# Electronic Supplementary Material (ESI) for ChemComm.
# 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_6_a
_database_code_depnum_ccdc_archive 'CCDC 1819357'
loop_
_audit_author_name
_audit_author_address
'shabana khan' 'IISER Pune'
_audit_update_record             
;
2018-01-25 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H47 Au N3 Si3, Sb F6'
_chemical_formula_sum            'C27 H47 Au F6 N3 Sb Si3'
_chemical_formula_weight         930.66

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.831(7)
_cell_length_b                   21.434(14)
_cell_length_c                   14.563(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.575(18)
_cell_angle_gamma                90
_cell_volume                     3652(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9237
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      24.78

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   0.4533
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    4.903
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Sheldrick,G.M.(2012)SADABS.Bruker AXS Inc.,Madison,Wisconsin,USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87805
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.1276
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         25.250
_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             6620
_reflns_number_gt                4974
_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-2014 (Sheldrick 2014)'
_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)+(0.0108P)²+12.2801P] 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         6620
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.005
_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
Au1 Au 0.59168(2) 0.65511(2) 0.18297(2) 0.02923(8) Uani 1 1 d . . . . .
Sb02 Sb 0.28241(4) 0.64403(2) 0.61098(3) 0.03207(11) Uani 1 1 d . . . . .
Si1 Si 0.39815(12) 0.66474(6) 0.16719(10) 0.0177(3) Uani 1 1 d . . . . .
Si3 Si 0.39139(13) 0.53057(6) 0.21846(10) 0.0229(4) Uani 1 1 d . . . . .
Si2 Si 0.16492(13) 0.60351(7) 0.17903(11) 0.0261(4) Uani 1 1 d . . . . .
N2 N 0.3453(4) 0.71246(18) 0.0664(3) 0.0196(10) Uani 1 1 d . . . . .
N3 N 0.3163(3) 0.60158(18) 0.1849(3) 0.0190(10) Uani 1 1 d . . . . .
N1 N 0.3548(3) 0.73942(18) 0.2092(3) 0.0180(10) Uani 1 1 d . . . . .
C1 C 0.3355(4) 0.7616(2) 0.1219(4) 0.0205(12) Uani 1 1 d . . . . .
C2 C 0.3073(5) 0.8272(2) 0.0896(4) 0.0229(13) Uani 1 1 d . . . . .
C3 C 0.2434(5) 0.7893(3) 0.3207(4) 0.0335(15) Uani 1 1 d . . . . .
H3A H 0.2070 0.8155 0.2715 0.050 Uiso 1 1 calc R U . . .
H3B H 0.2495 0.8115 0.3786 0.050 Uiso 1 1 calc R U . . .
H3C H 0.1987 0.7522 0.3242 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3632(5) 0.7714(2) 0.3014(4) 0.0242(13) Uani 1 1 d . . . . .
C5 C 0.1938(5) 0.8469(2) 0.0732(4) 0.0294(14) Uani 1 1 d . . . . .
H5 H 0.1356 0.8204 0.0854 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3448(5) 0.7074(3) -0.0363(4) 0.0274(13) Uani 1 1 d . . . . .
C7 C 0.4741(5) 0.5047(2) 0.1258(4) 0.0323(15) Uani 1 1 d . . . . .
H7A H 0.4225 0.4971 0.0696 0.049 Uiso 1 1 calc R U . . .
H7B H 0.5148 0.4671 0.1451 0.049 Uiso 1 1 calc R U . . .
H7C H 0.5274 0.5367 0.1152 0.049 Uiso 1 1 calc R U . . .
C8 C 0.7943(4) 0.6560(3) 0.2061(4) 0.0318(14) Uani 1 1 d . . . . .
H8 H 0.8010 0.6968 0.2280 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1002(5) 0.6788(3) 0.1328(5) 0.0375(16) Uani 1 1 d . . . . .
H9A H 0.1314 0.7125 0.1721 0.056 Uiso 1 1 calc R U . . .
H9B H 0.0188 0.6773 0.1316 0.056 Uiso 1 1 calc R U . . .
H9C H 0.1169 0.6854 0.0710 0.056 Uiso 1 1 calc R U . . .
C10 C 0.4161(5) 0.7235(3) 0.3739(4) 0.0305(14) Uani 1 1 d . . . . .
H10A H 0.3700 0.6865 0.3690 0.046 Uiso 1 1 calc R U . . .
H10B H 0.4195 0.7409 0.4350 0.046 Uiso 1 1 calc R U . . .
H10C H 0.4920 0.7133 0.3629 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4825(5) 0.5411(3) 0.3338(4) 0.0341(15) Uani 1 1 d . . . . .
H11A H 0.5344 0.5752 0.3304 0.051 Uiso 1 1 calc R U . . .
H11B H 0.5250 0.5036 0.3502 0.051 Uiso 1 1 calc R U . . .
H11C H 0.4347 0.5500 0.3800 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3342(7) 0.6375(3) -0.0569(4) 0.052(2) Uani 1 1 d . . . . .
H12A H 0.3953 0.6157 -0.0194 0.079 Uiso 1 1 calc R U . . .
H12B H 0.3386 0.6304 -0.1213 0.079 Uiso 1 1 calc R U . . .
H12C H 0.2622 0.6226 -0.0429 0.079 Uiso 1 1 calc R U . . .
C13 C 0.4405(5) 0.8295(2) 0.3060(4) 0.0327(15) Uani 1 1 d . . . . .
H13A H 0.5121 0.8185 0.2869 0.049 Uiso 1 1 calc R U . . .
H13B H 0.4538 0.8451 0.3685 0.049 Uiso 1 1 calc R U . . .
H13C H 0.4038 0.8612 0.2654 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2932(5) 0.4635(3) 0.2305(5) 0.0408(16) Uani 1 1 d . . . . .
H14A H 0.2399 0.4750 0.2712 0.061 Uiso 1 1 calc R U . . .
H14B H 0.3372 0.4282 0.2559 0.061 Uiso 1 1 calc R U . . .
H14C H 0.2523 0.4528 0.1706 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2417(5) 0.7401(3) -0.0902(4) 0.0383(16) Uani 1 1 d . . . . .
H15A H 0.1734 0.7257 -0.0687 0.057 Uiso 1 1 calc R U . . .
H15B H 0.2375 0.7309 -0.1551 0.057 Uiso 1 1 calc R U . . .
H15C H 0.2490 0.7843 -0.0809 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3939(5) 0.8669(3) 0.0727(4) 0.0361(15) Uani 1 1 d . . . . .
H16 H 0.4697 0.8540 0.0842 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0960(5) 0.5432(3) 0.0947(5) 0.0483(18) Uani 1 1 d . . . . .
H17A H 0.1406 0.5382 0.0453 0.072 Uiso 1 1 calc R U . . .
H17B H 0.0203 0.5566 0.0695 0.072 Uiso 1 1 calc R U . . .
H17C H 0.0920 0.5042 0.1263 0.072 Uiso 1 1 calc R U . . .
C18 C 0.1683(6) 0.9066(3) 0.0386(4) 0.0394(17) Uani 1 1 d . . . . .
H18 H 0.0928 0.9200 0.0273 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2545(7) 0.9455(3) 0.0212(4) 0.0449(18) Uani 1 1 d . . . . .
H19 H 0.2367 0.9851 -0.0026 0.054 Uiso 1 1 calc R U . . .
C20 C 0.7803(5) 0.6444(3) 0.1121(5) 0.0431(17) Uani 1 1 d . . . . .
H20 H 0.7748 0.6777 0.0706 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4548(5) 0.7335(3) -0.0632(5) 0.0511(19) Uani 1 1 d . . . . .
H21A H 0.4589 0.7775 -0.0506 0.077 Uiso 1 1 calc R U . . .
H21B H 0.4558 0.7265 -0.1282 0.077 Uiso 1 1 calc R U . . .
H21C H 0.5191 0.7130 -0.0278 0.077 Uiso 1 1 calc R U . . .
C22 C 0.7984(5) 0.6067(3) 0.2681(5) 0.0485(18) Uani 1 1 d . . . . .
H22 H 0.8054 0.6144 0.3315 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3664(7) 0.9268(3) 0.0382(4) 0.0481(19) Uani 1 1 d . . . . .
H23 H 0.4241 0.9540 0.0269 0.058 Uiso 1 1 calc R U . . .
C24 C 0.1273(5) 0.5921(3) 0.2976(5) 0.0449(17) Uani 1 1 d . . . . .
H24A H 0.1521 0.5515 0.3201 0.067 Uiso 1 1 calc R U . . .
H24B H 0.0460 0.5955 0.2952 0.067 Uiso 1 1 calc R U . . .
H24C H 0.1645 0.6234 0.3385 0.067 Uiso 1 1 calc R U . . .
C25 C 0.7745(6) 0.5849(4) 0.0790(6) 0.060(2) Uani 1 1 d . . . . .
H25 H 0.7659 0.5777 0.0153 0.072 Uiso 1 1 calc R U . . .
C26 C 0.7920(6) 0.5459(4) 0.2355(7) 0.067(3) Uani 1 1 d . . . . .
H26 H 0.7948 0.5124 0.2765 0.081 Uiso 1 1 calc R U . . .
C27 C 0.7812(6) 0.5357(4) 0.1396(8) 0.072(3) Uani 1 1 d . . . . .
H27 H 0.7786 0.4951 0.1168 0.087 Uiso 1 1 calc R U . . .
F1 F 0.1906(4) 0.68466(19) 0.6859(3) 0.0723(13) Uani 1 1 d . . . . .
F2 F 0.3713(4) 0.60271(19) 0.5342(3) 0.0682(12) Uani 1 1 d . . . . .
F3 F 0.3474(5) 0.5949(2) 0.7100(3) 0.0976(18) Uani 1 1 d . . . . .
F4 F 0.2139(4) 0.6923(2) 0.5124(3) 0.0913(17) Uani 1 1 d . . . . .
F5 F 0.1687(4) 0.5841(2) 0.5818(4) 0.0964(18) Uani 1 1 d . . . . .
F6 F 0.3928(4) 0.7035(2) 0.6400(5) 0.121(2) 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 Si1 2.276(2) . ?
Au1 C8 2.371(5) . ?
Au1 C20 2.605(6) . ?
Sb02 F6 1.829(4) . ?
Sb02 F3 1.858(4) . ?
Sb02 F4 1.856(4) . ?
Sb02 F5 1.863(4) . ?
Sb02 F1 1.867(4) . ?
Sb02 F2 1.868(4) . ?
Si1 N3 1.707(4) . ?
Si1 N1 1.815(4) . ?
Si1 N2 1.821(4) . ?
Si1 C1 2.268(5) . ?
Si3 N3 1.793(4) . ?
Si3 C7 1.864(6) . ?
Si3 C11 1.869(6) . ?
Si3 C14 1.873(6) . ?
Si2 N3 1.780(5) . ?
Si2 C24 1.862(7) . ?
Si2 C9 1.869(6) . ?
Si2 C17 1.882(6) . ?
N2 C1 1.342(6) . ?
N2 C6 1.500(7) . ?
N1 C1 1.343(6) . ?
N1 C4 1.499(6) . ?
C1 C2 1.504(7) . ?
C2 C16 1.383(8) . ?
C2 C5 1.394(8) . ?
C3 C4 1.534(8) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C13 1.541(7) . ?
C4 C10 1.537(7) . ?
C5 C18 1.391(7) . ?
C5 H5 0.9300 . ?
C6 C21 1.521(8) . ?
C6 C15 1.520(7) . ?
C6 C12 1.528(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C20 1.377(8) . ?
C8 C22 1.386(8) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C23 1.399(8) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.370(9) . ?
C18 H18 0.9300 . ?
C19 C23 1.370(9) . ?
C19 H19 0.9300 . ?
C20 C25 1.362(9) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C26 1.386(10) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.370(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.401(12) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?

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
Si1 Au1 C8 173.86(15) . . ?
Si1 Au1 C20 151.20(15) . . ?
C8 Au1 C20 31.70(19) . . ?
F6 Sb02 F3 91.0(3) . . ?
F6 Sb02 F4 90.2(3) . . ?
F3 Sb02 F4 178.6(3) . . ?
F6 Sb02 F5 179.3(2) . . ?
F3 Sb02 F5 89.3(3) . . ?
F4 Sb02 F5 89.5(3) . . ?
F6 Sb02 F1 89.9(2) . . ?
F3 Sb02 F1 91.2(2) . . ?
F4 Sb02 F1 88.1(2) . . ?
F5 Sb02 F1 89.5(2) . . ?
F6 Sb02 F2 91.3(2) . . ?
F3 Sb02 F2 89.5(2) . . ?
F4 Sb02 F2 91.23(19) . . ?
F5 Sb02 F2 89.3(2) . . ?
F1 Sb02 F2 178.7(2) . . ?
N3 Si1 N1 116.9(2) . . ?
N3 Si1 N2 115.7(2) . . ?
N1 Si1 N2 72.28(19) . . ?
N3 Si1 C1 127.0(2) . . ?
N1 Si1 C1 36.32(18) . . ?
N2 Si1 C1 36.28(18) . . ?
N3 Si1 Au1 119.87(15) . . ?
N1 Si1 Au1 112.13(14) . . ?
N2 Si1 Au1 110.58(15) . . ?
C1 Si1 Au1 113.11(14) . . ?
N3 Si3 C7 110.3(2) . . ?
N3 Si3 C11 109.7(2) . . ?
C7 Si3 C11 113.1(3) . . ?
N3 Si3 C14 112.8(2) . . ?
C7 Si3 C14 103.8(3) . . ?
C11 Si3 C14 106.9(3) . . ?
N3 Si2 C24 109.3(3) . . ?
N3 Si2 C9 113.1(2) . . ?
C24 Si2 C9 107.8(3) . . ?
N3 Si2 C17 110.5(3) . . ?
C24 Si2 C17 112.0(3) . . ?
C9 Si2 C17 104.1(3) . . ?
C1 N2 C6 132.1(4) . . ?
C1 N2 Si1 90.3(3) . . ?
C6 N2 Si1 135.5(3) . . ?
Si1 N3 Si2 124.3(2) . . ?
Si1 N3 Si3 116.4(2) . . ?
Si2 N3 Si3 119.1(2) . . ?
C1 N1 C4 131.7(4) . . ?
C1 N1 Si1 90.6(3) . . ?
C4 N1 Si1 136.2(3) . . ?
N1 C1 N2 105.9(4) . . ?
N1 C1 C2 128.6(5) . . ?
N2 C1 C2 125.4(5) . . ?
N1 C1 Si1 53.1(2) . . ?
N2 C1 Si1 53.4(2) . . ?
C2 C1 Si1 173.6(4) . . ?
C16 C2 C5 120.2(5) . . ?
C16 C2 C1 119.8(5) . . ?
C5 C2 C1 120.0(5) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C3 109.8(4) . . ?
N1 C4 C13 111.6(4) . . ?
C3 C4 C13 110.4(4) . . ?
N1 C4 C10 106.0(4) . . ?
C3 C4 C10 109.5(5) . . ?
C13 C4 C10 109.4(4) . . ?
C18 C5 C2 119.5(6) . . ?
C18 C5 H5 120.2 . . ?
C2 C5 H5 120.2 . . ?
N2 C6 C21 110.7(5) . . ?
N2 C6 C15 111.4(4) . . ?
C21 C6 C15 110.4(5) . . ?
N2 C6 C12 104.8(4) . . ?
C21 C6 C12 111.0(5) . . ?
C15 C6 C12 108.4(5) . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C20 C8 C22 119.8(6) . . ?
C20 C8 Au1 83.6(3) . . ?
C22 C8 Au1 91.3(4) . . ?
C20 C8 H8 120.1 . . ?
C22 C8 H8 120.1 . . ?
Au1 C8 H8 95.1 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C16 C23 119.4(6) . . ?
C2 C16 H16 120.3 . . ?
C23 C16 H16 120.3 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C5 119.9(6) . . ?
C19 C18 H18 120.0 . . ?
C5 C18 H18 120.0 . . ?
C18 C19 C23 121.0(6) . . ?
C18 C19 H19 119.5 . . ?
C23 C19 H19 119.5 . . ?
C25 C20 C8 120.9(7) . . ?
C25 C20 Au1 102.8(4) . . ?
C8 C20 Au1 64.7(3) . . ?
C25 C20 H20 119.5 . . ?
C8 C20 H20 119.5 . . ?
Au1 C20 H20 102.0 . . ?
C6 C21 H21A 109.5 . . ?
C6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 C22 C8 120.0(7) . . ?
C26 C22 H22 120.0 . . ?
C8 C22 H22 120.0 . . ?
C19 C23 C16 119.9(6) . . ?
C19 C23 H23 120.0 . . ?
C16 C23 H23 120.0 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C27 119.9(8) . . ?
C20 C25 H25 120.1 . . ?
C27 C25 H25 120.1 . . ?
C22 C26 C27 118.7(8) . . ?
C22 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C25 C27 C26 120.7(7) . . ?
C25 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?

_refine_diff_density_max         0.946
_refine_diff_density_min         -0.912
_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/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_mo_NP_Ge_AuCl_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1990445'
loop_
_audit_author_name
_audit_author_address
'Nasrina Parvin'
;IISER Pune
India
;
_audit_update_record             
;
2020-03-14 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H39 Au Cl Ge N3 Si2'
_chemical_formula_sum            'C21 H39 Au Cl Ge N3 Si2'
_chemical_formula_weight         694.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
Si Si 0.0817 0.0704 '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                   8.9235(5)
_cell_length_b                   18.5223(13)
_cell_length_c                   17.8450(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.332(2)
_cell_angle_gamma                90
_cell_volume                     2892.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9646
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   0.5356
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.294
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Sheldrick, G. M. (2012) SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81573
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.199
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5233
_reflns_number_gt                4144
_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-2014 (Sheldrick 2014)'
_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)+(0.0303P)²+2.2871P] 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         5233
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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
Au1 Au 0.60148(2) 0.74640(2) 0.77049(2) 0.03534(7) Uani 1 1 d . . . . .
Ge1 Ge 0.40475(5) 0.69678(2) 0.68003(2) 0.03268(12) Uani 1 1 d . . . . .
Cl1 Cl 0.79514(12) 0.79662(7) 0.86049(6) 0.0471(3) Uani 1 1 d . . . . .
Si2 Si 0.21260(15) 0.55820(8) 0.61152(8) 0.0480(3) Uani 1 1 d . . . . .
Si1 Si 0.47906(17) 0.54936(8) 0.74813(8) 0.0530(4) Uani 1 1 d . . . . .
N3 N 0.3869(4) 0.73701(19) 0.5782(2) 0.0379(9) Uani 1 1 d . . . . .
N1 N 0.3568(4) 0.60050(19) 0.6785(2) 0.0402(9) Uani 1 1 d . . . . .
N2 N 0.2259(4) 0.75822(18) 0.6508(2) 0.0352(9) Uani 1 1 d . . . . .
C1 C 0.2700(5) 0.7791(2) 0.5873(2) 0.0363(10) Uani 1 1 d . . . . .
C2 C 0.2021(5) 0.8378(3) 0.5345(2) 0.0436(11) Uani 1 1 d . . . . .
C8 C 0.4901(6) 0.7389(3) 0.5226(3) 0.0476(12) Uani 1 1 d . . . . .
C7 C 0.0834(6) 0.8215(3) 0.4733(3) 0.0604(15) Uani 1 1 d . . . . .
H7 H 0.0453 0.7747 0.4663 0.072 Uiso 1 1 calc R U . . .
C3 C 0.2577(6) 0.9073(3) 0.5435(3) 0.0604(14) Uani 1 1 d . . . . .
H3 H 0.3373 0.9184 0.5839 0.072 Uiso 1 1 calc R U . . .
C10 C 0.5769(6) 0.8100(3) 0.5276(3) 0.0685(17) Uani 1 1 d . . . . .
H10A H 0.6191 0.8207 0.5801 0.103 Uiso 1 1 calc R U . . .
H10B H 0.5084 0.8479 0.5062 0.103 Uiso 1 1 calc R U . . .
H10C H 0.6580 0.8062 0.4995 0.103 Uiso 1 1 calc R U . . .
C12 C 0.1131(5) 0.7879(3) 0.6943(3) 0.0446(12) Uani 1 1 d . . . . .
C9 C 0.4010(7) 0.7256(4) 0.4423(3) 0.088(2) Uani 1 1 d . . . . .
H9A H 0.3384 0.7669 0.4253 0.132 Uiso 1 1 calc R U . . .
H9B H 0.3373 0.6838 0.4422 0.132 Uiso 1 1 calc R U . . .
H9C H 0.4709 0.7177 0.4085 0.132 Uiso 1 1 calc R U . . .
C4 C 0.1961(8) 0.9601(3) 0.4931(4) 0.0818(19) Uani 1 1 d . . . . .
H4 H 0.2322 1.0072 0.5000 0.098 Uiso 1 1 calc R U . . .
C18 C 0.0961(6) 0.6216(3) 0.5427(3) 0.0726(17) Uani 1 1 d . . . . .
H18A H 0.1611 0.6461 0.5140 0.109 Uiso 1 1 calc R U . . .
H18B H 0.0480 0.6563 0.5702 0.109 Uiso 1 1 calc R U . . .
H18C H 0.0193 0.5950 0.5085 0.109 Uiso 1 1 calc R U . . .
C6 C 0.0240(7) 0.8756(4) 0.4235(3) 0.0784(19) Uani 1 1 d . . . . .
H6 H -0.0564 0.8654 0.3832 0.094 Uiso 1 1 calc R U . . .
C5 C 0.0806(8) 0.9435(4) 0.4322(4) 0.087(2) Uani 1 1 d . . . . .
H5 H 0.0415 0.9791 0.3970 0.105 Uiso 1 1 calc R U . . .
C11 C 0.6029(6) 0.6772(3) 0.5465(3) 0.0702(17) Uani 1 1 d . . . . .
H11A H 0.5480 0.6325 0.5447 0.105 Uiso 1 1 calc R U . . .
H11B H 0.6582 0.6855 0.5976 0.105 Uiso 1 1 calc R U . . .
H11C H 0.6733 0.6749 0.5123 0.105 Uiso 1 1 calc R U . . .
C15 C 0.0924(8) 0.7292(4) 0.7505(4) 0.087(2) Uani 1 1 d . . . . .
H15A H 0.1906 0.7143 0.7785 0.131 Uiso 1 1 calc R U . . .
H15B H 0.0411 0.6887 0.7233 0.131 Uiso 1 1 calc R U . . .
H15C H 0.0324 0.7475 0.7854 0.131 Uiso 1 1 calc R U . . .
C20 C 0.4715(9) 0.5823(4) 0.8460(3) 0.097(2) Uani 1 1 d . . . . .
H20A H 0.3670 0.5847 0.8519 0.146 Uiso 1 1 calc R U . . .
H20B H 0.5166 0.6295 0.8532 0.146 Uiso 1 1 calc R U . . .
H20C H 0.5271 0.5497 0.8832 0.146 Uiso 1 1 calc R U . . .
C17 C 0.0753(6) 0.5115(3) 0.6609(4) 0.0796(18) Uani 1 1 d . . . . .
H17A H 0.0520 0.5421 0.7006 0.119 Uiso 1 1 calc R U . . .
H17B H 0.1197 0.4673 0.6829 0.119 Uiso 1 1 calc R U . . .
H17C H -0.0169 0.5011 0.6248 0.119 Uiso 1 1 calc R U . . .
C19 C 0.4260(8) 0.4525(3) 0.7480(4) 0.104(3) Uani 1 1 d . . . . .
H19A H 0.4230 0.4326 0.6980 0.155 Uiso 1 1 calc R U . . .
H19B H 0.3272 0.4478 0.7612 0.155 Uiso 1 1 calc R U . . .
H19C H 0.5003 0.4270 0.7847 0.155 Uiso 1 1 calc R U . . .
C16 C 0.3001(6) 0.4937(3) 0.5532(3) 0.0739(17) Uani 1 1 d . . . . .
H16A H 0.3617 0.4596 0.5861 0.111 Uiso 1 1 calc R U . . .
H16B H 0.3629 0.5196 0.5244 0.111 Uiso 1 1 calc R U . . .
H16C H 0.2210 0.4686 0.5188 0.111 Uiso 1 1 calc R U . . .
C14 C 0.1802(7) 0.8545(4) 0.7384(4) 0.095(2) Uani 1 1 d . . . . .
H14A H 0.1879 0.8928 0.7032 0.143 Uiso 1 1 calc R U . . .
H14B H 0.2800 0.8433 0.7673 0.143 Uiso 1 1 calc R U . . .
H14C H 0.1152 0.8693 0.7725 0.143 Uiso 1 1 calc R U . . .
C21 C 0.6788(6) 0.5540(4) 0.7324(4) 0.091(2) Uani 1 1 d . . . . .
H21A H 0.7123 0.6034 0.7354 0.137 Uiso 1 1 calc R U . . .
H21B H 0.6830 0.5349 0.6829 0.137 Uiso 1 1 calc R U . . .
H21C H 0.7442 0.5262 0.7709 0.137 Uiso 1 1 calc R U . . .
C13 C -0.0357(6) 0.8067(5) 0.6439(4) 0.099(2) Uani 1 1 d . . . . .
H13A H -0.0735 0.7658 0.6129 0.148 Uiso 1 1 calc R U . . .
H13B H -0.0214 0.8465 0.6116 0.148 Uiso 1 1 calc R U . . .
H13C H -0.1081 0.8199 0.6749 0.148 Uiso 1 1 calc R U . . .


