# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_c508a
_database_code_depnum_ccdc_archive 'CCDC 1026716'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H47 B2 F8 N7 O3'
_chemical_formula_weight         895.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6769(11)
_cell_length_b                   15.920(2)
_cell_length_c                   17.935(3)
_cell_angle_alpha                115.794(4)
_cell_angle_beta                 103.951(3)
_cell_angle_gamma                90.302(3)
_cell_volume                     2147.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    964
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.98

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5176
_exptl_absorpt_correction_T_max  0.6468
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28066
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         27.49
_reflns_number_total             9863
_reflns_number_gt                7035
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0692P)²+1.0926P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9863
_refine_ls_number_parameters     624
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.1672
_refine_ls_wR_factor_gt          0.1545
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4019(2) 1.17103(13) 0.97016(12) 0.0364(4) Uani 1 1 d . . .
O2 O 0.03299(18) 0.92244(11) 1.13605(10) 0.0235(4) Uani 1 1 d . . .
N1 N -0.1769(2) 0.93005(14) 0.58410(12) 0.0252(4) Uani 1 1 d . . .
N2 N 0.0682(2) 0.98701(14) 0.66314(12) 0.0227(4) Uani 1 1 d . . .
N3 N 0.3604(2) 1.01162(15) 0.90851(13) 0.0245(4) Uani 1 1 d D . .
H3N H 0.323(3) 0.9643(15) 0.9112(17) 0.029 Uiso 1 1 d D . .
N4 N 0.2259(2) 1.01626(13) 1.03001(11) 0.0188(4) Uani 1 1 d . . .
N5 N 0.1224(2) 0.84895(13) 1.01776(12) 0.0213(4) Uani 1 1 d D . .
H5N H 0.161(3) 0.8555(18) 0.9816(14) 0.026 Uiso 1 1 d D . .
N6 N 0.3331(2) 0.62200(14) 0.97608(12) 0.0235(4) Uani 1 1 d . . .
N7 N 0.3444(2) 0.52857(14) 0.84575(13) 0.0270(5) Uani 1 1 d . . .
C1 C -0.0840(3) 0.98037(17) 0.66344(15) 0.0232(5) Uani 1 1 d . . .
H1 H -0.1215 1.0078 0.7135 0.028 Uiso 1 1 calc R . .
C2 C -0.0798(3) 0.90202(18) 0.52807(15) 0.0270(5) Uani 1 1 d . . .
C3 C -0.1168(3) 0.85045(19) 0.43873(16) 0.0330(6) Uani 1 1 d . . .
H3 H -0.2236 0.8262 0.4043 0.040 Uiso 1 1 calc R . .
C4 C 0.0113(4) 0.8368(2) 0.40352(17) 0.0392(7) Uani 1 1 d . . .
H4 H -0.0082 0.8021 0.3429 0.047 Uiso 1 1 calc R . .
C5 C 0.1689(3) 0.8723(2) 0.45378(17) 0.0375(7) Uani 1 1 d . . .
H5 H 0.2533 0.8601 0.4266 0.045 Uiso 1 1 calc R . .
C6 C 0.2048(3) 0.9245(2) 0.54204(17) 0.0327(6) Uani 1 1 d . . .
H6 H 0.3114 0.9498 0.5763 0.039 Uiso 1 1 calc R . .
C7 C 0.0756(3) 0.93797(17) 0.57807(15) 0.0258(5) Uani 1 1 d . . .
C8 C -0.3527(3) 0.90785(19) 0.56024(17) 0.0339(6) Uani 1 1 d . . .
H8A H -0.3979 0.9040 0.5025 0.041 Uiso 1 1 calc R . .
H8B H -0.3960 0.9600 0.6014 0.041 Uiso 1 1 calc R . .
C9 C -0.4071(3) 0.81786(19) 0.55924(16) 0.0325(6) Uani 1 1 d . . .
C10 C -0.4630(4) 0.7363(2) 0.48266(19) 0.0456(7) Uani 1 1 d . . .
H10 H -0.4612 0.7361 0.4298 0.055 Uiso 1 1 calc R . .
C11 C -0.5211(5) 0.6556(2) 0.4828(2) 0.0606(10) Uani 1 1 d . . .
H11 H -0.5578 0.5998 0.4302 0.073 Uiso 1 1 calc R . .
C12 C -0.5261(4) 0.6558(3) 0.5587(2) 0.0600(9) Uani 1 1 d . . .
H12 H -0.5665 0.6001 0.5586 0.072 Uiso 1 1 calc R . .
C13 C -0.4727(4) 0.7367(2) 0.6355(2) 0.0498(8) Uani 1 1 d . . .
H13 H -0.4773 0.7369 0.6880 0.060 Uiso 1 1 calc R . .
C14 C -0.4128(3) 0.8167(2) 0.63550(17) 0.0377(7) Uani 1 1 d . . .
H14 H -0.3749 0.8720 0.6884 0.045 Uiso 1 1 calc R . .
C15 C 0.2051(3) 1.03008(17) 0.74040(15) 0.0240(5) Uani 1 1 d . . .
H15A H 0.1657 1.0641 0.7918 0.029 Uiso 1 1 calc R . .
H15B H 0.2738 1.0761 0.7353 0.029 Uiso 1 1 calc R . .
C16 C 0.3020(3) 0.95527(17) 0.75083(15) 0.0256(5) Uani 1 1 d . . .
H16A H 0.3553 0.9287 0.7039 0.031 Uiso 1 1 calc R . .
H16B H 0.2287 0.9037 0.7453 0.031 Uiso 1 1 calc R . .
C17 C 0.4280(3) 0.9923(2) 0.83662(15) 0.0291(6) Uani 1 1 d . . .
H17A H 0.5039 0.9455 0.8339 0.035 Uiso 1 1 calc R . .
H17B H 0.4889 1.0508 0.8469 0.035 Uiso 1 1 calc R . .
C18 C 0.3543(3) 1.09708(17) 0.96799(15) 0.0247(5) Uani 1 1 d . . .
C19 C 0.2795(3) 1.09899(16) 1.03683(14) 0.0218(5) Uani 1 1 d . . .
C20 C 0.2678(3) 1.18459(17) 1.10215(16) 0.0277(5) Uani 1 1 d . . .
H20 H 0.3112 1.2418 1.1062 0.033 Uiso 1 1 calc R . .
C21 C 0.1910(3) 1.18469(18) 1.16153(16) 0.0304(6) Uani 1 1 d . . .
H21 H 0.1784 1.2424 1.2063 0.036 Uiso 1 1 calc R . .
C22 C 0.1334(3) 1.10063(17) 1.15514(15) 0.0250(5) Uani 1 1 d . . .
H22 H 0.0794 1.0991 1.1948 0.030 Uiso 1 1 calc R . .
C23 C 0.1559(2) 1.01806(16) 1.08942(14) 0.0192(5) Uani 1 1 d . . .
C24 C 0.0982(3) 0.92507(16) 1.08318(14) 0.0194(5) Uani 1 1 d . . .
C25 C 0.0621(3) 0.75506(16) 1.00150(15) 0.0234(5) Uani 1 1 d . . .
H25A H 0.0598 0.7099 0.9419 0.028 Uiso 1 1 calc R . .
H25B H -0.0491 0.7551 1.0065 0.028 Uiso 1 1 calc R . .
C26 C 0.1633(3) 0.72266(17) 1.06347(15) 0.0241(5) Uani 1 1 d . . .
H26A H 0.1087 0.6629 1.0544 0.029 Uiso 1 1 calc R . .
H26B H 0.1701 0.7699 1.1230 0.029 Uiso 1 1 calc R . .
C27 C 0.3321(3) 0.70784(16) 1.05450(15) 0.0253(5) Uani 1 1 d . . .
H27A H 0.3807 0.7629 1.0525 0.030 Uiso 1 1 calc R . .
H27B H 0.3979 0.7029 1.1055 0.030 Uiso 1 1 calc R . .
C28 C 0.3578(3) 0.61750(17) 0.90463(15) 0.0255(5) Uani 1 1 d . . .
H28 H 0.3819 0.6706 0.8964 0.031 Uiso 1 1 calc R . .
C29 C 0.3039(3) 0.53064(16) 0.96440(16) 0.0239(5) Uani 1 1 d . . .
C30 C 0.2762(3) 0.49619(19) 1.01992(18) 0.0305(6) Uani 1 1 d . . .
H30 H 0.2703 0.5370 1.0764 0.037 Uiso 1 1 calc R . .
C31 C 0.2577(3) 0.3999(2) 0.9887(2) 0.0381(7) Uani 1 1 d . . .
H31 H 0.2404 0.3736 1.0249 0.046 Uiso 1 1 calc R . .
C32 C 0.2637(3) 0.33965(19) 0.9051(2) 0.0400(7) Uani 1 1 d . . .
H32 H 0.2494 0.2736 0.8860 0.048 Uiso 1 1 calc R . .
C33 C 0.2897(3) 0.37345(18) 0.84960(19) 0.0344(6) Uani 1 1 d . . .
H33 H 0.2928 0.3326 0.7927 0.041 Uiso 1 1 calc R . .
C34 C 0.3111(3) 0.47120(17) 0.88190(16) 0.0262(5) Uani 1 1 d . . .
C35 C 0.3607(3) 0.49682(19) 0.75734(16) 0.0323(6) Uani 1 1 d . . .
H35A H 0.3194 0.5424 0.7359 0.039 Uiso 1 1 calc R . .
H35B H 0.2948 0.4352 0.7190 0.039 Uiso 1 1 calc R . .
C36 C 0.5321(3) 0.48778(19) 0.75379(16) 0.0343(6) Uani 1 1 d . . .
C37 C 0.6215(4) 0.5591(2) 0.7522(2) 0.0484(8) Uani 1 1 d . . .
H37 H 0.5741 0.6131 0.7531 0.058 Uiso 1 1 calc R . .
C38 C 0.7783(4) 0.5524(2) 0.7491(3) 0.0682(12) Uani 1 1 d . . .
H38 H 0.8386 0.6020 0.7485 0.082 Uiso 1 1 calc R . .
C39 C 0.8476(4) 0.4744(2) 0.7470(3) 0.0646(11) Uani 1 1 d . . .
H39 H 0.9560 0.4703 0.7453 0.078 Uiso 1 1 calc R . .
C40 C 0.7609(4) 0.4022(2) 0.7472(2) 0.0481(8) Uani 1 1 d . . .
H40 H 0.8089 0.3481 0.7453 0.058 Uiso 1 1 calc R . .
C41 C 0.6024(3) 0.40850(19) 0.75030(17) 0.0364(6) Uani 1 1 d . . .
H41 H 0.5420 0.3583 0.7500 0.044 Uiso 1 1 calc R . .
B1 B 0.4331(4) 0.8556(2) 0.29147(18) 0.0288(6) Uani 1 1 d . . .
F1 F 0.40730(19) 0.92115(12) 0.26022(10) 0.0422(4) Uani 1 1 d . . .
F2 F 0.5361(2) 0.79551(11) 0.25371(12) 0.0504(5) Uani 1 1 d . . .
F3 F 0.2859(2) 0.80593(14) 0.27452(11) 0.0531(5) Uani 1 1 d . . .
F4 F 0.4984(2) 0.89980(12) 0.37946(10) 0.0496(5) Uani 1 1 d . . .
B2 B 0.1982(4) 0.7406(2) 0.7905(2) 0.0305(6) Uani 1 1 d . . .
F5 F 0.0958(2) 0.77018(12) 0.73729(11) 0.0517(5) Uani 1 1 d . . .
F6 F 0.3270(2) 0.70716(12) 0.75914(13) 0.0573(5) Uani 1 1 d . . .
F7 F 0.11544(18) 0.66829(11) 0.79520(10) 0.0389(4) Uani 1 1 d . . .
