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
N11 C15 C16 119.0(3) . . ?
N11 C15 C14 119.0(3) . . ?
C16 C15 C14 121.8(3) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
N10 C14 C15 119.2(2) . . ?
N10 C14 C13 119.3(3) . . ?
C13 C14 C15 121.4(3) . . ?

_olex2_date_sample_data_collection 2019-04-17
_olex2_exptl_crystal_mounting_method 'MiTiGen Micromount'

####################################################################### 
# 
# 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_2575SmTb6H2O
_database_code_depnum_ccdc_archive 'CCDC 2223511'
loop_
_audit_author_name
_audit_author_address
'Matthew L. Brown'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_2575SmTb6H2O        
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3A      .     Please Check 
RESPONSE: This is expected: There is no space for anything to bond to,
	there is nothing to bond to, and the TGA indicates this water leaves 
	at very low temperature, which would support the lack of a bond.
;
# end Validation Reply Form
_audit_creation_date             2022-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
''
thomas_karpiuk@sfu.ca
dleznoff@sfu.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C52 H40 Au6 N20 O12 Sm0.81 Tb1.19), 4(H2 O)'
_chemical_formula_sum            'C26 H28 Au3 N10 O10 Sm0.41 Tb0.59'
_chemical_formula_weight         1386.93
_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'
Sm Sm -0.1638 3.4418 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   7.8699(7)
_cell_length_b                   19.2577(14)
_cell_length_c                   23.7813(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.485(4)
_cell_angle_gamma                90
_cell_volume                     3603.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8690
_cell_measurement_temperature    230
_cell_measurement_theta_max      38.49
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.046
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.4006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1456 before and 0.0652 after correction. 
The Ratio of minimum to maximum transmission is 0.5356.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2539
_exptl_crystal_preparation       
'crystal removed directly from the water and run before it could desolvate,Luminescent'
_exptl_crystal_recrystallization_method 'Crystallized from water'
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.136
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28641
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         1.713
_diffrn_ambient_temperature      230
_diffrn_detector                 'Bruker CMOS PHOTON II area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS PHOTON II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  
'horizontally mounted graphite crystal (Triumph Monochromator, parallel)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4815
_reflns_number_total             5509
_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 V8.40A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009) and 
ShelxLE (Hübschle et al., 2011)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.00028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5509
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.037
_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)+(0.0144P)²+7.2450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0564
_refine_special_details          ?
_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
 O2-H1B
 2 with sigma of 0.02
 O2-H3A
 3 with sigma of 0.02
 O1-H1B
 0.86 with sigma of 0.02
 O2-H2A = O2-H2B
 0.86 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Au2A) = Uanis(Au2B)
4. Others
 Sof(Sm1)=0.5*(1-FVAR(2))
 Sof(Tb1)=0.5*FVAR(2)
 Sof(Au2B)=0.5*(1-FVAR(3))
 Sof(Au2A)=0.5*FVAR(3)
 Fixed X: Au2A(1) Tb1(1) Sm1(1)
 Fixed Y: Au2A(0.5)
 Fixed Z: Au2A(0.5) Tb1(0.75) Sm1(0.75)
5.a Free rotating group:
 O3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.03537(2) 0.46825(2) 0.62991(2) 0.03052(5) Uani 1 1 d . . . . .
Au2A Au 1.000000 0.500000 0.500000 0.03704(13) Uani 0.8706(18) 2 d S T P A 1
Au2B Au 0.9272(6) 0.51610(19) 0.51168(14) 0.03704(13) Uani 0.0647(9) 1 d . . .
A 2
Tb1 Tb 1.000000 0.7081(5) 0.750000 0.0193(6) Uani 0.597(19) 2 d S T P B 3
Sm1 Sm 1.000000 0.7119(7) 0.750000 0.0180(8) Uani 0.403(19) 2 d S T P B 4
O1 O 0.7251(3) 0.65389(14) 0.74405(11) 0.0294(5) Uani 1 1 d D . . . .
H1A H 0.670(6) 0.662(3) 0.772(2) 0.044 Uiso 1 1 d R . . . .
H1B H 0.667(4) 0.666(2) 0.7165(14) 0.044 Uiso 1 1 d DR . . . .
O2 O 0.4728(4) 0.67488(15) 0.66265(12) 0.0356(6) Uani 1 1 d D . . . .
H2A H 0.441(7) 0.650(2) 0.6352(16) 0.053 Uiso 1 1 d DR . . . .
H2B H 0.479(7) 0.7147(15) 0.649(2) 0.053 Uiso 1 1 d DR . . . .
O3 O 0.3490(6) 0.6015(3) 0.57368(17) 0.0772(13) Uani 1 1 d . . . . .
H3A H 0.286478 0.631700 0.556278 0.116 Uiso 1 1 d DG . . . .
H3B H 0.433400 0.595083 0.551998 0.116 Uiso 1 1 d G . . . .
O10 O 1.1389(3) 0.76793(14) 0.82467(9) 0.0270(5) Uani 1 1 d . . . . .
O11 O 0.8049(3) 0.78372(12) 0.79300(10) 0.0263(5) Uani 1 1 d . . . . .
N1 N 1.0271(4) 0.62087(17) 0.67368(13) 0.0346(7) Uani 1 1 d . . . . .
C1 C 1.0354(5) 0.5664(2) 0.65517(16) 0.0325(8) Uani 1 1 d . . . . .
C2 C 1.0231(5) 0.3676(2) 0.61477(16) 0.0350(8) Uani 1 1 d . . . . .
C3 C 0.7730(8) 0.5381(3) 0.5150(2) 0.0560(13) Uani 1 1 d . . . . .
C10 C 1.1351(5) 0.7190(2) 0.91376(15) 0.0307(7) Uani 1 1 d . . . . .
H10 H 1.213373 0.685129 0.902622 0.037 Uiso 1 1 calc R . . . .
C11 C 1.0775(5) 0.7191(2) 0.96740(16) 0.0355(8) Uani 1 1 d . . . . .
H11 H 1.115393 0.684682 0.992844 0.043 Uiso 1 1 calc R . . . .
C12 C 0.9656(5) 0.7684(2) 0.98459(16) 0.0389(9) Uani 1 1 d . . . . .
H12 H 0.926466 0.768445 1.021609 0.047 Uiso 1 1 calc R . . . .
C13 C 0.9111(5) 0.8181(2) 0.94661(15) 0.0350(8) Uani 1 1 d . . . . .
H13 H 0.835118 0.852841 0.957817 0.042 Uiso 1 1 calc R . . . .
C14 C 0.9677(4) 0.81725(19) 0.89210(15) 0.0271(7) Uani 1 1 d . . . . .
C15 C 0.9158(4) 0.87096(17) 0.85085(14) 0.0262(7) Uani 1 1 d . . . . .
C16 C 0.9366(5) 0.9405(2) 0.86147(17) 0.0362(8) Uani 1 1 d . . . . .
H16 H 0.991374 0.954938 0.895072 0.043 Uiso 1 1 calc R . . . .
C17 C 0.8781(6) 0.9893(2) 0.8234(2) 0.0426(10) Uani 1 1 d . . . . .
H17 H 0.893516 1.036883 0.830662 0.051 Uiso 1 1 calc R . . . .
C18 C 0.7964(6) 0.9675(2) 0.7744(2) 0.0415(10) Uani 1 1 d . . . . .
H18 H 0.755143 1.000151 0.748057 0.050 Uiso 1 1 calc R . . . .
C19 C 0.7760(5) 0.8978(2) 0.76455(15) 0.0322(8) Uani 1 1 d . . . . .
H19 H 0.721267 0.882685 0.731140 0.039 Uiso 1 1 calc R . . . .
N2 N 1.0075(5) 0.30907(19) 0.60797(16) 0.0439(8) Uani 1 1 d . . . . .
N3 N 0.6444(8) 0.5602(3) 0.5247(3) 0.0830(17) Uani 1 1 d . . . . .
N10 N 1.0797(4) 0.76756(15) 0.87670(11) 0.0245(5) Uani 1 1 d . . . . .
N11 N 0.8341(4) 0.85063(15) 0.80262(12) 0.0247(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2A 3.1545(3) . ?
Au1 Au2B 3.058(3) . ?
Au1 C1 1.983(4) . ?
Au1 C2 1.972(4) . ?
Au2A C3 1.972(6) . ?
Au2A C3 1.973(6) 5_766 ?
Au2B Au2B 1.428(11) 5_766 ?
Au2B C3 1.290(8) . ?
Au2B C3 2.671(9) 5_766 ?
Au2B N3 2.410(8) . ?
Tb1 O1 2.403(5) 2_756 ?
Tb1 O1 2.403(5) . ?
Tb1 O10 2.361(5) . ?
Tb1 O10 2.361(5) 2_756 ?
Tb1 O11 2.368(6) 2_756 ?
Tb1 O11 2.368(6) . ?
Tb1 N1 2.486(7) 2_756 ?
Tb1 N1 2.486(7) . ?
Sm1 O1 2.435(7) . ?
Sm1 O1 2.435(7) 2_756 ?
Sm1 O10 2.327(7) 2_756 ?
Sm1 O10 2.327(7) . ?
Sm1 O11 2.324(8) . ?
Sm1 O11 2.324(8) 2_756 ?
Sm1 N1 2.536(10) . ?
Sm1 N1 2.536(10) 2_756 ?
O1 H1A 0.82(5) . ?
O1 H1B 0.824(16) . ?
O2 H2A 0.845(19) . ?
O2 H2B 0.836(19) . ?
O3 H3A 0.8602 . ?
O3 H3B 0.8606 . ?
O10 N10 1.334(3) . ?
O11 N11 1.328(4) . ?
N1 C1 1.140(5) . ?
C2 N2 1.146(5) . ?
C3 N3 1.127(7) . ?
C10 H10 0.9400 . ?
C10 C11 1.365(5) . ?
C10 N10 1.350(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.366(6) . ?
C12 H12 0.9400 . ?
C12 C13 1.377(6) . ?
C13 H13 0.9400 . ?
C13 C14 1.382(5) . ?
C14 C15 1.476(5) . ?
C14 N10 1.357(5) . ?
C15 C16 1.372(5) . ?
C15 N11 1.358(4) . ?
C16 H16 0.9400 . ?
C16 C17 1.376(6) . ?
C17 H17 0.9400 . ?
C17 C18 1.382(7) . ?
C18 H18 0.9400 . ?
C18 C19 1.371(6) . ?
C19 H19 0.9400 . ?
C19 N11 1.354(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Au2A 96.39(11) . . ?
C1 Au1 Au2B 89.38(13) . . ?
C2 Au1 Au2A 90.52(11) . . ?
C2 Au1 Au2B 96.72(13) . . ?
C2 Au1 C1 172.29(16) . . ?
Au1 Au2A Au1 180.0 . 5_766 ?
C3 Au2A Au1 92.71(16) . 5_766 ?
C3 Au2A Au1 87.29(16) . . ?
C3 Au2A Au1 87.29(16) 5_766 5_766 ?
C3 Au2A Au1 92.71(16) 5_766 . ?
C3 Au2A C3 180.0 . 5_766 ?
Au2B Au2B Au1 91.1(3) 5_766 . ?
Au2B Au2B C3 10.1(2) 5_766 5_766 ?
Au2B Au2B N3 163.0(3) 5_766 . ?
C3 Au2B Au1 106.5(3) . . ?
C3 Au2B Au1 82.76(16) 5_766 . ?
C3 Au2B Au2B 158.7(4) . 5_766 ?
C3 Au2B C3 168.8(2) . 5_766 ?
C3 Au2B N3 4.2(3) . . ?
N3 Au2B Au1 102.9(2) . . ?
N3 Au2B C3 173.1(2) . 5_766 ?
O1 Tb1 O1 128.5(4) 2_756 . ?
O1 Tb1 N1 69.84(19) 2_756 . ?
O1 Tb1 N1 76.0(2) . . ?
O1 Tb1 N1 76.0(2) 2_756 2_756 ?
O1 Tb1 N1 69.84(19) . 2_756 ?
O10 Tb1 O1 130.91(9) . . ?
O10 Tb1 O1 76.65(9) . 2_756 ?
O10 Tb1 O1 76.65(9) 2_756 . ?
O10 Tb1 O1 130.91(9) 2_756 2_756 ?
O10 Tb1 O10 121.6(4) 2_756 . ?
O10 Tb1 O11 74.4(2) 2_756 . ?
O10 Tb1 O11 70.61(18) 2_756 2_756 ?
O10 Tb1 O11 70.61(18) . . ?
O10 Tb1 O11 74.4(2) . 2_756 ?
O10 Tb1 N1 80.06(11) 2_756 . ?
O10 Tb1 N1 146.29(16) . . ?
O10 Tb1 N1 80.06(11) . 2_756 ?
O10 Tb1 N1 146.29(16) 2_756 2_756 ?
O11 Tb1 O1 146.60(15) 2_756 . ?
O11 Tb1 O1 72.52(9) . . ?
O11 Tb1 O1 72.52(9) 2_756 2_756 ?
O11 Tb1 O1 146.60(15) . 2_756 ?
O11 Tb1 O11 104.1(4) 2_756 . ?
O11 Tb1 N1 91.80(10) 2_756 . ?
O11 Tb1 N1 91.80(10) . 2_756 ?
O11 Tb1 N1 143.09(11) 2_756 2_756 ?
O11 Tb1 N1 143.09(11) . . ?
N1 Tb1 N1 95.0(3) 2_756 . ?
O1 Sm1 O1 125.4(6) 2_756 . ?
O1 Sm1 N1 68.5(3) . 2_756 ?
O1 Sm1 N1 74.5(3) . . ?
O1 Sm1 N1 74.5(3) 2_756 2_756 ?
O1 Sm1 N1 68.5(3) 2_756 . ?
O10 Sm1 O1 131.01(8) . . ?
O10 Sm1 O1 76.66(9) . 2_756 ?
O10 Sm1 O1 131.01(8) 2_756 2_756 ?
O10 Sm1 O1 76.66(9) 2_756 . ?
O10 Sm1 O10 124.7(6) 2_756 . ?
O10 Sm1 N1 79.68(13) 2_756 . ?
O10 Sm1 N1 79.68(13) . 2_756 ?
O10 Sm1 N1 145.1(3) . . ?
O10 Sm1 N1 145.1(3) 2_756 2_756 ?
O11 Sm1 O1 72.68(9) 2_756 2_756 ?
O11 Sm1 O1 147.53(17) 2_756 . ?
O11 Sm1 O1 147.53(17) . 2_756 ?
O11 Sm1 O1 72.68(9) . . ?
O11 Sm1 O10 75.9(3) 2_756 . ?
O11 Sm1 O10 72.0(3) 2_756 2_756 ?
O11 Sm1 O10 72.0(3) . . ?
O11 Sm1 O10 75.9(3) . 2_756 ?
O11 Sm1 O11 106.9(5) 2_756 . ?
O11 Sm1 N1 142.67(14) . . ?
O11 Sm1 N1 91.59(11) 2_756 . ?
O11 Sm1 N1 142.67(14) 2_756 2_756 ?
O11 Sm1 N1 91.59(11) . 2_756 ?
N1 Sm1 N1 92.6(5) 2_756 . ?
Tb1 O1 H1A 112(4) . . ?
Tb1 O1 H1B 114(3) . . ?
Sm1 O1 H1A 111(4) . . ?
Sm1 O1 H1B 113(3) . . ?
H1A O1 H1B 107(5) . . ?
H2A O2 H2B 104(5) . . ?
H3A O3 H3B 104.5 . . ?
N10 O10 Tb1 121.9(2) . . ?
N10 O10 Sm1 122.5(2) . . ?
N11 O11 Tb1 124.1(2) . . ?
N11 O11 Sm1 122.7(3) . . ?
C1 N1 Tb1 155.6(3) . . ?
C1 N1 Sm1 156.8(4) . . ?
N1 C1 Au1 173.8(4) . . ?
N2 C2 Au1 175.9(4) . . ?
Au2A C3 Au2B 3.64(8) . 5_766 ?
N3 C3 Au2A 178.4(6) . . ?
N3 C3 Au2B 170.9(7) . . ?
N3 C3 Au2B 177.9(6) . 5_766 ?
C11 C10 H10 120.0 . . ?
N10 C10 H10 120.0 . . ?
N10 C10 C11 120.0(4) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(4) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 121.6(3) . . ?
N10 C14 C13 119.3(3) . . ?
N10 C14 C15 119.0(3) . . ?
C16 C15 C14 122.1(3) . . ?
N11 C15 C14 118.4(3) . . ?
N11 C15 C16 119.2(3) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.8 . . ?
N11 C19 C18 120.4(4) . . ?
N11 C19 H19 119.8 . . ?
C3 N3 Au2B 4.9(4) . . ?
O10 N10 C10 119.6(3) . . ?
O10 N10 C14 119.4(3) . . ?
C10 N10 C14 120.9(3) . . ?
O11 N11 C15 120.1(3) . . ?
O11 N11 C19 118.8(3) . . ?
C19 N11 C15 121.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 Au2B C3 Au2B -144.7(13) . . . 5_766 ?
Tb1 O10 N10 C10 92.1(4) . . . . ?
Tb1 O10 N10 C14 -89.7(4) . . . . ?
Tb1 O11 N11 C15 -87.0(3) . . . . ?
Tb1 O11 N11 C19 95.2(3) . . . . ?
Sm1 O10 N10 C10 93.8(5) . . . . ?
Sm1 O10 N10 C14 -87.9(5) . . . . ?
Sm1 O11 N11 C15 -87.5(3) . . . . ?
Sm1 O11 N11 C19 94.7(3) . . . . ?
C3 Au2B C3 Au2B -0.007(10) 5_766 . . 5_766 ?
C10 C11 C12 C13 0.3(6) . . . . ?
C11 C10 N10 O10 178.8(3) . . . . ?
C11 C10 N10 C14 0.5(5) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C12 C13 C14 C15 -178.2(4) . . . . ?
C12 C13 C14 N10 -1.1(6) . . . . ?
C13 C14 C15 C16 54.0(5) . . . . ?
C13 C14 C15 N11 -121.3(4) . . . . ?
C13 C14 N10 O10 -177.8(3) . . . . ?
C13 C14 N10 C10 0.4(5) . . . . ?
C14 C15 C16 C17 -176.3(4) . . . . ?
C14 C15 N11 O11 -1.1(5) . . . . ?
C14 C15 N11 C19 176.7(3) . . . . ?
C15 C14 N10 O10 -0.6(5) . . . . ?
C15 C14 N10 C10 177.6(3) . . . . ?
C15 C16 C17 C18 0.6(7) . . . . ?
C16 C15 N11 O11 -176.5(3) . . . . ?
C16 C15 N11 C19 1.3(5) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C17 C18 C19 N11 0.5(6) . . . . ?
C18 C19 N11 O11 176.8(3) . . . . ?
C18 C19 N11 C15 -1.0(5) . . . . ?
N3 Au2B C3 Au2B -179(100) . . . 5_766 ?
N10 C10 C11 C12 -0.9(6) . . . . ?
N10 C14 C15 C16 -123.1(4) . . . . ?
N10 C14 C15 N11 61.6(5) . . . . ?
N11 C15 C16 C17 -1.1(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'Parabar oil on a MiTiGen'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NdWater5
_database_code_depnum_ccdc_archive 'CCDC 2223505'
loop_
_audit_author_name
_audit_author_address
'Matthew L. Brown'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
#Nd5Waters_MLB7_1Nd
# start Validation Reply Form
_vrf_PLAT420_NdWater5            
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3B      .     Please Check 
RESPONSE: This is correct, this explains why this water leaves at ~35 C (by TGA):
	it is barely bound to the rest of the structure. 
;
# end Validation Reply Form
_audit_creation_date             2021-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
_audit_contact_author_id_orcid
'' 0000-0002-0968-0482
dleznoff@sfu.ca 0000-0002-3426-2848
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Nd, 2(C10 H8 N2 O2), 3(Au C2 N2), 5(H2 O)'
