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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/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_8280sadabs
_database_code_depnum_ccdc_archive 'CCDC 1407663'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_block_code                KOZ-CA-325-03
_audit_creation_date             2013-05-28
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_compound_source        dimethylsulfoxid,diethylether
_chemical_name_common            ?
_chemical_name_systematic        
;
 Title
;
_chemical_formula_moiety         'C17 H20 N2 P CL3 PT'
_chemical_formula_sum            'C17 H20 Cl3 N2 P Pt'
_chemical_formula_weight         584.76

_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-p 2yn'
_symmetry_Int_Tables_number      14

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                   10.6985(8)
_cell_length_b                   17.0969(13)
_cell_length_c                   10.7451(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.790(7)
_cell_angle_gamma                90
_cell_volume                     1964.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24050


_cell_measurement_temperature    150
_cell_measurement_theta_max      33.0995
_cell_measurement_theta_min      2.6407
_exptl_absorpt_coefficient_mu    7.634
_exptl_absorpt_correction_T_max  0.68843
_exptl_absorpt_correction_T_min  0.59913

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0300
0.00 1.00 0.00 0.0300
1.00 0.00 -1.00 0.0350
-1.00 0.00 1.00 0.0350
-1.00 0.00 -1.00 0.0350
1.00 0.00 1.00 0.0350
-1.00 2.00 -1.00 0.0300
1.00 -2.00 1.00 0.0300
-1.00 -2.00 -1.00 0.0300
1.00 2.00 1.00 0.0300

_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22176
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.166
_diffrn_reflns_theta_min         2.646
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5707
_reflns_number_total             7474
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         2.540
_refine_diff_density_min         -6.738
_refine_diff_density_rms         0.323
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         7474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0919P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1527

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

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.4414 and 0.8480 (SADABS).

Highest peak        ?
Deepest hole        ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.25056(2) 0.35776(2) 0.85610(2) 0.02098(8) Uani 1 1 d . . . . .
Cl1 Cl 0.37739(12) 0.39858(9) 0.69859(14) 0.0283(3) Uani 1 1 d . . . . .
Cl2 Cl 0.40468(14) 0.40070(10) 1.00036(16) 0.0352(3) Uani 1 1 d . . . . .
Cl3 Cl 0.13824(15) 0.30648(10) 1.01707(14) 0.0349(3) Uani 1 1 d . . . . .
P1 P 0.09346(12) 0.32165(8) 0.73021(13) 0.0195(3) Uani 1 1 d . . . . .
N1 N 0.1763(4) 0.1702(3) 0.6892(4) 0.0232(9) Uani 1 1 d . . . . .
N2 N 0.0085(5) 0.1689(3) 0.8026(5) 0.0255(9) Uani 1 1 d . . . . .
C1 C 0.0875(5) 0.2123(3) 0.7396(5) 0.0205(10) Uani 1 1 d . . . . .
C2 C 0.1559(6) 0.0852(3) 0.7111(6) 0.0269(11) Uani 1 1 d . . . . .
H2A H 0.2298 0.0608 0.7530 0.032 Uiso 1 1 calc R U . . .
H2B H 0.1365 0.0572 0.6322 0.032 Uiso 1 1 calc R U . . .
C3 C 0.0447(6) 0.0860(4) 0.7948(7) 0.0336(13) Uani 1 1 d . . . . .
H3A H -0.0248 0.0543 0.7585 0.040 Uiso 1 1 calc R U . . .
H3B H 0.0679 0.0651 0.8783 0.040 Uiso 1 1 calc R U . . .
C4 C 0.2801(5) 0.1952(4) 0.6129(6) 0.0291(12) Uani 1 1 d . . . . .
H4A H 0.3554 0.1655 0.6368 0.044 Uiso 1 1 calc R U . . .
H4B H 0.2957 0.2512 0.6260 0.044 Uiso 1 1 calc R U . . .
H4C H 0.2587 0.1858 0.5248 0.044 Uiso 1 1 calc R U . . .
C5 C -0.0974(6) 0.1892(4) 0.8743(7) 0.0389(15) Uani 1 1 d . . . . .
H5A H -0.1733 0.1876 0.8209 0.058 Uiso 1 1 calc R U . . .
H5B H -0.0861 0.2420 0.9083 0.058 Uiso 1 1 calc R U . . .
H5C H -0.1051 0.1518 0.9427 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0930(5) 0.3411(3) 0.5634(5) 0.0224(10) Uani 1 1 d . . . . .
C7 C 0.0516(5) 0.2868(4) 0.4745(5) 0.0268(11) Uani 1 1 d . . . . .
H7 H 0.0294 0.2354 0.4992 0.032 Uiso 1 1 calc R U . . .
C8 C 0.0429(6) 0.3082(4) 0.3492(6) 0.0333(13) Uani 1 1 d . . . . .
H8 H 0.0183 0.2710 0.2874 0.040 Uiso 1 1 calc R U . . .
C9 C 0.0713(6) 0.3856(4) 0.3159(6) 0.0352(14) Uani 1 1 d . . . . .
H9 H 0.0636 0.4008 0.2310 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1099(6) 0.4394(4) 0.4034(6) 0.0317(12) Uani 1 1 d . . . . .
H10 H 0.1287 0.4914 0.3791 0.038 Uiso 1 1 calc R U . . .
C11 C 0.1216(5) 0.4174(3) 0.5293(6) 0.0262(11) Uani 1 1 d . . . . .
H11 H 0.1487 0.4543 0.5905 0.031 Uiso 1 1 calc R U . . .
C12 C -0.0595(5) 0.3603(3) 0.7676(6) 0.0238(11) Uani 1 1 d . . . . .
C13 C -0.0699(5) 0.4203(3) 0.8570(5) 0.0251(11) Uani 1 1 d . . . . .
H13 H 0.0025 0.4383 0.9016 0.030 Uiso 1 1 calc R U . . .
C14 C -0.1849(6) 0.4528(4) 0.8795(6) 0.0285(12) Uani 1 1 d . . . . .
H14 H -0.1912 0.4940 0.9384 0.034 Uiso 1 1 calc R U . . .
C15 C -0.2927(5) 0.4253(4) 0.8157(7) 0.0330(14) Uani 1 1 d . . . . .
H15 H -0.3722 0.4467 0.8336 0.040 Uiso 1 1 calc R U . . .
C16 C -0.2834(6) 0.3673(4) 0.7272(7) 0.0338(14) Uani 1 1 d . . . . .
H16 H -0.3569 0.3489 0.6848 0.041 Uiso 1 1 calc R U . . .
C17 C -0.1669(5) 0.3349(4) 0.6988(6) 0.0287(12) Uani 1 1 d . . . . .
H17 H -0.1604 0.2969 0.6348 0.034 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
Pt1 Cl1 2.3100(15) . ?
Pt1 Cl2 2.3454(14) . ?
Pt1 Cl3 2.3097(16) . ?
Pt1 P1 2.2122(13) . ?
P1 C1 1.874(5) . ?
P1 C6 1.823(6) . ?
P1 C12 1.821(6) . ?
N1 C1 1.322(7) . ?
N1 C2 1.489(7) . ?
N1 C4 1.465(8) . ?
N2 C1 1.325(7) . ?
N2 C3 1.472(8) . ?
N2 C5 1.432(8) . ?
C2 C3 1.515(9) . ?
C6 C7 1.394(8) . ?
C6 C11 1.392(8) . ?
C7 C8 1.395(9) . ?
C8 C9 1.407(10) . ?
C9 C10 1.370(10) . ?
C10 C11 1.406(8) . ?
C12 C13 1.412(8) . ?
C12 C17 1.414(8) . ?
C13 C14 1.378(8) . ?
C14 C15 1.405(10) . ?
C15 C16 1.381(10) . ?
C16 C17 1.406(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 Cl2 88.44(6) . . ?
Cl3 Pt1 Cl1 174.07(5) . . ?
Cl3 Pt1 Cl2 89.73(6) . . ?
P1 Pt1 Cl1 95.09(5) . . ?
P1 Pt1 Cl2 175.21(5) . . ?
P1 Pt1 Cl3 87.07(5) . . ?
C1 P1 Pt1 105.79(16) . . ?
C6 P1 Pt1 121.93(18) . . ?
C6 P1 C1 103.6(3) . . ?
C12 P1 Pt1 115.8(2) . . ?
C12 P1 C1 108.5(2) . . ?
C12 P1 C6 100.1(3) . . ?
C1 N1 C2 110.8(5) . . ?
C1 N1 C4 129.7(5) . . ?
C4 N1 C2 119.4(5) . . ?
C1 N2 C3 109.7(5) . . ?
C1 N2 C5 131.8(5) . . ?
C5 N2 C3 118.5(5) . . ?
N1 C1 P1 119.6(4) . . ?
N1 C1 N2 112.5(5) . . ?
N2 C1 P1 127.5(4) . . ?
N1 C2 C3 101.9(5) . . ?
N2 C3 C2 104.8(5) . . ?
C7 C6 P1 122.9(4) . . ?
C11 C6 P1 115.8(4) . . ?
C11 C6 C7 120.8(5) . . ?
C6 C7 C8 119.8(6) . . ?
C7 C8 C9 118.9(6) . . ?
C10 C9 C8 121.3(6) . . ?
C9 C10 C11 119.8(6) . . ?
C6 C11 C10 119.4(5) . . ?
C13 C12 P1 120.2(4) . . ?
C13 C12 C17 119.9(5) . . ?
C17 C12 P1 119.6(5) . . ?
C14 C13 C12 120.2(5) . . ?
C13 C14 C15 120.2(6) . . ?
C16 C15 C14 120.1(6) . . ?
C15 C16 C17 121.1(6) . . ?
C16 C17 C12 118.5(6) . . ?