F8 F 0.2532(2) 0.81385(12) 0.87121(10) 0.0455(4) Uani 1 1 d . . .
O1S O 0.8683(10) 0.5901(7) 0.4190(4) 0.113(3) Uani 0.502(8) 1 d PDU A 1
C1S C 0.9314(12) 0.6236(8) 0.4938(5) 0.081(3) Uani 0.502(8) 1 d PDU A 1
C2S C 0.8707(13) 0.5956(9) 0.5524(8) 0.081(3) Uani 0.502(8) 1 d PDU A 1
H2S1 H 0.7885 0.5410 0.5180 0.122 Uiso 0.502(8) 1 calc PR A 1
H2S2 H 0.8246 0.6481 0.5903 0.122 Uiso 0.502(8) 1 calc PR A 1
H2S3 H 0.9595 0.5795 0.5873 0.122 Uiso 0.502(8) 1 calc PR A 1
C3S C 1.0735(13) 0.6971(7) 0.5370(6) 0.072(3) Uani 0.502(8) 1 d PDU A 1
H3S1 H 1.0995 0.7144 0.4948 0.108 Uiso 0.502(8) 1 calc PR A 1
H3S2 H 1.1650 0.6725 0.5613 0.108 Uiso 0.502(8) 1 calc PR A 1
H3S3 H 1.0493 0.7527 0.5831 0.108 Uiso 0.502(8) 1 calc PR A 1
O1X O 0.8051(9) 0.5312(6) 0.4324(4) 0.090(2) Uani 0.498(8) 1 d PDU A 2
C1X C 0.8802(12) 0.5880(7) 0.5024(5) 0.068(2) Uani 0.498(8) 1 d PDU A 2
C2X C 0.9989(16) 0.6665(8) 0.5172(7) 0.079(3) Uani 0.498(8) 1 d PDU A 2
H2X1 H 1.1055 0.6601 0.5469 0.118 Uiso 0.498(8) 1 calc PR A 2
H2X2 H 0.9673 0.7270 0.5525 0.118 Uiso 0.498(8) 1 calc PR A 2
H2X3 H 1.0013 0.6635 0.4617 0.118 Uiso 0.498(8) 1 calc PR A 2
C3X C 0.8720(13) 0.5826(8) 0.5829(6) 0.069(3) Uani 0.498(8) 1 d PDU A 2
H3X1 H 0.7887 0.5320 0.5685 0.103 Uiso 0.498(8) 1 calc PR A 2
H3X2 H 0.8464 0.6425 0.6231 0.103 Uiso 0.498(8) 1 calc PR A 2
H3X3 H 0.9756 0.5697 0.6097 0.103 Uiso 0.498(8) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C18 1.227(3) . ?
O2 C24 1.231(3) . ?
N1 C1 1.328(3) . ?
N1 C2 1.393(3) . ?
N1 C8 1.477(3) . ?
N2 C1 1.326(3) . ?
N2 C7 1.397(3) . ?
N2 C15 1.474(3) . ?
N3 C18 1.325(3) . ?
N3 C17 1.457(3) . ?
N4 C23 1.338(3) . ?
N4 C19 1.339(3) . ?
N5 C24 1.331(3) . ?
N5 C25 1.460(3) . ?
N6 C28 1.321(3) . ?
N6 C29 1.389(3) . ?
N6 C27 1.476(3) . ?
N7 C28 1.331(3) . ?
N7 C34 1.393(3) . ?
N7 C35 1.484(3) . ?
C2 C7 1.383(4) . ?
C2 C3 1.396(3) . ?
C3 C4 1.380(4) . ?
C4 C5 1.398(4) . ?
C5 C6 1.381(4) . ?
C6 C7 1.397(3) . ?
C8 C9 1.497(4) . ?
C9 C10 1.389(4) . ?
C9 C14 1.389(4) . ?
C10 C11 1.378(5) . ?
C11 C12 1.373(5) . ?
C12 C13 1.383(5) . ?
C13 C14 1.373(4) . ?
C15 C16 1.513(3) . ?
C16 C17 1.517(3) . ?
C18 C19 1.516(3) . ?
C19 C20 1.382(3) . ?
C20 C21 1.385(4) . ?
C21 C22 1.373(4) . ?
C22 C23 1.386(3) . ?
C23 C24 1.508(3) . ?
C25 C26 1.519(3) . ?
C26 C27 1.520(3) . ?
C29 C34 1.384(3) . ?
C29 C30 1.393(3) . ?
C30 C31 1.378(4) . ?
C31 C32 1.398(4) . ?
C32 C33 1.381(4) . ?
C33 C34 1.397(4) . ?
C35 C36 1.509(4) . ?
C36 C37 1.386(4) . ?
C36 C41 1.388(4) . ?
C37 C38 1.377(5) . ?
C38 C39 1.373(5) . ?
C39 C40 1.372(5) . ?
C40 C41 1.392(4) . ?
B1 F4 1.380(3) . ?
B1 F1 1.381(3) . ?
B1 F2 1.382(3) . ?
B1 F3 1.393(3) . ?
B2 F8 1.370(3) . ?
B2 F6 1.377(3) . ?
B2 F5 1.382(3) . ?
B2 F7 1.397(3) . ?
O1S C1S 1.186(8) . ?
C1S C3S 1.492(8) . ?
C1S C2S 1.501(8) . ?
O1X C1X 1.195(7) . ?
C1X C3X 1.502(7) . ?
C1X C2X 1.504(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 108.2(2) . . ?
C1 N1 C8 125.5(2) . . ?
C2 N1 C8 126.3(2) . . ?
C1 N2 C7 107.92(19) . . ?
C1 N2 C15 125.20(19) . . ?
C7 N2 C15 126.58(19) . . ?
C18 N3 C17 124.4(2) . . ?
C23 N4 C19 117.4(2) . . ?
C24 N5 C25 120.70(19) . . ?
C28 N6 C29 107.9(2) . . ?
C28 N6 C27 127.0(2) . . ?
C29 N6 C27 125.08(19) . . ?
C28 N7 C34 107.7(2) . . ?
C28 N7 C35 125.9(2) . . ?
C34 N7 C35 126.4(2) . . ?
N2 C1 N1 110.6(2) . . ?
C7 C2 N1 106.6(2) . . ?
C7 C2 C3 122.0(2) . . ?
N1 C2 C3 131.4(2) . . ?
C4 C3 C2 115.9(2) . . ?
C3 C4 C5 122.4(2) . . ?
C6 C5 C4 121.5(2) . . ?
C5 C6 C7 116.3(2) . . ?
C2 C7 C6 121.9(2) . . ?
C2 C7 N2 106.7(2) . . ?
C6 C7 N2 131.4(2) . . ?
N1 C8 C9 113.9(2) . . ?
C10 C9 C14 118.6(3) . . ?
C10 C9 C8 121.4(3) . . ?
C14 C9 C8 119.8(2) . . ?
C11 C10 C9 120.5(3) . . ?
C12 C11 C10 120.1(3) . . ?
C11 C12 C13 120.3(3) . . ?
C14 C13 C12 119.6(3) . . ?
C13 C14 C9 120.9(3) . . ?
N2 C15 C16 110.30(19) . . ?
C15 C16 C17 113.0(2) . . ?
N3 C17 C16 113.05(19) . . ?
O1 C18 N3 125.5(2) . . ?
O1 C18 C19 120.0(2) . . ?
N3 C18 C19 114.5(2) . . ?
N4 C19 C20 123.3(2) . . ?
N4 C19 C18 117.4(2) . . ?
C20 C19 C18 119.3(2) . . ?
C19 C20 C21 118.2(2) . . ?
C22 C21 C20 119.4(2) . . ?
C21 C22 C23 118.4(2) . . ?
N4 C23 C22 123.2(2) . . ?
N4 C23 C24 117.68(19) . . ?
C22 C23 C24 119.1(2) . . ?
O2 C24 N5 123.9(2) . . ?
O2 C24 C23 120.5(2) . . ?
N5 C24 C23 115.61(19) . . ?
N5 C25 C26 112.61(19) . . ?
C25 C26 C27 114.42(19) . . ?
N6 C27 C26 111.68(19) . . ?
N6 C28 N7 110.9(2) . . ?
C34 C29 N6 106.9(2) . . ?
C34 C29 C30 121.7(2) . . ?
N6 C29 C30 131.3(2) . . ?
C31 C30 C29 116.5(3) . . ?
C30 C31 C32 121.8(3) . . ?
C33 C32 C31 121.9(3) . . ?
C32 C33 C34 116.2(3) . . ?
C29 C34 N7 106.5(2) . . ?
C29 C34 C33 121.8(2) . . ?
N7 C34 C33 131.7(2) . . ?
N7 C35 C36 112.2(2) . . ?
C37 C36 C41 118.8(3) . . ?
C37 C36 C35 119.7(3) . . ?
C41 C36 C35 121.5(2) . . ?
C38 C37 C36 120.7(3) . . ?
C39 C38 C37 120.2(3) . . ?
C40 C39 C38 120.2(3) . . ?
C39 C40 C41 119.9(3) . . ?
C36 C41 C40 120.2(3) . . ?
F4 B1 F1 110.3(2) . . ?
F4 B1 F2 109.0(2) . . ?
F1 B1 F2 110.4(2) . . ?
F4 B1 F3 107.8(2) . . ?
F1 B1 F3 108.4(2) . . ?
F2 B1 F3 110.9(2) . . ?
F8 B2 F6 108.9(2) . . ?
F8 B2 F5 109.9(2) . . ?
F6 B2 F5 111.0(2) . . ?
F8 B2 F7 109.3(2) . . ?
F6 B2 F7 108.7(2) . . ?
F5 B2 F7 109.0(2) . . ?
O1S C1S C3S 123.1(10) . . ?
O1S C1S C2S 121.7(10) . . ?
C3S C1S C2S 115.1(7) . . ?
O1X C1X C3X 122.5(9) . . ?
O1X C1X C2X 123.2(9) . . ?
C3X C1X C2X 114.2(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5N F8 0.842(17) 2.150(19) 2.946(2) 158(2) .
N3 H3N F8 0.843(17) 2.214(19) 3.010(3) 158(3) .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_d340
_database_code_depnum_ccdc_archive 'CCDC 1026717'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H31 Au B F4 N7 O2'
_chemical_formula_weight         793.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.924(7)
_cell_length_b                   15.956(8)
_cell_length_c                   14.787(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.941(9)
_cell_angle_gamma                90.00
_cell_volume                     2929(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1022
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.33

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    5.090
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5489
_exptl_absorpt_correction_T_max  0.7898
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20375
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6703
_reflns_number_gt                5155
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0276P)²+2.0541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6703
_refine_ls_number_parameters     405
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.667636(10) 0.998796(8) 0.624300(10) 0.01254(5) Uani 1 1 d . . .
O1 O 1.0245(2) 0.80065(15) 0.76712(19) 0.0168(6) Uani 1 1 d . . .
O2 O 0.8085(2) 1.05345(17) 0.32726(19) 0.0193(6) Uani 1 1 d . . .
N1 N 0.6959(2) 1.08477(19) 0.8169(2) 0.0139(6) Uani 1 1 d . . .
N2 N 0.7478(2) 0.95581(18) 0.8476(2) 0.0114(6) Uani 1 1 d . . .
N3 N 0.9471(2) 0.92669(18) 0.7610(2) 0.0130(6) Uani 1 1 d D . .
H3N H 0.918(3) 0.9694(18) 0.725(3) 0.016 Uiso 1 1 d D . .
N4 N 0.9050(2) 0.94682(18) 0.5639(2) 0.0122(6) Uani 1 1 d . . .