_chemical_formula_sum            'C26 H26 Au3 N10 Nd O9'
_chemical_formula_weight         1357.71
_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'
Nd Nd -0.1943 3.0179 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9580(7)
_cell_length_b                   10.2731(10)
_cell_length_c                   23.067(2)
_cell_angle_alpha                89.082(4)
_cell_angle_beta                 85.457(4)
_cell_angle_gamma                70.612(2)
_cell_volume                     1773.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6642
_cell_measurement_temperature    190
_cell_measurement_theta_max      32.07
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.544
_shelx_estimated_absorpt_T_min   0.159
_exptl_absorpt_coefficient_mu    13.874
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 36745 reflections, Rint = 0.0605
 (14824 with I > 3sig(I), Rint = 0.0448)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            
;
	purple or colourless, depending on the light due to the Alexandrite Effect
;
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    2.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1242
_exptl_crystal_preparation       
;
	Allowed to evaporate until the crystals were JUST sticking out of the water.
	Almost, but not quite dry.
;
_exptl_crystal_recrystallization_method 'Slow evaporation from water'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9890
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.573
_diffrn_reflns_theta_min         1.771
_diffrn_ambient_temperature      190
_diffrn_detector                 'Bruker CMOS PHOTON II area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS PHOTON II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  
'horizontally mounted graphite crystal (Triumph Monochromator, parallel)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7285
_reflns_number_total             9890
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'APEX-III v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    
;
	Olex2 (Dolomanov et al., 2009) and ShelxLe (Hübschle, et al. 2021)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.871
_refine_diff_density_min         -5.386
_refine_diff_density_rms         0.416
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL 2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         9890
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.025
_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)+(0.1080P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1775
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8841(10)
 0.1159(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 O1-H1A = O1-H1B = O2-H2B = O2-H2A
 0.9 with sigma of 0.02
 O3-H3A = O3-H3B = O4-H4A = O4-H4B
 0.9 with sigma of 0.02
 O5-H5A = O5-H5B
 0.9 with sigma of 0.02
 H1A-O5
 1.84 with sigma of 0.02
 H1B-O2
 1.86 with sigma of 0.02
 H2A-O3
 1.85 with sigma of 0.02
 H2B-N2_$1
 1.99 with sigma of 0.02
 H4B-O5_$2
 1.83 with sigma of 0.02
 H5A-N5_$1
 1.97 with sigma of 0.02
 H5B-N6_$3
 1.91 with sigma of 0.02
 H1A-H1B
 1.44 with sigma of 0.04
 H2A-H2B
 1.44 with sigma of 0.04
 H3A-H3B
 1.42 with sigma of 0.04
 H4A-H4B
 1.42 with sigma of 0.04
 H5A-H5B
 1.43 with sigma of 0.04
4. Rigid body (RIGU) restrains
 C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
 C27(H27), C28(H28), C29(H29), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
  C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.02447(7) -0.05452(5) 0.13235(2) 0.02604(14) Uani 1 1 d . . . . .
Au2 Au 1.000000 0.000000 0.000000 0.03210(19) Uani 1 2 d S T P . .
Au3 Au 0.88523(7) -0.03990(5) 0.37900(2) 0.02790(15) Uani 1 1 d . . . . .
Au4 Au 1.000000 0.000000 0.500000 0.02607(17) Uani 1 2 d S T P . .
Nd1 Nd 0.71259(8) 0.43158(6) 0.25967(3) 0.01753(15) Uani 1 1 d . . . . .
O1 O 0.4945(12) 0.3064(10) 0.2544(4) 0.028(2) Uani 1 1 d D . . . .
H1A H 0.419(11) 0.318(15) 0.287(3) 0.042 Uiso 1 1 d DR . . . .
H1B H 0.420(12) 0.336(13) 0.225(4) 0.042 Uiso 1 1 d DR . . . .
O10 O 0.7678(11) 0.5719(10) 0.3329(4) 0.0243(19) Uani 1 1 d . . . . .
O11 O 0.4375(11) 0.5775(9) 0.3071(4) 0.0242(19) Uani 1 1 d . . . . .
O20 O 0.8488(12) 0.5834(9) 0.2102(4) 0.0233(18) Uani 1 1 d . . . . .
O21 O 0.5417(12) 0.5406(10) 0.1801(4) 0.0254(19) Uani 1 1 d . . . . .
N1 N 0.8515(15) 0.2472(12) 0.1778(5) 0.028(2) Uani 1 1 d . . . . .
O5 O 0.2436(13) 0.3665(10) 0.3481(4) 0.027(2) Uani 1 1 d D . . . .
H5A H 0.205(17) 0.454(5) 0.363(5) 0.040 Uiso 1 1 d DR . . . .
H5B H 0.232(16) 0.312(11) 0.378(4) 0.040 Uiso 1 1 d DR . . . .
O4 O 1.0369(11) 0.3282(10) 0.2654(4) 0.026(2) Uani 1 1 d D . . . .
H4A H 1.092(18) 0.352(17) 0.233(3) 0.040 Uiso 1 1 d DR . . . .
H4B H 1.093(12) 0.349(14) 0.295(3) 0.040 Uiso 1 1 d DR . . . .
O2 O 0.2497(14) 0.3607(10) 0.1709(4) 0.031(2) Uani 1 1 d D . . . .
H2A H 0.25(2) 0.313(10) 0.139(3) 0.047 Uiso 1 1 d DR . . . .
H2B H 0.22(2) 0.450(4) 0.159(4) 0.047 Uiso 1 1 d DR . . . .
O3 O 0.244(2) 0.1999(16) 0.0773(6) 0.065(4) Uani 1 1 d D . . . .
H3A H 0.354(14) 0.17(2) 0.059(10) 0.097 Uiso 1 1 d DR . . . .
H3B H 0.21(3) 0.124(13) 0.077(11) 0.097 Uiso 1 1 d DR . . . .
N2 N 1.1760(17) -0.3751(14) 0.1135(6) 0.036(3) Uani 1 1 d D . . . .
N3 N 0.585(2) 0.1228(17) 0.0244(8) 0.056(4) Uani 1 1 d . . . . .
N4 N 0.7319(16) 0.2699(13) 0.3477(6) 0.034(3) Uani 1 1 d . . . . .
N5 N 1.0930(17) -0.3551(13) 0.3932(6) 0.037(3) Uani 1 1 d D . . . .
N6 N 1.169(2) 0.2078(15) 0.4409(6) 0.042(3) Uani 1 1 d D . . . .
N10 N 0.6995(14) 0.5892(11) 0.3874(4) 0.021(2) Uani 1 1 d . . . . .
N11 N 0.3947(13) 0.7118(10) 0.3101(4) 0.0176(19) Uani 1 1 d . . . . .
N20 N 0.7603(15) 0.7125(12) 0.2008(5) 0.024(2) Uani 1 1 d . . . . .
N21 N 0.6144(14) 0.5386(11) 0.1265(4) 0.023(2) Uani 1 1 d . . . . .
C1 C 0.9142(18) 0.1404(17) 0.1590(6) 0.031(3) Uani 1 1 d . . . . .
C2 C 1.125(2) -0.2547(17) 0.1185(6) 0.033(3) Uani 1 1 d . . . . .
C18 C 0.238(2) 0.9337(17) 0.2727(7) 0.040(3) Uani 1 1 d . U . . .
H18 H 0.165405 0.988264 0.244539 0.047 Uiso 1 1 calc R . . . .
C19 C 0.2962(18) 0.7916(15) 0.2682(6) 0.030(3) Uani 1 1 d . . . . .
H19 H 0.268032 0.748651 0.235911 0.036 Uiso 1 1 calc R . . . .
C20 C 0.758(2) 0.8107(14) 0.2402(6) 0.029(3) Uani 1 1 d . . . . .
H20 H 0.818252 0.785830 0.274773 0.035 Uiso 1 1 calc R . . . .
C21 C 0.665(2) 0.9504(16) 0.2283(7) 0.037(3) Uani 1 1 d . . . . .
H21 H 0.662367 1.019588 0.255549 0.045 Uiso 1 1 calc R . . . .
C22 C 0.582(2) 0.9877(15) 0.1796(7) 0.035(3) Uani 1 1 d . . . . .
H22 H 0.521449 1.082269 0.172103 0.042 Uiso 1 1 calc R . . . .
C23 C 0.5841(19) 0.8867(14) 0.1404(6) 0.030(3) Uani 1 1 d . . . . .
H23 H 0.524072 0.911741 0.105803 0.036 Uiso 1 1 calc R . . . .
C24 C 0.6730(17) 0.7499(14) 0.1512(6) 0.025(3) Uani 1 1 d . . . . .
C25 C 0.6803(19) 0.6424(14) 0.1090(6) 0.026(3) Uani 1 1 d . . . . .
C26 C 0.755(2) 0.6397(16) 0.0529(6) 0.033(3) Uani 1 1 d . . . . .
H26 H 0.803667 0.709558 0.040875 0.040 Uiso 1 1 calc R . . . .
C27 C 0.761(2) 0.5366(18) 0.0136(6) 0.041(4) Uani 1 1 d . . . . .
H27 H 0.812263 0.536071 -0.025094 0.049 Uiso 1 1 calc R . . . .
C28 C 0.691(2) 0.4348(17) 0.0321(7) 0.038(3) Uani 1 1 d . . . . .
H28 H 0.695036 0.362342 0.006413 0.045 Uiso 1 1 calc R . . . .
C29 C 0.6158(18) 0.4405(14) 0.0888(6) 0.028(3) Uani 1 1 d . . . . .
H29 H 0.563650 0.372855 0.101144 0.033 Uiso 1 1 calc R . . . .
C3 C 0.734(3) 0.0736(18) 0.0142(7) 0.041(4) Uani 1 1 d . . . . .
C4 C 0.7767(19) 0.1594(15) 0.3615(6) 0.029(3) Uani 1 1 d . . . . .
C5 C 1.005(2) -0.2385(16) 0.3895(6) 0.034(3) Uani 1 1 d . . . . .
C6 C 1.107(2) 0.1333(15) 0.4637(6) 0.032(3) Uani 1 1 d . . . . .
C10 C 0.7927(17) 0.5087(14) 0.4277(6) 0.026(3) Uani 1 1 d . . . . .
H10 H 0.899573 0.435648 0.416264 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7348(19) 0.5308(15) 0.4863(6) 0.028(3) Uani 1 1 d . . . . .
H11 H 0.804563 0.475764 0.514960 0.034 Uiso 1 1 calc R . . . .
C12 C 0.576(2) 0.6328(18) 0.5026(6) 0.037(4) Uani 1 1 d . . . . .
H12 H 0.533887 0.648580 0.542468 0.044 Uiso 1 1 calc R . . . .
C13 C 0.479(2) 0.7114(16) 0.4599(6) 0.031(3) Uani 1 1 d . . . . .
H13 H 0.369702 0.783042 0.470516 0.038 Uiso 1 1 calc R . . . .
C14 C 0.5388(16) 0.6870(14) 0.4011(6) 0.023(3) Uani 1 1 d . . . . .
C15 C 0.4400(16) 0.7729(14) 0.3559(6) 0.023(2) Uani 1 1 d . U . . .
C16 C 0.3863(17) 0.9172(15) 0.3586(6) 0.030(3) Uani 1 1 d . U . . .
H16 H 0.420832 0.960926 0.389289 0.036 Uiso 1 1 calc R . . . .
C17 C 0.2849(19) 0.9954(15) 0.3175(7) 0.035(3) Uani 1 1 d . U . . .
H17 H 0.246972 1.093227 0.320181 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2 3.1046(6) . ?
Au1 C1 1.987(15) . ?
Au1 C2 1.965(17) . ?
Au2 C3 1.998(19) 2_755 ?
Au2 C3 1.998(19) . ?
Au3 Au4 3.0793(6) . ?
Au3 C4 1.989(14) . ?
Au3 C5 1.964(16) . ?
Au4 C6 1.983(14) 2_756 ?
Au4 C6 1.983(14) . ?
Nd1 O1 2.490(9) . ?
Nd1 O10 2.395(10) . ?
Nd1 O11 2.394(9) . ?
Nd1 O20 2.404(8) . ?
Nd1 O21 2.406(9) . ?
Nd1 N1 2.603(11) . ?
Nd1 O4 2.457(8) . ?
Nd1 N4 2.584(12) . ?
O1 H1A 0.910(17) . ?
O1 H1B 0.913(18) . ?
O10 N10 1.320(13) . ?
O11 N11 1.308(13) . ?
O20 N20 1.303(14) . ?
O21 N21 1.320(14) . ?
N1 C1 1.121(18) . ?
O5 H5A 0.908(17) . ?
O5 H5B 0.903(17) . ?
O4 H4A 0.90(2) . ?
O4 H4B 0.906(18) . ?
O2 H2A 0.901(17) . ?
O2 H2B 0.914(18) . ?
O3 H3A 0.90(2) . ?
O3 H3B 0.90(2) . ?
N2 C2 1.17(2) . ?
N3 C3 1.13(2) . ?
N4 C4 1.120(18) . ?
N5 C5 1.176(19) . ?
N6 C6 1.142(18) . ?
N10 C10 1.332(16) . ?
N10 C14 1.356(17) . ?
N11 C19 1.374(17) . ?
N11 C15 1.368(16) . ?
N20 C20 1.364(17) . ?
N20 C24 1.368(16) . ?
N21 C25 1.379(16) . ?
N21 C29 1.339(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.38(2) . ?
C18 C17 1.36(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.41(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.34(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(19) . ?
C24 C25 1.467(18) . ?
C25 C26 1.377(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.39(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.39(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.39(2) . ?
C29 H29 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.39(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.38(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.38(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(19) . ?
C14 C15 1.458(17) . ?
C15 C16 1.400(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(19) . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Au2 97.2(4) . . ?
C2 Au1 Au2 91.3(4) . . ?
C2 Au1 C1 171.0(6) . . ?
Au1 Au2 Au1 180.0 2_755 . ?
C3 Au2 Au1 88.7(4) 2_755 2_755 ?
C3 Au2 Au1 91.3(4) . 2_755 ?
C3 Au2 Au1 88.7(4) . . ?
C3 Au2 Au1 91.3(4) 2_755 . ?
C3 Au2 C3 180.0 2_755 . ?
C4 Au3 Au4 96.6(4) . . ?
C5 Au3 Au4 86.6(4) . . ?
C5 Au3 C4 174.9(6) . . ?
Au3 Au4 Au3 180.0 . 2_756 ?
C6 Au4 Au3 92.6(4) . 2_756 ?
C6 Au4 Au3 92.6(4) 2_756 . ?
C6 Au4 Au3 87.4(4) 2_756 2_756 ?
C6 Au4 Au3 87.4(4) . . ?
C6 Au4 C6 180.0 2_756 . ?
O1 Nd1 N1 75.2(3) . . ?
O1 Nd1 N4 70.1(4) . . ?
O10 Nd1 O1 133.6(3) . . ?
O10 Nd1 O20 73.2(3) . . ?
O10 Nd1 O21 119.4(3) . . ?
O10 Nd1 N1 146.5(3) . . ?
O10 Nd1 O4 78.0(3) . . ?
O10 Nd1 N4 80.4(4) . . ?
O11 Nd1 O1 73.9(3) . . ?
O11 Nd1 O10 69.3(3) . . ?
O11 Nd1 O20 106.0(3) . . ?
O11 Nd1 O21 76.6(3) . . ?
O11 Nd1 N1 144.2(3) . . ?
O11 Nd1 O4 145.7(3) . . ?
O11 Nd1 N4 86.7(4) . . ?
O20 Nd1 O1 145.6(3) . . ?
O20 Nd1 O21 70.1(3) . . ?
O20 Nd1 N1 89.8(3) . . ?
O20 Nd1 O4 72.8(3) . . ?
O20 Nd1 N4 143.9(4) . . ?
O21 Nd1 O1 76.7(3) . . ?
O21 Nd1 N1 79.2(4) . . ?
O21 Nd1 O4 130.7(3) . . ?
O21 Nd1 N4 145.8(4) . . ?
O4 Nd1 O1 126.8(3) . . ?
O4 Nd1 N1 69.3(3) . . ?
O4 Nd1 N4 77.9(4) . . ?
N4 Nd1 N1 99.3(4) . . ?
Nd1 O1 H1A 113(10) . . ?
Nd1 O1 H1B 114(6) . . ?
H1A O1 H1B 104(4) . . ?
N10 O10 Nd1 127.2(7) . . ?
N11 O11 Nd1 122.9(7) . . ?
N20 O20 Nd1 122.5(7) . . ?
N21 O21 Nd1 122.6(7) . . ?
C1 N1 Nd1 155.9(12) . . ?
H5A O5 H5B 105(5) . . ?
Nd1 O4 H4A 108(10) . . ?
Nd1 O4 H4B 122(7) . . ?
H4A O4 H4B 104(5) . . ?
H2A O2 H2B 105(4) . . ?
H3A O3 H3B 104(5) . . ?
C4 N4 Nd1 144.2(12) . . ?
O10 N10 C10 118.2(11) . . ?
O10 N10 C14 120.0(10) . . ?
C10 N10 C14 121.8(11) . . ?
O11 N11 C19 119.3(11) . . ?
O11 N11 C15 120.5(10) . . ?
C15 N11 C19 120.1(11) . . ?
O20 N20 C20 119.5(11) . . ?
O20 N20 C24 120.3(11) . . ?
C20 N20 C24 120.2(12) . . ?
O21 N21 C25 119.3(11) . . ?
O21 N21 C29 120.2(11) . . ?
C29 N21 C25 120.4(11) . . ?
N1 C1 Au1 175.4(14) . . ?
N2 C2 Au1 175.2(13) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(13) . . ?
N11 C19 C18 120.5(13) . . ?
N11 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
N20 C20 H20 120.8 . . ?
N20 C20 C21 118.4(13) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.7(14) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(14) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(14) . . ?
C24 C23 H23 119.9 . . ?
N20 C24 C23 120.4(12) . . ?
N20 C24 C25 119.0(12) . . ?
C23 C24 C25 120.6(12) . . ?
N21 C25 C24 118.9(12) . . ?
C26 C25 N21 118.8(13) . . ?
C26 C25 C24 122.3(12) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(14) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.6(14) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.9(14) . . ?
C29 C28 H28 120.6 . . ?
N21 C29 C28 121.9(12) . . ?
N21 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
N3 C3 Au2 175.2(17) . . ?
N4 C4 Au3 172.4(13) . . ?
N5 C5 Au3 172.7(13) . . ?
N6 C6 Au4 177.5(14) . . ?
N10 C10 H10 119.7 . . ?
N10 C10 C11 120.5(13) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(13) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(13) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(14) . . ?
C14 C13 H13 119.6 . . ?
N10 C14 C13 118.3(12) . . ?
N10 C14 C15 120.4(11) . . ?
C13 C14 C15 121.1(13) . . ?
N11 C15 C14 119.5(12) . . ?
N11 C15 C16 118.8(11) . . ?
C16 C15 C14 121.7(12) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(14) . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.2(14) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?