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-3


####################################################################### 
# 
# 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_8585sadabs
_database_code_depnum_ccdc_archive 'CCDC 1407664'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_block_code                KOZ-KB-089-01
_audit_creation_date             2013-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 Title
;
_chemical_formula_moiety         'C17 H32 N2 P, B F4 '
_chemical_formula_sum            'C17 H32 B F4 N2 P'
_chemical_formula_weight         382.22
_chemical_compound_source        dichloromethane
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-p 2yn'
_symmetry_Int_Tables_number      14

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                   12.3705(5)
_cell_length_b                   22.6919(9)
_cell_length_c                   15.1987(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.6237(13)
_cell_angle_gamma                90
_cell_volume                     3908.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9903


_cell_measurement_temperature    100
_cell_measurement_theta_max      67.4594
_cell_measurement_theta_min      3.7243
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.89377
_exptl_absorpt_correction_T_min  0.65311

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.0500
0.00 2.00 1.00 0.1100
0.00 -2.00 -1.00 0.1600
3.00 2.00 0.00 0.0400
0.00 1.00 0.00 0.0200
0.00 -1.00 0.00 0.0800
-1.00 0.00 1.00 0.1500
1.00 0.00 -1.00 0.1800
-1.00 -2.00 2.00 0.1700
1.00 2.00 -2.00 0.1700

_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10

_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            92285
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.698
_diffrn_reflns_theta_min         3.724
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_monochromator  'focusing multilayer optic'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS X8 Proteum'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6294
_reflns_number_total             7040
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'

_computing_data_collection       'PROTEUM2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+3.5018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1046

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

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.6025 and 0.8997 (SADABS).

Highest peak        ?
Deepest hole        ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C32(H32), C6(H6), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C2(H2A,H2B), C3(H3A,H3B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P11 P 0.02536(4) 0.41654(2) 0.72706(3) 0.01715(11) Uani 1 1 d . . . . .
N11 N 0.11497(13) 0.29796(6) 0.74576(11) 0.0195(3) Uani 1 1 d . . . . .
N12 N 0.24812(13) 0.36617(7) 0.80815(11) 0.0221(3) Uani 1 1 d . . . . .
C21 C 0.13390(15) 0.35498(8) 0.76070(12) 0.0177(4) Uani 1 1 d . . . . .
C22 C 0.22581(16) 0.26415(9) 0.78369(14) 0.0256(4) Uani 1 1 d . . . . .
H22A H 0.2410 0.2450 0.7312 0.031 Uiso 1 1 calc R . . . .
H22B H 0.2242 0.2337 0.8298 0.031 Uiso 1 1 calc R . . . .
C23 C 0.31806(16) 0.31128(9) 0.83351(14) 0.0262(4) Uani 1 1 d . . . . .
H23A H 0.3541 0.3052 0.9039 0.031 Uiso 1 1 calc R . . . .
H23B H 0.3810 0.3116 0.8089 0.031 Uiso 1 1 calc R . . . .
C24 C 0.00513(16) 0.26600(8) 0.69813(14) 0.0232(4) Uani 1 1 d . . . . .
H24A H -0.0615 0.2926 0.6871 0.035 Uiso 1 1 calc GR . . . .
H24B H 0.0019 0.2331 0.7387 0.035 Uiso 1 1 calc GR . . . .
H24C H 0.0009 0.2508 0.6365 0.035 Uiso 1 1 calc GR . . . .
C25 C 0.30492(17) 0.42344(9) 0.83494(14) 0.0272(4) Uani 1 1 d . . . . .
H25A H 0.2768 0.4495 0.7789 0.041 Uiso 1 1 calc GR . . . .
H25B H 0.3906 0.4187 0.8580 0.041 Uiso 1 1 calc GR . . . .
H25C H 0.2856 0.4406 0.8860 0.041 Uiso 1 1 calc GR . . . .
C26 C -0.04875(15) 0.39547(7) 0.80833(12) 0.0182(4) Uani 1 1 d . . . . .
H26 H -0.0507 0.3515 0.8123 0.022 Uiso 1 1 calc R . . . .
C27 C 0.02557(16) 0.42022(9) 0.90846(13) 0.0238(4) Uani 1 1 d . . . . .
H27A H 0.1047 0.4017 0.9333 0.029 Uiso 1 1 calc R . . . .
H27B H 0.0359 0.4632 0.9036 0.029 Uiso 1 1 calc R . . . .
C28 C -0.03224(16) 0.40880(9) 0.97863(13) 0.0260(4) Uani 1 1 d . . . . .
H28A H 0.0155 0.4274 1.0411 0.031 Uiso 1 1 calc R . . . .
H28B H -0.0344 0.3658 0.9892 0.031 Uiso 1 1 calc R . . . .
C29 C -0.15763(16) 0.43338(8) 0.94071(13) 0.0229(4) Uani 1 1 d . . . . .
H29A H -0.1943 0.4236 0.9860 0.028 Uiso 1 1 calc R . . . .
H29B H -0.1552 0.4768 0.9360 0.028 Uiso 1 1 calc R . . . .
C30 C -0.23138(15) 0.40765(8) 0.84250(13) 0.0202(4) Uani 1 1 d . . . . .
H30A H -0.3112 0.4253 0.8180 0.024 Uiso 1 1 calc R . . . .
H30B H -0.2399 0.3646 0.8487 0.024 Uiso 1 1 calc R . . . .
C31 C -0.17563(15) 0.41902(8) 0.77066(13) 0.0204(4) Uani 1 1 d . . . . .
H31A H -0.1753 0.4619 0.7588 0.024 Uiso 1 1 calc R . . . .
H31B H -0.2235 0.3996 0.7089 0.024 Uiso 1 1 calc R . . . .
C32 C -0.07526(15) 0.39766(8) 0.60164(12) 0.0184(4) Uani 1 1 d . . . . .
H32 H -0.1284 0.3646 0.6021 0.022 Uiso 1 1 calc R . . . .
C33 C -0.14950(16) 0.45276(8) 0.55615(13) 0.0226(4) Uani 1 1 d . . . . .
H33A H -0.1964 0.4640 0.5932 0.027 Uiso 1 1 calc R . . . .
H33B H -0.0965 0.4860 0.5587 0.027 Uiso 1 1 calc R . . . .
C34 C -0.23229(16) 0.44066(9) 0.45176(13) 0.0256(4) Uani 1 1 d . . . . .
H34A H -0.2888 0.4093 0.4497 0.031 Uiso 1 1 calc R . . . .
H34B H -0.2779 0.4767 0.4233 0.031 Uiso 1 1 calc R . . . .
C35 C -0.16319(17) 0.42164(9) 0.39279(13) 0.0269(4) Uani 1 1 d . . . . .
H35A H -0.2189 0.4116 0.3267 0.032 Uiso 1 1 calc R . . . .
H35B H -0.1129 0.4546 0.3888 0.032 Uiso 1 1 calc R . . . .
C36 C -0.08615(17) 0.36833(9) 0.43859(13) 0.0254(4) Uani 1 1 d . . . . .
H36A H -0.0383 0.3583 0.4018 0.030 Uiso 1 1 calc R . . . .
H36B H -0.1373 0.3341 0.4354 0.030 Uiso 1 1 calc R . . . .
C37 C -0.00420(15) 0.37980(8) 0.54310(13) 0.0201(4) Uani 1 1 d . . . . .
H37A H 0.0519 0.4116 0.5461 0.024 Uiso 1 1 calc R . . . .
H37B H 0.0419 0.3438 0.5711 0.024 Uiso 1 1 calc R . . . .
P1 P 0.73352(4) 0.59438(2) 0.68283(3) 0.01650(11) Uani 1 1 d . . . . .
N1 N 0.95570(13) 0.64598(7) 0.76433(11) 0.0215(3) Uani 1 1 d . . . . .
N2 N 0.81833(12) 0.71342(6) 0.72508(11) 0.0192(3) Uani 1 1 d . . . . .
C1 C 0.84017(15) 0.65631(8) 0.72797(12) 0.0176(4) Uani 1 1 d . . . . .
C2 C 1.02372(16) 0.70107(9) 0.79207(15) 0.0289(4) Uani 1 1 d . . . . .
H2A H 1.0776 0.7053 0.7588 0.035 Uiso 1 1 calc R . . . .
H2B H 1.0703 0.7028 0.8623 0.035 Uiso 1 1 calc R . . . .
C3 C 0.92787(16) 0.74823(8) 0.75964(14) 0.0265(4) Uani 1 1 d . . . . .
H3A H 0.9334 0.7741 0.8138 0.032 Uiso 1 1 calc R . . . .
H3B H 0.9330 0.7727 0.7075 0.032 Uiso 1 1 calc R . . . .
C4 C 1.01687(17) 0.58971(9) 0.77900(14) 0.0265(4) Uani 1 1 d . . . . .
H4A H 0.9595 0.5575 0.7647 0.040 Uiso 1 1 calc GR . . . .
H4B H 1.0737 0.5867 0.8459 0.040 Uiso 1 1 calc GR . . . .
H4C H 1.0586 0.5870 0.7363 0.040 Uiso 1 1 calc GR . . . .
C5 C 0.70613(15) 0.74406(8) 0.69097(14) 0.0215(4) Uani 1 1 d . . . . .
H5A H 0.6914 0.7627 0.6291 0.032 Uiso 1 1 calc GR . . . .
H5B H 0.7082 0.7743 0.7376 0.032 Uiso 1 1 calc GR . . . .
H5C H 0.6429 0.7159 0.6832 0.032 Uiso 1 1 calc GR . . . .
C6 C 0.63574(15) 0.60602(7) 0.74812(13) 0.0183(4) Uani 1 1 d . . . . .
H6 H 0.5812 0.6397 0.7186 0.022 Uiso 1 1 calc R . . . .
C7 C 0.70902(16) 0.61888(8) 0.85459(13) 0.0236(4) Uani 1 1 d . . . . .
H7A H 0.7705 0.5882 0.8810 0.028 Uiso 1 1 calc R . . . .
H7B H 0.7492 0.6573 0.8605 0.028 Uiso 1 1 calc R . . . .
C8 C 0.63422(17) 0.62040(8) 0.91345(14) 0.0246(4) Uani 1 1 d . . . . .
H8A H 0.6866 0.6255 0.9821 0.030 Uiso 1 1 calc R . . . .
H8B H 0.5806 0.6548 0.8935 0.030 Uiso 1 1 calc R . . . .
C9 C 0.56135(18) 0.56469(9) 0.90170(14) 0.0278(4) Uani 1 1 d . . . . .
H9A H 0.5094 0.5690 0.9367 0.033 Uiso 1 1 calc R . . . .
H9B H 0.6143 0.5307 0.9291 0.033 Uiso 1 1 calc R . . . .
C10 C 0.48691(19) 0.55387(11) 0.79561(15) 0.0372(5) Uani 1 1 d . . . . .
H10A H 0.4298 0.5865 0.7698 0.045 Uiso 1 1 calc R . . . .
H10B H 0.4417 0.5169 0.7882 0.045 Uiso 1 1 calc R . . . .
C11 C 0.56375(18) 0.54950(9) 0.73861(14) 0.0301(5) Uani 1 1 d . . . . .
H11A H 0.5130 0.5425 0.6701 0.036 Uiso 1 1 calc R . . . .
H11B H 0.6181 0.5156 0.7622 0.036 Uiso 1 1 calc R . . . .
C12 C 0.65176(15) 0.62160(7) 0.55820(12) 0.0178(4) Uani 1 1 d . . . . .
H12 H 0.6148 0.6605 0.5603 0.021 Uiso 1 1 calc R . . . .
C13 C 0.55459(15) 0.57713(8) 0.50304(13) 0.0208(4) Uani 1 1 d . . . . .
H13A H 0.5903 0.5378 0.5055 0.025 Uiso 1 1 calc R . . . .
H13B H 0.4981 0.5741 0.5341 0.025 Uiso 1 1 calc R . . . .
C14 C 0.48895(15) 0.59579(8) 0.39844(13) 0.0218(4) Uani 1 1 d . . . . .
H14A H 0.4300 0.5653 0.3639 0.026 Uiso 1 1 calc R . . . .
H14B H 0.4461 0.6330 0.3959 0.026 Uiso 1 1 calc R . . . .
C15 C 0.57264(16) 0.60456(8) 0.34852(13) 0.0235(4) Uani 1 1 d . . . . .
H15A H 0.5279 0.6196 0.2827 0.028 Uiso 1 1 calc R . . . .
H15B H 0.6080 0.5662 0.3435 0.028 Uiso 1 1 calc R . . . .
C16 C 0.67067(16) 0.64809(8) 0.40383(13) 0.0235(4) Uani 1 1 d . . . . .
H16A H 0.6360 0.6876 0.4018 0.028 Uiso 1 1 calc R . . . .
H16B H 0.7269 0.6508 0.3725 0.028 Uiso 1 1 calc R . . . .
C17 C 0.73697(15) 0.62929(8) 0.50845(13) 0.0208(4) Uani 1 1 d . . . . .
H17A H 0.7968 0.6595 0.5429 0.025 Uiso 1 1 calc R . . . .
H17B H 0.7786 0.5917 0.5109 0.025 Uiso 1 1 calc R . . . .
F5 F 0.24167(11) 0.20718(6) 0.49333(10) 0.0454(3) Uani 1 1 d . . . . .
F6 F 0.08256(10) 0.14672(6) 0.44161(10) 0.0425(3) Uani 1 1 d . . . . .
F7 F 0.07044(14) 0.23759(8) 0.49681(17) 0.0898(7) Uani 1 1 d . . . . .
F8 F 0.17932(18) 0.16819(9) 0.60012(11) 0.0832(6) Uani 1 1 d . . . . .
B2 B 0.1431(2) 0.19000(11) 0.50743(18) 0.0311(5) Uani 1 1 d . . . . .
F1 F 0.41118(10) 0.69202(5) 0.57748(8) 0.0331(3) Uani 1 1 d . . . . .
F2 F 0.46648(11) 0.75173(6) 0.48285(9) 0.0401(3) Uani 1 1 d . . . . .
F3 F 0.28425(11) 0.71275(7) 0.42447(9) 0.0514(4) Uani 1 1 d . . . . .
F4 F 0.33481(15) 0.78381(6) 0.54020(11) 0.0579(4) Uani 1 1 d . . . . .
B1 B 0.37328(19) 0.73522(10) 0.50603(16) 0.0247(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P11 C21 1.8616(18) . ?
P11 C26 1.8715(18) . ?
P11 C32 1.8614(18) . ?
N11 C21 1.318(2) . ?
N11 C22 1.472(2) . ?
N11 C24 1.452(2) . ?
N12 C21 1.328(2) . ?
N12 C23 1.477(2) . ?
N12 C25 1.456(2) . ?
C22 C23 1.525(3) . ?
C26 C27 1.535(2) . ?
C26 C31 1.535(2) . ?
C27 C28 1.526(3) . ?
C28 C29 1.527(3) . ?
C29 C30 1.520(3) . ?
C30 C31 1.529(2) . ?
C32 C33 1.541(2) . ?
C32 C37 1.535(2) . ?
C33 C34 1.529(3) . ?
C34 C35 1.528(3) . ?
C35 C36 1.525(3) . ?
C36 C37 1.526(2) . ?
P1 C1 1.8603(18) . ?
P1 C6 1.8653(18) . ?
P1 C12 1.8593(18) . ?
N1 C1 1.330(2) . ?
N1 C2 1.471(2) . ?
N1 C4 1.455(2) . ?
N2 C1 1.321(2) . ?
N2 C3 1.472(2) . ?
N2 C5 1.450(2) . ?
C2 C3 1.525(3) . ?
C6 C7 1.533(2) . ?
C6 C11 1.535(2) . ?
C7 C8 1.524(3) . ?
C8 C9 1.521(3) . ?
C9 C10 1.522(3) . ?
C10 C11 1.524(3) . ?
C12 C13 1.536(2) . ?
C12 C17 1.534(2) . ?
C13 C14 1.527(2) . ?
C14 C15 1.522(3) . ?
C15 C16 1.528(3) . ?
C16 C17 1.529(2) . ?
F5 B2 1.376(3) . ?
F6 B2 1.388(3) . ?
F7 B2 1.372(3) . ?
F8 B2 1.387(3) . ?
F1 B1 1.397(2) . ?
F2 B1 1.385(3) . ?
F3 B1 1.384(3) . ?
F4 B1 1.382(3) . ?