N5 N 0.8125(2) 1.09259(19) 0.4772(2) 0.0147(6) Uani 1 1 d D . .
H5N H 0.837(3) 1.079(2) 0.5405(16) 0.018 Uiso 1 1 d D . .
N6 N 0.5825(2) 1.04828(18) 0.4045(2) 0.0120(6) Uani 1 1 d . . .
N7 N 0.6262(2) 0.91736(18) 0.4235(2) 0.0124(6) Uani 1 1 d . . .
C1 C 0.7105(3) 1.0149(2) 0.7738(3) 0.0129(7) Uani 1 1 d . . .
C2 C 0.7224(3) 1.0708(2) 0.9188(3) 0.0130(7) Uani 1 1 d . . .
C3 C 0.7169(3) 1.1223(2) 0.9926(3) 0.0168(8) Uani 1 1 d . . .
H3 H 0.6944 1.1791 0.9791 0.020 Uiso 1 1 calc R . .
C4 C 0.7459(3) 1.0862(3) 1.0869(3) 0.0191(8) Uani 1 1 d . . .
H4 H 0.7437 1.1191 1.1394 0.023 Uiso 1 1 calc R . .
C5 C 0.7783(3) 1.0023(2) 1.1063(3) 0.0214(9) Uani 1 1 d . . .
H5 H 0.7974 0.9796 1.1717 0.026 Uiso 1 1 calc R . .
C6 C 0.7833(3) 0.9517(2) 1.0328(3) 0.0156(8) Uani 1 1 d . . .
H6 H 0.8051 0.8947 1.0461 0.019 Uiso 1 1 calc R . .
C7 C 0.7550(3) 0.9877(2) 0.9386(3) 0.0134(7) Uani 1 1 d . . .
C8 C 0.6623(3) 1.1654(2) 0.7661(3) 0.0201(8) Uani 1 1 d . . .
H8A H 0.7242 1.2035 0.7906 0.030 Uiso 1 1 calc R . .
H8B H 0.6061 1.1894 0.7809 0.030 Uiso 1 1 calc R . .
H8C H 0.6339 1.1576 0.6928 0.030 Uiso 1 1 calc R . .
C9 C 0.7839(3) 0.8721(2) 0.8352(3) 0.0130(7) Uani 1 1 d . . .
H9A H 0.7615 0.8617 0.7624 0.016 Uiso 1 1 calc R . .
H9B H 0.7491 0.8294 0.8591 0.016 Uiso 1 1 calc R . .
C10 C 0.9063(3) 0.8633(2) 0.8947(3) 0.0133(7) Uani 1 1 d . . .
H10A H 0.9270 0.8683 0.9680 0.016 Uiso 1 1 calc R . .
H10B H 0.9269 0.8064 0.8830 0.016 Uiso 1 1 calc R . .
C11 C 0.9706(3) 0.9271(2) 0.8679(3) 0.0138(7) Uani 1 1 d . . .
H11A H 0.9554 0.9838 0.8856 0.017 Uiso 1 1 calc R . .
H11B H 1.0483 0.9159 0.9098 0.017 Uiso 1 1 calc R . .
C12 C 0.9784(3) 0.8648(2) 0.7195(3) 0.0132(7) Uani 1 1 d . . .
C13 C 0.9518(3) 0.8755(2) 0.6094(3) 0.0116(7) Uani 1 1 d . . .
C14 C 0.9748(3) 0.8111(2) 0.5581(3) 0.0162(8) Uani 1 1 d . . .
H14 H 1.0081 0.7608 0.5924 0.019 Uiso 1 1 calc R . .
C15 C 0.9484(3) 0.8217(2) 0.4568(3) 0.0181(8) Uani 1 1 d . . .
H15 H 0.9622 0.7784 0.4201 0.022 Uiso 1 1 calc R . .
C16 C 0.9017(3) 0.8960(2) 0.4095(3) 0.0171(8) Uani 1 1 d . . .
H16 H 0.8837 0.9051 0.3401 0.021 Uiso 1 1 calc R . .
C17 C 0.8817(3) 0.9574(2) 0.4657(3) 0.0127(7) Uani 1 1 d . . .
C18 C 0.8306(3) 1.0398(2) 0.4160(3) 0.0140(7) Uani 1 1 d . . .
C19 C 0.7563(3) 1.1715(2) 0.4432(3) 0.0163(8) Uani 1 1 d . . .
H19A H 0.7187 1.1726 0.3681 0.020 Uiso 1 1 calc R . .
H19B H 0.8090 1.2181 0.4666 0.020 Uiso 1 1 calc R . .
C20 C 0.6744(3) 1.1835(2) 0.4846(3) 0.0149(8) Uani 1 1 d . . .
H20A H 0.7080 1.1655 0.5564 0.018 Uiso 1 1 calc R . .
H20B H 0.6579 1.2440 0.4829 0.018 Uiso 1 1 calc R . .
C21 C 0.5686(3) 1.1357(2) 0.4272(3) 0.0157(8) Uani 1 1 d . . .
H21A H 0.5286 1.1364 0.4682 0.019 Uiso 1 1 calc R . .
H21B H 0.5241 1.1652 0.3627 0.019 Uiso 1 1 calc R . .
C22 C 0.6197(3) 0.9856(2) 0.4737(3) 0.0136(8) Uani 1 1 d . . .
C23 C 0.5662(3) 1.0204(2) 0.3092(3) 0.0122(7) Uani 1 1 d . . .
C24 C 0.5298(3) 1.0600(2) 0.2155(3) 0.0165(8) Uani 1 1 d . . .
H24 H 0.5076 1.1170 0.2064 0.020 Uiso 1 1 calc R . .
C25 C 0.5274(3) 1.0126(2) 0.1368(3) 0.0219(9) Uani 1 1 d . . .
H25 H 0.5035 1.0376 0.0719 0.026 Uiso 1 1 calc R . .
C26 C 0.5597(3) 0.9282(3) 0.1501(3) 0.0214(9) Uani 1 1 d . . .
H26 H 0.5579 0.8979 0.0941 0.026 Uiso 1 1 calc R . .
C27 C 0.5940(3) 0.8878(2) 0.2428(3) 0.0157(8) Uani 1 1 d . . .
H27 H 0.6151 0.8306 0.2517 0.019 Uiso 1 1 calc R . .
C28 C 0.5956(3) 0.9359(2) 0.3215(3) 0.0124(7) Uani 1 1 d . . .
C29 C 0.6633(3) 0.8346(2) 0.4671(3) 0.0165(8) Uani 1 1 d . . .
H29A H 0.7340 0.8234 0.4704 0.025 Uiso 1 1 calc R . .
H29B H 0.6117 0.7921 0.4245 0.025 Uiso 1 1 calc R . .
H29C H 0.6690 0.8325 0.5355 0.025 Uiso 1 1 calc R . .
B1 B 0.4533(4) 0.3189(3) 0.2559(4) 0.0206(10) Uani 1 1 d . . .
F1 F 0.4288(2) 0.3063(2) 0.3355(2) 0.0569(9) Uani 1 1 d . . .
F2 F 0.4059(2) 0.39348(14) 0.20652(18) 0.0330(6) Uani 1 1 d . . .
F3 F 0.56320(19) 0.32147(17) 0.2918(2) 0.0394(7) Uani 1 1 d . . .
F4 F 0.41220(19) 0.25393(14) 0.1864(2) 0.0376(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C22 2.025(4) . ?
Au1 C1 2.029(4) . ?
O1 C12 1.243(4) . ?
O2 C18 1.224(4) . ?
N1 C1 1.344(4) . ?
N1 C2 1.396(5) . ?
N1 C8 1.456(4) . ?
N2 C1 1.355(5) . ?
N2 C7 1.399(5) . ?
N2 C9 1.468(4) . ?
N3 C12 1.335(5) . ?
N3 C11 1.462(4) . ?
N3 H3N 0.849(19) . ?
N4 C13 1.333(4) . ?
N4 C17 1.346(5) . ?
N5 C18 1.342(5) . ?
N5 C19 1.447(4) . ?
N5 H5N 0.867(18) . ?
N6 C22 1.354(5) . ?
N6 C23 1.394(5) . ?
N6 C21 1.468(4) . ?
N7 C22 1.344(4) . ?
N7 C28 1.400(4) . ?
N7 C29 1.458(4) . ?
C2 C7 1.389(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(5) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.530(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.522(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.507(5) . ?
C13 C14 1.398(5) . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.516(5) . ?
C19 C20 1.531(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.530(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 C24 1.392(5) . ?
C23 C28 1.398(5) . ?
C24 C25 1.376(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(5) . ?
C27 H27 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
B1 F3 1.374(5) . ?
B1 F1 1.381(5) . ?
B1 F4 1.388(5) . ?
B1 F2 1.396(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Au1 C1 177.72(13) . . ?
C1 N1 C2 110.9(3) . . ?
C1 N1 C8 124.8(3) . . ?
C2 N1 C8 124.3(3) . . ?
C1 N2 C7 110.8(3) . . ?
C1 N2 C9 124.1(3) . . ?
C7 N2 C9 124.9(3) . . ?
C12 N3 C11 122.8(3) . . ?
C12 N3 H3N 118(3) . . ?
C11 N3 H3N 119(3) . . ?
C13 N4 C17 118.4(3) . . ?
C18 N5 C19 123.3(3) . . ?
C18 N5 H5N 118(3) . . ?
C19 N5 H5N 119(3) . . ?
C22 N6 C23 111.1(3) . . ?
C22 N6 C21 125.0(3) . . ?
C23 N6 C21 123.8(3) . . ?
C22 N7 C28 111.1(3) . . ?
C22 N7 C29 126.1(3) . . ?
C28 N7 C29 122.7(3) . . ?
N1 C1 N2 106.3(3) . . ?
N1 C1 Au1 126.1(3) . . ?
N2 C1 Au1 127.3(3) . . ?
C7 C2 N1 106.3(3) . . ?
C7 C2 C3 121.7(3) . . ?
N1 C2 C3 132.0(3) . . ?
C4 C3 C2 116.5(3) . . ?
C4 C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
C3 C4 C5 121.5(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 117.1(4) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
C6 C7 C2 121.6(3) . . ?
C6 C7 N2 132.7(3) . . ?
C2 C7 N2 105.7(3) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 111.6(3) . . ?
N2 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 115.0(3) . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N3 C11 C10 114.1(3) . . ?
N3 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
N3 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O1 C12 N3 122.7(3) . . ?
O1 C12 C13 121.0(3) . . ?
N3 C12 C13 116.2(3) . . ?
N4 C13 C14 122.2(3) . . ?
N4 C13 C12 117.8(3) . . ?
C14 C13 C12 119.9(3) . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 118.5(3) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N4 C17 C16 122.7(3) . . ?
N4 C17 C18 117.5(3) . . ?
C16 C17 C18 119.8(3) . . ?
O2 C18 N5 125.3(3) . . ?
O2 C18 C17 120.6(3) . . ?
N5 C18 C17 114.1(3) . . ?
N5 C19 C20 110.6(3) . . ?
N5 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 114.9(3) . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
N6 C21 C20 114.0(3) . . ?
N6 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
N6 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N7 C22 N6 106.2(3) . . ?
N7 C22 Au1 128.3(3) . . ?
N6 C22 Au1 125.2(3) . . ?
C24 C23 N6 132.9(3) . . ?
C24 C23 C28 121.3(3) . . ?
N6 C23 C28 105.8(3) . . ?
C25 C24 C23 116.8(4) . . ?
C25 C24 H24 121.6 . . ?
C23 C24 H24 121.6 . . ?
C24 C25 C26 121.6(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 121.9(4) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C28 C27 C26 116.1(3) . . ?
C28 C27 H27 122.0 . . ?
C26 C27 H27 122.0 . . ?