_olex2_date_sample_completion    2021-05-15
_olex2_date_sample_data_collection 2021-05-15
_olex2_date_sample_submission    2021-05-15
_olex2_exptl_crystal_mounting_method '150 um MiTiGen Micromount'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8841(10)
2 0.1159(10)

####################################################################### 
# 
# 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_2575SmTb_5Water
_database_code_depnum_ccdc_archive 'CCDC 2223504'
loop_
_audit_author_name
_audit_author_address
'Matthew L. Brown'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW01_2575SmTb_5Water     
;
PROBLEM: The difference between the given and expected weight for
RESPONSE: Pretty sure this is a rounding error
;
_vrf_PLAT420_2575SmTb_5Water     
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3B      .     Please Check 
RESPONSE: This is correct, 
this explains why this water leaves at 35 C (by TGA):
it is barely bound to the rest of the structure. 
;
_vrf_PLAT041_2575SmTb_5Water     
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: Pretty sure this is a rounding error
;
_vrf_PLAT042_2575SmTb_5Water     
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check 
RESPONSE: Pretty sure this is a rounding error
;
# end Validation Reply Form
_audit_creation_date             2022-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
''
dleznoff@sfu.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Au3 N10 O6 Sm0.78 Tb0.22, 3(H2 O)'
_chemical_formula_sum            'C26 H26 Au3 N10 O9 Sm0.79 Tb0.22'
_chemical_formula_weight         1365.66
_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'
Sm Sm -0.1638 3.4418 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8884(8)
_cell_length_b                   10.2453(10)
_cell_length_c                   23.058(2)
_cell_angle_alpha                89.150(2)
_cell_angle_beta                 85.419(2)
_cell_angle_gamma                70.588(2)
_cell_volume                     1751.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.210
_cell_measurement_theta_min      2.276
_shelx_estimated_absorpt_T_max   0.598
_shelx_estimated_absorpt_T_min   0.234
_exptl_absorpt_coefficient_mu    14.310
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0851 before and 0.0391 after correction. 
The Ratio of minimum to maximum transmission is 0.7034. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1247
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Slow evaporation from water'
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27111
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.343
_diffrn_reflns_theta_min         1.772
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6910
_reflns_number_total             8772
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009) and 
ShelxLE (Hübschle et al., 2011)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8772
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.014
_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)+(0.0121P)²+3.1360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0472
_refine_special_details          ?
_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
 O1-H1A = O1-H1B = O2-H2B = O2-H2A
 0.9 with sigma of 0.02
 O3-H3A = O3-H3B = O4-H4A = O4-H4B
 0.9 with sigma of 0.02
 O5-H5A = O5-H5B
 0.9 with sigma of 0.02
 H1A-O5
 1.84 with sigma of 0.02
 H1B-O2
 1.86 with sigma of 0.02
 H2A-O3
 1.85 with sigma of 0.02
 H2B-N2_$1
 1.99 with sigma of 0.02
 H4B-O5_$2
 1.83 with sigma of 0.02
 H5A-N5_$1
 1.97 with sigma of 0.02
 H5B-N6_$3
 1.91 with sigma of 0.02
 H1A-H1B
 1.44 with sigma of 0.04
 H2A-H2B
 1.44 with sigma of 0.04
 H3A-H3B
 1.42 with sigma of 0.04
 H4A-H4B
 1.42 with sigma of 0.04
 H5A-H5B
 1.43 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Sm1) = Uanis(Tb1)
4. Others
 Sof(Tb1)=1-FVAR(1)
 Sof(Sm1)=FVAR(1)
 Sof(Au2B)=0.5*(1-FVAR(3))
 Sof(Au2A)=0.5*FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
 C27(H27), C28(H28), C29(H29), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
  C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.7133(7) 0.4360(5) 0.2589(2) 0.0099(3) Uani 0.784(17) 1 d . . . A 1
Tb1 Tb 0.712(3) 0.4241(16) 0.2603(9) 0.0099(3) Uani 0.216(17) 1 d . . . A 2
Au1 Au 1.02404(3) -0.05171(2) 0.13213(2) 0.01739(6) Uani 1 1 d . . . . .
Au2A Au 1.000000 0.000000 0.000000 0.0218(2) Uani 0.955(3) 2 d S T P B 1
Au2B Au 0.898(4) 0.0334(16) 0.0113(6) 0.026(4) Uiso 0.0227(17) 1 d . . . B 2
Au3 Au 0.88401(3) -0.03663(2) 0.37890(2) 0.01816(6) Uani 1 1 d . . . . .
Au4 Au 1.000000 0.000000 0.500000 0.01694(7) Uani 1 2 d S T P . .
O1 O 0.4984(5) 0.3093(4) 0.25446(15) 0.0156(8) Uani 1 1 d D . . . .
H1A H 0.425(5) 0.323(5) 0.2875(12) 0.023 Uiso 1 1 d DR . . . .
H1B H 0.424(5) 0.333(5) 0.2254(14) 0.023 Uiso 1 1 d DR . . . .
O10 O 0.7695(4) 0.5715(4) 0.33140(14) 0.0147(8) Uani 1 1 d . . . . .
O11 O 0.4377(5) 0.5773(4) 0.30622(15) 0.0161(8) Uani 1 1 d . . . . .
O20 O 0.8510(5) 0.5821(4) 0.20999(14) 0.0170(8) Uani 1 1 d . . . . .
O21 O 0.5417(5) 0.5393(4) 0.18082(14) 0.0165(8) Uani 1 1 d . . . . .
N1 N 0.8480(6) 0.2526(5) 0.17859(19) 0.0212(10) Uani 1 1 d . . . . .
O5 O 0.2442(5) 0.3696(4) 0.34792(15) 0.0187(8) Uani 1 1 d D . . . .
H5A H 0.207(7) 0.456(2) 0.362(2) 0.028 Uiso 1 1 d DR . . . .
H5B H 0.244(6) 0.315(4) 0.3790(15) 0.028 Uiso 1 1 d DR . . . .
O4 O 1.0351(5) 0.3275(4) 0.26546(15) 0.0182(8) Uani 1 1 d D . . . .
H4A H 1.092(6) 0.343(6) 0.2323(12) 0.027 Uiso 1 1 d DR . . . .
H4B H 1.094(6) 0.346(6) 0.2944(14) 0.027 Uiso 1 1 d DR . . . .
O2 O 0.2516(5) 0.3601(4) 0.17049(16) 0.0232(9) Uani 1 1 d D . . . .
H2A H 0.243(8) 0.307(4) 0.1420(15) 0.035 Uiso 1 1 d DR . . . .
H2B H 0.217(8) 0.447(3) 0.155(2) 0.035 Uiso 1 1 d DR . . . .
O3 O 0.2344(7) 0.2073(5) 0.0773(2) 0.0439(13) Uani 1 1 d D . . . .
H3A H 0.345(5) 0.167(6) 0.060(3) 0.066 Uiso 1 1 d DR . . . .
H3B H 0.178(8) 0.146(5) 0.081(3) 0.066 Uiso 1 1 d DR . . . .
N2 N 1.1767(6) -0.3724(5) 0.1130(2) 0.0258(11) Uani 1 1 d D . . . .
N3 N 0.5808(8) 0.1214(6) 0.0241(3) 0.0457(16) Uani 1 1 d . . . . .
N4 N 0.7312(6) 0.2752(5) 0.3458(2) 0.0218(11) Uani 1 1 d . . . . .
N5 N 1.0902(6) -0.3529(5) 0.3937(2) 0.0231(11) Uani 1 1 d D . . . .
N6 N 1.1735(7) 0.2085(5) 0.4408(2) 0.0257(11) Uani 1 1 d D . . . .
N10 N 0.7009(6) 0.5863(4) 0.38629(17) 0.0138(9) Uani 1 1 d . . . . .
N11 N 0.3941(5) 0.7142(4) 0.30914(17) 0.0138(9) Uani 1 1 d . . . . .
N20 N 0.7586(6) 0.7141(4) 0.20083(17) 0.0139(9) Uani 1 1 d . . . . .
N21 N 0.6156(6) 0.5381(4) 0.12657(17) 0.0139(9) Uani 1 1 d . . . . .
C1 C 0.9169(7) 0.1436(6) 0.1585(2) 0.0187(12) Uani 1 1 d . . . . .
C2 C 1.1262(8) -0.2548(6) 0.1178(2) 0.0219(13) Uani 1 1 d . . . . .
C18 C 0.2395(7) 0.9327(6) 0.2711(2) 0.0222(13) Uani 1 1 d . . . . .
H18 H 0.169938 0.986647 0.241977 0.027 Uiso 1 1 calc R . . . .
C19 C 0.2966(6) 0.7900(6) 0.2674(2) 0.0163(12) Uani 1 1 d . . . . .
H19 H 0.267343 0.745491 0.235749 0.020 Uiso 1 1 calc R . . . .
C20 C 0.7587(7) 0.8121(6) 0.2401(2) 0.0196(12) Uani 1 1 d . . . . .
H20 H 0.819939 0.785780 0.274454 0.024 Uiso 1 1 calc R . . . .
C21 C 0.6694(8) 0.9494(6) 0.2297(2) 0.0239(13) Uani 1 1 d . . . . .
H21 H 0.669486 1.017491 0.257192 0.029 Uiso 1 1 calc R . . . .
C22 C 0.5798(8) 0.9904(6) 0.1800(2) 0.0241(13) Uani 1 1 d . . . . .
H22 H 0.518769 1.085335 0.172874 0.029 Uiso 1 1 calc R . . . .
C23 C 0.5820(7) 0.8883(6) 0.1410(2) 0.0210(12) Uani 1 1 d . . . . .
H23 H 0.520928 0.913668 0.106550 0.025 Uiso 1 1 calc R . . . .
C24 C 0.6716(7) 0.7498(5) 0.1513(2) 0.0152(11) Uani 1 1 d . . . . .
C25 C 0.6834(7) 0.6389(5) 0.1097(2) 0.0161(11) Uani 1 1 d . . . . .
C26 C 0.7548(7) 0.6400(6) 0.0528(2) 0.0192(12) Uani 1 1 d . . . . .
H26 H 0.800867 0.711438 0.040500 0.023 Uiso 1 1 calc R . . . .
C27 C 0.7591(8) 0.5371(6) 0.0138(2) 0.0242(13) Uani 1 1 d . . . . .
H27 H 0.809290 0.536394 -0.025065 0.029 Uiso 1 1 calc R . . . .
C28 C 0.6893(8) 0.4359(6) 0.0325(2) 0.0229(13) Uani 1 1 d . . . . .
H28 H 0.690396 0.364879 0.006316 0.028 Uiso 1 1 calc R . . . .
C29 C 0.6179(7) 0.4369(5) 0.0890(2) 0.0170(12) Uani 1 1 d . . . . .
H29 H 0.570256 0.366567 0.101719 0.020 Uiso 1 1 calc R . . . .
C3 C 0.7337(9) 0.0743(6) 0.0146(3) 0.0300(15) Uani 1 1 d . . . . .
C4 C 0.7773(7) 0.1626(6) 0.3609(2) 0.0201(12) Uani 1 1 d . . . . .
C5 C 1.0072(7) -0.2381(6) 0.3887(2) 0.0194(12) Uani 1 1 d . . . . .
C6 C 1.1092(7) 0.1348(6) 0.4631(2) 0.0203(12) Uani 1 1 d . . . . .
C10 C 0.7977(7) 0.5060(6) 0.4271(2) 0.0177(12) Uani 1 1 d . . . . .
H10 H 0.906848 0.433939 0.415611 0.021 Uiso 1 1 calc R . . . .
C11 C 0.7395(8) 0.5275(6) 0.4853(2) 0.0213(13) Uani 1 1 d . . . . .
H11 H 0.808305 0.471128 0.513977 0.026 Uiso 1 1 calc R . . . .
C12 C 0.5794(8) 0.6327(6) 0.5015(2) 0.0231(13) Uani 1 1 d . . . . .
H12 H 0.539212 0.650636 0.541478 0.028 Uiso 1 1 calc R . . . .
C13 C 0.4788(7) 0.7109(6) 0.4590(2) 0.0217(13) Uani 1 1 d . . . . .
H13 H 0.367412 0.781373 0.469613 0.026 Uiso 1 1 calc R . . . .
C14 C 0.5411(7) 0.6863(5) 0.4005(2) 0.0147(11) Uani 1 1 d . . . . .
C15 C 0.4419(7) 0.7747(5) 0.3544(2) 0.0168(11) Uani 1 1 d . . . . .
C16 C 0.3854(7) 0.9164(6) 0.3588(2) 0.0210(12) Uani 1 1 d . . . . .
H16 H 0.416474 0.959050 0.390695 0.025 Uiso 1 1 calc R . . . .
C17 C 0.2837(7) 0.9973(6) 0.3173(2) 0.0223(13) Uani 1 1 d . . . . .
H17 H 0.244761 1.095415 0.320283 0.027 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.463(6) . ?
Sm1 O10 2.348(7) . ?
Sm1 O11 2.365(6) . ?
Sm1 O20 2.351(6) . ?
Sm1 O21 2.361(6) . ?
Sm1 N1 2.559(7) . ?
Sm1 O4 2.425(6) . ?
Sm1 N4 2.557(7) . ?
Tb1 O1 2.365(19) . ?
Tb1 O10 2.41(2) . ?
Tb1 O11 2.385(19) . ?
Tb1 O20 2.468(17) . ?
Tb1 O21 2.414(19) . ?
Tb1 N1 2.51(2) . ?
Tb1 O4 2.422(19) . ?
Tb1 N4 2.458(18) . ?
Au1 Au2A 3.0945(4) . ?
Au1 Au2B 3.329(15) 2_755 ?
Au1 Au2B 3.052(12) . ?
Au1 C1 1.979(6) . ?
Au1 C2 1.988(6) . ?
Au2A C3 1.984(7) . ?
Au2A C3 1.984(7) 2_755 ?
Au2B Au2B 1.58(5) 2_755 ?
Au2B N3 2.35(3) . ?
Au2B C3 1.22(3) . ?
Au3 Au4 3.0728(3) . ?
Au3 C4 1.984(6) . ?
Au3 C5 1.986(6) . ?
Au4 C6 2.003(6) 2_756 ?
Au4 C6 2.003(6) . ?
O1 H1A 0.901(14) . ?
O1 H1B 0.902(14) . ?
O10 N10 1.326(5) . ?
O11 N11 1.330(5) . ?
O20 N20 1.329(5) . ?
O21 N21 1.336(5) . ?
N1 C1 1.153(7) . ?
O5 H5A 0.893(15) . ?
O5 H5B 0.903(16) . ?
O4 H4A 0.896(19) . ?
O4 H4B 0.901(14) . ?
O2 H2A 0.881(14) . ?
O2 H2B 0.920(15) . ?
O3 H3A 0.90(2) . ?
O3 H3B 0.885(19) . ?
N2 C2 1.140(7) . ?
N3 C3 1.144(8) . ?
N4 C4 1.146(7) . ?
N5 C5 1.150(7) . ?
N6 C6 1.137(6) . ?
N10 C10 1.349(6) . ?
N10 C14 1.353(6) . ?
N11 C19 1.348(6) . ?
N11 C15 1.360(6) . ?
N20 C20 1.362(6) . ?
N20 C24 1.361(6) . ?
N21 C25 1.351(6) . ?
N21 C29 1.355(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(7) . ?
C18 C17 1.390(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.375(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(7) . ?
C24 C25 1.472(7) . ?
C25 C26 1.388(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(7) . ?
C29 H29 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.381(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(7) . ?
C14 C15 1.482(7) . ?
C15 C16 1.372(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(7) . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 N1 74.3(2) . . ?
O1 Sm1 N4 69.04(18) . . ?
O10 Sm1 O1 133.2(3) . . ?
O10 Sm1 O11 70.11(19) . . ?
O10 Sm1 O20 74.08(19) . . ?
O10 Sm1 O21 121.1(2) . . ?
O10 Sm1 N1 146.8(3) . . ?
O10 Sm1 O4 78.2(2) . . ?
O10 Sm1 N4 80.0(2) . . ?
O11 Sm1 O1 73.40(19) . . ?
O11 Sm1 N1 143.1(3) . . ?
O11 Sm1 O4 146.1(3) . . ?
O11 Sm1 N4 85.9(2) . . ?
O20 Sm1 O1 146.3(3) . . ?
O20 Sm1 O11 107.7(2) . . ?
O20 Sm1 O21 71.50(18) . . ?
O20 Sm1 N1 89.9(2) . . ?
O20 Sm1 O4 73.8(2) . . ?
O20 Sm1 N4 144.0(3) . . ?
O21 Sm1 O1 76.3(2) . . ?
O21 Sm1 O11 76.9(2) . . ?
O21 Sm1 N1 78.6(2) . . ?
O21 Sm1 O4 132.1(3) . . ?
O21 Sm1 N4 144.4(3) . . ?
O4 Sm1 O1 124.6(2) . . ?
O4 Sm1 N1 69.34(19) . . ?
O4 Sm1 N4 76.7(2) . . ?
N4 Sm1 N1 98.8(2) . . ?
O1 Tb1 O10 135.1(8) . . ?
O1 Tb1 O11 74.8(6) . . ?
O1 Tb1 O20 144.8(9) . . ?
O1 Tb1 O21 77.2(6) . . ?
O1 Tb1 N1 76.8(6) . . ?
O1 Tb1 O4 129.3(7) . . ?
O1 Tb1 N4 72.3(5) . . ?
O10 Tb1 O20 70.9(5) . . ?
O10 Tb1 N1 145.4(9) . . ?
O10 Tb1 O4 77.0(6) . . ?
O10 Tb1 N4 80.8(6) . . ?
O11 Tb1 O10 68.7(5) . . ?
O11 Tb1 O20 103.4(6) . . ?
O11 Tb1 O21 75.5(5) . . ?
O11 Tb1 N1 145.0(9) . . ?
O11 Tb1 O4 144.7(9) . . ?
O11 Tb1 N4 87.7(6) . . ?
O20 Tb1 N1 88.3(6) . . ?
O21 Tb1 O10 116.3(6) . . ?
O21 Tb1 O20 68.6(5) . . ?
O21 Tb1 N1 78.6(6) . . ?
O21 Tb1 O4 129.6(8) . . ?
O21 Tb1 N4 148.1(9) . . ?
O4 Tb1 O20 71.8(5) . . ?
O4 Tb1 N1 70.2(5) . . ?
O4 Tb1 N4 78.7(6) . . ?
N4 Tb1 O20 142.7(9) . . ?
N4 Tb1 N1 102.8(6) . . ?
Au2A Au1 Au2B 13.5(4) . 2_755 ?
C1 Au1 Au2A 97.49(15) . . ?
C1 Au1 Au2B 89.5(4) . . ?
C1 Au1 Au2B 104.5(3) . 2_755 ?
C1 Au1 C2 171.6(2) . . ?
C2 Au1 Au2A 90.67(15) . . ?
C2 Au1 Au2B 83.9(3) . 2_755 ?
C2 Au1 Au2B 98.0(4) . . ?
Au1 Au2A Au1 180.0 . 2_755 ?
C3 Au2A Au1 88.41(17) 2_755 2_755 ?
C3 Au2A Au1 91.59(17) . 2_755 ?
C3 Au2A Au1 88.41(17) . . ?
C3 Au2A Au1 91.59(17) 2_755 . ?
C3 Au2A C3 180.0 . 2_755 ?
Au1 Au2B Au1 151.8(9) . 2_755 ?
Au2B Au2B Au1 85.7(10) 2_755 . ?
Au2B Au2B N3 167.3(11) 2_755 . ?
N3 Au2B Au1 102.5(5) . 2_755 ?
N3 Au2B Au1 105.6(7) . . ?
C3 Au2B Au1 99.2(7) . 2_755 ?
C3 Au2B Au1 108.7(10) . . ?
C3 Au2B Au2B 163.2(15) . 2_755 ?
C3 Au2B N3 4.2(5) . . ?
C4 Au3 Au4 97.40(15) . . ?
C4 Au3 C5 173.7(2) . . ?
C5 Au3 Au4 86.35(15) . . ?
Au3 Au4 Au3 180.0 . 2_756 ?
C6 Au4 Au3 86.68(15) . . ?
C6 Au4 Au3 86.68(15) 2_756 2_756 ?
C6 Au4 Au3 93.32(15) 2_756 . ?
C6 Au4 Au3 93.32(15) . 2_756 ?
C6 Au4 C6 180.0 2_756 . ?
Sm1 O1 H1A 110(3) . . ?
Sm1 O1 H1B 116(3) . . ?
Tb1 O1 H1A 110(3) . . ?
Tb1 O1 H1B 118(3) . . ?
H1A O1 H1B 105(3) . . ?
N10 O10 Sm1 126.7(3) . . ?
N10 O10 Tb1 124.6(5) . . ?
N11 O11 Sm1 121.8(3) . . ?
N11 O11 Tb1 124.8(5) . . ?
N20 O20 Sm1 121.2(3) . . ?
N20 O20 Tb1 122.4(5) . . ?
N21 O21 Sm1 122.5(3) . . ?
N21 O21 Tb1 123.0(5) . . ?
C1 N1 Sm1 157.4(4) . . ?
C1 N1 Tb1 155.0(6) . . ?
H5A O5 H5B 106(3) . . ?
Sm1 O4 H4A 108(3) . . ?
Sm1 O4 H4B 123(3) . . ?
Tb1 O4 H4A 110(3) . . ?
Tb1 O4 H4B 124(3) . . ?
H4A O4 H4B 106(3) . . ?
H2A O2 H2B 104(3) . . ?
H3A O3 H3B 109(4) . . ?
C3 N3 Au2B 4.5(5) . . ?
C4 N4 Sm1 145.5(4) . . ?
C4 N4 Tb1 144.0(6) . . ?
O10 N10 C10 118.8(4) . . ?
O10 N10 C14 119.4(4) . . ?
C10 N10 C14 121.7(4) . . ?
O11 N11 C19 118.1(4) . . ?
O11 N11 C15 120.2(4) . . ?
C19 N11 C15 121.7(5) . . ?
O20 N20 C20 119.3(4) . . ?
O20 N20 C24 119.5(4) . . ?
C24 N20 C20 121.1(5) . . ?
O21 N21 C25 119.6(4) . . ?
O21 N21 C29 119.2(4) . . ?
C25 N21 C29 121.2(4) . . ?
N1 C1 Au1 173.5(5) . . ?
N2 C2 Au1 174.9(5) . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 119.9(5) . . ?
C17 C18 H18 120.0 . . ?
N11 C19 C18 119.7(5) . . ?
N11 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
N20 C20 H20 120.2 . . ?
N20 C20 C21 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(5) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 121.1 . . ?
C21 C22 C23 117.7(5) . . ?
C23 C22 H22 121.1 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(5) . . ?
C24 C23 H23 119.4 . . ?
N20 C24 C23 119.1(5) . . ?
N20 C24 C25 118.1(4) . . ?
C23 C24 C25 122.7(5) . . ?
N21 C25 C24 119.3(4) . . ?
N21 C25 C26 119.5(5) . . ?
C26 C25 C24 121.1(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(5) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.7(5) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
N21 C29 C28 120.1(5) . . ?
N21 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
N3 C3 Au2A 177.4(6) . . ?
N3 C3 Au2B 171.3(10) . . ?
N4 C4 Au3 172.4(5) . . ?
N5 C5 Au3 175.0(5) . . ?
N6 C6 Au4 177.9(5) . . ?
N10 C10 H10 119.7 . . ?
N10 C10 C11 120.5(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(5) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
N10 C14 C13 119.1(5) . . ?
N10 C14 C15 119.8(4) . . ?
C13 C14 C15 121.0(5) . . ?
N11 C15 C14 119.2(5) . . ?
N11 C15 C16 119.4(5) . . ?
C16 C15 C14 121.2(5) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C18 C17 H17 120.6 . . ?
C16 C17 C18 118.7(5) . . ?
C16 C17 H17 120.6 . . ?

