# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_dwb1701a
_database_code_depnum_ccdc_archive 'CCDC 1991483'
loop_
_audit_author_name
_audit_author_address
'Adrian Whitwood'
;University of York
United Kingdom
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-12-02 downloaded from the CCDC.
;
_audit_creation_date             2019-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H59 Au Cl N O2'
_chemical_formula_sum            'C41 H59 Au Cl N O2'
_chemical_formula_weight         830.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41 H59 Au1 Cl1 N1 O2'
_chemical_oxdiff_usercomment     'Rachel Bean RB153e'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0824(4)
_cell_length_b                   19.5649(7)
_cell_length_c                   29.1446(7)
_cell_angle_alpha                97.352(2)
_cell_angle_beta                 95.880(3)
_cell_angle_gamma                99.542(3)
_cell_volume                     5577.8(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    11773
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      70.9310
_cell_measurement_theta_min      4.6030
_cell_oxdiff_angle_alpha         97.352(2)
_cell_oxdiff_angle_beta          95.880(3)
_cell_oxdiff_angle_gamma         99.542(3)
_cell_oxdiff_length_a            10.0824(4)
_cell_oxdiff_length_b            19.5649(7)
_cell_oxdiff_length_c            29.1446(7)
_cell_oxdiff_measurement_reflns_used 11773
_cell_oxdiff_volume              5577.8(3)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.368
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.111
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2544
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0174
0 -1 0 0.0069
2 -1 -2 0.1654
-2 1 2 0.1785
0 0 -1 0.0443
0 0 1 0.0553

_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.024
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 0.9997 -0.0014 -0.0802 0.0037 0.0084
0.0002 -0.9997 0.0014 0.0802 -0.0037 -0.0084
1.9987 -0.9991 -1.9968 0.0414 -0.2839 0.1345
-1.9987 0.9991 1.9968 -0.0414 0.2839 -0.1345
0.0003 -0.0009 -1.0002 0.0138 0.0109 0.0508
-0.0003 0.0009 1.0002 -0.0138 -0.0109 -0.0508

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38422
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         3.572
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  82.00   1.00    4.00    --   54.00  37.00 -60.00   52
  2  ω     39.00 101.00   1.00    4.00    --   54.00  57.00 -30.00   62
  3  ω     92.00 177.00   1.00    4.00    --  108.00  37.00  30.00   85
  4  ω    139.00 177.00   1.00    4.00    --  108.00  50.00   0.00   38
  5  ω    131.00 162.00   1.00    4.00    --  108.00  63.00 -90.00   31
  6  ω    138.00 172.00   1.00    4.00    --  108.00  63.00-150.00   34
  7  ω    100.00 134.00   1.00    4.00    --  108.00 -37.00 -30.00   34
  8  ω     91.00 116.00   1.00    4.00    --  108.00-111.00 -60.00   25
  9  ω     81.00 114.00   1.00    4.00    --  108.00-111.00-180.00   33
 10  ω     41.00 109.00   1.00    4.00    --   54.00-125.00 -60.00   68
 11  ω     43.00  87.00   1.00    4.00    --  108.00 -37.00 -30.00   44
 12  ω     40.00 138.00   1.00    4.00    --  108.00 -77.00  60.00   98
 13  ω     86.00 114.00   1.00    4.00    --  108.00  50.00   0.00   28
 14  ω     45.00 134.00   1.00    4.00    --  108.00 -37.00  60.00   89
 15  ω     46.00 112.00   1.00    4.00    --  108.00-111.00  60.00   66
 16  ω     40.00  83.00   1.00    4.00    --  108.00-111.00-120.00   43
 17  ω     43.00 126.00   1.00    4.00    --  108.00 -50.00-150.00   83
 18  ω     37.00 162.00   1.00    4.00    --  108.00  12.00   0.00  125
 19  ω     36.00 146.00   1.00    4.00    --  108.00 -91.00-120.00  110
 20  ω     28.00 119.00   1.00    4.00    --   54.00  77.00   0.00   91
 21  ω      9.00  50.00   1.00    1.00    --    0.00  37.00-120.00   41
 22  ω    -28.00  64.00   1.00    1.00    --    0.00  77.00 -90.00   92
 23  ω      2.00  90.00   1.00    4.00    --   54.00 -99.00  90.00   88
 24  ω     -4.00  73.00   1.00    4.00    --   54.00 -57.00 150.00   77
 25  ω    -19.00  96.00   1.00    4.00    --   54.00 -19.00  30.00  115
 26  ω    -64.00   0.00   1.00    1.00    --    0.00 -57.00 120.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0331471000
_diffrn_orient_matrix_UB_12      -0.0802192000
_diffrn_orient_matrix_UB_13      -0.0137596000
_diffrn_orient_matrix_UB_21      -0.1512174000
_diffrn_orient_matrix_UB_22      0.0036098000
_diffrn_orient_matrix_UB_23      -0.0109721000
_diffrn_orient_matrix_UB_31      0.0207676000
_diffrn_orient_matrix_UB_32      0.0083371000
_diffrn_orient_matrix_UB_33      -0.0507647000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15892
_reflns_number_total             19869
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         6.323
_refine_diff_density_min         -3.064
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1249
_refine_ls_number_reflns         19869
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.058
_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)+(0.0593P)²+62.4498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1551
_refine_special_details          
;
The crystal showed evidence of non-merohedral twinning.    However, 
it was not possible to get a satisfactory model for this twinning due 
to athe large amount of overlap of reflections.  Using an un-twinned model
gave a reasonable structure although there was still a large amount of 
residual electron density arising from the unmodelled twinning.
;
_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. Uiso/Uaniso restraints and constraints
Uanis(C91) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C112(H11A,H11B), C101(H10A,H10B), C100(H10C,H10D), C59(H59A,
 H59B), C72(H72A,H72B), C110(H11C,H11D), C76(H76A,H76B), C108(H10E,H10F),
 C104(H10G,H10H), C67(H67A,H67B), C103(H10I,H10J), C77(H77A,H77B), C34(H34A,
 H34B), C30(H30A,H30B), C115(H11H,H11I), C69(H69A,H69B), C109(H10K,H10L),
 C75(H75A,H75B), C74(H74A,H74B), C79(H79A,H79B), C18(H18A,H18B), C33(H33A,H33B),
  C63(H63A,H63B), C116(H11J,H11K), C62(H62A,H62B), C39(H39A,H39B), C80(H80A,
 H80B), C31(H31A,H31B), C37(H37A,H37B), C120(H12A,H12B), C66(H66A,H66B),
 C35(H35A,H35B), C68(H68A,H68B), C73(H73A,H73B), C32(H32A,H32B), C61(H61A,H61B),
  C107(H10M,H10N), C105(H10O,H10P), C28(H28A,H28B), C19(H19A,H19B), C60(H60A,
 H60B), C38(H38A,H38B), C102(H10Q,H10R), C119(H11L,H11M), C106(H10S,H10T),
 C21(H21A,H21B), C64(H64A,H64B), C114(H11N,H11O), C117(H11P,H11Q), C113(H11R,
 H11S), C36(H36A,H36B), C22(H22A,H22B), C26(H26A,H26B), C81(H81A,H81B),
 C118(H11T,H11U), C40(H40A,H40B), C78(H78A,H78B), C65(H65A,H65B), C27(H27A,
 H27B), C121(H12C,H12D), C20(H20A,H20B), C25(H25A,H25B), C122(H12E,H12F),
 C23(H23A,H23B), C24(H24A,H24B)
3.b Aromatic/amide H refined with riding coordinates:
 C57(H57), C84(H84), C43(H43), C54(H54), C55(H55), C98(H98), C2(H2), C96(H96),
 C5(H5), C95(H95), C16(H16), C87(H87), C13(H13), C86(H86), C9(H9), C91(H91),
 C51(H51), C10(H10), C92(H92), C14(H14), C90(H90), C8(H8), C49(H49), C4(H4),
 C46(H46), C50(H50), C45(H45)
3.c Idealised Me refined as rotating group:
 C111(H11E,H11F,H11G), C70(H70A,H70B,H70C), C41(H41A,H41B,H41C), C82(H82A,H82B,
 H82C), C29(H29A,H29B,H29C), C123(H12G,H12H,H12I)
;
_atom_sites_solution_hydrogens   geom
_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
Au2 Au 0.09575(3) 0.97242(2) 0.30020(2) 0.02058(9) Uani 1 1 d . . . . .
Au3 Au 1.27185(3) 0.00584(2) 0.03085(2) 0.02334(10) Uani 1 1 d . . . . .
Au1 Au 0.39514(4) 1.00346(2) 0.63243(2) 0.02478(10) Uani 1 1 d . . . . .
Cl2 Cl 0.0708(2) 0.94618(10) 0.22092(7) 0.0279(4) Uani 1 1 d . . . . .
Cl1 Cl 0.3898(2) 0.97008(12) 0.55417(7) 0.0335(5) Uani 1 1 d . . . . .
Cl3 Cl 1.2951(2) 0.03979(11) 0.10964(7) 0.0308(4) Uani 1 1 d . . . . .
O5 O 0.9414(6) 0.2012(3) 0.0432(2) 0.0310(14) Uani 1 1 d . . . . .
N3 N 1.2570(6) -0.0237(3) -0.0374(2) 0.0204(14) Uani 1 1 d . . . . .
O2 O 0.0580(6) 1.1617(3) 0.5569(2) 0.0320(14) Uani 1 1 d . . . . .
O3 O 0.4214(6) 0.7742(3) 0.2777(2) 0.0343(15) Uani 1 1 d . . . . .
O1 O 0.7299(6) 0.8103(3) 0.6274(2) 0.0351(15) Uani 1 1 d . . . . .
N2 N 0.1138(6) 0.9949(3) 0.3697(2) 0.0164(13) Uani 1 1 d . . . . .
O6 O 1.6151(6) -0.1577(3) 0.0973(2) 0.0326(14) Uani 1 1 d . . . . .
N1 N 0.4001(7) 1.0322(3) 0.7008(2) 0.0233(15) Uani 1 1 d . . . . .
O4 O -0.2451(6) 1.1437(3) 0.2451(2) 0.0294(14) Uani 1 1 d . . . . .
C58 C -0.0285(9) 1.0435(4) 0.3046(3) 0.0233(18) Uani 1 1 d . . . . .
C83 C 1.1385(7) 0.0691(4) 0.0095(3) 0.0223(17) Uani 1 1 d . . . . .
C88 C 1.1086(9) 0.0580(4) -0.0398(3) 0.0249(18) Uani 1 1 d . . . . .
C1 C 0.5224(7) 0.9408(4) 0.6555(3) 0.0232(17) Uani 1 1 d . . . . .
C6 C 0.5464(9) 0.9515(4) 0.7055(3) 0.0260(18) Uani 1 1 d . . . . .
C89 C 1.1766(9) 0.0072(4) -0.0655(3) 0.0236(17) Uani 1 1 d . . . . .
C57 C -0.1015(8) 1.0717(4) 0.2705(3) 0.0218(17) Uani 1 1 d . . . . .
H57 H -0.096582 1.056895 0.239255 0.026 Uiso 1 1 calc R . . . .
C42 C 0.2304(8) 0.9052(4) 0.3167(3) 0.0247(18) Uani 1 1 d . . . . .
C44 C 0.3735(8) 0.8190(4) 0.3086(3) 0.0269(19) Uani 1 1 d . . . . .
C53 C -0.0375(8) 1.0699(4) 0.3520(3) 0.0216(17) Uani 1 1 d . . . . .
C48 C 0.1934(9) 0.9607(4) 0.3938(3) 0.0254(18) Uani 1 1 d . . . . .
C99 C 1.3993(8) -0.0679(4) 0.0306(3) 0.0241(18) Uani 1 1 d . . . . .
C84 C 1.0809(9) 0.1172(5) 0.0359(3) 0.0271(18) Uani 1 1 d . . . . .
H84 H 1.101091 0.125177 0.068188 0.032 Uiso 1 1 calc R . . . .
C43 C 0.2846(8) 0.8591(4) 0.2883(3) 0.0256(18) Uani 1 1 d . . . . .
H43 H 0.263554 0.854051 0.256131 0.031 Uiso 1 1 calc R . . . .
C93 C 1.3329(9) -0.0714(4) -0.0533(3) 0.0264(18) Uani 1 1 d . . . . .
C52 C 0.0366(8) 1.0387(4) 0.3877(3) 0.0240(17) Uani 1 1 d . . . . .
C17 C 0.2664(9) 1.0762(4) 0.6298(3) 0.0295(19) Uani 1 1 d . . . . .
C94 C 1.4089(9) -0.0962(4) -0.0152(3) 0.0258(18) Uani 1 1 d . . . . .
C11 C 0.3196(8) 1.0780(4) 0.7139(3) 0.0227(17) Uani 1 1 d . . . . .
C71 C -0.3331(8) 1.1943(4) 0.2519(3) 0.0267(19) Uani 1 1 d . . . . .
H71A H -0.281857 1.239668 0.266335 0.032 Uiso 1 1 calc R . . . .
H71B H -0.401762 1.179008 0.271274 0.032 Uiso 1 1 calc R . . . .
C7 C 0.4764(9) 1.0016(4) 0.7299(3) 0.0247(18) Uani 1 1 d . . . . .
C54 C -0.1238(9) 1.1184(4) 0.3633(3) 0.0264(18) Uani 1 1 d . . . . .
H54 H -0.134322 1.131778 0.394338 0.032 Uiso 1 1 calc R . . . .
C85 C 0.9923(8) 0.1537(4) 0.0137(3) 0.0239(17) Uani 1 1 d . . . . .
C55 C -0.1916(8) 1.1458(4) 0.3288(3) 0.0264(18) Uani 1 1 d . . . . .
H55 H -0.243091 1.179940 0.336366 0.032 Uiso 1 1 calc R . . . .
C47 C 0.2604(8) 0.9119(4) 0.3655(3) 0.0241(17) Uani 1 1 d . . . . .
C12 C 0.2466(9) 1.1032(4) 0.6747(3) 0.0245(17) Uani 1 1 d . . . . .
C98 C 1.4709(9) -0.0891(4) 0.0669(3) 0.0265(18) Uani 1 1 d . . . . .
H98 H 1.466442 -0.069704 0.097443 0.032 Uiso 1 1 calc R . . . .
C2 C 0.5883(9) 0.8939(5) 0.6315(3) 0.033(2) Uani 1 1 d . . . . .
H2 H 0.576547 0.887700 0.599093 0.039 Uiso 1 1 calc R . . . .
C96 C 1.5600(9) -0.1683(5) 0.0129(3) 0.0295(19) Uani 1 1 d . . . . .
H96 H 1.612763 -0.202518 0.007331 0.035 Uiso 1 1 calc R . . . .
C5 C 0.6353(9) 0.9151(5) 0.7291(3) 0.032(2) Uani 1 1 d . . . . .
H5 H 0.652333 0.923036 0.761526 0.038 Uiso 1 1 calc R . . . .
C95 C 1.4922(9) -0.1465(4) -0.0236(3) 0.0282(19) Uani 1 1 d . . . . .
H95 H 1.500626 -0.164790 -0.054003 0.034 Uiso 1 1 calc R . . . .
C112 C 1.7035(9) -0.2081(5) 0.0932(3) 0.033(2) Uani 1 1 d . . . . .
H11A H 1.772370 -0.194595 0.073508 0.039 Uiso 1 1 calc R . . . .
H11B H 1.652631 -0.254148 0.080035 0.039 Uiso 1 1 calc R . . . .
C15 C 0.1165(9) 1.1467(4) 0.5975(3) 0.0263(18) Uani 1 1 d . . . . .
C3 C 0.6735(8) 0.8550(4) 0.6549(3) 0.0274(19) Uani 1 1 d . . . . .
C16 C 0.2046(9) 1.0989(5) 0.5923(3) 0.0288(19) Uani 1 1 d . . . . .
H16 H 0.221412 1.082101 0.562524 0.035 Uiso 1 1 calc R . . . .
C101 C 0.8182(9) 0.2932(5) 0.0616(3) 0.0284(19) Uani 1 1 d . . . . .
H10A H 0.900327 0.320287 0.079744 0.034 Uiso 1 1 calc R . . . .
H10B H 0.768451 0.266044 0.081993 0.034 Uiso 1 1 calc R . . . .
C100 C 0.8549(9) 0.2439(5) 0.0221(3) 0.030(2) Uani 1 1 d . . . . .
H10C H 0.773696 0.214572 0.004719 0.036 Uiso 1 1 calc R . . . .
H10D H 0.902313 0.270464 0.000872 0.036 Uiso 1 1 calc R . . . .
C87 C 1.0179(9) 0.0942(5) -0.0608(3) 0.032(2) Uani 1 1 d . . . . .
H87 H 0.994487 0.085224 -0.092981 0.039 Uiso 1 1 calc R . . . .
C13 C 0.1591(9) 1.1520(4) 0.6803(3) 0.0272(18) Uani 1 1 d . . . . .
H13 H 0.144421 1.169761 0.710139 0.033 Uiso 1 1 calc R . . . .
C59 C 0.5042(9) 0.7292(5) 0.2973(4) 0.038(2) Uani 1 1 d . . . . .
H59A H 0.455665 0.703099 0.318432 0.045 Uiso 1 1 calc R . . . .
H59B H 0.586770 0.757122 0.314673 0.045 Uiso 1 1 calc R . . . .
C56 C -0.1821(8) 1.1217(4) 0.2823(3) 0.0194(16) Uani 1 1 d . . . . .
C72 C -0.3957(9) 1.1972(4) 0.2037(3) 0.0283(19) Uani 1 1 d . . . . .
H72A H -0.449669 1.151558 0.191348 0.034 Uiso 1 1 calc R . . . .
H72B H -0.323408 1.205671 0.184480 0.034 Uiso 1 1 calc R . . . .
C86 C 0.9617(9) 0.1437(4) -0.0345(3) 0.0280(19) Uani 1 1 d . . . . .
H86 H 0.904573 0.169558 -0.048888 0.034 Uiso 1 1 calc R . . . .
C9 C 0.3927(10) 1.0666(5) 0.7916(3) 0.036(2) Uani 1 1 d . . . . .
H9 H 0.387351 1.077214 0.823357 0.043 Uiso 1 1 calc R . . . .
C91 C 1.2473(10) -0.0576(5) -0.1307(3) 0.032(2) Uani 1 1 d . U . . .
H91 H 1.244797 -0.068518 -0.162871 0.038 Uiso 1 1 calc R . . . .
C110 C 0.2660(10) 0.7612(5) 0.1120(3) 0.034(2) Uani 1 1 d . . . . .
H11C H 0.177645 0.733680 0.099464 0.040 Uiso 1 1 calc R . . . .
H11D H 0.306879 0.779675 0.086336 0.040 Uiso 1 1 calc R . . . .
C51 C 0.0443(9) 1.0517(5) 0.4358(3) 0.034(2) Uani 1 1 d . . . . .
H51 H -0.007588 1.081374 0.450034 0.041 Uiso 1 1 calc R . . . .
C76 C -0.6648(9) 1.2963(4) 0.0834(3) 0.0285(19) Uani 1 1 d . . . . .
H76A H -0.717467 1.249712 0.073098 0.034 Uiso 1 1 calc R . . . .
H76B H -0.585263 1.300707 0.067175 0.034 Uiso 1 1 calc R . . . .
C97 C 1.5515(8) -0.1405(4) 0.0579(3) 0.0253(18) Uani 1 1 d . . . . .
C108 C 0.3813(9) 0.6563(5) 0.0959(3) 0.032(2) Uani 1 1 d . . . . .
H10E H 0.295333 0.628277 0.081223 0.038 Uiso 1 1 calc R . . . .
H10F H 0.425220 0.678027 0.071940 0.038 Uiso 1 1 calc R . . . .
C10 C 0.3148(10) 1.0955(5) 0.7615(3) 0.033(2) Uani 1 1 d . . . . .
H10 H 0.259676 1.126058 0.772352 0.039 Uiso 1 1 calc R . . . .
C104 C 0.6181(9) 0.4474(5) 0.0609(3) 0.032(2) Uani 1 1 d . . . . .
H10G H 0.533813 0.420544 0.044060 0.039 Uiso 1 1 calc R . . . .
H10H H 0.667290 0.471131 0.038841 0.039 Uiso 1 1 calc R . . . .
C111 C 0.2477(11) 0.8222(5) 0.1475(3) 0.041(2) Uani 1 1 d . . . . .
H11E H 0.199785 0.852992 0.132076 0.061 Uiso 1 1 calc GR . . . .
H11F H 0.334999 0.847420 0.161922 0.061 Uiso 1 1 calc GR . . . .
H11G H 0.196897 0.804456 0.170929 0.061 Uiso 1 1 calc GR . . . .
C92 C 1.3294(11) -0.0887(5) -0.1009(3) 0.038(2) Uani 1 1 d . . . . .
H92 H 1.380749 -0.120416 -0.112938 0.045 Uiso 1 1 calc R . . . .
C67 C 0.9794(9) 0.3193(5) 0.2255(3) 0.032(2) Uani 1 1 d . . . . .
H67A H 1.064577 0.346646 0.241328 0.038 Uiso 1 1 calc R . . . .
H67B H 0.931777 0.297224 0.248547 0.038 Uiso 1 1 calc R . . . .
C103 C 0.7018(9) 0.3972(5) 0.0804(3) 0.031(2) Uani 1 1 d . . . . .
H10I H 0.653080 0.373362 0.102592 0.037 Uiso 1 1 calc R . . . .
H10J H 0.786702 0.423759 0.097045 0.037 Uiso 1 1 calc R . . . .
C14 C 0.0945(9) 1.1741(5) 0.6419(3) 0.031(2) Uani 1 1 d . . . . .
H14 H 0.037498 1.206638 0.645833 0.037 Uiso 1 1 calc R . . . .
C70 C 1.1212(10) 0.1548(5) 0.1770(4) 0.038(2) Uani 1 1 d . . . . .
H70A H 1.185516 0.173278 0.157625 0.057 Uiso 1 1 calc GR . . . .
H70B H 1.038430 0.132066 0.157934 0.057 Uiso 1 1 calc GR . . . .
H70C H 1.157516 0.121475 0.193793 0.057 Uiso 1 1 calc GR . . . .
C77 C -0.7496(9) 1.3500(5) 0.0698(3) 0.0302(19) Uani 1 1 d . . . . .
H77A H -0.832236 1.343577 0.084326 0.036 Uiso 1 1 calc R . . . .
H77B H -0.699429 1.396671 0.081881 0.036 Uiso 1 1 calc R . . . .
C90 C 1.1694(10) -0.0105(4) -0.1127(3) 0.032(2) Uani 1 1 d . . . . .
H90 H 1.112888 0.008774 -0.132630 0.039 Uiso 1 1 calc R . . . .
C34 C -0.3399(9) 1.3021(5) 0.4382(3) 0.031(2) Uani 1 1 d . . . . .
H34A H -0.421054 1.296389 0.453633 0.037 Uiso 1 1 calc R . . . .
H34B H -0.286401 1.347796 0.450703 0.037 Uiso 1 1 calc R . . . .
C30 C -0.0423(10) 1.2065(5) 0.5580(3) 0.033(2) Uani 1 1 d . . . . .
H30A H -0.000307 1.254246 0.571098 0.039 Uiso 1 1 calc R . . . .
H30B H -0.111660 1.190190 0.576776 0.039 Uiso 1 1 calc R . . . .
C115 C 1.9094(9) -0.2579(4) 0.1996(3) 0.031(2) Uani 1 1 d . . . . .
H11H H 1.830953 -0.263811 0.216393 0.038 Uiso 1 1 calc R . . . .
H11I H 1.960991 -0.211240 0.210905 0.038 Uiso 1 1 calc R . . . .
C8 C 0.4791(9) 1.0226(5) 0.7780(3) 0.037(2) Uani 1 1 d . . . . .
H8 H 0.537090 1.007267 0.799783 0.044 Uiso 1 1 calc R . . . .
C49 C 0.2046(10) 0.9738(5) 0.4421(3) 0.037(2) Uani 1 1 d . . . . .
H49 H 0.261010 0.952077 0.460358 0.044 Uiso 1 1 calc R . . . .
C4 C 0.6966(9) 0.8677(5) 0.7035(3) 0.0300(19) Uani 1 1 d . . . . .
H4 H 0.754840 0.843620 0.719089 0.036 Uiso 1 1 calc R . . . .
C69 C 1.0925(10) 0.2145(5) 0.2116(3) 0.033(2) Uani 1 1 d . . . . .
H69A H 1.044593 0.194652 0.235424 0.039 Uiso 1 1 calc R . . . .
H69B H 1.178155 0.242168 0.226853 0.039 Uiso 1 1 calc R . . . .
C109 C 0.3539(10) 0.7136(5) 0.1323(3) 0.033(2) Uani 1 1 d . . . . .
H10K H 0.309342 0.692029 0.156190 0.039 Uiso 1 1 calc R . . . .
H10L H 0.439661 0.741701 0.147055 0.039 Uiso 1 1 calc R . . . .
C75 C -0.6194(9) 1.3039(5) 0.1354(3) 0.0285(19) Uani 1 1 d . . . . .
H75A H -0.698520 1.298209 0.151790 0.034 Uiso 1 1 calc R . . . .
H75B H -0.567692 1.350632 0.146039 0.034 Uiso 1 1 calc R . . . .
C74 C -0.5328(9) 1.2502(4) 0.1470(3) 0.0279(19) Uani 1 1 d . . . . .
H74A H -0.584387 1.203817 0.134866 0.034 Uiso 1 1 calc R . . . .
H74B H -0.453649 1.256894 0.130615 0.034 Uiso 1 1 calc R . . . .
C79 C -0.8670(9) 1.3994(4) 0.0043(3) 0.0294(19) Uani 1 1 d . . . . .
H79A H -0.813614 1.445429 0.016212 0.035 Uiso 1 1 calc R . . . .
H79B H -0.948211 1.394643 0.019662 0.035 Uiso 1 1 calc R . . . .
C18 C 0.8160(9) 0.7681(5) 0.6492(3) 0.034(2) Uani 1 1 d . . . . .
H18A H 0.767056 0.741055 0.669907 0.041 Uiso 1 1 calc R . . . .
H18B H 0.895465 0.797816 0.667377 0.041 Uiso 1 1 calc R . . . .
C33 C -0.2588(9) 1.2461(5) 0.4494(3) 0.031(2) Uani 1 1 d . . . . .
H33A H -0.184749 1.247858 0.430550 0.038 Uiso 1 1 calc R . . . .
H33B H -0.316799 1.200577 0.440425 0.038 Uiso 1 1 calc R . . . .
C46 C 0.3477(9) 0.8722(5) 0.3849(3) 0.030(2) Uani 1 1 d . . . . .
H46 H 0.367939 0.876644 0.417071 0.037 Uiso 1 1 calc R . . . .
C50 C 0.1303(11) 1.0198(5) 0.4624(3) 0.038(2) Uani 1 1 d . . . . .
H50 H 0.138380 1.029621 0.494721 0.045 Uiso 1 1 calc R . . . .
C63 C 0.7456(10) 0.5277(5) 0.2602(4) 0.038(2) Uani 1 1 d . . . . .
H63A H 0.695796 0.503160 0.281859 0.046 Uiso 1 1 calc R . . . .