C27 C28 C23 122.2(3) . . ?
C27 C28 N7 132.0(3) . . ?
C23 C28 N7 105.8(3) . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F3 B1 F1 109.8(4) . . ?
F3 B1 F4 108.8(4) . . ?
F1 B1 F4 110.1(4) . . ?
F3 B1 F2 110.9(3) . . ?
F1 B1 F2 109.2(4) . . ?
F4 B1 F2 108.1(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5N F2 0.867(18) 2.24(2) 3.040(4) 154(4) 4_676
N3 H3N F2 0.849(19) 2.20(3) 2.965(4) 150(4) 4_676

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.624
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.132
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_E154
_database_code_depnum_ccdc_archive 'CCDC 1026718'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H79 Au2 B2 F8 N14 O5'
_chemical_formula_weight         1908.14

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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.2600(14)
_cell_length_b                   20.2750(11)
_cell_length_c                   8.2071(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.156(4)
_cell_angle_gamma                90
_cell_volume                     3860.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3069
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      66.34

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             1898
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    7.732
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6022
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27316
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_av_R_equivalents  0.1291
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.894
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6796
_reflns_number_gt                4337
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6796
_refine_ls_number_parameters     538
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.1936
_refine_ls_wR_factor_gt          0.1700
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1W O 0.0564(11) 0.0702(13) 0.334(3) 0.090(7) Uani 0.5 1 d . . P A -1
H1W H 0.041(16) 0.054(17) 0.20(5) 0.107 Uiso 0.5 1 d . U P B -1
F1 F 0.5486(5) 0.0420(9) 0.5830(17) 0.084(5) Uani 0.5 1 d D . P C -1
F2 F 0.5064(8) -0.0565(6) 0.531(2) 0.090(6) Uani 0.5 1 d D . P C -1
F3 F 0.5105(6) 0.0187(7) 0.3280(13) 0.067(4) Uani 0.5 1 d D . P C -1
F4 F 0.4523(4) 0.0353(8) 0.5315(17) 0.063(4) Uani 0.5 1 d D . P C -1
B1 B 0.5046(6) 0.0098(7) 0.4930(16) 0.053(7) Uani 0.5 1 d D U P C -1
F5 F -0.0057(14) 0.0579(12) 0.017(3) 0.104(4) Uani 0.5 1 d D . P D -2
F6 F 0.0703(8) -0.0004(10) 0.123(3) 0.104(7) Uani 0.5 1 d D . P D -2
F7 F -0.0160(9) -0.0129(10) 0.226(3) 0.117(8) Uani 0.5 1 d D . P D -2
F8 F -0.0020(14) -0.0530(12) -0.023(3) 0.104(4) Uani 0.5 1 d D . P D -2
B2 B 0.0115(9) -0.0020(10) 0.085(2) 0.086(11) Uani 0.5 1 d D U P D -2
Au1 Au 0.73371(2) 0.96122(3) 1.11889(6) 0.0520(2) Uani 1 1 d . . . . .
N1 N 0.6792(4) 0.9175(5) 0.7902(11) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.7698(4) 0.8912(5) 0.8183(11) 0.039(2) Uani 1 1 d . . . . .
N3 N 0.9376(5) 0.8121(6) 1.0296(13) 0.055(3) Uani 1 1 d D . . . .
H3N H 0.960(5) 0.839(5) 0.983(16) 0.066 Uiso 1 1 d D U . . .
N4 N 1.3045(5) 0.9671(5) 0.5925(12) 0.059(3) Uani 1 1 d . . . . .
N5 N 1.2171(6) 0.9977(5) 0.5416(13) 0.064(3) Uani 1 1 d . . . . .
N6 N 1.1016(5) 0.8827(7) 0.8142(14) 0.062(3) Uani 1 1 d D . . . .
H6N H 1.0651(17) 0.891(8) 0.820(19) 0.074 Uiso 1 1 d D U . . .
N7 N 1.0337(5) 0.7800(6) 0.8820(12) 0.053(3) Uani 1 1 d . . . . .
O1 O 0.9173(4) 0.7032(5) 1.0651(11) 0.064(2) Uani 1 1 d . . . . .
O2 O 1.1617(5) 0.8137(6) 0.6908(14) 0.086(3) Uani 1 1 d . . . . .
C1 C 0.7274(5) 0.9205(6) 0.8908(11) 0.039(3) Uani 1 1 d . . . . .
C2 C 0.6908(4) 0.8861(5) 0.6507(13) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.6569(5) 0.8713(6) 0.5058(13) 0.047(3) Uani 1 1 d . . . . .
H3 H 0.6179 0.8851 0.4906 0.056 Uiso 1 1 calc R U . . .
C4 C 0.6821(6) 0.8367(6) 0.3893(14) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.6599 0.8252 0.2918 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7391(6) 0.8176(6) 0.4077(14) 0.049(3) Uani 1 1 d . . . . .
H5 H 0.7548 0.7930 0.3229 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7744(5) 0.8331(5) 0.5461(13) 0.042(3) Uani 1 1 d . . . . .
H6 H 0.8138 0.8203 0.5578 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7489(5) 0.8682(6) 0.6658(14) 0.043(3) Uani 1 1 d . . . . .
C8 C 0.6230(6) 0.9404(6) 0.8319(16) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.5981 0.9465 0.7301 0.066 Uiso 1 1 calc R U . . .
H8B H 0.6275 0.9839 0.8861 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5936(5) 0.8941(7) 0.9426(15) 0.054(3) Uani 1 1 d . . . . .
C10 C 0.5570(5) 0.9183(8) 1.0536(16) 0.060(4) Uani 1 1 d . . . . .
H10 H 0.5505 0.9645 1.0600 0.072 Uiso 1 1 calc R U . . .
C11 C 0.5295(6) 0.8760(9) 1.1562(17) 0.072(4) Uani 1 1 d . . . . .
H11 H 0.5047 0.8934 1.2327 0.086 Uiso 1 1 calc R U . . .
C12 C 0.5380(6) 0.8086(7) 1.1473(15) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.5185 0.7794 1.2152 0.069 Uiso 1 1 calc R U . . .
C13 C 0.5750(5) 0.7845(7) 1.0391(14) 0.056(3) Uani 1 1 d . . . . .
H13 H 0.5816 0.7384 1.0317 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6028(5) 0.8285(7) 0.9397(15) 0.051(3) Uani 1 1 d . . . . .
H14 H 0.6292 0.8115 0.8674 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8299(5) 0.8844(6) 0.8881(15) 0.048(3) Uani 1 1 d . . . . .
H15A H 0.8439 0.9276 0.9313 0.058 Uiso 1 1 calc R U . . .
H15B H 0.8549 0.8708 0.8013 0.058 Uiso 1 1 calc R U . . .
C16 C 0.8338(6) 0.8342(7) 1.0231(17) 0.061(3) Uani 1 1 d . . . . .
H16A H 0.8274 0.7897 0.9753 0.074 Uiso 1 1 calc R U . . .
H16B H 0.8027 0.8427 1.0968 0.074 Uiso 1 1 calc R U . . .
C17 C 0.8914(6) 0.8354(8) 1.1219(16) 0.065(4) Uani 1 1 d . . . . .
H17A H 0.8999 0.8810 1.1589 0.078 Uiso 1 1 calc R U . . .
H17B H 0.8891 0.8074 1.2202 0.078 Uiso 1 1 calc R U . . .
C18 C 0.9480(6) 0.7476(8) 1.0114(14) 0.057(3) Uani 1 1 d . . . . .
C19 C 1.0020(6) 0.7306(7) 0.9245(16) 0.055(3) Uani 1 1 d . . . . .
C20 C 1.0127(6) 0.6649(7) 0.8884(19) 0.066(4) Uani 1 1 d . . . . .
H20 H 0.9884 0.6305 0.9213 0.079 Uiso 1 1 calc R U . . .
C21 C 1.0619(7) 0.6517(9) 0.800(2) 0.075(4) Uani 1 1 d . . . . .
H21 H 1.0700 0.6083 0.7648 0.091 Uiso 1 1 calc R U . . .
C22 C 1.0971(6) 0.7031(8) 0.7664(17) 0.065(4) Uani 1 1 d . . . . .
H22 H 1.1320 0.6954 0.7161 0.078 Uiso 1 1 calc R U . . .
C23 C 1.0815(6) 0.7669(8) 0.8068(15) 0.058(3) Uani 1 1 d . . . . .
C24 C 1.2619(7) 0.9985(6) 0.6508(13) 0.056(3) Uani 1 1 d . U . . .
C25 C 1.2892(4) 0.9437(5) 0.4383(9) 0.067(4) Uani 1 1 d G U . . .
C26 C 1.3170(4) 0.9078(5) 0.3228(12) 0.087(5) Uani 1 1 d G U . . .
H26 H 1.3562 0.8955 0.3440 0.104 Uiso 1 1 calc R U . . .
C27 C 1.2873(5) 0.8901(5) 0.1763(10) 0.085(5) Uani 1 1 d G U . . .
H27 H 1.3063 0.8656 0.0973 0.103 Uiso 1 1 calc R U . . .
C28 C 1.2299(5) 0.9082(5) 0.1452(9) 0.086(5) Uani 1 1 d G U . . .
H28 H 1.2096 0.8961 0.0450 0.103 Uiso 1 1 calc R U . . .
C29 C 1.2022(4) 0.9441(5) 0.2607(11) 0.081(5) Uani 1 1 d G U . . .
H29 H 1.1630 0.9564 0.2395 0.098 Uiso 1 1 calc R U . . .
C30 C 1.2318(4) 0.9618(4) 0.4073(10) 0.071(4) Uani 1 1 d G U . . .
C31 C 1.3590(7) 0.9477(7) 0.6833(17) 0.074(5) Uani 1 1 d . . . . .
H31A H 1.3689 0.9807 0.7697 0.089 Uiso 1 1 calc R U . . .
H31B H 1.3903 0.9477 0.6076 0.089 Uiso 1 1 calc R U . . .
C32 C 1.3557(4) 0.8800(4) 0.7609(11) 0.059(3) Uani 1 1 d G . . . .
C33 C 1.4057(3) 0.8541(5) 0.8388(13) 0.091(6) Uani 1 1 d G . . . .
H33 H 1.4407 0.8782 0.8401 0.109 Uiso 1 1 calc R U . . .
C34 C 1.4045(4) 0.7929(5) 0.9146(13) 0.088(5) Uani 1 1 d G . . . .
H34 H 1.4387 0.7752 0.9678 0.106 Uiso 1 1 calc R U . . .
C35 C 1.3532(4) 0.7575(4) 0.9126(11) 0.073(4) Uani 1 1 d G . . . .
H35 H 1.3524 0.7157 0.9644 0.088 Uiso 1 1 calc R U . . .
C36 C 1.3032(3) 0.7834(4) 0.8347(11) 0.064(4) Uani 1 1 d G . . . .
H36 H 1.2682 0.7593 0.8333 0.077 Uiso 1 1 calc R U . . .
C37 C 1.3044(3) 0.8447(4) 0.7589(10) 0.058(3) Uani 1 1 d G . . . .
H37 H 1.2702 0.8624 0.7056 0.070 Uiso 1 1 calc R U . . .
C38 C 1.1589(7) 1.0229(7) 0.5622(19) 0.072(4) Uani 1 1 d . . . . .
H38A H 1.1434 1.0436 0.4590 0.086 Uiso 1 1 calc R U . . .
H38B H 1.1609 1.0572 0.6484 0.086 Uiso 1 1 calc R U . . .
C39 C 1.1191(8) 0.9685(8) 0.6083(18) 0.082(5) Uani 1 1 d . . . . .
H39A H 1.1206 0.9323 0.5277 0.098 Uiso 1 1 calc R U . . .