_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 Cl1 2.3109(11) . ?
Au1 Ge1 2.3278(5) . ?
Ge1 N1 1.833(4) . ?
Ge1 N3 1.941(4) . ?
Ge1 N2 1.947(3) . ?
Ge1 C1 2.394(4) . ?
Si2 N1 1.759(4) . ?
Si2 C16 1.855(5) . ?
Si2 C17 1.857(6) . ?
Si2 C18 1.861(6) . ?
Si1 N1 1.761(4) . ?
Si1 C19 1.856(6) . ?
Si1 C21 1.860(6) . ?
Si1 C20 1.863(6) . ?
N3 C1 1.338(6) . ?
N3 C8 1.481(6) . ?
N2 C1 1.329(5) . ?
N2 C12 1.491(5) . ?
C1 C2 1.487(6) . ?
C2 C3 1.378(7) . ?
C2 C7 1.397(6) . ?
C8 C9 1.517(7) . ?
C8 C10 1.520(7) . ?
C8 C11 1.527(7) . ?
C7 C6 1.375(7) . ?
C7 H7 0.9300 . ?
C3 C4 1.369(7) . ?
C3 H3 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 C13 1.491(7) . ?
C12 C15 1.514(8) . ?
C12 C14 1.521(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C4 C5 1.377(9) . ?
C4 H4 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C6 C5 1.353(9) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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
Cl1 Au1 Ge1 179.41(3) . . ?
N1 Ge1 N3 112.54(15) . . ?
N1 Ge1 N2 112.84(15) . . ?
N3 Ge1 N2 67.20(15) . . ?
N1 Ge1 Au1 122.46(11) . . ?
N3 Ge1 Au1 114.17(11) . . ?
N2 Ge1 Au1 114.96(10) . . ?
N1 Ge1 C1 121.69(15) . . ?
N3 Ge1 C1 33.95(15) . . ?
N2 Ge1 C1 33.69(14) . . ?
Au1 Ge1 C1 115.85(10) . . ?
N1 Si2 C16 109.6(2) . . ?
N1 Si2 C17 110.4(2) . . ?
C16 Si2 C17 110.9(3) . . ?
N1 Si2 C18 114.0(2) . . ?
C16 Si2 C18 106.1(3) . . ?
C17 Si2 C18 105.7(3) . . ?
N1 Si1 C19 113.4(3) . . ?
N1 Si1 C21 110.4(3) . . ?
C19 Si1 C21 107.3(3) . . ?
N1 Si1 C20 110.7(2) . . ?
C19 Si1 C20 105.2(3) . . ?
C21 Si1 C20 109.8(3) . . ?
C1 N3 C8 132.0(4) . . ?
C1 N3 Ge1 92.0(3) . . ?
C8 N3 Ge1 133.5(3) . . ?
Si2 N1 Si1 120.6(2) . . ?
Si2 N1 Ge1 125.5(2) . . ?
Si1 N1 Ge1 113.72(19) . . ?
C1 N2 C12 132.8(4) . . ?
C1 N2 Ge1 92.0(3) . . ?
C12 N2 Ge1 132.7(3) . . ?
N2 C1 N3 107.5(4) . . ?
N2 C1 C2 127.0(4) . . ?
N3 C1 C2 125.5(4) . . ?
N2 C1 Ge1 54.3(2) . . ?
N3 C1 Ge1 54.1(2) . . ?
C2 C1 Ge1 172.1(3) . . ?
C3 C2 C7 119.6(5) . . ?
C3 C2 C1 121.1(4) . . ?
C7 C2 C1 119.2(4) . . ?
N3 C8 C9 110.5(4) . . ?
N3 C8 C10 111.0(4) . . ?
C9 C8 C10 111.2(5) . . ?
N3 C8 C11 104.9(4) . . ?
C9 C8 C11 109.6(5) . . ?
C10 C8 C11 109.4(5) . . ?
C6 C7 C2 119.0(5) . . ?
C6 C7 H7 120.5 . . ?
C2 C7 H7 120.5 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C12 N2 112.6(4) . . ?
C13 C12 C15 110.9(5) . . ?
N2 C12 C15 105.2(4) . . ?
C13 C12 C14 109.6(5) . . ?
N2 C12 C14 109.3(4) . . ?
C15 C12 C14 109.0(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C6 C7 121.0(6) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_Q1_a
_database_code_depnum_ccdc_archive 'CCDC 1954430'
loop_
_audit_author_name
_audit_author_address
'Nasrina Parvin'
;IISER Pune
India
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H42 Au F6 N2 Sb'
_chemical_formula_sum            'C33 H42 Au F6 N2 Sb'
_chemical_formula_weight         899.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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                   13.4432(9)
_cell_length_b                   14.6762(9)
_cell_length_c                   17.3789(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.2060(10)
_cell_angle_gamma                90
_cell_volume                     3374.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9212
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_F_000             1752
_exptl_transmission_factor_min   0.4679
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    5.201
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Sheldrick, G. M. (2012) SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108354
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         25.250
_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             6111
_reflns_number_gt                5485
_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-2014 (Sheldrick 2014)'
_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)+(0.0065P)²+10.2307P] 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         6111
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0420
_refine_ls_wR_factor_gt          0.0401
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Au1 Au 0.75279(2) 0.76894(2) 0.72623(2) 0.02198(4) Uani 1 1 d . . . . .
Sb1 Sb 0.76533(2) 0.30451(2) 0.59492(2) 0.02576(6) Uani 1 1 d . . . . .
N2 N 0.76255(18) 0.89432(17) 0.59280(14) 0.0161(5) Uani 1 1 d . . . . .
F5 F 0.76104(18) 0.35251(17) 0.69372(12) 0.0465(6) Uani 1 1 d . . . . .
N1 N 0.67581(18) 0.95667(17) 0.67152(14) 0.0161(5) Uani 1 1 d . . . . .
F3 F 0.84703(18) 0.20844(18) 0.63906(17) 0.0606(7) Uani 1 1 d . . . . .
C1 C 0.7279(2) 0.8806(2) 0.66054(17) 0.0160(6) Uani 1 1 d . . . . .
F6 F 0.6820(2) 0.40047(17) 0.55192(14) 0.0604(7) Uani 1 1 d . . . . .
F4 F 0.65174(17) 0.23472(17) 0.6020(2) 0.0666(8) Uani 1 1 d . . . . .
F2 F 0.7687(3) 0.2577(2) 0.49662(16) 0.0846(10) Uani 1 1 d . . . . .
C00B C 0.7550(2) 0.7561(2) 0.51402(18) 0.0239(7) Uani 1 1 d . . . . .
C00C C 0.8063(3) 0.6862(3) 0.4837(2) 0.0315(8) Uani 1 1 d . . . . .
H00C H 0.7699 0.6387 0.4566 0.038 Uiso 1 1 calc R U . . .
F1 F 0.8795(2) 0.3739(2) 0.5892(2) 0.0806(10) Uani 1 1 d . . . . .
C00E C 0.8141(2) 0.8247(2) 0.55585(17) 0.0184(6) Uani 1 1 d . . . . .
C00F C 0.7320(2) 0.9789(2) 0.56230(19) 0.0216(7) Uani 1 1 d . . . . .
H00F H 0.7463 1.0042 0.5164 0.026 Uiso 1 1 calc R U . . .
C00G C 0.6394(2) 0.7577(3) 0.4984(2) 0.0283(8) Uani 1 1 d . . . . .
H00G H 0.6178 0.8098 0.5266 0.034 Uiso 1 1 calc R U . . .
C00H C 0.9199(2) 0.8273(2) 0.56573(18) 0.0206(7) Uani 1 1 d . . . . .
C3 C 0.8145(2) 0.6599(2) 0.8167(2) 0.0285(8) Uani 1 1 d . . . . .
H3 H 0.7928 0.6887 0.8584 0.034 Uiso 1 1 calc R U . . .
C00J C 0.5292(2) 0.9332(2) 0.73492(18) 0.0197(7) Uani 1 1 d . . . . .
C00K C 0.6261(3) 1.0330(2) 0.86435(19) 0.0250(7) Uani 1 1 d . . . . .
H00K H 0.6573 1.0659 0.9077 0.030 Uiso 1 1 calc R U . . .
C00L C 0.6256(2) 0.9708(2) 0.73790(17) 0.0173(6) Uani 1 1 d . . . . .
C00M C 0.6777(2) 1.0178(2) 0.61173(19) 0.0223(7) Uani 1 1 d . . . . .
H00M H 0.6473 1.0749 0.6064 0.027 Uiso 1 1 calc R U . . .
C00N C 0.7822(2) 1.0592(2) 0.80399(19) 0.0227(7) Uani 1 1 d . . . . .
H00N H 0.8019 1.0474 0.7532 0.027 Uiso 1 1 calc R U . . .
C00O C 0.9816(2) 0.9013(2) 0.6133(2) 0.0257(7) Uani 1 1 d . . . . .
H00O H 0.9401 0.9565 0.6101 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7780(3) 0.5714(2) 0.7010(2) 0.0382(9) Uani 1 1 d . . . . .
H5 H 0.7318 0.5396 0.6646 0.046 Uiso 1 1 calc R U . . .
C00Q C 0.4830(2) 0.9474(2) 0.79970(19) 0.0239(7) Uani 1 1 d . . . . .
H00Q H 0.4192 0.9232 0.8002 0.029 Uiso 1 1 calc R U . . .
C00R C 0.5308(2) 0.9969(2) 0.86323(19) 0.0256(7) Uani 1 1 d . . . . .
H00R H 0.4985 1.0061 0.9057 0.031 Uiso 1 1 calc R U . . .
C00S C 0.6760(2) 1.0207(2) 0.80132(18) 0.0199(7) Uani 1 1 d . . . . .
C00T C 0.9664(2) 0.7561(2) 0.53265(19) 0.0269(8) Uani 1 1 d . . . . .
H00T H 1.0364 0.7557 0.5373 0.032 Uiso 1 1 calc R U . . .
C00U C 0.9105(3) 0.6863(3) 0.4930(2) 0.0315(8) Uani 1 1 d . . . . .
H00U H 0.9434 0.6388 0.4724 0.038 Uiso 1 1 calc R U . . .
C6 C 0.8775(3) 0.5754(3) 0.6938(2) 0.0404(10) Uani 1 1 d . . . . .
H6 H 0.8989 0.5474 0.6516 0.048 Uiso 1 1 calc R U . . .
C8 C 0.9181(3) 0.6644(3) 0.8115(2) 0.0339(8) Uani 1 1 d . . . . .
H8 H 0.9641 0.6952 0.8487 0.041 Uiso 1 1 calc R U . . .
C00X C 0.5993(3) 0.7717(3) 0.4113(2) 0.0420(10) Uani 1 1 d . . . . .
H00A H 0.6244 0.8283 0.3947 0.063 Uiso 1 1 calc R U . . .
H00B H 0.5268 0.7732 0.4024 0.063 Uiso 1 1 calc R U . . .
H00D H 0.6216 0.7225 0.3822 0.063 Uiso 1 1 calc R U . . .
C00Y C 0.4759(2) 0.8769(2) 0.6663(2) 0.0252(7) Uani 1 1 d . . . . .
H00Y H 0.5164 0.8791 0.6247 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7461(3) 0.6159(2) 0.7639(2) 0.0376(9) Uani 1 1 d . . . . .
H4 H 0.6784 0.6149 0.7690 0.045 Uiso 1 1 calc R U . . .
C010 C 0.5948(3) 0.6719(3) 0.5284(2) 0.0394(10) Uani 1 1 d . . . . .
H01A H 0.6181 0.6193 0.5039 0.059 Uiso 1 1 calc R U . . .
H01B H 0.5224 0.6747 0.5161 0.059 Uiso 1 1 calc R U . . .
H01C H 0.6159 0.6677 0.5840 0.059 Uiso 1 1 calc R U . . .
C011 C 0.7847(3) 1.1616(3) 0.8171(3) 0.0417(10) Uani 1 1 d . . . . .
H01D H 0.7371 1.1905 0.7768 0.063 Uiso 1 1 calc R U . . .
H01E H 0.8514 1.1842 0.8156 0.063 Uiso 1 1 calc R U . . .
H01F H 0.7673 1.1749 0.8672 0.063 Uiso 1 1 calc R U . . .
C012 C 1.0788(3) 0.9243(3) 0.5826(3) 0.0492(11) Uani 1 1 d . . . . .
H01G H 1.1247 0.8738 0.5920 0.074 Uiso 1 1 calc R U . . .
H01H H 1.1096 0.9773 0.6092 0.074 Uiso 1 1 calc R U . . .
H01I H 1.0627 0.9362 0.5275 0.074 Uiso 1 1 calc R U . . .
C013 C 1.0066(3) 0.8726(3) 0.6991(2) 0.0393(9) Uani 1 1 d . . . . .
H01J H 0.9451 0.8633 0.7188 0.059 Uiso 1 1 calc R U . . .
H01K H 1.0457 0.9195 0.7289 0.059 Uiso 1 1 calc R U . . .
H01L H 1.0448 0.8170 0.7034 0.059 Uiso 1 1 calc R U . . .
C014 C 0.3708(3) 0.9154(3) 0.6339(2) 0.0422(10) Uani 1 1 d . . . . .
H01M H 0.3289 0.9111 0.6732 0.063 Uiso 1 1 calc R U . . .
H01N H 0.3408 0.8810 0.5887 0.063 Uiso 1 1 calc R U . . .
H01O H 0.3767 0.9780 0.6196 0.063 Uiso 1 1 calc R U . . .
C7 C 0.9477(3) 0.6219(3) 0.7501(3) 0.0402(10) Uani 1 1 d . . . . .
H7 H 1.0154 0.6234 0.7450 0.048 Uiso 1 1 calc R U . . .
C016 C 0.4667(3) 0.7777(3) 0.6903(2) 0.0395(9) Uani 1 1 d . . . . .
H01P H 0.5328 0.7537 0.7101 0.059 Uiso 1 1 calc R U . . .
H01Q H 0.4359 0.7427 0.6457 0.059 Uiso 1 1 calc R U . . .
H01R H 0.4258 0.7742 0.7302 0.059 Uiso 1 1 calc R U . . .
C017 C 0.8573(3) 1.0102(3) 0.8664(2) 0.0464(11) Uani 1 1 d . . . . .
H01S H 0.8390 1.0201 0.9167 0.070 Uiso 1 1 calc R U . . .
H01T H 0.9240 1.0336 0.8665 0.070 Uiso 1 1 calc R U . . .
H01U H 0.8560 0.9461 0.8553 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.991(3) . ?
Au1 C3 2.293(3) . ?
Au1 C4 2.345(3) . ?
Sb1 F2 1.849(3) . ?
Sb1 F1 1.858(2) . ?
Sb1 F4 1.861(2) . ?
Sb1 F5 1.866(2) . ?
Sb1 F3 1.867(2) . ?
Sb1 F6 1.871(2) . ?
N2 C1 1.356(4) . ?
N2 C00F 1.383(4) . ?
N2 C00E 1.447(4) . ?
N1 C1 1.350(4) . ?
N1 C00M 1.376(4) . ?
N1 C00L 1.451(4) . ?
C00B C00C 1.391(5) . ?
C00B C00E 1.404(4) . ?
C00B C00G 1.529(4) . ?
C00C C00U 1.381(5) . ?
C00C H00C 0.9300 . ?
C00E C00H 1.402(4) . ?
C00F C00M 1.349(4) . ?
C00F H00F 0.9300 . ?
C00G C00X 1.528(5) . ?
C00G C010 1.525(5) . ?
C00G H00G 0.9800 . ?
C00H C00T 1.393(5) . ?
C00H C00O 1.519(4) . ?
C3 C4 1.343(5) . ?
C3 C8 1.412(5) . ?
C3 H3 0.9300 . ?
C00J C00Q 1.394(4) . ?
C00J C00L 1.402(4) . ?
C00J C00Y 1.521(4) . ?
C00K C00R 1.383(5) . ?
C00K C00S 1.394(4) . ?
C00K H00K 0.9300 . ?
C00L C00S 1.394(4) . ?
C00M H00M 0.9300 . ?
C00N C011 1.520(5) . ?
C00N C017 1.525(5) . ?
C00N C00S 1.528(4) . ?
C00N H00N 0.9800 . ?
C00O C013 1.527(5) . ?
C00O C012 1.533(5) . ?
C00O H00O 0.9800 . ?
C5 C6 1.367(5) . ?
C5 C4 1.404(6) . ?
C5 H5 0.9300 . ?
C00Q C00R 1.381(5) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00T C00U 1.381(5) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C6 C7 1.409(6) . ?
C6 H6 0.9300 . ?
C8 C7 1.355(5) . ?
C8 H8 0.9300 . ?
C00X H00A 0.9600 . ?
C00X H00B 0.9600 . ?
C00X H00D 0.9600 . ?
C00Y C016 1.526(5) . ?
C00Y C014 1.533(5) . ?
C00Y H00Y 0.9800 . ?
C4 H4 0.9300 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H01G 0.9600 . ?
C012 H01H 0.9600 . ?
C012 H01I 0.9600 . ?
C013 H01J 0.9600 . ?
C013 H01K 0.9600 . ?
C013 H01L 0.9600 . ?
C014 H01M 0.9600 . ?
C014 H01N 0.9600 . ?
C014 H01O 0.9600 . ?
C7 H7 0.9300 . ?
C016 H01P 0.9600 . ?
C016 H01Q 0.9600 . ?
C016 H01R 0.9600 . ?
C017 H01S 0.9600 . ?
C017 H01T 0.9600 . ?
C017 H01U 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
C1 Au1 C3 166.16(12) . . ?
C1 Au1 C4 159.57(13) . . ?
C3 Au1 C4 33.65(13) . . ?
F2 Sb1 F1 89.94(15) . . ?
F2 Sb1 F4 90.60(15) . . ?
F1 Sb1 F4 179.27(15) . . ?
F2 Sb1 F5 179.48(14) . . ?
F1 Sb1 F5 90.16(13) . . ?
F4 Sb1 F5 89.30(13) . . ?
F2 Sb1 F3 89.43(14) . . ?
F1 Sb1 F3 90.25(14) . . ?
F4 Sb1 F3 89.26(12) . . ?
F5 Sb1 F3 91.08(11) . . ?
F2 Sb1 F6 91.25(13) . . ?
F1 Sb1 F6 90.47(14) . . ?
F4 Sb1 F6 90.00(12) . . ?
F5 Sb1 F6 88.24(11) . . ?
F3 Sb1 F6 179.01(12) . . ?
C1 N2 C00F 110.0(2) . . ?
C1 N2 C00E 123.1(3) . . ?
C00F N2 C00E 126.6(3) . . ?
C1 N1 C00M 110.7(2) . . ?
C1 N1 C00L 123.8(2) . . ?
C00M N1 C00L 125.5(3) . . ?
N1 C1 N2 105.4(3) . . ?
N1 C1 Au1 129.7(2) . . ?
N2 C1 Au1 124.9(2) . . ?
C00C C00B C00E 116.8(3) . . ?
C00C C00B C00G 120.0(3) . . ?
C00E C00B C00G 123.1(3) . . ?
C00U C00C C00B 121.1(3) . . ?
C00U C00C H00C 119.5 . . ?
C00B C00C H00C 119.5 . . ?
C00H C00E C00B 123.5(3) . . ?
C00H C00E N2 118.8(3) . . ?
C00B C00E N2 117.7(3) . . ?
C00M C00F N2 107.0(3) . . ?
C00M C00F H00F 126.5 . . ?
N2 C00F H00F 126.5 . . ?
C00X C00G C010 111.0(3) . . ?
C00X C00G C00B 110.3(3) . . ?
C010 C00G C00B 112.1(3) . . ?
C00X C00G H00G 107.8 . . ?
C010 C00G H00G 107.8 . . ?
C00B C00G H00G 107.8 . . ?
C00T C00H C00E 116.7(3) . . ?
C00T C00H C00O 121.2(3) . . ?
C00E C00H C00O 122.0(3) . . ?
C4 C3 C8 122.7(4) . . ?
C4 C3 Au1 75.3(2) . . ?
C8 C3 Au1 99.5(2) . . ?
C4 C3 H3 118.6 . . ?
C8 C3 H3 118.6 . . ?
Au1 C3 H3 95.3 . . ?
C00Q C00J C00L 116.9(3) . . ?
C00Q C00J C00Y 120.0(3) . . ?
C00L C00J C00Y 123.1(3) . . ?
C00R C00K C00S 120.8(3) . . ?
C00R C00K H00K 119.6 . . ?
C00S C00K H00K 119.6 . . ?
C00S C00L C00J 123.5(3) . . ?
C00S C00L N1 118.3(3) . . ?
C00J C00L N1 118.1(3) . . ?
C00F C00M N1 106.8(3) . . ?
C00F C00M H00M 126.6 . . ?
N1 C00M H00M 126.6 . . ?
C011 C00N C017 111.4(3) . . ?
C011 C00N C00S 111.5(3) . . ?
C017 C00N C00S 110.1(3) . . ?
C011 C00N H00N 107.9 . . ?
C017 C00N H00N 107.9 . . ?
C00S C00N H00N 107.9 . . ?
C00H C00O C013 109.8(3) . . ?
C00H C00O C012 112.6(3) . . ?
C013 C00O C012 110.3(3) . . ?
C00H C00O H00O 108.0 . . ?
C013 C00O H00O 108.0 . . ?
C012 C00O H00O 108.0 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C00R C00Q C00J 121.0(3) . . ?
C00R C00Q H00Q 119.5 . . ?
C00J C00Q H00Q 119.5 . . ?
C00Q C00R C00K 120.7(3) . . ?
C00Q C00R H00R 119.6 . . ?
C00K C00R H00R 119.6 . . ?
C00L C00S C00K 117.1(3) . . ?
C00L C00S C00N 122.6(3) . . ?
C00K C00S C00N 120.3(3) . . ?
C00U C00T C00H 121.2(3) . . ?
C00U C00T H00T 119.4 . . ?
C00H C00T H00T 119.4 . . ?
C00C C00U C00T 120.6(3) . . ?
C00C C00U H00U 119.7 . . ?
C00T C00U H00U 119.7 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C7 C8 C3 117.4(4) . . ?
C7 C8 H8 121.3 . . ?
C3 C8 H8 121.3 . . ?
C00G C00X H00A 109.5 . . ?
C00G C00X H00B 109.5 . . ?
H00A C00X H00B 109.5 . . ?
C00G C00X H00D 109.5 . . ?
H00A C00X H00D 109.5 . . ?
H00B C00X H00D 109.5 . . ?
C016 C00Y C00J 110.7(3) . . ?
C016 C00Y C014 109.7(3) . . ?
C00J C00Y C014 111.3(3) . . ?
C016 C00Y H00Y 108.3 . . ?
C00J C00Y H00Y 108.3 . . ?
C014 C00Y H00Y 108.3 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 Au1 71.0(2) . . ?
C5 C4 Au1 101.3(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
Au1 C4 H4 97.3 . . ?
C00G C010 H01A 109.5 . . ?
C00G C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00G C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00N C011 H01D 109.5 . . ?
C00N C011 H01E 109.5 . . ?
H01D C011 H01E 109.5 . . ?
C00N C011 H01F 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00O C012 H01G 109.5 . . ?
C00O C012 H01H 109.5 . . ?
H01G C012 H01H 109.5 . . ?
C00O C012 H01I 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C00O C013 H01J 109.5 . . ?
C00O C013 H01K 109.5 . . ?
H01J C013 H01K 109.5 . . ?
C00O C013 H01L 109.5 . . ?
H01J C013 H01L 109.5 . . ?
H01K C013 H01L 109.5 . . ?
C00Y C014 H01M 109.5 . . ?
C00Y C014 H01N 109.5 . . ?
H01M C014 H01N 109.5 . . ?
C00Y C014 H01O 109.5 . . ?
H01M C014 H01O 109.5 . . ?
H01N C014 H01O 109.5 . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C00Y C016 H01P 109.5 . . ?
C00Y C016 H01Q 109.5 . . ?
H01P C016 H01Q 109.5 . . ?
C00Y C016 H01R 109.5 . . ?
H01P C016 H01R 109.5 . . ?
H01Q C016 H01R 109.5 . . ?
C00N C017 H01S 109.5 . . ?
C00N C017 H01T 109.5 . . ?
H01S C017 H01T 109.5 . . ?
C00N C017 H01U 109.5 . . ?
H01S C017 H01U 109.5 . . ?
H01T C017 H01U 109.5 . . ?