_olex2_date_sample_completion    2018-08-20
_olex2_date_sample_data_collection 2018-08-20
_olex2_date_sample_submission    2018-08-20
_olex2_exptl_crystal_mounting_method 
'Parabar oil with MiTiGen Duel-thickeness MicroMounts'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SmEW
_database_code_depnum_ccdc_archive 'CCDC 2223513'
loop_
_audit_author_name
_audit_author_address
'Matthew L. Brown'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C52 H40 Au6 N20 O12 Sm2), 2(C2 H6 O)'
_chemical_formula_sum            'C30 H32 Au3 N10 O8 Sm'
_chemical_formula_weight         1401.90
_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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.9102(9)
_cell_length_b                   18.2189(15)
_cell_length_c                   19.7594(18)
_cell_angle_alpha                90
_cell_angle_beta                 100.364(3)
_cell_angle_gamma                90
_cell_volume                     3863.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8648
_cell_measurement_temperature    230
_cell_measurement_theta_max      41.161
_cell_measurement_theta_min      2.469
_shelx_estimated_absorpt_T_max   0.110
_shelx_estimated_absorpt_T_min   0.040
_exptl_absorpt_coefficient_mu    12.913
_exptl_absorpt_correction_T_max  0.7481
_exptl_absorpt_correction_T_min  0.4256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1301 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.5689.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2580
_exptl_crystal_recrystallization_method 'Crystallized from 1:1 EtOH:H2O'
_exptl_crystal_size_max          0.704
_exptl_crystal_size_mid          0.363
_exptl_crystal_size_min          0.306
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            54271
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.249
_diffrn_reflns_theta_min         2.202
_diffrn_ambient_temperature      230
_diffrn_detector                 'Bruker CMOS PHOTON II area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 Mo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  
'horizontally mounted graphite crystal (Triumph Monochromator, parallel)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10004
_reflns_number_total             12158
_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 V8.40A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.979
_refine_diff_density_min         -1.720
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.000571(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         12158
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+5.7455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H1A-H1B
 1.31 with sigma of 0.02
 O1-H1A = O1-H1B
 0.82 with sigma of 0.02
 O2-H1A
 1.87 with sigma of 0.02
 H1B-N2_$1
 1.93 with sigma of 0.02
 C21-C22
 1.54 with sigma of 0.02
 H2-N3
 3.6 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C12(H12), C16(H16), C17(H17), C18(H18), C19(H19)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
3.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.14899(2) 0.66054(2) 0.52932(2) 0.02760(2) Uani 1 1 d . . . . .
O1 O 0.41386(16) 0.65295(8) 0.80483(9) 0.0286(3) Uani 1 1 d D . . . .
H1A H 0.3421(14) 0.6529(17) 0.8111(18) 0.043 Uiso 1 1 d DR . . . .
H1B H 0.447(3) 0.6870(14) 0.8304(14) 0.043 Uiso 1 1 d DR . . . .
N1 N 0.32498(19) 0.59650(12) 0.65781(10) 0.0328(4) Uani 1 1 d . . . . .
Sm1 Sm 0.500000 0.55161(2) 0.750000 0.01520(2) Uani 1 2 d S T P . .
C1 C 0.2569(2) 0.61951(12) 0.61160(11) 0.0286(4) Uani 1 1 d . . . . .
Au2 Au 0.000000 0.500000 0.500000 0.04130(4) Uani 1 2 d S T P . .
O2 O 0.1708(3) 0.6496(2) 0.8106(3) 0.1003(14) Uani 1 1 d D . . . .
H2 H 0.124575 0.619757 0.786612 0.150 Uiso 1 1 calc DGR . . . .
N2 N 0.0046(3) 0.73828(14) 0.39852(12) 0.0448(5) Uani 1 1 d D . . . .
C3 C -0.0364(3) 0.5044(2) 0.59472(19) 0.0531(8) Uani 1 1 d . . . . .
N3 N -0.0594(3) 0.5098(3) 0.64880(19) 0.0771(11) Uani 1 1 d D . . . .
C2 C 0.0539(2) 0.70828(13) 0.44629(12) 0.0335(4) Uani 1 1 d . . . . .
N10 N 0.29791(14) 0.44366(9) 0.79933(9) 0.0213(3) Uani 1 1 d . . . . .
C10 C 0.20153(19) 0.43041(15) 0.74837(12) 0.0314(4) Uani 1 1 d . . . . .
H10 H 0.167398 0.468934 0.719331 0.038 Uiso 1 1 calc R . . . .
O10 O 0.34156(13) 0.51160(8) 0.80871(8) 0.0230(2) Uani 1 1 d . . . . .
N11 N 0.56144(15) 0.43365(9) 0.88292(8) 0.0221(3) Uani 1 1 d . . . . .
O11 O 0.57134(13) 0.44416(8) 0.81822(7) 0.0233(2) Uani 1 1 d . . . . .
C11 C 0.1519(2) 0.36075(18) 0.73814(15) 0.0416(6) Uani 1 1 d . . . . .
H11 H 0.086024 0.351436 0.701458 0.050 Uiso 1 1 calc R . . . .
C14 C 0.34941(18) 0.38957(11) 0.84245(10) 0.0234(3) Uani 1 1 d . . . . .
C13 C 0.2983(3) 0.31979(13) 0.83470(15) 0.0362(5) Uani 1 1 d . . . . .
H13 H 0.330906 0.282298 0.865409 0.043 Uiso 1 1 calc R . . . .
C12 C 0.1998(3) 0.30504(16) 0.78210(16) 0.0445(6) Uani 1 1 d . . . . .
H12 H 0.165848 0.257550 0.776384 0.053 Uiso 1 1 calc R . . . .
C16 C 0.4463(2) 0.39222(14) 0.96673(12) 0.0338(5) Uani 1 1 d . . . . .
H16 H 0.372442 0.372936 0.977827 0.041 Uiso 1 1 calc R . . . .
C17 C 0.5476(3) 0.40524(16) 1.01848(12) 0.0413(6) Uani 1 1 d . . . . .
H17 H 0.542856 0.395562 1.064669 0.050 Uiso 1 1 calc R . . . .
C18 C 0.6542(3) 0.43231(16) 1.00128(13) 0.0414(6) Uani 1 1 d . . . . .
H18 H 0.723518 0.441828 1.035896 0.050 Uiso 1 1 calc R . . . .
C19 C 0.6612(2) 0.44591(13) 0.93321(12) 0.0318(4) Uani 1 1 d . . . . .
H19 H 0.735683 0.463778 0.921791 0.038 Uiso 1 1 calc R . . . .
C21 C 0.0993(5) 0.6985(4) 0.8403(4) 0.128(3) Uani 1 1 d D . . . .
H21A H 0.065589 0.734999 0.805432 0.154 Uiso 1 1 calc R . . . .
H21B H 0.028405 0.671487 0.852092 0.154 Uiso 1 1 calc R . . . .
C22 C 0.1552(6) 0.7350(4) 0.8972(4) 0.130(3) Uani 1 1 d D . . . .
H22A H 0.099157 0.772435 0.908776 0.194 Uiso 1 1 calc GR . . . .
H22B H 0.230922 0.757981 0.888296 0.194 Uiso 1 1 calc GR . . . .
H22C H 0.175429 0.700850 0.935157 0.194 Uiso 1 1 calc GR . . . .
C15 C 0.45269(19) 0.40736(11) 0.89867(10) 0.0234(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.975(2) . ?
Au1 Au2 3.3457(2) . ?
Au1 C2 1.978(2) . ?
O1 H1A 0.815(14) . ?
O1 H1B 0.838(13) . ?
O1 Sm1 2.4150(15) . ?
N1 Sm1 2.5262(18) . ?
N1 C1 1.148(3) . ?
Sm1 O10 2.3636(14) . ?
Sm1 O10 2.3636(14) 2_656 ?
Sm1 O11 2.4245(14) . ?
Sm1 O11 2.4245(14) 2_656 ?
Au2 C3 1.984(4) 5_566 ?
Au2 C3 1.984(4) . ?
O2 H2 0.8300 . ?
O2 C21 1.383(5) . ?
N2 C2 1.139(3) . ?
C3 N3 1.145(5) . ?
N10 C10 1.341(3) . ?
N10 O10 1.327(2) . ?
N10 C14 1.357(3) . ?
C10 H10 0.9400 . ?
C10 C11 1.380(4) . ?
N11 O11 1.316(2) . ?
N11 C19 1.354(3) . ?
N11 C15 1.366(3) . ?
C11 H11 0.9400 . ?
C11 C12 1.376(5) . ?
C14 C13 1.386(3) . ?
C14 C15 1.469(3) . ?
C13 H13 0.9400 . ?
C13 C12 1.380(4) . ?
C12 H12 0.9400 . ?
C16 H16 0.9400 . ?
C16 C17 1.385(4) . ?
C16 C15 1.387(3) . ?
C17 H17 0.9400 . ?
C17 C18 1.362(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.383(3) . ?
C19 H19 0.9400 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C22 1.352(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?

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 90.61(7) . . ?
C1 Au1 C2 174.55(10) . . ?
C2 Au1 Au2 94.29(7) . . ?
H1A O1 H1B 103(2) . . ?
Sm1 O1 H1A 122(2) . . ?
Sm1 O1 H1B 133(2) . . ?
C1 N1 Sm1 171.5(2) . . ?
O1 Sm1 O1 80.28(8) 2_656 . ?
O1 Sm1 N1 74.55(7) . 2_656 ?
O1 Sm1 N1 76.78(6) 2_656 2_656 ?
O1 Sm1 N1 76.78(6) . . ?
O1 Sm1 N1 74.55(7) 2_656 . ?
O1 Sm1 O11 118.67(6) . . ?
O1 Sm1 O11 139.01(5) 2_656 . ?
O1 Sm1 O11 118.67(6) 2_656 2_656 ?
O1 Sm1 O11 139.01(5) . 2_656 ?
N1 Sm1 N1 142.22(10) . 2_656 ?
O10 Sm1 O1 68.75(5) . . ?
O10 Sm1 O1 146.51(5) 2_656 . ?
O10 Sm1 O1 146.51(5) . 2_656 ?
O10 Sm1 O1 68.75(5) 2_656 2_656 ?
O10 Sm1 N1 85.93(6) . . ?
O10 Sm1 N1 105.70(6) . 2_656 ?
O10 Sm1 N1 85.93(6) 2_656 2_656 ?
O10 Sm1 N1 105.70(6) 2_656 . ?
O10 Sm1 O10 144.07(7) 2_656 . ?
O10 Sm1 O11 80.44(5) . 2_656 ?
O10 Sm1 O11 70.61(5) 2_656 2_656 ?
O10 Sm1 O11 70.61(5) . . ?
O10 Sm1 O11 80.44(5) 2_656 . ?
O11 Sm1 N1 74.63(6) . 2_656 ?
O11 Sm1 N1 141.98(6) . . ?
O11 Sm1 N1 74.64(6) 2_656 . ?
O11 Sm1 N1 141.98(6) 2_656 2_656 ?
O11 Sm1 O11 72.30(7) . 2_656 ?
N1 C1 Au1 176.3(2) . . ?
Au1 Au2 Au1 180.0 5_566 . ?
C3 Au2 Au1 88.54(11) . . ?
C3 Au2 Au1 91.46(11) . 5_566 ?
C3 Au2 Au1 91.46(11) 5_566 . ?
C3 Au2 Au1 88.54(11) 5_566 5_566 ?
C3 Au2 C3 180.0 5_566 . ?
C21 O2 H2 109.5 . . ?
N3 C3 Au2 177.2(4) . . ?
N2 C2 Au1 176.2(3) . . ?
C10 N10 C14 121.42(19) . . ?
O10 N10 C10 119.08(18) . . ?
O10 N10 C14 119.48(16) . . ?
N10 C10 H10 119.7 . . ?
N10 C10 C11 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
N10 O10 Sm1 119.66(11) . . ?
O11 N11 C19 119.56(18) . . ?
O11 N11 C15 119.91(16) . . ?
C19 N11 C15 120.47(18) . . ?
N11 O11 Sm1 125.69(11) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
N10 C14 C13 119.0(2) . . ?
N10 C14 C15 119.29(17) . . ?
C13 C14 C15 121.7(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C11 C12 C13 119.2(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.8(2) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
N11 C19 C18 120.4(2) . . ?
N11 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
O2 C21 H21A 107.9 . . ?
O2 C21 H21B 107.9 . . ?
H21A C21 H21B 107.2 . . ?
C22 C21 O2 117.7(5) . . ?
C22 C21 H21A 107.9 . . ?
C22 C21 H21B 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N11 C15 C14 118.98(17) . . ?
N11 C15 C16 119.21(19) . . ?
C16 C15 C14 121.57(19) . . ?

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
N10 C10 C11 C12 2.0(4) . . . . ?
N10 C14 C13 C12 2.6(4) . . . . ?
N10 C14 C15 N11 -62.2(3) . . . . ?
N10 C14 C15 C16 123.5(2) . . . . ?
C10 N10 O10 Sm1 -89.28(19) . . . . ?
C10 N10 C14 C13 -2.1(3) . . . . ?
C10 N10 C14 C15 -178.33(19) . . . . ?
C10 C11 C12 C13 -1.4(4) . . . . ?
O10 N10 C10 C11 -178.5(2) . . . . ?
O10 N10 C14 C13 176.21(19) . . . . ?
O10 N10 C14 C15 -0.1(3) . . . . ?
O11 N11 C19 C18 -177.3(2) . . . . ?
O11 N11 C15 C14 1.5(3) . . . . ?
O11 N11 C15 C16 175.98(19) . . . . ?
C14 N10 C10 C11 -0.2(3) . . . . ?
C14 N10 O10 Sm1 92.41(18) . . . . ?
C14 C13 C12 C11 -0.9(4) . . . . ?
C13 C14 C15 N11 121.6(2) . . . . ?
C13 C14 C15 C16 -52.7(3) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C17 C16 C15 N11 1.6(4) . . . . ?
C17 C16 C15 C14 176.0(2) . . . . ?
C17 C18 C19 N11 1.1(4) . . . . ?
C19 N11 O11 Sm1 -99.98(19) . . . . ?
C19 N11 C15 C14 -175.54(19) . . . . ?
C19 N11 C15 C16 -1.1(3) . . . . ?
C15 N11 O11 Sm1 83.0(2) . . . . ?
C15 N11 C19 C18 -0.3(3) . . . . ?
C15 C14 C13 C12 178.8(2) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Mounted using parabar oil on a MiTiGen Loop'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SmTb11EW
_database_code_depnum_ccdc_archive 'CCDC 2223510'
loop_
_audit_author_name
_audit_author_address
'Matthew L. Brown'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
''
thomas_karpiuk@sfu.ca
dleznoff@sfu.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H40 Au6 N20 O12 Sm Tb, 4(C2 H6 O)'
_chemical_formula_sum            'C60 H64 Au6 N20 O16 Sm Tb'
_chemical_formula_weight         2812.38
_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'
Sm Sm -0.1638 3.4418 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.8731(5)
_cell_length_b                   18.0339(9)
_cell_length_c                   19.5988(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.557(2)
_cell_angle_gamma                90
_cell_volume                     3789.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.538
_cell_measurement_theta_min      2.493
_shelx_estimated_absorpt_T_max   0.125
_shelx_estimated_absorpt_T_min   0.064
_exptl_absorpt_coefficient_mu    13.323
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1149 before and 0.0371 after correction. 
The Ratio of minimum to maximum transmission is 0.5761.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2586
_exptl_crystal_recrystallization_method 'Crystallized from 1:1 EtOH:H2O'
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.369
_exptl_crystal_size_min          0.267
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35573
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.561
_diffrn_reflns_theta_min         2.210
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  
'horizontally mounted graphite crystal (Triumph Monochromator, parallel)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5454
_reflns_number_total             5789
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 & ShelxLE'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.000392(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         5789
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0178
_refine_ls_restrained_S_all      1.096
_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)+(0.0116P)²+14.0324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0372
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Sm1, Tb1}
3. Restrained distances
 H4B-O4 = H4A-O4
 0.9 with sigma of 0.02
 H4A-H4B
 1.37 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Sm1) = Uanis(Tb1)
5. Others
 Fixed Sof: Tb1(0.25) Sm1(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C14A(H14A,H14B)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13)
6.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.14858(2) 0.34076(2) 0.52969(2) 0.01535(3) Uani 1 1 d . . . . .
H4A H 0.6656(18) 0.347(2) 0.693(2) 0.040(11) Uiso 1 1 d D . . . .
O1 O 0.42804(16) 0.55541(9) 0.68282(9) 0.0132(3) Uani 1 1 d . . . . .
N1 N 0.3278(2) 0.40274(12) 0.65828(12) 0.0188(4) Uani 1 1 d . . . . .
C1 C 0.2587(2) 0.38061(14) 0.61222(14) 0.0162(5) Uani 1 1 d . . . . .
Tb1 Tb 0.500000 0.44749(2) 0.750000 0.00758(4) Uani 0.5 2 d S T P A 1
Sm1 Sm 0.500000 0.44749(2) 0.750000 0.00758(4) Uani 0.5 2 d S T P A 2
N3 N 0.9431(3) 0.4829(2) 0.65060(18) 0.0466(8) Uani 1 1 d . . . . .
H3 H 0.856(5) 0.391(3) 0.683(3) 0.080(19) Uiso 1 1 d . . . . .
C3 C 0.9653(3) 0.49098(19) 0.59624(19) 0.0315(7) Uani 1 1 d . . . . .
O3 O 0.8338(3) 0.34621(17) 0.69723(18) 0.0476(7) Uani 1 1 d . . . . .
Au2 Au 1.000000 0.500000 0.500000 0.02452(4) Uani 1 2 d S T P . .
H4B H 0.558(3) 0.3085(18) 0.670(2) 0.049(13) Uiso 1 1 d D . . . .
O2 O 0.65780(16) 0.48694(9) 0.69004(9) 0.0130(3) Uani 1 1 d . . . . .
N2 N 0.0017(3) 0.26391(14) 0.39846(14) 0.0269(5) Uani 1 1 d . . . . .
C2 C 0.0520(3) 0.29367(15) 0.44629(14) 0.0200(5) Uani 1 1 d . . . . .
C6 C 0.4509(3) 0.59496(15) 0.48048(14) 0.0233(6) Uani 1 1 d . . . . .
H6 H 0.455524 0.604960 0.433390 0.028 Uiso 1 1 calc R . . . .
N5 N 0.70204(19) 0.55564(11) 0.69943(11) 0.0126(4) Uani 1 1 d . . . . .
C5 C 0.3429(3) 0.56745(16) 0.49905(15) 0.0232(6) Uani 1 1 d . . . . .
H5 H 0.272393 0.557656 0.464594 0.028 Uiso 1 1 calc R . . . .
N4 N 0.43751(19) 0.56622(11) 0.61726(11) 0.0122(4) Uani 1 1 d . . . . .
O4 O 0.58697(18) 0.34591(10) 0.69582(10) 0.0162(4) Uani 1 1 d D . . . .
C4 C 0.3374(3) 0.55420(14) 0.56766(14) 0.0184(5) Uani 1 1 d . . . . .
H4 H 0.262129 0.536338 0.580319 0.022 Uiso 1 1 calc R . . . .
C9 C 0.6500(2) 0.61050(13) 0.65626(13) 0.0129(4) Uani 1 1 d . . . . .
C8 C 0.5461(2) 0.59261(12) 0.60036(13) 0.0132(4) Uani 1 1 d . . . . .
C7 C 0.5525(3) 0.60776(15) 0.53188(14) 0.0197(5) Uani 1 1 d . . . . .
H7 H 0.627400 0.627133 0.519952 0.024 Uiso 1 1 calc R . . . .
C10 C 0.7006(3) 0.68102(14) 0.66373(16) 0.0213(6) Uani 1 1 d . . . . .
H10 H 0.667434 0.719313 0.632766 0.026 Uiso 1 1 calc R . . . .
C11 C 0.7991(3) 0.69588(16) 0.71608(17) 0.0278(7) Uani 1 1 d . . . . .
H11 H 0.833270 0.744412 0.721887 0.033 Uiso 1 1 calc R . . . .
C12 C 0.8474(3) 0.63913(17) 0.75990(16) 0.0247(6) Uani 1 1 d . . . . .
H12 H 0.914111 0.648654 0.796709 0.030 Uiso 1 1 calc R . . . .
C13 C 0.7985(2) 0.56874(16) 0.75005(14) 0.0187(5) Uani 1 1 d . . . . .
H13 H 0.833254 0.529367 0.779245 0.022 Uiso 1 1 calc R . . . .
C14A C 0.9029(4) 0.2926(3) 0.6662(3) 0.0618(14) Uani 1 1 d . . . . .
H14A H 0.913267 0.247846 0.695832 0.074 Uiso 1 1 calc R . . . .
H14B H 0.987046 0.312807 0.664608 0.074 Uiso 1 1 calc R . . . .
C15 C 0.8466(5) 0.2712(3) 0.5974(3) 0.0673(15) Uani 1 1 d . . . . .
H15A H 0.843813 0.314093 0.566430 0.101 Uiso 1 1 calc GR . . . .
H15B H 0.761665 0.253350 0.597897 0.101 Uiso 1 1 calc GR . . . .
H15C H 0.896046 0.231629 0.580896 0.101 Uiso 1 1 calc GR . . . .