H39B H 1.0791 0.9856 0.6021 0.098 Uiso 1 1 calc R U . . .
C40 C 1.1337(7) 0.9407(8) 0.7785(19) 0.075(4) Uani 1 1 d . . . . .
H40A H 1.1753 0.9301 0.7903 0.090 Uiso 1 1 calc R U . . .
H40B H 1.1263 0.9751 0.8601 0.090 Uiso 1 1 calc R U . . .
C41 C 1.1185(7) 0.8241(9) 0.7650(18) 0.069(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.381(10) . ?
F2 B1 1.381(10) . ?
F3 B1 1.383(10) . ?
F4 B1 1.380(10) . ?
F5 B2 1.382(10) . ?
F6 B2 1.380(10) . ?
F7 B2 1.382(10) . ?
F8 B2 1.383(10) . ?
Au1 C1 2.042(9) . ?
Au1 C24 2.055(10) 3_777 ?
N1 C1 1.343(14) . ?
N1 C2 1.354(14) . ?
N1 C8 1.452(15) . ?
N2 C1 1.328(14) . ?
N2 C7 1.390(15) . ?
N2 C15 1.479(14) . ?
N3 C18 1.339(19) . ?
N3 C17 1.439(18) . ?
N4 C24 1.299(19) . ?
N4 C25 1.374(12) . ?
N4 C31 1.48(2) . ?
N5 C24 1.323(19) . ?
N5 C30 1.384(13) . ?
N5 C38 1.47(2) . ?
N6 C41 1.32(2) . ?
N6 C40 1.435(19) . ?
N7 C19 1.305(17) . ?
N7 C23 1.336(17) . ?
O1 C18 1.250(16) . ?
O2 C41 1.230(18) . ?
C2 C7 1.396(16) . ?
C2 C3 1.410(16) . ?
C3 C4 1.354(18) . ?
C4 C5 1.378(19) . ?
C5 C6 1.388(17) . ?
C6 C7 1.381(15) . ?
C8 C9 1.506(19) . ?
C9 C14 1.347(19) . ?
C9 C10 1.382(18) . ?
C10 C11 1.39(2) . ?
C11 C12 1.38(2) . ?
C12 C13 1.369(19) . ?
C13 C14 1.399(18) . ?
C15 C16 1.503(17) . ?
C16 C17 1.516(18) . ?
C18 C19 1.53(2) . ?
C19 C20 1.39(2) . ?
C20 C21 1.42(2) . ?
C21 C22 1.37(2) . ?
C22 C23 1.39(2) . ?
C23 C41 1.50(2) . ?
C24 Au1 2.055(10) 3_777 ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C31 C32 1.517(16) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C38 C39 1.51(2) . ?
C39 C40 1.52(2) . ?

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
F4 B1 F2 109.1(10) . . ?
F4 B1 F1 109.4(10) . . ?
F2 B1 F1 109.3(10) . . ?
F4 B1 F3 109.1(9) . . ?
F2 B1 F3 110.1(10) . . ?
F1 B1 F3 109.8(10) . . ?
F6 B2 F7 109.0(11) . . ?
F6 B2 F5 108.9(11) . . ?
F7 B2 F5 109.8(11) . . ?
F6 B2 F8 109.7(11) . . ?
F7 B2 F8 108.6(11) . . ?
F5 B2 F8 110.7(10) . . ?
C1 Au1 C24 178.6(5) . 3_777 ?
C1 N1 C2 109.5(9) . . ?
C1 N1 C8 124.4(10) . . ?
C2 N1 C8 125.9(10) . . ?
C1 N2 C7 109.3(9) . . ?
C1 N2 C15 125.5(9) . . ?
C7 N2 C15 125.2(10) . . ?
C18 N3 C17 121.7(12) . . ?
C24 N4 C25 110.8(12) . . ?
C24 N4 C31 126.6(11) . . ?
C25 N4 C31 121.9(11) . . ?
C24 N5 C30 108.5(12) . . ?
C24 N5 C38 127.2(12) . . ?
C30 N5 C38 123.9(12) . . ?
C41 N6 C40 120.2(13) . . ?
C19 N7 C23 118.4(13) . . ?
N2 C1 N1 108.5(8) . . ?
N2 C1 Au1 125.8(8) . . ?
N1 C1 Au1 125.7(8) . . ?
N1 C2 C7 107.3(10) . . ?
N1 C2 C3 132.9(11) . . ?
C7 C2 C3 119.8(11) . . ?
C4 C3 C2 117.5(11) . . ?
C3 C4 C5 122.0(11) . . ?
C4 C5 C6 122.2(11) . . ?
C7 C6 C5 116.1(11) . . ?
C6 C7 N2 132.3(11) . . ?
C6 C7 C2 122.2(11) . . ?
N2 C7 C2 105.4(10) . . ?
N1 C8 C9 113.6(10) . . ?
C14 C9 C10 118.0(14) . . ?
C14 C9 C8 121.7(11) . . ?
C10 C9 C8 120.3(13) . . ?
C9 C10 C11 120.8(15) . . ?
C12 C11 C10 120.2(13) . . ?
C13 C12 C11 119.1(13) . . ?
C12 C13 C14 119.3(14) . . ?
C9 C14 C13 122.5(12) . . ?
N2 C15 C16 110.6(10) . . ?
C15 C16 C17 112.7(11) . . ?
N3 C17 C16 112.2(12) . . ?
O1 C18 N3 123.5(14) . . ?
O1 C18 C19 120.8(14) . . ?
N3 C18 C19 115.6(12) . . ?
N7 C19 C20 124.3(14) . . ?
N7 C19 C18 116.8(12) . . ?
C20 C19 C18 118.8(13) . . ?
C19 C20 C21 116.8(14) . . ?
C22 C21 C20 118.3(15) . . ?
C21 C22 C23 119.5(15) . . ?
N7 C23 C22 122.4(14) . . ?
N7 C23 C41 117.6(14) . . ?
C22 C23 C41 120.0(13) . . ?
N4 C24 N5 109.2(10) . . ?
N4 C24 Au1 123.0(11) . 3_777 ?
N5 C24 Au1 127.8(11) . 3_777 ?
N4 C25 C26 135.0(9) . . ?
N4 C25 C30 105.0(9) . . ?
C26 C25 C30 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C30 C29 C28 120.0 . . ?
N5 C30 C29 133.6(9) . . ?
N5 C30 C25 106.4(9) . . ?
C29 C30 C25 120.0 . . ?
N4 C31 C32 112.6(11) . . ?
C33 C32 C37 120.0 . . ?
C33 C32 C31 117.9(9) . . ?
C37 C32 C31 122.1(9) . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C36 C37 C32 120.0 . . ?
N5 C38 C39 111.3(13) . . ?
C38 C39 C40 113.7(13) . . ?
N6 C40 C39 114.0(13) . . ?
O2 C41 N6 125.3(15) . . ?
O2 C41 C23 118.9(16) . . ?
N6 C41 C23 115.8(14) . . ?

_refine_diff_density_max         1.785
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.154

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_e069
_database_code_depnum_ccdc_archive 'CCDC 1026719'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82.50 H74.50 Au2 B Cl0.50 Co F4 N14 O4'
_chemical_formula_weight         1883.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   15.0076(16)
_cell_length_b                   16.2066(16)
_cell_length_c                   17.9512(19)
_cell_angle_alpha                63.780(3)
_cell_angle_beta                 82.005(3)
_cell_angle_gamma                79.629(3)
_cell_volume                     3844.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.93

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             1868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    4.108
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5929
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Microfocusing Tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            158525
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17640
_reflns_number_gt                13792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²+19.2046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17640
_refine_ls_number_parameters     967
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1603
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C9X C 0.8925(9) 1.2456(8) 0.9063(7) 0.138(9) Uiso 0.2 1 d DG . P A 2
C10X C 0.8289(11) 1.2424(11) 0.9714(7) 0.138(9) Uiso 0.2 1 d DG . P A 2
H10X H 0.7682 1.2343 0.9697 0.166 Uiso 0.2 1 calc R U P A 2
C11X C 0.8542(13) 1.2511(13) 1.0389(8) 0.138(9) Uiso 0.2 1 d G . P A 2
H11X H 0.8108 1.2490 1.0834 0.166 Uiso 0.2 1 calc R U P A 2
C12X C 0.9430(14) 1.2631(16) 1.0413(10) 0.138(9) Uiso 0.2 1 d G . P A 2
H12X H 0.9603 1.2690 1.0875 0.166 Uiso 0.2 1 calc R U P A 2
C13X C 1.0066(12) 1.2662(15) 0.9763(11) 0.138(9) Uiso 0.2 1 d G . P A 2
H13X H 1.0673 1.2744 0.9779 0.166 Uiso 0.2 1 calc R U P A 2
C14X C 0.9813(10) 1.2575(11) 0.9087(9) 0.138(9) Uiso 0.2 1 d DG . P A 2
H14X H 1.0248 1.2597 0.8642 0.166 Uiso 0.2 1 calc R U P A 2
C26X C 1.0382(8) 1.1382(9) 0.6787(10) 0.138(9) Uiso 0.2 1 d DG . P A 2
C27X C 1.0233(10) 1.2162(8) 0.6947(9) 0.138(9) Uiso 0.2 1 d G . P A 2
H27X H 1.0284 1.2098 0.7492 0.166 Uiso 0.2 1 calc R U P A 2
C28X C 1.0010(15) 1.3036(9) 0.6309(8) 0.138(9) Uiso 0.2 1 d G . P A 2
H28X H 0.9908 1.3569 0.6419 0.166 Uiso 0.2 1 calc R U P A 2
C29X C 0.9936(18) 1.3130(12) 0.5511(8) 0.138(9) Uiso 0.2 1 d G . P A 2
H29X H 0.9783 1.3727 0.5076 0.166 Uiso 0.2 1 calc R U P A 2
C30X C 1.0085(16) 1.2350(14) 0.5351(9) 0.138(9) Uiso 0.2 1 d G . P A 2
H30X H 1.0035 1.2414 0.4806 0.166 Uiso 0.2 1 calc R U P A 2
C31X C 1.0308(11) 1.1476(12) 0.5989(10) 0.138(9) Uiso 0.2 1 d G . P A 2
H31X H 1.0410 1.0943 0.5879 0.166 Uiso 0.2 1 calc R U P A 2
C1S C 0.867(5) 0.0901(18) 0.5660(17) 0.12(2) Uiso 0.25 1 d D . P . .
H1S1 H 0.8139 0.0863 0.6064 0.150 Uiso 0.25 1 calc R U P . .
H1S2 H 0.9138 0.1163 0.5794 0.150 Uiso 0.25 1 calc R U P . .
Cl2 Cl 0.8342(12) 0.1620(10) 0.4652(10) 0.124(4) Uiso 0.25 1 d D . P . .
Cl1 Cl 0.9101(12) -0.0212(10) 0.5736(10) 0.124(4) Uiso 0.25 1 d D . P . .
Au1 Au 0.83928(2) 1.05617(2) 0.79956(2) 0.03745(9) Uani 1 1 d . . . . .
Au2 Au 0.41218(2) 0.60030(2) 0.70159(2) 0.03706(9) Uani 1 1 d . . . . .
Co1 Co 0.53837(5) 0.84578(5) 0.80777(5) 0.02370(17) Uani 1 1 d . . . . .
O1 O 0.6643(4) 1.0187(4) 0.5992(3) 0.0442(12) Uani 1 1 d . . . . .
O2 O 0.5976(3) 0.5689(3) 0.8916(3) 0.0367(11) Uani 1 1 d . . . . .
O3 O 0.5995(3) 0.8676(3) 1.0098(3) 0.0337(10) Uani 1 1 d . . . . .