_refine_diff_density_max         2.132
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_mo_NP_398_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1990449'
loop_
_audit_author_name
_audit_author_address
'Nasrina Parvin'
;IISER Pune
India
;
_audit_update_record             
;
2020-03-14 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H75 Co O4 P'
_chemical_formula_sum            'C55 H75 Co O4 P'
_chemical_formula_weight         890.05

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'
Co Co 0.3494 0.9721 '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'
P P 0.1023 0.0942 '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                   12.132(3)
_cell_length_b                   13.703(5)
_cell_length_c                   17.467(6)
_cell_angle_alpha                112.033(7)
_cell_angle_beta                 104.987(7)
_cell_angle_gamma                92.737(8)
_cell_volume                     2565.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2857
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      20.89

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             958
_exptl_transmission_factor_min   0.5430
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.408
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Sheldrick, G. M. (2012) SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19606
_diffrn_reflns_av_unetI/netI     0.3101
_diffrn_reflns_av_R_equivalents  0.1786
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.919
_reflns_number_total             8546
_reflns_number_gt                3619
_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-2014 (Sheldrick 2014)'
_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)+(0.1177P)²+8.3938P] 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         8546
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2596
_refine_ls_R_factor_gt           0.1149
_refine_ls_wR_factor_ref         0.3260
_refine_ls_wR_factor_gt          0.2600
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_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
Co01 Co 0.54843(11) 0.70122(10) 0.13172(9) 0.0284(4) Uani 1 1 d . . . . .
P002 P 0.5510(2) 0.72333(19) 0.25607(16) 0.0233(6) Uani 1 1 d . . . . .
O003 O 0.5882(5) 0.8430(4) 0.3340(4) 0.0220(15) Uani 1 1 d . . . . .
O004 O 0.4354(5) 0.7041(5) 0.2813(4) 0.0267(16) Uani 1 1 d . . . . .
O005 O 0.6369(5) 0.6543(4) 0.2928(4) 0.0235(15) Uani 1 1 d . . . . .
O006 O 0.3031(7) 0.6631(6) 0.0580(5) 0.053(2) Uani 1 1 d . . . . .
C007 C 0.8869(8) 1.0461(7) 0.3779(6) 0.026(2) Uani 1 1 d . . . . .
C008 C 0.6760(8) 1.0149(7) 0.3504(6) 0.024(2) Uani 1 1 d . . . . .
C009 C 0.3469(7) 0.6173(7) 0.2338(6) 0.022(2) Uani 1 1 d . . . . .
C00A C 0.6862(8) 0.9116(7) 0.3471(6) 0.023(2) Uani 1 1 d . . . . .
C00B C 0.6471(7) 0.6809(7) 0.5124(6) 0.024(2) Uani 1 1 d . . . . .
H00B H 0.6265 0.7266 0.5594 0.029 Uiso 1 1 calc R U . . .
C00C C 0.2336(8) 0.6302(7) 0.2288(6) 0.024(2) Uani 1 1 d . . . . .
C00D C 0.3744(7) 0.5163(7) 0.1911(6) 0.022(2) Uani 1 1 d . . . . .
H00D H 0.4513 0.5079 0.1963 0.026 Uiso 1 1 calc R U . . .
C00E C 0.7918(8) 0.8806(7) 0.3639(6) 0.029(2) Uani 1 1 d . . . . .
H00E H 0.7964 0.8141 0.3661 0.035 Uiso 1 1 calc R U . . .
C00F C 0.7790(8) 1.0782(7) 0.3640(6) 0.028(2) Uani 1 1 d . . . . .
H00F H 0.7752 1.1457 0.3638 0.034 Uiso 1 1 calc R U . . .
C00G C 0.6261(7) 0.7006(7) 0.4378(6) 0.024(2) Uani 1 1 d . . . . .
H00G H 0.5909 0.7586 0.4351 0.029 Uiso 1 1 calc R U . . .
C00H C 0.2889(8) 0.4311(7) 0.1422(6) 0.027(2) Uani 1 1 d . . . . .
H00H H 0.3088 0.3652 0.1140 0.032 Uiso 1 1 calc R U . . .
C00I C 0.8937(8) 0.9467(7) 0.3782(6) 0.030(2) Uani 1 1 d . . . . .
H00I H 0.9647 0.9233 0.3877 0.036 Uiso 1 1 calc R U . . .
C00J C 0.6982(7) 0.5948(7) 0.5180(6) 0.021(2) Uani 1 1 d . . . . .
C00K C 0.1730(8) 0.4389(7) 0.1329(6) 0.026(2) Uani 1 1 d . . . . .
C00L C 0.7304(7) 0.5292(7) 0.4459(7) 0.026(2) Uani 1 1 d . . . . .
H00L H 0.7659 0.4713 0.4484 0.031 Uiso 1 1 calc R U . . .
C00M C 0.6574(7) 0.6340(7) 0.3675(6) 0.023(2) Uani 1 1 d . . . . .
C00N C 0.7106(8) 0.5485(7) 0.3698(6) 0.026(2) Uani 1 1 d . . . . .
C00O C 0.7201(7) 0.5659(7) 0.5969(6) 0.026(2) Uani 1 1 d . . . . .
C00P C 0.1508(8) 0.5410(7) 0.1781(6) 0.026(2) Uani 1 1 d . . . . .
H00P H 0.0740 0.5491 0.1734 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.7240(9) 0.7141(9) 0.1463(7) 0.041(3) Uani 1 1 d . . . . .
H00Q H 0.7841 0.7225 0.1991 0.049 Uiso 1 1 calc R U . . .
C00R C 1.1027(8) 1.0711(8) 0.3989(7) 0.042(3) Uani 1 1 d . . . . .
H00A H 1.1680 1.1211 0.4083 0.062 Uiso 1 1 calc R U . . .
H00C H 1.0948 1.0082 0.3476 0.062 Uiso 1 1 calc R U . . .
H00J H 1.1141 1.0521 0.4477 0.062 Uiso 1 1 calc R U . . .
C00S C 0.7577(8) 0.4763(7) 0.2946(6) 0.028(2) Uani 1 1 d . . . . .
C00T C 0.8528(8) 0.5480(8) 0.2882(7) 0.037(3) Uani 1 1 d . . . . .
H00K H 0.8205 0.6037 0.2738 0.055 Uiso 1 1 calc R U . . .
H00M H 0.8850 0.5062 0.2440 0.055 Uiso 1 1 calc R U . . .
H00N H 0.9124 0.5789 0.3427 0.055 Uiso 1 1 calc R U . . .
C00U C 0.4980(8) 1.0424(8) 0.4021(7) 0.037(3) Uani 1 1 d . . . . .
H00O H 0.5442 1.0848 0.4606 0.055 Uiso 1 1 calc R U . . .
H00R H 0.4869 0.9688 0.3936 0.055 Uiso 1 1 calc R U . . .
H00S H 0.4242 1.0656 0.3916 0.055 Uiso 1 1 calc R U . . .
C00V C 0.4832(8) 0.9956(8) 0.2444(6) 0.035(3) Uani 1 1 d . . . . .
H00T H 0.4769 0.9201 0.2291 0.053 Uiso 1 1 calc R U . . .
H00U H 0.5168 1.0137 0.2065 0.053 Uiso 1 1 calc R U . . .
H00V H 0.4077 1.0156 0.2391 0.053 Uiso 1 1 calc R U . . .
C00W C 0.0769(8) 0.3462(8) 0.0751(7) 0.034(3) Uani 1 1 d . . . . .
C00X C 0.9922(8) 1.1220(7) 0.3877(7) 0.031(3) Uani 1 1 d . . . . .
C00Y C 0.8125(9) 0.3863(8) 0.3134(7) 0.041(3) Uani 1 1 d . . . . .
H00W H 0.8413 0.3458 0.2667 0.061 Uiso 1 1 calc R U . . .
H00$ H 0.7554 0.3405 0.3189 0.061 Uiso 1 1 calc R U . . .
H00: H 0.8751 0.4161 0.3662 0.061 Uiso 1 1 calc R U . . .
C00Z C 0.4020(9) 0.6789(8) 0.0906(6) 0.032(3) Uani 1 1 d . . . . .
C010 C 0.1996(8) 0.7400(7) 0.2776(7) 0.031(3) Uani 1 1 d . . . . .
C011 C 0.6626(8) 0.4262(8) 0.2086(6) 0.037(3) Uani 1 1 d . . . . .
H01A H 0.6927 0.3785 0.1656 0.055 Uiso 1 1 calc R U . . .
H01B H 0.6348 0.4812 0.1910 0.055 Uiso 1 1 calc R U . . .
H01C H 0.6001 0.3872 0.2150 0.055 Uiso 1 1 calc R U . . .
C012 C 0.2352(8) 0.8205(7) 0.2432(7) 0.034(3) Uani 1 1 d . . . . .
H01D H 0.3176 0.8306 0.2546 0.051 Uiso 1 1 calc R U . . .
H01E H 0.2118 0.8873 0.2715 0.051 Uiso 1 1 calc R U . . .
H01F H 0.1984 0.7939 0.1820 0.051 Uiso 1 1 calc R U . . .
C013 C 0.0693(8) 0.7309(8) 0.2624(8) 0.045(3) Uani 1 1 d . . . . .
H01G H 0.0505 0.7998 0.2914 0.068 Uiso 1 1 calc R U . . .
H01H H 0.0449 0.6824 0.2849 0.068 Uiso 1 1 calc R U . . .
H01I H 0.0305 0.7048 0.2015 0.068 Uiso 1 1 calc R U . . .
C014 C 0.5604(8) 1.0554(7) 0.3384(7) 0.029(3) Uani 1 1 d . . . . .
C015 C 0.8440(9) 0.5438(9) 0.6233(7) 0.044(3) Uani 1 1 d . . . . .
H01J H 0.8977 0.6045 0.6339 0.066 Uiso 1 1 calc R U . . .
H01K H 0.8545 0.4824 0.5777 0.066 Uiso 1 1 calc R U . . .
H01L H 0.8572 0.5308 0.6750 0.066 Uiso 1 1 calc R U . . .
C016 C 0.6007(11) 0.7518(12) 0.0475(9) 0.059(4) Uani 1 1 d . . . . .
H016 H 0.5570 0.7905 0.0160 0.070 Uiso 1 1 calc R U . . .
C017 C 0.2578(9) 0.7778(8) 0.3736(7) 0.040(3) Uani 1 1 d . . . . .
H01M H 0.2331 0.7267 0.3936 0.060 Uiso 1 1 calc R U . . .
H01N H 0.2371 0.8454 0.4035 0.060 Uiso 1 1 calc R U . . .
H01O H 0.3402 0.7853 0.3846 0.060 Uiso 1 1 calc R U . . .
C018 C 1.0091(9) 1.2257(8) 0.4670(7) 0.041(3) Uani 1 1 d . . . . .
H01P H 0.9387 1.2551 0.4628 0.062 Uiso 1 1 calc R U . . .
H01Q H 1.0699 1.2757 0.4700 0.062 Uiso 1 1 calc R U . . .
H01R H 1.0295 1.2115 0.5183 0.062 Uiso 1 1 calc R U . . .
C019 C 0.6363(9) 0.4650(8) 0.5747(7) 0.048(3) Uani 1 1 d . . . . .
H01S H 0.6493 0.4068 0.5277 0.072 Uiso 1 1 calc R U . . .
H01T H 0.5581 0.4773 0.5580 0.072 Uiso 1 1 calc R U . . .
H01U H 0.6490 0.4478 0.6244 0.072 Uiso 1 1 calc R U . . .
C01A C 0.6694(10) 0.6153(9) 0.0771(8) 0.046(3) Uani 1 1 d . . . . .
H01V H 0.6842 0.5439 0.0726 0.055 Uiso 1 1 calc R U . . .
C01B C 0.2556(11) 0.9710(9) 0.0099(8) 0.054(3) Uani 1 1 d . . . . .
H01W H 0.1971 0.9937 -0.0265 0.065 Uiso 1 1 calc R U . . .
H28 H 0.3172 1.0314 0.0450 0.065 Uiso 1 1 calc R U . . .
C01C C 0.6839(10) 0.7979(10) 0.1261(8) 0.048(3) Uani 1 1 d . . . . .
H27 H 0.7104 0.8744 0.1610 0.058 Uiso 1 1 calc R U . . .
C01D C 0.9718(9) 1.1449(8) 0.3072(8) 0.047(3) Uani 1 1 d . . . . .
H26 H 0.9086 1.1842 0.3031 0.071 Uiso 1 1 calc R U . . .
H16 H 0.9535 1.0789 0.2570 0.071 Uiso 1 1 calc R U . . .
H7 H 1.0403 1.1862 0.3104 0.071 Uiso 1 1 calc R U . . .
C01E C 0.7002(10) 0.6564(8) 0.6742(7) 0.048(3) Uani 1 1 d . . . . .
H25 H 0.6219 0.6688 0.6590 0.072 Uiso 1 1 calc R U . . .
H15 H 0.7521 0.7203 0.6892 0.072 Uiso 1 1 calc R U . . .
H6 H 0.7143 0.6367 0.7227 0.072 Uiso 1 1 calc R U . . .
C01F C 0.5765(9) 1.1752(8) 0.3559(8) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.6191 1.1872 0.3201 0.071 Uiso 1 1 calc R U . . .
H14 H 0.6182 1.2163 0.4156 0.071 Uiso 1 1 calc R U . . .
H5 H 0.5021 1.1967 0.3427 0.071 Uiso 1 1 calc R U . . .
C01G C 0.5904(11) 0.6406(11) 0.0177(8) 0.058(4) Uani 1 1 d . . . . .
H23 H 0.5389 0.5893 -0.0380 0.070 Uiso 1 1 calc R U . . .
C01H C 0.3038(14) 0.8825(11) -0.0471(10) 0.095(5) Uani 1 1 d . . . . .
H22 H 0.3631 0.8607 -0.0106 0.114 Uiso 1 1 calc R U . . .
H13 H 0.2425 0.8218 -0.0813 0.114 Uiso 1 1 calc R U . . .
C01I C 0.2025(11) 0.9405(11) 0.0694(9) 0.078(4) Uani 1 1 d . . . . .
H21 H 0.1398 0.8813 0.0338 0.094 Uiso 1 1 calc R U . . .
H12 H 0.2606 0.9151 0.1039 0.094 Uiso 1 1 calc R U . . .
C01J C 0.1561(14) 1.0275(11) 0.1302(9) 0.092(5) Uani 1 1 d . . . . .
H20 H 0.0981 1.0534 0.0972 0.138 Uiso 1 1 calc R U . . .
H11 H 0.2181 1.0850 0.1685 0.138 Uiso 1 1 calc R U . . .
H4 H 0.1228 0.9994 0.1633 0.138 Uiso 1 1 calc R U . . .
C01K C 0.0167(17) 0.3155(14) 0.1275(11) 0.180(12) Uani 1 1 d . . . . .
H19 H -0.0448 0.2571 0.0902 0.271 Uiso 1 1 calc R U . . .
H10 H -0.0148 0.3752 0.1594 0.271 Uiso 1 1 calc R U . . .
H3 H 0.0701 0.2942 0.1670 0.271 Uiso 1 1 calc R U . . .
C01L C 0.3540(14) 0.9108(12) -0.1063(10) 0.100(5) Uani 1 1 d . . . . .
H18 H 0.4039 0.9786 -0.0747 0.149 Uiso 1 1 calc R U . . .
H9 H 0.2929 0.9151 -0.1520 0.149 Uiso 1 1 calc R U . . .
H2 H 0.3976 0.8572 -0.1307 0.149 Uiso 1 1 calc R U . . .
C01M C 0.1239(14) 0.2460(12) 0.0239(13) 0.149(9) Uani 1 1 d . . . . .
H17 H 0.1607 0.2618 -0.0135 0.223 Uiso 1 1 calc R U . . .
H8 H 0.0609 0.1879 -0.0101 0.223 Uiso 1 1 calc R U . . .
H1 H 0.1789 0.2263 0.0639 0.223 Uiso 1 1 calc R U . . .
C1 C -0.0034(18) 0.3705(16) 0.0112(15) 0.224(16) Uani 1 1 d . . . . .
H1A H 0.0376 0.4144 -0.0077 0.335 Uiso 1 1 calc R U . . .
H1B H -0.0590 0.4080 0.0358 0.335 Uiso 1 1 calc R U . . .
H1C H -0.0424 0.3055 -0.0373 0.335 Uiso 1 1 calc R U . . .