H63B H 0.829220 0.554650 0.277537 0.046 Uiso 1 1 calc R . . . .
C116 C 1.9968(9) -0.3108(5) 0.2124(3) 0.033(2) Uani 1 1 d . . . . .
H11J H 1.948734 -0.357658 0.199813 0.040 Uiso 1 1 calc R . . . .
H11K H 2.079796 -0.302725 0.198167 0.040 Uiso 1 1 calc R . . . .
C62 C 0.6612(10) 0.5777(5) 0.2402(4) 0.038(2) Uani 1 1 d . . . . .
H62A H 0.711622 0.602596 0.218920 0.045 Uiso 1 1 calc R . . . .
H62B H 0.578282 0.550615 0.222563 0.045 Uiso 1 1 calc R . . . .
C39 C -0.6108(9) 1.4125(5) 0.2592(3) 0.032(2) Uani 1 1 d . . . . .
H39A H -0.663024 1.367067 0.245204 0.038 Uiso 1 1 calc R . . . .
H39B H -0.528158 1.419747 0.244711 0.038 Uiso 1 1 calc R . . . .
C80 C -0.9086(9) 1.3963(5) -0.0474(3) 0.031(2) Uani 1 1 d . . . . .
H80A H -0.962416 1.350512 -0.059516 0.037 Uiso 1 1 calc R . . . .
H80B H -0.827721 1.401426 -0.062960 0.037 Uiso 1 1 calc R . . . .
C31 C -0.1028(10) 1.2034(5) 0.5085(3) 0.035(2) Uani 1 1 d . . . . .
H31A H -0.150129 1.155934 0.497199 0.042 Uiso 1 1 calc R . . . .
H31B H -0.029757 1.213373 0.489765 0.042 Uiso 1 1 calc R . . . .
C37 C -0.4915(10) 1.3567(5) 0.3225(3) 0.033(2) Uani 1 1 d . . . . .
H37A H -0.407226 1.364838 0.308992 0.040 Uiso 1 1 calc R . . . .
H37B H -0.541221 1.310891 0.308147 0.040 Uiso 1 1 calc R . . . .
C120 C 2.2239(10) -0.4090(5) 0.3468(3) 0.036(2) Uani 1 1 d . . . . .
H12A H 2.171406 -0.454893 0.334082 0.043 Uiso 1 1 calc R . . . .
H12B H 2.308033 -0.404148 0.333025 0.043 Uiso 1 1 calc R . . . .
C66 C 0.8950(10) 0.3684(5) 0.2051(4) 0.036(2) Uani 1 1 d . . . . .
H66A H 0.810669 0.341123 0.188557 0.044 Uiso 1 1 calc R . . . .
H66B H 0.943676 0.391802 0.182814 0.044 Uiso 1 1 calc R . . . .
C35 C -0.3808(9) 1.2995(5) 0.3863(3) 0.031(2) Uani 1 1 d . . . . .
H35A H -0.299769 1.303896 0.370878 0.038 Uiso 1 1 calc R . . . .
H35B H -0.436163 1.254147 0.374072 0.038 Uiso 1 1 calc R . . . .
C68 C 1.0094(9) 0.2624(5) 0.1894(3) 0.0300(19) Uani 1 1 d . . . . .
H68A H 0.924713 0.234813 0.173293 0.036 Uiso 1 1 calc R . . . .
H68B H 1.058617 0.284011 0.166480 0.036 Uiso 1 1 calc R . . . .
C73 C -0.4850(9) 1.2519(4) 0.1984(3) 0.0270(18) Uani 1 1 d . . . . .
H73A H -0.562665 1.242272 0.215166 0.032 Uiso 1 1 calc R . . . .
H73B H -0.434277 1.298071 0.211398 0.032 Uiso 1 1 calc R . . . .
C32 C -0.2002(9) 1.2529(5) 0.5008(3) 0.033(2) Uani 1 1 d . . . . .
H32A H -0.153390 1.300695 0.511374 0.040 Uiso 1 1 calc R . . . .
H32B H -0.273850 1.243379 0.519331 0.040 Uiso 1 1 calc R . . . .
C61 C 0.6252(10) 0.6308(5) 0.2777(4) 0.038(2) Uani 1 1 d . . . . .
H61A H 0.577195 0.605885 0.299504 0.046 Uiso 1 1 calc R . . . .
H61B H 0.708270 0.658733 0.294791 0.046 Uiso 1 1 calc R . . . .
C107 C 0.4692(9) 0.6084(5) 0.1154(3) 0.033(2) Uani 1 1 d . . . . .
H10M H 0.423569 0.585494 0.138590 0.039 Uiso 1 1 calc R . . . .
H10N H 0.553669 0.636761 0.131153 0.039 Uiso 1 1 calc R . . . .
C105 C 0.5853(9) 0.5025(5) 0.0981(3) 0.032(2) Uani 1 1 d . . . . .
H10O H 0.536640 0.478746 0.120262 0.039 Uiso 1 1 calc R . . . .
H10P H 0.669694 0.529479 0.114851 0.039 Uiso 1 1 calc R . . . .
C28 C 1.3917(11) 0.2460(5) 0.5446(4) 0.044(2) Uani 1 1 d . . . . .
H28A H 1.483371 0.270807 0.555263 0.053 Uiso 1 1 calc R . . . .
H28B H 1.356221 0.226281 0.570734 0.053 Uiso 1 1 calc R . . . .
C19 C 0.8573(10) 0.7197(5) 0.6109(4) 0.038(2) Uani 1 1 d . . . . .
H19A H 0.909587 0.747451 0.591374 0.046 Uiso 1 1 calc R . . . .
H19B H 0.776715 0.692985 0.591589 0.046 Uiso 1 1 calc R . . . .
C60 C 0.5385(10) 0.6793(5) 0.2583(4) 0.039(2) Uani 1 1 d . . . . .
H60A H 0.586944 0.705615 0.237235 0.047 Uiso 1 1 calc R . . . .
H60B H 0.455631 0.651810 0.240826 0.047 Uiso 1 1 calc R . . . .
C38 C -0.5741(9) 1.4118(5) 0.3108(3) 0.032(2) Uani 1 1 d . . . . .
H38A H -0.657100 1.404211 0.325063 0.038 Uiso 1 1 calc R . . . .
H38B H -0.523259 1.457537 0.324701 0.038 Uiso 1 1 calc R . . . .
C102 C 0.7319(9) 0.3425(5) 0.0423(3) 0.032(2) Uani 1 1 d . . . . .
H10Q H 0.647022 0.315199 0.026154 0.038 Uiso 1 1 calc R . . . .
H10R H 0.778823 0.366303 0.019772 0.038 Uiso 1 1 calc R . . . .
C119 C 2.1455(10) -0.3537(5) 0.3318(4) 0.039(2) Uani 1 1 d . . . . .
H11L H 2.059698 -0.359292 0.344486 0.047 Uiso 1 1 calc R . . . .
H11M H 2.196520 -0.307607 0.344929 0.047 Uiso 1 1 calc R . . . .
C106 C 0.5015(9) 0.5525(5) 0.0789(3) 0.035(2) Uani 1 1 d . . . . .
H10S H 0.416840 0.525363 0.062436 0.042 Uiso 1 1 calc R . . . .
H10T H 0.549773 0.575567 0.056384 0.042 Uiso 1 1 calc R . . . .
C21 C 0.9769(10) 0.6167(5) 0.5928(4) 0.040(2) Uani 1 1 d . . . . .
H21A H 1.031054 0.641773 0.572535 0.048 Uiso 1 1 calc R . . . .
H21B H 0.893680 0.591853 0.574096 0.048 Uiso 1 1 calc R . . . .
C64 C 0.7796(10) 0.4739(5) 0.2223(4) 0.036(2) Uani 1 1 d . . . . .
H64A H 0.695980 0.447116 0.204906 0.043 Uiso 1 1 calc R . . . .
H64B H 0.829952 0.498378 0.200850 0.043 Uiso 1 1 calc R . . . .
C114 C 1.8597(10) -0.2612(5) 0.1486(3) 0.036(2) Uani 1 1 d . . . . .
H11N H 1.810778 -0.307946 0.136252 0.043 Uiso 1 1 calc R . . . .
H11O H 1.936606 -0.251273 0.131510 0.043 Uiso 1 1 calc R . . . .
C117 C 2.0319(10) -0.3061(5) 0.2642(3) 0.037(2) Uani 1 1 d . . . . .
H11P H 1.948338 -0.313506 0.278204 0.045 Uiso 1 1 calc R . . . .
H11Q H 2.079582 -0.259027 0.276517 0.045 Uiso 1 1 calc R . . . .
C113 C 1.7669(9) -0.2081(5) 0.1421(3) 0.032(2) Uani 1 1 d . . . . .
H11R H 1.694738 -0.216614 0.161431 0.038 Uiso 1 1 calc R . . . .
H11S H 1.818678 -0.161629 0.153727 0.038 Uiso 1 1 calc R . . . .
C36 C -0.4589(9) 1.3562(5) 0.3746(3) 0.031(2) Uani 1 1 d . . . . .
H36A H -0.406261 1.401484 0.388744 0.037 Uiso 1 1 calc R . . . .
H36B H -0.543061 1.349874 0.388285 0.037 Uiso 1 1 calc R . . . .
C22 C 1.0542(10) 0.5631(5) 0.6114(4) 0.043(2) Uani 1 1 d . . . . .
H22A H 0.999927 0.537661 0.631489 0.051 Uiso 1 1 calc R . . . .
H22B H 1.137376 0.587832 0.630241 0.051 Uiso 1 1 calc R . . . .
C26 C 1.2821(11) 0.3516(5) 0.5688(4) 0.044(2) Uani 1 1 d . . . . .
H26A H 1.369410 0.376941 0.584281 0.053 Uiso 1 1 calc R . . . .
H26B H 1.236729 0.327287 0.591424 0.053 Uiso 1 1 calc R . . . .
C45 C 0.4045(10) 0.8261(5) 0.3561(4) 0.036(2) Uani 1 1 d . . . . .
H45 H 0.463604 0.799942 0.369096 0.043 Uiso 1 1 calc R . . . .
C81 C -0.9894(10) 1.4518(5) -0.0595(3) 0.033(2) Uani 1 1 d . . . . .
H81A H -1.070727 1.446231 -0.044177 0.039 Uiso 1 1 calc R . . . .
H81B H -0.936001 1.497530 -0.046843 0.039 Uiso 1 1 calc R . . . .
C118 C 2.1184(10) -0.3579(5) 0.2792(3) 0.036(2) Uani 1 1 d . . . . .
H11T H 2.073036 -0.404979 0.265951 0.043 Uiso 1 1 calc R . . . .
H11U H 2.204260 -0.349002 0.266835 0.043 Uiso 1 1 calc R . . . .
C40 C -0.6925(10) 1.4691(5) 0.2488(3) 0.034(2) Uani 1 1 d . . . . .
H40A H -0.773423 1.462895 0.264337 0.041 Uiso 1 1 calc R . . . .
H40B H -0.638889 1.514623 0.261873 0.041 Uiso 1 1 calc R . . . .
C78 C -0.7865(9) 1.3449(5) 0.0177(3) 0.031(2) Uani 1 1 d . . . . .
H78A H -0.703895 1.350091 0.003043 0.037 Uiso 1 1 calc R . . . .
H78B H -0.838857 1.298752 0.005716 0.037 Uiso 1 1 calc R . . . .
C65 C 0.8629(10) 0.4237(5) 0.2423(4) 0.036(2) Uani 1 1 d . . . . .
H65A H 0.813374 0.400202 0.264447 0.044 Uiso 1 1 calc R . . . .
H65B H 0.947271 0.450485 0.259167 0.044 Uiso 1 1 calc R . . . .
C27 C 1.3046(11) 0.2983(5) 0.5295(4) 0.044(2) Uani 1 1 d . . . . .
H27A H 1.347810 0.322878 0.506559 0.053 Uiso 1 1 calc R . . . .
H27B H 1.217185 0.272487 0.514506 0.053 Uiso 1 1 calc R . . . .
C121 C 2.2573(11) -0.4059(5) 0.3989(4) 0.043(2) Uani 1 1 d . . . . .
H12C H 2.313028 -0.360840 0.411605 0.051 Uiso 1 1 calc R . . . .
H12D H 2.173698 -0.409314 0.412966 0.051 Uiso 1 1 calc R . . . .
C20 C 0.9415(10) 0.6694(5) 0.6301(4) 0.043(2) Uani 1 1 d . . . . .
H20A H 1.024780 0.696357 0.647697 0.051 Uiso 1 1 calc R . . . .
H20B H 0.891610 0.644433 0.651485 0.051 Uiso 1 1 calc R . . . .
C25 C 1.1978(12) 0.4042(5) 0.5527(4) 0.047(3) Uani 1 1 d . . . . .
H25A H 1.245017 0.429410 0.530859 0.057 Uiso 1 1 calc R . . . .
H25B H 1.112154 0.378494 0.536093 0.057 Uiso 1 1 calc R . . . .
C41 C -0.7341(11) 1.4687(5) 0.1975(4) 0.044(2) Uani 1 1 d . . . . .
H41A H -0.785206 1.505235 0.193532 0.066 Uiso 1 1 calc GR . . . .
H41B H -0.789001 1.424172 0.184344 0.066 Uiso 1 1 calc GR . . . .
H41C H -0.654670 1.476247 0.181934 0.066 Uiso 1 1 calc GR . . . .
C122 C 2.3308(10) -0.4633(5) 0.4123(4) 0.040(2) Uani 1 1 d . . . . .
H12E H 2.275951 -0.508406 0.399076 0.048 Uiso 1 1 calc R . . . .
H12F H 2.415343 -0.459298 0.398874 0.048 Uiso 1 1 calc R . . . .
C23 C 1.0896(11) 0.5106(5) 0.5731(4) 0.046(3) Uani 1 1 d . . . . .
H23A H 1.143149 0.536153 0.552803 0.055 Uiso 1 1 calc R . . . .
H23B H 1.006415 0.485628 0.554425 0.055 Uiso 1 1 calc R . . . .
C82 C -1.0303(11) 1.4503(6) -0.1109(3) 0.044(2) Uani 1 1 d . . . . .
H82A H -0.950697 1.455704 -0.126501 0.066 Uiso 1 1 calc GR . . . .
H82B H -1.078142 1.487972 -0.115336 0.066 Uiso 1 1 calc GR . . . .
H82C H -1.087973 1.406423 -0.123465 0.066 Uiso 1 1 calc GR . . . .
C29 C 1.3960(13) 0.1867(6) 0.5061(4) 0.058(3) Uani 1 1 d . . . . .
H29A H 1.449108 0.154925 0.518032 0.086 Uiso 1 1 calc GR . . . .
H29B H 1.436238 0.205542 0.480889 0.086 Uiso 1 1 calc GR . . . .
H29C H 1.305532 0.162208 0.495083 0.086 Uiso 1 1 calc GR . . . .
C24 C 1.1685(11) 0.4573(5) 0.5916(4) 0.049(3) Uani 1 1 d . . . . .
H24A H 1.253543 0.481952 0.609237 0.059 Uiso 1 1 calc R . . . .
H24B H 1.116606 0.432646 0.612686 0.059 Uiso 1 1 calc R . . . .
C123 C 2.3610(13) -0.4612(7) 0.4638(4) 0.058(3) Uani 1 1 d . . . . .
H12G H 2.400101 -0.501178 0.469957 0.086 Uiso 1 1 calc GR . . . .
H12H H 2.278598 -0.462148 0.477712 0.086 Uiso 1 1 calc GR . . . .
H12I H 2.423736 -0.419087 0.476754 0.086 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
Au2 Cl2 2.280(2) . ?
Au2 N2 1.999(6) . ?
Au2 C58 2.021(8) . ?
Au2 C42 2.104(7) . ?
Au3 Cl3 2.284(2) . ?
Au3 N3 1.981(7) . ?
Au3 C83 2.075(7) . ?
Au3 C99 2.084(7) . ?
Au1 Cl1 2.283(2) . ?
Au1 N1 1.993(7) . ?
Au1 C1 2.038(8) . ?
Au1 C17 2.082(8) . ?
O5 C85 1.382(10) . ?
O5 C100 1.450(10) . ?
N3 C89 1.358(10) . ?
N3 C93 1.368(10) . ?
O2 C15 1.354(10) . ?
O2 C30 1.445(10) . ?
O3 C44 1.357(11) . ?
O3 C59 1.439(10) . ?
O1 C3 1.343(10) . ?
O1 C18 1.450(10) . ?
N2 C48 1.330(10) . ?
N2 C52 1.345(10) . ?
O6 C112 1.437(10) . ?
O6 C97 1.362(10) . ?
N1 C11 1.350(10) . ?
N1 C7 1.351(10) . ?
O4 C71 1.443(9) . ?
O4 C56 1.353(9) . ?
C58 C57 1.398(11) . ?
C58 C53 1.430(11) . ?
C83 C88 1.418(12) . ?
C83 C84 1.379(12) . ?
C88 C89 1.470(11) . ?
C88 C87 1.387(12) . ?
C1 C6 1.435(12) . ?
C1 C2 1.380(12) . ?
C6 C7 1.456(12) . ?
C6 C5 1.412(12) . ?
C89 C90 1.367(12) . ?
C57 H57 0.9300 . ?
C57 C56 1.403(10) . ?
C42 C43 1.364(12) . ?
C42 C47 1.407(12) . ?
C44 C43 1.418(11) . ?
C44 C45 1.373(13) . ?
C53 C52 1.471(11) . ?
C53 C54 1.422(11) . ?
C48 C47 1.475(12) . ?
C48 C49 1.387(12) . ?
C99 C94 1.398(11) . ?
C99 C98 1.368(12) . ?
C84 H84 0.9300 . ?
C84 C85 1.392(12) . ?
C43 H43 0.9300 . ?
C93 C94 1.463(12) . ?
C93 C92 1.380(12) . ?
C52 C51 1.386(12) . ?
C17 C12 1.396(12) . ?
C17 C16 1.362(12) . ?
C94 C95 1.410(11) . ?
C11 C12 1.477(11) . ?
C11 C10 1.394(12) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.492(12) . ?
C7 C8 1.405(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.372(12) . ?
C85 C86 1.389(12) . ?
C55 H55 0.9300 . ?
C55 C56 1.397(11) . ?
C47 C46 1.390(11) . ?
C12 C13 1.409(12) . ?
C98 H98 0.9300 . ?
C98 C97 1.409(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.419(12) . ?
C96 H96 0.9300 . ?
C96 C95 1.358(12) . ?
C96 C97 1.372(12) . ?
C5 H5 0.9300 . ?
C5 C4 1.382(13) . ?
C95 H95 0.9300 . ?
C112 H11A 0.9700 . ?
C112 H11B 0.9700 . ?
C112 C113 1.502(13) . ?
C15 C16 1.398(12) . ?
C15 C14 1.391(12) . ?
C3 C4 1.396(12) . ?
C16 H16 0.9300 . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C101 C100 1.520(12) . ?
C101 C102 1.523(12) . ?
C100 H10C 0.9700 . ?
C100 H10D 0.9700 . ?
C87 H87 0.9300 . ?
C87 C86 1.388(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(12) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.506(14) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.520(10) . ?
C86 H86 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.356(13) . ?
C9 C8 1.376(13) . ?
C91 H91 0.9300 . ?
C91 C92 1.403(12) . ?
C91 C90 1.394(12) . ?
C110 H11C 0.9700 . ?
C110 H11D 0.9700 . ?
C110 C111 1.526(12) . ?
C110 C109 1.520(12) . ?
C51 H51 0.9300 . ?
C51 C50 1.380(14) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.525(11) . ?
C76 C75 1.516(12) . ?
C108 H10E 0.9700 . ?
C108 H10F 0.9700 . ?
C108 C109 1.522(12) . ?
C108 C107 1.515(12) . ?
C10 H10 0.9300 . ?
C104 H10G 0.9700 . ?
C104 H10H 0.9700 . ?
C104 C103 1.524(12) . ?
C104 C105 1.528(12) . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C111 H11G 0.9600 . ?
C92 H92 0.9300 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C66 1.521(12) . ?
C67 C68 1.521(12) . ?
C103 H10I 0.9700 . ?
C103 H10J 0.9700 . ?
C103 C102 1.532(12) . ?
C14 H14 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 C69 1.528(12) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.513(12) . ?
C90 H90 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.518(11) . ?
C34 C35 1.518(12) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.497(13) . ?
C115 H11H 0.9700 . ?
C115 H11I 0.9700 . ?
C115 C116 1.523(12) . ?
C115 C114 1.510(13) . ?
C8 H8 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.378(14) . ?
C4 H4 0.9300 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C68 1.518(12) . ?
C109 H10K 0.9700 . ?
C109 H10L 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C74 1.522(11) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C73 1.520(12) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.513(12) . ?
C79 C78 1.509(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.507(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.534(13) . ?
C46 H46 0.9300 . ?
C46 C45 1.385(13) . ?
C50 H50 0.9300 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C62 1.531(12) . ?
C63 C64 1.531(13) . ?
C116 H11J 0.9700 . ?
C116 H11K 0.9700 . ?
C116 C117 1.504(13) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C61 1.523(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.514(12) . ?
C39 C40 1.529(11) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.515(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.509(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.518(11) . ?
C37 C36 1.524(12) . ?
C120 H12A 0.9700 . ?
C120 H12B 0.9700 . ?
C120 C119 1.522(13) . ?
C120 C121 1.514(14) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C65 1.528(13) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.516(11) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C60 1.514(12) . ?
C107 H10M 0.9700 . ?
C107 H10N 0.9700 . ?
C107 C106 1.527(13) . ?
C105 H10O 0.9700 . ?
C105 H10P 0.9700 . ?
C105 C106 1.516(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.531(14) . ?
C28 C29 1.516(15) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.525(13) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C102 H10Q 0.9700 . ?
C102 H10R 0.9700 . ?
C119 H11L 0.9700 . ?
C119 H11M 0.9700 . ?
C119 C118 1.519(14) . ?
C106 H10S 0.9700 . ?
C106 H10T 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.526(13) . ?
C21 C20 1.512(14) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.526(12) . ?
C114 H11N 0.9700 . ?
C114 H11O 0.9700 . ?
C114 C113 1.525(12) . ?
C117 H11P 0.9700 . ?
C117 H11Q 0.9700 . ?
C117 C118 1.518(13) . ?
C113 H11R 0.9700 . ?
C113 H11S 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.530(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.509(14) . ?
C26 C25 1.527(14) . ?
C45 H45 0.9300 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.507(13) . ?
C118 H11T 0.9700 . ?
C118 H11U 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.510(13) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C121 H12C 0.9700 . ?
C121 H12D 0.9700 . ?
C121 C122 1.514(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.524(15) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C122 H12E 0.9700 . ?
C122 H12F 0.9700 . ?
C122 C123 1.493(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.531(14) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C123 H12I 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Au2 Cl2 178.90(18) . . ?
N2 Au2 C58 81.7(3) . . ?
N2 Au2 C42 81.7(3) . . ?
C58 Au2 Cl2 97.7(2) . . ?
C58 Au2 C42 163.4(3) . . ?
C42 Au2 Cl2 98.9(2) . . ?
N3 Au3 Cl3 178.43(18) . . ?
N3 Au3 C83 81.4(3) . . ?
N3 Au3 C99 81.1(3) . . ?
C83 Au3 Cl3 99.8(2) . . ?
C83 Au3 C99 162.5(3) . . ?
C99 Au3 Cl3 97.7(2) . . ?
N1 Au1 Cl1 179.8(2) . . ?
N1 Au1 C1 81.5(3) . . ?
N1 Au1 C17 81.7(3) . . ?
C1 Au1 Cl1 98.3(2) . . ?
C1 Au1 C17 163.2(4) . . ?
C17 Au1 Cl1 98.5(3) . . ?
C85 O5 C100 117.5(7) . . ?
C89 N3 Au3 117.8(5) . . ?
C89 N3 C93 124.1(7) . . ?
C93 N3 Au3 118.1(5) . . ?
C15 O2 C30 119.5(7) . . ?
C44 O3 C59 116.2(7) . . ?
C3 O1 C18 118.5(7) . . ?
C48 N2 Au2 116.6(5) . . ?
C48 N2 C52 125.9(7) . . ?
C52 N2 Au2 117.2(5) . . ?
C97 O6 C112 119.5(7) . . ?
C11 N1 Au1 116.5(5) . . ?
C7 N1 Au1 117.8(5) . . ?
C7 N1 C11 125.5(7) . . ?
C56 O4 C71 120.2(6) . . ?
C57 C58 Au2 132.2(6) . . ?
C57 C58 C53 116.3(7) . . ?
C53 C58 Au2 111.5(6) . . ?
C88 C83 Au3 110.7(6) . . ?
C84 C83 Au3 129.4(6) . . ?
C84 C83 C88 119.9(7) . . ?
C83 C88 C89 116.6(7) . . ?
C87 C88 C83 119.3(8) . . ?
C87 C88 C89 124.1(8) . . ?
C6 C1 Au1 110.9(6) . . ?
C2 C1 Au1 131.2(7) . . ?
C2 C1 C6 117.9(7) . . ?
C1 C6 C7 116.8(7) . . ?
C5 C6 C1 120.7(8) . . ?
C5 C6 C7 122.5(8) . . ?
N3 C89 C88 113.5(7) . . ?
N3 C89 C90 118.6(8) . . ?
C90 C89 C88 127.9(8) . . ?
C58 C57 H57 119.1 . . ?
C58 C57 C56 121.9(8) . . ?
C56 C57 H57 119.1 . . ?
C43 C42 Au2 130.3(6) . . ?
C43 C42 C47 120.4(7) . . ?
C47 C42 Au2 109.3(6) . . ?
O3 C44 C43 115.0(8) . . ?
O3 C44 C45 124.5(7) . . ?
C45 C44 C43 120.6(8) . . ?
C58 C53 C52 116.1(7) . . ?
C54 C53 C58 121.1(8) . . ?
C54 C53 C52 122.5(7) . . ?
N2 C48 C47 115.2(7) . . ?
N2 C48 C49 117.8(8) . . ?
C49 C48 C47 127.0(8) . . ?
C94 C99 Au3 110.2(6) . . ?
C98 C99 Au3 130.1(6) . . ?
C98 C99 C94 119.7(7) . . ?
C83 C84 H84 120.3 . . ?
C83 C84 C85 119.3(8) . . ?
C85 C84 H84 120.3 . . ?
C42 C43 C44 119.2(8) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
N3 C93 C94 112.2(7) . . ?
N3 C93 C92 118.2(8) . . ?
C92 C93 C94 129.6(8) . . ?
N2 C52 C53 113.0(7) . . ?
N2 C52 C51 117.2(8) . . ?
C51 C52 C53 129.6(8) . . ?
C12 C17 Au1 110.3(6) . . ?
C16 C17 Au1 130.0(7) . . ?
C16 C17 C12 119.7(8) . . ?
C99 C94 C93 118.3(7) . . ?
C99 C94 C95 119.7(8) . . ?
C95 C94 C93 122.0(7) . . ?
N1 C11 C12 114.2(7) . . ?
N1 C11 C10 117.5(7) . . ?
C10 C11 C12 128.2(8) . . ?