_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 C1 1.981(3) . ?
Au1 Au2 3.29899(16) 1_455 ?
Au1 C2 1.981(3) . ?
O1 Tb1 2.4066(17) . ?
O1 Sm1 2.4066(17) . ?
O1 N4 1.321(3) . ?
N1 C1 1.146(3) . ?
N1 Tb1 2.504(2) . ?
N1 Sm1 2.504(2) . ?
Tb1 O2 2.3453(17) . ?
Tb1 O2 2.3453(17) 2_656 ?
Tb1 O4 2.3898(17) 2_656 ?
Tb1 O4 2.3898(17) . ?
Sm1 O2 2.3453(17) 2_656 ?
Sm1 O2 2.3453(17) . ?
Sm1 O4 2.3898(17) . ?
Sm1 O4 2.3898(17) 2_656 ?
N3 C3 1.140(5) . ?
C3 Au2 1.991(4) . ?
O3 H3 0.90(6) . ?
O3 C14A 1.421(5) . ?
O2 N5 1.331(2) . ?
N2 C2 1.138(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.378(4) . ?
C6 C7 1.386(4) . ?
N5 C9 1.362(3) . ?
N5 C13 1.339(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(4) . ?
N4 C4 1.351(3) . ?
N4 C8 1.364(3) . ?
O4 H4A 0.866(18) . ?
O4 H4B 0.866(18) . ?
C4 H4 0.9500 . ?
C9 C8 1.473(4) . ?
C9 C10 1.384(3) . ?
C8 C7 1.383(4) . ?
C7 H7 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(4) . ?
C13 H13 0.9500 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15 1.438(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Au2 92.29(7) . 1_455 ?
C1 Au1 C2 174.24(11) . . ?
C2 Au1 Au2 92.90(8) . 1_455 ?
N4 O1 Tb1 125.52(13) . . ?
N4 O1 Sm1 125.52(13) . . ?
C1 N1 Tb1 172.7(2) . . ?
C1 N1 Sm1 172.7(2) . . ?
N1 C1 Au1 176.3(2) . . ?
O1 Tb1 O1 72.05(9) . 2_656 ?
O1 Tb1 N1 74.42(7) 2_656 2_656 ?
O1 Tb1 N1 74.42(7) . . ?
O1 Tb1 N1 142.16(7) 2_656 . ?
O1 Tb1 N1 142.16(7) . 2_656 ?
N1 Tb1 N1 142.40(10) . 2_656 ?
O2 Tb1 O1 71.27(6) 2_656 2_656 ?
O2 Tb1 O1 80.23(6) . 2_656 ?
O2 Tb1 O1 80.23(6) 2_656 . ?
O2 Tb1 O1 71.27(6) . . ?
O2 Tb1 N1 86.29(7) 2_656 . ?
O2 Tb1 N1 105.08(7) 2_656 2_656 ?
O2 Tb1 N1 86.29(7) . 2_656 ?
O2 Tb1 N1 105.08(7) . . ?
O2 Tb1 O2 144.68(8) 2_656 . ?
O2 Tb1 O4 68.50(6) . . ?
O2 Tb1 O4 146.26(6) . 2_656 ?
O2 Tb1 O4 146.26(6) 2_656 . ?
O2 Tb1 O4 68.50(6) 2_656 2_656 ?
O4 Tb1 O1 119.57(6) . . ?
O4 Tb1 O1 119.58(6) 2_656 2_656 ?
O4 Tb1 O1 138.28(6) 2_656 . ?
O4 Tb1 O1 138.27(6) . 2_656 ?
O4 Tb1 N1 76.58(7) . 2_656 ?
O4 Tb1 N1 76.59(7) 2_656 . ?
O4 Tb1 N1 74.81(7) 2_656 2_656 ?
O4 Tb1 N1 74.81(7) . . ?
O4 Tb1 O4 79.91(9) . 2_656 ?
O1 Sm1 O1 72.05(9) . 2_656 ?
O1 Sm1 N1 142.16(7) . 2_656 ?
O1 Sm1 N1 142.16(7) 2_656 . ?
O1 Sm1 N1 74.42(7) 2_656 2_656 ?
O1 Sm1 N1 74.42(7) . . ?
N1 Sm1 N1 142.40(10) . 2_656 ?
O2 Sm1 O1 80.23(6) 2_656 . ?
O2 Sm1 O1 71.27(6) 2_656 2_656 ?
O2 Sm1 O1 71.27(6) . . ?
O2 Sm1 O1 80.23(6) . 2_656 ?
O2 Sm1 N1 105.08(7) . . ?
O2 Sm1 N1 86.29(7) . 2_656 ?
O2 Sm1 N1 105.08(7) 2_656 2_656 ?
O2 Sm1 N1 86.29(7) 2_656 . ?
O2 Sm1 O2 144.68(8) 2_656 . ?
O2 Sm1 O4 68.50(6) . . ?
O2 Sm1 O4 146.26(6) 2_656 . ?
O2 Sm1 O4 68.50(6) 2_656 2_656 ?
O2 Sm1 O4 146.26(6) . 2_656 ?
O4 Sm1 O1 119.58(6) 2_656 2_656 ?
O4 Sm1 O1 138.28(6) 2_656 . ?
O4 Sm1 O1 119.57(6) . . ?
O4 Sm1 O1 138.27(6) . 2_656 ?
O4 Sm1 N1 76.58(7) . 2_656 ?
O4 Sm1 N1 74.81(7) . . ?
O4 Sm1 N1 76.59(7) 2_656 . ?
O4 Sm1 N1 74.81(7) 2_656 2_656 ?
O4 Sm1 O4 79.91(9) . 2_656 ?
N3 C3 Au2 177.0(3) . . ?
C14A O3 H3 107(4) . . ?
Au1 Au2 Au1 180.0 1_655 5_666 ?
C3 Au2 Au1 94.25(10) . 5_666 ?
C3 Au2 Au1 94.24(10) 5_766 1_655 ?
C3 Au2 Au1 85.75(10) . 1_655 ?
C3 Au2 Au1 85.76(10) 5_766 5_666 ?
C3 Au2 C3 180.0 5_766 . ?
N5 O2 Tb1 119.40(13) . . ?
N5 O2 Sm1 119.40(13) . . ?
N2 C2 Au1 176.2(3) . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.7(3) . . ?
C7 C6 H6 120.7 . . ?
O2 N5 C9 119.1(2) . . ?
O2 N5 C13 119.2(2) . . ?
C13 N5 C9 121.7(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
O1 N4 C4 119.5(2) . . ?
O1 N4 C8 119.9(2) . . ?
C4 N4 C8 120.5(2) . . ?
H4A O4 H4B 105(2) . . ?
Tb1 O4 H4A 119(2) . . ?
Tb1 O4 H4B 136(3) . . ?
Sm1 O4 H4A 119(2) . . ?
Sm1 O4 H4B 136(3) . . ?
C5 C4 H4 119.5 . . ?
N4 C4 C5 121.0(3) . . ?
N4 C4 H4 119.5 . . ?
N5 C9 C8 119.4(2) . . ?
N5 C9 C10 119.0(2) . . ?
C10 C9 C8 121.5(2) . . ?
N4 C8 C9 118.9(2) . . ?
N4 C8 C7 119.3(2) . . ?
C7 C8 C9 121.5(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
N5 C13 C12 120.2(3) . . ?
N5 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
O3 C14A H14A 108.7 . . ?
O3 C14A H14B 108.7 . . ?
O3 C14A C15 114.3(4) . . ?
H14A C14A H14B 107.6 . . ?
C15 C14A H14A 108.7 . . ?
C15 C14A H14B 108.7 . . ?
C14A C15 H15A 109.5 . . ?
C14A C15 H15B 109.5 . . ?
C14A C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N4 C4 C5 177.7(2) . . . . ?
O1 N4 C8 C9 -1.7(3) . . . . ?
O1 N4 C8 C7 -176.3(2) . . . . ?
Tb1 O1 N4 C4 100.4(2) . . . . ?
Tb1 O1 N4 C8 -82.6(2) . . . . ?
Tb1 O2 N5 C9 -92.2(2) . . . . ?
Tb1 O2 N5 C13 89.3(2) . . . . ?
Sm1 O1 N4 C4 100.4(2) . . . . ?
Sm1 O1 N4 C8 -82.6(2) . . . . ?
Sm1 O2 N5 C9 -92.2(2) . . . . ?
Sm1 O2 N5 C13 89.3(2) . . . . ?
O2 N5 C9 C8 0.1(3) . . . . ?
O2 N5 C9 C10 -176.5(2) . . . . ?
O2 N5 C13 C12 178.8(2) . . . . ?
C6 C5 C4 N4 -1.5(4) . . . . ?
N5 C9 C8 N4 62.2(3) . . . . ?
N5 C9 C8 C7 -123.2(3) . . . . ?
N5 C9 C10 C11 -2.6(4) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
N4 C8 C7 C6 -1.3(4) . . . . ?
C4 N4 C8 C9 175.3(2) . . . . ?
C4 N4 C8 C7 0.7(3) . . . . ?
C9 N5 C13 C12 0.4(4) . . . . ?
C9 C8 C7 C6 -175.8(2) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C8 N4 C4 C5 0.7(4) . . . . ?
C8 C9 C10 C11 -179.1(3) . . . . ?
C7 C6 C5 C4 0.8(4) . . . . ?
C10 C9 C8 N4 -121.2(3) . . . . ?
C10 C9 C8 C7 53.3(4) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C11 C12 C13 N5 -1.9(4) . . . . ?
C13 N5 C9 C8 178.5(2) . . . . ?
C13 N5 C9 C10 1.9(4) . . . . ?

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

data_DyEW
_database_code_depnum_ccdc_archive 'CCDC 2223514'
loop_
_audit_author_name
_audit_author_address
'Matthew L. Brown'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_DyEW                
;
PROBLEM: Check Calcd Resid. Dens.  0.82A   From Au1             2.80 eA-3  
RESPONSE: Common with Au(CN)2.
;
# end Validation Reply Form
_audit_creation_date             2020-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
dleznoff@sfu.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
;
0.5(C52 H32 Au6 Dy2 N20 O8), 2(C2 H6 O), 2(H2 O)
;
_chemical_formula_sum            'C30 H32 Au3 Dy N10 O8'
_chemical_formula_weight         1414.05
_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'
Dy Dy -0.1892 4.4098 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.8792(6)
_cell_length_b                   17.9625(10)
_cell_length_c                   19.5519(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.575(2)
_cell_angle_gamma                90
_cell_volume                     3767.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      40.413
_cell_measurement_theta_min      2.311
_shelx_estimated_absorpt_T_max   0.065
_shelx_estimated_absorpt_T_min   0.059
_exptl_absorpt_coefficient_mu    13.666
_exptl_absorpt_correction_T_max  0.7480
_exptl_absorpt_correction_T_min  0.3352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1504 before and 0.0827 after correction. 
The Ratio of minimum to maximum transmission is 0.4481.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2596
_exptl_crystal_recrystallization_method 'Slow evaporation from 1:1 EtOH:H2O'
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.44
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26377
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          
'Unit cell redetermined from full experiment data'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4433
_reflns_number_total             4678
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009) and ShelxLE (Hübschle et al., 2011)
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.915
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       0.00035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4678
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.085
_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)+(0.0412P)²+18.4269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C13-H13 = C16-H16 = C17-H17 = C18-H18 = C19-H19
 0.95 with sigma of 0.02
 C10-H10 = C11-H11 = C12-H12
 0.95 with sigma of 0.02
 C21-H21A = C21-H21B
 0.99 with sigma of 0.02
 O1-H1A = O1-H1B
 0.82 with sigma of 0.02
 H1A-O2
 1.9 with sigma of 0.02
 O2-H2
 0.84 with sigma of 0.02
 N3-H2
 2.056 with sigma of 0.02
 H1A-H1B
 1.31 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.14991(2) 0.34065(2) 0.03054(2) 0.01571(8) Uani 1 1 d . . . . .
Dy1 Dy 0.500000 0.44677(2) 0.250000 0.00840(8) Uani 1 2 d S T P . .
O1 O 0.4150(3) 0.34588(17) 0.30366(17) 0.0154(6) Uani 1 1 d D . . . .
O10 O 0.3438(3) 0.48553(17) 0.30911(16) 0.0136(6) Uani 1 1 d . . . . .
O11 O 0.5716(3) 0.55379(17) 0.31668(16) 0.0136(6) Uani 1 1 d . . . . .
N1 N 0.3304(4) 0.4025(2) 0.1591(2) 0.0188(8) Uani 1 1 d . . . . .
N2 N 0.0029(5) 0.2637(3) -0.1014(2) 0.0267(9) Uani 1 1 d . . . . .
N10 N 0.2985(3) 0.5539(2) 0.29957(19) 0.0124(7) Uani 1 1 d . . . . .
N11 N 0.5624(3) 0.5652(2) 0.38208(18) 0.0120(7) Uani 1 1 d . . . . .
C1 C 0.2609(4) 0.3801(3) 0.1130(2) 0.0172(8) Uani 1 1 d . . . . .
C2 C 0.0524(5) 0.2936(3) -0.0534(2) 0.0204(9) Uani 1 1 d . . . . .
C10 C 0.2016(4) 0.5668(3) 0.2488(2) 0.0180(9) Uani 1 1 d D . . . .
C11 C 0.1517(5) 0.6368(3) 0.2387(3) 0.0240(10) Uani 1 1 d D . . . .
C12 C 0.1978(5) 0.6940(3) 0.2823(3) 0.0263(11) Uani 1 1 d D . . . .
C13 C 0.2975(5) 0.6797(3) 0.3351(3) 0.0224(10) Uani 1 1 d D . . . .
C14 C 0.3493(4) 0.6092(2) 0.3428(2) 0.0137(8) Uani 1 1 d . . . . .
C15 C 0.4533(4) 0.5921(2) 0.3992(2) 0.0137(8) Uani 1 1 d . . . . .
C16 C 0.4465(5) 0.6079(3) 0.4674(2) 0.0214(9) Uani 1 1 d D . . . .
C17 C 0.5486(5) 0.5949(3) 0.5191(2) 0.0247(10) Uani 1 1 d D . . . .
C18 C 0.6569(5) 0.5674(3) 0.5011(2) 0.0239(10) Uani 1 1 d D . . . .
C19 C 0.6632(5) 0.5537(3) 0.4322(2) 0.0182(9) Uani 1 1 d D . . . .
H1A H 0.3432(18) 0.346(4) 0.312(3) 0.04(2) Uiso 1 1 d D . . . .
H1B H 0.447(5) 0.310(3) 0.327(3) 0.04(2) Uiso 1 1 d D . . . .
H10 H 0.183(6) 0.523(2) 0.224(3) 0.022(15) Uiso 1 1 d D . . . .
H11 H 0.072(4) 0.638(5) 0.210(4) 0.06(2) Uiso 1 1 d D . . . .
H12 H 0.168(5) 0.7435(16) 0.279(3) 0.020(14) Uiso 1 1 d D . . . .
H13 H 0.333(5) 0.715(3) 0.369(2) 0.022(15) Uiso 1 1 d D . . . .
H16 H 0.371(3) 0.628(3) 0.478(3) 0.004(11) Uiso 1 1 d D . . . .
H17 H 0.559(8) 0.607(5) 0.5669(15) 0.05(2) Uiso 1 1 d D . . . .
H18 H 0.725(4) 0.552(3) 0.535(3) 0.023(15) Uiso 1 1 d D . . . .
H19 H 0.740(4) 0.545(5) 0.417(4) 0.05(2) Uiso 1 1 d D . . . .
Au2 Au 0.000000 0.500000 0.500000 0.02563(9) Uani 1 2 d S T P . .
N3 N 0.0592(5) 0.4807(4) 0.3495(3) 0.0479(15) Uani 1 1 d D . . . .
C3 C 0.0363(5) 0.4894(4) 0.4041(3) 0.0317(12) Uani 1 1 d . . . . .
O2 O 0.1662(5) 0.3441(3) 0.3009(3) 0.0463(13) Uani 1 1 d D . . . .
H2 H 0.131(9) 0.383(3) 0.315(5) 0.070 Uiso 1 1 d DR . . . .
C21 C 0.0987(7) 0.2895(5) 0.3324(5) 0.0509(19) Uani 1 1 d D . . . .
H21A H 0.093130 0.243425 0.304210 0.061 Uiso 1 1 calc DR . . . .
H21B H 0.012748 0.307769 0.332074 0.061 Uiso 1 1 calc DR . . . .
C22 C 0.1545(8) 0.2715(6) 0.4034(5) 0.060(2) Uani 1 1 d . . . . .
H22A H 0.236790 0.249202 0.403814 0.090 Uiso 1 1 calc GR . . . .
H22B H 0.100947 0.236159 0.422874 0.090 Uiso 1 1 calc GR . . . .
H22C H 0.163205 0.317067 0.431385 0.090 Uiso 1 1 calc GR . . . .