_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
Co01 C00Z 1.700(11) . ?
Co01 C01G 2.059(11) . ?
Co01 C016 2.062(12) . ?
Co01 P002 2.069(3) . ?
Co01 C00Q 2.069(10) . ?
Co01 C01C 2.106(11) . ?
Co01 C01A 2.120(11) . ?
P002 O005 1.612(6) . ?
P002 O004 1.613(6) . ?
P002 O003 1.638(6) . ?
O003 C00A 1.393(10) . ?
O004 C009 1.390(10) . ?
O005 C00M 1.397(10) . ?
O006 C00Z 1.157(11) . ?
C007 C00I 1.372(12) . ?
C007 C00F 1.390(12) . ?
C007 C00X 1.539(12) . ?
C008 C00F 1.400(12) . ?
C008 C00A 1.407(12) . ?
C008 C014 1.526(12) . ?
C009 C00C 1.378(12) . ?
C009 C00D 1.408(12) . ?
C00A C00E 1.363(12) . ?
C00B C00J 1.383(12) . ?
C00B C00G 1.390(12) . ?
C00B H00B 0.9300 . ?
C00C C00P 1.378(12) . ?
C00C C010 1.562(12) . ?
C00D C00H 1.359(12) . ?
C00D H00D 0.9300 . ?
C00E C00I 1.405(12) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00G C00M 1.386(12) . ?
C00G H00G 0.9300 . ?
C00H C00K 1.386(12) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J C00L 1.410(12) . ?
C00J C00O 1.534(12) . ?
C00K C00P 1.404(12) . ?
C00K C00W 1.509(13) . ?
C00L C00N 1.414(13) . ?
C00L H00L 0.9300 . ?
C00M C00N 1.372(12) . ?
C00N C00S 1.580(13) . ?
C00O C015 1.534(13) . ?
C00O C019 1.534(13) . ?
C00O C01E 1.537(13) . ?
C00P H00P 0.9300 . ?
C00Q C01C 1.395(14) . ?
C00Q C01A 1.416(14) . ?
C00Q H00Q 0.9800 . ?
C00R C00X 1.542(13) . ?
C00R H00A 0.9600 . ?
C00R H00C 0.9600 . ?
C00R H00J 0.9600 . ?
C00S C011 1.521(13) . ?
C00S C00Y 1.529(12) . ?
C00S C00T 1.532(12) . ?
C00T H00K 0.9600 . ?
C00T H00M 0.9600 . ?
C00T H00N 0.9600 . ?
C00U C014 1.554(13) . ?
C00U H00O 0.9600 . ?
C00U H00R 0.9600 . ?
C00U H00S 0.9600 . ?
C00V C014 1.538(13) . ?
C00V H00T 0.9600 . ?
C00V H00U 0.9600 . ?
C00V H00V 0.9600 . ?
C00W C1 1.433(18) . ?
C00W C01K 1.467(17) . ?
C00W C01M 1.558(17) . ?
C00X C01D 1.516(14) . ?
C00X C018 1.526(13) . ?
C00Y H00W 0.9600 . ?
C00Y H00$ 0.9600 . ?
C00Y H00: 0.9600 . ?
C010 C017 1.510(14) . ?
C010 C013 1.525(13) . ?
C010 C012 1.532(13) . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 H01D 0.9600 . ?
C012 H01E 0.9600 . ?
C012 H01F 0.9600 . ?
C013 H01G 0.9600 . ?
C013 H01H 0.9600 . ?
C013 H01I 0.9600 . ?
C014 C01F 1.546(12) . ?
C015 H01J 0.9600 . ?
C015 H01K 0.9600 . ?
C015 H01L 0.9600 . ?
C016 C01C 1.369(16) . ?
C016 C01G 1.400(16) . ?
C016 H016 0.9800 . ?
C017 H01M 0.9600 . ?
C017 H01N 0.9600 . ?
C017 H01O 0.9600 . ?
C018 H01P 0.9600 . ?
C018 H01Q 0.9600 . ?
C018 H01R 0.9600 . ?
C019 H01S 0.9600 . ?
C019 H01T 0.9600 . ?
C019 H01U 0.9600 . ?
C01A C01G 1.380(16) . ?
C01A H01V 0.9800 . ?
C01B C01H 1.505(16) . ?
C01B C01I 1.523(16) . ?
C01B H01W 0.9700 . ?
C01B H28 0.9700 . ?
C01C H27 0.9800 . ?
C01D H26 0.9600 . ?
C01D H16 0.9600 . ?
C01D H7 0.9600 . ?
C01E H25 0.9600 . ?
C01E H15 0.9600 . ?
C01E H6 0.9600 . ?
C01F H24 0.9600 . ?
C01F H14 0.9600 . ?
C01F H5 0.9600 . ?
C01G H23 0.9800 . ?
C01H C01L 1.482(17) . ?
C01H H22 0.9700 . ?
C01H H13 0.9700 . ?
C01I C01J 1.513(16) . ?
C01I H21 0.9700 . ?
C01I H12 0.9700 . ?
C01J H20 0.9600 . ?
C01J H11 0.9600 . ?
C01J H4 0.9600 . ?
C01K H19 0.9600 . ?
C01K H10 0.9600 . ?
C01K H3 0.9600 . ?
C01L H18 0.9600 . ?
C01L H9 0.9600 . ?
C01L H2 0.9600 . ?
C01M H17 0.9600 . ?
C01M H8 0.9600 . ?
C01M H1 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C00Z Co01 C01G 99.1(5) . . ?
C00Z Co01 C016 102.4(5) . . ?
C01G Co01 C016 39.7(5) . . ?
C00Z Co01 P002 95.7(3) . . ?
C01G Co01 P002 157.5(5) . . ?
C016 Co01 P002 150.6(4) . . ?
C00Z Co01 C00Q 164.2(4) . . ?
C01G Co01 C00Q 65.2(5) . . ?
C016 Co01 C00Q 64.7(4) . . ?
P002 Co01 C00Q 99.8(3) . . ?
C00Z Co01 C01C 134.5(5) . . ?
C01G Co01 C01C 65.7(5) . . ?
C016 Co01 C01C 38.3(5) . . ?
P002 Co01 C01C 114.1(4) . . ?
C00Q Co01 C01C 39.0(4) . . ?
C00Z Co01 C01A 128.3(5) . . ?
C01G Co01 C01A 38.5(5) . . ?
C016 Co01 C01A 65.4(5) . . ?
P002 Co01 C01A 119.4(4) . . ?
C00Q Co01 C01A 39.5(4) . . ?
C01C Co01 C01A 66.0(4) . . ?
O005 P002 O004 104.4(3) . . ?
O005 P002 O003 103.6(3) . . ?
O004 P002 O003 90.9(3) . . ?
O005 P002 Co01 111.7(2) . . ?
O004 P002 Co01 122.7(3) . . ?
O003 P002 Co01 120.2(2) . . ?
C00A O003 P002 122.0(5) . . ?
C009 O004 P002 125.3(5) . . ?
C00M O005 P002 132.5(6) . . ?
C00I C007 C00F 118.6(9) . . ?
C00I C007 C00X 123.0(9) . . ?
C00F C007 C00X 118.3(8) . . ?
C00F C008 C00A 115.6(8) . . ?
C00F C008 C014 121.7(8) . . ?
C00A C008 C014 122.7(8) . . ?
C00C C009 O004 120.3(8) . . ?
C00C C009 C00D 120.5(8) . . ?
O004 C009 C00D 119.2(8) . . ?
C00E C00A O003 119.1(8) . . ?
C00E C00A C008 121.0(9) . . ?
O003 C00A C008 119.6(8) . . ?
C00J C00B C00G 121.3(9) . . ?
C00J C00B H00B 119.3 . . ?
C00G C00B H00B 119.3 . . ?
C00P C00C C009 116.7(8) . . ?
C00P C00C C010 121.2(8) . . ?
C009 C00C C010 122.2(8) . . ?
C00H C00D C009 120.1(8) . . ?
C00H C00D H00D 120.0 . . ?
C009 C00D H00D 120.0 . . ?
C00A C00E C00I 121.7(9) . . ?
C00A C00E H00E 119.2 . . ?
C00I C00E H00E 119.2 . . ?
C007 C00F C008 123.9(9) . . ?
C007 C00F H00F 118.1 . . ?
C008 C00F H00F 118.1 . . ?
C00M C00G C00B 120.1(9) . . ?
C00M C00G H00G 119.9 . . ?
C00B C00G H00G 119.9 . . ?
C00D C00H C00K 122.4(9) . . ?
C00D C00H H00H 118.8 . . ?
C00K C00H H00H 118.8 . . ?
C007 C00I C00E 119.0(9) . . ?
C007 C00I H00I 120.5 . . ?
C00E C00I H00I 120.5 . . ?
C00B C00J C00L 117.3(9) . . ?
C00B C00J C00O 124.2(8) . . ?
C00L C00J C00O 118.5(8) . . ?
C00H C00K C00P 115.0(8) . . ?
C00H C00K C00W 122.9(9) . . ?
C00P C00K C00W 122.0(9) . . ?
C00J C00L C00N 122.1(8) . . ?
C00J C00L H00L 118.9 . . ?
C00N C00L H00L 118.9 . . ?
C00N C00M C00G 121.3(9) . . ?
C00N C00M O005 118.7(8) . . ?
C00G C00M O005 120.0(8) . . ?
C00M C00N C00L 117.8(9) . . ?
C00M C00N C00S 123.2(9) . . ?
C00L C00N C00S 118.8(8) . . ?
C00J C00O C015 111.1(8) . . ?
C00J C00O C019 109.5(8) . . ?
C015 C00O C019 108.2(8) . . ?
C00J C00O C01E 110.8(8) . . ?
C015 C00O C01E 108.9(8) . . ?
C019 C00O C01E 108.2(8) . . ?
C00C C00P C00K 125.3(9) . . ?
C00C C00P H00P 117.4 . . ?
C00K C00P H00P 117.4 . . ?
C01C C00Q C01A 109.9(11) . . ?
C01C C00Q Co01 71.9(6) . . ?
C01A C00Q Co01 72.2(6) . . ?
C01C C00Q H00Q 125.0 . . ?
C01A C00Q H00Q 125.0 . . ?
Co01 C00Q H00Q 125.0 . . ?
C00X C00R H00A 109.5 . . ?
C00X C00R H00C 109.5 . . ?
H00A C00R H00C 109.5 . . ?
C00X C00R H00J 109.5 . . ?
H00A C00R H00J 109.5 . . ?
H00C C00R H00J 109.5 . . ?
C011 C00S C00Y 107.8(8) . . ?
C011 C00S C00T 110.3(9) . . ?
C00Y C00S C00T 107.3(8) . . ?
C011 C00S C00N 111.7(8) . . ?
C00Y C00S C00N 112.6(8) . . ?
C00T C00S C00N 107.2(7) . . ?
C00S C00T H00K 109.5 . . ?
C00S C00T H00M 109.5 . . ?
H00K C00T H00M 109.5 . . ?
C00S C00T H00N 109.5 . . ?
H00K C00T H00N 109.5 . . ?
H00M C00T H00N 109.5 . . ?
C014 C00U H00O 109.5 . . ?
C014 C00U H00R 109.5 . . ?
H00O C00U H00R 109.5 . . ?
C014 C00U H00S 109.5 . . ?
H00O C00U H00S 109.5 . . ?
H00R C00U H00S 109.5 . . ?
C014 C00V H00T 109.5 . . ?
C014 C00V H00U 109.5 . . ?
H00T C00V H00U 109.5 . . ?
C014 C00V H00V 109.5 . . ?
H00T C00V H00V 109.5 . . ?
H00U C00V H00V 109.5 . . ?
C1 C00W C01K 110.2(16) . . ?
C1 C00W C00K 111.8(10) . . ?
C01K C00W C00K 110.0(9) . . ?
C1 C00W C01M 105.9(15) . . ?
C01K C00W C01M 107.0(13) . . ?
C00K C00W C01M 111.8(9) . . ?
C01D C00X C018 110.0(8) . . ?
C01D C00X C007 109.2(8) . . ?
C018 C00X C007 109.4(8) . . ?
C01D C00X C00R 108.6(8) . . ?
C018 C00X C00R 108.9(8) . . ?
C007 C00X C00R 110.8(8) . . ?
C00S C00Y H00W 109.5 . . ?
C00S C00Y H00$ 109.5 . . ?
H00W C00Y H00$ 109.5 . . ?
C00S C00Y H00: 109.5 . . ?
H00W C00Y H00: 109.5 . . ?
H00$ C00Y H00: 109.5 . . ?
O006 C00Z Co01 176.0(9) . . ?
C017 C010 C013 108.1(8) . . ?
C017 C010 C012 111.1(8) . . ?
C013 C010 C012 107.7(8) . . ?
C017 C010 C00C 109.5(8) . . ?
C013 C010 C00C 111.2(8) . . ?
C012 C010 C00C 109.2(8) . . ?
C00S C011 H01A 109.5 . . ?
C00S C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
C00S C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C010 C012 H01D 109.5 . . ?
C010 C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C010 C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C010 C013 H01G 109.5 . . ?
C010 C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C010 C013 H01I 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C008 C014 C00V 110.0(8) . . ?
C008 C014 C01F 111.5(7) . . ?
C00V C014 C01F 106.8(8) . . ?
C008 C014 C00U 111.1(8) . . ?
C00V C014 C00U 110.3(8) . . ?
C01F C014 C00U 107.0(8) . . ?
C00O C015 H01J 109.5 . . ?
C00O C015 H01K 109.5 . . ?
H01J C015 H01K 109.5 . . ?
C00O C015 H01L 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
C01C C016 C01G 109.5(11) . . ?
C01C C016 Co01 72.6(7) . . ?
C01G C016 Co01 70.0(7) . . ?
C01C C016 H016 125.3 . . ?
C01G C016 H016 125.3 . . ?
Co01 C016 H016 125.3 . . ?
C010 C017 H01M 109.5 . . ?
C010 C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C010 C017 H01O 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
C00X C018 H01P 109.5 . . ?
C00X C018 H01Q 109.5 . . ?
H01P C018 H01Q 109.5 . . ?
C00X C018 H01R 109.5 . . ?
H01P C018 H01R 109.5 . . ?
H01Q C018 H01R 109.5 . . ?
C00O C019 H01S 109.5 . . ?
C00O C019 H01T 109.5 . . ?
H01S C019 H01T 109.5 . . ?
C00O C019 H01U 109.5 . . ?
H01S C019 H01U 109.5 . . ?
H01T C019 H01U 109.5 . . ?
C01G C01A C00Q 105.5(10) . . ?
C01G C01A Co01 68.3(6) . . ?
C00Q C01A Co01 68.3(6) . . ?
C01G C01A H01V 127.3 . . ?
C00Q C01A H01V 127.3 . . ?
Co01 C01A H01V 127.3 . . ?
C01H C01B C01I 114.1(11) . . ?
C01H C01B H01W 108.7 . . ?
C01I C01B H01W 108.7 . . ?
C01H C01B H28 108.7 . . ?
C01I C01B H28 108.7 . . ?
H01W C01B H28 107.6 . . ?
C016 C01C C00Q 106.2(11) . . ?
C016 C01C Co01 69.1(7) . . ?
C00Q C01C Co01 69.0(6) . . ?
C016 C01C H27 126.9 . . ?
C00Q C01C H27 126.9 . . ?
Co01 C01C H27 126.9 . . ?
C00X C01D H26 109.5 . . ?
C00X C01D H16 109.5 . . ?
H26 C01D H16 109.5 . . ?
C00X C01D H7 109.5 . . ?
H26 C01D H7 109.5 . . ?
H16 C01D H7 109.5 . . ?
C00O C01E H25 109.5 . . ?
C00O C01E H15 109.5 . . ?
H25 C01E H15 109.5 . . ?
C00O C01E H6 109.5 . . ?
H25 C01E H6 109.5 . . ?
H15 C01E H6 109.5 . . ?
C014 C01F H24 109.5 . . ?
C014 C01F H14 109.5 . . ?
H24 C01F H14 109.5 . . ?
C014 C01F H5 109.5 . . ?
H24 C01F H5 109.5 . . ?
H14 C01F H5 109.5 . . ?
C01A C01G C016 108.8(10) . . ?
C01A C01G Co01 73.1(7) . . ?
C016 C01G Co01 70.3(7) . . ?
C01A C01G H23 125.5 . . ?
C016 C01G H23 125.5 . . ?
Co01 C01G H23 125.5 . . ?
C01L C01H C01B 114.5(13) . . ?
C01L C01H H22 108.6 . . ?
C01B C01H H22 108.6 . . ?
C01L C01H H13 108.6 . . ?
C01B C01H H13 108.6 . . ?
H22 C01H H13 107.6 . . ?
C01J C01I C01B 116.3(12) . . ?
C01J C01I H21 108.2 . . ?
C01B C01I H21 108.2 . . ?
C01J C01I H12 108.2 . . ?
C01B C01I H12 108.2 . . ?
H21 C01I H12 107.4 . . ?
C01I C01J H20 109.5 . . ?
C01I C01J H11 109.5 . . ?
H20 C01J H11 109.5 . . ?
C01I C01J H4 109.5 . . ?
H20 C01J H4 109.5 . . ?
H11 C01J H4 109.5 . . ?
C00W C01K H19 109.5 . . ?
C00W C01K H10 109.5 . . ?
H19 C01K H10 109.5 . . ?
C00W C01K H3 109.5 . . ?
H19 C01K H3 109.5 . . ?
H10 C01K H3 109.5 . . ?
C01H C01L H18 109.5 . . ?
C01H C01L H9 109.5 . . ?
H18 C01L H9 109.5 . . ?
C01H C01L H2 109.5 . . ?
H18 C01L H2 109.5 . . ?
H9 C01L H2 109.5 . . ?
C00W C01M H17 109.5 . . ?
C00W C01M H8 109.5 . . ?
H17 C01M H8 109.5 . . ?
C00W C01M H1 109.5 . . ?
H17 C01M H1 109.5 . . ?
H8 C01M H1 109.5 . . ?
C00W C1 H1A 109.5 . . ?
C00W C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C00W C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_refine_diff_density_max         0.618
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1819358'
loop_
_audit_author_name
_audit_author_address
'shabana khan' 'IISER Pune'
_audit_update_record             
;
2018-01-25 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H51 Au F6 N3 Sb Si3'
_chemical_formula_weight         958.71