O4 C71 H71A 111.0 . . ?
O4 C71 H71B 111.0 . . ?
O4 C71 C72 103.8(6) . . ?
H71A C71 H71B 109.0 . . ?
C72 C71 H71A 111.0 . . ?
C72 C71 H71B 111.0 . . ?
N1 C7 C6 113.0(7) . . ?
N1 C7 C8 117.1(8) . . ?
C8 C7 C6 129.9(8) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.5(8) . . ?
C55 C54 H54 119.7 . . ?
O5 C85 C84 114.8(7) . . ?
O5 C85 C86 123.5(7) . . ?
C86 C85 C84 121.7(8) . . ?
C54 C55 H55 120.5 . . ?
C54 C55 C56 119.1(7) . . ?
C56 C55 H55 120.5 . . ?
C42 C47 C48 117.2(7) . . ?
C46 C47 C42 119.8(8) . . ?
C46 C47 C48 123.0(8) . . ?
C17 C12 C11 117.1(7) . . ?
C17 C12 C13 119.0(8) . . ?
C13 C12 C11 123.9(7) . . ?
C99 C98 H98 120.1 . . ?
C99 C98 C97 119.8(8) . . ?
C97 C98 H98 120.1 . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 122.0(8) . . ?
C3 C2 H2 119.0 . . ?
C95 C96 H96 119.6 . . ?
C95 C96 C97 120.8(8) . . ?
C97 C96 H96 119.6 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.1(8) . . ?
C4 C5 H5 120.5 . . ?
C94 C95 H95 120.1 . . ?
C96 C95 C94 119.8(8) . . ?
C96 C95 H95 120.1 . . ?
O6 C112 H11A 110.7 . . ?
O6 C112 H11B 110.7 . . ?
O6 C112 C113 105.1(7) . . ?
H11A C112 H11B 108.8 . . ?
C113 C112 H11A 110.7 . . ?
C113 C112 H11B 110.7 . . ?
O2 C15 C16 114.8(7) . . ?
O2 C15 C14 125.6(8) . . ?
C14 C15 C16 119.7(8) . . ?
O1 C3 C2 115.9(8) . . ?
O1 C3 C4 125.5(8) . . ?
C4 C3 C2 118.5(8) . . ?
C17 C16 C15 121.7(8) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
H10A C101 H10B 108.1 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 C102 110.5(7) . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
O5 C100 C101 107.0(7) . . ?
O5 C100 H10C 110.3 . . ?
O5 C100 H10D 110.3 . . ?
C101 C100 H10C 110.3 . . ?
C101 C100 H10D 110.3 . . ?
H10C C100 H10D 108.6 . . ?
C88 C87 H87 119.5 . . ?
C88 C87 C86 121.0(9) . . ?
C86 C87 H87 119.5 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(8) . . ?
C14 C13 H13 119.5 . . ?
O3 C59 H59A 109.9 . . ?
O3 C59 H59B 109.9 . . ?
O3 C59 C60 109.0(8) . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.9 . . ?
C60 C59 H59B 109.9 . . ?
O4 C56 C57 114.2(7) . . ?
O4 C56 C55 124.9(7) . . ?
C55 C56 C57 120.9(7) . . ?
C71 C72 H72A 108.1 . . ?
C71 C72 H72B 108.1 . . ?
C71 C72 C73 116.8(7) . . ?
H72A C72 H72B 107.3 . . ?
C73 C72 H72A 108.1 . . ?
C73 C72 H72B 108.1 . . ?
C85 C86 H86 120.7 . . ?
C87 C86 C85 118.6(8) . . ?
C87 C86 H86 120.7 . . ?
C10 C9 H9 118.1 . . ?
C10 C9 C8 123.8(9) . . ?
C8 C9 H9 118.1 . . ?
C92 C91 H91 119.7 . . ?
C90 C91 H91 119.7 . . ?
C90 C91 C92 120.5(8) . . ?
H11C C110 H11D 107.7 . . ?
C111 C110 H11C 108.9 . . ?
C111 C110 H11D 108.9 . . ?
C109 C110 H11C 108.9 . . ?
C109 C110 H11D 108.9 . . ?
C109 C110 C111 113.2(8) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 C52 118.8(9) . . ?
C50 C51 H51 120.6 . . ?
H76A C76 H76B 107.6 . . ?
C77 C76 H76A 108.7 . . ?
C77 C76 H76B 108.7 . . ?
C75 C76 H76A 108.8 . . ?
C75 C76 H76B 108.7 . . ?
C75 C76 C77 114.0(7) . . ?
O6 C97 C98 113.6(7) . . ?
O6 C97 C96 126.2(8) . . ?
C96 C97 C98 120.2(8) . . ?
H10E C108 H10F 107.7 . . ?
C109 C108 H10E 108.8 . . ?
C109 C108 H10F 108.8 . . ?
C107 C108 H10E 108.8 . . ?
C107 C108 H10F 108.8 . . ?
C107 C108 C109 113.8(8) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 C11 118.2(8) . . ?
C9 C10 H10 120.9 . . ?
H10G C104 H10H 107.7 . . ?
C103 C104 H10G 108.8 . . ?
C103 C104 H10H 108.8 . . ?
C103 C104 C105 113.9(8) . . ?
C105 C104 H10G 108.8 . . ?
C105 C104 H10H 108.8 . . ?
C110 C111 H11E 109.5 . . ?
C110 C111 H11F 109.5 . . ?
C110 C111 H11G 109.5 . . ?
H11E C111 H11F 109.5 . . ?
H11E C111 H11G 109.5 . . ?
H11F C111 H11G 109.5 . . ?
C93 C92 C91 118.9(8) . . ?
C93 C92 H92 120.5 . . ?
C91 C92 H92 120.5 . . ?
H67A C67 H67B 107.7 . . ?
C66 C67 H67A 108.8 . . ?
C66 C67 H67B 108.8 . . ?
C68 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C68 C67 C66 113.9(8) . . ?
C104 C103 H10I 109.1 . . ?
C104 C103 H10J 109.1 . . ?
C104 C103 C102 112.5(8) . . ?
H10I C103 H10J 107.8 . . ?
C102 C103 H10I 109.1 . . ?
C102 C103 H10J 109.1 . . ?
C15 C14 H14 120.6 . . ?
C13 C14 C15 118.9(8) . . ?
C13 C14 H14 120.6 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
C76 C77 H77A 108.9 . . ?
C76 C77 H77B 108.9 . . ?
H77A C77 H77B 107.7 . . ?
C78 C77 C76 113.5(7) . . ?
C78 C77 H77A 108.9 . . ?
C78 C77 H77B 108.9 . . ?
C89 C90 C91 119.6(9) . . ?
C89 C90 H90 120.2 . . ?
C91 C90 H90 120.2 . . ?
H34A C34 H34B 107.7 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C35 C34 C33 113.3(7) . . ?
O2 C30 H30A 110.4 . . ?
O2 C30 H30B 110.4 . . ?
O2 C30 C31 106.5(7) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
H11H C115 H11I 107.3 . . ?
C116 C115 H11H 108.0 . . ?
C116 C115 H11I 108.0 . . ?
C114 C115 H11H 108.0 . . ?
C114 C115 H11I 108.0 . . ?
C114 C115 C116 117.0(7) . . ?
C7 C8 H8 121.3 . . ?
C9 C8 C7 117.5(9) . . ?
C9 C8 H8 121.3 . . ?
C48 C49 H49 120.7 . . ?
C50 C49 C48 118.6(9) . . ?
C50 C49 H49 120.7 . . ?
C5 C4 C3 121.8(8) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C70 C69 H69A 108.8 . . ?
C70 C69 H69B 108.8 . . ?
H69A C69 H69B 107.7 . . ?
C68 C69 C70 113.7(8) . . ?
C68 C69 H69A 108.8 . . ?
C68 C69 H69B 108.8 . . ?
C110 C109 C108 113.0(8) . . ?
C110 C109 H10K 109.0 . . ?
C110 C109 H10L 109.0 . . ?
C108 C109 H10K 109.0 . . ?
C108 C109 H10L 109.0 . . ?
H10K C109 H10L 107.8 . . ?
C76 C75 H75A 109.2 . . ?
C76 C75 H75B 109.2 . . ?
C76 C75 C74 111.9(7) . . ?
H75A C75 H75B 107.9 . . ?
C74 C75 H75A 109.2 . . ?
C74 C75 H75B 109.2 . . ?
C75 C74 H74A 108.2 . . ?
C75 C74 H74B 108.2 . . ?
H74A C74 H74B 107.4 . . ?
C73 C74 C75 116.2(7) . . ?
C73 C74 H74A 108.2 . . ?
C73 C74 H74B 108.2 . . ?
H79A C79 H79B 107.4 . . ?
C80 C79 H79A 108.3 . . ?
C80 C79 H79B 108.3 . . ?
C78 C79 H79A 108.3 . . ?
C78 C79 H79B 108.3 . . ?
C78 C79 C80 115.7(7) . . ?
O1 C18 H18A 110.2 . . ?
O1 C18 H18B 110.2 . . ?
O1 C18 C19 107.5(8) . . ?
H18A C18 H18B 108.5 . . ?
C19 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
C34 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C34 C33 C32 114.7(7) . . ?
H33A C33 H33B 107.6 . . ?
C32 C33 H33A 108.6 . . ?
C32 C33 H33B 108.6 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0(9) . . ?
C45 C46 H46 120.0 . . ?
C51 C50 H50 119.2 . . ?
C49 C50 C51 121.6(9) . . ?
C49 C50 H50 119.2 . . ?
H63A C63 H63B 107.8 . . ?
C62 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
C62 C63 C64 112.5(8) . . ?
C64 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C115 C116 H11J 109.1 . . ?
C115 C116 H11K 109.1 . . ?
H11J C116 H11K 107.9 . . ?
C117 C116 C115 112.4(8) . . ?
C117 C116 H11J 109.1 . . ?
C117 C116 H11K 109.1 . . ?
C63 C62 H62A 109.0 . . ?
C63 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
C61 C62 C63 113.0(9) . . ?
C61 C62 H62A 109.0 . . ?
C61 C62 H62B 109.0 . . ?
H39A C39 H39B 107.7 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
C38 C39 C40 113.4(7) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C79 C80 H80A 108.7 . . ?
C79 C80 H80B 108.7 . . ?
C79 C80 C81 114.2(7) . . ?
H80A C80 H80B 107.6 . . ?
C81 C80 H80A 108.7 . . ?
C81 C80 H80B 108.7 . . ?
C30 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
C30 C31 C32 115.4(8) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C38 C37 C36 113.7(7) . . ?
C36 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H12A C120 H12B 107.5 . . ?
C119 C120 H12A 108.5 . . ?
C119 C120 H12B 108.5 . . ?
C121 C120 H12A 108.5 . . ?
C121 C120 H12B 108.5 . . ?
C121 C120 C119 115.3(8) . . ?
C67 C66 H66A 109.0 . . ?
C67 C66 H66B 109.0 . . ?
C67 C66 C65 112.8(8) . . ?
H66A C66 H66B 107.8 . . ?
C65 C66 H66A 109.0 . . ?
C65 C66 H66B 109.0 . . ?
C34 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 C34 113.9(7) . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C67 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
C69 C68 C67 111.7(7) . . ?
C69 C68 H68A 109.3 . . ?
C69 C68 H68B 109.3 . . ?
H68A C68 H68B 107.9 . . ?
C72 C73 H73A 109.8 . . ?
C72 C73 H73B 109.8 . . ?
C74 C73 C72 109.4(7) . . ?
C74 C73 H73A 109.8 . . ?
C74 C73 H73B 109.8 . . ?
H73A C73 H73B 108.2 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 C33 112.3(7) . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C62 C61 H61A 108.9 . . ?
C62 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C60 C61 C62 113.3(9) . . ?
C60 C61 H61A 108.9 . . ?
C60 C61 H61B 108.9 . . ?
C108 C107 H10M 108.7 . . ?
C108 C107 H10N 108.7 . . ?
C108 C107 C106 114.2(8) . . ?
H10M C107 H10N 107.6 . . ?
C106 C107 H10M 108.7 . . ?
C106 C107 H10N 108.7 . . ?
C104 C105 H10O 108.7 . . ?
C104 C105 H10P 108.7 . . ?
H10O C105 H10P 107.6 . . ?
C106 C105 C104 114.2(8) . . ?
C106 C105 H10O 108.7 . . ?
C106 C105 H10P 108.7 . . ?
H28A C28 H28B 107.7 . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C29 C28 C27 113.5(9) . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C18 C19 C20 112.0(8) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C59 C60 C61 110.5(9) . . ?
C59 C60 H60A 109.6 . . ?
C59 C60 H60B 109.6 . . ?
C61 C60 H60A 109.6 . . ?
C61 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?
C39 C38 C37 114.9(7) . . ?
C39 C38 H38A 108.5 . . ?
C39 C38 H38B 108.5 . . ?
C37 C38 H38A 108.5 . . ?
C37 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C101 C102 C103 112.6(7) . . ?
C101 C102 H10Q 109.1 . . ?
C101 C102 H10R 109.1 . . ?
C103 C102 H10Q 109.1 . . ?
C103 C102 H10R 109.1 . . ?
H10Q C102 H10R 107.8 . . ?
C120 C119 H11L 109.0 . . ?
C120 C119 H11M 109.0 . . ?
H11L C119 H11M 107.8 . . ?
C118 C119 C120 113.0(8) . . ?
C118 C119 H11L 109.0 . . ?
C118 C119 H11M 109.0 . . ?
C107 C106 H10S 108.5 . . ?
C107 C106 H10T 108.5 . . ?
C105 C106 C107 114.9(8) . . ?
C105 C106 H10S 108.5 . . ?
C105 C106 H10T 108.5 . . ?
H10S C106 H10T 107.5 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C20 C21 C22 114.5(9) . . ?
C63 C64 H64A 109.1 . . ?
C63 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C65 C64 C63 112.5(8) . . ?
C65 C64 H64A 109.1 . . ?
C65 C64 H64B 109.1 . . ?
C115 C114 H11N 109.6 . . ?
C115 C114 H11O 109.6 . . ?
C115 C114 C113 110.4(7) . . ?
H11N C114 H11O 108.1 . . ?
C113 C114 H11N 109.6 . . ?
C113 C114 H11O 109.6 . . ?
C116 C117 H11P 108.5 . . ?
C116 C117 H11Q 108.5 . . ?
C116 C117 C118 114.9(8) . . ?
H11P C117 H11Q 107.5 . . ?
C118 C117 H11P 108.5 . . ?
C118 C117 H11Q 108.5 . . ?
C112 C113 C114 116.4(7) . . ?
C112 C113 H11R 108.2 . . ?
C112 C113 H11S 108.2 . . ?
C114 C113 H11R 108.2 . . ?
C114 C113 H11S 108.2 . . ?
H11R C113 H11S 107.3 . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 C37 113.8(7) . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C21 C22 C23 113.6(9) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C27 C26 C25 113.4(9) . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C44 C45 C46 120.1(8) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C80 C81 H81A 108.5 . . ?
C80 C81 H81B 108.5 . . ?
H81A C81 H81B 107.5 . . ?
C82 C81 C80 115.1(8) . . ?
C82 C81 H81A 108.5 . . ?
C82 C81 H81B 108.5 . . ?
C119 C118 C117 113.1(8) . . ?
C119 C118 H11T 109.0 . . ?
C119 C118 H11U 109.0 . . ?
C117 C118 H11T 109.0 . . ?
C117 C118 H11U 109.0 . . ?
H11T C118 H11U 107.8 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 C39 113.9(8) . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C77 C78 H78A 108.9 . . ?
C77 C78 H78B 108.9 . . ?
C79 C78 C77 113.3(7) . . ?
C79 C78 H78A 108.9 . . ?
C79 C78 H78B 108.9 . . ?
H78A C78 H78B 107.7 . . ?
C66 C65 H65A 108.9 . . ?
C66 C65 H65B 108.9 . . ?
C64 C65 C66 113.3(8) . . ?
C64 C65 H65A 108.9 . . ?
C64 C65 H65B 108.9 . . ?
H65A C65 H65B 107.7 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C26 C27 C28 114.4(9) . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C120 C121 H12C 108.8 . . ?
C120 C121 H12D 108.8 . . ?
H12C C121 H12D 107.7 . . ?
C122 C121 C120 113.6(8) . . ?
C122 C121 H12C 108.8 . . ?
C122 C121 H12D 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 C19 113.6(9) . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C24 C25 C26 115.0(10) . . ?
C24 C25 H25A 108.5 . . ?
C24 C25 H25B 108.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C121 C122 H12E 108.8 . . ?
C121 C122 H12F 108.8 . . ?
H12E C122 H12F 107.7 . . ?
C123 C122 C121 113.6(9) . . ?
C123 C122 H12E 108.8 . . ?
C123 C122 H12F 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C22 C23 C24 113.7(9) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C24 C23 112.4(10) . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C122 C123 H12G 109.5 . . ?
C122 C123 H12H 109.5 . . ?
C122 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 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
Au2 N2 C48 C47 1.5(9) . . . . ?
Au2 N2 C48 C49 -178.2(6) . . . . ?
Au2 N2 C52 C53 -7.0(9) . . . . ?
Au2 N2 C52 C51 177.0(6) . . . . ?
Au2 C58 C57 C56 -179.7(6) . . . . ?
Au2 C58 C53 C52 -3.1(9) . . . . ?
Au2 C58 C53 C54 -177.4(6) . . . . ?
Au2 C42 C43 C44 -179.6(6) . . . . ?
Au2 C42 C47 C48 1.3(9) . . . . ?
Au2 C42 C47 C46 179.8(6) . . . . ?
Au3 N3 C89 C88 -1.4(9) . . . . ?
Au3 N3 C89 C90 177.4(6) . . . . ?
Au3 N3 C93 C94 3.4(9) . . . . ?
Au3 N3 C93 C92 -175.9(7) . . . . ?
Au3 C83 C88 C89 -1.2(9) . . . . ?
Au3 C83 C88 C87 178.2(7) . . . . ?
Au3 C83 C84 C85 -179.5(6) . . . . ?
Au3 C99 C94 C93 -0.1(10) . . . . ?
Au3 C99 C94 C95 179.0(7) . . . . ?
Au3 C99 C98 C97 -179.9(6) . . . . ?
Au1 N1 C11 C12 -3.9(9) . . . . ?
Au1 N1 C11 C10 176.0(6) . . . . ?
Au1 N1 C7 C6 0.8(9) . . . . ?
Au1 N1 C7 C8 179.8(6) . . . . ?
Au1 C1 C6 C7 1.3(9) . . . . ?
Au1 C1 C6 C5 -177.9(6) . . . . ?
Au1 C1 C2 C3 -179.9(7) . . . . ?
Au1 C17 C12 C11 1.5(10) . . . . ?
Au1 C17 C12 C13 -178.2(6) . . . . ?
Au1 C17 C16 C15 177.5(7) . . . . ?
O5 C85 C86 C87 -179.6(8) . . . . ?
N3 C89 C90 C91 -2.0(13) . . . . ?
N3 C93 C94 C99 -2.1(11) . . . . ?
N3 C93 C94 C95 178.9(8) . . . . ?
N3 C93 C92 C91 -0.9(14) . . . . ?
O2 C15 C16 C17 -177.0(8) . . . . ?
O2 C15 C14 C13 178.1(8) . . . . ?
O2 C30 C31 C32 -173.6(8) . . . . ?
O3 C44 C43 C42 179.4(7) . . . . ?
O3 C44 C45 C46 -178.5(8) . . . . ?
O3 C59 C60 C61 -179.7(7) . . . . ?
O1 C3 C4 C5 179.3(8) . . . . ?
O1 C18 C19 C20 -176.5(8) . . . . ?
N2 C48 C47 C42 -1.9(11) . . . . ?
N2 C48 C47 C46 179.6(8) . . . . ?
N2 C48 C49 C50 1.8(13) . . . . ?
N2 C52 C51 C50 0.5(12) . . . . ?
O6 C112 C113 C114 176.1(8) . . . . ?
N1 C11 C12 C17 1.4(11) . . . . ?
N1 C11 C12 C13 -178.9(8) . . . . ?
N1 C11 C10 C9 1.2(13) . . . . ?
N1 C7 C8 C9 7.0(13) . . . . ?
O4 C71 C72 C73 -174.2(7) . . . . ?
C58 C57 C56 O4 179.6(7) . . . . ?
C58 C57 C56 C55 0.5(12) . . . . ?
C58 C53 C52 N2 6.6(10) . . . . ?
C58 C53 C52 C51 -178.1(8) . . . . ?
C58 C53 C54 C55 -5.7(13) . . . . ?
C83 C88 C89 N3 1.7(11) . . . . ?
C83 C88 C89 C90 -177.0(8) . . . . ?
C83 C88 C87 C86 3.3(13) . . . . ?
C83 C84 C85 O5 -179.3(7) . . . . ?
C83 C84 C85 C86 -0.9(13) . . . . ?
C88 C83 C84 C85 0.8(12) . . . . ?
C88 C89 C90 C91 176.6(9) . . . . ?
C88 C87 C86 C85 -3.3(13) . . . . ?
C1 C6 C7 N1 -1.4(11) . . . . ?
C1 C6 C7 C8 179.7(9) . . . . ?
C1 C6 C5 C4 -1.6(13) . . . . ?
C1 C2 C3 O1 179.0(8) . . . . ?
C1 C2 C3 C4 -3.6(13) . . . . ?
C6 C1 C2 C3 2.3(13) . . . . ?
C6 C7 C8 C9 -174.2(9) . . . . ?
C6 C5 C4 C3 0.3(13) . . . . ?
C89 N3 C93 C94 -179.6(7) . . . . ?
C89 N3 C93 C92 1.0(13) . . . . ?
C89 C88 C87 C86 -177.3(8) . . . . ?
C57 C58 C53 C52 178.4(7) . . . . ?
C57 C58 C53 C54 4.1(12) . . . . ?
C42 C47 C46 C45 -0.2(13) . . . . ?
C44 O3 C59 C60 175.4(7) . . . . ?
C53 C58 C57 C56 -1.6(12) . . . . ?
C53 C52 C51 C50 -174.6(9) . . . . ?
C53 C54 C55 C56 4.4(12) . . . . ?
C48 N2 C52 C53 178.5(7) . . . . ?
C48 N2 C52 C51 2.6(12) . . . . ?
C48 C47 C46 C45 178.3(8) . . . . ?
C48 C49 C50 C51 1.1(15) . . . . ?
C99 C94 C95 C96 1.5(13) . . . . ?
C99 C98 C97 O6 -178.8(8) . . . . ?
C99 C98 C97 C96 1.1(13) . . . . ?
C84 C83 C88 C89 178.6(8) . . . . ?
C84 C83 C88 C87 -2.0(12) . . . . ?
C84 C85 C86 C87 2.1(13) . . . . ?
C43 C42 C47 C48 -177.5(8) . . . . ?
C43 C42 C47 C46 1.1(12) . . . . ?
C43 C44 C45 C46 0.7(13) . . . . ?
C93 N3 C89 C88 -178.4(7) . . . . ?
C93 N3 C89 C90 0.5(12) . . . . ?
C93 C94 C95 C96 -179.5(8) . . . . ?
C52 N2 C48 C47 176.0(7) . . . . ?
C52 N2 C48 C49 -3.8(12) . . . . ?
C52 C53 C54 C55 -179.6(8) . . . . ?
C52 C51 C50 C49 -2.3(14) . . . . ?
C17 C12 C13 C14 -0.9(13) . . . . ?
C94 C99 C98 C97 -1.4(13) . . . . ?
C94 C93 C92 C91 179.8(9) . . . . ?
C11 N1 C7 C6 176.6(7) . . . . ?
C11 N1 C7 C8 -4.4(13) . . . . ?
C11 C12 C13 C14 179.4(8) . . . . ?
C71 O4 C56 C57 179.0(7) . . . . ?
C71 O4 C56 C55 -1.9(12) . . . . ?
C71 C72 C73 C74 176.7(8) . . . . ?
C7 N1 C11 C12 -179.7(8) . . . . ?
C7 N1 C11 C10 0.2(12) . . . . ?
C7 C6 C5 C4 179.2(8) . . . . ?
C54 C53 C52 N2 -179.2(7) . . . . ?
C54 C53 C52 C51 -3.9(14) . . . . ?
C54 C55 C56 O4 179.1(8) . . . . ?
C54 C55 C56 C57 -1.8(12) . . . . ?
C85 O5 C100 C101 -177.6(7) . . . . ?
C47 C42 C43 C44 -1.1(12) . . . . ?
C47 C48 C49 C50 -178.0(9) . . . . ?
C47 C46 C45 C44 -0.7(13) . . . . ?
C12 C17 C16 C15 -2.8(13) . . . . ?
C12 C11 C10 C9 -178.9(9) . . . . ?
C12 C13 C14 C15 0.5(13) . . . . ?
C98 C99 C94 C93 -178.9(8) . . . . ?
C98 C99 C94 C95 0.2(13) . . . . ?
C2 C1 C6 C7 179.6(8) . . . . ?
C2 C1 C6 C5 0.3(12) . . . . ?
C2 C3 C4 C5 2.3(13) . . . . ?
C5 C6 C7 N1 177.8(8) . . . . ?
C5 C6 C7 C8 -1.0(15) . . . . ?
C95 C96 C97 O6 -179.6(8) . . . . ?
C95 C96 C97 C98 0.6(13) . . . . ?
C112 O6 C97 C98 -178.4(7) . . . . ?
C112 O6 C97 C96 1.8(13) . . . . ?
C15 O2 C30 C31 -171.0(8) . . . . ?
C3 O1 C18 C19 176.2(7) . . . . ?
C16 C17 C12 C11 -178.3(8) . . . . ?
C16 C17 C12 C13 2.0(13) . . . . ?
C16 C15 C14 C13 -1.2(13) . . . . ?
C100 O5 C85 C84 176.4(7) . . . . ?
C100 O5 C85 C86 -2.0(12) . . . . ?
C100 C101 C102 C103 -175.3(7) . . . . ?
C87 C88 C89 N3 -177.7(8) . . . . ?
C87 C88 C89 C90 3.6(14) . . . . ?
C59 O3 C44 C43 -175.8(7) . . . . ?
C59 O3 C44 C45 3.4(12) . . . . ?
C56 O4 C71 C72 -172.7(7) . . . . ?
C76 C77 C78 C79 -178.4(8) . . . . ?
C76 C75 C74 C73 -178.4(8) . . . . ?
C97 O6 C112 C113 173.9(7) . . . . ?
C97 C96 C95 C94 -1.8(14) . . . . ?
C108 C107 C106 C105 -178.0(8) . . . . ?
C10 C11 C12 C17 -178.4(9) . . . . ?
C10 C11 C12 C13 1.3(14) . . . . ?
C10 C9 C8 C7 -6.1(15) . . . . ?
C104 C103 C102 C101 178.7(7) . . . . ?
C104 C105 C106 C107 -179.3(8) . . . . ?
C111 C110 C109 C108 -175.4(8) . . . . ?
C92 C93 C94 C99 177.2(10) . . . . ?
C92 C93 C94 C95 -1.8(16) . . . . ?
C92 C91 C90 C89 2.1(14) . . . . ?