O4 O 0.2873(3) 0.9371(4) 0.7248(4) 0.0487(13) Uani 1 1 d . . . . .
N1 N 0.7640(4) 1.2266(4) 0.8286(4) 0.0353(12) Uani 1 1 d . . . . .
N2 N 0.6571(3) 1.1555(4) 0.8242(3) 0.0299(11) Uani 1 1 d . . . . .
N3 N 1.0128(4) 0.9536(4) 0.7538(5) 0.0449(15) Uani 1 1 d . . . . .
N4 N 0.8984(4) 0.8777(4) 0.7862(4) 0.0388(13) Uani 1 1 d . . . . .
N5 N 0.5962(5) 0.6168(4) 0.6047(4) 0.0422(14) Uani 1 1 d . . . . .
N6 N 0.5073(5) 0.7482(4) 0.5606(4) 0.0466(16) Uani 1 1 d . . . . .
N7 N 0.2400(4) 0.5154(4) 0.7983(5) 0.0480(17) Uani 1 1 d . . . . .
N8 N 0.3215(3) 0.5444(3) 0.8717(4) 0.0342(13) Uani 1 1 d . . . . .
N9 N 0.6283(3) 0.7970(4) 0.7501(3) 0.0271(11) Uani 1 1 d . . . . .
N10 N 0.4508(3) 0.9016(3) 0.8614(3) 0.0263(10) Uani 1 1 d . . . . .
N11 N 0.5808(3) 0.9638(3) 0.7247(3) 0.0272(10) Uani 1 1 d . . . . .
N12 N 0.5223(3) 0.7153(3) 0.8699(3) 0.0274(11) Uani 1 1 d . . . . .
N13 N 0.6113(3) 0.8322(3) 0.8969(3) 0.0248(10) Uani 1 1 d . . . . .
N14 N 0.4365(4) 0.8668(4) 0.7422(4) 0.0320(12) Uani 1 1 d . . . . .
C1 C 0.7485(4) 1.1532(4) 0.8197(4) 0.0340(14) Uani 1 1 d . . . . .
C2 C 0.6831(4) 1.2787(4) 0.8386(4) 0.0307(13) Uani 1 1 d . . . . .
C3 C 0.6635(5) 1.3591(4) 0.8508(4) 0.0375(15) Uani 1 1 d . . . . .
H3 H 0.7103 1.3898 0.8535 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5743(5) 1.3920(4) 0.8586(4) 0.0396(16) Uani 1 1 d . . . . .
H4 H 0.5588 1.4469 0.8671 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5045(5) 1.3469(5) 0.8545(5) 0.0417(17) Uani 1 1 d . . . . .
H5 H 0.4431 1.3724 0.8601 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5225(5) 1.2666(4) 0.8427(4) 0.0352(14) Uani 1 1 d . . . . .
H6 H 0.4757 1.2359 0.8398 0.042 Uiso 1 1 calc R U . . .
C7 C 0.6146(4) 1.2338(4) 0.8352(4) 0.0300(13) Uani 1 1 d . . . . .
C8 C 0.8566(5) 1.2446(5) 0.8327(5) 0.054(2) Uani 1 1 d D . . . .
H8A H 0.8703 1.3029 0.7846 0.065 Uiso 1 1 calc R U . A 1
H8B H 0.9022 1.1933 0.8303 0.065 Uiso 1 1 calc R U . A 1
C9 C 0.8612(5) 1.2524(5) 0.9142(4) 0.059(3) Uani 0.8 1 d DG U P A 1
C10 C 0.8292(5) 1.1877(4) 0.9904(4) 0.050(2) Uani 0.8 1 d G U P A 1
H10 H 0.8030 1.1373 0.9930 0.060 Uiso 0.8 1 calc R U P A 1
C11 C 0.8354(5) 1.1969(5) 1.0628(4) 0.061(3) Uani 0.8 1 d G U P A 1
H11 H 0.8136 1.1527 1.1149 0.073 Uiso 0.8 1 calc R U P A 1
C12 C 0.8737(6) 1.2708(6) 1.0591(4) 0.076(4) Uani 0.8 1 d G U P A 1
H12 H 0.8779 1.2771 1.1086 0.091 Uiso 0.8 1 calc R U P A 1
C13 C 0.9057(5) 1.3355(5) 0.9829(5) 0.080(4) Uani 0.8 1 d G U P A 1
H13 H 0.9318 1.3860 0.9803 0.096 Uiso 0.8 1 calc R U P A 1
C14 C 0.8994(5) 1.3263(5) 0.9104(4) 0.081(4) Uani 0.8 1 d G . P A 1
H14 H 0.9213 1.3705 0.8584 0.097 Uiso 0.8 1 calc R U P A 1
C15 C 0.6110(4) 1.0897(4) 0.8127(4) 0.0297(13) Uani 1 1 d . . . . .
H15A H 0.5503 1.0865 0.8429 0.036 Uiso 1 1 calc R U . . .
H15B H 0.6464 1.0271 0.8370 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6001(5) 1.1173(5) 0.7219(4) 0.0340(14) Uani 1 1 d . . . . .
H16A H 0.6607 1.1110 0.6937 0.041 Uiso 1 1 calc R U . . .
H16B H 0.5737 1.1834 0.6956 0.041 Uiso 1 1 calc R U . . .
C17 C 0.5398(4) 1.0593(4) 0.7085(4) 0.0307(13) Uani 1 1 d . . . . .
H17A H 0.4835 1.0565 0.7450 0.037 Uiso 1 1 calc R U . . .
H17B H 0.5223 1.0915 0.6502 0.037 Uiso 1 1 calc R U . . .
C18 C 0.9238(4) 0.9566(5) 0.7786(5) 0.0386(16) Uani 1 1 d . . . . .
C19 C 1.0447(5) 0.8722(6) 0.7449(6) 0.0477(19) Uani 1 1 d . . . . .
C20 C 1.1297(5) 0.8394(7) 0.7182(8) 0.067(3) Uani 1 1 d . . . . .
H20 H 1.1800 0.8729 0.7035 0.081 Uiso 1 1 calc R U . . .
C21 C 1.1361(5) 0.7556(7) 0.7143(8) 0.079(4) Uani 1 1 d . . . . .
H21 H 1.1925 0.7309 0.6957 0.095 Uiso 1 1 calc R U . . .
C22 C 1.0619(5) 0.7052(7) 0.7369(8) 0.071(3) Uani 1 1 d . . . . .
H22 H 1.0700 0.6468 0.7347 0.086 Uiso 1 1 calc R U . . .
C23 C 0.9774(5) 0.7387(5) 0.7622(6) 0.050(2) Uani 1 1 d . . . . .
H23 H 0.9269 0.7054 0.7768 0.059 Uiso 1 1 calc R U . . .
C24 C 0.9711(4) 0.8236(5) 0.7651(5) 0.0417(17) Uani 1 1 d . . . . .
C25 C 1.0643(5) 1.0332(7) 0.7297(7) 0.070(3) Uani 1 1 d D . . . .
H25A H 1.1285 1.0118 0.7180 0.084 Uiso 1 1 calc R U . A 1
H25B H 1.0421 1.0821 0.6764 0.084 Uiso 1 1 calc R U . A 1
C26 C 1.0642(5) 1.0785(6) 0.7855(6) 0.071(4) Uani 0.8 1 d DG . P A 1
C27 C 1.0781(6) 1.1711(6) 0.7504(5) 0.085(5) Uani 0.8 1 d G . P A 1
H27 H 1.0801 1.2060 0.6916 0.102 Uiso 0.8 1 calc R U P A 1
C28 C 1.0891(6) 1.2125(5) 0.8012(7) 0.100(6) Uani 0.8 1 d G . P A 1
H28 H 1.0986 1.2758 0.7772 0.120 Uiso 0.8 1 calc R U P A 1
C29 C 1.0862(6) 1.1613(8) 0.8871(7) 0.083(4) Uani 0.8 1 d G . P A 1
H29 H 1.0937 1.1896 0.9218 0.099 Uiso 0.8 1 calc R U P A 1
C30 C 1.0723(6) 1.0688(7) 0.9222(5) 0.093(5) Uani 0.8 1 d G . P A 1
H30 H 1.0703 1.0338 0.9809 0.111 Uiso 0.8 1 calc R U P A 1
C31 C 1.0613(6) 1.0273(5) 0.8714(6) 0.075(4) Uani 0.8 1 d G . P A 1
H31 H 1.0518 0.9641 0.8954 0.091 Uiso 0.8 1 calc R U P A 1
C32 C 0.8055(4) 0.8527(5) 0.8106(5) 0.0362(15) Uani 1 1 d . . . . .
H32A H 0.7990 0.8054 0.7917 0.043 Uiso 1 1 calc R U . . .
H32B H 0.7619 0.9083 0.7817 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7811(4) 0.8156(5) 0.9026(4) 0.0343(14) Uani 1 1 d . . . . .
H33A H 0.7724 0.8671 0.9195 0.041 Uiso 1 1 calc R U . . .
H33B H 0.8319 0.7697 0.9327 0.041 Uiso 1 1 calc R U . . .
C34 C 0.6954(4) 0.7699(4) 0.9268(4) 0.0291(13) Uani 1 1 d . . . . .
H34A H 0.7033 0.7221 0.9055 0.035 Uiso 1 1 calc R U . . .
H34B H 0.6885 0.7378 0.9883 0.035 Uiso 1 1 calc R U . . .
C35 C 0.5104(5) 0.6577(5) 0.6144(4) 0.0398(16) Uani 1 1 d . . . . .
C36 C 0.6483(7) 0.6835(6) 0.5451(5) 0.054(2) Uani 1 1 d . . . . .
C37 C 0.7375(8) 0.6761(8) 0.5168(6) 0.069(3) Uani 1 1 d . . . . .
H37 H 0.7770 0.6191 0.5354 0.082 Uiso 1 1 calc R U . . .
C38 C 0.7658(10) 0.7621(10) 0.4567(6) 0.092(4) Uani 1 1 d . . . . .
H38 H 0.8269 0.7625 0.4341 0.111 Uiso 1 1 calc R U . . .
C39 C 0.7073(11) 0.8452(8) 0.4299(6) 0.083(4) Uani 1 1 d . . . . .
H39 H 0.7292 0.9006 0.3898 0.100 Uiso 1 1 calc R U . . .
C40 C 0.6215(9) 0.8482(7) 0.4595(5) 0.066(3) Uani 1 1 d . . . . .
H40 H 0.5823 0.9053 0.4410 0.080 Uiso 1 1 calc R U . . .
C41 C 0.5895(8) 0.7674(5) 0.5174(5) 0.057(2) Uani 1 1 d . . . . .
C42 C 0.6338(6) 0.5207(5) 0.6556(4) 0.0428(17) Uani 1 1 d . . . . .
H42A H 0.5932 0.4947 0.7064 0.051 Uiso 1 1 calc R U . . .
H42B H 0.6936 0.5205 0.6732 0.051 Uiso 1 1 calc R U . . .
C43 C 0.6458(7) 0.4582(5) 0.6111(5) 0.051(2) Uani 1 1 d . . . . .
C44 C 0.7306(8) 0.4156(9) 0.5992(8) 0.082(3) Uani 1 1 d . . . . .
H44 H 0.7822 0.4272 0.6165 0.098 Uiso 1 1 calc R U . . .
C45 C 0.7404(10) 0.3554(10) 0.5618(9) 0.102(4) Uani 1 1 d . . . . .
H45 H 0.7991 0.3265 0.5528 0.123 Uiso 1 1 calc R U . . .
C46 C 0.6666(12) 0.3372(8) 0.5378(7) 0.092(4) Uani 1 1 d . . . . .
H46 H 0.6738 0.2951 0.5131 0.111 Uiso 1 1 calc R U . . .