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_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                   22.214(7)
_cell_length_b                   18.276(6)
_cell_length_c                   18.686(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.012(7)
_cell_angle_gamma                90
_cell_volume                     7576(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             3776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.729
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104634
_diffrn_reflns_av_unetI/netI     0.1670
_diffrn_reflns_av_R_equivalents  0.2456
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.229
_diffrn_reflns_theta_max         25.156
_diffrn_reflns_theta_full        25.156
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             13512
_reflns_number_gt                7556
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+272.6465P] 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         13512
_refine_ls_number_parameters     849
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.075
_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
C1 C 0.7629(7) 0.0340(9) 0.5988(9) 0.020(4) Uani 1 1 d . . . . .
C2 C 0.8249(7) 0.0024(8) 0.5954(8) 0.017(4) Uani 1 1 d . U . . .
C3 C 0.8414(8) -0.0589(9) 0.6370(10) 0.036(5) Uani 1 1 d . . . . .
H3 H 0.813103 -0.081746 0.666181 0.043 Uiso 1 1 calc R U . . .
C4 C 0.8989(8) -0.0854(11) 0.6348(11) 0.044(6) Uani 1 1 d . . . . .
H4 H 0.910425 -0.125779 0.664570 0.053 Uiso 1 1 calc R U . . .
C5 C 0.9404(8) -0.0561(11) 0.5915(11) 0.043(5) Uani 1 1 d . . . . .
H5 H 0.979510 -0.076658 0.589551 0.052 Uiso 1 1 calc R U . . .
C6 C 0.9238(9) 0.0042(10) 0.5509(11) 0.047(6) Uani 1 1 d . . . . .
H6 H 0.952616 0.027286 0.522640 0.056 Uiso 1 1 calc R U . . .
C7 C 0.8671(8) 0.0309(10) 0.5505(11) 0.038(5) Uani 1 1 d . . . . .
H7 H 0.855883 0.069992 0.519044 0.046 Uiso 1 1 calc R U . . .
C8 C 0.7840(8) 0.1385(9) 0.6904(9) 0.028(4) Uani 1 1 d . . . . .
C9 C 0.8095(9) 0.0957(12) 0.7517(11) 0.056(6) Uani 1 1 d . . . . .
H9A H 0.776708 0.072264 0.776323 0.085 Uiso 1 1 calc R U . . .
H9B H 0.832009 0.128240 0.785018 0.085 Uiso 1 1 calc R U . . .
H9C H 0.836588 0.058073 0.734359 0.085 Uiso 1 1 calc R U . . .
C10 C 0.8324(9) 0.1799(12) 0.6524(12) 0.062(7) Uani 1 1 d . . . . .
H10A H 0.814525 0.202111 0.608455 0.093 Uiso 1 1 calc R U . . .
H10B H 0.864376 0.145943 0.640112 0.093 Uiso 1 1 calc R U . . .
H10C H 0.849328 0.218313 0.683955 0.093 Uiso 1 1 calc R U . . .
C11 C 0.7384(8) 0.1939(10) 0.7141(11) 0.047(6) Uani 1 1 d . . . . .
H11A H 0.722527 0.221789 0.672459 0.071 Uiso 1 1 calc R U . . .
H11B H 0.757938 0.227453 0.749081 0.071 Uiso 1 1 calc R U . . .
H11C H 0.705280 0.168423 0.736120 0.071 Uiso 1 1 calc R U . . .
C12 C 0.7040(7) -0.0403(9) 0.5046(10) 0.031(5) Uani 1 1 d . . . . .
C13 C 0.7421(9) -0.0236(13) 0.4416(10) 0.058(7) Uani 1 1 d . . . . .
H13A H 0.729185 0.023085 0.419886 0.087 Uiso 1 1 calc R U . . .
H13B H 0.737038 -0.062687 0.405877 0.087 Uiso 1 1 calc R U . . .
H13C H 0.784564 -0.020295 0.458165 0.087 Uiso 1 1 calc R U . . .
C14 C 0.7179(11) -0.1183(10) 0.5293(11) 0.066(7) Uani 1 1 d . . . . .
H14A H 0.686124 -0.135365 0.559718 0.100 Uiso 1 1 calc R U . . .
H14B H 0.756750 -0.119197 0.556707 0.100 Uiso 1 1 calc R U . . .
H14C H 0.719749 -0.150319 0.487472 0.100 Uiso 1 1 calc R U . . .
C15 C 0.6384(8) -0.0345(11) 0.4789(12) 0.060(7) Uani 1 1 d . . . . .
H15A H 0.612856 -0.039975 0.519671 0.089 Uiso 1 1 calc R U . . .
H15B H 0.628905 -0.073213 0.443766 0.089 Uiso 1 1 calc R U . . .
H15C H 0.631115 0.013365 0.456444 0.089 Uiso 1 1 calc R U . . .
C16 C 0.6577(7) 0.2609(8) 0.4128(9) 0.022(4) Uani 1 1 d . U . . .
H16 H 0.697055 0.281127 0.398427 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6201(9) 0.3090(10) 0.4517(9) 0.034(5) Uani 1 1 d . . . . .
H17 H 0.637919 0.344214 0.483727 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5588(8) 0.3042(9) 0.4427(9) 0.031(5) Uani 1 1 d . . . . .
H18 H 0.534061 0.333447 0.471107 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5324(8) 0.2563(10) 0.3918(9) 0.033(5) Uani 1 1 d . . . . .
C20 C 0.4646(8) 0.2575(13) 0.3818(13) 0.067(7) Uani 1 1 d . . . . .
H20A H 0.452622 0.246222 0.331814 0.101 Uiso 1 1 calc R U . . .
H20B H 0.449572 0.306110 0.393998 0.101 Uiso 1 1 calc R U . . .
H20C H 0.447419 0.220854 0.413227 0.101 Uiso 1 1 calc R U . . .
C21 C 0.5674(8) 0.2118(9) 0.3548(9) 0.031(5) Uani 1 1 d . . . . .
H21 H 0.549134 0.179058 0.320619 0.037 Uiso 1 1 calc R U . . .
C22 C 0.6282(7) 0.2126(10) 0.3651(9) 0.030(4) Uani 1 1 d . . . . .
C23 C 0.6659(8) 0.1626(10) 0.3197(11) 0.045(5) Uani 1 1 d . . . . .
H23A H 0.652857 0.111774 0.325232 0.068 Uiso 1 1 calc R U . . .
H23B H 0.708550 0.167006 0.335448 0.068 Uiso 1 1 calc R U . . .
H23C H 0.660613 0.176871 0.269183 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5702(8) 0.2313(9) 0.6492(10) 0.040(5) Uani 1 1 d . . . . .
H24A H 0.582659 0.237527 0.699912 0.060 Uiso 1 1 calc R U . . .
H24B H 0.535122 0.262279 0.637243 0.060 Uiso 1 1 calc R U . . .
H24C H 0.603462 0.245431 0.619572 0.060 Uiso 1 1 calc R U . . .
C25 C 0.5160(8) 0.1184(10) 0.5400(9) 0.037(5) Uani 1 1 d . . . . .
H25A H 0.512899 0.065841 0.530328 0.055 Uiso 1 1 calc R U . . .
H25B H 0.541408 0.141343 0.504980 0.055 Uiso 1 1 calc R U . . .
H25C H 0.475722 0.140404 0.536278 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4895(9) 0.1118(12) 0.6922(12) 0.064(7) Uani 1 1 d . . . . .
H26A H 0.471920 0.063994 0.679514 0.096 Uiso 1 1 calc R U . . .
H26B H 0.458144 0.149473 0.687468 0.096 Uiso 1 1 calc R U . . .
H26C H 0.506145 0.110488 0.741786 0.096 Uiso 1 1 calc R U . . .
C27 C 0.5509(8) -0.0536(11) 0.7007(12) 0.051(6) Uani 1 1 d . . . . .
H27A H 0.546701 -0.066700 0.649793 0.077 Uiso 1 1 calc R U . . .
H27B H 0.513700 -0.030352 0.715082 0.077 Uiso 1 1 calc R U . . .
H27C H 0.558586 -0.097902 0.729303 0.077 Uiso 1 1 calc R U . . .
C28 C 0.6132(9) 0.0585(11) 0.8029(10) 0.050(6) Uani 1 1 d . . . . .
H28A H 0.640031 0.101057 0.802883 0.075 Uiso 1 1 calc R U . . .
H28B H 0.626746 0.024990 0.841435 0.075 Uiso 1 1 calc R U . . .
H28C H 0.571990 0.074709 0.810726 0.075 Uiso 1 1 calc R U . . .
C29 C 0.6838(9) -0.0476(11) 0.7214(11) 0.053(6) Uani 1 1 d . . . . .
H29A H 0.719335 -0.016689 0.730731 0.080 Uiso 1 1 calc R U . . .
H29B H 0.687402 -0.073882 0.676119 0.080 Uiso 1 1 calc R U . . .
H29C H 0.680773 -0.082968 0.760521 0.080 Uiso 1 1 calc R U . . .
C31 C 0.2686(8) 0.4662(10) 0.3785(9) 0.030(4) Uani 1 1 d . . . . .
C32 C 0.3328(7) 0.4894(9) 0.3849(10) 0.029(4) Uani 1 1 d . . . . .
C33 C 0.3519(8) 0.5462(10) 0.3450(11) 0.040(5) Uani 1 1 d . . . . .
H33 H 0.323204 0.572729 0.315720 0.048 Uiso 1 1 calc R U . . .
C34 C 0.4112(8) 0.5663(10) 0.3458(10) 0.035(5) Uani 1 1 d . . . . .
H34 H 0.423942 0.604217 0.315263 0.042 Uiso 1 1 calc R U . . .
C35 C 0.4526(8) 0.5308(10) 0.3918(12) 0.044(6) Uani 1 1 d . . . . .
H35 H 0.494058 0.543550 0.393022 0.052 Uiso 1 1 calc R U . . .
C36 C 0.4324(10) 0.4767(11) 0.4357(11) 0.051(6) Uani 1 1 d . . . . .
H36 H 0.459725 0.454007 0.469662 0.062 Uiso 1 1 calc R U . . .
C37 C 0.3728(7) 0.4548(9) 0.4311(9) 0.026(4) Uani 1 1 d . . . . .
H37 H 0.359774 0.415802 0.460067 0.031 Uiso 1 1 calc R U . . .
C38 C 0.2176(8) 0.5539(9) 0.4643(10) 0.033(5) Uani 1 1 d . . . . .
C39 C 0.2372(9) 0.6288(9) 0.4335(10) 0.042(5) Uani 1 1 d . . . . .
H39A H 0.212479 0.639836 0.389860 0.062 Uiso 1 1 calc R U . . .
H39B H 0.279741 0.626441 0.422122 0.062 Uiso 1 1 calc R U . . .
H39C H 0.231771 0.667252 0.469112 0.062 Uiso 1 1 calc R U . . .
C40 C 0.2566(9) 0.5343(10) 0.5295(9) 0.041(5) Uani 1 1 d . . . . .
H40A H 0.244022 0.486766 0.547903 0.062 Uiso 1 1 calc R U . . .
H40B H 0.252415 0.571766 0.566428 0.062 Uiso 1 1 calc R U . . .
H40C H 0.298769 0.531548 0.516794 0.062 Uiso 1 1 calc R U . . .
C41 C 0.1515(9) 0.5571(11) 0.4818(12) 0.055(6) Uani 1 1 d . . . . .
H41A H 0.140278 0.511393 0.505125 0.082 Uiso 1 1 calc R U . . .
H41B H 0.126484 0.563503 0.437413 0.082 Uiso 1 1 calc R U . . .
H41C H 0.145113 0.598321 0.513983 0.082 Uiso 1 1 calc R U . . .
C42 C 0.2764(8) 0.3503(10) 0.3001(10) 0.033(5) Uani 1 1 d . . . . .
C43 C 0.2987(9) 0.2899(9) 0.3484(10) 0.044(5) Uani 1 1 d . . . . .
H43A H 0.265148 0.270734 0.374886 0.065 Uiso 1 1 calc R U . . .
H43B H 0.330114 0.308655 0.382289 0.065 Uiso 1 1 calc R U . . .
H43C H 0.315316 0.250590 0.319714 0.065 Uiso 1 1 calc R U . . .
C44 C 0.3271(8) 0.3811(11) 0.2569(10) 0.041(5) Uani 1 1 d . . . . .
H44A H 0.312821 0.424725 0.230781 0.061 Uiso 1 1 calc R U . . .
H44B H 0.339713 0.344076 0.222788 0.061 Uiso 1 1 calc R U . . .
H44C H 0.361478 0.394108 0.289512 0.061 Uiso 1 1 calc R U . . .
C45 C 0.2266(8) 0.3231(11) 0.2463(10) 0.048(6) Uani 1 1 d . . . . .
H45A H 0.214321 0.362970 0.213616 0.072 Uiso 1 1 calc R U . . .
H45B H 0.191793 0.306896 0.272305 0.072 Uiso 1 1 calc R U . . .
H45C H 0.241856 0.282110 0.218733 0.072 Uiso 1 1 calc R U . . .
C52 C 0.1923(7) 0.5393(10) 0.2419(9) 0.036(5) Uani 1 1 d . . . . .
H52A H 0.203961 0.570026 0.283246 0.054 Uiso 1 1 calc R U . . .
H52B H 0.192173 0.568731 0.198027 0.054 Uiso 1 1 calc R U . . .
H52C H 0.221190 0.499023 0.238566 0.054 Uiso 1 1 calc R U . . .
C53 C 0.0923(9) 0.4595(11) 0.1644(10) 0.051(6) Uani 1 1 d . . . . .
H53A H 0.049939 0.444429 0.164452 0.077 Uiso 1 1 calc R U . . .
H53B H 0.117525 0.416661 0.156035 0.077 Uiso 1 1 calc R U . . .
H53C H 0.097202 0.495439 0.126201 0.077 Uiso 1 1 calc R U . . .
C54 C 0.0650(9) 0.5784(10) 0.2749(11) 0.051(6) Uani 1 1 d . . . . .
H54A H 0.024238 0.559756 0.280892 0.076 Uiso 1 1 calc R U . . .
H54B H 0.064076 0.614382 0.236013 0.076 Uiso 1 1 calc R U . . .
H54C H 0.080259 0.601615 0.319545 0.076 Uiso 1 1 calc R U . . .
C55 C -0.0158(9) 0.4092(12) 0.2738(13) 0.066(7) Uani 1 1 d . . . . .
H55A H -0.006976 0.386897 0.227843 0.098 Uiso 1 1 calc R U . . .
H55B H -0.020018 0.462256 0.267802 0.098 Uiso 1 1 calc R U . . .
H55C H -0.053452 0.388888 0.290414 0.098 Uiso 1 1 calc R U . . .
C56 C 0.0189(8) 0.4177(11) 0.4293(11) 0.048(6) Uani 1 1 d . . . . .
H56A H 0.051389 0.412294 0.466485 0.071 Uiso 1 1 calc R U . . .
H56B H -0.015209 0.386699 0.440935 0.071 Uiso 1 1 calc R U . . .
H56C H 0.005942 0.468909 0.426798 0.071 Uiso 1 1 calc R U . . .
C57 C 0.0589(9) 0.2896(10) 0.3362(12) 0.054(6) Uani 1 1 d . . . . .
H57A H 0.088048 0.274631 0.374565 0.082 Uiso 1 1 calc R U . . .
H57B H 0.074451 0.277081 0.289642 0.082 Uiso 1 1 calc R U . . .
H57C H 0.020564 0.264264 0.341821 0.082 Uiso 1 1 calc R U . . .
C58 C 0.1763(9) 0.274(2) 0.5817(18) 0.035(11) Uani 0.5 1 d G U P A 1
H58 H 0.218089 0.258129 0.597326 0.041 Uiso 0.5 1 calc R U P A 1
C59 C 0.1491(18) 0.3235(17) 0.6262(17) 0.056(13) Uani 0.5 1 d G U P A 1
C60 C 0.0871(18) 0.3218(17) 0.6325(16) 0.057(15) Uani 0.5 1 d G U P A 1
H60 H 0.068471 0.355685 0.662879 0.068 Uiso 0.5 1 calc R U P A 1
C61 C 0.0522(9) 0.270(2) 0.5942(18) 0.044(11) Uani 0.5 1 d G U P A 1
C62 C 0.0794(14) 0.2208(16) 0.5497(16) 0.043(11) Uani 0.5 1 d G U P A 1
H62 H 0.055610 0.185697 0.523622 0.051 Uiso 0.5 1 calc R U P A 1
C63 C 0.1415(15) 0.2225(17) 0.5435(15) 0.035(11) Uani 0.5 1 d G U P A 1
H63 H 0.160082 0.188608 0.513051 0.042 Uiso 0.5 1 calc R U P A 1
C64 C 0.178(2) 0.376(3) 0.668(2) 0.068(14) Uani 0.5 1 d . U P A 1
H64A H 0.221656 0.374180 0.660918 0.103 Uiso 0.5 1 calc R U P A 1
H64B H 0.162722 0.424596 0.654337 0.103 Uiso 0.5 1 calc R U P A 1
H64C H 0.171210 0.367004 0.718588 0.103 Uiso 0.5 1 calc R U P A 1
C65 C -0.018(2) 0.256(3) 0.604(3) 0.100(19) Uani 0.5 1 d . U P A 1
H65A H -0.033856 0.293367 0.636246 0.150 Uiso 0.5 1 calc R U P A 1
H65B H -0.040461 0.258761 0.557554 0.150 Uiso 0.5 1 calc R U P A 1
H65C H -0.023749 0.207501 0.625138 0.150 Uiso 0.5 1 calc R U P A 1
C58A C 0.1752(12) 0.2504(16) 0.5642(17) 0.025(10) Uani 0.5 1 d G U P A 2
H58A H 0.212701 0.219999 0.566610 0.030 Uiso 0.5 1 calc R U P A 2
C59A C 0.1770(9) 0.3164(15) 0.6012(16) 0.027(9) Uani 0.5 1 d G U P A 2
H59A H 0.215776 0.330183 0.627273 0.032 Uiso 0.5 1 calc R U P A 2
C60A C 0.1242(15) 0.3462(11) 0.6255(14) 0.038(10) Uani 0.5 1 d G U P A 2
C61A C 0.0697(10) 0.3099(16) 0.6129(19) 0.025(9) Uani 0.5 1 d G U P A 2
H61A H 0.033649 0.330182 0.629604 0.030 Uiso 0.5 1 calc R U P A 2
C62A C 0.0679(10) 0.2438(16) 0.576(2) 0.052(13) Uani 0.5 1 d G U P A 2
C63A C 0.1207(17) 0.2141(12) 0.5516(17) 0.044(13) Uani 0.5 1 d G U P A 2
H63A H 0.119496 0.168953 0.526373 0.052 Uiso 0.5 1 calc R U P A 2
C64A C 0.120(3) 0.419(3) 0.662(3) 0.086(17) Uani 0.5 1 d . U P A 2
H64D H 0.078463 0.428263 0.674520 0.129 Uiso 0.5 1 calc R U P A 2
H64E H 0.146340 0.419085 0.706348 0.129 Uiso 0.5 1 calc R U P A 2
H64F H 0.133243 0.457953 0.630378 0.129 Uiso 0.5 1 calc R U P A 2
C65A C 0.011(2) 0.207(3) 0.562(3) 0.078(15) Uani 0.5 1 d . U P A 2
H65D H 0.018274 0.161724 0.535409 0.118 Uiso 0.5 1 calc R U P A 2
H65E H -0.006600 0.195638 0.607085 0.118 Uiso 0.5 1 calc R U P A 2
H65F H -0.015745 0.238940 0.532872 0.118 Uiso 0.5 1 calc R U P A 2
N1 N 0.7471(6) 0.0903(7) 0.6377(7) 0.023(3) Uani 1 1 d . . . . .
N2 N 0.7131(6) 0.0123(7) 0.5626(7) 0.019(3) Uani 1 1 d . . . . .
N3 N 0.6145(5) 0.0763(7) 0.6461(7) 0.018(3) Uani 1 1 d . . . . .
N4 N 0.2196(6) 0.4967(7) 0.4082(8) 0.027(4) Uani 1 1 d . . . . .
N5 N 0.2464(6) 0.4078(7) 0.3406(7) 0.019(3) Uani 1 1 d . . . . .
N6 N 0.1144(6) 0.4351(7) 0.3237(7) 0.025(3) Uani 1 1 d . . . . .
F1 F 0.1988(5) 0.7071(6) 0.6022(6) 0.048(3) Uani 1 1 d . . . . .
F2 F 0.3195(5) 0.3096(6) 0.5275(7) 0.065(4) Uani 1 1 d . . . . .
F3 F 0.0780(5) 0.8501(6) 0.5865(7) 0.069(4) Uani 1 1 d . . . . .
F4 F 0.1306(6) 0.7629(8) 0.4967(6) 0.081(5) Uani 1 1 d . . . . .
F5 F 0.4397(6) 0.3145(9) 0.5444(7) 0.092(5) Uani 1 1 d . . . . .
F6 F 0.1468(7) 0.7917(7) 0.6915(6) 0.086(5) Uani 1 1 d . . . . .
F7 F 0.3161(5) 0.3009(7) 0.6695(7) 0.073(4) Uani 1 1 d . . . . .
F8 F 0.4318(6) 0.3015(7) 0.6831(6) 0.071(4) Uani 1 1 d . . . . .
F9 F 0.3806(8) 0.2060(6) 0.5970(7) 0.093(5) Uani 1 1 d . . . . .
F10 F 0.3755(7) 0.4071(6) 0.6109(7) 0.086(5) Uani 1 1 d . . . . .
F11 F 0.0823(6) 0.7075(8) 0.6093(8) 0.094(5) Uani 1 1 d . . . . .
F12 F 0.1950(6) 0.8493(7) 0.5791(8) 0.092(5) Uani 1 1 d . . . . .
Si1 Si 0.6730(2) 0.0921(2) 0.5929(2) 0.0194(11) Uani 1 1 d . . . . .
Si2 Si 0.5501(2) 0.1331(3) 0.6316(3) 0.0284(12) Uani 1 1 d . . . . .
Si3 Si 0.6147(2) 0.0107(3) 0.7155(3) 0.0313(13) Uani 1 1 d . . . . .
Si4 Si 0.1749(2) 0.4186(3) 0.3810(3) 0.0236(11) Uani 1 1 d . . . . .
Si5 Si 0.1155(2) 0.5012(3) 0.2527(3) 0.0300(12) Uani 1 1 d . . . . .
Si6 Si 0.0468(2) 0.3894(3) 0.3410(3) 0.0299(12) Uani 1 1 d . . . . .
Sb1 Sb 0.13771(5) 0.77752(6) 0.59423(7) 0.0286(3) Uani 1 1 d . . . . .
Sb2 Sb 0.37694(5) 0.30649(6) 0.60468(6) 0.0286(3) Uani 1 1 d . . . . .
Au1 Au 0.66119(3) 0.17895(4) 0.50688(4) 0.02436(18) Uani 1 1 d . . . . .
Au2 Au 0.16711(3) 0.34215(4) 0.47513(4) 0.0331(2) 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
C1 N1 1.319(19) . ?
C1 N2 1.326(19) . ?
C1 C2 1.50(2) . ?
C1 Si1 2.260(16) . ?
C2 C7 1.39(2) . ?
C2 C3 1.40(2) . ?
C3 C4 1.37(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.37(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.38(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.35(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.47(2) . ?
C8 C11 1.52(2) . ?
C8 C10 1.52(3) . ?
C8 N1 1.528(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.45(2) . ?
C12 C15 1.51(2) . ?
C12 C13 1.52(2) . ?
C12 C14 1.53(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C22 1.39(2) . ?
C16 C17 1.43(2) . ?
C16 Au1 2.307(15) . ?
C16 H16 1.0000 . ?
C17 C18 1.37(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.40(2) . ?
C18 H18 0.9500 . ?
C19 C21 1.34(2) . ?
C19 C20 1.51(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.35(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.53(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si2 1.875(17) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si2 1.854(18) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si2 1.85(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si3 1.851(18) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si3 1.855(19) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si3 1.87(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 N5 1.36(2) . ?
C31 N4 1.37(2) . ?
C31 C32 1.49(2) . ?
C31 Si4 2.260(17) . ?
C32 C33 1.36(2) . ?
C32 C37 1.36(2) . ?
C33 C34 1.37(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.39(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.38(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.38(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 N4 1.48(2) . ?
C38 C40 1.50(2) . ?
C38 C41 1.52(2) . ?
C38 C39 1.56(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N5 1.47(2) . ?
C42 C43 1.49(2) . ?
C42 C44 1.53(2) . ?
C42 C45 1.54(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C52 Si5 1.864(17) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 Si5 1.87(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 Si5 1.861(18) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 Si6 1.86(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 Si6 1.866(19) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 Si6 1.846(19) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C58 Au2 2.35(3) . ?
C58 H58 1.0000 . ?
C59 C64 1.38(5) . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 C65 1.61(5) . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 Au2 2.61(3) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C58A C59A 1.3900 . ?
C58A C63A 1.3900 . ?
C58A Au2 2.36(3) . ?
C58A H58A 1.0000 . ?
C59A C60A 1.3900 . ?
C59A Au2 2.40(3) . ?
C59A H59A 1.0000 . ?
C60A C61A 1.3900 . ?
C60A C64A 1.51(5) . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A C65A 1.43(5) . ?
C63A H63A 0.9500 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
N1 Si1 1.809(13) . ?
N2 Si1 1.815(13) . ?
N3 Si1 1.701(12) . ?
N3 Si3 1.764(13) . ?
N3 Si2 1.778(13) . ?
N4 Si4 1.798(13) . ?
N5 Si4 1.805(13) . ?
N6 Si4 1.701(14) . ?
N6 Si6 1.762(13) . ?
N6 Si5 1.795(13) . ?
F1 Sb1 1.869(10) . ?
F2 Sb2 1.876(11) . ?
F3 Sb1 1.876(10) . ?
F4 Sb1 1.841(12) . ?
F5 Sb2 1.844(12) . ?
F6 Sb1 1.836(11) . ?
F7 Sb2 1.864(11) . ?
F8 Sb2 1.857(11) . ?
F9 Sb2 1.844(12) . ?
F10 Sb2 1.842(12) . ?
F11 Sb1 1.807(12) . ?
F12 Sb1 1.859(11) . ?
Si1 Au1 2.265(5) . ?
Si4 Au2 2.260(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
N1 C1 N2 106.0(13) . . ?
N1 C1 C2 126.5(15) . . ?
N2 C1 C2 127.5(14) . . ?
N1 C1 Si1 53.2(8) . . ?
N2 C1 Si1 53.4(8) . . ?
C2 C1 Si1 172.5(12) . . ?
C7 C2 C3 117.9(15) . . ?
C7 C2 C1 122.1(15) . . ?
C3 C2 C1 120.0(14) . . ?
C4 C3 C2 119.0(18) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 122.5(19) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 118.1(18) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 121.0(19) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 121.3(18) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C9 C8 C11 111.3(16) . . ?
C9 C8 C10 112.1(17) . . ?
C11 C8 C10 107.7(15) . . ?
C9 C8 N1 111.4(14) . . ?
C11 C8 N1 103.3(13) . . ?
C10 C8 N1 110.7(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C15 106.5(14) . . ?
N2 C12 C13 112.7(15) . . ?
C15 C12 C13 107.8(17) . . ?
N2 C12 C14 111.9(15) . . ?
C15 C12 C14 109.7(17) . . ?
C13 C12 C14 108.1(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C16 C17 116.5(15) . . ?
C22 C16 Au1 94.1(10) . . ?
C17 C16 Au1 90.6(10) . . ?
C22 C16 H16 116.7 . . ?
C17 C16 H16 116.7 . . ?
Au1 C16 H16 116.7 . . ?
C18 C17 C16 119.9(16) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.3(17) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C21 C19 C18 119.7(17) . . ?
C21 C19 C20 123.1(17) . . ?
C18 C19 C20 117.2(17) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 C22 121.4(17) . . ?
C19 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C16 121.9(17) . . ?
C21 C22 C23 119.2(17) . . ?
C16 C22 C23 118.8(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C31 N4 104.8(14) . . ?
N5 C31 C32 126.0(15) . . ?
N4 C31 C32 129.2(16) . . ?
N5 C31 Si4 53.0(8) . . ?
N4 C31 Si4 52.7(8) . . ?
C32 C31 Si4 171.7(13) . . ?
C33 C32 C37 119.4(16) . . ?
C33 C32 C31 120.0(16) . . ?
C37 C32 C31 120.6(16) . . ?
C32 C33 C34 121.8(19) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 119.2(18) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 118.7(17) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C37 120.8(18) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 119.8(16) . . ?
C32 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
N4 C38 C40 111.7(14) . . ?
N4 C38 C41 104.1(14) . . ?
C40 C38 C41 110.9(17) . . ?
N4 C38 C39 109.8(15) . . ?
C40 C38 C39 110.4(15) . . ?
C41 C38 C39 109.7(15) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 C43 111.1(14) . . ?
N5 C42 C44 112.1(15) . . ?
C43 C42 C44 111.2(15) . . ?
N5 C42 C45 103.6(13) . . ?
C43 C42 C45 111.1(16) . . ?
C44 C42 C45 107.5(15) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si5 C54 H54A 109.5 . . ?
Si5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si6 C55 H55A 109.5 . . ?
Si6 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si6 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si6 C56 H56A 109.5 . . ?
Si6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si6 C57 H57A 109.5 . . ?
Si6 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si6 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 120.0 . . ?
C59 C58 Au2 98.0(15) . . ?
C63 C58 Au2 84.4(14) . . ?
C59 C58 H58 116.0 . . ?
C63 C58 H58 116.0 . . ?
Au2 C58 H58 116.0 . . ?
C64 C59 C60 114(4) . . ?
C64 C59 C58 126(4) . . ?
C60 C59 C58 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 C65 115(4) . . ?
C60 C61 C65 125(4) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 Au2 107.6(12) . . ?
C58 C63 Au2 63.6(12) . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
Au2 C63 H63 98.1 . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C59A C58A C63A 120.0 . . ?
C59A C58A Au2 74.5(12) . . ?
C63A C58A Au2 100.7(13) . . ?
C59A C58A H58A 117.3 . . ?
C63A C58A H58A 117.3 . . ?
Au2 C58A H58A 117.3 . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A Au2 102.1(11) . . ?
C58A C59A Au2 71.6(12) . . ?
C60A C59A H59A 117.5 . . ?
C58A C59A H59A 117.5 . . ?
Au2 C59A H59A 117.5 . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A C64A 125(3) . . ?
C61A C60A C64A 115(3) . . ?
C60A C61A C62A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A C65A 120(3) . . ?
C63A C62A C65A 120(3) . . ?
C62A C63A C58A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C58A C63A H63A 120.0 . . ?
C60A C64A H64D 109.5 . . ?
C60A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C60A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C62A C65A H65D 109.5 . . ?
C62A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C62A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C1 N1 C8 131.1(14) . . ?
C1 N1 Si1 91.1(10) . . ?
C8 N1 Si1 137.1(11) . . ?
C1 N2 C12 131.0(13) . . ?
C1 N2 Si1 90.6(10) . . ?
C12 N2 Si1 135.4(11) . . ?
Si1 N3 Si3 124.9(7) . . ?
Si1 N3 Si2 116.4(7) . . ?
Si3 N3 Si2 118.6(7) . . ?
C31 N4 C38 129.0(14) . . ?
C31 N4 Si4 90.1(10) . . ?
C38 N4 Si4 136.3(12) . . ?
C31 N5 C42 131.6(14) . . ?
C31 N5 Si4 90.0(10) . . ?
C42 N5 Si4 136.4(11) . . ?
Si4 N6 Si6 116.9(8) . . ?
Si4 N6 Si5 122.9(7) . . ?
Si6 N6 Si5 120.0(8) . . ?
N3 Si1 N1 115.5(7) . . ?
N3 Si1 N2 116.6(6) . . ?
N1 Si1 N2 71.3(6) . . ?
N3 Si1 C1 126.3(6) . . ?
N1 Si1 C1 35.7(6) . . ?
N2 Si1 C1 35.9(6) . . ?
N3 Si1 Au1 118.1(5) . . ?
N1 Si1 Au1 114.2(5) . . ?
N2 Si1 Au1 112.5(5) . . ?
C1 Si1 Au1 115.6(4) . . ?
N3 Si2 C26 113.0(7) . . ?
N3 Si2 C25 110.1(7) . . ?
C26 Si2 C25 105.1(10) . . ?
N3 Si2 C24 110.5(7) . . ?
C26 Si2 C24 105.7(10) . . ?
C25 Si2 C24 112.5(9) . . ?
N3 Si3 C27 110.5(8) . . ?
N3 Si3 C28 109.2(8) . . ?
C27 Si3 C28 112.4(10) . . ?
N3 Si3 C29 113.7(7) . . ?
C27 Si3 C29 105.4(10) . . ?
C28 Si3 C29 105.6(9) . . ?
N6 Si4 N4 116.3(7) . . ?
N6 Si4 N5 116.1(7) . . ?
N4 Si4 N5 73.7(6) . . ?
N6 Si4 C31 128.1(6) . . ?
N4 Si4 C31 37.2(6) . . ?
N5 Si4 C31 37.0(6) . . ?
N6 Si4 Au2 120.6(5) . . ?
N4 Si4 Au2 109.5(5) . . ?
N5 Si4 Au2 111.3(5) . . ?
C31 Si4 Au2 111.2(5) . . ?
N6 Si5 C54 108.3(8) . . ?
N6 Si5 C52 112.3(7) . . ?
C54 Si5 C52 107.9(9) . . ?
N6 Si5 C53 111.4(8) . . ?
C54 Si5 C53 111.4(9) . . ?
C52 Si5 C53 105.5(9) . . ?
N6 Si6 C57 109.4(8) . . ?
N6 Si6 C55 113.5(8) . . ?
C57 Si6 C55 105.4(10) . . ?
N6 Si6 C56 110.9(8) . . ?
C57 Si6 C56 111.8(10) . . ?
C55 Si6 C56 105.7(10) . . ?
F11 Sb1 F6 89.2(7) . . ?
F11 Sb1 F4 91.6(7) . . ?
F6 Sb1 F4 178.5(6) . . ?
F11 Sb1 F12 179.7(7) . . ?
F6 Sb1 F12 90.6(7) . . ?
F4 Sb1 F12 88.6(7) . . ?
F11 Sb1 F1 89.9(6) . . ?
F6 Sb1 F1 88.7(5) . . ?
F4 Sb1 F1 90.1(5) . . ?
F12 Sb1 F1 89.9(5) . . ?
F11 Sb1 F3 91.6(6) . . ?
F6 Sb1 F3 91.0(6) . . ?
F4 Sb1 F3 90.2(5) . . ?
F12 Sb1 F3 88.6(6) . . ?
F1 Sb1 F3 178.5(6) . . ?
F10 Sb2 F5 88.6(7) . . ?
F10 Sb2 F9 178.2(7) . . ?
F5 Sb2 F9 89.7(7) . . ?
F10 Sb2 F8 90.7(6) . . ?
F5 Sb2 F8 90.0(6) . . ?
F9 Sb2 F8 89.0(6) . . ?
F10 Sb2 F7 89.9(6) . . ?
F5 Sb2 F7 176.9(6) . . ?
F9 Sb2 F7 91.9(7) . . ?
F8 Sb2 F7 87.3(6) . . ?
F10 Sb2 F2 90.3(6) . . ?
F5 Sb2 F2 92.0(6) . . ?
F9 Sb2 F2 90.1(6) . . ?
F8 Sb2 F2 177.8(6) . . ?
F7 Sb2 F2 90.7(6) . . ?
Si1 Au1 C16 173.6(4) . . ?
Si4 Au2 C58 168.8(7) . . ?
Si4 Au2 C58A 168.8(4) . . ?
Si4 Au2 C59A 151.4(6) . . ?
C58A Au2 C59A 33.9(4) . . ?
Si4 Au2 C63 157.9(7) . . ?
C58 Au2 C63 32.0(4) . . ?