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
C21 P11 C26 96.73(8) . . ?
C32 P11 C21 102.79(8) . . ?
C32 P11 C26 108.28(8) . . ?
C21 N11 C22 111.76(15) . . ?
C21 N11 C24 129.97(15) . . ?
C24 N11 C22 118.27(15) . . ?
C21 N12 C23 111.39(15) . . ?
C21 N12 C25 127.73(16) . . ?
C25 N12 C23 120.88(15) . . ?
N11 C21 P11 129.08(13) . . ?
N11 C21 N12 110.99(15) . . ?
N12 C21 P11 119.92(13) . . ?
N11 C22 C23 102.90(15) . . ?
N12 C23 C22 102.60(14) . . ?
C27 C26 P11 107.68(12) . . ?
C27 C26 C31 111.04(14) . . ?
C31 C26 P11 111.28(12) . . ?
C28 C27 C26 111.64(15) . . ?
C27 C28 C29 111.34(15) . . ?
C30 C29 C28 110.46(15) . . ?
C29 C30 C31 111.81(15) . . ?
C30 C31 C26 111.18(14) . . ?
C33 C32 P11 107.85(12) . . ?
C37 C32 P11 110.56(12) . . ?
C37 C32 C33 109.32(14) . . ?
C34 C33 C32 110.53(15) . . ?
C35 C34 C33 111.09(15) . . ?
C36 C35 C34 110.52(16) . . ?
C35 C36 C37 111.90(15) . . ?
C36 C37 C32 110.65(14) . . ?
C1 P1 C6 102.25(8) . . ?
C12 P1 C1 98.08(8) . . ?
C12 P1 C6 106.92(8) . . ?
C1 N1 C2 111.43(15) . . ?
C1 N1 C4 128.63(16) . . ?
C4 N1 C2 119.94(15) . . ?
C1 N2 C3 111.59(15) . . ?
C1 N2 C5 129.50(15) . . ?
C5 N2 C3 118.87(14) . . ?
N1 C1 P1 120.34(13) . . ?
N2 C1 P1 128.57(13) . . ?
N2 C1 N1 110.97(15) . . ?
N1 C2 C3 102.84(14) . . ?
N2 C3 C2 102.95(15) . . ?
C7 C6 P1 110.69(12) . . ?
C7 C6 C11 109.51(15) . . ?
C11 C6 P1 107.89(12) . . ?
C8 C7 C6 112.50(15) . . ?
C9 C8 C7 112.53(16) . . ?
C8 C9 C10 109.68(16) . . ?
C9 C10 C11 111.23(17) . . ?
C10 C11 C6 111.26(17) . . ?
C13 C12 P1 108.97(12) . . ?
C17 C12 P1 109.84(11) . . ?
C17 C12 C13 110.36(14) . . ?
C14 C13 C12 111.07(15) . . ?
C15 C14 C13 111.78(15) . . ?
C14 C15 C16 111.01(15) . . ?
C15 C16 C17 111.62(15) . . ?
C16 C17 C12 110.87(14) . . ?
F5 B2 F6 110.12(18) . . ?
F5 B2 F8 108.26(18) . . ?
F7 B2 F5 109.8(2) . . ?
F7 B2 F6 109.47(18) . . ?
F7 B2 F8 109.3(2) . . ?
F8 B2 F6 109.9(2) . . ?
F2 B1 F1 109.46(16) . . ?
F3 B1 F1 109.65(17) . . ?
F3 B1 F2 108.46(17) . . ?
F4 B1 F1 109.06(17) . . ?
F4 B1 F2 109.08(18) . . ?
F4 B1 F3 111.11(18) . . ?