C67 C66 C65 C64 179.3(8) . . . . ?
C103 C104 C105 C106 -179.7(8) . . . . ?
C14 C15 C16 C17 2.4(13) . . . . ?
C70 C69 C68 C67 177.9(8) . . . . ?
C77 C76 C75 C74 -178.8(7) . . . . ?
C90 C91 C92 C93 -0.6(15) . . . . ?
C34 C33 C32 C31 -170.9(8) . . . . ?
C34 C35 C36 C37 176.1(8) . . . . ?
C30 O2 C15 C16 175.6(8) . . . . ?
C30 O2 C15 C14 -3.7(13) . . . . ?
C30 C31 C32 C33 -179.5(8) . . . . ?
C115 C116 C117 C118 179.7(8) . . . . ?
C115 C114 C113 C112 -176.8(8) . . . . ?
C8 C9 C10 C11 1.9(15) . . . . ?
C49 C48 C47 C42 177.8(9) . . . . ?
C49 C48 C47 C46 -0.7(14) . . . . ?
C109 C108 C107 C106 -177.9(8) . . . . ?
C75 C76 C77 C78 176.2(8) . . . . ?
C75 C74 C73 C72 -177.7(7) . . . . ?
C79 C80 C81 C82 179.2(8) . . . . ?
C18 O1 C3 C2 -178.9(8) . . . . ?
C18 O1 C3 C4 4.0(13) . . . . ?
C18 C19 C20 C21 176.0(8) . . . . ?
C33 C34 C35 C36 -178.6(8) . . . . ?
C63 C62 C61 C60 -178.4(8) . . . . ?
C63 C64 C65 C66 178.6(8) . . . . ?
C116 C115 C114 C113 176.4(8) . . . . ?
C116 C117 C118 C119 -177.2(8) . . . . ?
C62 C63 C64 C65 -179.6(8) . . . . ?
C62 C61 C60 C59 178.7(8) . . . . ?
C80 C79 C78 C77 -179.1(8) . . . . ?
C120 C119 C118 C117 176.0(8) . . . . ?
C120 C121 C122 C123 -178.7(9) . . . . ?
C66 C67 C68 C69 -179.4(8) . . . . ?
C35 C34 C33 C32 172.5(8) . . . . ?
C68 C67 C66 C65 178.3(8) . . . . ?
C107 C108 C109 C110 179.8(8) . . . . ?
C105 C104 C103 C102 179.6(8) . . . . ?
C38 C39 C40 C41 -177.9(9) . . . . ?
C38 C37 C36 C35 177.9(8) . . . . ?
C102 C101 C100 O5 177.5(7) . . . . ?
C119 C120 C121 C122 177.9(8) . . . . ?
C21 C22 C23 C24 179.4(9) . . . . ?
C64 C63 C62 C61 179.2(8) . . . . ?
C114 C115 C116 C117 -175.8(8) . . . . ?
C36 C37 C38 C39 -178.7(8) . . . . ?
C22 C21 C20 C19 -176.7(8) . . . . ?
C22 C23 C24 C25 178.0(9) . . . . ?
C26 C25 C24 C23 177.2(9) . . . . ?
C45 C44 C43 C42 0.2(12) . . . . ?
C40 C39 C38 C37 -179.3(8) . . . . ?
C78 C79 C80 C81 179.9(8) . . . . ?
C27 C26 C25 C24 177.9(9) . . . . ?
C121 C120 C119 C118 178.4(8) . . . . ?
C20 C21 C22 C23 -179.6(9) . . . . ?
C25 C26 C27 C28 178.7(9) . . . . ?
C29 C28 C27 C26 171.6(9) . . . . ?

_olex2_date_sample_data_collection 2017-01-09
_olex2_date_sample_submission    2017-01-05
_olex2_exptl_crystal_mounting_method 'oil on 150 micrometre micromount'
_olex2_submission_original_sample_id RB153r
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.698

# start Validation Reply Form
_vrf_PLAT971_dwb1701a            
;
PROBLEM: Check Calcd Resid. Dens. 0.87A From Au1 6.47 eA-3
RESPONSE: The high residual density is due to unresolved non-merohedral 
          twinning present. It was not possible to get a satisfactory model
		  for this twinning due to the large extent of overlap of reflections.
;
_vrf_PLAT973_dwb1701a            
;
PROBLEM: Check Calcd Positive Resid. Density on Au3 2.75 eA-3
RESPONSE: The high residual density is due to unresolved non-merohedral 
          twinning present. It was not possible to get a satisfactory model
		  for this twinning due to the large extent of overlap of reflections.
;
####################################################################### 
# 
# 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_dwb1718a
_database_code_depnum_ccdc_archive 'CCDC 1991484'
loop_
_audit_author_name
_audit_author_address
'Adrian Whitwood'
;University of York
United Kingdom
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-12-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H74 Au N O2'
_chemical_formula_sum            'C54 H74 Au N O2'
_chemical_formula_weight         966.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H74 Au1 N1 O2'
_chemical_oxdiff_usercomment     'Rachel Bean RB186b'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.7316(4)
_cell_length_b                   13.9293(4)
_cell_length_c                   26.4188(6)
_cell_angle_alpha                86.646(2)
_cell_angle_beta                 86.841(2)
_cell_angle_gamma                66.516(3)
_cell_volume                     4623.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17576
_cell_measurement_temperature    109.95(10)
_cell_measurement_theta_max      70.8140
_cell_measurement_theta_min      6.0430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.279
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -5 0.0336
0 -1 5 0.0328
-2 0 -5 0.0626
-5 -3 2 0.0990
0 -5 -2 0.0290
-1 -1 5 0.0529
0 1 0 0.0255
1 0 5 0.0446
5 3 1 0.1061
0 3 5 0.0319
3 -1 5 0.0589
4 2 -5 0.0943
-2 -3 -5 0.0651

_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.058
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 1.0000 -5.0002 -0.0334 0.0609 -0.3130
0.0000 -1.0000 5.0002 0.0334 -0.0609 0.3130
-2.0000 -0.0000 -5.0005 -0.0593 0.2754 -0.2470
-5.0000 -3.0000 1.9993 -0.0618 0.5103 0.2961
0.0000 -5.0000 -1.9986 -0.5749 -0.0693 0.1920
-1.0000 -1.0000 4.9999 0.0724 0.0551 0.3166
-0.0000 1.0000 -0.0003 0.1040 0.0173 -0.0587
1.0000 -0.0000 5.0002 0.0983 -0.1595 0.2506
5.0000 3.0000 1.0006 0.1442 -0.5364 -0.1435
-0.0000 3.0000 4.9991 0.4493 0.0085 0.0780
3.0000 -1.0000 5.0011 -0.0838 -0.4087 0.3021
4.0000 2.0000 -4.9993 -0.0856 -0.3856 -0.3863
-2.0000 -3.0000 -4.9997 -0.3712 0.2234 -0.0708

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0427
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48560
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.068
_diffrn_reflns_theta_max         67.068
_diffrn_reflns_theta_min         3.462
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  21.00   1.00    2.50    --    0.00 -57.00 -30.00   90
  2  ω    -72.00  26.00   1.00    2.50    --    0.00 -37.00  30.00   98
  3  ω    -21.00  69.00   1.00    2.50    --    0.00  57.00-180.00   90
  4  ω      1.00  96.00   1.00    9.00    --   54.00 -99.00-150.00   95
  5  ω     23.00 111.00   1.00    9.00    --   54.00-125.00 -90.00   88
  6  ω    -15.00  75.00   1.00    9.00    --   54.00 -57.00 -60.00   90
  7  ω    -18.00  80.00   1.00    9.00    --   54.00 -37.00-120.00   98
  8  ω     33.00 123.00   1.00    9.00    --   54.00  57.00-150.00   90
  9  ω     28.00 126.00   1.00    9.00    --   54.00  37.00-180.00   98
 10  ω     33.00 123.00   1.00    9.00    --   54.00  57.00  90.00   90
 11  ω    -16.00  84.00   1.00    9.00    --   54.00 -77.00  60.00  100
 12  ω     86.00 178.00   1.00    9.00    --  108.00  50.00  60.00   92
 13  ω    100.00 178.00   1.00    9.00    --  108.00 111.00  60.00   78
 14  ω     36.00 116.00   1.00    9.00    --  108.00-111.00  90.00   80
 15  ω    100.00 178.00   1.00    9.00    --  108.00 111.00 -90.00   78
 16  ω     35.00 142.00   1.00    9.00    --  108.00 -25.00-120.00  107
 17  ω     38.00 130.00   1.00    9.00    --  108.00 -50.00 -60.00   92
 18  ω     40.00 130.00   1.00    9.00    --  108.00 -63.00 -30.00   90
 19  ω     35.00 142.00   1.00    9.00    --  108.00 -25.00 120.00  107
 20  ω     38.00 138.00   1.00    9.00    --  108.00 -77.00  90.00  100
 21  ω     36.00 116.00   1.00    9.00    --  108.00-111.00-180.00   80
 22  ω     36.00 116.00   1.00    9.00    --  108.00-111.00   0.00   80
 23  ω     82.00 178.00   1.00    9.00    --  108.00  37.00-150.00   96
 24  ω     40.00 130.00   1.00    9.00    --  108.00 -63.00 150.00   90
 25  ω     35.00 142.00   1.00    9.00    --  108.00 -25.00  30.00  107
 26  ω     36.00 116.00   1.00    9.00    --  108.00-111.00 -90.00   80
 27  ω    -73.00  44.00   1.00    2.50    --    0.00 -19.00 150.00  117
 28  ω    -26.00  72.00   1.00    2.50    --    0.00  37.00  90.00   98
 29  ω    -30.00  70.00   1.00    2.50    --    0.00  77.00   0.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0390509000
_diffrn_orient_matrix_UB_12      0.1039923000
_diffrn_orient_matrix_UB_13      0.0274712000
_diffrn_orient_matrix_UB_21      -0.1159434000
_diffrn_orient_matrix_UB_22      0.0173428000
_diffrn_orient_matrix_UB_23      -0.0087011000
_diffrn_orient_matrix_UB_31      -0.0036480000
_diffrn_orient_matrix_UB_32      -0.0587277000
_diffrn_orient_matrix_UB_33      0.0508525000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13117
_reflns_number_total             16525
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 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         4.979
_refine_diff_density_min         -2.333
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         16525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.044
_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)+(0.0516P)²+28.8477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1301
_refine_special_details          
'Residual electron density around Au and close O atoms- suspected small amount of twinning/slippage within crystal- unable to be modelled accurately resulting in many checkcif errors'
_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.a Secondary CH2 refined with riding coordinates:
 C19A(H19A,H19B), C37A(H37A,H37B), C38A(H38A,H38B), C25B(H25C,H25D), C33A(H33A,
 H33B), C23A(H23A,H23B), C20A(H20A,H20B), C51A(H51A,H51B), C31B(H31C,H31D),
 C21B(H21C,H21D), C52A(H52A,H52B), C26B(H26C,H26D), C25A(H25A,H25B), C34A(H34A,
 H34B), C52B(H52C,H52D), C18A(H18A,H18B), C50A(H50A,H50B), C22A(H22A,H22B),
 C28B(H28C,H28D), C24A(H24A,H24B), C30B(H30C,H30D), C33B(H33C,H33D), C26A(H26A,
 H26B), C35A(H35A,H35B), C27A(H27A,H27B), C30A(H30A,H30B), C20B(H20C,H20D),
 C51B(H51C,H51D), C50B(H50C,H50D), C21A(H21A,H21B), C23B(H23C,H23D), C36A(H36A,
 H36B), C28A(H28A,H28B), C24B(H24C,H24D), C35B(H35C,H35D), C27B(H27C,H27D),
 C32A(H32A,H32B), C22B(H22C,H22D), C32B(H32C,H32D), C40A(H40A,H40B), C37B(H37C,
 H37D), C39B(H39C,H39D), C36B(H36C,H36D), C19B(H19C,H19D), C34B(H34C,H34D),
 C38B(H38C,H38D), C53A(H53A,H53B), C31A(H31A,H31B), C18B(H18C,H18D), C53B(H53C,
 H53D), C40B(H40C,H40D), C39A(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C4A(H4A), C10A(H10A), C49B(H49B), C2B(H2B), C5A(H5A), C46A(H46A),
 C48A(H48A), C13B(H13B), C16A(H16A), C14B(H14B), C13A(H13A), C9B(H9B),
 C46B(H46B), C49A(H49A), C48B(H48B), C9A(H9A), C14A(H14A), C8B(H8B), C4B(H4B),
 C45A(H45A), C16B(H16B), C8A(H8A), C10B(H10B), C45B(H45B), C5B(H5B)
2.c Idealised Me refined as rotating group:
 C29B(H29D,H29E,H29F), C41A(H41A,H41B,H41C), C29A(H29A,H29B,H29C), C54B(H54D,
 H54E,H54F), C54A(H54A,H54B,H54C), C41B(H41D,H41E,H41F)
;
_atom_sites_solution_hydrogens   geom
_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
Au1A Au 0.99674(2) 0.51188(2) 0.73963(2) 0.02545(8) Uani 1 1 d . . . . .
Au1B Au 0.39569(2) 0.35644(2) 0.32829(2) 0.03027(8) Uani 1 1 d . . . . .
O2A O 1.0214(4) 0.8346(3) 0.62099(18) 0.0361(11) Uani 1 1 d . . . . .
O1A O 0.8062(3) 0.3077(3) 0.87095(17) 0.0325(10) Uani 1 1 d . . . . .
N1A N 1.1438(4) 0.4001(4) 0.73138(18) 0.0234(10) Uani 1 1 d . . . . .
O2B O 0.5868(4) 0.5681(4) 0.19877(18) 0.0434(12) Uani 1 1 d . . . . .
O1B O 0.3755(4) 0.0371(4) 0.45219(19) 0.0403(11) Uani 1 1 d . . . . .
N1B N 0.2504(4) 0.4701(4) 0.33929(19) 0.0289(12) Uani 1 1 d . . . . .
C42A C 0.8524(5) 0.6195(5) 0.7517(2) 0.0233(12) Uani 1 1 d . . . . .
C1A C 0.9774(5) 0.3966(5) 0.7856(2) 0.0257(13) Uani 1 1 d . . . . .
C17B C 0.4145(5) 0.4716(5) 0.2838(2) 0.0274(13) Uani 1 1 d . . . . .
C11A C 1.2166(5) 0.4255(5) 0.7030(2) 0.0275(13) Uani 1 1 d . . . . .
C17A C 1.0614(5) 0.5940(5) 0.6915(2) 0.0251(12) Uani 1 1 d . . . . .
C3A C 0.8907(5) 0.3119(5) 0.8426(2) 0.0285(13) Uani 1 1 d . . . . .
C42B C 0.5410(5) 0.2481(5) 0.3172(2) 0.0317(14) Uani 1 1 d . . . . .
C12A C 1.1724(5) 0.5321(5) 0.6807(2) 0.0283(13) Uani 1 1 d . . . . .
C15B C 0.5021(5) 0.5622(5) 0.2282(2) 0.0309(14) Uani 1 1 d . . . . .
C2A C 0.8880(5) 0.3985(5) 0.8134(2) 0.0279(13) Uani 1 1 d . . . . .
H2A H 0.8256 0.4586 0.8124 0.033 Uiso 1 1 calc R . . . .
C4A C 0.9838(5) 0.2203(5) 0.8439(2) 0.0331(15) Uani 1 1 d . . . . .
H4A H 0.9853 0.1619 0.8633 0.040 Uiso 1 1 calc R . . . .
C10A C 1.3197(5) 0.3508(5) 0.7000(2) 0.0338(15) Uani 1 1 d . . . . .
H10A H 1.3721 0.3648 0.6812 0.041 Uiso 1 1 calc R . . . .
C19A C 0.6267(5) 0.3833(5) 0.9052(2) 0.0308(14) Uani 1 1 d . . . . .
H19A H 0.6536 0.3545 0.9383 0.037 Uiso 1 1 calc R . . . .
H19B H 0.6090 0.3318 0.8891 0.037 Uiso 1 1 calc R . . . .
C1B C 0.3322(5) 0.2744(5) 0.3785(2) 0.0311(14) Uani 1 1 d . . . . .
C49B C 0.8030(5) 0.1785(5) 0.2707(3) 0.0365(15) Uani 1 1 d . . . . .
H49B H 0.7752 0.2510 0.2660 0.044 Uiso 1 1 calc R . . . .
C7B C 0.1819(5) 0.4464(5) 0.3710(2) 0.0329(14) Uani 1 1 d . . . . .
C44B C 0.7380(5) 0.1288(5) 0.2920(2) 0.0320(14) Uani 1 1 d . . . . .
C47A C 0.4457(5) 0.8584(5) 0.8147(2) 0.0306(14) Uani 1 1 d . . . . .
C29B C 0.7749(6) -1.0590(5) 0.6692(3) 0.0383(16) Uani 1 1 d . . . . .
H29D H 0.8039 -1.0746 0.6353 0.057 Uiso 1 1 calc GR . . . .
H29E H 0.7574 -1.1155 0.6833 0.057 Uiso 1 1 calc GR . . . .
H29F H 0.8263 -1.0506 0.6897 0.057 Uiso 1 1 calc GR . . . .
C6B C 0.2248(5) 0.3395(5) 0.3931(2) 0.0302(14) Uani 1 1 d . . . . .
C7A C 1.1644(5) 0.3066(5) 0.7575(2) 0.0285(13) Uani 1 1 d . . . . .
C12B C 0.3222(5) 0.5661(5) 0.2837(2) 0.0308(14) Uani 1 1 d . . . . .
C2B C 0.3774(5) 0.1753(5) 0.3990(2) 0.0324(14) Uani 1 1 d . . . . .
H2B H 0.4468 0.1326 0.3895 0.039 Uiso 1 1 calc R . . . .
C37A C 0.7735(5) 1.5515(5) 0.4695(2) 0.0324(14) Uani 1 1 d . . . . .
H37A H 0.7445 1.5791 0.5024 0.039 Uiso 1 1 calc R . . . .
H37B H 0.7199 1.5360 0.4534 0.039 Uiso 1 1 calc R . . . .
C5A C 1.0735(5) 0.2170(5) 0.8162(2) 0.0304(14) Uani 1 1 d . . . . .
H5A H 1.1354 0.1563 0.8170 0.036 Uiso 1 1 calc R . . . .
C43A C 0.7660(5) 0.6772(5) 0.7628(2) 0.0293(14) Uani 1 1 d . . . . .
C15A C 1.0768(5) 0.7352(5) 0.6396(2) 0.0301(14) Uani 1 1 d . . . . .
C46A C 0.5044(5) 0.9031(5) 0.7849(3) 0.0379(16) Uani 1 1 d . . . . .
H46A H 0.4733 0.9743 0.7763 0.045 Uiso 1 1 calc R . . . .
C43B C 0.6272(6) 0.1927(5) 0.3073(2) 0.0342(15) Uani 1 1 d . . . . .
C38A C 0.7963(5) 1.6354(5) 0.4372(3) 0.0318(14) Uani 1 1 d . . . . .
H38A H 0.8502 1.6505 0.4532 0.038 Uiso 1 1 calc R . . . .
H38B H 0.8248 1.6079 0.4042 0.038 Uiso 1 1 calc R . . . .
C48A C 0.4963(5) 0.7526(5) 0.8264(3) 0.0343(15) Uani 1 1 d . . . . .
H48A H 0.4599 0.7192 0.8461 0.041 Uiso 1 1 calc R . . . .
C25B C 0.6198(5) -0.6805(5) 0.6051(2) 0.0320(14) Uani 1 1 d . . . . .
H25C H 0.6788 -0.6701 0.6188 0.038 Uiso 1 1 calc R . . . .
H25D H 0.6409 -0.7052 0.5710 0.038 Uiso 1 1 calc R . . . .
C13B C 0.3215(6) 0.6562(5) 0.2563(2) 0.0358(15) Uani 1 1 d . . . . .
H13B H 0.2602 0.7176 0.2566 0.043 Uiso 1 1 calc R . . . .
C16A C 1.0163(5) 0.6928(5) 0.6701(2) 0.0299(14) Uani 1 1 d . . . . .
H16A H 0.9442 0.7324 0.6758 0.036 Uiso 1 1 calc R . . . .
C14B C 0.4101(6) 0.6543(5) 0.2291(3) 0.0376(16) Uani 1 1 d . . . . .
H14B H 0.4090 0.7143 0.2113 0.045 Uiso 1 1 calc R . . . .
C6A C 1.0713(5) 0.3047(5) 0.7871(2) 0.0284(13) Uani 1 1 d . . . . .
C33A C 0.9267(5) 1.1829(5) 0.5487(3) 0.0355(15) Uani 1 1 d . . . . .
H33A H 0.8717 1.1685 0.5332 0.043 Uiso 1 1 calc R . . . .
H33B H 0.8990 1.2111 0.5816 0.043 Uiso 1 1 calc R . . . .
C23A C 0.2530(5) 0.5430(5) 0.9831(2) 0.0297(13) Uani 1 1 d . . . . .
H23A H 0.2347 0.4924 0.9666 0.036 Uiso 1 1 calc R . . . .
H23B H 0.2809 0.5126 1.0159 0.036 Uiso 1 1 calc R . . . .
C11B C 0.2309(5) 0.5633(5) 0.3151(2) 0.0326(14) Uani 1 1 d . . . . .
C20A C 0.5273(5) 0.4825(5) 0.9115(2) 0.0302(14) Uani 1 1 d . . . . .
H20A H 0.5012 0.5113 0.8782 0.036 Uiso 1 1 calc R . . . .
H20B H 0.5454 0.5337 0.9276 0.036 Uiso 1 1 calc R . . . .
C13A C 1.2316(5) 0.5762(5) 0.6504(2) 0.0295(13) Uani 1 1 d . . . . .
H13A H 1.3035 0.5372 0.6437 0.035 Uiso 1 1 calc R . . . .
C51A C 0.2713(5) 0.8670(5) 0.8593(2) 0.0303(14) Uani 1 1 d . . . . .
H51A H 0.3099 0.8272 0.8884 0.036 Uiso 1 1 calc R . . . .
H51B H 0.2651 0.8178 0.8364 0.036 Uiso 1 1 calc R . . . .
C44A C 0.6569(5) 0.7406(5) 0.7798(2) 0.0304(14) Uani 1 1 d . . . . .
C31B C 0.7667(5) 0.4964(5) 0.1659(3) 0.0321(14) Uani 1 1 d . . . . .
H31C H 0.7403 0.5219 0.1324 0.039 Uiso 1 1 calc R . . . .
H31D H 0.7804 0.5512 0.1813 0.039 Uiso 1 1 calc R . . . .
C21B C 0.4708(5) -0.3056(5) 0.5331(3) 0.0347(15) Uani 1 1 d . . . . .
H21C H 0.4911 -0.3312 0.4991 0.042 Uiso 1 1 calc R . . . .
H21D H 0.5312 -0.2970 0.5464 0.042 Uiso 1 1 calc R . . . .
C52A C 0.1603(5) 0.9410(5) 0.8770(3) 0.0310(14) Uani 1 1 d . . . . .
H52A H 0.1667 0.9894 0.9002 0.037 Uiso 1 1 calc R . . . .
H52B H 0.1224 0.9818 0.8479 0.037 Uiso 1 1 calc R . . . .
C9B C 0.0568(5) 0.6209(6) 0.3545(3) 0.0381(16) Uani 1 1 d . . . . .
H9B H -0.0106 0.6732 0.3596 0.046 Uiso 1 1 calc R . . . .
C26B C 0.5986(5) -0.7649(5) 0.6376(3) 0.0334(14) Uani 1 1 d . . . . .
H26C H 0.5757 -0.7398 0.6715 0.040 Uiso 1 1 calc R . . . .
H26D H 0.5410 -0.7771 0.6233 0.040 Uiso 1 1 calc R . . . .
C46B C 0.8872(6) -0.0366(5) 0.2824(3) 0.0376(16) Uani 1 1 d . . . . .
H46B H 0.9152 -0.1093 0.2864 0.045 Uiso 1 1 calc R . . . .
C49A C 0.5988(6) 0.6952(5) 0.8098(3) 0.0379(16) Uani 1 1 d . . . . .
H49A H 0.6302 0.6242 0.8189 0.045 Uiso 1 1 calc R . . . .
C25A C 0.0653(5) 0.6212(5) 1.0224(2) 0.0296(13) Uani 1 1 d . . . . .
H25A H 0.0495 0.5684 1.0063 0.036 Uiso 1 1 calc R . . . .
H25B H 0.0909 0.5936 1.0559 0.036 Uiso 1 1 calc R . . . .
C48B C 0.9071(6) 0.1207(5) 0.2569(3) 0.0379(16) Uani 1 1 d . . . . .
H48B H 0.9493 0.1552 0.2441 0.046 Uiso 1 1 calc R . . . .
C34A C 0.9481(5) 1.2660(5) 0.5161(3) 0.0331(14) Uani 1 1 d . . . . .
H34A H 0.9761 1.2382 0.4831 0.040 Uiso 1 1 calc R . . . .
H34B H 1.0020 1.2818 0.5317 0.040 Uiso 1 1 calc R . . . .
C52B C 1.2305(5) -0.0696(5) 0.1920(3) 0.0362(15) Uani 1 1 d . . . . .
H52C H 1.2269 -0.1273 0.1744 0.043 Uiso 1 1 calc R . . . .
H52D H 1.2733 -0.0988 0.2215 0.043 Uiso 1 1 calc R . . . .
C3B C 0.3199(5) 0.1368(5) 0.4343(2) 0.0333(14) Uani 1 1 d . . . . .
C18A C 0.7118(5) 0.4037(5) 0.8736(2) 0.0287(13) Uani 1 1 d . . . . .
H18A H 0.6870 0.4286 0.8397 0.034 Uiso 1 1 calc R . . . .
H18B H 0.7280 0.4571 0.8888 0.034 Uiso 1 1 calc R . . . .
C9A C 1.3435(6) 0.2555(6) 0.7254(3) 0.0393(16) Uani 1 1 d . . . . .
H9A H 1.4127 0.2053 0.7235 0.047 Uiso 1 1 calc R . . . .
C14A C 1.1837(5) 0.6779(5) 0.6302(2) 0.0339(15) Uani 1 1 d . . . . .
H14A H 1.2237 0.7073 0.6103 0.041 Uiso 1 1 calc R . . . .
C8B C 0.0804(5) 0.5257(6) 0.3787(3) 0.0366(15) Uani 1 1 d . . . . .
H8B H 0.0301 0.5133 0.4000 0.044 Uiso 1 1 calc R . . . .
C4B C 0.2164(5) 0.1991(6) 0.4481(3) 0.0374(16) Uani 1 1 d . . . . .
H4B H 0.1784 0.1733 0.4712 0.045 Uiso 1 1 calc R . . . .
C50A C 0.3335(5) 0.9249(5) 0.8325(3) 0.0335(15) Uani 1 1 d . . . . .
H50A H 0.2944 0.9635 0.8032 0.040 Uiso 1 1 calc R . . . .
H50B H 0.3364 0.9758 0.8552 0.040 Uiso 1 1 calc R . . . .
C22A C 0.3399(5) 0.5629(5) 0.9510(2) 0.0307(14) Uani 1 1 d . . . . .