C47 C 0.5851(11) 0.3784(8) 0.5492(9) 0.103(5) Uani 1 1 d . . . . .
H47 H 0.5337 0.3663 0.5321 0.123 Uiso 1 1 calc R U . . .
C48 C 0.5740(8) 0.4388(7) 0.5856(7) 0.080(3) Uani 1 1 d . . . . .
H48 H 0.5148 0.4678 0.5932 0.097 Uiso 1 1 calc R U . . .
C49 C 0.4302(7) 0.8203(5) 0.5520(5) 0.052(2) Uani 1 1 d . . . . .
H49A H 0.3739 0.7911 0.5742 0.063 Uiso 1 1 calc R U . . .
H49B H 0.4242 0.8620 0.4923 0.063 Uiso 1 1 calc R U . . .
C50 C 0.4406(7) 0.8775(5) 0.5980(5) 0.050(2) Uani 1 1 d . . . . .
H50A H 0.5010 0.8991 0.5824 0.060 Uiso 1 1 calc R U . . .
H50B H 0.3938 0.9328 0.5817 0.060 Uiso 1 1 calc R U . . .
C51 C 0.4304(5) 0.8191(5) 0.6917(4) 0.0352(14) Uani 1 1 d . . . . .
H51A H 0.3709 0.7957 0.7057 0.042 Uiso 1 1 calc R U . . .
H51B H 0.4781 0.7646 0.7069 0.042 Uiso 1 1 calc R U . . .
C52 C 0.3175(5) 0.5497(4) 0.7963(5) 0.0408(17) Uani 1 1 d . . . . .
C53 C 0.1942(5) 0.4883(5) 0.8774(6) 0.053(2) Uani 1 1 d . . . . .
C54 C 0.1139(5) 0.4479(6) 0.9126(9) 0.074(3) Uani 1 1 d . . . . .
H54 H 0.0766 0.4343 0.8819 0.088 Uiso 1 1 calc R U . . .
C55 C 0.0934(6) 0.4292(7) 0.9977(8) 0.083(4) Uani 1 1 d . . . . .
H55 H 0.0394 0.4031 1.0245 0.099 Uiso 1 1 calc R U . . .
C56 C 0.1450(6) 0.4461(7) 1.0413(8) 0.077(3) Uani 1 1 d . . . . .
H56 H 0.1269 0.4309 1.0982 0.093 Uiso 1 1 calc R U . . .
C57 C 0.2239(6) 0.4847(5) 1.0088(6) 0.060(2) Uani 1 1 d . . . . .
H57 H 0.2605 0.4963 1.0413 0.072 Uiso 1 1 calc R U . . .
C58 C 0.2472(5) 0.5059(5) 0.9240(6) 0.052(2) Uani 1 1 d . . . . .
C59 C 0.2140(6) 0.5031(5) 0.7294(7) 0.064(3) Uani 1 1 d . . . . .
H59A H 0.2306 0.5552 0.6765 0.076 Uiso 1 1 calc R U . . .
H59B H 0.1473 0.5044 0.7338 0.076 Uiso 1 1 calc R U . . .
C60 C 0.2596(5) 0.4129(5) 0.7284(6) 0.052(2) Uani 1 1 d . . . . .
C61 C 0.2967(12) 0.4103(9) 0.6617(8) 0.107(5) Uani 1 1 d . . . . .
H61 H 0.2963 0.4657 0.6115 0.128 Uiso 1 1 calc R U . . .
C62 C 0.3406(15) 0.3216(12) 0.6618(9) 0.137(7) Uani 1 1 d . . . . .
H62 H 0.3721 0.3213 0.6122 0.164 Uiso 1 1 calc R U . . .
C63 C 0.3377(8) 0.2459(8) 0.7260(9) 0.081(3) Uani 1 1 d . . . . .
H63 H 0.3564 0.1882 0.7228 0.097 Uiso 1 1 calc R U . . .
C64 C 0.3066(8) 0.2488(8) 0.8009(9) 0.089(4) Uani 1 1 d . . . . .
H64 H 0.3127 0.1934 0.8510 0.107 Uiso 1 1 calc R U . . .
C65 C 0.2666(7) 0.3310(7) 0.8044(8) 0.079(3) Uani 1 1 d . . . . .
H65 H 0.2445 0.3328 0.8559 0.095 Uiso 1 1 calc R U . . .
C66 C 0.3964(4) 0.5691(4) 0.8998(4) 0.0330(14) Uani 1 1 d . . . . .
H66A H 0.4484 0.5774 0.8578 0.040 Uiso 1 1 calc R U . . .
H66B H 0.4162 0.5168 0.9525 0.040 Uiso 1 1 calc R U . . .
C67 C 0.3717(4) 0.6568(4) 0.9135(4) 0.0334(14) Uani 1 1 d . . . . .
H67A H 0.3223 0.6480 0.9580 0.040 Uiso 1 1 calc R U . . .
H67B H 0.3498 0.7092 0.8618 0.040 Uiso 1 1 calc R U . . .
C68 C 0.4549(4) 0.6790(4) 0.9383(4) 0.0339(14) Uani 1 1 d . . . . .
H68A H 0.4346 0.7250 0.9615 0.041 Uiso 1 1 calc R U . . .
H68B H 0.4836 0.6218 0.9827 0.041 Uiso 1 1 calc R U . . .
C69 C 0.6383(4) 0.9555(5) 0.6638(4) 0.0315(13) Uani 1 1 d . . . . .
C70 C 0.6708(4) 0.8551(5) 0.6824(4) 0.0343(14) Uani 1 1 d . . . . .
C71 C 0.7400(5) 0.8207(6) 0.6397(5) 0.0440(17) Uani 1 1 d . . . . .
H71 H 0.7701 0.8611 0.5903 0.053 Uiso 1 1 calc R U . . .
C72 C 0.7635(5) 0.7257(6) 0.6715(5) 0.0446(18) Uani 1 1 d . . . . .
H72 H 0.8120 0.7006 0.6443 0.054 Uiso 1 1 calc R U . . .
C73 C 0.7183(5) 0.6667(5) 0.7416(5) 0.0373(15) Uani 1 1 d . . . . .
H73 H 0.7350 0.6013 0.7632 0.045 Uiso 1 1 calc R U . . .
C74 C 0.6478(4) 0.7050(4) 0.7798(4) 0.0285(13) Uani 1 1 d . . . . .
C75 C 0.5866(4) 0.6557(4) 0.8538(4) 0.0305(13) Uani 1 1 d . . . . .
C76 C 0.5697(4) 0.8682(4) 0.9484(4) 0.0274(12) Uani 1 1 d . . . . .
C77 C 0.4738(4) 0.9117(4) 0.9254(4) 0.0263(12) Uani 1 1 d . . . . .
C78 C 0.4127(4) 0.9590(5) 0.9628(4) 0.0343(14) Uani 1 1 d . . . . .
H78 H 0.4280 0.9657 1.0093 0.041 Uiso 1 1 calc R U . . .
C79 C 0.3276(5) 0.9969(5) 0.9299(5) 0.0403(16) Uani 1 1 d . . . . .
H79 H 0.2841 1.0296 0.9545 0.048 Uiso 1 1 calc R U . . .
C80 C 0.3064(4) 0.9871(5) 0.8623(5) 0.0391(16) Uani 1 1 d . . . . .
H80 H 0.2492 1.0138 0.8392 0.047 Uiso 1 1 calc R U . . .
C81 C 0.3700(4) 0.9375(4) 0.8285(4) 0.0316(13) Uani 1 1 d . . . . .
C82 C 0.3603(4) 0.9149(4) 0.7584(5) 0.0344(14) Uani 1 1 d . . . . .
B1 B 0.9287(10) 0.5083(11) 0.7152(15) 0.110(7) Uani 1 1 d . . . . .
F1 F 0.9374(7) 0.5505(6) 0.7607(6) 0.138(3) Uani 1 1 d . . . . .
F2 F 0.9966(5) 0.4400(6) 0.7298(7) 0.134(3) Uani 1 1 d . . . . .
F3 F 0.8544(4) 0.4965(5) 0.7047(6) 0.101(2) Uani 1 1 d . . . . .
F4 F 0.9466(9) 0.5958(9) 0.6333(8) 0.194(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C9X C10X 1.3900 . ?
C9X C14X 1.3900 . ?
C9X C8 1.502(6) . ?
C10X C11X 1.3900 . ?
C11X C12X 1.3900 . ?
C12X C13X 1.3900 . ?
C13X C14X 1.3900 . ?
C26X C27X 1.3900 . ?
C26X C31X 1.3901 . ?
C26X C25 1.540(10) . ?
C27X C28X 1.3900 . ?
C28X C29X 1.3900 . ?
C29X C30X 1.3900 . ?
C30X C31X 1.3900 . ?
C1S Cl2 1.746(10) . ?
C1S Cl1 1.754(10) . ?
Au1 C18 2.005(6) . ?
Au1 C1 2.013(6) . ?
Au2 C35 2.013(8) . ?
Au2 C52 2.024(8) . ?
Co1 N10 1.860(5) . ?
Co1 N9 1.862(5) . ?
Co1 N12 1.949(5) . ?
Co1 N14 1.949(5) . ?
Co1 N13 1.974(5) . ?
Co1 N11 1.985(5) . ?
O1 C69 1.231(8) . ?
O2 C75 1.254(8) . ?
O3 C76 1.242(7) . ?
O4 C82 1.242(8) . ?
N1 C1 1.333(8) . ?
N1 C2 1.386(8) . ?
N1 C8 1.487(8) . ?
N2 C1 1.358(8) . ?
N2 C7 1.397(8) . ?
N2 C15 1.469(7) . ?
N3 C18 1.347(8) . ?
N3 C19 1.391(9) . ?
N3 C25 1.491(10) . ?
N4 C18 1.344(9) . ?
N4 C24 1.391(8) . ?
N4 C32 1.475(8) . ?
N5 C35 1.364(10) . ?
N5 C36 1.404(10) . ?
N5 C42 1.466(10) . ?
N6 C35 1.350(9) . ?
N6 C41 1.371(12) . ?
N6 C49 1.460(11) . ?
N7 C52 1.367(9) . ?
N7 C53 1.403(12) . ?
N7 C59 1.449(12) . ?
N8 C52 1.326(10) . ?
N8 C58 1.399(10) . ?
N8 C66 1.474(8) . ?
N9 C70 1.327(9) . ?
N9 C74 1.334(8) . ?
N10 C77 1.329(8) . ?
N10 C81 1.341(8) . ?
N11 C69 1.334(8) . ?
N11 C17 1.473(8) . ?
N12 C75 1.335(8) . ?
N12 C68 1.451(8) . ?
N13 C76 1.331(8) . ?
N13 C34 1.467(7) . ?
N14 C82 1.336(8) . ?
N14 C51 1.447(8) . ?
C2 C7 1.384(9) . ?
C2 C3 1.390(9) . ?
C3 C4 1.361(10) . ?
C4 C5 1.408(11) . ?
C5 C6 1.384(10) . ?
C6 C7 1.399(9) . ?
C8 C9 1.535(7) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C15 C16 1.513(9) . ?
C16 C17 1.525(9) . ?
C19 C24 1.386(10) . ?
C19 C20 1.396(10) . ?
C20 C21 1.376(12) . ?
C21 C22 1.407(13) . ?
C22 C23 1.386(11) . ?
C23 C24 1.386(10) . ?
C25 C26 1.479(7) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C32 C33 1.501(10) . ?
C33 C34 1.514(9) . ?
C36 C37 1.369(14) . ?
C36 C41 1.403(13) . ?
C37 C38 1.430(15) . ?
C38 C39 1.391(18) . ?
C39 C40 1.323(17) . ?
C40 C41 1.382(12) . ?