_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_8708sadabs
_database_code_depnum_ccdc_archive 'CCDC 1407665'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_block_code                HAI-HA-120-01
_audit_creation_date             2014-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4813)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 Title
;
_chemical_formula_moiety         'C17 H32 Au Cl N2 P, F6 Sb, C2 H3 N'
_chemical_formula_sum            'C19 H35 Au Cl F6 N3 P Sb'
_chemical_formula_weight         804.65
_chemical_compound_source        dichlormethane
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_symmetry_cell_setting           TRICLINIC
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-p 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   8.4612(9)
_cell_length_b                   8.9156(9)
_cell_length_c                   19.0961(19)
_cell_angle_alpha                83.9995(16)
_cell_angle_beta                 81.0351(17)
_cell_angle_gamma                64.5960(15)
_cell_volume                     1284.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9701


_cell_measurement_temperature    100
_cell_measurement_theta_max      36.9545
_cell_measurement_theta_min      2.6855
_shelx_estimated_absorpt_T_max   0.517
_shelx_estimated_absorpt_T_min   0.421
_exptl_absorpt_coefficient_mu    6.982
_exptl_absorpt_correction_T_max  0.63018
_exptl_absorpt_correction_T_min  0.49558

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0500
0.00 -1.00 0.00 0.0700
-1.00 0.00 0.00 0.0700
1.00 0.00 0.00 0.0200
0.00 0.00 -1.00 0.0400
0.00 0.00 1.00 0.0500
-1.00 -1.00 0.00 0.0640

_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09

_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42921
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.139
_diffrn_reflns_theta_min         2.161
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   1\mS
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9598
_reflns_number_total             9751
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'

_computing_data_collection       'APEX2 (Bruker AXS, 2005-2013)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (G. M. Sheldrick, 2013)'
_refine_diff_density_max         2.023
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         9751
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0160
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0136P)²+1.4566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0393

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

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.4963 and 0.6304 (SADABS).

Highest peak        ?
Deepest hole        ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C97(H97A,H97B,H97C)
;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.38113(2) 0.71990(2) 0.15482(2) 0.01033(2) Uani 1 1 d . . . . .
Cl1 Cl 0.15550(6) 0.69770(5) 0.11061(2) 0.01683(7) Uani 1 1 d . . . . .
P1 P 0.60941(5) 0.74166(5) 0.19149(2) 0.00883(6) Uani 1 1 d . . . . .
N1 N 0.44622(19) 0.79945(18) 0.33347(8) 0.0132(2) Uani 1 1 d . . . . .
N2 N 0.71916(19) 0.77303(19) 0.31963(8) 0.0133(2) Uani 1 1 d . . . . .
C1 C 0.5891(2) 0.77594(19) 0.28787(8) 0.0104(2) Uani 1 1 d . . . . .
C2 C 0.4768(2) 0.8116(2) 0.40644(9) 0.0156(3) Uani 1 1 d . . . . .
H2A H 0.4653 0.7206 0.4381 0.019 Uiso 1 1 calc R . . . .
H2B H 0.3930 0.9196 0.4263 0.019 Uiso 1 1 calc R . . . .
C3 C 0.6657(2) 0.7959(2) 0.39660(9) 0.0158(3) Uani 1 1 d . . . . .
H3A H 0.6701 0.8976 0.4108 0.019 Uiso 1 1 calc R . . . .
H3B H 0.7421 0.6990 0.4245 0.019 Uiso 1 1 calc R . . . .
C4 C 0.2704(2) 0.8257(3) 0.32175(10) 0.0194(3) Uani 1 1 d . . . . .
H4A H 0.2086 0.9389 0.3022 0.029 Uiso 1 1 calc GR . . . .
H4B H 0.2049 0.8106 0.3669 0.029 Uiso 1 1 calc GR . . . .
H4C H 0.2793 0.7455 0.2883 0.029 Uiso 1 1 calc GR . . . .
C5 C 0.8948(2) 0.7594(3) 0.29134(10) 0.0186(3) Uani 1 1 d . . . . .
H5A H 0.9836 0.6590 0.3119 0.028 Uiso 1 1 calc GR . . . .
H5B H 0.9079 0.8572 0.3035 0.028 Uiso 1 1 calc GR . . . .
H5C H 0.9111 0.7527 0.2396 0.028 Uiso 1 1 calc GR . . . .
C6 C 0.6396(2) 0.92609(19) 0.15175(8) 0.0106(2) Uani 1 1 d . . . . .
H6 H 0.7378 0.9335 0.1721 0.013 Uiso 1 1 calc R . . . .
C7 C 0.4684(2) 1.0813(2) 0.17074(9) 0.0137(3) Uani 1 1 d . . . . .
H7A H 0.3696 1.0729 0.1523 0.016 Uiso 1 1 calc R . . . .
H7B H 0.4414 1.0876 0.2230 0.016 Uiso 1 1 calc R . . . .
C8 C 0.4867(3) 1.2393(2) 0.13894(9) 0.0160(3) Uani 1 1 d . . . . .
H8A H 0.3735 1.3371 0.1499 0.019 Uiso 1 1 calc R . . . .
H8B H 0.5780 1.2530 0.1608 0.019 Uiso 1 1 calc R . . . .
C9 C 0.5369(3) 1.2313(2) 0.05872(10) 0.0192(3) Uani 1 1 d . . . . .
H9A H 0.5590 1.3296 0.0406 0.023 Uiso 1 1 calc R . . . .
H9B H 0.4373 1.2349 0.0363 0.023 Uiso 1 1 calc R . . . .
C10 C 0.7014(3) 1.0733(2) 0.03787(10) 0.0187(3) Uani 1 1 d . . . . .
H10A H 0.8050 1.0789 0.0533 0.022 Uiso 1 1 calc R . . . .
H10B H 0.7214 1.0674 -0.0144 0.022 Uiso 1 1 calc R . . . .
C11 C 0.6849(2) 0.9156(2) 0.07098(9) 0.0145(3) Uani 1 1 d . . . . .
H11A H 0.5916 0.9013 0.0507 0.017 Uiso 1 1 calc R . . . .
H11B H 0.7975 0.8176 0.0594 0.017 Uiso 1 1 calc R . . . .
C12 C 0.8109(2) 0.5464(2) 0.17822(9) 0.0120(3) Uani 1 1 d . . . . .
H12 H 0.9164 0.5695 0.1785 0.014 Uiso 1 1 calc R . . . .
C13 C 0.8220(3) 0.4757(2) 0.10615(10) 0.0175(3) Uani 1 1 d . . . . .
H13A H 0.7146 0.4585 0.1045 0.021 Uiso 1 1 calc R . . . .
H13B H 0.8281 0.5564 0.0673 0.021 Uiso 1 1 calc R . . . .
C14 C 0.9852(3) 0.3102(2) 0.09542(12) 0.0228(4) Uani 1 1 d . . . . .
H14A H 0.9872 0.2648 0.0500 0.027 Uiso 1 1 calc R . . . .
H14B H 1.0928 0.3295 0.0927 0.027 Uiso 1 1 calc R . . . .
C15 C 0.9852(2) 0.1842(2) 0.15597(12) 0.0213(4) Uani 1 1 d . . . . .
H15A H 0.8850 0.1551 0.1552 0.026 Uiso 1 1 calc R . . . .
H15B H 1.0955 0.0815 0.1491 0.026 Uiso 1 1 calc R . . . .
C16 C 0.9704(3) 0.2527(2) 0.22764(12) 0.0238(4) Uani 1 1 d . . . . .
H16A H 1.0778 0.2689 0.2306 0.029 Uiso 1 1 calc R . . . .
H16B H 0.9624 0.1712 0.2658 0.029 Uiso 1 1 calc R . . . .
C17 C 0.8078(2) 0.4186(2) 0.23871(10) 0.0171(3) Uani 1 1 d . . . . .
H17A H 0.8052 0.4626 0.2846 0.021 Uiso 1 1 calc R . . . .
H17B H 0.6997 0.4005 0.2405 0.021 Uiso 1 1 calc R . . . .
Sb1 Sb 0.38054(2) 0.31933(2) 0.36708(2) 0.01424(2) Uani 1 1 d . . . . .
F1 F 0.16930(18) 0.47095(17) 0.41509(8) 0.0295(3) Uani 1 1 d . . . . .
F2 F 0.4984(2) 0.44153(18) 0.38979(8) 0.0320(3) Uani 1 1 d . . . . .
F3 F 0.26081(19) 0.19730(17) 0.34591(7) 0.0269(3) Uani 1 1 d . . . . .
F4 F 0.3250(2) 0.45055(16) 0.28336(7) 0.0306(3) Uani 1 1 d . . . . .
F5 F 0.58871(17) 0.16835(16) 0.31756(7) 0.0245(2) Uani 1 1 d . . . . .
F6 F 0.4344(2) 0.18911(17) 0.45094(6) 0.0279(3) Uani 1 1 d . . . . .
N99 N 0.8948(3) 1.0188(3) 0.42403(15) 0.0433(6) Uani 1 1 d . . . A 1
C97 C 0.8745(4) 1.3011(3) 0.45668(16) 0.0366(5) Uani 1 1 d . . . A 1
H97A H 0.9308 1.3463 0.4166 0.055 Uiso 1 1 calc GR . . A 1
H97B H 0.9353 1.2849 0.4984 0.055 Uiso 1 1 calc GR . . A 1
H97C H 0.7506 1.3789 0.4672 0.055 Uiso 1 1 calc GR . . A 1
C98 C 0.8845(3) 1.1453(3) 0.43882(13) 0.0321(5) Uani 1 1 d . . . A 1