_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 C1 1.977(5) . ?
Au1 C2 1.989(5) . ?
Au1 Au2 3.2993(2) 2 ?
Dy1 O1 2.359(3) . ?
Dy1 O1 2.359(3) 2_655 ?
Dy1 O10 2.315(3) . ?
Dy1 O10 2.315(3) 2_655 ?
Dy1 O11 2.380(3) 2_655 ?
Dy1 O11 2.380(3) . ?
Dy1 N1 2.471(4) . ?
Dy1 N1 2.471(4) 2_655 ?
O1 H1A 0.822(17) . ?
O1 H1B 0.82(2) . ?
O10 N10 1.325(5) . ?
O11 N11 1.315(4) . ?
N1 C1 1.149(6) . ?
N2 C2 1.135(7) . ?
N10 C10 1.342(6) . ?
N10 C14 1.361(6) . ?
N11 C15 1.374(6) . ?
N11 C19 1.359(6) . ?
C10 C11 1.372(7) . ?
C10 H10 0.94(2) . ?
C11 C12 1.374(9) . ?
C11 H11 0.95(2) . ?
C12 C13 1.391(8) . ?
C12 H12 0.95(2) . ?
C13 C14 1.384(6) . ?
C13 H13 0.96(2) . ?
C14 C15 1.475(6) . ?
C15 C16 1.378(6) . ?
C16 C17 1.392(8) . ?
C16 H16 0.952(19) . ?
C17 C18 1.377(8) . ?
C17 H17 0.95(2) . ?
C18 C19 1.381(7) . ?
C18 H18 0.95(2) . ?
C19 H19 0.94(2) . ?
Au2 C3 1.989(6) . ?
Au2 C3 1.989(6) 5_566 ?
N3 C3 1.146(9) . ?
O2 H2 0.867(15) . ?
O2 C21 1.426(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.456(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C2 174.0(2) . . ?
C1 Au1 Au2 93.03(13) . 2 ?
C2 Au1 Au2 92.27(15) . 2 ?
O1 Dy1 O1 79.60(16) 2_655 . ?
O1 Dy1 O11 119.59(11) . . ?
O1 Dy1 O11 138.36(11) . 2_655 ?
O1 Dy1 O11 119.59(11) 2_655 2_655 ?
O1 Dy1 O11 138.36(11) 2_655 . ?
O1 Dy1 N1 74.56(13) . 2_655 ?
O1 Dy1 N1 74.56(13) 2_655 . ?
O1 Dy1 N1 76.80(12) . . ?
O1 Dy1 N1 76.80(12) 2_655 2_655 ?
O10 Dy1 O1 68.55(11) . . ?
O10 Dy1 O1 68.55(11) 2_655 2_655 ?
O10 Dy1 O1 145.87(11) 2_655 . ?
O10 Dy1 O1 145.87(11) . 2_655 ?
O10 Dy1 O10 145.00(15) . 2_655 ?
O10 Dy1 O11 80.21(10) . 2_655 ?
O10 Dy1 O11 80.22(10) 2_655 . ?
O10 Dy1 O11 71.59(11) 2_655 2_655 ?
O10 Dy1 O11 71.59(11) . . ?
O10 Dy1 N1 105.05(12) . 2_655 ?
O10 Dy1 N1 86.22(13) . . ?
O10 Dy1 N1 86.22(13) 2_655 2_655 ?
O10 Dy1 N1 105.05(12) 2_655 . ?
O11 Dy1 O11 72.25(16) . 2_655 ?
O11 Dy1 N1 74.26(12) . 2_655 ?
O11 Dy1 N1 142.31(13) 2_655 2_655 ?
O11 Dy1 N1 142.31(13) . . ?
O11 Dy1 N1 74.26(12) 2_655 . ?
N1 Dy1 N1 142.44(19) . 2_655 ?
Dy1 O1 H1A 122(5) . . ?
Dy1 O1 H1B 133(5) . . ?
H1A O1 H1B 103(4) . . ?
N10 O10 Dy1 119.7(2) . . ?
N11 O11 Dy1 126.0(2) . . ?
C1 N1 Dy1 173.1(4) . . ?
O10 N10 C10 119.4(4) . . ?
O10 N10 C14 119.1(4) . . ?
C10 N10 C14 121.4(4) . . ?
O11 N11 C15 120.0(4) . . ?
O11 N11 C19 119.7(4) . . ?
C19 N11 C15 120.2(4) . . ?
N1 C1 Au1 176.5(4) . . ?
N2 C2 Au1 175.6(5) . . ?
N10 C10 C11 120.5(5) . . ?
N10 C10 H10 109(4) . . ?
C11 C10 H10 131(4) . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 114(6) . . ?
C12 C11 H11 123(6) . . ?
C11 C12 C13 118.8(5) . . ?
C11 C12 H12 125(4) . . ?
C13 C12 H12 116(4) . . ?
C12 C13 H13 125(4) . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 115(4) . . ?
N10 C14 C13 119.0(4) . . ?
N10 C14 C15 119.5(4) . . ?
C13 C14 C15 121.4(4) . . ?
N11 C15 C14 118.5(4) . . ?
N11 C15 C16 119.8(4) . . ?
C16 C15 C14 121.5(4) . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H16 118(3) . . ?
C17 C16 H16 121(3) . . ?
C16 C17 H17 129(5) . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 111(5) . . ?
C17 C18 C19 119.8(5) . . ?
C17 C18 H18 122(4) . . ?
C19 C18 H18 117(4) . . ?
N11 C19 C18 120.7(4) . . ?
N11 C19 H19 117(5) . . ?
C18 C19 H19 121(5) . . ?
Au1 Au2 Au1 180.0 2 6_566 ?
C3 Au2 Au1 94.81(18) . 6_566 ?
C3 Au2 Au1 85.19(18) . 2 ?
C3 Au2 Au1 94.81(18) 5_566 2 ?
C3 Au2 Au1 85.19(18) 5_566 6_566 ?
C3 Au2 C3 180.0 5_566 . ?
N3 C3 Au2 177.4(6) . . ?
C21 O2 H2 98(7) . . ?
O2 C21 H21A 108.8 . . ?
O2 C21 H21B 108.8 . . ?
O2 C21 C22 113.7(7) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_olex2_date_sample_data_collection 2018-04-11
_olex2_exptl_crystal_mounting_method 'MiTiGen Micromount'
####################################################################### 
# 
# 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_Eu6Waters
_database_code_depnum_ccdc_archive 'CCDC 2223506'
loop_
_audit_author_name
_audit_author_address
'Matthew L. Brown'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_Eu6Waters                   
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3A      .     Please Check 
RESPONSE: This is expected: There is no space for anything to bond to,
	there is nothing to bond to, and the TGA indicates this water leaves 
	at very low temperature, which would support the lack of a bond.
;
# end Validation Reply Form
_audit_creation_date             2022-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
dleznoff@sfu.ca
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C20 H16 Eu1 N4 O4), 3(C2 Au1 N2), 6(H2 O)'
_chemical_formula_sum            'C26 H28 Au3 Eu N10 O10'
_chemical_formula_weight         1383.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   7.8704(17)
_cell_length_b                   19.268(5)
_cell_length_c                   23.801(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.576(9)
_cell_angle_gamma                90
_cell_volume                     3608.1(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7815
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.464
_cell_measurement_theta_min      2.280
_shelx_estimated_absorpt_T_max   0.488
_shelx_estimated_absorpt_T_min   0.069
_exptl_absorpt_coefficient_mu    13.940
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.3503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
	SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
	wR2(int) was 0.1257 before and 0.0672 after correction. 
	The Ratio of minimum to maximum transmission is 0.4690.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2536
_exptl_crystal_preparation       
'Crystal taken straight from mother liquor,Luminescent'
_exptl_crystal_recrystallization_method 'Slow evaporation from water'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26231
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.124
_diffrn_reflns_theta_min         1.712
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'Bruker CMOS PHOTON II area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  
'horizontally mounted graphite crystal (Triumph Monochromator, parallel)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4793
_reflns_number_total             6987
_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 V8.40A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009) and ShelxLE (Hübschle et al., 2011)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         6987
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0628
_refine_special_details          ?
_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
 O1-H1A = O1-H1B = O2_$1-H2A_$1 = O2_$1-H2B_$1 = O3_$1-H3A_$1 = O3_$1-H3B_$1
 0.9 with sigma of 0.02
 H1A-H1B
 1.424 with sigma of 0.04
 H2A-H2B
 1.409 with sigma of 0.04
 H3A-H3B
 1.423 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Au2A \\sim Au2B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Rigid body (RIGU) restrains
 Au2A, Au2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Au2B)=0.5*(1-FVAR(2))
 Sof(Au2A)=0.5*FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.46505(2) -0.03189(2) 0.87035(2) 0.02813(5) Uani 1 1 d . . . . .
Au2A Au 0.500000 0.000000 1.000000 0.0318(5) Uani 0.843(18) 2 d S TU P A 1
Au2B Au 0.562(4) 0.0140(7) 0.9897(6) 0.044(4) Uani 0.078(9) 1 d . U . A 2
Eu1 Eu 0.500000 0.20994(2) 0.750000 0.01906(6) Uani 1 2 d S T P . .
O1 O 0.7764(3) 0.15354(16) 0.75586(12) 0.0277(6) Uani 1 1 d D . . . .
H1A H 0.844(5) 0.159(2) 0.7267(12) 0.042 Uiso 1 1 d DR . . . .
H1B H 0.845(5) 0.164(2) 0.7843(12) 0.042 Uiso 1 1 d DR . . . .
O2 O 0.4720(4) 0.67495(16) 0.66268(12) 0.0324(7) Uani 1 1 d D . . . .
H2A H 0.434(6) 0.6502(19) 0.6344(14) 0.049 Uiso 1 1 d DR . . . .
H2B H 0.475(6) 0.7184(11) 0.6519(18) 0.049 Uiso 1 1 d DR . . . .
O3 O 0.6506(5) 0.3970(2) 0.42666(17) 0.0692(13) Uani 1 1 d D . . . .
H3A H 0.739(5) 0.424(3) 0.437(3) 0.104 Uiso 1 1 d DR . . . .
H3B H 0.555(5) 0.418(3) 0.439(3) 0.104 Uiso 1 1 d DR . . . .
O10 O 0.3603(3) 0.26893(15) 0.67469(10) 0.0253(6) Uani 1 1 d . . . . .
O11 O 0.6957(3) 0.28474(14) 0.70679(11) 0.0248(6) Uani 1 1 d . . . . .
N1 N 0.4736(4) 0.12070(19) 0.82712(14) 0.0311(8) Uani 1 1 d . . . . .
C1 C 0.4660(5) 0.0660(2) 0.84544(17) 0.0275(9) Uani 1 1 d . . . . .
C2 C 0.4767(5) -0.1327(2) 0.88563(17) 0.0291(9) Uani 1 1 d . . . . .
C3 C 0.2717(8) -0.0382(3) 1.0150(2) 0.0510(14) Uani 1 1 d . . . . .
C10 C 0.3647(5) 0.2200(2) 0.58627(16) 0.0288(9) Uani 1 1 d . . . . .
H10 H 0.285544 0.185889 0.597681 0.035 Uiso 1 1 calc R . . . .
C11 C 0.4224(6) 0.2195(2) 0.53199(17) 0.0319(10) Uani 1 1 d . . . . .
H11 H 0.383749 0.184856 0.506254 0.038 Uiso 1 1 calc R . . . .
C12 C 0.5347(6) 0.2687(2) 0.51539(17) 0.0339(10) Uani 1 1 d . . . . .
H12 H 0.575464 0.268539 0.478195 0.041 Uiso 1 1 calc R . . . .
C13 C 0.5883(5) 0.3187(2) 0.55308(16) 0.0319(10) Uani 1 1 d . . . . .
H13 H 0.664018 0.353954 0.541527 0.038 Uiso 1 1 calc R . . . .
C14 C 0.5328(5) 0.3180(2) 0.60764(15) 0.0229(8) Uani 1 1 d . . . . .
C15 C 0.5839(5) 0.3720(2) 0.64875(16) 0.0243(8) Uani 1 1 d . . . . .
C16 C 0.5618(5) 0.4416(2) 0.63824(18) 0.0316(10) Uani 1 1 d . . . . .
H16 H 0.504628 0.456157 0.604606 0.038 Uiso 1 1 calc R . . . .
C17 C 0.6217(6) 0.4901(2) 0.6760(2) 0.0383(11) Uani 1 1 d . . . . .
H17 H 0.607544 0.538178 0.668597 0.046 Uiso 1 1 calc R . . . .
C18 C 0.7029(6) 0.4680(2) 0.7250(2) 0.0372(11) Uani 1 1 d . . . . .
H18 H 0.743435 0.501097 0.751796 0.045 Uiso 1 1 calc R . . . .
C19 C 0.7251(5) 0.3982(2) 0.73519(16) 0.0288(9) Uani 1 1 d . . . . .
H19 H 0.781522 0.383090 0.768793 0.035 Uiso 1 1 calc R . . . .
N2 N 0.4940(5) -0.1912(2) 0.89159(15) 0.0386(9) Uani 1 1 d . . . . .
N3 N 0.1432(7) -0.0607(3) 1.0240(2) 0.0710(15) Uani 1 1 d . . . . .
N10 N 0.4204(4) 0.26864(17) 0.62321(12) 0.0230(7) Uani 1 1 d . . . . .
N11 N 0.6663(4) 0.35129(17) 0.69712(13) 0.0230(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2A 3.1510(7) . ?
Au1 Au2B 3.054(7) . ?
Au1 Au2B 3.360(15) 5_657 ?
Au1 C1 1.977(4) . ?
Au1 C2 1.977(5) . ?
Au2A C3 1.983(7) . ?
Au2A C3 1.983(7) 5_657 ?
Au2B Au2B 1.23(8) 5_657 ?
Au2B C3 1.39(4) 5_657 ?
Au2B C3 2.59(4) . ?
Au2B N3 2.52(4) 5_657 ?
Eu1 O1 2.432(3) . ?
Eu1 O1 2.432(3) 2_656 ?
Eu1 O10 2.368(3) 2_656 ?
Eu1 O10 2.368(3) . ?
Eu1 O11 2.365(3) . ?
Eu1 O11 2.365(3) 2_656 ?
Eu1 N1 2.528(3) 2_656 ?
Eu1 N1 2.528(3) . ?
O1 H1A 0.890(18) . ?
O1 H1B 0.876(18) . ?
O2 H2A 0.871(18) . ?
O2 H2B 0.875(18) . ?
O3 H3A 0.897(19) . ?
O3 H3B 0.912(19) . ?
O10 N10 1.326(4) . ?
O11 N11 1.322(4) . ?
N1 C1 1.143(5) . ?
C2 N2 1.145(6) . ?
C3 N3 1.127(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C10 N10 1.351(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(5) . ?
C14 C15 1.476(5) . ?
C14 N10 1.357(5) . ?
C15 C16 1.374(6) . ?
C15 N11 1.365(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(6) . ?
C19 H19 0.9500 . ?
C19 N11 1.353(5) . ?

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
Au2A Au1 Au2B 10.2(6) . 5_657 ?
C1 Au1 Au2A 96.13(12) . . ?
C1 Au1 Au2B 90.0(4) . . ?
C1 Au1 Au2B 101.6(3) . 5_657 ?
C1 Au1 C2 172.51(16) . . ?
C2 Au1 Au2A 90.52(11) . . ?
C2 Au1 Au2B 85.5(3) . 5_657 ?
C2 Au1 Au2B 96.0(3) . . ?
Au1 Au2A Au1 180.0 . 5_657 ?
C3 Au2A Au1 87.21(16) . 5_657 ?
C3 Au2A Au1 87.21(16) 5_657 . ?
C3 Au2A Au1 92.79(16) . . ?
C3 Au2A Au1 92.79(16) 5_657 5_657 ?
C3 Au2A C3 180.0 5_657 . ?
Au1 Au2B Au1 158.5(13) . 5_657 ?
Au2B Au2B Au1 93.4(12) 5_657 . ?
Au2B Au2B C3 10.9(8) 5_657 . ?
Au2B Au2B N3 162.7(9) 5_657 5_657 ?
C3 Au2B Au1 97.6(5) 5_657 5_657 ?
C3 Au2B Au1 103.5(12) 5_657 . ?
C3 Au2B Au1 74.2(7) . 5_657 ?
C3 Au2B Au1 84.4(7) . . ?
C3 Au2B C3 170.4(6) 5_657 . ?
C3 Au2B N3 3.2(4) 5_657 5_657 ?
N3 Au2B Au1 100.2(5) 5_657 5_657 ?
N3 Au2B Au1 101.0(9) 5_657 . ?
N3 Au2B C3 173.6(4) 5_657 . ?
O1 Eu1 O1 126.93(14) . 2_656 ?
O1 Eu1 N1 69.30(10) . 2_656 ?
O1 Eu1 N1 69.30(10) 2_656 . ?
O1 Eu1 N1 75.27(11) 2_656 2_656 ?
O1 Eu1 N1 75.27(11) . . ?
O10 Eu1 O1 130.83(9) . . ?
O10 Eu1 O1 130.83(9) 2_656 2_656 ?
O10 Eu1 O1 77.01(9) 2_656 . ?
O10 Eu1 O1 77.01(9) . 2_656 ?
O10 Eu1 O10 122.61(14) . 2_656 ?
O10 Eu1 N1 79.78(10) 2_656 . ?
O10 Eu1 N1 146.16(10) . . ?
O10 Eu1 N1 79.78(10) . 2_656 ?
O10 Eu1 N1 146.16(10) 2_656 2_656 ?
O11 Eu1 O1 147.08(9) . 2_656 ?
O11 Eu1 O1 72.85(9) . . ?
O11 Eu1 O1 72.85(10) 2_656 2_656 ?
O11 Eu1 O1 147.08(9) 2_656 . ?
O11 Eu1 O10 75.07(9) 2_656 . ?
O11 Eu1 O10 75.06(9) . 2_656 ?
O11 Eu1 O10 70.89(9) 2_656 2_656 ?
O11 Eu1 O10 70.89(9) . . ?
O11 Eu1 O11 104.91(13) . 2_656 ?
O11 Eu1 N1 91.79(11) 2_656 . ?
O11 Eu1 N1 142.92(10) 2_656 2_656 ?
O11 Eu1 N1 91.79(11) . 2_656 ?
O11 Eu1 N1 142.92(10) . . ?
N1 Eu1 N1 94.28(17) 2_656 . ?
Eu1 O1 H1A 117(3) . . ?
Eu1 O1 H1B 119(3) . . ?
H1A O1 H1B 102(3) . . ?
H2A O2 H2B 108(3) . . ?
H3A O3 H3B 107(4) . . ?
N10 O10 Eu1 121.8(2) . . ?
N11 O11 Eu1 123.6(2) . . ?
C1 N1 Eu1 155.6(3) . . ?
N1 C1 Au1 174.2(4) . . ?
N2 C2 Au1 174.5(4) . . ?
Au2B C3 Au2B 9.6(6) 5_657 . ?
N3 C3 Au2A 178.9(6) . . ?
N3 C3 Au2B 172.8(7) . 5_657 ?
N3 C3 Au2B 177.5(5) . . ?
C11 C10 H10 119.8 . . ?
N10 C10 H10 119.8 . . ?
N10 C10 C11 120.3(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 121.9(4) . . ?
N10 C14 C13 119.2(4) . . ?
N10 C14 C15 118.7(3) . . ?
C16 C15 C14 122.4(4) . . ?
N11 C15 C14 117.9(3) . . ?
N11 C15 C16 119.5(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
N11 C19 C18 119.7(4) . . ?
N11 C19 H19 120.1 . . ?
C3 N3 Au2B 4.0(4) . 5_657 ?
O10 N10 C10 119.1(3) . . ?
O10 N10 C14 120.1(3) . . ?
C10 N10 C14 120.7(3) . . ?
O11 N11 C15 120.4(3) . . ?
O11 N11 C19 118.5(3) . . ?
C19 N11 C15 121.0(4) . . ?