C42 C43 1.518(10) . ?
C43 C48 1.361(13) . ?
C43 C44 1.370(14) . ?
C44 C45 1.387(15) . ?
C45 C46 1.364(19) . ?
C46 C47 1.32(2) . ?
C47 C48 1.375(14) . ?
C49 C50 1.525(10) . ?
C50 C51 1.525(10) . ?
C53 C58 1.375(12) . ?
C53 C54 1.410(12) . ?
C54 C55 1.419(17) . ?
C55 C56 1.312(17) . ?
C56 C57 1.373(12) . ?
C57 C58 1.411(13) . ?
C59 C60 1.504(11) . ?
C60 C61 1.263(16) . ?
C60 C65 1.422(14) . ?
C61 C62 1.47(2) . ?
C62 C63 1.262(19) . ?
C63 C64 1.381(17) . ?
C64 C65 1.383(14) . ?
C66 C67 1.520(9) . ?
C67 C68 1.531(9) . ?
C69 C70 1.509(9) . ?
C70 C71 1.387(10) . ?
C71 C72 1.379(11) . ?
C72 C73 1.377(11) . ?
C73 C74 1.383(9) . ?
C74 C75 1.494(9) . ?
C76 C77 1.510(8) . ?
C77 C78 1.382(8) . ?
C78 C79 1.402(10) . ?
C79 C80 1.378(11) . ?
C80 C81 1.384(9) . ?
C81 C82 1.488(10) . ?
B1 F3 1.218(14) . ?
B1 F1 1.308(18) . ?
B1 F2 1.320(14) . ?
B1 F4 1.56(2) . ?

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
C10X C9X C14X 120.0 . . ?
C10X C9X C8 115.9(5) . . ?
C14X C9X C8 123.9(5) . . ?
C9X C10X C11X 120.0 . . ?
C12X C11X C10X 120.0 . . ?
C11X C12X C13X 120.0 . . ?
C12X C13X C14X 120.0 . . ?
C13X C14X C9X 120.0 . . ?
C27X C26X C31X 120.0 . . ?
C27X C26X C25 135.8(7) . . ?
C31X C26X C25 104.2(7) . . ?
C28X C27X C26X 120.0 . . ?
C27X C28X C29X 120.0 . . ?
C30X C29X C28X 120.0 . . ?
C31X C30X C29X 120.0 . . ?
C30X C31X C26X 120.0 . . ?
Cl2 C1S Cl1 109.7(9) . . ?
C18 Au1 C1 176.7(3) . . ?
C35 Au2 C52 173.6(3) . . ?
N10 Co1 N9 176.5(2) . . ?
N10 Co1 N12 101.9(2) . . ?
N9 Co1 N12 81.6(2) . . ?
N10 Co1 N14 81.4(2) . . ?
N9 Co1 N14 98.9(2) . . ?
N12 Co1 N14 90.4(2) . . ?
N10 Co1 N13 81.7(2) . . ?
N9 Co1 N13 98.3(2) . . ?
N12 Co1 N13 88.6(2) . . ?
N14 Co1 N13 162.5(2) . . ?
N10 Co1 N11 94.9(2) . . ?
N9 Co1 N11 81.6(2) . . ?
N12 Co1 N11 163.1(2) . . ?
N14 Co1 N11 90.9(2) . . ?
N13 Co1 N11 95.1(2) . . ?
C1 N1 C2 110.8(5) . . ?
C1 N1 C8 123.2(5) . . ?
C2 N1 C8 125.9(5) . . ?
C1 N2 C7 109.2(5) . . ?
C1 N2 C15 124.9(5) . . ?
C7 N2 C15 125.7(5) . . ?
C18 N3 C19 110.5(6) . . ?
C18 N3 C25 123.0(6) . . ?
C19 N3 C25 126.0(6) . . ?
C18 N4 C24 110.8(5) . . ?
C18 N4 C32 125.0(5) . . ?
C24 N4 C32 124.2(6) . . ?
C35 N5 C36 109.9(7) . . ?
C35 N5 C42 126.0(6) . . ?
C36 N5 C42 123.6(7) . . ?
C35 N6 C41 111.4(7) . . ?
C35 N6 C49 126.1(7) . . ?
C41 N6 C49 122.4(7) . . ?
C52 N7 C53 110.3(7) . . ?
C52 N7 C59 123.7(8) . . ?
C53 N7 C59 125.8(7) . . ?
C52 N8 C58 110.7(6) . . ?
C52 N8 C66 125.6(6) . . ?
C58 N8 C66 123.6(6) . . ?
C70 N9 C74 123.1(5) . . ?
C70 N9 Co1 118.7(4) . . ?
C74 N9 Co1 118.2(4) . . ?
C77 N10 C81 123.0(5) . . ?
C77 N10 Co1 118.6(4) . . ?
C81 N10 Co1 118.1(4) . . ?
C69 N11 C17 115.2(5) . . ?
C69 N11 Co1 114.4(4) . . ?
C17 N11 Co1 128.1(4) . . ?
C75 N12 C68 118.7(5) . . ?
C75 N12 Co1 115.4(4) . . ?
C68 N12 Co1 125.3(4) . . ?
C76 N13 C34 114.0(5) . . ?
C76 N13 Co1 115.5(4) . . ?
C34 N13 Co1 128.7(4) . . ?
C82 N14 C51 117.3(5) . . ?
C82 N14 Co1 116.2(4) . . ?
C51 N14 Co1 125.1(4) . . ?
N1 C1 N2 107.3(5) . . ?
N1 C1 Au1 128.5(5) . . ?
N2 C1 Au1 124.2(5) . . ?
C7 C2 N1 106.1(5) . . ?
C7 C2 C3 121.2(6) . . ?
N1 C2 C3 132.7(6) . . ?
C4 C3 C2 117.2(6) . . ?
C3 C4 C5 121.7(6) . . ?
C6 C5 C4 122.0(6) . . ?
C5 C6 C7 115.3(7) . . ?
C2 C7 N2 106.5(5) . . ?
C2 C7 C6 122.6(6) . . ?
N2 C7 C6 130.8(6) . . ?
N1 C8 C9X 126.0(6) . . ?
N1 C8 C9 109.2(6) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 121.9(5) . . ?
C14 C9 C8 118.1(5) . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C9 120.0 . . ?
N2 C15 C16 112.1(5) . . ?
C15 C16 C17 113.4(5) . . ?
N11 C17 C16 115.4(5) . . ?
N4 C18 N3 106.5(6) . . ?
N4 C18 Au1 124.0(5) . . ?
N3 C18 Au1 129.5(5) . . ?
C24 C19 N3 106.2(6) . . ?
C24 C19 C20 121.8(7) . . ?
N3 C19 C20 131.9(7) . . ?
C21 C20 C19 116.0(8) . . ?
C20 C21 C22 122.1(7) . . ?
C23 C22 C21 121.6(7) . . ?
C24 C23 C22 116.0(7) . . ?
C23 C24 C19 122.4(6) . . ?
C23 C24 N4 131.7(6) . . ?
C19 C24 N4 106.0(6) . . ?
C26 C25 N3 121.5(8) . . ?
N3 C25 C26X 131.2(7) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 118.7(7) . . ?
C31 C26 C25 120.9(7) . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C26 120.0 . . ?
N4 C32 C33 114.0(5) . . ?
C32 C33 C34 111.9(5) . . ?
N13 C34 C33 115.8(5) . . ?
N6 C35 N5 106.4(7) . . ?
N6 C35 Au2 125.8(6) . . ?
N5 C35 Au2 127.3(5) . . ?
C37 C36 C41 123.3(9) . . ?
C37 C36 N5 131.1(9) . . ?
C41 C36 N5 105.6(8) . . ?
C36 C37 C38 113.8(11) . . ?
C39 C38 C37 122.5(12) . . ?
C40 C39 C38 121.0(10) . . ?
C39 C40 C41 119.5(11) . . ?
N6 C41 C40 133.5(10) . . ?
N6 C41 C36 106.6(7) . . ?
C40 C41 C36 119.9(11) . . ?
N5 C42 C43 113.8(6) . . ?
C48 C43 C44 118.0(9) . . ?
C48 C43 C42 122.1(9) . . ?
C44 C43 C42 119.8(8) . . ?
C43 C44 C45 119.4(12) . . ?
C46 C45 C44 120.8(13) . . ?
C47 C46 C45 119.6(11) . . ?
C46 C47 C48 120.5(12) . . ?
C43 C48 C47 121.6(12) . . ?
N6 C49 C50 112.2(7) . . ?
C51 C50 C49 110.1(6) . . ?
N14 C51 C50 115.2(6) . . ?
N8 C52 N7 106.5(7) . . ?
N8 C52 Au2 123.7(5) . . ?
N7 C52 Au2 129.8(6) . . ?
C58 C53 N7 105.4(7) . . ?
C58 C53 C54 121.3(10) . . ?
N7 C53 C54 133.3(9) . . ?
C53 C54 C55 114.3(10) . . ?
C56 C55 C54 123.6(9) . . ?
C55 C56 C57 123.2(12) . . ?
C56 C57 C58 115.8(10) . . ?
C53 C58 N8 107.1(8) . . ?
C53 C58 C57 121.7(8) . . ?
N8 C58 C57 131.1(8) . . ?
N7 C59 C60 111.8(7) . . ?
C61 C60 C65 119.5(10) . . ?
C61 C60 C59 120.8(10) . . ?
C65 C60 C59 119.5(9) . . ?
C60 C61 C62 120.0(12) . . ?
C63 C62 C61 121.8(13) . . ?
C62 C63 C64 118.3(11) . . ?
C63 C64 C65 121.1(12) . . ?
C64 C65 C60 118.1(11) . . ?
N8 C66 C67 114.0(5) . . ?
C66 C67 C68 109.9(5) . . ?
N12 C68 C67 113.8(5) . . ?
O1 C69 N11 127.2(6) . . ?
O1 C69 C70 121.2(6) . . ?
N11 C69 C70 111.6(6) . . ?
N9 C70 C71 119.9(7) . . ?
N9 C70 C69 112.6(5) . . ?
C71 C70 C69 127.4(7) . . ?
C72 C71 C70 117.8(7) . . ?
C73 C72 C71 121.4(6) . . ?
C72 C73 C74 118.2(6) . . ?
N9 C74 C73 119.5(6) . . ?
N9 C74 C75 112.3(5) . . ?
C73 C74 C75 128.1(6) . . ?
O2 C75 N12 127.7(6) . . ?
O2 C75 C74 120.8(5) . . ?
N12 C75 C74 111.4(5) . . ?
O3 C76 N13 128.3(6) . . ?
O3 C76 C77 120.4(5) . . ?
N13 C76 C77 111.3(5) . . ?
N10 C77 C78 120.3(6) . . ?
N10 C77 C76 112.8(5) . . ?
C78 C77 C76 126.9(6) . . ?
C77 C78 C79 117.8(6) . . ?
C80 C79 C78 120.6(6) . . ?
C79 C80 C81 118.8(6) . . ?
N10 C81 C80 119.5(6) . . ?
N10 C81 C82 112.5(5) . . ?
C80 C81 C82 127.9(6) . . ?
O4 C82 N14 127.9(7) . . ?
O4 C82 C81 120.9(6) . . ?
N14 C82 C81 111.1(5) . . ?
F3 B1 F1 121.3(16) . . ?
F3 B1 F2 119.2(12) . . ?
F1 B1 F2 107.2(12) . . ?
F3 B1 F4 100.9(14) . . ?
F1 B1 F4 91.6(12) . . ?
F2 B1 F4 112.6(16) . . ?

_refine_diff_density_max         6.166
_refine_diff_density_min         -2.353
_refine_diff_density_rms         0.196

_shelxl_version_number           2013-4