H22A H 0.3120 0.5935 0.9182 0.037 Uiso 1 1 calc R . . . .
H22B H 0.3585 0.6134 0.9675 0.037 Uiso 1 1 calc R . . . .
C28B C 0.6741(6) -0.9573(6) 0.6679(3) 0.0417(17) Uani 1 1 d . . . . .
H28C H 0.6194 -0.9687 0.6506 0.050 Uiso 1 1 calc R . . . .
H28D H 0.6483 -0.9387 0.7024 0.050 Uiso 1 1 calc R . . . .
C24A C 0.1530(5) 0.6409(5) 0.9912(2) 0.0297(14) Uani 1 1 d . . . . .
H24A H 0.1259 0.6721 0.9584 0.036 Uiso 1 1 calc R . . . .
H24B H 0.1712 0.6911 1.0083 0.036 Uiso 1 1 calc R . . . .
C30B C 0.6827(5) 0.4727(5) 0.1979(2) 0.0337(15) Uani 1 1 d . . . . .
H30C H 0.6690 0.4172 0.1833 0.040 Uiso 1 1 calc R . . . .
H30D H 0.7067 0.4502 0.2321 0.040 Uiso 1 1 calc R . . . .
C47B C 0.9513(5) 0.0119(5) 0.2617(2) 0.0316(14) Uani 1 1 d . . . . .
C33B C 0.9577(5) 0.4182(5) 0.1297(3) 0.0336(15) Uani 1 1 d . . . . .
H33C H 0.9321 0.4445 0.0961 0.040 Uiso 1 1 calc R . . . .
H33D H 0.9733 0.4718 0.1451 0.040 Uiso 1 1 calc R . . . .
C26A C -0.0364(5) 0.7190(5) 1.0279(2) 0.0321(14) Uani 1 1 d . . . . .
H26A H -0.0616 0.7464 0.9943 0.038 Uiso 1 1 calc R . . . .
H26B H -0.0202 0.7717 1.0438 0.038 Uiso 1 1 calc R . . . .
C35A C 0.8505(5) 1.3666(5) 0.5088(3) 0.0331(14) Uani 1 1 d . . . . .
H35A H 0.7970 1.3506 0.4928 0.040 Uiso 1 1 calc R . . . .
H35B H 0.8219 1.3935 0.5419 0.040 Uiso 1 1 calc R . . . .
C45A C 0.6071(5) 0.8460(5) 0.7677(3) 0.0374(16) Uani 1 1 d . . . . .
H45A H 0.6431 0.8792 0.7476 0.045 Uiso 1 1 calc R . . . .
C16B C 0.5035(5) 0.4719(5) 0.2548(2) 0.0329(15) Uani 1 1 d . . . . .
H16B H 0.5646 0.4106 0.2533 0.039 Uiso 1 1 calc R . . . .
C27A C -0.1254(5) 0.7017(5) 1.0589(3) 0.0329(14) Uani 1 1 d . . . . .
H27A H -0.1001 0.6732 1.0923 0.039 Uiso 1 1 calc R . . . .
H27B H -0.1431 0.6504 1.0426 0.039 Uiso 1 1 calc R . . . .
C8A C 1.2673(5) 0.2320(5) 0.7539(2) 0.0343(15) Uani 1 1 d . . . . .
H8A H 1.2852 0.1666 0.7704 0.041 Uiso 1 1 calc R . . . .
C30A C 1.0758(5) 0.8945(5) 0.5958(3) 0.0363(15) Uani 1 1 d . . . . .
H30A H 1.1078 0.8652 0.5635 0.044 Uiso 1 1 calc R . . . .
H30B H 1.1307 0.8967 0.6167 0.044 Uiso 1 1 calc R . . . .
C20B C 0.3798(5) -0.1990(5) 0.5294(3) 0.0353(15) Uani 1 1 d . . . . .
H20C H 0.3596 -0.1715 0.5630 0.042 Uiso 1 1 calc R . . . .
H20D H 0.3189 -0.2060 0.5157 0.042 Uiso 1 1 calc R . . . .
C51B C 1.1189(5) 0.0017(6) 0.2096(3) 0.0382(16) Uani 1 1 d . . . . .
H51C H 1.1222 0.0608 0.2260 0.046 Uiso 1 1 calc R . . . .
H51D H 1.0754 0.0287 0.1802 0.046 Uiso 1 1 calc R . . . .
C50B C 1.0663(5) -0.0523(5) 0.2460(3) 0.0353(15) Uani 1 1 d . . . . .
H50C H 1.1075 -0.0744 0.2764 0.042 Uiso 1 1 calc R . . . .
H50D H 1.0695 -0.1151 0.2305 0.042 Uiso 1 1 calc R . . . .
C21A C 0.4392(5) 0.4649(5) 0.9429(2) 0.0303(14) Uani 1 1 d . . . . .
H21A H 0.4202 0.4149 0.9262 0.036 Uiso 1 1 calc R . . . .
H21B H 0.4663 0.4341 0.9757 0.036 Uiso 1 1 calc R . . . .
C23B C 0.5441(5) -0.4925(5) 0.5689(2) 0.0336(15) Uani 1 1 d . . . . .
H23C H 0.5644 -0.5181 0.5349 0.040 Uiso 1 1 calc R . . . .
H23D H 0.6033 -0.4811 0.5818 0.040 Uiso 1 1 calc R . . . .
C10B C 0.1299(5) 0.6425(5) 0.3225(3) 0.0359(15) Uani 1 1 d . . . . .
H10B H 0.1122 0.7082 0.3064 0.043 Uiso 1 1 calc R . . . .
C36A C 0.8704(5) 1.4513(5) 0.4770(3) 0.0337(15) Uani 1 1 d . . . . .
H36A H 0.9237 1.4673 0.4930 0.040 Uiso 1 1 calc R . . . .
H36B H 0.8992 1.4242 0.4440 0.040 Uiso 1 1 calc R . . . .
C28A C -0.2255(5) 0.8016(6) 1.0646(3) 0.0390(16) Uani 1 1 d . . . . .
H28A H -0.2077 0.8530 1.0808 0.047 Uiso 1 1 calc R . . . .
H28B H -0.2507 0.8300 1.0312 0.047 Uiso 1 1 calc R . . . .
C45B C 0.7824(6) 0.0201(6) 0.2974(3) 0.0402(16) Uani 1 1 d . . . . .
H45B H 0.7414 -0.0150 0.3113 0.048 Uiso 1 1 calc R . . . .
C24B C 0.5250(5) -0.5759(5) 0.6022(2) 0.0331(14) Uani 1 1 d . . . . .
H24C H 0.4655 -0.5869 0.5895 0.040 Uiso 1 1 calc R . . . .
H24D H 0.5053 -0.5505 0.6362 0.040 Uiso 1 1 calc R . . . .
C35B C 1.1465(5) 0.3430(5) 0.0947(3) 0.0360(15) Uani 1 1 d . . . . .
H35C H 1.1632 0.3934 0.1123 0.043 Uiso 1 1 calc R . . . .
H35D H 1.1204 0.3741 0.0617 0.043 Uiso 1 1 calc R . . . .
C27B C 0.6947(5) -0.8677(5) 0.6412(3) 0.0365(15) Uani 1 1 d . . . . .
H27C H 0.7492 -0.8566 0.6589 0.044 Uiso 1 1 calc R . . . .
H27D H 0.7225 -0.8879 0.6071 0.044 Uiso 1 1 calc R . . . .
C32A C 1.0214(5) 1.0803(5) 0.5567(3) 0.0367(16) Uani 1 1 d . . . . .
H32A H 1.0757 1.0925 0.5739 0.044 Uiso 1 1 calc R . . . .
H32B H 1.0511 1.0515 0.5241 0.044 Uiso 1 1 calc R . . . .
C22B C 0.4489(5) -0.3881(6) 0.5657(3) 0.0376(16) Uani 1 1 d . . . . .
H22C H 0.3901 -0.3988 0.5520 0.045 Uiso 1 1 calc R . . . .
H22D H 0.4276 -0.3627 0.5996 0.045 Uiso 1 1 calc R . . . .
C32B C 0.8697(5) 0.4000(5) 0.1613(3) 0.0345(15) Uani 1 1 d . . . . .
H32C H 0.8551 0.3456 0.1462 0.041 Uiso 1 1 calc R . . . .
H32D H 0.8951 0.3748 0.1951 0.041 Uiso 1 1 calc R . . . .
C40A C 0.7223(6) 1.8222(5) 0.4004(3) 0.0382(16) Uani 1 1 d . . . . .
H40A H 0.7548 1.7971 0.3676 0.046 Uiso 1 1 calc R . . . .
H40B H 0.7725 1.8390 0.4187 0.046 Uiso 1 1 calc R . . . .
C37B C 1.3362(5) 0.2658(5) 0.0569(3) 0.0353(15) Uani 1 1 d . . . . .
H37C H 1.3100 0.2974 0.0240 0.042 Uiso 1 1 calc R . . . .
H37D H 1.3536 0.3157 0.0745 0.042 Uiso 1 1 calc R . . . .
C39B C 1.5269(6) 0.1865(5) 0.0212(3) 0.0402(16) Uani 1 1 d . . . . .
H39C H 1.5442 0.2352 0.0399 0.048 Uiso 1 1 calc R . . . .
H39D H 1.5032 0.2193 -0.0118 0.048 Uiso 1 1 calc R . . . .
C36B C 1.2481(6) 0.2447(5) 0.0871(3) 0.0374(16) Uani 1 1 d . . . . .
H36C H 1.2742 0.2138 0.1201 0.045 Uiso 1 1 calc R . . . .
H36D H 1.2313 0.1942 0.0697 0.045 Uiso 1 1 calc R . . . .
C5B C 0.1695(5) 0.2993(6) 0.4275(2) 0.0364(15) Uani 1 1 d . . . . .
H5B H 0.0996 0.3407 0.4369 0.044 Uiso 1 1 calc R . . . .
C19B C 0.4110(5) -0.1232(5) 0.4955(3) 0.0357(15) Uani 1 1 d . . . . .
H19C H 0.4700 -0.1152 0.5105 0.043 Uiso 1 1 calc R . . . .
H19D H 0.4366 -0.1549 0.4630 0.043 Uiso 1 1 calc R . . . .
C34B C 1.0593(6) 0.3212(5) 0.1246(3) 0.0367(15) Uani 1 1 d . . . . .
H34C H 1.0447 0.2685 0.1079 0.044 Uiso 1 1 calc R . . . .
H34D H 1.0839 0.2933 0.1582 0.044 Uiso 1 1 calc R . . . .
C38B C 1.4364(6) 0.1678(5) 0.0491(3) 0.0406(17) Uani 1 1 d . . . . .
H38C H 1.4603 0.1347 0.0820 0.049 Uiso 1 1 calc R . . . .
H38D H 1.4190 0.1192 0.0303 0.049 Uiso 1 1 calc R . . . .
C53A C 0.0965(6) 0.8847(5) 0.9029(3) 0.0399(16) Uani 1 1 d . . . . .
H53A H 0.1396 0.8353 0.9284 0.048 Uiso 1 1 calc R . . . .
H53B H 0.0807 0.8449 0.8780 0.048 Uiso 1 1 calc R . . . .
C41A C 0.6225(6) 1.9210(6) 0.3926(3) 0.050(2) Uani 1 1 d . . . . .
H41A H 0.5783 1.9084 0.3691 0.075 Uiso 1 1 calc GR . . . .
H41B H 0.6418 1.9768 0.3792 0.075 Uiso 1 1 calc GR . . . .
H41C H 0.5842 1.9403 0.4244 0.075 Uiso 1 1 calc GR . . . .
C31A C 0.9888(5) 1.0021(5) 0.5882(3) 0.0348(15) Uani 1 1 d . . . . .
H31A H 0.9624 1.0305 0.6212 0.042 Uiso 1 1 calc R . . . .
H31B H 0.9305 0.9950 0.5718 0.042 Uiso 1 1 calc R . . . .
C18B C 0.3262(6) -0.0159(6) 0.4857(3) 0.0389(16) Uani 1 1 d . . . . .
H18C H 0.2660 -0.0204 0.4700 0.047 Uiso 1 1 calc R . . . .
H18D H 0.3019 0.0206 0.5171 0.047 Uiso 1 1 calc R . . . .
C53B C 1.2845(6) -0.0137(6) 0.1570(3) 0.0474(19) Uani 1 1 d . . . . .
H53C H 1.2449 0.0100 0.1262 0.057 Uiso 1 1 calc R . . . .
H53D H 1.2820 0.0478 0.1734 0.057 Uiso 1 1 calc R . . . .
C40B C 1.6270(6) 0.0880(6) 0.0137(3) 0.0474(18) Uani 1 1 d . . . . .
H40C H 1.6486 0.0534 0.0466 0.057 Uiso 1 1 calc R . . . .
H40D H 1.6103 0.0407 -0.0064 0.057 Uiso 1 1 calc R . . . .
C29A C -0.3143(6) 0.7850(7) 1.0955(3) 0.052(2) Uani 1 1 d . . . . .
H29A H -0.3345 0.7364 1.0791 0.078 Uiso 1 1 calc GR . . . .
H29B H -0.3744 0.8506 1.0982 0.078 Uiso 1 1 calc GR . . . .
H29C H -0.2903 0.7574 1.1288 0.078 Uiso 1 1 calc GR . . . .
C54B C 1.3992(6) -0.0813(6) 0.1429(4) 0.056(2) Uani 1 1 d . . . . .
H54D H 1.4024 -0.1416 0.1259 0.084 Uiso 1 1 calc GR . . . .
H54E H 1.4395 -0.1036 0.1731 0.084 Uiso 1 1 calc GR . . . .
H54F H 1.4284 -0.0415 0.1208 0.084 Uiso 1 1 calc GR . . . .
C54A C -0.0074(6) 0.9568(6) 0.9282(3) 0.0431(17) Uani 1 1 d . . . . .
H54A H -0.0510 1.0057 0.9033 0.065 Uiso 1 1 calc GR . . . .
H54B H 0.0075 0.9942 0.9540 0.065 Uiso 1 1 calc GR . . . .
H54C H -0.0442 0.9157 0.9433 0.065 Uiso 1 1 calc GR . . . .
C39A C 0.6998(5) 1.7361(5) 0.4298(3) 0.0350(15) Uani 1 1 d . . . . .
H39A H 0.6688 1.7611 0.4628 0.042 Uiso 1 1 calc R . . . .
H39B H 0.6475 1.7215 0.4120 0.042 Uiso 1 1 calc R . . . .
C41B C 1.7200(7) 0.1061(7) -0.0121(3) 0.055(2) Uani 1 1 d . . . . .
H41D H 1.7013 0.1364 -0.0456 0.083 Uiso 1 1 calc GR . . . .
H41E H 1.7803 0.0405 -0.0143 0.083 Uiso 1 1 calc GR . . . .
H41F H 1.7375 0.1529 0.0073 0.083 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
Au1A N1A 2.008(5) . ?
Au1A C42A 1.973(6) . ?
Au1A C1A 2.050(6) . ?
Au1A C17A 2.056(6) . ?
Au1B N1B 2.011(5) . ?
Au1B C17B 2.025(6) . ?
Au1B C42B 1.983(7) . ?
Au1B C1B 2.077(6) . ?
O2A C15A 1.363(8) . ?
O2A C30A 1.441(8) . ?
O1A C3A 1.365(7) . ?
O1A C18A 1.446(7) . ?
N1A C11A 1.362(8) . ?
N1A C7A 1.369(8) . ?
O2B C15B 1.390(8) . ?
O2B C30B 1.451(8) . ?
O1B C3B 1.361(8) . ?
O1B C18B 1.430(8) . ?
N1B C7B 1.350(9) . ?
N1B C11B 1.345(9) . ?
C42A C43A 1.170(9) . ?
C1A C2A 1.386(9) . ?
C1A C6A 1.409(8) . ?
C17B C12B 1.416(9) . ?
C17B C16B 1.407(9) . ?
C11A C12A 1.463(9) . ?
C11A C10A 1.385(9) . ?
C17A C12A 1.443(9) . ?
C17A C16A 1.366(9) . ?
C3A C2A 1.382(9) . ?
C3A C4A 1.401(9) . ?
C42B C43B 1.152(9) . ?
C12A C13A 1.395(9) . ?
C15B C14B 1.397(9) . ?
C15B C16B 1.398(9) . ?
C2A H2A 0.9300 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.384(9) . ?
C10A H10A 0.9300 . ?
C10A C9A 1.376(10) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A C20A 1.517(9) . ?
C19A C18A 1.507(9) . ?
C1B C6B 1.435(9) . ?
C1B C2B 1.360(9) . ?
C49B H49B 0.9300 . ?
C49B C44B 1.409(10) . ?
C49B C48B 1.373(10) . ?
C7B C6B 1.464(9) . ?
C7B C8B 1.404(9) . ?
C44B C43B 1.471(9) . ?
C44B C45B 1.391(9) . ?
C47A C46A 1.388(9) . ?
C47A C48A 1.380(9) . ?
C47A C50A 1.513(9) . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C29B C28B 1.537(10) . ?
C6B C5B 1.386(10) . ?
C7A C6A 1.471(9) . ?
C7A C8A 1.383(9) . ?
C12B C13B 1.409(9) . ?
C12B C11B 1.478(10) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.406(9) . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C37A C38A 1.529(9) . ?
C37A C36A 1.509(9) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.396(9) . ?
C43A C44A 1.465(9) . ?
C15A C16A 1.397(9) . ?
C15A C14A 1.380(9) . ?
C46A H46A 0.9300 . ?
C46A C45A 1.381(9) . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
C38A C39A 1.509(9) . ?
C48A H48A 0.9300 . ?
C48A C49A 1.374(10) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C25B C26B 1.527(9) . ?
C25B C24B 1.520(9) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.369(10) . ?
C16A H16A 0.9300 . ?
C14B H14B 0.9300 . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C33A C34A 1.514(9) . ?
C33A C32A 1.514(9) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C23A C22A 1.531(9) . ?
C23A C24A 1.516(9) . ?
C11B C10B 1.398(9) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C20A C21A 1.521(9) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.391(9) . ?
C51A H51A 0.9700 . ?
C51A H51B 0.9700 . ?
C51A C52A 1.526(9) . ?
C51A C50A 1.516(9) . ?
C44A C49A 1.393(10) . ?
C44A C45A 1.376(9) . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C31B C30B 1.523(9) . ?
C31B C32B 1.518(9) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C21B C20B 1.515(9) . ?
C21B C22B 1.511(9) . ?
C52A H52A 0.9700 . ?
C52A H52B 0.9700 . ?
C52A C53A 1.507(9) . ?
C9B H9B 0.9300 . ?
C9B C8B 1.361(10) . ?
C9B C10B 1.391(10) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C26B C27B 1.514(9) . ?
C46B H46B 0.9300 . ?
C46B C47B 1.380(10) . ?
C46B C45B 1.386(10) . ?
C49A H49A 0.9300 . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C25A C24A 1.528(9) . ?
C25A C26A 1.521(9) . ?
C48B H48B 0.9300 . ?
C48B C47B 1.391(9) . ?
C34A H34A 0.9700 . ?
C34A H34B 0.9700 . ?
C34A C35A 1.516(9) . ?
C52B H52C 0.9700 . ?
C52B H52D 0.9700 . ?
C52B C51B 1.520(9) . ?
C52B C53B 1.520(10) . ?
C3B C4B 1.379(9) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.388(10) . ?
C14A H14A 0.9300 . ?
C8B H8B 0.9300 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.375(10) . ?
C50A H50A 0.9700 . ?
C50A H50B 0.9700 . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22A C21A 1.512(9) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C28B C27B 1.515(10) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C47B C50B 1.521(9) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C33B C32B 1.526(9) . ?
C33B C34B 1.512(9) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C26A C27A 1.523(9) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C35A C36A 1.512(9) . ?
C45A H45A 0.9300 . ?
C16B H16B 0.9300 . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C27A C28A 1.526(9) . ?
C8A H8A 0.9300 . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C30A C31A 1.510(9) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C20B C19B 1.519(9) . ?
C51B H51C 0.9700 . ?
C51B H51D 0.9700 . ?
C51B C50B 1.511(10) . ?
C50B H50C 0.9700 . ?
C50B H50D 0.9700 . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C23B C24B 1.515(9) . ?
C23B C22B 1.521(10) . ?
C10B H10B 0.9300 . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C28A C29A 1.517(10) . ?
C45B H45B 0.9300 . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C35B C36B 1.529(10) . ?
C35B C34B 1.520(10) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C32A C31A 1.523(9) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C40A H40A 0.9700 . ?
C40A H40B 0.9700 . ?
C40A C41A 1.520(10) . ?
C40A C39A 1.515(9) . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C37B C36B 1.529(9) . ?
C37B C38B 1.517(10) . ?
C39B H39C 0.9700 . ?
C39B H39D 0.9700 . ?
C39B C38B 1.514(10) . ?
C39B C40B 1.520(10) . ?
C36B H36C 0.9700 . ?
C36B H36D 0.9700 . ?
C5B H5B 0.9300 . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C19B C18B 1.503(10) . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C38B H38C 0.9700 . ?
C38B H38D 0.9700 . ?
C53A H53A 0.9700 . ?
C53A H53B 0.9700 . ?
C53A C54A 1.524(10) . ?
C41A H41A 0.9600 . ?
C41A H41B 0.9600 . ?
C41A H41C 0.9600 . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C53B H53C 0.9700 . ?
C53B H53D 0.9700 . ?
C53B C54B 1.517(10) . ?
C40B H40C 0.9700 . ?
C40B H40D 0.9700 . ?
C40B C41B 1.517(11) . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C54B H54D 0.9600 . ?
C54B H54E 0.9600 . ?
C54B H54F 0.9600 . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
C39A H39A 0.9700 . ?
C39A H39B 0.9700 . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C41B H41F 0.9600 . ?

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
N1A Au1A C1A 81.3(2) . . ?
N1A Au1A C17A 81.6(2) . . ?
C42A Au1A N1A 176.9(2) . . ?
C42A Au1A C1A 96.3(2) . . ?
C42A Au1A C17A 100.8(2) . . ?
C1A Au1A C17A 162.9(3) . . ?
N1B Au1B C17B 81.2(2) . . ?
N1B Au1B C1B 81.5(3) . . ?
C17B Au1B C1B 162.7(3) . . ?
C42B Au1B N1B 178.0(2) . . ?
C42B Au1B C17B 97.1(3) . . ?
C42B Au1B C1B 100.1(3) . . ?
C15A O2A C30A 120.7(5) . . ?
C3A O1A C18A 116.8(5) . . ?
C11A N1A Au1A 117.5(4) . . ?
C11A N1A C7A 125.2(5) . . ?
C7A N1A Au1A 117.1(4) . . ?
C15B O2B C30B 115.5(5) . . ?
C3B O1B C18B 121.1(5) . . ?
C7B N1B Au1B 116.9(4) . . ?
C11B N1B Au1B 117.1(4) . . ?
C11B N1B C7B 126.0(6) . . ?
C43A C42A Au1A 173.4(5) . . ?
C2A C1A Au1A 129.3(5) . . ?
C2A C1A C6A 119.2(5) . . ?
C6A C1A Au1A 111.5(4) . . ?
C12B C17B Au1B 112.6(5) . . ?
C16B C17B Au1B 130.3(5) . . ?
C16B C17B C12B 117.1(6) . . ?
N1A C11A C12A 113.1(5) . . ?
N1A C11A C10A 117.6(6) . . ?
C10A C11A C12A 129.3(6) . . ?
C12A C17A Au1A 110.6(4) . . ?
C16A C17A Au1A 130.5(5) . . ?
C16A C17A C12A 118.9(5) . . ?
O1A C3A C2A 124.1(6) . . ?
O1A C3A C4A 115.7(6) . . ?
C2A C3A C4A 120.2(6) . . ?
C43B C42B Au1B 172.8(7) . . ?
C17A C12A C11A 117.1(5) . . ?
C13A C12A C11A 123.7(6) . . ?
C13A C12A C17A 119.2(6) . . ?
O2B C15B C14B 115.4(6) . . ?
O2B C15B C16B 124.7(6) . . ?
C14B C15B C16B 119.9(6) . . ?
C1A C2A H2A 119.7 . . ?
C3A C2A C1A 120.7(6) . . ?
C3A C2A H2A 119.7 . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A C3A 119.8(6) . . ?
C5A C4A H4A 120.1 . . ?
C11A C10A H10A 120.5 . . ?
C9A C10A C11A 118.9(6) . . ?
C9A C10A H10A 120.5 . . ?
H19A C19A H19B 108.0 . . ?
C20A C19A H19A 109.3 . . ?
C20A C19A H19B 109.3 . . ?
C18A C19A H19A 109.3 . . ?
C18A C19A H19B 109.3 . . ?
C18A C19A C20A 111.6(5) . . ?
C6B C1B Au1B 110.3(5) . . ?
C2B C1B Au1B 130.3(5) . . ?
C2B C1B C6B 119.3(6) . . ?
C44B C49B H49B 119.8 . . ?
C48B C49B H49B 119.8 . . ?
C48B C49B C44B 120.5(6) . . ?
N1B C7B C6B 114.6(6) . . ?
N1B C7B C8B 117.0(6) . . ?
C8B C7B C6B 128.4(6) . . ?
C49B C44B C43B 119.4(6) . . ?
C45B C44B C49B 117.7(6) . . ?
C45B C44B C43B 122.9(7) . . ?
C46A C47A C50A 120.2(6) . . ?
C48A C47A C46A 116.0(6) . . ?
C48A C47A C50A 123.8(6) . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
C1B C6B C7B 116.7(6) . . ?
C5B C6B C1B 118.9(6) . . ?
C5B C6B C7B 124.4(6) . . ?
N1A C7A C6A 112.6(5) . . ?
N1A C7A C8A 116.9(6) . . ?
C8A C7A C6A 130.4(6) . . ?
C17B C12B C11B 115.6(6) . . ?
C13B C12B C17B 120.8(6) . . ?
C13B C12B C11B 123.6(6) . . ?
C1B C2B H2B 119.7 . . ?
C1B C2B C3B 120.6(6) . . ?
C3B C2B H2B 119.7 . . ?
H37A C37A H37B 107.7 . . ?
C38A C37A H37A 108.9 . . ?
C38A C37A H37B 108.9 . . ?
C36A C37A H37A 108.9 . . ?
C36A C37A H37B 108.9 . . ?
C36A C37A C38A 113.4(5) . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.1(6) . . ?
C6A C5A H5A 120.0 . . ?
C42A C43A C44A 174.2(7) . . ?
O2A C15A C16A 114.5(6) . . ?
O2A C15A C14A 124.8(6) . . ?
C14A C15A C16A 120.7(6) . . ?
C47A C46A H46A 118.7 . . ?
C45A C46A C47A 122.6(6) . . ?
C45A C46A H46A 118.7 . . ?
C42B C43B C44B 175.5(8) . . ?
C37A C38A H38A 108.8 . . ?
C37A C38A H38B 108.8 . . ?
H38A C38A H38B 107.7 . . ?
C39A C38A C37A 113.6(5) . . ?
C39A C38A H38A 108.8 . . ?
C39A C38A H38B 108.8 . . ?
C47A C48A H48A 119.1 . . ?