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
N1 C1 C2 C7 -84(2) . . . . ?
N2 C1 C2 C7 94(2) . . . . ?
N1 C1 C2 C3 97(2) . . . . ?
N2 C1 C2 C3 -84(2) . . . . ?
C7 C2 C3 C4 4(3) . . . . ?
C1 C2 C3 C4 -177.9(16) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C3 C4 C5 C6 3(3) . . . . ?
C4 C5 C6 C7 -4(3) . . . . ?
C5 C6 C7 C2 5(3) . . . . ?
C3 C2 C7 C6 -5(3) . . . . ?
C1 C2 C7 C6 176.6(17) . . . . ?
C22 C16 C17 C18 2(2) . . . . ?
Au1 C16 C17 C18 -92.7(15) . . . . ?
C16 C17 C18 C19 -5(2) . . . . ?
C17 C18 C19 C21 4(3) . . . . ?
C17 C18 C19 C20 -176.3(17) . . . . ?
C18 C19 C21 C22 -1(3) . . . . ?
C20 C19 C21 C22 179.7(18) . . . . ?
C19 C21 C22 C16 -2(3) . . . . ?
C19 C21 C22 C23 -178.0(17) . . . . ?
C17 C16 C22 C21 1(2) . . . . ?
Au1 C16 C22 C21 93.9(16) . . . . ?
C17 C16 C22 C23 177.2(15) . . . . ?
Au1 C16 C22 C23 -90.1(15) . . . . ?
N5 C31 C32 C33 101(2) . . . . ?
N4 C31 C32 C33 -79(2) . . . . ?
N5 C31 C32 C37 -80(2) . . . . ?
N4 C31 C32 C37 100(2) . . . . ?
C37 C32 C33 C34 5(3) . . . . ?
C31 C32 C33 C34 -175.7(17) . . . . ?
C32 C33 C34 C35 -4(3) . . . . ?
C33 C34 C35 C36 -1(3) . . . . ?
C34 C35 C36 C37 4(3) . . . . ?
C33 C32 C37 C36 -1(3) . . . . ?
C31 C32 C37 C36 179.3(17) . . . . ?
C35 C36 C37 C32 -3(3) . . . . ?
C63 C58 C59 C64 179(4) . . . . ?
Au2 C58 C59 C64 -93(3) . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
Au2 C58 C59 C60 88.1(12) . . . . ?
C64 C59 C60 C61 -179(3) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C59 C60 C61 C65 172(4) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C65 C61 C62 C63 -173(3) . . . . ?
C61 C62 C63 C58 0.0 . . . . ?
C61 C62 C63 Au2 -69.2(13) . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
Au2 C58 C63 C62 -96.0(14) . . . . ?
C59 C58 C63 Au2 96.0(14) . . . . ?
C63A C58A C59A C60A 0.0 . . . . ?
Au2 C58A C59A C60A 93.6(12) . . . . ?
C63A C58A C59A Au2 -93.6(12) . . . . ?
C58A C59A C60A C61A 0.0 . . . . ?
Au2 C59A C60A C61A 75.6(13) . . . . ?
C58A C59A C60A C64A -176(4) . . . . ?
Au2 C59A C60A C64A -101(3) . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C64A C60A C61A C62A 177(3) . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C60A C61A C62A C65A -179(4) . . . . ?
C61A C62A C63A C58A 0.0 . . . . ?
C65A C62A C63A C58A 179(4) . . . . ?
C59A C58A C63A C62A 0.0 . . . . ?
Au2 C58A C63A C62A -78.2(11) . . . . ?
N2 C1 N1 C8 179.8(15) . . . . ?
C2 C1 N1 C8 -1(3) . . . . ?
Si1 C1 N1 C8 -171.9(19) . . . . ?
N2 C1 N1 Si1 -8.2(12) . . . . ?
C2 C1 N1 Si1 170.7(14) . . . . ?
C9 C8 N1 C1 -62(2) . . . . ?
C11 C8 N1 C1 178.3(17) . . . . ?
C10 C8 N1 C1 63(2) . . . . ?
C9 C8 N1 Si1 129.7(15) . . . . ?
C11 C8 N1 Si1 10(2) . . . . ?
C10 C8 N1 Si1 -104.9(18) . . . . ?
N1 C1 N2 C12 170.6(15) . . . . ?
C2 C1 N2 C12 -8(3) . . . . ?
Si1 C1 N2 C12 162.4(19) . . . . ?
N1 C1 N2 Si1 8.2(12) . . . . ?
C2 C1 N2 Si1 -170.7(15) . . . . ?
C15 C12 N2 C1 -172.8(17) . . . . ?
C13 C12 N2 C1 -55(2) . . . . ?
C14 C12 N2 C1 67(2) . . . . ?
C15 C12 N2 Si1 -18(2) . . . . ?
C13 C12 N2 Si1 99.7(18) . . . . ?
C14 C12 N2 Si1 -138.2(16) . . . . ?
N5 C31 N4 C38 168.7(16) . . . . ?
C32 C31 N4 C38 -11(3) . . . . ?
Si4 C31 N4 C38 159(2) . . . . ?
N5 C31 N4 Si4 10.1(13) . . . . ?
C32 C31 N4 Si4 -169.7(17) . . . . ?
C40 C38 N4 C31 -53(2) . . . . ?
C41 C38 N4 C31 -172.4(17) . . . . ?
C39 C38 N4 C31 70(2) . . . . ?
C40 C38 N4 Si4 95.4(19) . . . . ?
C41 C38 N4 Si4 -24(2) . . . . ?
C39 C38 N4 Si4 -141.8(15) . . . . ?
N4 C31 N5 C42 -175.9(16) . . . . ?
C32 C31 N5 C42 4(3) . . . . ?
Si4 C31 N5 C42 -166(2) . . . . ?
N4 C31 N5 Si4 -10.1(13) . . . . ?
C32 C31 N5 Si4 169.8(16) . . . . ?
C43 C42 N5 C31 84(2) . . . . ?
C44 C42 N5 C31 -41(2) . . . . ?
C45 C42 N5 C31 -156.8(17) . . . . ?
C43 C42 N5 Si4 -75(2) . . . . ?
C44 C42 N5 Si4 159.6(13) . . . . ?
C45 C42 N5 Si4 44(2) . . . . ?
Si3 N3 Si1 N1 -40.2(11) . . . . ?
Si2 N3 Si1 N1 137.5(7) . . . . ?
Si3 N3 Si1 N2 40.7(11) . . . . ?
Si2 N3 Si1 N2 -141.5(7) . . . . ?
Si3 N3 Si1 C1 -0.2(13) . . . . ?
Si2 N3 Si1 C1 177.5(7) . . . . ?
Si3 N3 Si1 Au1 179.6(6) . . . . ?
Si2 N3 Si1 Au1 -2.7(10) . . . . ?
C1 N1 Si1 N3 117.4(10) . . . . ?
C8 N1 Si1 N3 -71.6(17) . . . . ?
C1 N1 Si1 N2 6.1(9) . . . . ?
C8 N1 Si1 N2 177.2(17) . . . . ?
C8 N1 Si1 C1 171(2) . . . . ?
C1 N1 Si1 Au1 -100.8(9) . . . . ?
C8 N1 Si1 Au1 70.2(17) . . . . ?
C1 N2 Si1 N3 -115.9(10) . . . . ?
C12 N2 Si1 N3 83.2(17) . . . . ?
C1 N2 Si1 N1 -6.1(9) . . . . ?
C12 N2 Si1 N1 -167.0(17) . . . . ?
C12 N2 Si1 C1 -161(2) . . . . ?
C1 N2 Si1 Au1 103.1(9) . . . . ?
C12 N2 Si1 Au1 -57.9(17) . . . . ?
Si1 N3 Si2 C26 -179.8(10) . . . . ?
Si3 N3 Si2 C26 -1.9(13) . . . . ?
Si1 N3 Si2 C25 63.1(10) . . . . ?
Si3 N3 Si2 C25 -119.1(9) . . . . ?
Si1 N3 Si2 C24 -61.7(11) . . . . ?
Si3 N3 Si2 C24 116.1(10) . . . . ?
Si1 N3 Si3 C27 -123.3(10) . . . . ?
Si2 N3 Si3 C27 59.0(11) . . . . ?
Si1 N3 Si3 C28 112.6(11) . . . . ?
Si2 N3 Si3 C28 -65.1(11) . . . . ?
Si1 N3 Si3 C29 -5.1(13) . . . . ?
Si2 N3 Si3 C29 177.3(9) . . . . ?
Si6 N6 Si4 N4 -137.3(8) . . . . ?
Si5 N6 Si4 N4 37.6(12) . . . . ?
Si6 N6 Si4 N5 138.8(8) . . . . ?
Si5 N6 Si4 N5 -46.3(11) . . . . ?
Si6 N6 Si4 C31 -179.5(8) . . . . ?
Si5 N6 Si4 C31 -4.6(14) . . . . ?
Si6 N6 Si4 Au2 -0.6(11) . . . . ?
Si5 N6 Si4 Au2 174.3(6) . . . . ?
C31 N4 Si4 N6 -119.1(11) . . . . ?
C38 N4 Si4 N6 85.1(18) . . . . ?
C31 N4 Si4 N5 -7.7(10) . . . . ?
C38 N4 Si4 N5 -163.4(18) . . . . ?
C38 N4 Si4 C31 -156(2) . . . . ?
C31 N4 Si4 Au2 99.7(10) . . . . ?
C38 N4 Si4 Au2 -56.1(17) . . . . ?
C31 N5 Si4 N6 119.5(10) . . . . ?
C42 N5 Si4 N6 -75.9(17) . . . . ?
C31 N5 Si4 N4 7.7(10) . . . . ?
C42 N5 Si4 N4 172.3(17) . . . . ?
C42 N5 Si4 C31 165(2) . . . . ?
C31 N5 Si4 Au2 -97.4(9) . . . . ?
C42 N5 Si4 Au2 67.2(17) . . . . ?
Si4 N6 Si5 C54 -111.2(11) . . . . ?
Si6 N6 Si5 C54 63.5(11) . . . . ?
Si4 N6 Si5 C52 7.8(13) . . . . ?
Si6 N6 Si5 C52 -177.4(9) . . . . ?
Si4 N6 Si5 C53 125.9(10) . . . . ?
Si6 N6 Si5 C53 -59.3(12) . . . . ?
Si4 N6 Si6 C57 -61.0(12) . . . . ?
Si5 N6 Si6 C57 123.9(10) . . . . ?
Si4 N6 Si6 C55 -178.4(10) . . . . ?
Si5 N6 Si6 C55 6.6(13) . . . . ?
Si4 N6 Si6 C56 62.8(11) . . . . ?
Si5 N6 Si6 C56 -112.3(10) . . . . ?