_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 2.2931(5) . ?
Au1 P1 2.2428(5) . ?
P1 C1 1.8667(16) . ?
P1 C6 1.8393(16) . ?
P1 C12 1.8471(16) . ?
N1 C1 1.325(2) . ?
N1 C2 1.479(2) . ?
N1 C4 1.453(2) . ?
N2 C1 1.327(2) . ?
N2 C3 1.477(2) . ?
N2 C5 1.458(2) . ?
C2 C3 1.527(3) . ?
C6 C7 1.538(2) . ?
C6 C11 1.533(2) . ?
C7 C8 1.535(2) . ?
C8 C9 1.525(3) . ?
C9 C10 1.530(3) . ?
C10 C11 1.534(2) . ?
C12 C13 1.546(2) . ?
C12 C17 1.541(2) . ?
C13 C14 1.534(3) . ?
C14 C15 1.525(3) . ?
C15 C16 1.522(3) . ?
C16 C17 1.534(3) . ?
Sb1 F1 1.8809(13) . ?
Sb1 F2 1.8800(13) . ?
Sb1 F3 1.8810(13) . ?
Sb1 F4 1.8754(12) . ?
Sb1 F5 1.8765(12) . ?
Sb1 F6 1.8721(12) . ?
N99 C98 1.154(4) . ?
C97 C98 1.429(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 176.634(15) . . ?
C1 P1 Au1 116.22(5) . . ?
C6 P1 Au1 112.35(5) . . ?
C6 P1 C1 100.75(7) . . ?
C6 P1 C12 113.25(7) . . ?
C12 P1 Au1 110.54(6) . . ?
C12 P1 C1 103.19(7) . . ?
C1 N1 C2 111.04(14) . . ?
C1 N1 C4 130.63(15) . . ?
C4 N1 C2 118.16(14) . . ?
C1 N2 C3 111.19(14) . . ?
C1 N2 C5 131.41(15) . . ?
C5 N2 C3 117.34(14) . . ?
N1 C1 P1 124.43(13) . . ?
N1 C1 N2 111.67(14) . . ?
N2 C1 P1 123.84(12) . . ?
N1 C2 C3 103.10(13) . . ?
N2 C3 C2 102.98(14) . . ?
C7 C6 P1 108.54(11) . . ?
C11 C6 P1 110.99(11) . . ?
C11 C6 C7 110.25(13) . . ?
C8 C7 C6 110.68(14) . . ?
C9 C8 C7 111.28(14) . . ?
C8 C9 C10 111.97(15) . . ?
C9 C10 C11 112.31(15) . . ?
C6 C11 C10 110.69(14) . . ?
C13 C12 P1 109.93(12) . . ?
C17 C12 P1 109.73(11) . . ?
C17 C12 C13 109.70(14) . . ?
C14 C13 C12 110.64(16) . . ?
C15 C14 C13 111.31(15) . . ?
C16 C15 C14 111.42(16) . . ?
C15 C16 C17 111.42(16) . . ?
C16 C17 C12 110.94(15) . . ?
F1 Sb1 F3 89.64(6) . . ?
F2 Sb1 F1 89.70(7) . . ?
F2 Sb1 F3 179.06(6) . . ?
F4 Sb1 F1 89.19(6) . . ?
F4 Sb1 F2 90.24(7) . . ?
F4 Sb1 F3 90.41(7) . . ?
F4 Sb1 F5 89.92(6) . . ?
F5 Sb1 F1 178.79(6) . . ?
F5 Sb1 F2 91.13(7) . . ?
F5 Sb1 F3 89.55(6) . . ?
F6 Sb1 F1 90.44(6) . . ?
F6 Sb1 F2 89.84(7) . . ?
F6 Sb1 F3 89.49(6) . . ?
F6 Sb1 F4 179.62(7) . . ?
F6 Sb1 F5 90.45(6) . . ?
N99 C98 C97 179.1(3) . . ?


_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_8725sadabs
_database_code_depnum_ccdc_archive 'CCDC 1407666'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_block_code                HAI-HA-114-01


_audit_creation_date             2014-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4813)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 Title
;
_chemical_formula_moiety         'C17 H32 N2 P, F6 Sb'
_chemical_formula_sum            'C17 H32 F6 N2 P Sb'
_chemical_formula_weight         531.16
_chemical_compound_source        dichloromethane
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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'

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

_symmetry_cell_setting           TRICLINIC
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-p 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   15.028(3)
_cell_length_b                   15.072(3)
_cell_length_c                   15.430(3)
_cell_angle_alpha                75.926(3)
_cell_angle_beta                 82.983(3)
_cell_angle_gamma                74.157(3)
_cell_volume                     3255.4(10)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9887


_cell_measurement_temperature    100
_cell_measurement_theta_max      28.4371
_cell_measurement_theta_min      2.5136
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.678
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.678

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -2.00 1.00 0.1400
1.00 2.00 -1.00 0.1200
-1.00 1.00 1.00 0.0700
1.00 -1.00 -1.00 0.0700
1.00 0.00 1.00 0.0050
-1.00 0.00 -1.00 0.0050

_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            79160
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.512
_diffrn_reflns_theta_min         1.363
_diffrn_ambient_temperature      100
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   1\mS
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11965
_reflns_number_total             16429
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'

_computing_data_collection       'APEX2 (Bruker AXS, 2005-2013)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (G. M. Sheldrick, 2013)'
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         16429
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+3.9758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.1053

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

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are  and  (SADABS).