C49A C48A C47A 121.9(6) . . ?
C49A C48A H48A 119.1 . . ?
H25C C25B H25D 107.7 . . ?
C26B C25B H25C 108.8 . . ?
C26B C25B H25D 108.8 . . ?
C24B C25B H25C 108.8 . . ?
C24B C25B H25D 108.8 . . ?
C24B C25B C26B 113.9(5) . . ?
C12B C13B H13B 119.7 . . ?
C14B C13B C12B 120.6(7) . . ?
C14B C13B H13B 119.7 . . ?
C17A C16A C15A 121.0(6) . . ?
C17A C16A H16A 119.5 . . ?
C15A C16A H16A 119.5 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B C15B 120.0(7) . . ?
C13B C14B H14B 120.0 . . ?
C1A C6A C7A 117.3(5) . . ?
C5A C6A C1A 120.0(6) . . ?
C5A C6A C7A 122.6(6) . . ?
H33A C33A H33B 107.4 . . ?
C34A C33A H33A 108.3 . . ?
C34A C33A H33B 108.3 . . ?
C34A C33A C32A 115.7(6) . . ?
C32A C33A H33A 108.3 . . ?
C32A C33A H33B 108.3 . . ?
H23A C23A H23B 107.7 . . ?
C22A C23A H23A 108.8 . . ?
C22A C23A H23B 108.8 . . ?
C24A C23A H23A 108.8 . . ?
C24A C23A H23B 108.8 . . ?
C24A C23A C22A 113.7(5) . . ?
N1B C11B C12B 113.5(6) . . ?
N1B C11B C10B 117.4(6) . . ?
C10B C11B C12B 129.1(6) . . ?
C19A C20A H20A 108.9 . . ?
C19A C20A H20B 108.9 . . ?
C19A C20A C21A 113.2(5) . . ?
H20A C20A H20B 107.7 . . ?
C21A C20A H20A 108.9 . . ?
C21A C20A H20B 108.9 . . ?
C12A C13A H13A 119.8 . . ?
C14A C13A C12A 120.4(6) . . ?
C14A C13A H13A 119.8 . . ?
H51A C51A H51B 107.9 . . ?
C52A C51A H51A 109.1 . . ?
C52A C51A H51B 109.1 . . ?
C50A C51A H51A 109.1 . . ?
C50A C51A H51B 109.1 . . ?
C50A C51A C52A 112.3(5) . . ?
C49A C44A C43A 120.3(6) . . ?
C45A C44A C43A 122.8(6) . . ?
C45A C44A C49A 116.9(6) . . ?
H31C C31B H31D 108.0 . . ?
C30B C31B H31C 109.3 . . ?
C30B C31B H31D 109.3 . . ?
C32B C31B H31C 109.3 . . ?
C32B C31B H31D 109.3 . . ?
C32B C31B C30B 111.6(5) . . ?
H21C C21B H21D 107.4 . . ?
C20B C21B H21C 108.3 . . ?
C20B C21B H21D 108.3 . . ?
C22B C21B H21C 108.3 . . ?
C22B C21B H21D 108.3 . . ?
C22B C21B C20B 115.8(6) . . ?
C51A C52A H52A 109.0 . . ?
C51A C52A H52B 109.0 . . ?
H52A C52A H52B 107.8 . . ?
C53A C52A C51A 113.1(5) . . ?
C53A C52A H52A 109.0 . . ?
C53A C52A H52B 109.0 . . ?
C8B C9B H9B 118.9 . . ?
C8B C9B C10B 122.2(6) . . ?
C10B C9B H9B 118.9 . . ?
C25B C26B H26C 109.0 . . ?
C25B C26B H26D 109.0 . . ?
H26C C26B H26D 107.8 . . ?
C27B C26B C25B 113.1(5) . . ?
C27B C26B H26C 109.0 . . ?
C27B C26B H26D 109.0 . . ?
C47B C46B H46B 119.1 . . ?
C47B C46B C45B 121.8(6) . . ?
C45B C46B H46B 119.1 . . ?
C48A C49A C44A 121.7(6) . . ?
C48A C49A H49A 119.2 . . ?
C44A C49A H49A 119.2 . . ?
H25A C25A H25B 107.7 . . ?
C24A C25A H25A 108.9 . . ?
C24A C25A H25B 108.9 . . ?
C26A C25A H25A 108.9 . . ?
C26A C25A H25B 108.9 . . ?
C26A C25A C24A 113.2(5) . . ?
C49B C48B H48B 119.1 . . ?
C49B C48B C47B 121.9(7) . . ?
C47B C48B H48B 119.1 . . ?
C33A C34A H34A 108.8 . . ?
C33A C34A H34B 108.8 . . ?
C33A C34A C35A 113.6(5) . . ?
H34A C34A H34B 107.7 . . ?
C35A C34A H34A 108.8 . . ?
C35A C34A H34B 108.8 . . ?
H52C C52B H52D 107.7 . . ?
C51B C52B H52C 108.9 . . ?
C51B C52B H52D 108.9 . . ?
C51B C52B C53B 113.2(6) . . ?
C53B C52B H52C 108.9 . . ?
C53B C52B H52D 108.9 . . ?
O1B C3B C2B 114.2(6) . . ?
O1B C3B C4B 125.6(6) . . ?
C4B C3B C2B 120.2(6) . . ?
O1A C18A C19A 109.2(5) . . ?
O1A C18A H18A 109.8 . . ?
O1A C18A H18B 109.8 . . ?
C19A C18A H18A 109.8 . . ?
C19A C18A H18B 109.8 . . ?
H18A C18A H18B 108.3 . . ?
C10A C9A H9A 119.0 . . ?
C10A C9A C8A 122.0(6) . . ?
C8A C9A H9A 119.0 . . ?
C15A C14A C13A 119.9(6) . . ?
C15A C14A H14A 120.1 . . ?
C13A C14A H14A 120.1 . . ?
C7B C8B H8B 120.5 . . ?
C9B C8B C7B 119.0(7) . . ?
C9B C8B H8B 120.5 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 119.9(7) . . ?
C5B C4B H4B 120.0 . . ?
C47A C50A C51A 116.3(5) . . ?
C47A C50A H50A 108.2 . . ?
C47A C50A H50B 108.2 . . ?
C51A C50A H50A 108.2 . . ?
C51A C50A H50B 108.2 . . ?
H50A C50A H50B 107.4 . . ?
C23A C22A H22A 108.9 . . ?
C23A C22A H22B 108.9 . . ?
H22A C22A H22B 107.7 . . ?
C21A C22A C23A 113.4(5) . . ?
C21A C22A H22A 108.9 . . ?
C21A C22A H22B 108.9 . . ?
C29B C28B H28C 109.3 . . ?
C29B C28B H28D 109.3 . . ?
H28C C28B H28D 107.9 . . ?
C27B C28B C29B 111.8(6) . . ?
C27B C28B H28C 109.3 . . ?
C27B C28B H28D 109.3 . . ?
C23A C24A C25A 113.9(5) . . ?
C23A C24A H24A 108.8 . . ?
C23A C24A H24B 108.8 . . ?
C25A C24A H24A 108.8 . . ?
C25A C24A H24B 108.8 . . ?
H24A C24A H24B 107.7 . . ?
O2B C30B C31B 107.5(5) . . ?
O2B C30B H30C 110.2 . . ?
O2B C30B H30D 110.2 . . ?
C31B C30B H30C 110.2 . . ?
C31B C30B H30D 110.2 . . ?
H30C C30B H30D 108.5 . . ?
C46B C47B C48B 117.5(6) . . ?
C46B C47B C50B 120.6(6) . . ?
C48B C47B C50B 121.9(6) . . ?
H33C C33B H33D 107.7 . . ?
C32B C33B H33C 108.8 . . ?
C32B C33B H33D 108.8 . . ?
C34B C33B H33C 108.8 . . ?
C34B C33B H33D 108.8 . . ?
C34B C33B C32B 113.9(6) . . ?
C25A C26A H26A 108.7 . . ?
C25A C26A H26B 108.7 . . ?
C25A C26A C27A 114.4(5) . . ?
H26A C26A H26B 107.6 . . ?
C27A C26A H26A 108.7 . . ?
C27A C26A H26B 108.7 . . ?
C34A C35A H35A 108.6 . . ?
C34A C35A H35B 108.6 . . ?
H35A C35A H35B 107.6 . . ?
C36A C35A C34A 114.5(5) . . ?
C36A C35A H35A 108.6 . . ?
C36A C35A H35B 108.6 . . ?
C46A C45A H45A 119.6 . . ?
C44A C45A C46A 120.9(6) . . ?
C44A C45A H45A 119.6 . . ?
C17B C16B H16B 119.2 . . ?
C15B C16B C17B 121.5(6) . . ?
C15B C16B H16B 119.2 . . ?
C26A C27A H27A 108.9 . . ?
C26A C27A H27B 108.9 . . ?
C26A C27A C28A 113.2(5) . . ?
H27A C27A H27B 107.7 . . ?
C28A C27A H27A 108.9 . . ?
C28A C27A H27B 108.9 . . ?
C7A C8A C9A 119.3(6) . . ?
C7A C8A H8A 120.4 . . ?
C9A C8A H8A 120.4 . . ?
O2A C30A H30A 111.1 . . ?
O2A C30A H30B 111.1 . . ?
O2A C30A C31A 103.5(5) . . ?
H30A C30A H30B 109.0 . . ?
C31A C30A H30A 111.1 . . ?
C31A C30A H30B 111.1 . . ?
C21B C20B H20C 109.5 . . ?
C21B C20B H20D 109.5 . . ?
C21B C20B C19B 110.9(6) . . ?
H20C C20B H20D 108.0 . . ?
C19B C20B H20C 109.5 . . ?
C19B C20B H20D 109.5 . . ?
C52B C51B H51C 108.9 . . ?
C52B C51B H51D 108.9 . . ?
H51C C51B H51D 107.7 . . ?
C50B C51B C52B 113.5(6) . . ?
C50B C51B H51C 108.9 . . ?
C50B C51B H51D 108.9 . . ?
C47B C50B H50C 108.2 . . ?
C47B C50B H50D 108.2 . . ?
C51B C50B C47B 116.2(6) . . ?
C51B C50B H50C 108.2 . . ?
C51B C50B H50D 108.2 . . ?
H50C C50B H50D 107.4 . . ?
C20A C21A H21A 108.6 . . ?
C20A C21A H21B 108.6 . . ?
C22A C21A C20A 114.5(5) . . ?
C22A C21A H21A 108.6 . . ?
C22A C21A H21B 108.6 . . ?
H21A C21A H21B 107.6 . . ?
H23C C23B H23D 107.6 . . ?
C24B C23B H23C 108.7 . . ?
C24B C23B H23D 108.7 . . ?
C24B C23B C22B 114.4(6) . . ?
C22B C23B H23C 108.7 . . ?
C22B C23B H23D 108.7 . . ?
C11B C10B H10B 120.8 . . ?
C9B C10B C11B 118.4(7) . . ?
C9B C10B H10B 120.8 . . ?
C37A C36A C35A 114.7(6) . . ?
C37A C36A H36A 108.6 . . ?
C37A C36A H36B 108.6 . . ?
C35A C36A H36A 108.6 . . ?
C35A C36A H36B 108.6 . . ?
H36A C36A H36B 107.6 . . ?
C27A C28A H28A 108.9 . . ?
C27A C28A H28B 108.9 . . ?
H28A C28A H28B 107.7 . . ?
C29A C28A C27A 113.5(6) . . ?
C29A C28A H28A 108.9 . . ?
C29A C28A H28B 108.9 . . ?
C44B C45B H45B 119.7 . . ?
C46B C45B C44B 120.7(7) . . ?
C46B C45B H45B 119.7 . . ?
C25B C24B H24C 108.7 . . ?
C25B C24B H24D 108.7 . . ?
C23B C24B C25B 114.4(6) . . ?
C23B C24B H24C 108.7 . . ?
C23B C24B H24D 108.7 . . ?
H24C C24B H24D 107.6 . . ?
H35C C35B H35D 107.7 . . ?
C36B C35B H35C 108.9 . . ?
C36B C35B H35D 108.9 . . ?
C34B C35B H35C 108.9 . . ?
C34B C35B H35D 108.9 . . ?
C34B C35B C36B 113.2(6) . . ?
C26B C27B C28B 114.9(6) . . ?
C26B C27B H27C 108.5 . . ?
C26B C27B H27D 108.5 . . ?
C28B C27B H27C 108.5 . . ?
C28B C27B H27D 108.5 . . ?
H27C C27B H27D 107.5 . . ?
C33A C32A H32A 109.5 . . ?
C33A C32A H32B 109.5 . . ?
C33A C32A C31A 110.6(5) . . ?
H32A C32A H32B 108.1 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C21B C22B C23B 113.3(6) . . ?
C21B C22B H22C 108.9 . . ?
C21B C22B H22D 108.9 . . ?
C23B C22B H22C 108.9 . . ?
C23B C22B H22D 108.9 . . ?
H22C C22B H22D 107.7 . . ?
C31B C32B C33B 114.4(6) . . ?
C31B C32B H32C 108.7 . . ?
C31B C32B H32D 108.7 . . ?
C33B C32B H32C 108.7 . . ?
C33B C32B H32D 108.7 . . ?
H32C C32B H32D 107.6 . . ?
H40A C40A H40B 107.8 . . ?
C41A C40A H40A 109.1 . . ?
C41A C40A H40B 109.1 . . ?
C39A C40A H40A 109.1 . . ?
C39A C40A H40B 109.1 . . ?
C39A C40A C41A 112.5(6) . . ?
H37C C37B H37D 107.7 . . ?
C36B C37B H37C 108.9 . . ?
C36B C37B H37D 108.9 . . ?
C38B C37B H37C 108.9 . . ?
C38B C37B H37D 108.9 . . ?
C38B C37B C36B 113.3(6) . . ?
H39C C39B H39D 107.6 . . ?
C38B C39B H39C 108.7 . . ?
C38B C39B H39D 108.7 . . ?
C38B C39B C40B 114.3(6) . . ?
C40B C39B H39C 108.7 . . ?
C40B C39B H39D 108.7 . . ?
C35B C36B H36C 108.9 . . ?
C35B C36B H36D 108.9 . . ?
C37B C36B C35B 113.6(6) . . ?
C37B C36B H36C 108.9 . . ?
C37B C36B H36D 108.9 . . ?
H36C C36B H36D 107.7 . . ?
C6B C5B H5B 119.5 . . ?
C4B C5B C6B 121.1(6) . . ?
C4B C5B H5B 119.5 . . ?
C20B C19B H19C 108.1 . . ?
C20B C19B H19D 108.1 . . ?
H19C C19B H19D 107.3 . . ?
C18B C19B C20B 116.9(6) . . ?
C18B C19B H19C 108.1 . . ?
C18B C19B H19D 108.1 . . ?
C33B C34B C35B 112.6(6) . . ?
C33B C34B H34C 109.1 . . ?
C33B C34B H34D 109.1 . . ?
C35B C34B H34C 109.1 . . ?
C35B C34B H34D 109.1 . . ?
H34C C34B H34D 107.8 . . ?
C37B C38B H38C 108.6 . . ?
C37B C38B H38D 108.6 . . ?
C39B C38B C37B 114.7(6) . . ?
C39B C38B H38C 108.6 . . ?
C39B C38B H38D 108.6 . . ?
H38C C38B H38D 107.6 . . ?
C52A C53A H53A 108.7 . . ?
C52A C53A H53B 108.7 . . ?
C52A C53A C54A 114.1(6) . . ?
H53A C53A H53B 107.6 . . ?
C54A C53A H53A 108.7 . . ?
C54A C53A H53B 108.7 . . ?
C40A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
C40A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C30A C31A C32A 115.1(6) . . ?
C30A C31A H31A 108.5 . . ?
C30A C31A H31B 108.5 . . ?
C32A C31A H31A 108.5 . . ?
C32A C31A H31B 108.5 . . ?
H31A C31A H31B 107.5 . . ?
O1B C18B C19B 105.2(5) . . ?
O1B C18B H18C 110.7 . . ?
O1B C18B H18D 110.7 . . ?
C19B C18B H18C 110.7 . . ?
C19B C18B H18D 110.7 . . ?
H18C C18B H18D 108.8 . . ?
C52B C53B H53C 108.8 . . ?
C52B C53B H53D 108.8 . . ?
H53C C53B H53D 107.7 . . ?
C54B C53B C52B 113.7(6) . . ?
C54B C53B H53C 108.8 . . ?
C54B C53B H53D 108.8 . . ?
C39B C40B H40C 108.5 . . ?
C39B C40B H40D 108.5 . . ?
H40C C40B H40D 107.5 . . ?
C41B C40B C39B 114.9(7) . . ?
C41B C40B H40C 108.5 . . ?
C41B C40B H40D 108.5 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C38A C39A C40A 114.3(6) . . ?
C38A C39A H39A 108.7 . . ?
C38A C39A H39B 108.7 . . ?
C40A C39A H39A 108.7 . . ?
C40A C39A H39B 108.7 . . ?
H39A C39A H39B 107.6 . . ?
C40B C41B H41D 109.5 . . ?
C40B C41B H41E 109.5 . . ?
C40B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?


_olex2_date_sample_data_collection 2017-05-26
_olex2_date_sample_submission    2017-05-18
_olex2_exptl_crystal_mounting_method 'oil on micromount 200 micrometres'
_olex2_submission_original_sample_id 'Rachel Bean RB186b'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.437
_oxdiff_exptl_absorpt_empirical_full_min 0.766
####################################################################### 
# 
# 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_dwb1719
_database_code_depnum_ccdc_archive 'CCDC 1991485'
loop_
_audit_author_name
_audit_author_address
'Adrian Whitwood'
;University of York
United Kingdom
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-12-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H63 Au N O2'
_chemical_formula_sum            'C49 H63 Au N O2'
_chemical_formula_weight         894.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C49 H64 Au1 N1 O4'
_chemical_oxdiff_usercomment     'Rachel Bean RB181c'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.7876(5)
_cell_length_b                   14.4385(7)
_cell_length_c                   23.1895(10)
_cell_angle_alpha                87.661(4)
_cell_angle_beta                 77.162(4)
_cell_angle_gamma                86.370(4)
_cell_volume                     4164.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8936
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      70.9480
_cell_measurement_theta_min      6.4880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.928
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1836
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0311
1 -5 -2 0.0379
-5 3 1 0.0989
-5 -4 -3 0.1250
-3 -2 5 0.0857
5 4 -3 0.0960
0 1 0 0.0225
0 -1 0 0.0225
-3 2 5 0.0723
4 -2 -5 0.0868
0 0 1 0.0311

_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.045
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -0.0003 -1.0001 0.0066 0.0038 -0.0677
0.9992 -4.9988 -2.0005 -0.5042 -0.1808 -0.2089
-4.9990 2.9990 1.0009 0.2546 0.6317 0.2566
-5.0000 -3.9998 -2.9997 -0.4591 0.5494 -0.0711
-2.9995 -1.9979 5.0007 -0.2778 0.3097 0.4213
4.9996 3.9979 -3.0007 0.4984 -0.5269 -0.3354
0.0001 0.9997 0.0001 0.1057 0.0139 0.0081
-0.0001 -0.9997 -0.0001 -0.1057 -0.0139 -0.0081
-2.9991 2.0007 5.0009 0.1450 0.3653 0.4537
3.9990 -2.0006 -5.0010 -0.1338 -0.4841 -0.4866
0.0001 0.0003 1.0001 -0.0066 -0.0038 0.0677

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29085
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.550
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00   6.00   1.00    3.50    --    0.00 -57.00 -30.00   46
  2  ω     43.00  70.00   1.00   13.00    --   54.00 -99.00   0.00   27
  3  ω     72.00 126.00   1.00   13.00    --  108.00 -63.00 -60.00   54
  4  ω     69.00 133.00   1.00   13.00    --  108.00 -37.00-120.00   64
  5  ω     80.00 124.00   1.00   13.00    --   54.00  37.00 -60.00   44
  6  ω     99.00 176.00   1.00   13.00    --  108.00  63.00-180.00   77
  7  ω     52.00 123.00   1.00   13.00    --  108.00 -91.00 -30.00   71
  8  ω     63.00 111.00   1.00   13.00    --  108.00-111.00 120.00   48
  9  ω     53.00 143.00   1.00   13.00    --  108.00 -91.00 150.00   90
 10  ω     40.00 129.00   1.00   13.00    --  108.00 -50.00 120.00   89
 11  ω     45.00 123.00   1.00   13.00    --   54.00  57.00   0.00   78
 12  ω     39.00 120.00   1.00   13.00    --   54.00  57.00-120.00   81
 13  ω     43.00  86.00   1.00   13.00    --  108.00 -50.00-120.00   43
 14  ω     37.00 116.00   1.00   13.00    --  108.00-111.00 -60.00   79
 15  ω     37.00  68.00   1.00   13.00    --  108.00-111.00  60.00   31
 16  ω     38.00 125.00   1.00   13.00    --  108.00 -50.00  30.00   87
 17  ω     36.00 166.00   1.00   13.00    --  108.00 -12.00   0.00  130
 18  ω     36.00 153.00   1.00   13.00    --  108.00 -12.00 150.00  117
 19  ω     17.00  74.00   1.00   13.00    --   54.00 -57.00-120.00   57
 20  ω     27.00 103.00   1.00   13.00    --   54.00-125.00-150.00   76
 21  ω     -3.00  73.00   1.00   13.00    --   54.00 -57.00  30.00   76
 22  ω    -17.00  35.00   1.00   13.00    --   54.00 -37.00 120.00   52
 23  ω    -69.00   4.00   1.00    3.50    --    0.00 -37.00  30.00   73
 24  ω    -20.00  50.00   1.00    3.50    --    0.00  57.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0111919000
_diffrn_orient_matrix_UB_12      0.1057331000
_diffrn_orient_matrix_UB_13      -0.0065916000
_diffrn_orient_matrix_UB_21      -0.1187715000
_diffrn_orient_matrix_UB_22      0.0139244000
_diffrn_orient_matrix_UB_23      -0.0037488000
_diffrn_orient_matrix_UB_31      -0.0329088000
_diffrn_orient_matrix_UB_32      0.0081018000
_diffrn_orient_matrix_UB_33      0.0677395000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11154
_reflns_number_total             14876
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 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         8.732
_refine_diff_density_min         -2.460
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         14876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.032
_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)+(0.0942P)²+17.5038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1740
_refine_special_details          
'Large residual elecron density due to twinning/slippage within the crystal and due to Au being so heavy. This was unable to be modelled accurately and results in a large number of checkcif errors about residual electron density and ADP shape'
_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. Uiso/Uaniso restraints and constraints
Uanis(C01K) = Uanis(C01T)
3.a Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00K(H00C,H00D), C00R(H00G,H00H), C00S(H00I,H00J), C00U(H00E,
 H00F), C010(H01A,H01B), C011(H1AA,H), C012(H01C,H01D), C013(H01E,H01F),
 C015(H2AA,HA), C016(H01G,H01H), C018(H01I,H01J), C019(H3AA,HB), C01A(H4AA,HC),
 C01B(H01K,H01L), C01C(H5AA,HD), C01D(H01M,H01N), C01G(H6AA,HE), C01J(H01O,
 H01P), C01L(H01R,H01S), C01N(H01T,H01U), C01P(H01V,H01W), C01Q(H01X,H01Y),
 C01R(H9AA,HF), C01S(H01Z,HG), C01U(H0BA,HH), C01Y(H2BA,HI), C020(H02U,H02V),
 C022(H02A,H02B), C025(H02W,H02Y), C026(H02Z,HJ), C027(H02,HK), C028(H3BA,HL),
 C02B(H02F,H02G), C02F(H5BA,HM), C02H(H6BA,HN), C02O(H3CA,HQ), C02P(H02N,H02O),
 C02R(H02P,H02Q), C02T(H5CA,HT), C02V(H02R,H02T), C02Z(H9CA,HU)
3.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00Q(H00Q), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C014(H014), C01H(H7AA), C01K(H01Q), C01O(H8AA), C01T(H01), C01W(H1BA),
 C01Z(H0AA), C021(H021), C023(H023), C029(H029), C02A(H4BA), C02D(H02K),
 C02E(H02L), C02G(H02M), C02I(H7BA), C02J(H8BA), C02L(H0CA), C02M(H1CA),
 C02N(H2CA), C02S(H02S), C02U(H6CA), C02W(H7CA), C02X(H02X), C02Y(H8CA)
3.c Idealised Me refined as rotating group:
 C024(H02C,H02D,H02E), C02C(H02H,H02I,H02J), C02K(H9BA,HO,HP), C02Q(H4CA,HR,HS)
;
_atom_sites_solution_hydrogens   geom
_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
Au01 Au -0.38251(3) 1.22041(2) 0.71548(2) 0.03193(11) Uani 1 1 d . . . . .
Au02 Au 1.01126(3) -0.08740(2) 0.24858(2) 0.03450(12) Uani 1 1 d . . . . .
O003 O 1.4295(5) -0.1215(4) 0.1112(3) 0.0428(14) Uani 1 1 d . . . . .
O004 O -0.0092(5) 1.0547(6) 0.5894(3) 0.0536(18) Uani 1 1 d . . . . .
O005 O -0.8056(5) 1.2488(4) 0.8467(3) 0.0411(13) Uani 1 1 d . . . . .
N007 N 0.9760(6) -0.2205(4) 0.2578(3) 0.0372(17) Uani 1 1 d . . . . .
O008 O 0.6365(6) 0.0855(6) 0.3699(3) 0.062(2) Uani 1 1 d . . . . .
N009 N -0.3497(6) 1.3547(5) 0.7070(3) 0.0347(16) Uani 1 1 d . . . . .
C00A C -0.4205(5) 1.0900(5) 0.7261(3) 0.0240(15) Uani 1 1 d . . . . .
C00B C 1.0499(6) 0.0428(5) 0.2360(3) 0.0280(16) Uani 1 1 d . . . . .
C00C C -0.4926(7) 0.9244(5) 0.7548(3) 0.0349(18) Uani 1 1 d . . . . .
C00D C 1.1543(7) -0.1458(5) 0.2001(4) 0.0352(18) Uani 1 1 d . . . . .
C00E C -0.5301(7) 1.2765(5) 0.7632(3) 0.0337(17) Uani 1 1 d . . . . .
C00F C -0.5276(8) 1.3742(5) 0.7619(4) 0.039(2) Uani 1 1 d . . . . .
C00G C 1.1509(8) -0.2421(5) 0.2012(4) 0.042(2) Uani 1 1 d . . . . .
C00H C -0.4508(6) 1.0147(5) 0.7375(3) 0.0333(17) Uani 1 1 d . . . . .
C00I C -0.9210(7) 1.1280(7) 0.8866(4) 0.040(2) Uani 1 1 d . . . . .
H00A H -0.9737 1.1556 0.8658 0.048 Uiso 1 1 calc R . . . .
H00B H -0.9338 1.1559 0.9251 0.048 Uiso 1 1 calc R . . . .
C00J C -0.2523(7) 1.3768(6) 0.6761(4) 0.040(2) Uani 1 1 d . . . . .
C00K C -1.0468(6) 1.0000(6) 0.9276(3) 0.0361(18) Uani 1 1 d . . . . .