_refine_diff_density_max         2.265
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.252

####################################################################### 
# 
# 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_Q1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1990448'
loop_
_audit_author_name
_audit_author_address
'Nasrina Parvin'
;IISER Pune
India
;
_audit_update_record             
;
2020-03-14 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H46 Co N3 O Si3'
_chemical_formula_sum            'C27 H46 Co N3 O Si3'
_chemical_formula_weight         571.87

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'
Co Co 0.3494 0.9721 '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'
Si Si 0.0817 0.0704 '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                   9.741(9)
_cell_length_b                   17.157(15)
_cell_length_c                   18.969(15)
_cell_angle_alpha                102.473(13)
_cell_angle_beta                 91.56(2)
_cell_angle_gamma                91.73(2)
_cell_volume                     3092(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.17

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   0.5633
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.695
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Sheldrick, G. M. (2012) SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85325
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_av_R_equivalents  0.1194
_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       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.201
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11186
_reflns_number_gt                8239
_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-2014 (Sheldrick 2014)'
_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)+(0.2000P)²] 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         11186
_refine_ls_number_parameters     655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1738
_refine_ls_R_factor_gt           0.1474
_refine_ls_wR_factor_ref         0.4128
_refine_ls_wR_factor_gt          0.3961
_refine_ls_goodness_of_fit_ref   1.696
_refine_ls_restrained_S_all      1.696
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002

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
Co2 Co 0.38660(12) 1.05521(7) 0.23174(7) 0.0237(4) Uani 1 1 d . . . . .
Si7 Si 0.6867(2) 0.53111(13) 0.29018(11) 0.0152(5) Uani 1 1 d . . . . .
Si1 Si 0.2068(2) 0.97457(13) 0.21195(12) 0.0162(5) Uani 1 1 d . . . . .
Si5 Si 0.5716(3) 0.69890(14) 0.35865(13) 0.0212(6) Uani 1 1 d . . . . .
Si2 Si 0.0669(3) 0.80712(14) 0.14436(13) 0.0212(6) Uani 1 1 d . . . . .
Si3 Si 0.3168(3) 0.86351(15) 0.07888(13) 0.0244(6) Uani 1 1 d . . . . .
Si6 Si 0.8201(3) 0.63994(14) 0.42317(12) 0.0224(6) Uani 1 1 d . . . . .
N6 N 0.5093(7) 0.4856(4) 0.2847(3) 0.0141(14) Uani 1 1 d . . . . .
N3 N 0.0349(7) 1.0183(4) 0.2158(4) 0.0195(15) Uani 1 1 d . . . . .
N4 N 0.1226(7) 0.9685(4) 0.2993(4) 0.0183(15) Uani 1 1 d . . . . .
O2 O 1.0199(7) 0.5827(4) 0.2466(4) 0.0368(17) Uani 1 1 d . . . . .
O1 O 0.5412(7) 0.9226(4) 0.2540(4) 0.0378(17) Uani 1 1 d . . . . .
N7 N 0.5968(7) 0.5399(4) 0.2023(3) 0.0161(15) Uani 1 1 d . . . . .
N8 N 0.6902(7) 0.6223(4) 0.3535(3) 0.0183(15) Uani 1 1 d . . . . .
N5 N 0.1955(7) 0.8827(4) 0.1482(3) 0.0171(15) Uani 1 1 d . . . . .
C00H C 0.0216(9) 1.0137(5) 0.2840(5) 0.0202(18) Uani 1 1 d . . . . .
C00I C 0.3783(9) 0.4567(5) 0.1653(4) 0.0221(19) Uani 1 1 d . . . . .
C00J C 0.4917(9) 0.4951(5) 0.2179(4) 0.0181(18) Uani 1 1 d . . . . .
C00K C 0.4139(9) 0.4530(5) 0.3332(4) 0.0217(19) Uani 1 1 d . . . . .
C00L C -0.0851(9) 1.0524(5) 0.3347(4) 0.022(2) Uani 1 1 d . . . . .
C00M C -0.0587(9) 1.0533(5) 0.1677(4) 0.0215(19) Uani 1 1 d . . . . .
C00N C 0.3905(10) 0.3771(6) 0.1255(5) 0.031(2) Uani 1 1 d . . . . .
H00N H 0.467008 0.348155 0.132542 0.037 Uiso 1 1 calc R U . . .
C00O C 0.0046(10) 1.0366(6) 0.0938(4) 0.028(2) Uani 1 1 d . . . . .
H00A H 0.090800 1.065930 0.096523 0.042 Uiso 1 1 calc R U . . .
H00B H -0.056476 1.052926 0.059579 0.042 Uiso 1 1 calc R U . . .
H00C H 0.019394 0.980511 0.078733 0.042 Uiso 1 1 calc R U . . .
Co3 Co 0.85630(12) 0.44978(7) 0.26998(6) 0.0214(4) Uani 1 1 d . . . . .
C00Q C -0.2029(9) 1.0121(6) 0.3452(5) 0.029(2) Uani 1 1 d . . . . .
H00Q H -0.216853 0.959226 0.320558 0.034 Uiso 1 1 calc R U . . .
C00R C 0.8707(11) 0.5478(6) 0.4536(5) 0.035(2) Uani 1 1 d . . . . .
H00D H 0.789583 0.518394 0.462069 0.053 Uiso 1 1 calc R U . . .
H00E H 0.925733 0.562620 0.497532 0.053 Uiso 1 1 calc R U . . .
H00F H 0.922593 0.515162 0.416971 0.053 Uiso 1 1 calc R U . . .
C00S C 0.5225(9) 0.5736(5) 0.0863(4) 0.025(2) Uani 1 1 d . . . . .
H00G H 0.461116 0.527691 0.072399 0.038 Uiso 1 1 calc R U . . .
H00H H 0.556649 0.588374 0.043786 0.038 Uiso 1 1 calc R U . . .
H00I H 0.474278 0.617239 0.113949 0.038 Uiso 1 1 calc R U . . .
C00T C 0.4898(10) 0.4653(6) 0.4063(4) 0.030(2) Uani 1 1 d . . . . .
H00J H 0.574630 0.437978 0.400743 0.045 Uiso 1 1 calc R U . . .
H00K H 0.433802 0.444453 0.439298 0.045 Uiso 1 1 calc R U . . .
H00L H 0.508693 0.521372 0.424864 0.045 Uiso 1 1 calc R U . . .
C00U C 0.2619(9) 0.4977(5) 0.1563(4) 0.025(2) Uani 1 1 d . . . . .
H00U H 0.253651 0.549690 0.182443 0.030 Uiso 1 1 calc R U . . .
C00V C 0.6421(9) 0.5539(5) 0.1317(5) 0.0234(19) Uani 1 1 d . . . . .
C00W C 0.3844(11) 0.3644(5) 0.3051(5) 0.030(2) Uani 1 1 d . . . . .
H00M H 0.342137 0.355406 0.257621 0.045 Uiso 1 1 calc R U . . .
H00O H 0.323511 0.344865 0.336903 0.045 Uiso 1 1 calc R U . . .
H00P H 0.468867 0.336697 0.303119 0.045 Uiso 1 1 calc R U . . .
C00X C -0.1993(10) 1.0133(7) 0.1618(5) 0.038(3) Uani 1 1 d . . . . .
H00R H -0.190994 0.956355 0.149286 0.057 Uiso 1 1 calc R U . . .
H00S H -0.253542 1.029984 0.125154 0.057 Uiso 1 1 calc R U . . .
H00T H -0.242966 1.027857 0.207326 0.057 Uiso 1 1 calc R U . . .
C00Y C 0.0512(10) 0.9314(6) 0.4146(5) 0.030(2) Uani 1 1 d . . . . .
H00V H -0.007807 0.975712 0.427556 0.045 Uiso 1 1 calc R U . . .
H00W H 0.086812 0.917205 0.457644 0.045 Uiso 1 1 calc R U . . .
H37 H -0.000183 0.886638 0.385683 0.045 Uiso 1 1 calc R U . . .
C00Z C 0.2811(9) 0.4978(6) 0.3410(5) 0.028(2) Uani 1 1 d . . . . .
H36 H 0.301926 0.554072 0.356699 0.042 Uiso 1 1 calc R U . . .
H00: H 0.225717 0.479984 0.375916 0.042 Uiso 1 1 calc R U . . .
H00 H 0.231763 0.487786 0.295215 0.042 Uiso 1 1 calc R U . . .
C010 C 0.3336(12) 1.1537(6) 0.1887(6) 0.040(3) Uani 1 1 d . . . . .
H010 H 0.274081 1.149021 0.148742 0.048 Uiso 1 1 calc R U . . .
C011 C 0.1702(9) 0.9548(5) 0.3716(4) 0.024(2) Uani 1 1 d . . . . .
C012 C -0.0653(11) 1.1324(6) 0.3719(5) 0.034(2) Uani 1 1 d . . . . .
H012 H 0.014680 1.160777 0.365510 0.040 Uiso 1 1 calc R U . . .
C013 C 0.1489(10) 0.7075(5) 0.1369(5) 0.030(2) Uani 1 1 d . . . . .
H01A H 0.191467 0.692776 0.091126 0.045 Uiso 1 1 calc R U . . .
H01B H 0.079859 0.667648 0.140778 0.045 Uiso 1 1 calc R U . . .
H01C H 0.217179 0.711368 0.175131 0.045 Uiso 1 1 calc R U . . .
C014 C 0.6661(11) 0.7977(5) 0.3642(5) 0.032(2) Uani 1 1 d . . . . .
H01D H 0.727326 0.808799 0.405934 0.049 Uiso 1 1 calc R U . . .
H01E H 0.601083 0.839254 0.367954 0.049 Uiso 1 1 calc R U . . .
H01F H 0.717917 0.795384 0.321507 0.049 Uiso 1 1 calc R U . . .
C015 C -0.0601(10) 0.8020(5) 0.0670(5) 0.033(2) Uani 1 1 d . . . . .
H01G H -0.089138 0.854761 0.066202 0.049 Uiso 1 1 calc R U . . .
H01H H -0.138366 0.768921 0.072960 0.049 Uiso 1 1 calc R U . . .
H01I H -0.017719 0.779638 0.022437 0.049 Uiso 1 1 calc R U . . .
C016 C 0.2866(11) 0.3432(6) 0.0761(5) 0.036(2) Uani 1 1 d . . . . .
H016 H 0.295742 0.292011 0.048314 0.043 Uiso 1 1 calc R U . . .
C017 C 0.4505(10) 0.6893(6) 0.2794(5) 0.035(2) Uani 1 1 d . . . . .
H01J H 0.500728 0.695387 0.237905 0.052 Uiso 1 1 calc R U . . .
H01K H 0.383800 0.729899 0.289530 0.052 Uiso 1 1 calc R U . . .
H01L H 0.404639 0.637579 0.269733 0.052 Uiso 1 1 calc R U . . .
C018 C 0.8666(11) 0.3402(5) 0.1960(6) 0.037(3) Uani 1 1 d . . . . .
H018 H 0.865456 0.333910 0.146055 0.044 Uiso 1 1 calc R U . . .
C019 C 0.9439(11) 0.3574(5) 0.3140(6) 0.037(3) Uani 1 1 d . . . . .
H019 H 1.001183 0.364002 0.355060 0.045 Uiso 1 1 calc R U . . .
C01A C 0.7605(11) 0.7061(5) 0.5097(4) 0.032(2) Uani 1 1 d . . . . .
H01M H 0.745229 0.758612 0.501889 0.047 Uiso 1 1 calc R U . . .
H01N H 0.829661 0.709214 0.547351 0.047 Uiso 1 1 calc R U . . .
H01O H 0.676518 0.683796 0.523633 0.047 Uiso 1 1 calc R U . . .
C01B C 0.1713(11) 0.3837(7) 0.0676(5) 0.038(3) Uani 1 1 d . . . . .
H01P H 0.101878 0.359710 0.034678 0.045 Uiso 1 1 calc R U . . .
C01C C -0.0434(11) 0.8161(6) 0.2236(5) 0.037(2) Uani 1 1 d . . . . .
H01Q H 0.012315 0.813989 0.265645 0.056 Uiso 1 1 calc R U . . .
H01R H -0.110999 0.772959 0.214932 0.056 Uiso 1 1 calc R U . . .
H01S H -0.088521 0.866076 0.231299 0.056 Uiso 1 1 calc R U . . .
C01D C 0.4770(9) 0.9764(5) 0.2434(4) 0.024(2) Uani 1 1 d . . . . .
C01E C 0.8003(12) 0.3492(6) 0.3120(6) 0.040(3) Uani 1 1 d . . . . .
H01T H 0.745685 0.350881 0.351687 0.048 Uiso 1 1 calc R U . . .
C01F C 0.2667(10) 0.8859(6) 0.3554(5) 0.036(2) Uani 1 1 d . . . . .
H01U H 0.218619 0.839826 0.326459 0.054 Uiso 1 1 calc R U . . .
H01V H 0.299078 0.873669 0.399935 0.054 Uiso 1 1 calc R U . . .
H01W H 0.343461 0.900480 0.329697 0.054 Uiso 1 1 calc R U . . .
C01G C 0.7518(11) 0.3379(6) 0.2383(6) 0.038(3) Uani 1 1 d . . . . .
H35 H 0.660610 0.330443 0.221613 0.046 Uiso 1 1 calc R U . . .
C01H C 0.5261(10) 1.1536(6) 0.2592(6) 0.035(2) Uani 1 1 d . . . . .
H34 H 0.617086 1.148774 0.273227 0.042 Uiso 1 1 calc R U . . .
C01I C 0.4141(11) 1.1663(6) 0.3052(6) 0.038(2) Uani 1 1 d . . . . .
H33 H 0.419117 1.173325 0.355197 0.045 Uiso 1 1 calc R U . . .
C01J C 0.9864(10) 0.3538(6) 0.2431(6) 0.035(2) Uani 1 1 d . . . . .
H32 H 1.076472 0.359230 0.229280 0.042 Uiso 1 1 calc R U . . .
C01K C 0.2954(10) 1.1666(5) 0.2636(6) 0.034(2) Uani 1 1 d . . . . .
H31 H 0.206973 1.173846 0.280527 0.041 Uiso 1 1 calc R U . . .
C01L C 0.7132(10) 0.4803(6) 0.0889(5) 0.028(2) Uani 1 1 d . . . . .
H30 H 0.794923 0.471334 0.114996 0.042 Uiso 1 1 calc R U . . .
H18 H 0.737200 0.489407 0.042472 0.042 Uiso 1 1 calc R U . . .
H9 H 0.651865 0.434274 0.082454 0.042 Uiso 1 1 calc R U . . .
C01M C 0.2420(11) 0.7979(6) -0.0057(5) 0.038(2) Uani 1 1 d . . . . .
H29 H 0.202787 0.750018 0.005008 0.057 Uiso 1 1 calc R U . . .
H17 H 0.312991 0.784430 -0.039960 0.057 Uiso 1 1 calc R U . . .
H8 H 0.171887 0.825633 -0.025830 0.057 Uiso 1 1 calc R U . . .
C01N C 0.4539(10) 0.7052(6) 0.4384(5) 0.034(2) Uani 1 1 d . . . . .
H28 H 0.427506 0.652262 0.443170 0.051 Uiso 1 1 calc R U . . .
H16 H 0.373316 0.733332 0.430262 0.051 Uiso 1 1 calc R U . . .
H7 H 0.501704 0.733144 0.481870 0.051 Uiso 1 1 calc R U . . .
C01O C 0.2450(11) 1.0290(6) 0.4150(5) 0.039(3) Uani 1 1 d . . . . .
H27 H 0.320807 1.043064 0.388261 0.059 Uiso 1 1 calc R U . . .
H15 H 0.278718 1.018890 0.460034 0.059 Uiso 1 1 calc R U . . .
H6 H 0.183002 1.072224 0.424102 0.059 Uiso 1 1 calc R U . . .
C01P C 0.4702(10) 0.8101(6) 0.1039(5) 0.037(2) Uani 1 1 d . . . . .
H26 H 0.496023 0.830773 0.153833 0.055 Uiso 1 1 calc R U . . .
H14 H 0.545408 0.818290 0.074331 0.055 Uiso 1 1 calc R U . . .
H5 H 0.447580 0.754021 0.096429 0.055 Uiso 1 1 calc R U . . .
C01Q C -0.0702(11) 1.1455(6) 0.1943(5) 0.036(2) Uani 1 1 d . . . . .
H25 H -0.116445 1.156475 0.239268 0.055 Uiso 1 1 calc R U . . .
H13 H -0.121408 1.166186 0.158946 0.055 Uiso 1 1 calc R U . . .
H4 H 0.020165 1.170377 0.201166 0.055 Uiso 1 1 calc R U . . .
C01R C 0.9757(11) 0.6940(6) 0.3985(5) 0.041(3) Uani 1 1 d . . . . .
H24 H 1.037970 0.655923 0.373806 0.061 Uiso 1 1 calc R U . . .
H12 H 1.020528 0.725116 0.441630 0.061 Uiso 1 1 calc R U . . .
H3 H 0.948340 0.728662 0.367570 0.061 Uiso 1 1 calc R U . . .
C01S C 0.7410(10) 0.6254(6) 0.1484(5) 0.032(2) Uani 1 1 d . . . . .
H23 H 0.692620 0.672099 0.169791 0.048 Uiso 1 1 calc R U . . .
H11 H 0.781036 0.632968 0.104556 0.048 Uiso 1 1 calc R U . . .
H2 H 0.812219 0.616580 0.181460 0.048 Uiso 1 1 calc R U . . .
C01T C 0.3735(12) 0.9549(6) 0.0486(5) 0.044(3) Uani 1 1 d . . . . .
H22 H 0.294639 0.984275 0.040071 0.066 Uiso 1 1 calc R U . . .
H10 H 0.422417 0.940054 0.004692 0.066 Uiso 1 1 calc R U . . .
H1 H 0.432711 0.987602 0.085226 0.066 Uiso 1 1 calc R U . . .
C01U C 0.1570(9) 0.4615(6) 0.1083(5) 0.029(2) Uani 1 1 d . . . . .
H21 H 0.077528 0.488719 0.103174 0.035 Uiso 1 1 calc R U . . .
C01V C 0.4759(12) 1.1496(6) 0.1879(6) 0.039(3) Uani 1 1 d . . . . .
H20 H 0.529008 1.145040 0.147344 0.047 Uiso 1 1 calc R U . . .
C01W C -0.1624(14) 1.1693(6) 0.4175(5) 0.048(3) Uani 1 1 d . . . . .
H19 H -0.148770 1.222361 0.441678 0.057 Uiso 1 1 calc R U . . .
C01X C -0.3029(11) 1.0470(7) 0.3913(5) 0.041(3) Uani 1 1 d . . . . .
H01X H -0.382060 1.018264 0.398206 0.049 Uiso 1 1 calc R U . . .
C01Y C -0.2806(13) 1.1266(8) 0.4270(5) 0.052(4) Uani 1 1 d . . . . .
H01Y H -0.346523 1.151431 0.457822 0.062 Uiso 1 1 calc R U . . .
C1 C 0.9526(9) 0.5295(6) 0.2577(5) 0.026(2) 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
Co2 C01D 1.686(10) . ?
Co2 C010 2.101(9) . ?
Co2 C01H 2.101(9) . ?
Co2 C01I 2.109(10) . ?
Co2 C01K 2.107(9) . ?
Co2 C01V 2.146(10) . ?
Co2 Si1 2.171(3) . ?
Si7 N8 1.754(7) . ?
Si7 N6 1.865(7) . ?
Si7 N7 1.899(6) . ?
Si7 Co3 2.183(3) . ?
Si7 C00J 2.299(8) . ?
Si1 N5 1.766(7) . ?
Si1 N3 1.853(7) . ?
Si1 N4 1.889(7) . ?
Si1 C00H 2.321(9) . ?
Si5 N8 1.764(7) . ?
Si5 C017 1.861(9) . ?
Si5 C014 1.886(10) . ?
Si5 C01N 1.909(10) . ?
Si2 N5 1.765(7) . ?
Si2 C01C 1.853(10) . ?
Si2 C015 1.879(9) . ?
Si2 C013 1.888(9) . ?
Si3 N5 1.776(7) . ?
Si3 C01T 1.857(10) . ?
Si3 C01M 1.865(10) . ?
Si3 C01P 1.879(10) . ?
Si6 N8 1.776(7) . ?
Si6 C01R 1.876(11) . ?
Si6 C00R 1.871(10) . ?
Si6 C01A 1.899(9) . ?
N6 C00J 1.319(10) . ?
N6 C00K 1.503(10) . ?
N3 C00H 1.322(11) . ?
N3 C00M 1.499(10) . ?
N4 C00H 1.335(11) . ?
N4 C011 1.504(10) . ?
O2 C1 1.168(11) . ?
O1 C01D 1.180(11) . ?
N7 C00J 1.339(11) . ?
N7 C00V 1.487(10) . ?
C00H C00L 1.505(12) . ?
C00I C00U 1.377(13) . ?
C00I C00N 1.421(13) . ?
C00I C00J 1.505(11) . ?
C00K C00Z 1.519(13) . ?
C00K C00W 1.514(12) . ?
C00K C00T 1.524(11) . ?
C00L C00Q 1.364(14) . ?
C00L C012 1.407(12) . ?
C00M C00X 1.504(14) . ?
C00M C00O 1.520(12) . ?
C00M C01Q 1.560(12) . ?
C00N C016 1.384(13) . ?
C00N H00N 0.9300 . ?
C00O H00A 0.9600 . ?
C00O H00B 0.9600 . ?
C00O H00C 0.9600 . ?
Co3 C1 1.696(10) . ?
Co3 C01J 2.093(9) . ?
Co3 C01G 2.105(9) . ?
Co3 C018 2.097(9) . ?
Co3 C01E 2.114(10) . ?
Co3 C019 2.134(9) . ?
C00Q C01X 1.388(14) . ?
C00Q H00Q 0.9300 . ?
C00R H00D 0.9600 . ?
C00R H00E 0.9600 . ?
C00R H00F 0.9600 . ?
C00S C00V 1.519(12) . ?
C00S H00G 0.9600 . ?
C00S H00H 0.9600 . ?
C00S H00I 0.9600 . ?
C00T H00J 0.9600 . ?
C00T H00K 0.9600 . ?
C00T H00L 0.9600 . ?
C00U C01U 1.387(12) . ?
C00U H00U 0.9300 . ?
C00V C01S 1.509(12) . ?
C00V C01L 1.541(13) . ?
C00W H00M 0.9600 . ?
C00W H00O 0.9600 . ?
C00W H00P 0.9600 . ?
C00X H00R 0.9600 . ?
C00X H00S 0.9600 . ?
C00X H00T 0.9600 . ?
C00Y C011 1.529(13) . ?
C00Y H00V 0.9600 . ?
C00Y H00W 0.9600 . ?
C00Y H37 0.9600 . ?
C00Z H36 0.9600 . ?
C00Z H00: 0.9600 . ?
C00Z H00 0.9600 . ?
C010 C01V 1.390(15) . ?
C010 C01K 1.449(15) . ?
C010 H010 0.9300 . ?
C011 C01O 1.513(12) . ?
C011 C01F 1.517(13) . ?
C012 C01W 1.374(15) . ?
C012 H012 0.9300 . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
C015 H01G 0.9600 . ?
C015 H01H 0.9600 . ?
C015 H01I 0.9600 . ?
C016 C01B 1.363(15) . ?
C016 H016 0.9300 . ?
C017 H01J 0.9600 . ?
C017 H01K 0.9600 . ?
C017 H01L 0.9600 . ?
C018 C01G 1.398(16) . ?
C018 C01J 1.432(14) . ?
C018 H018 0.9300 . ?
C019 C01E 1.400(15) . ?
C019 C01J 1.407(15) . ?
C019 H019 0.9300 . ?
C01A H01M 0.9600 . ?
C01A H01N 0.9600 . ?
C01A H01O 0.9600 . ?
C01B C01U 1.404(14) . ?
C01B H01P 0.9300 . ?
C01C H01Q 0.9600 . ?
C01C H01R 0.9600 . ?
C01C H01S 0.9600 . ?
C01E C01G 1.435(15) . ?
C01E H01T 0.9300 . ?
C01F H01U 0.9600 . ?
C01F H01V 0.9600 . ?
C01F H01W 0.9600 . ?
C01G H35 0.9300 . ?
C01H C01I 1.408(15) . ?
C01H C01V 1.411(15) . ?
C01H H34 0.9300 . ?
C01I C01K 1.383(14) . ?
C01I H33 0.9300 . ?
C01J H32 0.9300 . ?
C01K H31 0.9300 . ?
C01L H30 0.9600 . ?
C01L H18 0.9600 . ?
C01L H9 0.9600 . ?
C01M H29 0.9600 . ?
C01M H17 0.9600 . ?
C01M H8 0.9600 . ?
C01N H28 0.9600 . ?
C01N H16 0.9600 . ?
C01N H7 0.9600 . ?
C01O H27 0.9600 . ?
C01O H15 0.9600 . ?
C01O H6 0.9600 . ?
C01P H26 0.9600 . ?
C01P H14 0.9600 . ?
C01P H5 0.9600 . ?
C01Q H25 0.9600 . ?
C01Q H13 0.9600 . ?
C01Q H4 0.9600 . ?
C01R H24 0.9600 . ?
C01R H12 0.9600 . ?
C01R H3 0.9600 . ?
C01S H23 0.9600 . ?
C01S H11 0.9600 . ?
C01S H2 0.9600 . ?
C01T H22 0.9600 . ?
C01T H10 0.9600 . ?
C01T H1 0.9600 . ?
C01U H21 0.9300 . ?
C01V H20 0.9300 . ?
C01W C01Y 1.384(18) . ?
C01W H19 0.9300 . ?
C01X C01Y 1.395(17) . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?