Highest peak        ?
Deepest hole        ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F15C-F17C \\sim F15C-F16C \\sim F15C-F14C \\sim F16A-F15A \\sim F16A-F14A
\\sim F16A-F18A \\sim F13B-
 F15B \\sim F13B-F16B \\sim F13B-F14B \\sim F15B-F16B \\sim F15B-F14B \\sim
F17C-F16C \\sim F17C-F14C ~
 F15A-F14A \\sim F14A-F18A
 with sigma of 0.02
 Sb3-F15C \\sim Sb3-F16A \\sim Sb3-F13B \\sim Sb3-F15B \\sim Sb3-F17C \\sim
Sb3-F16C \\sim Sb3-F16B ~
 Sb3-F15A \\sim Sb3-F14A \\sim Sb3-F18A \\sim Sb3-F14C \\sim Sb3-F14B
 with sigma of 0.01
3. Others
 Fixed Sof: F13C(0.25) F14C(0.25) F15C(0.25) F16C(0.25) F17C(0.25) F18C(0.25)
 F16A(0.5) F15A(0.5) F14B(0.25) F17A(0.5) F15B(0.25) F18A(0.5) F16B(0.25)
 F13A(0.5) F17B(0.25) F13B(0.25) F14A(0.5) F18B(0.25)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C12(H12), C26(H26), C32(H32), C46(H46), C52(H52)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C22(H22A,H22B), C23(H23A,H23B), C27(H27A,H27B),
  C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C42(H42A,H42B), C43(H43A,H43B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
  C50(H50A,H50B), C51(H51A,H51B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.44016(2) 0.26893(2) 0.95313(2) 0.01818(6) Uani 1 1 d . . . . .
F1 F 0.37745(17) 0.23260(16) 1.06363(16) 0.0286(5) Uani 1 1 d . . . . .
F2 F 0.50419(18) 0.30505(17) 0.84354(16) 0.0325(6) Uani 1 1 d . . . . .
F3 F 0.54128(17) 0.16523(17) 0.98587(17) 0.0318(6) Uani 1 1 d . . . . .
F4 F 0.3896(2) 0.1942(2) 0.90275(18) 0.0412(7) Uani 1 1 d . . . . .
F5 F 0.33953(17) 0.37311(18) 0.92155(19) 0.0384(6) Uani 1 1 d . . . . .
F6 F 0.49149(17) 0.34293(17) 1.00415(17) 0.0321(6) Uani 1 1 d . . . . .
Sb2 Sb 0.18176(2) 0.57194(2) 0.34412(2) 0.01837(7) Uani 1 1 d . . . . .
F7 F 0.21735(18) 0.62540(19) 0.42757(18) 0.0383(6) Uani 1 1 d . . . . .
F8 F 0.24425(18) 0.45016(17) 0.40105(17) 0.0339(6) Uani 1 1 d . . . . .
F9 F 0.07350(16) 0.56058(16) 0.41554(16) 0.0268(5) Uani 1 1 d . . . . .
F10 F 0.14598(16) 0.51925(17) 0.25937(15) 0.0277(5) Uani 1 1 d . . . . .
F11 F 0.28872(18) 0.58593(18) 0.27155(19) 0.0382(7) Uani 1 1 d . . . . .
F12 F 0.11646(19) 0.69235(16) 0.28505(18) 0.0370(6) Uani 1 1 d . . . . .
Sb3 Sb 0.22324(2) 0.05565(2) 0.40945(2) 0.02511(7) Uani 1 1 d . . . . .
F13C F 0.2664(11) 0.0945(11) 0.2783(11) 0.075(4) Uiso 0.25 1 d . . P A 3
F14C F 0.2198(10) -0.0495(7) 0.3677(10) 0.084(5) Uiso 0.25 1 d . . P B 3
F15C F 0.1948(10) 0.0070(9) 0.5257(5) 0.078(4) Uiso 0.25 1 d . . P B 3
F16C F 0.2482(10) 0.1621(7) 0.4289(10) 0.082(5) Uiso 0.25 1 d . . P B 3
F17C F 0.1035(6) 0.1162(9) 0.3794(9) 0.075(4) Uiso 0.25 1 d . . P B 3
F18C F 0.3553(10) -0.0005(11) 0.4134(10) 0.061(4) Uiso 0.25 1 d . . P C 3
P1 P 0.08669(7) 0.61059(7) 0.73949(6) 0.01647(19) Uani 1 1 d . . . . .
N1 N 0.1169(2) 0.7514(2) 0.5940(2) 0.0205(7) Uani 1 1 d . . . . .
N2 N 0.0044(2) 0.6967(2) 0.5696(2) 0.0167(6) Uani 1 1 d . . . . .
C1 C 0.0659(2) 0.6894(2) 0.6259(2) 0.0151(7) Uani 1 1 d . . . . .
C2 C 0.0899(3) 0.8073(3) 0.5047(3) 0.0238(8) Uani 1 1 d . . . . .
H2A H 0.1424 0.7979 0.4595 0.029 Uiso 1 1 calc R . . . .
H2B H 0.0676 0.8755 0.5046 0.029 Uiso 1 1 calc R . . . .
C3 C 0.0121(3) 0.7681(3) 0.4868(3) 0.0204(8) Uani 1 1 d . . . . .
H3A H -0.0464 0.8181 0.4771 0.024 Uiso 1 1 calc R . . . .
H3B H 0.0287 0.7390 0.4341 0.024 Uiso 1 1 calc R . . . .
C4 C 0.1962(3) 0.7621(3) 0.6313(3) 0.0308(10) Uani 1 1 d . . . . .
H4A H 0.1988 0.7285 0.6942 0.046 Uiso 1 1 calc GR . . . .
H4B H 0.1905 0.8293 0.6271 0.046 Uiso 1 1 calc GR . . . .
H4C H 0.2530 0.7357 0.5978 0.046 Uiso 1 1 calc GR . . . .
C5 C -0.0631(3) 0.6417(3) 0.5771(3) 0.0195(8) Uani 1 1 d . . . . .
H5A H -0.1256 0.6841 0.5734 0.029 Uiso 1 1 calc GR . . . .
H5B H -0.0587 0.5959 0.6347 0.029 Uiso 1 1 calc GR . . . .
H5C H -0.0506 0.6080 0.5283 0.029 Uiso 1 1 calc GR . . . .
C6 C 0.0984(3) 0.4898(2) 0.7207(2) 0.0166(7) Uani 1 1 d . . . . .
H6 H 0.0355 0.4798 0.7198 0.020 Uiso 1 1 calc R . . . .
C7 C 0.1546(3) 0.4746(3) 0.6332(3) 0.0216(8) Uani 1 1 d . . . . .
H7A H 0.1205 0.5175 0.5818 0.026 Uiso 1 1 calc R . . . .
H7B H 0.2147 0.4903 0.6319 0.026 Uiso 1 1 calc R . . . .
C8 C 0.1721(3) 0.3724(3) 0.6247(3) 0.0237(8) Uani 1 1 d . . . . .
H8A H 0.1122 0.3588 0.6201 0.028 Uiso 1 1 calc R . . . .
H8B H 0.2106 0.3639 0.5690 0.028 Uiso 1 1 calc R . . . .
C9 C 0.2207(3) 0.3030(3) 0.7041(3) 0.0247(9) Uani 1 1 d . . . . .
H9A H 0.2831 0.3124 0.7055 0.030 Uiso 1 1 calc R . . . .
H9B H 0.2281 0.2376 0.6977 0.030 Uiso 1 1 calc R . . . .
C10 C 0.1652(3) 0.3171(3) 0.7911(3) 0.0272(9) Uani 1 1 d . . . . .
H10A H 0.1991 0.2735 0.8424 0.033 Uiso 1 1 calc R . . . .
H10B H 0.1048 0.3021 0.7921 0.033 Uiso 1 1 calc R . . . .
C11 C 0.1490(3) 0.4191(3) 0.8002(3) 0.0242(9) Uani 1 1 d . . . . .
H11A H 0.2094 0.4323 0.8034 0.029 Uiso 1 1 calc R . . . .
H11B H 0.1117 0.4274 0.8565 0.029 Uiso 1 1 calc R . . . .
C12 C -0.0312(3) 0.6471(2) 0.7945(2) 0.0178(7) Uani 1 1 d . . . . .
H12 H -0.0789 0.6518 0.7526 0.021 Uiso 1 1 calc R . . . .
C13 C -0.0425(3) 0.5736(3) 0.8801(2) 0.0200(8) Uani 1 1 d . . . . .
H13A H 0.0096 0.5624 0.9183 0.024 Uiso 1 1 calc R . . . .
H13B H -0.0406 0.5131 0.8646 0.024 Uiso 1 1 calc R . . . .
C14 C -0.1343(3) 0.6068(3) 0.9322(2) 0.0206(8) Uani 1 1 d . . . . .
H14A H -0.1865 0.6120 0.8962 0.025 Uiso 1 1 calc R . . . .
H14B H -0.1386 0.5595 0.9886 0.025 Uiso 1 1 calc R . . . .
C15 C -0.1420(3) 0.7021(3) 0.9536(3) 0.0222(8) Uani 1 1 d . . . . .
H15A H -0.0921 0.6962 0.9926 0.027 Uiso 1 1 calc R . . . .
H15B H -0.2022 0.7225 0.9862 0.027 Uiso 1 1 calc R . . . .
C16 C -0.1342(3) 0.7757(3) 0.8677(3) 0.0266(9) Uani 1 1 d . . . . .
H16A H -0.1379 0.8370 0.8826 0.032 Uiso 1 1 calc R . . . .
H16B H -0.1866 0.7846 0.8306 0.032 Uiso 1 1 calc R . . . .
C17 C -0.0424(3) 0.7449(3) 0.8143(3) 0.0223(8) Uani 1 1 d . . . . .
H17A H 0.0098 0.7427 0.8489 0.027 Uiso 1 1 calc R . . . .
H17B H -0.0406 0.7920 0.7573 0.027 Uiso 1 1 calc R . . . .
P2 P 0.44899(7) 0.74029(7) 0.66369(7) 0.0190(2) Uani 1 1 d . . . . .
N3 N 0.4913(2) 0.5792(2) 0.7989(2) 0.0226(7) Uani 1 1 d . . . . .
N4 N 0.6087(2) 0.6434(2) 0.7684(2) 0.0194(7) Uani 1 1 d . . . . .
C21 C 0.5239(3) 0.6499(2) 0.7473(3) 0.0179(8) Uani 1 1 d . . . . .
C22 C 0.5610(3) 0.5134(3) 0.8585(3) 0.0273(9) Uani 1 1 d . . . . .
H22A H 0.5833 0.4518 0.8408 0.033 Uiso 1 1 calc R . . . .
H22B H 0.5361 0.5029 0.9216 0.033 Uiso 1 1 calc R . . . .
C23 C 0.6383(3) 0.5647(3) 0.8452(3) 0.0238(8) Uani 1 1 d . . . . .
H23A H 0.6422 0.5882 0.8989 0.029 Uiso 1 1 calc R . . . .
H23B H 0.6991 0.5230 0.8314 0.029 Uiso 1 1 calc R . . . .
C24 C 0.4088(3) 0.5519(3) 0.7876(3) 0.0322(10) Uani 1 1 d . . . . .
H24A H 0.3662 0.6056 0.7516 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.3784 0.5324 0.8464 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.4262 0.4991 0.7571 0.048 Uiso 1 1 calc GR . . . .
C25 C 0.6693(3) 0.7055(3) 0.7302(3) 0.0206(8) Uani 1 1 d . . . . .
H25A H 0.6496 0.7418 0.6708 0.031 Uiso 1 1 calc GR . . . .
H25B H 0.7332 0.6675 0.7249 0.031 Uiso 1 1 calc GR . . . .
H25C H 0.6659 0.7490 0.7692 0.031 Uiso 1 1 calc GR . . . .
C26 C 0.4655(3) 0.8520(2) 0.6817(2) 0.0171(7) Uani 1 1 d . . . . .
H26 H 0.5298 0.8570 0.6600 0.021 Uiso 1 1 calc R . . . .
C27 C 0.4510(3) 0.8542(3) 0.7804(3) 0.0239(8) Uani 1 1 d . . . . .
H27A H 0.4982 0.8021 0.8143 0.029 Uiso 1 1 calc R . . . .
H27B H 0.3892 0.8445 0.8032 0.029 Uiso 1 1 calc R . . . .
C28 C 0.4584(3) 0.9492(3) 0.7953(3) 0.0274(9) Uani 1 1 d . . . . .
H28A H 0.4466 0.9495 0.8598 0.033 Uiso 1 1 calc R . . . .
H28B H 0.5220 0.9563 0.7772 0.033 Uiso 1 1 calc R . . . .
C29 C 0.3898(3) 1.0317(3) 0.7423(3) 0.0294(10) Uani 1 1 d . . . . .
H29A H 0.3987 1.0917 0.7507 0.035 Uiso 1 1 calc R . . . .
H29B H 0.3259 1.0284 0.7645 0.035 Uiso 1 1 calc R . . . .
C30 C 0.4028(4) 1.0302(3) 0.6433(3) 0.0367(11) Uani 1 1 d . . . . .
H30A H 0.4642 1.0406 0.6196 0.044 Uiso 1 1 calc R . . . .
H30B H 0.3549 1.0822 0.6103 0.044 Uiso 1 1 calc R . . . .
C31 C 0.3956(4) 0.9352(3) 0.6280(3) 0.0357(11) Uani 1 1 d . . . . .
H31A H 0.3321 0.9278 0.6462 0.043 Uiso 1 1 calc R . . . .
H31B H 0.4073 0.9350 0.5635 0.043 Uiso 1 1 calc R . . . .
C32 C 0.5177(3) 0.7138(3) 0.5603(3) 0.0212(8) Uani 1 1 d . . . . .
H32 H 0.5791 0.7286 0.5575 0.025 Uiso 1 1 calc R . . . .
C33 C 0.4641(3) 0.7744(3) 0.4784(3) 0.0335(10) Uani 1 1 d . . . . .
H33A H 0.4009 0.7644 0.4848 0.040 Uiso 1 1 calc R . . . .
H33B H 0.4581 0.8421 0.4757 0.040 Uiso 1 1 calc R . . . .
C34 C 0.5134(3) 0.7490(3) 0.3911(3) 0.0337(10) Uani 1 1 d . . . . .
H34A H 0.4763 0.7877 0.3400 0.040 Uiso 1 1 calc R . . . .
H34B H 0.5745 0.7638 0.3823 0.040 Uiso 1 1 calc R . . . .
C35 C 0.5267(3) 0.6448(3) 0.3933(3) 0.0307(10) Uani 1 1 d . . . . .
H35A H 0.5608 0.6298 0.3374 0.037 Uiso 1 1 calc R . . . .
H35B H 0.4655 0.6308 0.3972 0.037 Uiso 1 1 calc R . . . .
C36 C 0.5807(3) 0.5844(3) 0.4735(3) 0.0279(9) Uani 1 1 d . . . . .
H36A H 0.6437 0.5946 0.4667 0.033 Uiso 1 1 calc R . . . .
H36B H 0.5868 0.5168 0.4756 0.033 Uiso 1 1 calc R . . . .
C37 C 0.5323(3) 0.6086(3) 0.5614(3) 0.0254(9) Uani 1 1 d . . . . .
H37A H 0.5703 0.5697 0.6118 0.030 Uiso 1 1 calc R . . . .
H37B H 0.4715 0.5929 0.5708 0.030 Uiso 1 1 calc R . . . .
P3 P 0.13625(7) 0.90825(7) 0.07460(7) 0.0185(2) Uani 1 1 d . . . . .
N5 N 0.2935(2) 0.8870(2) 0.1762(2) 0.0182(6) Uani 1 1 d . . . . .
N6 N 0.2757(2) 1.0005(2) 0.0571(2) 0.0196(7) Uani 1 1 d . . . . .
C41 C 0.2424(3) 0.9311(2) 0.1073(3) 0.0178(8) Uani 1 1 d . . . . .