H00C H -1.0631 1.0300 0.9655 0.043 Uiso 1 1 calc R . . . .
H00D H -1.0980 1.0255 0.9051 0.043 Uiso 1 1 calc R . . . .
C00L C -0.1839(8) 1.2968(7) 0.6532(4) 0.045(2) Uani 1 1 d . . . . .
C00M C -0.2263(7) 1.2067(7) 0.6648(3) 0.042(2) Uani 1 1 d . . . . .
C00N C -0.1652(7) 1.1270(7) 0.6438(3) 0.0386(19) Uani 1 1 d . . . . .
H00N H -0.1926 1.0686 0.6524 0.046 Uiso 1 1 calc R . . A 2
C00O C 1.0792(7) 0.1175(5) 0.2248(3) 0.0329(17) Uani 1 1 d . . . . .
C00P C -0.7116(8) 1.2849(6) 0.8185(4) 0.041(2) Uani 1 1 d . . . . .
C00Q C -0.7113(8) 1.3817(6) 0.8176(4) 0.046(2) Uani 1 1 d . . . . .
H00Q H -0.7728 1.4163 0.8356 0.055 Uiso 1 1 calc R . . . .
C00R C 1.6857(7) 0.2271(6) 0.0186(4) 0.0389(19) Uani 1 1 d . . . . .
H00G H 1.6685 0.2590 0.0558 0.047 Uiso 1 1 calc R . . . .
H00H H 1.6340 0.2499 -0.0043 0.047 Uiso 1 1 calc R . . . .
C00S C 1.5474(7) -0.0005(6) 0.0747(4) 0.040(2) Uani 1 1 d . . . . .
H00I H 1.5982 -0.0234 0.0981 0.049 Uiso 1 1 calc R . . . .
H00J H 1.5657 -0.0321 0.0374 0.049 Uiso 1 1 calc R . . . .
C00T C 0.8781(8) -0.2420(7) 0.2880(4) 0.047(2) Uani 1 1 d . . . . .
C00U C -1.0613(7) 0.8981(7) 0.9380(4) 0.041(2) Uani 1 1 d . . . . .
H00E H -1.0093 0.8726 0.9600 0.049 Uiso 1 1 calc R . . . .
H00F H -1.0459 0.8684 0.9001 0.049 Uiso 1 1 calc R . . . .
C00V C -0.6205(7) 1.2334(6) 0.7904(3) 0.0343(17) Uani 1 1 d . . . . .
H00V H -0.6212 1.1691 0.7902 0.041 Uiso 1 1 calc R . . . .
C00W C -0.6231(8) 1.4250(6) 0.7910(4) 0.042(2) Uani 1 1 d . . . . .
H00W H -0.6240 1.4894 0.7914 0.050 Uiso 1 1 calc R . . . .
C00X C 1.2470(9) -0.2954(6) 0.1704(4) 0.050(2) Uani 1 1 d . . . . .
H00X H 1.2473 -0.3598 0.1704 0.061 Uiso 1 1 calc R . . . .
C00Y C 1.4354(7) -0.0239(6) 0.1069(4) 0.0361(18) Uani 1 1 d . . . . .
H00Y H 1.3794 0.0190 0.1215 0.043 Uiso 1 1 calc R . . . .
C00Z C 1.1195(7) 0.2095(5) 0.2101(4) 0.0362(19) Uani 1 1 d . . . . .
C010 C -1.2995(7) 0.7445(6) 1.0149(4) 0.0391(19) Uani 1 1 d . . . . .
H01A H -1.3210 0.7739 1.0529 0.047 Uiso 1 1 calc R . . . .
H01B H -1.3491 0.7676 0.9908 0.047 Uiso 1 1 calc R . . . .
C011 C 1.9195(7) 0.3822(6) -0.0615(4) 0.0394(19) Uani 1 1 d . . . . .
H1AA H 1.9325 0.3565 -0.1006 0.047 Uiso 1 1 calc R . . . .
H H 1.9744 0.3550 -0.0420 0.047 Uiso 1 1 calc R . . . .
C012 C -0.8100(7) 1.1481(7) 0.8522(4) 0.047(2) Uani 1 1 d . . . . .
H01C H -0.7564 1.1221 0.8730 0.056 Uiso 1 1 calc R . . . .
H01D H -0.7963 1.1213 0.8134 0.056 Uiso 1 1 calc R . . . .
C013 C -1.1740(7) 0.8740(6) 0.9719(4) 0.0386(19) Uani 1 1 d . . . . .
H01E H -1.1909 0.9063 1.0090 0.046 Uiso 1 1 calc R . . . .
H01F H -1.2256 0.8967 0.9490 0.046 Uiso 1 1 calc R . . . .
C014 C 1.2463(7) -0.1035(6) 0.1707(4) 0.0369(18) Uani 1 1 d . . . . .
H014 H 1.2484 -0.0392 0.1701 0.044 Uiso 1 1 calc R . . . .
C015 C 1.5585(7) 0.1020(7) 0.0628(4) 0.041(2) Uani 1 1 d . . . . .
H2AA H 1.5388 0.1338 0.1000 0.050 Uiso 1 1 calc R . . . .
HA H 1.5091 0.1246 0.0385 0.050 Uiso 1 1 calc R . . . .
C016 C -1.3076(7) 0.6399(6) 1.0243(4) 0.0404(19) Uani 1 1 d . . . . .
H01G H -1.2898 0.6112 0.9860 0.048 Uiso 1 1 calc R . . . .
H01H H -1.2547 0.6166 1.0463 0.048 Uiso 1 1 calc R . . . .
C017 C 1.3352(8) -0.1572(6) 0.1421(4) 0.039(2) Uani 1 1 d . . . . .
C018 C -1.1868(7) 0.7719(6) 0.9850(4) 0.040(2) Uani 1 1 d . . . . .
H01I H -1.1382 0.7505 1.0101 0.048 Uiso 1 1 calc R . . . .
H01J H -1.1645 0.7395 0.9481 0.048 Uiso 1 1 calc R . . . .
C019 C 1.9303(7) 0.4864(6) -0.0678(4) 0.041(2) Uani 1 1 d . . . . .
H3AA H 1.8743 0.5131 -0.0865 0.049 Uiso 1 1 calc R . . . .
HB H 1.9177 0.5114 -0.0285 0.049 Uiso 1 1 calc R . . . .
C01A C 1.6731(7) 0.1255(7) 0.0313(4) 0.043(2) Uani 1 1 d . . . . .
H4AA H 1.7223 0.1030 0.0558 0.052 Uiso 1 1 calc R . . . .
HC H 1.6930 0.0930 -0.0057 0.052 Uiso 1 1 calc R . . . .
C01B C -0.9342(7) 1.0233(6) 0.8947(4) 0.0385(19) Uani 1 1 d . . . . .
H01K H -0.9187 0.9955 0.8561 0.046 Uiso 1 1 calc R . . . .
H01L H -0.8826 0.9964 0.9164 0.046 Uiso 1 1 calc R . . . .
C01C C 1.7988(7) 0.2522(6) -0.0153(4) 0.041(2) Uani 1 1 d . . . . .
H5AA H 1.8507 0.2286 0.0073 0.050 Uiso 1 1 calc R . . . .
HD H 1.8156 0.2213 -0.0528 0.050 Uiso 1 1 calc R . . . .
C01D C 0.2631(7) 0.8322(10) 0.4946(4) 0.062(3) Uani 1 1 d . . . . .
H01M H 0.2075 0.8087 0.4777 0.074 Uiso 1 1 calc R . . . .
H01N H 0.2576 0.8028 0.5334 0.074 Uiso 1 1 calc R . . . .
C01E C 0.8537(8) -0.0713(7) 0.2993(4) 0.045(2) Uani 1 1 d . . . . .
C01F C -0.4299(8) 1.4178(6) 0.7325(4) 0.042(2) Uani 1 1 d . . . . .
C01G C 2.0364(7) 0.5178(7) -0.1026(4) 0.046(2) Uani 1 1 d . . . . .
H6AA H 2.0481 0.4955 -0.1426 0.055 Uiso 1 1 calc R . . . .
HE H 2.0932 0.4898 -0.0849 0.055 Uiso 1 1 calc R . . . .
C01H C 0.7941(8) 0.0080(7) 0.3187(4) 0.047(2) Uani 1 1 d . . . . .
H7AA H 0.8234 0.0654 0.3096 0.056 Uiso 1 1 calc R . . . .
C01I C 0.8100(8) -0.1603(7) 0.3118(4) 0.049(2) Uani 1 1 d . . . . .
C01J C -1.4161(7) 0.6109(6) 1.0568(4) 0.042(2) Uani 1 1 d . . . . .
H01O H -1.4690 0.6330 1.0345 0.050 Uiso 1 1 calc R . . . .
H01P H -1.4347 0.6405 1.0948 0.050 Uiso 1 1 calc R . . . .
C01K C -0.6095(9) 0.9249(8) 0.7762(4) 0.057(2) Uani 1 1 d . . . . .
H01Q H -0.6548 0.9783 0.7788 0.068 Uiso 1 1 calc R . . . .
C01L C 0.3732(7) 0.8018(9) 0.4556(4) 0.054(3) Uani 1 1 d . . . . .
H01R H 0.3791 0.8295 0.4163 0.065 Uiso 1 1 calc R . . . .
H01S H 0.4297 0.8246 0.4721 0.065 Uiso 1 1 calc R . . . .
C01M C -0.0620(7) 1.1365(8) 0.6098(4) 0.047(2) Uani 1 1 d . . . . .
C01N C 0.4979(7) 0.6657(8) 0.4126(4) 0.052(3) Uani 1 1 d . . . . .
H01T H 0.5038 0.6917 0.3728 0.063 Uiso 1 1 calc R . . . .
H01U H 0.5548 0.6893 0.4284 0.063 Uiso 1 1 calc R . . . .
C01O C 1.2115(8) 0.2207(6) 0.1670(4) 0.050(2) Uani 1 1 d . . . . .
H8AA H 1.2457 0.1695 0.1462 0.060 Uiso 1 1 calc R . . . .
C01P C 0.2406(7) 0.9351(10) 0.5022(4) 0.060(3) Uani 1 1 d . . . . .
H01V H 0.2453 0.9656 0.4637 0.072 Uiso 1 1 calc R . . . .
H01W H 0.2944 0.9596 0.5202 0.072 Uiso 1 1 calc R . . . .
C01Q C 0.3890(7) 0.6980(9) 0.4510(4) 0.062(3) Uani 1 1 d . . . . .
H01X H 0.3323 0.6754 0.4345 0.074 Uiso 1 1 calc R . . . .
H01Y H 0.3826 0.6705 0.4904 0.074 Uiso 1 1 calc R . . . .
C01R C 1.8112(7) 0.3548(6) -0.0269(4) 0.0397(19) Uani 1 1 d . . . . .
H9AA H 1.7961 0.3851 0.0109 0.048 Uiso 1 1 calc R . . . .
HF H 1.7573 0.3784 -0.0481 0.048 Uiso 1 1 calc R . . . .
C01S C 0.5135(7) 0.5602(9) 0.4097(4) 0.059(3) Uani 1 1 d . . . . .
H01Z H 0.5077 0.5343 0.4495 0.071 Uiso 1 1 calc R . . . .
HG H 0.4564 0.5366 0.3940 0.071 Uiso 1 1 calc R . . . .
C01T C -0.4268(9) 0.8451(7) 0.7577(4) 0.057(2) Uani 1 1 d . . . . .
H01 H -0.3527 0.8485 0.7463 0.068 Uiso 1 1 calc R . . . .
C01U C 0.2560(7) 0.3423(10) 0.5022(4) 0.065(3) Uani 1 1 d . . . . .
H0BA H 0.2616 0.3203 0.5415 0.079 Uiso 1 1 calc R . . . .
HH H 0.1962 0.3132 0.4923 0.079 Uiso 1 1 calc R . . . .
C01V C 0.6887(8) 0.0029(9) 0.3525(4) 0.056(3) Uani 1 1 d . . . . .
C01W C 1.3328(9) -0.2531(6) 0.1426(4) 0.048(2) Uani 1 1 d . . . . .
H1BA H 1.3929 -0.2880 0.1231 0.057 Uiso 1 1 calc R . . . .
C01X C 1.0528(9) -0.2828(6) 0.2322(4) 0.048(2) Uani 1 1 d . . . . .
C01Y C 0.0019(8) 0.6155(10) 0.5839(4) 0.067(4) Uani 1 1 d . . . . .
H2BA H 0.0004 0.5908 0.6236 0.080 Uiso 1 1 calc R . . . .
HI H -0.0554 0.5885 0.5701 0.080 Uiso 1 1 calc R . . . .
C01Z C 0.0967(7) 1.0548(9) 0.5546(4) 0.056(3) Uani 1 1 d . . . . .
H0AA H 0.1377 1.1059 0.5426 0.067 Uiso 1 1 calc R . . . .
C020 C 2.0443(8) 0.6217(7) -0.1056(4) 0.047(2) Uani 1 1 d . . . . .
H02U H 2.0324 0.6438 -0.0655 0.057 Uiso 1 1 calc R . . . .
H02V H 1.9873 0.6496 -0.1231 0.057 Uiso 1 1 calc R . . . .
C021 C -0.2322(11) 1.4718(9) 0.6714(4) 0.066(4) Uani 1 1 d . . . . .
H021 H -0.1654 1.4905 0.6511 0.079 Uiso 1 1 calc R . . . .
C022 C -1.4221(8) 0.5078(7) 1.0668(4) 0.046(2) Uani 1 1 d . . . . .
H02A H -1.3670 0.4853 1.0875 0.055 Uiso 1 1 calc R . . . .
H02B H -1.4069 0.4784 1.0287 0.055 Uiso 1 1 calc R . . . .
C023 C -0.3089(12) 1.5366(8) 0.6960(5) 0.069(4) Uani 1 1 d . . . . .
H023 H -0.2943 1.5991 0.6924 0.083 Uiso 1 1 calc R . . . .
C024 C -1.5308(9) 0.4787(7) 1.1023(5) 0.054(2) Uani 1 1 d . . . . .
H02C H -1.5852 0.4963 1.0806 0.082 Uiso 1 1 calc GR . . . .
H02D H -1.5476 0.5089 1.1396 0.082 Uiso 1 1 calc GR . . . .
H02E H -1.5282 0.4126 1.1089 0.082 Uiso 1 1 calc GR . . . .
C025 C 0.3861(7) 0.2099(10) 0.4542(4) 0.064(4) Uani 1 1 d . . . . .
H02W H 0.3296 0.1807 0.4410 0.077 Uiso 1 1 calc R . . . .
H02Y H 0.3888 0.1845 0.4932 0.077 Uiso 1 1 calc R . . . .
C026 C 0.1072(8) 0.5851(9) 0.5446(4) 0.062(3) Uani 1 1 d . . . . .
H02Z H 0.1646 0.6132 0.5576 0.075 Uiso 1 1 calc R . . . .
HJ H 0.1080 0.6079 0.5045 0.075 Uiso 1 1 calc R . . . .
C027 C 0.3595(8) 0.3134(10) 0.4579(5) 0.070(4) Uani 1 1 d . . . . .
H02 H 0.3540 0.3376 0.4190 0.083 Uiso 1 1 calc R . . . .
HK H 0.4188 0.3424 0.4685 0.083 Uiso 1 1 calc R . . . .
C028 C 0.2332(8) 0.4482(9) 0.5025(4) 0.063(3) Uani 1 1 d . . . . .
H3BA H 0.2922 0.4767 0.5137 0.076 Uiso 1 1 calc R . . . .
HL H 0.2311 0.4701 0.4627 0.076 Uiso 1 1 calc R . . . .
C029 C -0.0781(9) 1.3021(9) 0.6199(4) 0.058(3) Uani 1 1 d . . . . .
H029 H -0.0482 1.3596 0.6126 0.069 Uiso 1 1 calc R . . . .
C02A C 0.6438(9) -0.0828(10) 0.3643(5) 0.066(3) Uani 1 1 d . . . . .
H4BA H 0.5732 -0.0860 0.3855 0.079 Uiso 1 1 calc R . . . .
C02B C 0.6211(8) 0.5276(9) 0.3716(4) 0.059(3) Uani 1 1 d . . . . .
H02F H 0.6778 0.5499 0.3882 0.070 Uiso 1 1 calc R . . . .
H02G H 0.6276 0.5554 0.3323 0.070 Uiso 1 1 calc R . . . .
C02C C 0.7590(8) 0.2863(12) 0.3206(5) 0.084(5) Uani 1 1 d . . . . .
H02H H 0.8214 0.2705 0.2904 0.125 Uiso 1 1 calc GR . . . .
H02I H 0.6970 0.2620 0.3109 0.125 Uiso 1 1 calc GR . . . .
H02J H 0.7683 0.2601 0.3579 0.125 Uiso 1 1 calc GR . . . .
C02D C -0.0169(9) 1.2222(9) 0.5974(4) 0.061(3) Uani 1 1 d . . . . .
H02K H 0.0525 1.2265 0.5747 0.073 Uiso 1 1 calc R . . . .
C02E C -0.6462(9) 0.8332(8) 0.7929(5) 0.057(3) Uani 1 1 d . . . . .
H02L H -0.7200 0.8270 0.8033 0.069 Uiso 1 1 calc R . . . .
C02F C 0.5279(8) 0.0862(10) 0.4037(5) 0.067(3) Uani 1 1 d . . . . .
H5BA H 0.5245 0.0547 0.4418 0.080 Uiso 1 1 calc R . . . .
HM H 0.4823 0.0561 0.3828 0.080 Uiso 1 1 calc R . . . .
C02G C -0.4704(10) 0.7600(7) 0.7775(5) 0.063(3) Uani 1 1 d . . . . .
H02M H -0.4254 0.7073 0.7792 0.076 Uiso 1 1 calc R . . . .
C02H C 0.1292(7) 0.4801(10) 0.5440(4) 0.064(4) Uani 1 1 d . . . . .
H6BA H 0.1310 0.4579 0.5838 0.077 Uiso 1 1 calc R . . . .
HN H 0.0701 0.4520 0.5326 0.077 Uiso 1 1 calc R . . . .
C02I C 1.0275(11) -0.3761(7) 0.2369(5) 0.062(3) Uani 1 1 d . . . . .
H7BA H 1.0773 -0.4214 0.2185 0.075 Uiso 1 1 calc R . . . .
C02J C 0.8505(12) -0.3329(9) 0.2948(5) 0.073(4) Uani 1 1 d . . . . .
H8BA H 0.7830 -0.3491 0.3158 0.087 Uiso 1 1 calc R . . . .
C02K C 2.1505(10) 0.6546(9) -0.1405(5) 0.072(4) Uani 1 1 d . . . . .
H9BA H 2.1622 0.6348 -0.1806 0.108 Uiso 1 1 calc GR . . . .
HO H 2.2075 0.6287 -0.1230 0.108 Uiso 1 1 calc GR . . . .
HP H 2.1493 0.7211 -0.1402 0.108 Uiso 1 1 calc GR . . . .
C02L C 1.0706(9) 0.2875(7) 0.2412(5) 0.058(3) Uani 1 1 d . . . . .
H0CA H 1.0086 0.2810 0.2705 0.070 Uiso 1 1 calc R . . . .
C02M C 1.2061(11) 0.3821(7) 0.1836(5) 0.066(3) Uani 1 1 d . . . . .
H1CA H 1.2348 0.4398 0.1738 0.080 Uiso 1 1 calc R . . . .
C02N C 0.7029(10) -0.1631(10) 0.3450(5) 0.068(4) Uani 1 1 d . . . . .
H2CA H 0.6720 -0.2200 0.3538 0.082 Uiso 1 1 calc R . . . .
C02O C -0.0205(8) 0.7201(10) 0.5867(5) 0.068(3) Uani 1 1 d . . . . .
H3CA H -0.0119 0.7457 0.5467 0.081 Uiso 1 1 calc R . . . .
HQ H 0.0324 0.7465 0.6044 0.081 Uiso 1 1 calc R . . . .
C02P C 0.6379(8) 0.4226(10) 0.3663(4) 0.065(3) Uani 1 1 d . . . . .
H02N H 0.5787 0.3995 0.3523 0.078 Uiso 1 1 calc R . . . .
H02O H 0.6366 0.3948 0.4052 0.078 Uiso 1 1 calc R . . . .
C02Q C -0.1560(10) 0.8538(11) 0.6273(5) 0.084(4) Uani 1 1 d . . . . .
H4CA H -0.1144 0.8772 0.6527 0.125 Uiso 1 1 calc GR . . . .
HR H -0.2310 0.8670 0.6436 0.125 Uiso 1 1 calc GR . . . .
HS H -0.1366 0.8830 0.5888 0.125 Uiso 1 1 calc GR . . . .
C02R C 0.7433(8) 0.3917(10) 0.3245(5) 0.069(3) Uani 1 1 d . . . . .
H02P H 0.7443 0.4185 0.2854 0.083 Uiso 1 1 calc R . . . .
H02Q H 0.8027 0.4152 0.3382 0.083 Uiso 1 1 calc R . . . .
C02S C -0.4091(10) 1.5100(7) 0.7263(4) 0.054(3) Uani 1 1 d . . . . .
H02S H -0.4620 1.5546 0.7425 0.065 Uiso 1 1 calc R . . . .
C02T C 0.4943(8) 0.1872(11) 0.4112(4) 0.069(4) Uani 1 1 d . . . . .
H5CA H 0.4910 0.2144 0.3727 0.083 Uiso 1 1 calc R . . . .
HT H 0.5498 0.2172 0.4249 0.083 Uiso 1 1 calc R . . . .
C02U C 1.1126(10) 0.3750(7) 0.2292(5) 0.065(3) Uani 1 1 d . . . . .
H6CA H 1.0805 0.4265 0.2504 0.078 Uiso 1 1 calc R . . . .
C02V C 0.1283(7) 0.9564(10) 0.5413(4) 0.066(4) Uani 1 1 d . . . . .
H02R H 0.0758 0.9325 0.5221 0.079 Uiso 1 1 calc R . . . .
H02T H 0.1239 0.9221 0.5785 0.079 Uiso 1 1 calc R . . . .
C02W C 0.9289(13) -0.4001(8) 0.2686(5) 0.073(4) Uani 1 1 d . . . . .
H7CA H 0.9135 -0.4624 0.2729 0.088 Uiso 1 1 calc R . . . .
C02X C -0.5810(10) 0.7545(7) 0.7947(5) 0.066(3) Uani 1 1 d . . . . .
H02X H -0.6106 0.6980 0.8073 0.080 Uiso 1 1 calc R . . . .
C02Y C 1.2539(9) 0.3071(8) 0.1542(5) 0.062(3) Uani 1 1 d . . . . .
H8CA H 1.3162 0.3132 0.1249 0.075 Uiso 1 1 calc R . . . .
C02Z C -0.1337(8) 0.7500(10) 0.6222(5) 0.070(4) Uani 1 1 d . . . . .
H9CA H -0.1865 0.7254 0.6036 0.083 Uiso 1 1 calc R . . . .
HU H -0.1433 0.7223 0.6617 0.083 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
Au01 N009 2.002(6) . ?
Au01 C00A 1.966(7) . ?
Au01 C00E 2.097(9) . ?
Au01 C00M 2.083(9) . ?
Au02 N007 1.994(6) . ?
Au02 C00B 1.968(7) . ?
Au02 C00D 2.071(9) . ?
Au02 C01E 2.099(10) . ?
O003 C00Y 1.414(10) . ?
O003 C017 1.378(11) . ?
O004 C01M 1.369(13) . ?
O004 C01Z 1.414(10) . ?
O005 C00P 1.359(11) . ?
O005 C012 1.457(11) . ?
N007 C00T 1.341(12) . ?
N007 C01X 1.341(13) . ?
O008 C01V 1.360(15) . ?
O008 C02F 1.435(11) . ?
N009 C00J 1.343(11) . ?
N009 C01F 1.374(12) . ?
C00A C00H 1.177(11) . ?
C00B C00O 1.164(11) . ?
C00C C00H 1.448(11) . ?
C00C C01K 1.466(13) . ?
C00C C01T 1.386(14) . ?
C00D C00G 1.392(11) . ?
C00D C014 1.387(12) . ?
C00E C00F 1.412(11) . ?
C00E C00V 1.362(12) . ?
C00F C00W 1.430(13) . ?
C00F C01F 1.452(14) . ?
C00G C00X 1.466(14) . ?
C00G C01X 1.447(14) . ?
C00I H00A 0.9700 . ?
C00I H00B 0.9700 . ?
C00I C012 1.505(12) . ?
C00I C01B 1.532(13) . ?
C00J C00L 1.449(14) . ?
C00J C021 1.407(14) . ?
C00K H00C 0.9700 . ?
C00K H00D 0.9700 . ?
C00K C00U 1.497(13) . ?
C00K C01B 1.523(11) . ?
C00L C00M 1.434(12) . ?
C00L C029 1.406(13) . ?
C00M C00N 1.390(13) . ?
C00N H00N 0.9300 . ?
C00N C01M 1.391(12) . ?
C00O C00Z 1.455(10) . ?
C00P C00Q 1.396(13) . ?
C00P C00V 1.388(12) . ?
C00Q H00Q 0.9300 . ?
C00Q C00W 1.338(14) . ?
C00R H00G 0.9700 . ?
C00R H00H 0.9700 . ?
C00R C01A 1.496(13) . ?
C00R C01C 1.543(12) . ?
C00S H00I 0.9700 . ?
C00S H00J 0.9700 . ?
C00S C00Y 1.513(11) . ?
C00S C015 1.504(13) . ?
C00T C01I 1.472(15) . ?
C00T C02J 1.374(13) . ?
C00U H00E 0.9700 . ?
C00U H00F 0.9700 . ?
C00U C013 1.534(12) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C01W 1.315(15) . ?
C00Y H00Y 0.9300 . ?
C00Z C01O 1.377(13) . ?
C00Z C02L 1.399(13) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 C016 1.524(12) . ?
C010 C018 1.524(12) . ?
C011 H1AA 0.9700 . ?
C011 H 0.9700 . ?
C011 C019 1.517(13) . ?
C011 C01R 1.507(12) . ?
C012 H01C 0.9700 . ?
C012 H01D 0.9700 . ?
C013 H01E 0.9700 . ?
C013 H01F 0.9700 . ?
C013 C018 1.504(12) . ?
C014 H014 0.9300 . ?
C014 C017 1.389(13) . ?
C015 H2AA 0.9700 . ?
C015 HA 0.9700 . ?
C015 C01A 1.537(12) . ?
C016 H01G 0.9700 . ?
C016 H01H 0.9700 . ?
C016 C01J 1.500(12) . ?
C017 C01W 1.386(12) . ?
C018 H01I 0.9700 . ?
C018 H01J 0.9700 . ?
C019 H3AA 0.9700 . ?
C019 HB 0.9700 . ?
C019 C01G 1.503(12) . ?
C01A H4AA 0.9700 . ?
C01A HC 0.9700 . ?
C01B H01K 0.9700 . ?
C01B H01L 0.9700 . ?
C01C H5AA 0.9700 . ?
C01C HD 0.9700 . ?
C01C C01R 1.506(13) . ?
C01D H01M 0.9700 . ?