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
C01D Co2 C010 157.9(5) . . ?
C01D Co2 C01H 104.9(4) . . ?
C010 Co2 C01H 65.5(4) . . ?
C01D Co2 C01I 120.3(4) . . ?
C010 Co2 C01I 65.8(4) . . ?
C01H Co2 C01I 39.1(4) . . ?
C01D Co2 C01K 155.9(4) . . ?
C010 Co2 C01K 40.3(4) . . ?
C01H Co2 C01K 65.2(4) . . ?
C01I Co2 C01K 38.3(4) . . ?
C01D Co2 C01V 122.1(4) . . ?
C010 Co2 C01V 38.2(4) . . ?
C01H Co2 C01V 38.8(4) . . ?
C01I Co2 C01V 64.8(4) . . ?
C01K Co2 C01V 65.0(4) . . ?
C01D Co2 Si1 87.1(3) . . ?
C010 Co2 Si1 105.4(3) . . ?
C01H Co2 Si1 166.4(3) . . ?
C01I Co2 Si1 128.9(3) . . ?
C01K Co2 Si1 101.3(3) . . ?
C01V Co2 Si1 138.3(3) . . ?
N8 Si7 N6 108.3(3) . . ?
N8 Si7 N7 111.1(3) . . ?
N6 Si7 N7 70.3(3) . . ?
N8 Si7 Co3 125.5(2) . . ?
N6 Si7 Co3 117.3(2) . . ?
N7 Si7 Co3 111.0(2) . . ?
N8 Si7 C00J 118.1(3) . . ?
N6 Si7 C00J 35.0(3) . . ?
N7 Si7 C00J 35.6(3) . . ?
Co3 Si7 C00J 116.3(2) . . ?
N5 Si1 N3 107.8(3) . . ?
N5 Si1 N4 112.5(3) . . ?
N3 Si1 N4 69.2(3) . . ?
N5 Si1 Co2 124.9(3) . . ?
N3 Si1 Co2 118.3(3) . . ?
N4 Si1 Co2 111.1(2) . . ?
N5 Si1 C00H 119.4(3) . . ?
N3 Si1 C00H 34.7(3) . . ?
N4 Si1 C00H 35.1(3) . . ?
Co2 Si1 C00H 115.7(2) . . ?
N8 Si5 C017 115.7(4) . . ?
N8 Si5 C014 109.9(4) . . ?
C017 Si5 C014 104.2(5) . . ?
N8 Si5 C01N 112.4(4) . . ?
C017 Si5 C01N 103.9(5) . . ?
C014 Si5 C01N 110.3(4) . . ?
N5 Si2 C01C 116.8(4) . . ?
N5 Si2 C015 112.2(4) . . ?
C01C Si2 C015 103.3(5) . . ?
N5 Si2 C013 109.7(4) . . ?
C01C Si2 C013 104.4(5) . . ?
C015 Si2 C013 109.9(4) . . ?
N5 Si3 C01T 112.9(4) . . ?
N5 Si3 C01M 112.1(4) . . ?
C01T Si3 C01M 102.9(5) . . ?
N5 Si3 C01P 113.0(4) . . ?
C01T Si3 C01P 110.1(5) . . ?
C01M Si3 C01P 105.2(5) . . ?
N8 Si6 C01R 112.2(4) . . ?
N8 Si6 C00R 113.8(4) . . ?
C01R Si6 C00R 110.4(5) . . ?
N8 Si6 C01A 112.2(4) . . ?
C01R Si6 C01A 105.0(5) . . ?
C00R Si6 C01A 102.5(4) . . ?
C00J N6 C00K 131.3(7) . . ?
C00J N6 Si7 90.8(5) . . ?
C00K N6 Si7 137.9(5) . . ?
C00H N3 C00M 129.6(7) . . ?
C00H N3 Si1 92.4(5) . . ?
C00M N3 Si1 137.9(6) . . ?
C00H N4 C011 128.8(7) . . ?
C00H N4 Si1 90.4(5) . . ?
C011 N4 Si1 135.8(6) . . ?
C00J N7 C00V 130.6(7) . . ?
C00J N7 Si7 88.7(5) . . ?
C00V N7 Si7 135.3(5) . . ?
Si7 N8 Si5 126.7(4) . . ?
Si7 N8 Si6 118.3(4) . . ?
Si5 N8 Si6 114.9(4) . . ?
Si2 N5 Si1 125.3(4) . . ?
Si2 N5 Si3 115.3(4) . . ?
Si1 N5 Si3 119.3(4) . . ?
N3 C00H N4 106.3(7) . . ?
N3 C00H C00L 126.9(7) . . ?
N4 C00H C00L 126.7(7) . . ?
N3 C00H Si1 52.9(4) . . ?
N4 C00H Si1 54.5(4) . . ?
C00L C00H Si1 170.3(6) . . ?
C00U C00I C00N 119.8(8) . . ?
C00U C00I C00J 120.5(8) . . ?
C00N C00I C00J 119.6(8) . . ?
N6 C00J N7 109.2(7) . . ?
N6 C00J C00I 125.8(7) . . ?
N7 C00J C00I 124.9(7) . . ?
N6 C00J Si7 54.2(4) . . ?
N7 C00J Si7 55.7(4) . . ?
C00I C00J Si7 168.9(6) . . ?
N6 C00K C00Z 110.7(7) . . ?
N6 C00K C00W 110.9(7) . . ?
C00Z C00K C00W 110.6(8) . . ?
N6 C00K C00T 105.9(7) . . ?
C00Z C00K C00T 109.9(7) . . ?
C00W C00K C00T 108.5(7) . . ?
C00Q C00L C012 118.4(8) . . ?
C00Q C00L C00H 121.7(8) . . ?
C012 C00L C00H 120.0(9) . . ?
C00X C00M N3 110.4(7) . . ?
C00X C00M C00O 109.3(7) . . ?
N3 C00M C00O 106.1(7) . . ?
C00X C00M C01Q 109.8(8) . . ?
N3 C00M C01Q 112.4(7) . . ?
C00O C00M C01Q 108.8(7) . . ?
C016 C00N C00I 118.9(9) . . ?
C016 C00N H00N 120.5 . . ?
C00I C00N H00N 120.5 . . ?
C00M C00O H00A 109.5 . . ?
C00M C00O H00B 109.5 . . ?
H00A C00O H00B 109.5 . . ?
C00M C00O H00C 109.5 . . ?
H00A C00O H00C 109.5 . . ?
H00B C00O H00C 109.5 . . ?
C1 Co3 C01J 104.1(4) . . ?
C1 Co3 C01G 155.7(5) . . ?
C01J Co3 C01G 66.1(4) . . ?
C1 Co3 C018 119.4(5) . . ?
C01J Co3 C018 40.0(4) . . ?
C01G Co3 C018 38.9(4) . . ?
C1 Co3 C01E 158.3(4) . . ?
C01J Co3 C01E 65.4(4) . . ?
C01G Co3 C01E 39.8(4) . . ?
C018 Co3 C01E 65.7(4) . . ?
C1 Co3 C019 121.6(4) . . ?
C01J Co3 C019 38.9(4) . . ?
C01G Co3 C019 65.7(4) . . ?
C018 Co3 C019 65.7(4) . . ?
C01E Co3 C019 38.5(4) . . ?
C1 Co3 Si7 86.4(3) . . ?
C01J Co3 Si7 168.1(3) . . ?
C01G Co3 Si7 102.0(3) . . ?
C018 Co3 Si7 129.5(3) . . ?
C01E Co3 Si7 106.6(3) . . ?
C019 Co3 Si7 138.9(3) . . ?
C00L C00Q C01X 122.4(10) . . ?
C00L C00Q H00Q 118.8 . . ?
C01X C00Q H00Q 118.8 . . ?
Si6 C00R H00D 109.5 . . ?
Si6 C00R H00E 109.5 . . ?
H00D C00R H00E 109.5 . . ?
Si6 C00R H00F 109.5 . . ?
H00D C00R H00F 109.5 . . ?
H00E C00R H00F 109.5 . . ?
C00V C00S H00G 109.5 . . ?
C00V C00S H00H 109.5 . . ?
H00G C00S H00H 109.5 . . ?
C00V C00S H00I 109.5 . . ?
H00G C00S H00I 109.5 . . ?
H00H C00S H00I 109.5 . . ?
C00K C00T H00J 109.5 . . ?
C00K C00T H00K 109.5 . . ?
H00J C00T H00K 109.5 . . ?
C00K C00T H00L 109.5 . . ?
H00J C00T H00L 109.5 . . ?
H00K C00T H00L 109.5 . . ?
C00I C00U C01U 120.2(9) . . ?
C00I C00U H00U 119.9 . . ?
C01U C00U H00U 119.9 . . ?
N7 C00V C01S 106.6(7) . . ?
N7 C00V C00S 111.7(7) . . ?
C01S C00V C00S 108.1(7) . . ?
N7 C00V C01L 110.8(7) . . ?
C01S C00V C01L 110.4(8) . . ?
C00S C00V C01L 109.2(7) . . ?
C00K C00W H00M 109.5 . . ?
C00K C00W H00O 109.5 . . ?
H00M C00W H00O 109.5 . . ?
C00K C00W H00P 109.5 . . ?
H00M C00W H00P 109.5 . . ?
H00O C00W H00P 109.5 . . ?
C00M C00X H00R 109.5 . . ?
C00M C00X H00S 109.5 . . ?
H00R C00X H00S 109.5 . . ?
C00M C00X H00T 109.5 . . ?
H00R C00X H00T 109.5 . . ?
H00S C00X H00T 109.5 . . ?
C011 C00Y H00V 109.5 . . ?
C011 C00Y H00W 109.5 . . ?
H00V C00Y H00W 109.5 . . ?
C011 C00Y H37 109.5 . . ?
H00V C00Y H37 109.5 . . ?
H00W C00Y H37 109.5 . . ?
C00K C00Z H36 109.5 . . ?
C00K C00Z H00: 109.5 . . ?
H36 C00Z H00: 109.5 . . ?
C00K C00Z H00 109.5 . . ?
H36 C00Z H00 109.5 . . ?
H00: C00Z H00 109.5 . . ?
C01V C010 C01K 107.2(9) . . ?
C01V C010 Co2 72.7(6) . . ?
C01K C010 Co2 70.1(5) . . ?
C01V C010 H010 126.4 . . ?
C01K C010 H010 126.4 . . ?
Co2 C010 H010 122.5 . . ?
N4 C011 C01O 110.1(7) . . ?
N4 C011 C01F 105.8(7) . . ?
C01O C011 C01F 110.5(8) . . ?
N4 C011 C00Y 112.2(7) . . ?
C01O C011 C00Y 109.5(8) . . ?
C01F C011 C00Y 108.7(8) . . ?
C01W C012 C00L 120.9(10) . . ?
C01W C012 H012 119.5 . . ?
C00L C012 H012 119.5 . . ?
Si2 C013 H01A 109.5 . . ?
Si2 C013 H01B 109.5 . . ?
H01A C013 H01B 109.5 . . ?
Si2 C013 H01C 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
Si5 C014 H01D 109.5 . . ?
Si5 C014 H01E 109.5 . . ?
H01D C014 H01E 109.5 . . ?
Si5 C014 H01F 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
Si2 C015 H01G 109.5 . . ?
Si2 C015 H01H 109.5 . . ?
H01G C015 H01H 109.5 . . ?
Si2 C015 H01I 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
C01B C016 C00N 121.1(9) . . ?
C01B C016 H016 119.5 . . ?
C00N C016 H016 119.5 . . ?
Si5 C017 H01J 109.5 . . ?
Si5 C017 H01K 109.5 . . ?
H01J C017 H01K 109.5 . . ?
Si5 C017 H01L 109.5 . . ?
H01J C017 H01L 109.5 . . ?
H01K C017 H01L 109.5 . . ?
C01G C018 C01J 108.1(10) . . ?
C01G C018 Co3 70.9(6) . . ?
C01J C018 Co3 69.9(5) . . ?
C01G C018 H018 126.0 . . ?
C01J C018 H018 126.0 . . ?
Co3 C018 H018 124.9 . . ?
C01E C019 C01J 108.1(9) . . ?
C01E C019 Co3 70.0(5) . . ?
C01J C019 Co3 69.0(5) . . ?
C01E C019 H019 126.0 . . ?
C01J C019 H019 126.0 . . ?
Co3 C019 H019 126.7 . . ?
Si6 C01A H01M 109.5 . . ?
Si6 C01A H01N 109.5 . . ?
H01M C01A H01N 109.5 . . ?
Si6 C01A H01O 109.5 . . ?
H01M C01A H01O 109.5 . . ?
H01N C01A H01O 109.5 . . ?
C016 C01B C01U 120.1(9) . . ?
C016 C01B H01P 119.9 . . ?
C01U C01B H01P 119.9 . . ?
Si2 C01C H01Q 109.5 . . ?
Si2 C01C H01R 109.5 . . ?
H01Q C01C H01R 109.5 . . ?
Si2 C01C H01S 109.5 . . ?
H01Q C01C H01S 109.5 . . ?
H01R C01C H01S 109.5 . . ?
O1 C01D Co2 177.7(8) . . ?
C019 C01E C01G 108.4(10) . . ?
C019 C01E Co3 71.5(6) . . ?
C01G C01E Co3 69.8(6) . . ?
C019 C01E H01T 125.8 . . ?
C01G C01E H01T 125.8 . . ?
Co3 C01E H01T 124.5 . . ?
C011 C01F H01U 109.5 . . ?
C011 C01F H01V 109.5 . . ?
H01U C01F H01V 109.5 . . ?
C011 C01F H01W 109.5 . . ?
H01U C01F H01W 109.5 . . ?
H01V C01F H01W 109.5 . . ?
C018 C01G C01E 107.4(9) . . ?
C018 C01G Co3 70.2(5) . . ?
C01E C01G Co3 70.4(5) . . ?
C018 C01G H35 126.3 . . ?
C01E C01G H35 126.3 . . ?
Co3 C01G H35 124.7 . . ?
C01I C01H C01V 107.9(9) . . ?
C01I C01H Co2 70.8(5) . . ?
C01V C01H Co2 72.4(6) . . ?
C01I C01H H34 126.0 . . ?
C01V C01H H34 126.0 . . ?
Co2 C01H H34 122.5 . . ?
C01K C01I C01H 108.6(10) . . ?
C01K C01I Co2 70.8(6) . . ?
C01H C01I Co2 70.1(6) . . ?
C01K C01I H33 125.7 . . ?
C01H C01I H33 125.7 . . ?
Co2 C01I H33 125.0 . . ?
C019 C01J C018 107.9(10) . . ?
C019 C01J Co3 72.2(6) . . ?
C018 C01J Co3 70.1(5) . . ?
C019 C01J H32 126.0 . . ?
C018 C01J H32 126.0 . . ?
Co3 C01J H32 123.3 . . ?
C01I C01K C010 107.7(10) . . ?
C01I C01K Co2 70.9(6) . . ?
C010 C01K Co2 69.6(5) . . ?
C01I C01K H31 126.2 . . ?
C010 C01K H31 126.2 . . ?
Co2 C01K H31 124.9 . . ?
C00V C01L H30 109.5 . . ?
C00V C01L H18 109.5 . . ?
H30 C01L H18 109.5 . . ?
C00V C01L H9 109.5 . . ?
H30 C01L H9 109.5 . . ?
H18 C01L H9 109.5 . . ?
Si3 C01M H29 109.5 . . ?
Si3 C01M H17 109.5 . . ?
H29 C01M H17 109.5 . . ?
Si3 C01M H8 109.5 . . ?
H29 C01M H8 109.5 . . ?
H17 C01M H8 109.5 . . ?
Si5 C01N H28 109.5 . . ?
Si5 C01N H16 109.5 . . ?
H28 C01N H16 109.5 . . ?
Si5 C01N H7 109.5 . . ?
H28 C01N H7 109.5 . . ?
H16 C01N H7 109.5 . . ?
C011 C01O H27 109.5 . . ?
C011 C01O H15 109.5 . . ?
H27 C01O H15 109.5 . . ?
C011 C01O H6 109.5 . . ?
H27 C01O H6 109.5 . . ?
H15 C01O H6 109.5 . . ?
Si3 C01P H26 109.5 . . ?
Si3 C01P H14 109.5 . . ?
H26 C01P H14 109.5 . . ?
Si3 C01P H5 109.5 . . ?
H26 C01P H5 109.5 . . ?
H14 C01P H5 109.5 . . ?
C00M C01Q H25 109.5 . . ?
C00M C01Q H13 109.5 . . ?
H25 C01Q H13 109.5 . . ?
C00M C01Q H4 109.5 . . ?
H25 C01Q H4 109.5 . . ?
H13 C01Q H4 109.5 . . ?
Si6 C01R H24 109.5 . . ?
Si6 C01R H12 109.5 . . ?
H24 C01R H12 109.5 . . ?
Si6 C01R H3 109.5 . . ?
H24 C01R H3 109.5 . . ?
H12 C01R H3 109.5 . . ?
C00V C01S H23 109.5 . . ?
C00V C01S H11 109.5 . . ?
H23 C01S H11 109.5 . . ?
C00V C01S H2 109.5 . . ?
H23 C01S H2 109.5 . . ?
H11 C01S H2 109.5 . . ?
Si3 C01T H22 109.5 . . ?
Si3 C01T H10 109.5 . . ?
H22 C01T H10 109.5 . . ?
Si3 C01T H1 109.5 . . ?
H22 C01T H1 109.5 . . ?
H10 C01T H1 109.5 . . ?
C00U C01U C01B 119.8(9) . . ?
C00U C01U H21 120.1 . . ?
C01B C01U H21 120.1 . . ?
C010 C01V C01H 108.5(10) . . ?
C010 C01V Co2 69.1(6) . . ?
C01H C01V Co2 68.9(5) . . ?
C010 C01V H20 125.8 . . ?
C01H C01V H20 125.8 . . ?
Co2 C01V H20 127.8 . . ?
C012 C01W C01Y 119.2(10) . . ?
C012 C01W H19 120.4 . . ?
C01Y C01W H19 120.4 . . ?
C00Q C01X C01Y 117.8(11) . . ?
C00Q C01X H01X 121.1 . . ?
C01Y C01X H01X 121.1 . . ?
C01W C01Y C01X 121.3(10) . . ?
C01W C01Y H01Y 119.3 . . ?
C01X C01Y H01Y 119.3 . . ?
O2 C1 Co3 177.4(9) . . ?

_refine_diff_density_max         7.657
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.257