C42 C 0.3719(3) 0.9282(3) 0.1763(3) 0.0206(8) Uani 1 1 d . . . . .
H42A H 0.4320 0.8816 0.1710 0.025 Uiso 1 1 calc R . . . .
H42B H 0.3690 0.9519 0.2314 0.025 Uiso 1 1 calc R . . . .
C43 C 0.3580(3) 1.0092(3) 0.0937(3) 0.0232(8) Uani 1 1 d . . . . .
H43A H 0.3467 1.0710 0.1102 0.028 Uiso 1 1 calc R . . . .
H43B H 0.4124 1.0016 0.0505 0.028 Uiso 1 1 calc R . . . .
C44 C 0.2820(3) 0.8085(3) 0.2489(3) 0.0263(9) Uani 1 1 d . . . . .
H44A H 0.2273 0.7888 0.2403 0.039 Uiso 1 1 calc GR . . . .
H44B H 0.2738 0.8283 0.3059 0.039 Uiso 1 1 calc GR . . . .
H44C H 0.3370 0.7555 0.2494 0.039 Uiso 1 1 calc GR . . . .
C45 C 0.2446(3) 1.0614(3) -0.0284(3) 0.0263(9) Uani 1 1 d . . . . .
H45A H 0.2919 1.0467 -0.0761 0.039 Uiso 1 1 calc GR . . . .
H45B H 0.2347 1.1277 -0.0256 0.039 Uiso 1 1 calc GR . . . .
H45C H 0.1865 1.0507 -0.0408 0.039 Uiso 1 1 calc GR . . . .
C46 C 0.0596(3) 0.9099(3) 0.1786(3) 0.0207(8) Uani 1 1 d . . . . .
H46 H 0.0860 0.8543 0.2268 0.025 Uiso 1 1 calc R . . . .
C47 C 0.0497(3) 1.0013(3) 0.2093(3) 0.0280(9) Uani 1 1 d . . . . .
H47A H 0.0293 1.0560 0.1593 0.034 Uiso 1 1 calc R . . . .
H47B H 0.1108 1.0030 0.2257 0.034 Uiso 1 1 calc R . . . .
C48 C -0.0200(3) 1.0097(3) 0.2896(3) 0.0339(10) Uani 1 1 d . . . . .
H48A H 0.0038 0.9590 0.3417 0.041 Uiso 1 1 calc R . . . .
H48B H -0.0271 1.0712 0.3054 0.041 Uiso 1 1 calc R . . . .
C49 C -0.1139(3) 1.0021(3) 0.2696(3) 0.0310(10) Uani 1 1 d . . . . .
H49A H -0.1563 1.0036 0.3239 0.037 Uiso 1 1 calc R . . . .
H49B H -0.1410 1.0568 0.2220 0.037 Uiso 1 1 calc R . . . .
C50 C -0.1047(3) 0.9115(3) 0.2397(3) 0.0329(10) Uani 1 1 d . . . . .
H50A H -0.1660 0.9092 0.2245 0.039 Uiso 1 1 calc R . . . .
H50B H -0.0828 0.8568 0.2893 0.039 Uiso 1 1 calc R . . . .
C51 C -0.0360(3) 0.9050(3) 0.1578(3) 0.0325(10) Uani 1 1 d . . . . .
H51A H -0.0302 0.8448 0.1399 0.039 Uiso 1 1 calc R . . . .
H51B H -0.0598 0.9576 0.1071 0.039 Uiso 1 1 calc R . . . .
C52 C 0.1846(3) 0.7835(3) 0.0632(3) 0.0195(8) Uani 1 1 d . . . . .
H52 H 0.2168 0.7451 0.1182 0.023 Uiso 1 1 calc R . . . .
C53 C 0.1073(3) 0.7410(3) 0.0490(3) 0.0267(9) Uani 1 1 d . . . . .
H53A H 0.0659 0.7352 0.1040 0.032 Uiso 1 1 calc R . . . .
H53B H 0.0700 0.7841 -0.0003 0.032 Uiso 1 1 calc R . . . .
C54 C 0.1454(3) 0.6446(3) 0.0267(3) 0.0295(10) Uani 1 1 d . . . . .
H54A H 0.1751 0.5994 0.0796 0.035 Uiso 1 1 calc R . . . .
H54B H 0.0935 0.6221 0.0137 0.035 Uiso 1 1 calc R . . . .
C55 C 0.2156(3) 0.6454(3) -0.0526(3) 0.0291(9) Uani 1 1 d . . . . .
H55A H 0.1844 0.6836 -0.1075 0.035 Uiso 1 1 calc R . . . .
H55B H 0.2421 0.5801 -0.0611 0.035 Uiso 1 1 calc R . . . .
C56 C 0.2927(3) 0.6865(3) -0.0378(3) 0.0344(11) Uani 1 1 d . . . . .
H56A H 0.3357 0.6902 -0.0919 0.041 Uiso 1 1 calc R . . . .
H56B H 0.3282 0.6441 0.0130 0.041 Uiso 1 1 calc R . . . .
C57 C 0.2547(3) 0.7848(3) -0.0183(3) 0.0293(10) Uani 1 1 d . . . . .
H57A H 0.2242 0.8286 -0.0714 0.035 Uiso 1 1 calc R . . . .
H57B H 0.3065 0.8083 -0.0067 0.035 Uiso 1 1 calc R . . . .
F16A F 0.2273(5) 0.0190(5) 0.3047(4) 0.036(2) Uiso 0.5 1 d . . P B 1
F15A F 0.2487(4) -0.0688(3) 0.4772(4) 0.0341(13) Uiso 0.5 1 d . . P B 1
F14B F 0.2482(5) -0.0769(4) 0.4445(6) 0.0119(17) Uiso 0.25 1 d . . P B 2
F17A F 0.0955(4) 0.0556(4) 0.4338(4) 0.0275(18) Uiso 0.5 1 d . . P D 1
F15B F 0.2141(7) 0.0711(7) 0.5239(4) 0.016(2) Uiso 0.25 1 d . . P B 2
F18A F 0.1961(5) 0.1854(3) 0.3576(4) 0.0234(19) Uiso 0.5 1 d . . P B 1
F16B F 0.1814(9) 0.1808(5) 0.3529(8) 0.033(5) Uiso 0.25 1 d . . P B 2
F13A F 0.2118(4) 0.0988(5) 0.5210(4) 0.0322(16) Uiso 0.5 1 d . . P E 1
F17B F 0.0932(7) 0.0668(8) 0.4102(8) 0.011(2) Uiso 0.25 1 d . . P F 2
F13B F 0.3462(4) 0.0514(7) 0.3839(7) 0.017(3) Uiso 0.25 1 d . . P B 2
F14A F 0.3483(3) 0.0543(4) 0.4049(4) 0.0250(16) Uiso 0.5 1 d . . P B 1
F18B F 0.2285(8) 0.0422(9) 0.2875(8) 0.020(3) Uiso 0.25 1 d . . P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F1 1.879(2) . ?
Sb1 F2 1.877(2) . ?
Sb1 F3 1.875(2) . ?
Sb1 F4 1.867(2) . ?
Sb1 F5 1.871(2) . ?
Sb1 F6 1.872(2) . ?
Sb2 F7 1.871(2) . ?
Sb2 F8 1.871(2) . ?
Sb2 F9 1.874(2) . ?
Sb2 F10 1.881(2) . ?
Sb2 F11 1.874(2) . ?
Sb2 F12 1.879(2) . ?
Sb3 F14C 1.865(7) . ?
Sb3 F15C 1.812(7) . ?
Sb3 F16C 1.843(7) . ?
Sb3 F17C 1.841(7) . ?
Sb3 F16A 1.820(5) . ?
Sb3 F15A 1.874(4) . ?
Sb3 F14B 1.881(5) . ?
Sb3 F15B 1.821(6) . ?
Sb3 F18A 1.875(4) . ?
Sb3 F16B 1.845(6) . ?
Sb3 F13B 1.828(6) . ?
Sb3 F14A 1.866(4) . ?
P1 C1 1.870(4) . ?
P1 C6 1.870(4) . ?
P1 C12 1.867(4) . ?
N1 C1 1.334(5) . ?
N1 C2 1.469(5) . ?
N1 C4 1.448(5) . ?
N2 C1 1.310(5) . ?
N2 C3 1.472(5) . ?
N2 C5 1.454(5) . ?
C2 C3 1.525(6) . ?
C6 C7 1.535(5) . ?
C6 C11 1.538(5) . ?
C7 C8 1.527(5) . ?
C8 C9 1.520(6) . ?
C9 C10 1.520(5) . ?
C10 C11 1.529(5) . ?
C12 C13 1.530(5) . ?
C12 C17 1.539(5) . ?
C13 C14 1.532(5) . ?
C14 C15 1.522(5) . ?
C15 C16 1.523(6) . ?
C16 C17 1.534(5) . ?
P2 C21 1.857(4) . ?
P2 C26 1.857(4) . ?
P2 C32 1.858(4) . ?
N3 C21 1.337(5) . ?
N3 C22 1.468(5) . ?
N3 C24 1.450(5) . ?
N4 C21 1.326(5) . ?
N4 C23 1.472(5) . ?
N4 C25 1.455(5) . ?
C22 C23 1.531(6) . ?
C26 C27 1.518(5) . ?
C26 C31 1.533(5) . ?
C27 C28 1.538(5) . ?
C28 C29 1.514(6) . ?
C29 C30 1.520(6) . ?
C30 C31 1.540(6) . ?
C32 C33 1.539(6) . ?
C32 C37 1.538(5) . ?
C33 C34 1.537(6) . ?
C34 C35 1.520(6) . ?
C35 C36 1.521(6) . ?
C36 C37 1.534(5) . ?
P3 C41 1.870(4) . ?
P3 C46 1.859(4) . ?
P3 C52 1.865(4) . ?
N5 C41 1.320(5) . ?
N5 C42 1.474(5) . ?
N5 C44 1.451(5) . ?
N6 C41 1.320(5) . ?
N6 C43 1.470(5) . ?
N6 C45 1.458(5) . ?
C42 C43 1.525(6) . ?
C46 C47 1.527(5) . ?
C46 C51 1.535(6) . ?
C47 C48 1.528(6) . ?
C48 C49 1.522(6) . ?
C49 C50 1.510(6) . ?
C50 C51 1.535(6) . ?
C52 C53 1.531(5) . ?
C52 C57 1.539(5) . ?
C53 C54 1.516(5) . ?
C54 C55 1.515(6) . ?
C55 C56 1.518(6) . ?
C56 C57 1.524(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Sb1 F1 179.25(11) . . ?
F3 Sb1 F1 89.95(11) . . ?
F3 Sb1 F2 89.56(11) . . ?
F4 Sb1 F1 90.35(11) . . ?
F4 Sb1 F2 90.21(11) . . ?
F4 Sb1 F3 89.43(12) . . ?
F4 Sb1 F5 91.23(13) . . ?
F4 Sb1 F6 179.55(13) . . ?
F5 Sb1 F1 89.77(11) . . ?
F5 Sb1 F2 90.71(11) . . ?
F5 Sb1 F3 179.29(12) . . ?
F5 Sb1 F6 89.20(12) . . ?
F6 Sb1 F1 89.51(11) . . ?
F6 Sb1 F2 89.92(11) . . ?
F6 Sb1 F3 90.14(11) . . ?
F7 Sb2 F9 89.89(11) . . ?
F7 Sb2 F10 179.46(11) . . ?
F7 Sb2 F11 90.03(12) . . ?
F7 Sb2 F12 90.18(12) . . ?
F8 Sb2 F7 91.71(12) . . ?
F8 Sb2 F9 90.83(11) . . ?
F8 Sb2 F10 88.76(11) . . ?
F8 Sb2 F11 90.39(12) . . ?
F8 Sb2 F12 177.98(12) . . ?
F9 Sb2 F10 90.38(10) . . ?
F9 Sb2 F12 88.46(11) . . ?
F11 Sb2 F9 178.78(11) . . ?
F11 Sb2 F10 89.69(11) . . ?
F11 Sb2 F12 90.32(12) . . ?
F12 Sb2 F10 89.35(12) . . ?
F15C Sb3 F14C 95.6(5) . . ?
F15C Sb3 F16C 96.0(5) . . ?
F15C Sb3 F17C 96.3(5) . . ?
F16C Sb3 F14C 166.3(7) . . ?
F17C Sb3 F14C 91.8(5) . . ?
F17C Sb3 F16C 94.2(5) . . ?
F16A Sb3 F15A 93.2(3) . . ?
F16A Sb3 F18A 95.1(3) . . ?
F16A Sb3 F14A 96.7(3) . . ?
F15A Sb3 F18A 171.6(3) . . ?
F15B Sb3 F14B 93.6(4) . . ?
F15B Sb3 F16B 98.3(5) . . ?
F15B Sb3 F13B 98.5(4) . . ?
F16B Sb3 F14B 164.9(5) . . ?
F13B Sb3 F14B 92.0(4) . . ?
F13B Sb3 F16B 95.3(5) . . ?
F14A Sb3 F15A 90.3(2) . . ?
F14A Sb3 F18A 89.2(3) . . ?
C6 P1 C1 103.76(15) . . ?
C12 P1 C1 98.95(16) . . ?
C12 P1 C6 106.41(16) . . ?
C1 N1 C2 111.3(3) . . ?
C1 N1 C4 128.8(3) . . ?
C4 N1 C2 119.6(3) . . ?
C1 N2 C3 112.1(3) . . ?
C1 N2 C5 128.9(3) . . ?
C5 N2 C3 118.9(3) . . ?
N1 C1 P1 119.2(3) . . ?
N2 C1 P1 129.8(3) . . ?
N2 C1 N1 111.0(3) . . ?
N1 C2 C3 103.0(3) . . ?
N2 C3 C2 102.6(3) . . ?
C7 C6 P1 112.1(2) . . ?
C7 C6 C11 109.3(3) . . ?
C11 C6 P1 106.6(2) . . ?
C8 C7 C6 110.9(3) . . ?
C9 C8 C7 111.8(3) . . ?
C8 C9 C10 110.6(3) . . ?
C9 C10 C11 110.3(3) . . ?
C10 C11 C6 111.6(3) . . ?
C13 C12 P1 109.8(3) . . ?
C13 C12 C17 111.4(3) . . ?
C17 C12 P1 108.1(2) . . ?
C12 C13 C14 111.0(3) . . ?
C15 C14 C13 111.2(3) . . ?
C14 C15 C16 110.2(3) . . ?
C15 C16 C17 110.9(3) . . ?
C16 C17 C12 111.2(3) . . ?
C21 P2 C26 101.99(17) . . ?
C21 P2 C32 98.54(17) . . ?
C26 P2 C32 108.66(17) . . ?
C21 N3 C22 111.5(3) . . ?
C21 N3 C24 127.4(4) . . ?
C24 N3 C22 119.4(3) . . ?
C21 N4 C23 111.8(3) . . ?
C21 N4 C25 128.9(3) . . ?
C25 N4 C23 119.2(3) . . ?
N3 C21 P2 119.3(3) . . ?
N4 C21 P2 130.2(3) . . ?
N4 C21 N3 110.4(3) . . ?
N3 C22 C23 102.7(3) . . ?
N4 C23 C22 102.5(3) . . ?
C27 C26 P2 110.6(3) . . ?
C27 C26 C31 109.9(3) . . ?
C31 C26 P2 108.6(3) . . ?
C26 C27 C28 111.0(3) . . ?
C29 C28 C27 111.6(3) . . ?
C28 C29 C30 110.6(3) . . ?
C29 C30 C31 111.1(4) . . ?
C26 C31 C30 111.2(4) . . ?
C33 C32 P2 109.0(3) . . ?
C37 C32 P2 109.1(3) . . ?
C37 C32 C33 109.4(3) . . ?
C34 C33 C32 111.3(4) . . ?
C35 C34 C33 111.3(4) . . ?
C34 C35 C36 110.0(4) . . ?
C35 C36 C37 111.4(4) . . ?
C36 C37 C32 111.5(3) . . ?
C46 P3 C41 102.23(17) . . ?
C46 P3 C52 109.17(17) . . ?
C52 P3 C41 99.32(16) . . ?
C41 N5 C42 111.8(3) . . ?
C41 N5 C44 129.7(3) . . ?
C44 N5 C42 118.4(3) . . ?
C41 N6 C43 112.0(3) . . ?
C41 N6 C45 128.3(3) . . ?
C45 N6 C43 119.6(3) . . ?
N5 C41 P3 129.8(3) . . ?
N5 C41 N6 110.8(3) . . ?
N6 C41 P3 119.5(3) . . ?
N5 C42 C43 102.6(3) . . ?
N6 C43 C42 102.8(3) . . ?
C47 C46 P3 110.1(3) . . ?
C47 C46 C51 109.2(3) . . ?
C51 C46 P3 108.0(3) . . ?
C46 C47 C48 111.7(3) . . ?
C49 C48 C47 111.4(4) . . ?
C50 C49 C48 110.7(4) . . ?
C49 C50 C51 110.8(3) . . ?
C46 C51 C50 110.9(4) . . ?
C53 C52 P3 110.6(3) . . ?
C53 C52 C57 110.0(3) . . ?
C57 C52 P3 107.3(3) . . ?
C54 C53 C52 111.9(3) . . ?
C55 C54 C53 112.9(3) . . ?
C54 C55 C56 110.5(3) . . ?
C55 C56 C57 111.5(4) . . ?
C56 C57 C52 111.4(3) . . ?