C01D H01N 0.9700 . ?
C01D C01L 1.543(13) . ?
C01D C01P 1.506(17) . ?
C01E C01H 1.369(15) . ?
C01E C01I 1.427(12) . ?
C01F C02S 1.370(12) . ?
C01G H6AA 0.9700 . ?
C01G HE 0.9700 . ?
C01G C020 1.507(13) . ?
C01H H7AA 0.9300 . ?
C01H C01V 1.405(13) . ?
C01I C02N 1.416(15) . ?
C01J H01O 0.9700 . ?
C01J H01P 0.9700 . ?
C01J C022 1.502(13) . ?
C01K H01Q 0.9300 . ?
C01K C02E 1.442(13) . ?
C01L H01R 0.9700 . ?
C01L H01S 0.9700 . ?
C01L C01Q 1.504(16) . ?
C01M C02D 1.392(15) . ?
C01N H01T 0.9700 . ?
C01N H01U 0.9700 . ?
C01N C01Q 1.533(14) . ?
C01N C01S 1.526(16) . ?
C01O H8AA 0.9300 . ?
C01O C02Y 1.388(13) . ?
C01P H01V 0.9700 . ?
C01P H01W 0.9700 . ?
C01P C02V 1.538(13) . ?
C01Q H01X 0.9700 . ?
C01Q H01Y 0.9700 . ?
C01R H9AA 0.9700 . ?
C01R HF 0.9700 . ?
C01S H01Z 0.9700 . ?
C01S HG 0.9700 . ?
C01S C02B 1.518(14) . ?
C01T H01 0.9300 . ?
C01T C02G 1.399(13) . ?
C01U H0BA 0.9700 . ?
C01U HH 0.9700 . ?
C01U C027 1.530(15) . ?
C01U C028 1.537(17) . ?
C01V C02A 1.388(16) . ?
C01W H1BA 0.9300 . ?
C01X C02I 1.399(12) . ?
C01Y H2BA 0.9700 . ?
C01Y HI 0.9700 . ?
C01Y C026 1.500(15) . ?
C01Y C02O 1.521(18) . ?
C01Z H0AA 0.9300 . ?
C01Z C02V 1.479(17) . ?
C020 H02U 0.9700 . ?
C020 H02V 0.9700 . ?
C020 C02K 1.513(14) . ?
C021 H021 0.9300 . ?
C021 C023 1.357(19) . ?
C022 H02A 0.9700 . ?
C022 H02B 0.9700 . ?
C022 C024 1.524(14) . ?
C023 H023 0.9300 . ?
C023 C02S 1.387(17) . ?
C024 H02C 0.9600 . ?
C024 H02D 0.9600 . ?
C024 H02E 0.9600 . ?
C025 H02W 0.9700 . ?
C025 H02Y 0.9700 . ?
C025 C027 1.513(18) . ?
C025 C02T 1.540(13) . ?
C026 H02Z 0.9700 . ?
C026 HJ 0.9700 . ?
C026 C02H 1.524(17) . ?
C027 H02 0.9700 . ?
C027 HK 0.9700 . ?
C028 H3BA 0.9700 . ?
C028 HL 0.9700 . ?
C028 C02H 1.516(15) . ?
C029 H029 0.9300 . ?
C029 C02D 1.402(17) . ?
C02A H4BA 0.9300 . ?
C02A C02N 1.378(18) . ?
C02B H02F 0.9700 . ?
C02B H02G 0.9700 . ?
C02B C02P 1.524(17) . ?
C02C H02H 0.9600 . ?
C02C H02I 0.9600 . ?
C02C H02J 0.9600 . ?
C02C C02R 1.527(19) . ?
C02D H02K 0.9300 . ?
C02E H02L 0.9300 . ?
C02E C02X 1.371(16) . ?
C02F H5BA 0.9700 . ?
C02F HM 0.9700 . ?
C02F C02T 1.499(18) . ?
C02G H02M 0.9300 . ?
C02G C02X 1.388(16) . ?
C02H H6BA 0.9700 . ?
C02H HN 0.9700 . ?
C02I H7BA 0.9300 . ?
C02I C02W 1.369(18) . ?
C02J H8BA 0.9300 . ?
C02J C02W 1.40(2) . ?
C02K H9BA 0.9600 . ?
C02K HO 0.9600 . ?
C02K HP 0.9600 . ?
C02L H0CA 0.9300 . ?
C02L C02U 1.398(14) . ?
C02M H1CA 0.9300 . ?
C02M C02U 1.416(17) . ?
C02M C02Y 1.343(16) . ?
C02N H2CA 0.9300 . ?
C02O H3CA 0.9700 . ?
C02O HQ 0.9700 . ?
C02O C02Z 1.543(15) . ?
C02P H02N 0.9700 . ?
C02P H02O 0.9700 . ?
C02P C02R 1.528(15) . ?
C02Q H4CA 0.9600 . ?
C02Q HR 0.9600 . ?
C02Q HS 0.9600 . ?
C02Q C02Z 1.512(19) . ?
C02R H02P 0.9700 . ?
C02R H02Q 0.9700 . ?
C02S H02S 0.9300 . ?
C02T H5CA 0.9700 . ?
C02T HT 0.9700 . ?
C02U H6CA 0.9300 . ?
C02V H02R 0.9700 . ?
C02V H02T 0.9700 . ?
C02W H7CA 0.9300 . ?
C02X H02X 0.9300 . ?
C02Y H8CA 0.9300 . ?
C02Z H9CA 0.9700 . ?
C02Z HU 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
N009 Au01 C00E 81.5(3) . . ?
N009 Au01 C00M 81.2(3) . . ?
C00A Au01 N009 177.6(3) . . ?
C00A Au01 C00E 96.1(3) . . ?
C00A Au01 C00M 101.2(3) . . ?
C00M Au01 C00E 162.8(4) . . ?
N007 Au02 C00D 81.1(3) . . ?
N007 Au02 C01E 81.1(4) . . ?
C00B Au02 N007 177.5(3) . . ?
C00B Au02 C00D 96.8(3) . . ?
C00B Au02 C01E 101.0(3) . . ?
C00D Au02 C01E 162.2(4) . . ?
C017 O003 C00Y 118.0(6) . . ?
C01M O004 C01Z 120.0(8) . . ?
C00P O005 C012 118.3(7) . . ?
C00T N007 Au02 118.7(7) . . ?
C00T N007 C01X 124.4(7) . . ?
C01X N007 Au02 116.9(6) . . ?
C01V O008 C02F 119.0(9) . . ?
C00J N009 Au01 118.0(6) . . ?
C00J N009 C01F 124.7(7) . . ?
C01F N009 Au01 117.2(5) . . ?
C00H C00A Au01 173.2(7) . . ?
C00O C00B Au02 174.5(8) . . ?
C00H C00C C01K 114.9(8) . . ?
C01T C00C C00H 122.7(8) . . ?
C01T C00C C01K 122.0(8) . . ?
C00G C00D Au02 110.1(7) . . ?
C014 C00D Au02 129.7(6) . . ?
C014 C00D C00G 120.2(8) . . ?
C00F C00E Au01 109.0(6) . . ?
C00V C00E Au01 130.0(6) . . ?
C00V C00E C00F 120.9(8) . . ?
C00E C00F C00W 117.0(8) . . ?
C00E C00F C01F 119.5(8) . . ?
C00W C00F C01F 123.5(7) . . ?
C00D C00G C00X 117.6(9) . . ?
C00D C00G C01X 118.0(9) . . ?
C01X C00G C00X 124.4(8) . . ?
C00A C00H C00C 176.4(9) . . ?
H00A C00I H00B 108.0 . . ?
C012 C00I H00A 109.4 . . ?
C012 C00I H00B 109.4 . . ?
C012 C00I C01B 111.0(7) . . ?
C01B C00I H00A 109.4 . . ?
C01B C00I H00B 109.4 . . ?
N009 C00J C00L 113.3(7) . . ?
N009 C00J C021 116.3(10) . . ?
C021 C00J C00L 130.4(9) . . ?
H00C C00K H00D 107.7 . . ?
C00U C00K H00C 108.8 . . ?
C00U C00K H00D 108.8 . . ?
C00U C00K C01B 113.9(7) . . ?
C01B C00K H00C 108.8 . . ?
C01B C00K H00D 108.8 . . ?
C00M C00L C00J 118.3(8) . . ?
C029 C00L C00J 123.9(9) . . ?
C029 C00L C00M 117.8(10) . . ?
C00L C00M Au01 109.1(7) . . ?
C00N C00M Au01 129.6(6) . . ?
C00N C00M C00L 121.3(8) . . ?
C00M C00N H00N 120.8 . . ?
C00M C00N C01M 118.5(9) . . ?
C01M C00N H00N 120.8 . . ?
C00B C00O C00Z 178.1(10) . . ?
O005 C00P C00Q 115.3(8) . . ?
O005 C00P C00V 125.0(8) . . ?
C00V C00P C00Q 119.7(9) . . ?
C00P C00Q H00Q 119.7 . . ?
C00W C00Q C00P 120.5(9) . . ?
C00W C00Q H00Q 119.7 . . ?
H00G C00R H00H 107.6 . . ?
C01A C00R H00G 108.6 . . ?
C01A C00R H00H 108.6 . . ?
C01A C00R C01C 114.6(7) . . ?
C01C C00R H00G 108.6 . . ?
C01C C00R H00H 108.6 . . ?
H00I C00S H00J 107.8 . . ?
C00Y C00S H00I 109.0 . . ?
C00Y C00S H00J 109.0 . . ?
C015 C00S H00I 109.0 . . ?
C015 C00S H00J 109.0 . . ?
C015 C00S C00Y 112.9(7) . . ?
N007 C00T C01I 113.0(7) . . ?
N007 C00T C02J 120.4(11) . . ?
C02J C00T C01I 126.5(11) . . ?
C00K C00U H00E 108.7 . . ?
C00K C00U H00F 108.7 . . ?
C00K C00U C013 114.4(7) . . ?
H00E C00U H00F 107.6 . . ?
C013 C00U H00E 108.7 . . ?
C013 C00U H00F 108.7 . . ?
C00E C00V C00P 120.5(8) . . ?
C00E C00V H00V 119.8 . . ?
C00P C00V H00V 119.8 . . ?
C00F C00W H00W 119.3 . . ?
C00Q C00W C00F 121.4(8) . . ?
C00Q C00W H00W 119.3 . . ?
C00G C00X H00X 119.7 . . ?
C01W C00X C00G 120.7(8) . . ?
C01W C00X H00X 119.7 . . ?
O003 C00Y C00S 109.1(7) . . ?
O003 C00Y H00Y 125.5 . . ?
C00S C00Y H00Y 125.5 . . ?
C01O C00Z C00O 120.1(8) . . ?
C01O C00Z C02L 118.2(8) . . ?
C02L C00Z C00O 121.6(8) . . ?
H01A C010 H01B 107.8 . . ?
C016 C010 H01A 109.0 . . ?
C016 C010 H01B 109.0 . . ?
C016 C010 C018 113.0(7) . . ?
C018 C010 H01A 109.0 . . ?
C018 C010 H01B 109.0 . . ?
H1AA C011 H 107.7 . . ?
C019 C011 H1AA 108.8 . . ?
C019 C011 H 108.8 . . ?
C01R C011 H1AA 108.8 . . ?
C01R C011 H 108.8 . . ?
C01R C011 C019 113.7(7) . . ?
O005 C012 C00I 106.9(7) . . ?
O005 C012 H01C 110.3 . . ?
O005 C012 H01D 110.3 . . ?
C00I C012 H01C 110.3 . . ?
C00I C012 H01D 110.3 . . ?
H01C C012 H01D 108.6 . . ?
C00U C013 H01E 108.7 . . ?
C00U C013 H01F 108.7 . . ?
H01E C013 H01F 107.6 . . ?
C018 C013 C00U 114.3(7) . . ?
C018 C013 H01E 108.7 . . ?
C018 C013 H01F 108.7 . . ?
C00D C014 H014 120.0 . . ?
C00D C014 C017 119.9(8) . . ?
C017 C014 H014 120.0 . . ?
C00S C015 H2AA 109.1 . . ?
C00S C015 HA 109.1 . . ?
C00S C015 C01A 112.7(7) . . ?
H2AA C015 HA 107.8 . . ?
C01A C015 H2AA 109.1 . . ?
C01A C015 HA 109.1 . . ?
C010 C016 H01G 108.7 . . ?
C010 C016 H01H 108.7 . . ?
H01G C016 H01H 107.6 . . ?
C01J C016 C010 114.3(7) . . ?
C01J C016 H01G 108.7 . . ?
C01J C016 H01H 108.7 . . ?
O003 C017 C014 124.2(7) . . ?
O003 C017 C01W 115.3(8) . . ?
C01W C017 C014 120.5(9) . . ?
C010 C018 H01I 108.3 . . ?
C010 C018 H01J 108.3 . . ?
C013 C018 C010 115.8(7) . . ?
C013 C018 H01I 108.3 . . ?
C013 C018 H01J 108.3 . . ?
H01I C018 H01J 107.4 . . ?
C011 C019 H3AA 108.3 . . ?
C011 C019 HB 108.3 . . ?
H3AA C019 HB 107.4 . . ?
C01G C019 C011 116.0(7) . . ?
C01G C019 H3AA 108.3 . . ?
C01G C019 HB 108.3 . . ?
C00R C01A C015 113.5(7) . . ?
C00R C01A H4AA 108.9 . . ?
C00R C01A HC 108.9 . . ?
C015 C01A H4AA 108.9 . . ?
C015 C01A HC 108.9 . . ?
H4AA C01A HC 107.7 . . ?
C00I C01B H01K 109.1 . . ?
C00I C01B H01L 109.1 . . ?
C00K C01B C00I 112.6(7) . . ?
C00K C01B H01K 109.1 . . ?
C00K C01B H01L 109.1 . . ?
H01K C01B H01L 107.8 . . ?
C00R C01C H5AA 108.7 . . ?
C00R C01C HD 108.7 . . ?
H5AA C01C HD 107.6 . . ?
C01R C01C C00R 114.2(7) . . ?
C01R C01C H5AA 108.7 . . ?
C01R C01C HD 108.7 . . ?
H01M C01D H01N 107.4 . . ?
C01L C01D H01M 108.3 . . ?
C01L C01D H01N 108.3 . . ?
C01P C01D H01M 108.3 . . ?
C01P C01D H01N 108.3 . . ?
C01P C01D C01L 116.1(9) . . ?
C01H C01E Au02 129.7(6) . . ?
C01H C01E C01I 121.0(9) . . ?
C01I C01E Au02 109.3(8) . . ?
N009 C01F C00F 112.7(7) . . ?
C02S C01F N009 117.9(9) . . ?
C02S C01F C00F 129.4(10) . . ?
C019 C01G H6AA 108.8 . . ?
C019 C01G HE 108.8 . . ?
C019 C01G C020 113.8(7) . . ?
H6AA C01G HE 107.7 . . ?
C020 C01G H6AA 108.8 . . ?
C020 C01G HE 108.8 . . ?
C01E C01H H7AA 119.8 . . ?
C01E C01H C01V 120.4(9) . . ?
C01V C01H H7AA 119.8 . . ?
C01E C01I C00T 117.8(9) . . ?
C02N C01I C00T 124.8(9) . . ?
C02N C01I C01E 117.4(11) . . ?
C016 C01J H01O 108.8 . . ?
C016 C01J H01P 108.8 . . ?
C016 C01J C022 113.7(7) . . ?
H01O C01J H01P 107.7 . . ?
C022 C01J H01O 108.8 . . ?
C022 C01J H01P 108.8 . . ?
C00C C01K H01Q 123.8 . . ?
C02E C01K C00C 112.3(10) . . ?
C02E C01K H01Q 123.8 . . ?
C01D C01L H01R 109.1 . . ?
C01D C01L H01S 109.1 . . ?
H01R C01L H01S 107.9 . . ?
C01Q C01L C01D 112.4(8) . . ?
C01Q C01L H01R 109.1 . . ?
C01Q C01L H01S 109.1 . . ?
O004 C01M C00N 114.4(8) . . ?
O004 C01M C02D 123.1(9) . . ?
C00N C01M C02D 122.5(11) . . ?
H01T C01N H01U 107.8 . . ?
C01Q C01N H01T 109.1 . . ?
C01Q C01N H01U 109.1 . . ?
C01S C01N H01T 109.1 . . ?
C01S C01N H01U 109.1 . . ?
C01S C01N C01Q 112.7(8) . . ?
C00Z C01O H8AA 119.5 . . ?
C00Z C01O C02Y 121.1(9) . . ?
C02Y C01O H8AA 119.5 . . ?
C01D C01P H01V 109.4 . . ?
C01D C01P H01W 109.4 . . ?
C01D C01P C02V 111.0(10) . . ?
H01V C01P H01W 108.0 . . ?
C02V C01P H01V 109.4 . . ?
C02V C01P H01W 109.4 . . ?
C01L C01Q C01N 113.5(8) . . ?
C01L C01Q H01X 108.9 . . ?
C01L C01Q H01Y 108.9 . . ?
C01N C01Q H01X 108.9 . . ?
C01N C01Q H01Y 108.9 . . ?
H01X C01Q H01Y 107.7 . . ?
C011 C01R H9AA 108.3 . . ?
C011 C01R HF 108.3 . . ?
C01C C01R C011 115.9(7) . . ?
C01C C01R H9AA 108.3 . . ?
C01C C01R HF 108.3 . . ?
H9AA C01R HF 107.4 . . ?
C01N C01S H01Z 109.0 . . ?
C01N C01S HG 109.0 . . ?
H01Z C01S HG 107.8 . . ?
C02B C01S C01N 113.1(8) . . ?
C02B C01S H01Z 109.0 . . ?
C02B C01S HG 109.0 . . ?
C00C C01T H01 119.5 . . ?
C00C C01T C02G 120.9(10) . . ?
C02G C01T H01 119.5 . . ?
H0BA C01U HH 107.9 . . ?
C027 C01U H0BA 109.2 . . ?
C027 C01U HH 109.2 . . ?
C027 C01U C028 112.2(9) . . ?
C028 C01U H0BA 109.2 . . ?
C028 C01U HH 109.2 . . ?
O008 C01V C01H 115.7(10) . . ?
O008 C01V C02A 124.6(10) . . ?
C02A C01V C01H 119.7(12) . . ?
C00X C01W C017 121.1(10) . . ?
C00X C01W H1BA 119.5 . . ?
C017 C01W H1BA 119.5 . . ?
N007 C01X C00G 113.9(7) . . ?
N007 C01X C02I 117.2(10) . . ?
C02I C01X C00G 128.9(11) . . ?
H2BA C01Y HI 107.6 . . ?
C026 C01Y H2BA 108.6 . . ?
C026 C01Y HI 108.6 . . ?
C026 C01Y C02O 114.6(9) . . ?
C02O C01Y H2BA 108.6 . . ?
C02O C01Y HI 108.6 . . ?
O004 C01Z H0AA 127.3 . . ?
O004 C01Z C02V 105.4(9) . . ?
C02V C01Z H0AA 127.3 . . ?
C01G C020 H02U 108.6 . . ?
C01G C020 H02V 108.6 . . ?
C01G C020 C02K 114.5(9) . . ?
H02U C020 H02V 107.6 . . ?
C02K C020 H02U 108.6 . . ?
C02K C020 H02V 108.6 . . ?
C00J C021 H021 119.5 . . ?
C023 C021 C00J 121.0(10) . . ?
C023 C021 H021 119.5 . . ?
C01J C022 H02A 108.8 . . ?
C01J C022 H02B 108.8 . . ?
C01J C022 C024 113.6(8) . . ?
H02A C022 H02B 107.7 . . ?
C024 C022 H02A 108.8 . . ?
C024 C022 H02B 108.8 . . ?
C021 C023 H023 119.8 . . ?
C021 C023 C02S 120.3(10) . . ?
C02S C023 H023 119.8 . . ?
C022 C024 H02C 109.5 . . ?
C022 C024 H02D 109.5 . . ?
C022 C024 H02E 109.5 . . ?
H02C C024 H02D 109.5 . . ?
H02C C024 H02E 109.5 . . ?
H02D C024 H02E 109.5 . . ?
H02W C025 H02Y 107.9 . . ?
C027 C025 H02W 109.2 . . ?
C027 C025 H02Y 109.2 . . ?
C027 C025 C02T 111.9(10) . . ?
C02T C025 H02W 109.2 . . ?
C02T C025 H02Y 109.2 . . ?
C01Y C026 H02Z 108.9 . . ?
C01Y C026 HJ 108.9 . . ?
C01Y C026 C02H 113.5(9) . . ?
H02Z C026 HJ 107.7 . . ?
C02H C026 H02Z 108.9 . . ?
C02H C026 HJ 108.9 . . ?
C01U C027 H02 108.5 . . ?
C01U C027 HK 108.5 . . ?
C025 C027 C01U 115.3(9) . . ?
C025 C027 H02 108.5 . . ?
C025 C027 HK 108.5 . . ?
H02 C027 HK 107.5 . . ?
C01U C028 H3BA 108.7 . . ?
C01U C028 HL 108.7 . . ?
H3BA C028 HL 107.6 . . ?
C02H C028 C01U 114.3(9) . . ?
C02H C028 H3BA 108.7 . . ?
C02H C028 HL 108.7 . . ?
C00L C029 H029 119.4 . . ?
C02D C029 C00L 121.2(9) . . ?
C02D C029 H029 119.4 . . ?
C01V C02A H4BA 119.7 . . ?
C02N C02A C01V 120.6(10) . . ?
C02N C02A H4BA 119.7 . . ?
C01S C02B H02F 108.7 . . ?
C01S C02B H02G 108.7 . . ?
C01S C02B C02P 114.4(9) . . ?
H02F C02B H02G 107.6 . . ?
C02P C02B H02F 108.7 . . ?
C02P C02B H02G 108.7 . . ?
H02H C02C H02I 109.5 . . ?
H02H C02C H02J 109.5 . . ?
H02I C02C H02J 109.5 . . ?
C02R C02C H02H 109.5 . . ?
C02R C02C H02I 109.5 . . ?
C02R C02C H02J 109.5 . . ?
C01M C02D C029 118.7(9) . . ?
C01M C02D H02K 120.7 . . ?
C029 C02D H02K 120.7 . . ?
C01K C02E H02L 117.4 . . ?
C02X C02E C01K 125.2(10) . . ?
C02X C02E H02L 117.4 . . ?
O008 C02F H5BA 110.9 . . ?
O008 C02F HM 110.9 . . ?
O008 C02F C02T 104.5(9) . . ?
H5BA C02F HM 108.9 . . ?
C02T C02F H5BA 110.9 . . ?
C02T C02F HM 110.9 . . ?
C01T C02G H02M 120.1 . . ?
C02X C02G C01T 119.8(10) . . ?
C02X C02G H02M 120.1 . . ?
C026 C02H H6BA 108.7 . . ?
C026 C02H HN 108.7 . . ?
C028 C02H C026 114.2(9) . . ?
C028 C02H H6BA 108.7 . . ?
C028 C02H HN 108.7 . . ?
H6BA C02H HN 107.6 . . ?
C01X C02I H7BA 120.2 . . ?
C02W C02I C01X 119.5(12) . . ?
C02W C02I H7BA 120.2 . . ?
C00T C02J H8BA 121.6 . . ?
C00T C02J C02W 116.8(11) . . ?
C02W C02J H8BA 121.6 . . ?
C020 C02K H9BA 109.5 . . ?
C020 C02K HO 109.5 . . ?
C020 C02K HP 109.5 . . ?
H9BA C02K HO 109.5 . . ?
H9BA C02K HP 109.5 . . ?
HO C02K HP 109.5 . . ?
C00Z C02L H0CA 119.2 . . ?
C02U C02L C00Z 121.6(11) . . ?
C02U C02L H0CA 119.2 . . ?
C02U C02M H1CA 119.4 . . ?
C02Y C02M H1CA 119.4 . . ?
C02Y C02M C02U 121.1(9) . . ?
C01I C02N H2CA 119.5 . . ?
C02A C02N C01I 121.0(10) . . ?
C02A C02N H2CA 119.5 . . ?
C01Y C02O H3CA 108.8 . . ?
C01Y C02O HQ 108.8 . . ?
C01Y C02O C02Z 113.9(9) . . ?
H3CA C02O HQ 107.7 . . ?
C02Z C02O H3CA 108.8 . . ?
C02Z C02O HQ 108.8 . . ?
C02B C02P H02N 108.9 . . ?
C02B C02P H02O 108.9 . . ?
C02B C02P C02R 113.5(9) . . ?
H02N C02P H02O 107.7 . . ?
C02R C02P H02N 108.9 . . ?
C02R C02P H02O 108.9 . . ?
H4CA C02Q HR 109.5 . . ?
H4CA C02Q HS 109.5 . . ?
HR C02Q HS 109.5 . . ?
C02Z C02Q H4CA 109.5 . . ?
C02Z C02Q HR 109.5 . . ?
C02Z C02Q HS 109.5 . . ?
C02C C02R C02P 112.5(9) . . ?
C02C C02R H02P 109.1 . . ?
C02C C02R H02Q 109.1 . . ?
C02P C02R H02P 109.1 . . ?
C02P C02R H02Q 109.1 . . ?
H02P C02R H02Q 107.8 . . ?
C01F C02S C023 119.8(11) . . ?
C01F C02S H02S 120.1 . . ?
C023 C02S H02S 120.1 . . ?
C025 C02T H5CA 108.2 . . ?
C025 C02T HT 108.2 . . ?
C02F C02T C025 116.3(10) . . ?
C02F C02T H5CA 108.2 . . ?
C02F C02T HT 108.2 . . ?
H5CA C02T HT 107.4 . . ?
C02L C02U C02M 117.4(11) . . ?
C02L C02U H6CA 121.3 . . ?
C02M C02U H6CA 121.3 . . ?
C01P C02V H02R 108.0 . . ?
C01P C02V H02T 108.0 . . ?
C01Z C02V C01P 117.1(10) . . ?
C01Z C02V H02R 108.0 . . ?
C01Z C02V H02T 108.0 . . ?
H02R C02V H02T 107.3 . . ?
C02I C02W C02J 121.6(9) . . ?
C02I C02W H7CA 119.2 . . ?
C02J C02W H7CA 119.2 . . ?
C02E C02X C02G 119.4(9) . . ?
C02E C02X H02X 120.3 . . ?
C02G C02X H02X 120.3 . . ?
C01O C02Y H8CA 119.7 . . ?
C02M C02Y C01O 120.7(10) . . ?
C02M C02Y H8CA 119.7 . . ?
C02O C02Z H9CA 108.6 . . ?
C02O C02Z HU 108.6 . . ?
C02Q C02Z C02O 114.6(10) . . ?
C02Q C02Z H9CA 108.6 . . ?
C02Q C02Z HU 108.6 . . ?
H9CA C02Z HU 107.6 . . ?


_olex2_date_sample_data_collection 2017-06-02
_olex2_date_sample_submission    2017-05-22
_olex2_exptl_crystal_mounting_method 'oil on micromount 75 micromtres'
_olex2_submission_original_sample_id 'Rachel Bean RB181c'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.539
_oxdiff_exptl_absorpt_empirical_full_min 0.771