_olex2_date_sample_completion    2021-05-07
_olex2_date_sample_data_collection 2021-05-07
_olex2_date_sample_submission    2021-05-07
_olex2_exptl_crystal_mounting_method 
'Parabar oil on a Duel-Thickness MiTiGen Micromount'
_olex2_submission_original_sample_id MLB7-1Eu
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_YbEW
_database_code_depnum_ccdc_archive 'CCDC 2223515'
loop_
_audit_author_name
_audit_author_address
'Matthew L. Brown'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-11-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
''
dleznoff@sfu.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C104 H80 Au12 N40 O24 Yb4), 2(C2 H6 O)'
_chemical_formula_sum            'C30 H32 Au3 N10 O8 Yb'
_chemical_formula_weight         1424.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.8939(6)
_cell_length_b                   17.9080(10)
_cell_length_c                   19.4630(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.5900(10)
_cell_angle_gamma                90
_cell_volume                     3743.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      45.243
_cell_measurement_theta_min      2.589
_shelx_estimated_absorpt_T_max   0.259
_shelx_estimated_absorpt_T_min   0.074
_exptl_absorpt_coefficient_mu    14.255
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.3553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1496 before and 0.0517 after correction. 
The Ratio of minimum to maximum transmission is 0.4744. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2612
_exptl_crystal_preparation       'Heavily cut, which is why it is irregular'
_exptl_crystal_recrystallization_method 'Slow evaporation of 1:1 EtOH:H2O'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42523
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          'Until cell remeasured from actual data'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6550
_reflns_number_total             7148
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.086
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.000292(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0208
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²+11.9405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0464
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H1A-N2_$1
 1.98 with sigma of 0.02
 H1A-O1 = H1B-O1
 0.815 with sigma of 0.02
 C10-H10 = C11-H11 = C12-H12 = C13-H13
 0.95 with sigma of 0.02
 C16-H16 = C17-H17 = C18-H18 = C19-H19
 0.95 with sigma of 0.02
 H1A-H1B
 1.29 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.84840(2) 0.65955(2) 0.46833(2) 0.01477(3) Uani 1 1 d . . . . .
Au2 Au 1.000000 0.500000 0.500000 0.02415(4) Uani 1 2 d S T P . .
Yb1 Yb 0.500000 0.55425(2) 0.250000 0.00772(3) Uani 1 2 d S T P . .
O1 O 0.41681(18) 0.65383(11) 0.30256(10) 0.0151(3) Uani 1 1 d D . . . .
H1A H 0.448(3) 0.6871(17) 0.3274(17) 0.023 Uiso 1 1 d DR . . . .
H1B H 0.3421(18) 0.657(2) 0.304(2) 0.023 Uiso 1 1 d DR . . . .
O2 O 0.1690(3) 0.65769(18) 0.30063(18) 0.0400(7) Uani 1 1 d . . . . .
H2 H 0.141(6) 0.618(4) 0.316(3) 0.060 Uiso 1 1 d R . . . .
O10 O 0.57105(16) 0.44813(10) 0.31552(9) 0.0128(3) Uani 1 1 d . . . . .
O11 O 0.34552(16) 0.51661(10) 0.30746(9) 0.0120(3) Uani 1 1 d . . . . .
N1 N 0.6661(2) 0.59754(13) 0.33941(12) 0.0165(4) Uani 1 1 d . . . . .
N2 N 0.9959(3) 0.73615(15) 0.60123(14) 0.0254(5) Uani 1 1 d D . . . .
N3 N 1.0601(3) 0.5217(2) 0.34932(19) 0.0423(8) Uani 1 1 d . . . . .
N10 N 0.56175(19) 0.43619(12) 0.38136(10) 0.0116(3) Uani 1 1 d . . . . .
N11 N 0.29904(19) 0.44794(12) 0.29819(11) 0.0117(3) Uani 1 1 d . . . . .
C1 C 0.7373(2) 0.61953(15) 0.38550(13) 0.0163(4) Uani 1 1 d . . . . .
C2 C 0.9455(3) 0.70640(17) 0.55242(14) 0.0194(5) Uani 1 1 d . . . . .
C3 C 1.0371(3) 0.5117(2) 0.4038(2) 0.0297(7) Uani 1 1 d . . . . .
C10 C 0.6623(2) 0.44744(16) 0.43152(14) 0.0180(5) Uani 1 1 d D . . . .
H10 H 0.733(3) 0.465(2) 0.414(2) 0.022 Uiso 1 1 d DR . . . .
C11 C 0.6564(3) 0.43284(17) 0.50088(14) 0.0221(5) Uani 1 1 d D . . . .
H11 H 0.727(3) 0.440(2) 0.5353(18) 0.027 Uiso 1 1 d DR . . . .
C12 C 0.5481(3) 0.40487(17) 0.51890(14) 0.0230(5) Uani 1 1 d D . . . .
H12 H 0.542(4) 0.392(2) 0.5653(12) 0.028 Uiso 1 1 d DR . . . .
C13 C 0.4469(3) 0.39264(16) 0.46709(14) 0.0186(5) Uani 1 1 d D . . . .
H13 H 0.370(2) 0.373(2) 0.475(2) 0.022 Uiso 1 1 d DR . . . .
C14 C 0.4529(2) 0.40921(14) 0.39799(13) 0.0129(4) Uani 1 1 d . . . . .
C15 C 0.3488(2) 0.39203(14) 0.34159(12) 0.0134(4) Uani 1 1 d . . . . .
C16 C 0.2956(3) 0.32192(16) 0.33401(16) 0.0213(5) Uani 1 1 d D . . . .
H16 H 0.333(4) 0.2842(19) 0.3648(18) 0.026 Uiso 1 1 d DR . . . .
C17 C 0.1956(3) 0.30790(18) 0.28136(18) 0.0258(6) Uani 1 1 d D . . . .
H17 H 0.161(4) 0.2594(14) 0.274(2) 0.031 Uiso 1 1 d DR . . . .
C18 C 0.1502(3) 0.36549(19) 0.23702(16) 0.0241(6) Uani 1 1 d D . . . .
H18 H 0.081(3) 0.363(3) 0.2016(17) 0.029 Uiso 1 1 d DR . . . .
C19 C 0.2016(2) 0.43618(17) 0.24678(14) 0.0182(5) Uani 1 1 d D . . . .
H19 H 0.172(4) 0.4767(17) 0.2173(18) 0.022 Uiso 1 1 d DR . . . .
C21 C 0.1008(4) 0.7127(3) 0.3320(3) 0.0432(9) Uani 1 1 d . . . . .
H21A H 0.014380 0.694951 0.330668 0.052 Uiso 1 1 calc R . . . .
H21B H 0.097263 0.759376 0.304451 0.052 Uiso 1 1 calc R . . . .
C22 C 0.1570(5) 0.7290(3) 0.4051(3) 0.0514(12) Uani 1 1 d . . . . .
H22A H 0.242475 0.746782 0.406777 0.077 Uiso 1 1 calc GR . . . .
H22B H 0.157667 0.683416 0.433085 0.077 Uiso 1 1 calc GR . . . .
H22C H 0.107912 0.767506 0.423925 0.077 Uiso 1 1 calc GR . . . .


_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 3.30638(18) . ?
Au1 C1 1.981(3) . ?
Au1 C2 1.981(3) . ?
Au2 C3 1.990(4) . ?
Au2 C3 1.990(4) 5_766 ?
Yb1 O1 2.3143(18) . ?
Yb1 O1 2.3143(18) 2_655 ?
Yb1 O10 2.3471(18) 2_655 ?
Yb1 O10 2.3470(18) . ?
Yb1 O11 2.2725(18) . ?
Yb1 O11 2.2725(18) 2_655 ?
Yb1 N1 2.419(2) . ?
Yb1 N1 2.419(2) 2_655 ?
O1 H1A 0.806(14) . ?
O1 H1B 0.822(18) . ?
O1 N2 2.775(3) 7_666 ?
O2 H2 0.85(7) . ?
O2 C21 1.430(5) . ?
O10 N10 1.320(3) . ?
O11 N11 1.331(3) . ?
N1 C1 1.154(3) . ?
N2 C2 1.146(4) . ?
N3 C3 1.144(5) . ?
N10 C10 1.355(3) . ?
N10 C14 1.368(3) . ?
N11 C15 1.363(3) . ?
N11 C19 1.349(3) . ?
C10 H10 0.942(18) . ?
C10 C11 1.387(4) . ?
C11 H11 0.941(19) . ?
C11 C12 1.380(4) . ?
C12 H12 0.946(19) . ?
C12 C13 1.382(4) . ?
C13 H13 0.942(18) . ?
C13 C14 1.389(3) . ?
C14 C15 1.473(3) . ?
C15 C16 1.381(4) . ?
C16 H16 0.949(19) . ?
C16 C17 1.388(5) . ?
C17 H17 0.950(19) . ?
C17 C18 1.382(5) . ?
C18 H18 0.932(19) . ?
C18 C19 1.384(4) . ?
C19 H19 0.948(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.482(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Au2 93.29(8) . . ?
C2 Au1 Au2 91.76(9) . . ?
C2 Au1 C1 174.22(11) . . ?
Au1 Au2 Au1 180.0 . 5_766 ?
C3 Au2 Au1 84.68(11) . . ?
C3 Au2 Au1 84.68(11) 5_766 5_766 ?
C3 Au2 Au1 95.32(11) 5_766 . ?
C3 Au2 Au1 95.32(11) . 5_766 ?
C3 Au2 C3 180.00(5) . 5_766 ?
O1 Yb1 O1 79.20(10) . 2_655 ?
O1 Yb1 O10 138.25(6) 2_655 . ?
O1 Yb1 O10 120.11(7) 2_655 2_655 ?
O1 Yb1 O10 138.25(6) . 2_655 ?
O1 Yb1 O10 120.11(7) . . ?
O1 Yb1 N1 76.71(7) . 2_655 ?
O1 Yb1 N1 74.70(7) . . ?
O1 Yb1 N1 76.71(7) 2_655 . ?
O1 Yb1 N1 74.70(7) 2_655 2_655 ?
O10 Yb1 O10 71.86(9) . 2_655 ?
O10 Yb1 N1 142.16(7) . 2_655 ?
O10 Yb1 N1 74.29(7) . . ?
O10 Yb1 N1 142.16(7) 2_655 . ?
O10 Yb1 N1 74.29(7) 2_655 2_655 ?
O11 Yb1 O1 68.56(7) . . ?
O11 Yb1 O1 145.35(7) . 2_655 ?
O11 Yb1 O1 68.56(7) 2_655 2_655 ?
O11 Yb1 O1 145.35(7) 2_655 . ?
O11 Yb1 O10 79.80(6) 2_655 . ?
O11 Yb1 O10 79.80(6) . 2_655 ?
O11 Yb1 O10 72.34(6) 2_655 2_655 ?
O11 Yb1 O10 72.34(6) . . ?
O11 Yb1 O11 145.49(9) 2_655 . ?
O11 Yb1 N1 85.56(7) 2_655 . ?
O11 Yb1 N1 105.51(7) . . ?
O11 Yb1 N1 105.51(7) 2_655 2_655 ?
O11 Yb1 N1 85.57(7) . 2_655 ?
N1 Yb1 N1 142.63(11) 2_655 . ?
Yb1 O1 H1A 133(3) . . ?
Yb1 O1 H1B 122(3) . . ?
Yb1 O1 N2 136.88(10) . 7_666 ?
H1A O1 H1B 104(3) . . ?
N2 O1 H1A 7(3) 7_666 . ?
N2 O1 H1B 99(3) 7_666 . ?
C21 O2 H2 101(4) . . ?
N10 O10 Yb1 125.95(14) . . ?
N11 O11 Yb1 120.24(14) . . ?
C1 N1 Yb1 174.0(2) . . ?
O10 N10 C10 119.5(2) . . ?
O10 N10 C14 119.8(2) . . ?
C10 N10 C14 120.7(2) . . ?
O11 N11 C15 119.5(2) . . ?
O11 N11 C19 118.7(2) . . ?
C19 N11 C15 121.9(2) . . ?
N1 C1 Au1 175.4(2) . . ?
N2 C2 Au1 176.0(3) . . ?
N3 C3 Au2 176.9(4) . . ?
N10 C10 H10 114(3) . . ?
N10 C10 C11 120.7(3) . . ?
C11 C10 H10 125(3) . . ?
C10 C11 H11 120(3) . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120(3) . . ?
C11 C12 H12 122(3) . . ?
C11 C12 C13 119.0(2) . . ?
C13 C12 H12 119(3) . . ?
C12 C13 H13 125(3) . . ?
C12 C13 C14 120.8(3) . . ?
C14 C13 H13 115(3) . . ?
N10 C14 C13 119.2(2) . . ?
N10 C14 C15 119.2(2) . . ?
C13 C14 C15 121.5(2) . . ?
N11 C15 C14 119.1(2) . . ?
N11 C15 C16 119.0(2) . . ?
C16 C15 C14 121.8(2) . . ?
C15 C16 H16 117(3) . . ?
C15 C16 C17 120.5(3) . . ?
C17 C16 H16 123(3) . . ?
C16 C17 H17 122(3) . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 H17 120(3) . . ?
C17 C18 H18 126(3) . . ?
C17 C18 C19 120.1(3) . . ?
C19 C18 H18 114(3) . . ?
N11 C19 C18 119.7(3) . . ?
N11 C19 H19 119(3) . . ?
C18 C19 H19 122(3) . . ?
O2 C21 H21A 109.1 . . ?
O2 C21 H21B 109.1 . . ?
O2 C21 C22 112.6(4) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_olex2_date_sample_completion    2018-04-20
_olex2_date_sample_data_collection 2018-04-20
_olex2_date_sample_submission    2018-04-20
_olex2_exptl_crystal_mounting_method '100 um duel-thickness MiTigen Micromount'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_YbWater6
_database_code_depnum_ccdc_archive 'CCDC 2223512'
loop_
_audit_author_name
_audit_author_address
'Matthew L. Brown'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CRYSS02_YbWater6            
;
PROBLEM: The value of _exptl_crystal_size_max is > 1.0
RESPONSE: Was experimenting with very large crystals based on 
	T. Schulz, K. Meindl, D. Leusser, D. Stern, J. Graf, C. Michaelsen, 
	M. Ruf, G. M. Sheldrick and D. Stalke, 	A comparison of a microfocus
	X-ray source and a conventional sealed tube for crystal structure 
	determinationJ. Appl. Cryst. (2009). 42, 885-891, 
	DOI: 10.1107/S0021889809030921
;
_vrf_PLAT420_YbWater6            
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3A      .     Please Check 
RESPONSE: This is expected: There is no space for anything to bond to,
	there is nothing for H3A to bond to, and the TGA indicates this water leaves 
	at very low temperature, which would support the lack of a bond.
;
# end Validation Reply Form
_audit_creation_date             2022-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
dleznoff@sfu.ca
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C20 H16 Yb1 N4 O4), 3(C2 Au1 N2), 6(H2 O)'
_chemical_formula_sum            'C26 H28 Au3 N10 O10 Yb'
_chemical_formula_weight         1404.52
_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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   7.7711(13)
_cell_length_b                   19.156(3)
_cell_length_c                   23.765(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.030(3)
_cell_angle_gamma                90
_cell_volume                     3537.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.948
_cell_measurement_theta_min      2.732
_shelx_estimated_absorpt_T_max   0.263
_shelx_estimated_absorpt_T_min   0.022
_exptl_absorpt_coefficient_mu    15.090
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.2926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
	SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
	R2(int) was 0.1466 before and 0.0588 after correction. 
	The Ratio of minimum to maximum transmission is 0.3919.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2564
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Slow evaporation from water'
_exptl_crystal_size_max          1.044
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.121
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42442
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.131
_diffrn_reflns_theta_min         1.714
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  
'horizontally mounted graphite crystal (Triumph Monochromator, parallel)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4271
_reflns_number_total             4774
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009) and 
ShelxLE (Hübschle et al., 2011)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.300
_refine_diff_density_min         -1.796
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4774
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.067
_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)+(0.0145P)²+29.4475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0538
_refine_special_details          ?
_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
 O1-H1A = O1-H1B = O2_$1-H2A_$1 = O2_$1-H2B_$1 = O3_$2-H3A_$2 = O3_$2-H3B_$2
 0.9 with sigma of 0.02
 H2A-H3B_$3
 2.2 with sigma of 0.02
 H1A-H1B
 1.424 with sigma of 0.04
 H2A-H2B
 1.409 with sigma of 0.04
 H3A-H3B
 1.423 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Au2A \\sim Au2B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Rigid body (RIGU) restrains
 Au2A, Au2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Au2B)=0.5*(1-FVAR(2))
 Sof(Au2A)=0.5*FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.46267(2) -0.02962(2) 0.87014(2) 0.01986(5) Uani 1 1 d . . . . .
Au2A Au 0.500000 0.000000 1.000000 0.0201(7) Uani 0.679(18) 2 d S TU P A 1
Au2B Au 0.566(2) 0.0141(4) 0.9898(3) 0.0294(16) Uani 0.161(9) 1 d . U . A 2
Yb1 Yb 0.500000 0.21000(2) 0.750000 0.01285(6) Uani 1 2 d S T P . .
O1 O 0.7714(4) 0.15478(16) 0.75527(12) 0.0193(6) Uani 1 1 d D . . . .
H1A H 0.837(5) 0.164(3) 0.7260(13) 0.029 Uiso 1 1 d DR . . . .
H1B H 0.832(6) 0.165(3) 0.7855(12) 0.029 Uiso 1 1 d DR . . . .
O2 O 0.9740(4) 0.17471(16) 0.66209(13) 0.0232(6) Uani 1 1 d D . . . .
H2A H 0.936(7) 0.152(2) 0.6327(15) 0.035 Uiso 1 1 d DR . . . .
H2B H 0.975(7) 0.2191(11) 0.653(2) 0.035 Uiso 1 1 d DR . . . .
O3 O -0.1594(7) -0.1060(3) 1.0719(2) 0.0679(16) Uani 1 1 d D . . . .
H3A H -0.248(6) -0.077(3) 1.065(4) 0.102 Uiso 1 1 d DR . . . .
H3B H -0.063(4) -0.084(4) 1.058(3) 0.102 Uiso 1 1 d DR . . . .
O10 O 0.3605(4) 0.26641(15) 0.67684(11) 0.0164(6) Uani 1 1 d . . . . .
O11 O 0.6944(4) 0.28259(15) 0.70786(12) 0.0176(6) Uani 1 1 d . . . . .
N1 N 0.4737(5) 0.1231(2) 0.82391(15) 0.0223(8) Uani 1 1 d . . . . .
C1 C 0.4635(6) 0.0689(2) 0.84353(17) 0.0195(8) Uani 1 1 d . . . . .
C2 C 0.4738(6) -0.1312(2) 0.88628(18) 0.0236(9) Uani 1 1 d . . . . .
C3 C 0.2683(10) -0.0381(4) 1.0163(3) 0.0496(16) Uani 1 1 d . . . . .
C10 C 0.3642(6) 0.2172(2) 0.58757(17) 0.0211(9) Uani 1 1 d . . . . .
H10 H 0.285031 0.182505 0.599216 0.025 Uiso 1 1 calc R . . . .
C11 C 0.4220(6) 0.2177(2) 0.53256(18) 0.0227(9) Uani 1 1 d . . . . .
H11 H 0.384402 0.182584 0.506909 0.027 Uiso 1 1 calc R . . . .
C12 C 0.5331(6) 0.2686(3) 0.51516(18) 0.0256(9) Uani 1 1 d . . . . .
H12 H 0.571915 0.269450 0.477483 0.031 Uiso 1 1 calc R . . . .
C13 C 0.5878(6) 0.3188(2) 0.55363(17) 0.0224(9) Uani 1 1 d . . . . .
H13 H 0.664388 0.354463 0.542144 0.027 Uiso 1 1 calc R . . . .
C14 C 0.5316(5) 0.3172(2) 0.60873(17) 0.0180(8) Uani 1 1 d . . . . .
C15 C 0.5840(5) 0.3708(2) 0.65001(17) 0.0174(8) Uani 1 1 d . . . . .
C16 C 0.5630(6) 0.4414(2) 0.63926(19) 0.0225(9) Uani 1 1 d . . . . .
H16 H 0.506213 0.456226 0.605601 0.027 Uiso 1 1 calc R . . . .
C17 C 0.6244(6) 0.4903(2) 0.6774(2) 0.0287(10) Uani 1 1 d . . . . .
H17 H 0.611215 0.538754 0.669981 0.034 Uiso 1 1 calc R . . . .
C18 C 0.7060(6) 0.4676(2) 0.7267(2) 0.0281(10) Uani 1 1 d . . . . .
H18 H 0.747640 0.500544 0.753521 0.034 Uiso 1 1 calc R . . . .
C19 C 0.7260(6) 0.3970(2) 0.73652(18) 0.0229(9) Uani 1 1 d . . . . .
H19 H 0.782261 0.381365 0.770032 0.027 Uiso 1 1 calc R . . . .
N2 N 0.4899(6) -0.1903(2) 0.89208(17) 0.0278(8) Uani 1 1 d . . . . .
N3 N 0.1401(10) -0.0601(4) 1.0269(3) 0.076(2) Uani 1 1 d . . . . .
N10 N 0.4208(4) 0.26626(18) 0.62455(14) 0.0168(7) Uani 1 1 d . . . . .
N11 N 0.6656(4) 0.35005(18) 0.69852(14) 0.0161(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2A 3.1461(5) . ?
Au1 Au2B 3.058(2) . ?
Au1 Au2B 3.352(7) 5_657 ?
Au1 C1 1.991(4) . ?
Au1 C2 1.984(5) . ?
Au2A C3 1.987(8) 5_657 ?
Au2A C3 1.987(8) . ?
Au2B Au2B 1.26(4) 5_657 ?
Au2B C3 1.38(2) 5_657 ?
Au2B C3 2.604(19) . ?
Au2B N3 2.490(19) 5_657 ?
Yb1 O1 2.361(3) . ?
Yb1 O1 2.361(3) 2_656 ?
Yb1 O10 2.302(3) 2_656 ?
Yb1 O10 2.302(3) . ?
Yb1 O11 2.296(3) 2_656 ?
Yb1 O11 2.296(3) . ?
Yb1 N1 2.431(4) . ?
Yb1 N1 2.431(4) 2_656 ?
O1 H1A 0.891(19) . ?
O1 H1B 0.876(19) . ?
O2 H2A 0.871(19) . ?
O2 H2B 0.878(19) . ?
O3 H3A 0.90(2) . ?
O3 H3B 0.92(2) . ?
O10 N10 1.336(4) . ?
O11 N11 1.330(4) . ?
N1 C1 1.142(6) . ?
C2 N2 1.148(6) . ?
C3 N3 1.115(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(6) . ?
C10 N10 1.355(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(6) . ?
C14 C15 1.472(6) . ?
C14 N10 1.359(5) . ?
C15 C16 1.385(6) . ?
C15 N11 1.365(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(7) . ?
C19 H19 0.9500 . ?
C19 N11 1.353(5) . ?

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
Au2A Au1 Au2B 10.5(3) . 5_657 ?
C1 Au1 Au2A 98.04(12) . . ?
C1 Au1 Au2B 91.9(2) . . ?
C1 Au1 Au2B 103.42(17) . 5_657 ?
C2 Au1 Au2A 89.10(12) . . ?
C2 Au1 Au2B 94.54(19) . . ?
C2 Au1 Au2B 84.17(17) . 5_657 ?
C2 Au1 C1 172.11(18) . . ?
Au1 Au2A Au1 180.0 5_657 . ?
C3 Au2A Au1 93.25(18) . . ?
C3 Au2A Au1 93.25(18) 5_657 5_657 ?
C3 Au2A Au1 86.75(18) . 5_657 ?
C3 Au2A Au1 86.75(18) 5_657 . ?
C3 Au2A C3 180.0(4) 5_657 . ?
Au1 Au2B Au1 158.0(6) . 5_657 ?
Au2B Au2B Au1 92.3(4) 5_657 . ?
Au2B Au2B C3 9.6(3) 5_657 . ?
Au2B Au2B N3 165.1(3) 5_657 5_657 ?
C3 Au2B Au1 98.8(3) 5_657 5_657 ?
C3 Au2B Au1 102.9(6) 5_657 . ?
C3 Au2B Au1 73.8(4) . 5_657 ?
C3 Au2B Au1 84.3(3) . . ?
C3 Au2B C3 171.2(3) 5_657 . ?
C3 Au2B N3 3.5(4) 5_657 5_657 ?
N3 Au2B Au1 101.8(3) 5_657 5_657 ?
N3 Au2B Au1 100.0(4) 5_657 . ?
N3 Au2B C3 174.7(3) 5_657 . ?
O1 Yb1 O1 126.75(15) . 2_656 ?
O1 Yb1 N1 75.02(12) . . ?
O1 Yb1 N1 75.02(12) 2_656 2_656 ?
O1 Yb1 N1 69.20(11) 2_656 . ?
O1 Yb1 N1 69.20(11) . 2_656 ?
O10 Yb1 O1 131.20(10) . . ?
O10 Yb1 O1 131.20(10) 2_656 2_656 ?
O10 Yb1 O1 76.23(10) 2_656 . ?
O10 Yb1 O1 76.23(10) . 2_656 ?
O10 Yb1 O10 124.01(15) . 2_656 ?
O10 Yb1 N1 145.34(11) 2_656 2_656 ?
O10 Yb1 N1 79.64(11) . 2_656 ?
O10 Yb1 N1 145.34(11) . . ?
O10 Yb1 N1 79.64(11) 2_656 . ?
O11 Yb1 O1 72.56(10) 2_656 2_656 ?
O11 Yb1 O1 147.39(10) 2_656 . ?
O11 Yb1 O1 147.39(10) . 2_656 ?
O11 Yb1 O1 72.56(10) . . ?
O11 Yb1 O10 72.01(10) . . ?
O11 Yb1 O10 72.01(10) 2_656 2_656 ?
O11 Yb1 O10 74.96(10) . 2_656 ?
O11 Yb1 O10 74.96(10) 2_656 . ?
O11 Yb1 O11 105.48(15) 2_656 . ?
O11 Yb1 N1 91.99(12) . 2_656 ?
O11 Yb1 N1 142.57(11) . . ?
O11 Yb1 N1 91.99(12) 2_656 . ?
O11 Yb1 N1 142.57(11) 2_656 2_656 ?
N1 Yb1 N1 93.60(18) . 2_656 ?
Yb1 O1 H1A 113(3) . . ?
Yb1 O1 H1B 114(3) . . ?
H1A O1 H1B 106(4) . . ?
H2A O2 H2B 107(4) . . ?
H3A O3 H3B 106(4) . . ?
N10 O10 Yb1 122.2(2) . . ?
N11 O11 Yb1 123.4(2) . . ?
C1 N1 Yb1 157.7(3) . . ?
N1 C1 Au1 173.1(4) . . ?
N2 C2 Au1 174.3(4) . . ?
Au2B C3 Au2B 8.8(3) 5_657 . ?
N3 C3 Au2A 177.9(7) . . ?
N3 C3 Au2B 172.2(8) . 5_657 ?
N3 C3 Au2B 179.0(7) . . ?
C11 C10 H10 120.0 . . ?
N10 C10 H10 120.0 . . ?
N10 C10 C11 119.9(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.7(4) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 121.7(4) . . ?
N10 C14 C13 119.2(4) . . ?
N10 C14 C15 119.1(4) . . ?
C16 C15 C14 121.8(4) . . ?
N11 C15 C14 118.6(4) . . ?
N11 C15 C16 119.5(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
N11 C19 C18 120.1(4) . . ?
N11 C19 H19 119.9 . . ?
C3 N3 Au2B 4.3(4) . 5_657 ?
O10 N10 C10 119.3(3) . . ?
O10 N10 C14 119.4(3) . . ?
C10 N10 C14 121.3(4) . . ?
O11 N11 C15 119.9(3) . . ?
O11 N11 C19 118.6(3) . . ?
C19 N11 C15 121.4(4) . . ?

_olex2_date_sample_completion    2019-04-18
_olex2_date_sample_data_collection 2019-04-18
_olex2_date_sample_submission    2019-04-18
_olex2_exptl_crystal_mounting_method 'Directly plucked from Mother Liqour '
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TbEW
_database_code_depnum_ccdc_archive 'CCDC 2223517'
loop_
_audit_author_name
_audit_author_address
'Matthew L. Brown'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_audit_creation_date             2020-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
dleznoff@sfu.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
;
0.5(C52 H32 Au6 Tb2 N20 O8), 2(C2 H6 O), 2(H2 O)
;
_chemical_formula_sum            'C30 H32 Au3 N10 O8 Tb'
_chemical_formula_weight         1410.47
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.8870(7)
_cell_length_b                   18.0157(13)
_cell_length_c                   19.5884(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.626(3)
_cell_angle_gamma                90
_cell_volume                     3787.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.948
_cell_measurement_theta_min      2.307
_shelx_estimated_absorpt_T_max   0.552
_shelx_estimated_absorpt_T_min   0.032
_exptl_absorpt_coefficient_mu    13.487
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.3665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1635 before and 0.0828 after correction. 
The Ratio of minimum to maximum transmission is 0.4904. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.473
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2592
_exptl_crystal_preparation       
'Slow evaporation from 50:50 EtOH:H2O,Luminescent'
_exptl_crystal_recrystallization_method 'Slow evaporation from 50:50 EtOH:H2O'
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67387
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.109
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed tube'
_diffrn_special_details          'Cell remeasured from collected data'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3432
_reflns_number_total             3878
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 & ShelxLE'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.124
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.339
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3878
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0737P)²+196.4647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1307
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H2-N3
 2.18 with sigma of 0.02
 H1A-H1B
 1.31 with sigma of 0.02
 O1-H1A = O1-H1B
 0.82 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
3.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.14937(3) 0.34063(2) 0.03029(2) 0.01883(14) Uani 1 1 d . . . . .
Tb1 Tb 0.500000 0.44716(4) 0.250000 0.01126(17) Uani 1 2 d S T P . .
O1 O 0.4142(7) 0.3463(4) 0.3037(4) 0.0180(15) Uani 1 1 d D . . . .
H1A H 0.445(9) 0.310(5) 0.326(6) 0.027 Uiso 1 1 d DR . . . .
H1B H 0.340(3) 0.345(6) 0.307(7) 0.027 Uiso 1 1 d DR . . . .
N1 N 0.3291(8) 0.4020(5) 0.1587(4) 0.0196(18) Uani 1 1 d . . . . .
C1 C 0.2601(9) 0.3824(6) 0.1130(5) 0.021(2) Uani 1 1 d . . . . .
Au2 Au 0.000000 0.500000 0.500000 0.02882(19) Uani 1 2 d S T P . .
O2 O 0.1668(9) 0.3449(6) 0.3020(6) 0.048(3) Uani 1 1 d . . . . .
H2 H 0.157893 0.386868 0.319211 0.073 Uiso 1 1 calc DGR . . . .
N2 N 0.0032(10) 0.2636(6) -0.1014(5) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.0527(10) 0.2938(7) -0.0529(5) 0.023(2) Uani 1 1 d . . . . .
N3 N 0.0580(11) 0.4823(9) 0.3498(7) 0.050(3) Uani 1 1 d D . . . .
C3 C 0.0351(11) 0.4927(8) 0.4046(7) 0.034(3) Uani 1 1 d . . . . .
O10 O 0.3427(6) 0.4869(4) 0.3092(4) 0.0169(14) Uani 1 1 d . . . . .
N10 N 0.2985(7) 0.5544(5) 0.3000(4) 0.0162(17) Uani 1 1 d . . . . .
C10 C 0.2008(9) 0.5681(7) 0.2489(5) 0.021(2) Uani 1 1 d . . . . .
H10 H 0.165408 0.528965 0.219561 0.025 Uiso 1 1 calc R . . . .
O11 O 0.5719(6) 0.5542(4) 0.3165(3) 0.0177(15) Uani 1 1 d . . . . .
N11 N 0.5628(7) 0.5653(5) 0.3827(4) 0.0157(17) Uani 1 1 d . . . . .
C11 C 0.1532(10) 0.6384(7) 0.2395(6) 0.025(2) Uani 1 1 d . . . . .
H11 H 0.086979 0.647986 0.202385 0.030 Uiso 1 1 calc R . . . .
C12 C 0.2002(11) 0.6958(7) 0.2832(6) 0.028(2) Uani 1 1 d . . . . .
H12 H 0.165899 0.744386 0.277731 0.034 Uiso 1 1 calc R . . . .
C13 C 0.2990(11) 0.6796(7) 0.3353(6) 0.026(2) Uani 1 1 d . . . . .
H13 H 0.332542 0.717768 0.366405 0.031 Uiso 1 1 calc R . . . .
C14 C 0.3494(9) 0.6100(6) 0.3430(5) 0.0161(19) Uani 1 1 d . . . . .
C15 C 0.4534(9) 0.5917(6) 0.3995(5) 0.017(2) Uani 1 1 d . . . . .
C16 C 0.4465(10) 0.6078(6) 0.4676(5) 0.021(2) Uani 1 1 d . . . . .
H16 H 0.372008 0.628053 0.479161 0.025 Uiso 1 1 calc R . . . .
C17 C 0.5478(11) 0.5946(7) 0.5193(6) 0.028(2) Uani 1 1 d . . . . .
H17 H 0.542707 0.604614 0.566355 0.034 Uiso 1 1 calc R . . . .
C18 C 0.6573(11) 0.5663(7) 0.5012(6) 0.030(3) Uani 1 1 d . . . . .
H18 H 0.726879 0.555483 0.535937 0.036 Uiso 1 1 calc R . . . .
C19 C 0.6635(10) 0.5543(6) 0.4321(6) 0.022(2) Uani 1 1 d . . . . .
H19 H 0.739483 0.538091 0.419257 0.027 Uiso 1 1 calc R . . . .
C21 C 0.0998(14) 0.2920(12) 0.3333(10) 0.062(5) Uani 1 1 d . . . . .
H21A H 0.091362 0.246574 0.304427 0.075 Uiso 1 1 calc R . . . .
H21B H 0.014968 0.311484 0.333810 0.075 Uiso 1 1 calc R . . . .
C22 C 0.1543(17) 0.2720(13) 0.4027(11) 0.073(6) Uani 1 1 d . . . . .
H22A H 0.237309 0.250882 0.402784 0.110 Uiso 1 1 calc GR . . . .
H22B H 0.101462 0.235182 0.420571 0.110 Uiso 1 1 calc GR . . . .
H22C H 0.161407 0.316248 0.432206 0.110 Uiso 1 1 calc GR . . . .


_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 C1 1.997(11) . ?
Au1 Au2 3.3042(5) 2 ?
Au1 C2 1.975(10) . ?
Tb1 O1 2.367(7) 2_655 ?
Tb1 O1 2.367(7) . ?
Tb1 N1 2.492(8) . ?
Tb1 N1 2.492(8) 2_655 ?
Tb1 O10 2.335(7) 2_655 ?
Tb1 O10 2.335(7) . ?
Tb1 O11 2.385(7) 2_655 ?
Tb1 O11 2.385(7) . ?
O1 H1A 0.82(2) . ?
O1 H1B 0.82(2) . ?
N1 C1 1.125(14) . ?
Au2 C3 1.974(13) 5_566 ?
Au2 C3 1.974(13) . ?
O2 H2 0.8400 . ?
O2 C21 1.402(18) . ?
N2 C2 1.147(14) . ?
N3 C3 1.158(18) . ?
O10 N10 1.308(11) . ?
N10 C10 1.356(13) . ?
N10 C14 1.366(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(16) . ?
O11 N11 1.331(10) . ?
N11 C15 1.372(13) . ?
N11 C19 1.350(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(16) . ?
C14 C15 1.482(13) . ?
C15 C16 1.380(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(16) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.44(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Au2 91.8(3) . 2 ?
C2 Au1 C1 174.8(4) . . ?
C2 Au1 Au2 92.6(3) . 2 ?
O1 Tb1 O1 79.8(4) . 2_655 ?
O1 Tb1 N1 74.5(3) . 2_655 ?
O1 Tb1 N1 76.4(3) 2_655 2_655 ?
O1 Tb1 N1 76.4(3) . . ?
O1 Tb1 N1 74.5(3) 2_655 . ?
O1 Tb1 O11 119.7(2) . . ?
O1 Tb1 O11 138.2(2) . 2_655 ?
O1 Tb1 O11 138.2(2) 2_655 . ?
O1 Tb1 O11 119.7(2) 2_655 2_655 ?
N1 Tb1 N1 141.9(4) . 2_655 ?
O10 Tb1 O1 146.3(3) 2_655 . ?
O10 Tb1 O1 68.8(3) 2_655 2_655 ?
O10 Tb1 O1 68.8(3) . . ?
O10 Tb1 O1 146.3(3) . 2_655 ?
O10 Tb1 N1 105.4(3) . 2_655 ?
O10 Tb1 N1 86.3(3) . . ?
O10 Tb1 N1 86.3(3) 2_655 2_655 ?
O10 Tb1 N1 105.4(3) 2_655 . ?
O10 Tb1 O10 144.3(4) 2_655 . ?
O10 Tb1 O11 71.4(2) . . ?
O10 Tb1 O11 79.8(2) . 2_655 ?
O10 Tb1 O11 79.8(2) 2_655 . ?
O10 Tb1 O11 71.4(2) 2_655 2_655 ?
O11 Tb1 N1 74.6(3) . 2_655 ?
O11 Tb1 N1 142.5(3) 2_655 2_655 ?
O11 Tb1 N1 74.6(3) 2_655 . ?
O11 Tb1 N1 142.5(3) . . ?
O11 Tb1 O11 72.1(4) . 2_655 ?
Tb1 O1 H1A 133(7) . . ?
Tb1 O1 H1B 121(7) . . ?
H1A O1 H1B 105(3) . . ?
C1 N1 Tb1 173.1(8) . . ?
N1 C1 Au1 174.7(10) . . ?
Au1 Au2 Au1 180.000(13) 2 6_566 ?
C3 Au2 Au1 86.5(4) 5_566 6_566 ?
C3 Au2 Au1 93.5(4) . 6_566 ?
C3 Au2 Au1 93.5(4) 5_566 2 ?
C3 Au2 Au1 86.5(4) . 2 ?
C3 Au2 C3 180.00(15) . 5_566 ?
C21 O2 H2 109.5 . . ?
N2 C2 Au1 175.5(10) . . ?
N3 C3 Au2 174.3(13) . . ?
N10 O10 Tb1 120.0(5) . . ?
O10 N10 C10 119.8(9) . . ?
O10 N10 C14 119.7(8) . . ?
C10 N10 C14 120.5(9) . . ?
N10 C10 H10 120.0 . . ?
N10 C10 C11 120.1(10) . . ?
C11 C10 H10 120.0 . . ?
N11 O11 Tb1 125.7(6) . . ?
O11 N11 C15 119.6(8) . . ?
O11 N11 C19 119.5(8) . . ?
C19 N11 C15 120.8(8) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(10) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 121.3 . . ?
C13 C12 C11 117.3(11) . . ?
C13 C12 H12 121.3 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.5(11) . . ?
C14 C13 H13 119.2 . . ?
N10 C14 C15 118.5(9) . . ?
C13 C14 N10 119.4(9) . . ?
C13 C14 C15 122.0(10) . . ?
N11 C15 C14 118.9(8) . . ?
N11 C15 C16 119.7(9) . . ?
C16 C15 C14 121.1(9) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(10) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.1(10) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(10) . . ?
C19 C18 H18 120.4 . . ?
N11 C19 C18 120.8(10) . . ?
N11 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
O2 C21 H21A 108.5 . . ?
O2 C21 H21B 108.5 . . ?
O2 C21 C22 114.9(15) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O10 N10 C10 89.3(9) . . . . ?
Tb1 O10 N10 C14 -92.2(9) . . . . ?
Tb1 O11 N11 C15 -82.1(10) . . . . ?
Tb1 O11 N11 C19 101.3(9) . . . . ?
O10 N10 C10 C11 179.3(9) . . . . ?
O10 N10 C14 C13 -176.9(9) . . . . ?
O10 N10 C14 C15 -0.4(13) . . . . ?
N10 C10 C11 C12 -2.5(16) . . . . ?
N10 C14 C15 N11 62.6(13) . . . . ?
N10 C14 C15 C16 -124.2(11) . . . . ?
C10 N10 C14 C13 1.6(14) . . . . ?
C10 N10 C14 C15 178.1(9) . . . . ?
C10 C11 C12 C13 1.8(16) . . . . ?
O11 N11 C15 C14 -2.5(14) . . . . ?
O11 N11 C15 C16 -175.8(9) . . . . ?
O11 N11 C19 C18 179.2(10) . . . . ?
N11 C15 C16 C17 -2.7(16) . . . . ?
C11 C12 C13 C14 0.6(17) . . . . ?
C12 C13 C14 N10 -2.3(16) . . . . ?
C12 C13 C14 C15 -178.7(10) . . . . ?
C13 C14 C15 N11 -121.1(11) . . . . ?
C13 C14 C15 C16 52.2(15) . . . . ?
C14 N10 C10 C11 0.8(14) . . . . ?
C14 C15 C16 C17 -175.9(10) . . . . ?
C15 N11 C19 C18 2.7(16) . . . . ?
C15 C16 C17 C18 1.4(17) . . . . ?
C16 C17 C18 C19 1.9(18) . . . . ?
C17 C18 C19 N11 -4.0(18) . . . . ?
C19 N11 C15 C14 174.0(10) . . . . ?
C19 N11 C15 C16 0.7(15) . . . . ?