####################################################################### 
# 
# 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_8726sadabs
_database_code_depnum_ccdc_archive 'CCDC 1407667'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_block_code                HAI-HA-128-01
_audit_creation_date             2014-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4813)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 Title
;
_chemical_formula_moiety         '2(C17 H20 Au Cl N2 P), 2(F6 Sb), C H2 Cl2'
_chemical_formula_sum            'C35 H42 Au2 Cl4 F12 N4 P2 Sb2'
_chemical_formula_weight         1587.90
_chemical_compound_source        dichloromethane
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'

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

_symmetry_cell_setting           TRICLINIC
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-p 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   11.9015(15)
_cell_length_b                   13.6615(18)
_cell_length_c                   16.414(2)
_cell_angle_alpha                88.305(2)
_cell_angle_beta                 69.996(2)
_cell_angle_gamma                88.438(2)
_cell_volume                     2506.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9973


_cell_measurement_temperature    100
_cell_measurement_theta_max      31.3138
_cell_measurement_theta_min      2.4142
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.254
_exptl_absorpt_correction_T_max  0.77058
_exptl_absorpt_correction_T_min  0.37125

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0200
0.00 -1.00 0.00 0.0200
1.00 0.00 1.00 0.0800
-1.00 0.00 -1.00 0.0700
0.00 0.00 1.00 0.0250
0.00 0.00 -1.00 0.0180
1.00 0.00 -1.00 0.0600
-1.00 0.00 1.00 0.0500

_exptl_crystal_description       needle
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            74031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.428
_diffrn_reflns_theta_min         1.321
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   1\mS
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13532
_reflns_number_total             16397
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'

_computing_data_collection       'APEX2 (Bruker AXS, 2005-2013)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (G. M. Sheldrick, 2013)'
_refine_diff_density_max         6.374
_refine_diff_density_min         -2.335
_refine_diff_density_rms         0.257
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         16397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+20.9605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1321

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

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.3874 and 0.7855 (SADABS).

Highest peak        ?
Deepest hole        ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F7A(0.5) F7B(0.5) F8A(0.5) F8B(0.5) F10A(0.5) F10B(0.5) F11A(0.5)
 F11B(0.5) Cl3(0.5) Cl4(0.5) C98(0.5) H98A(0.5) H98B(0.5) Cl5(0.5) Cl6(0.5)
 C99(0.5) H99A(0.5) H99B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C22(H22A,H22B), C23(H23A,H23B), C98(H98A,H98B),
 C99(H99A,H99B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.66278(2) 0.70376(2) 0.23987(2) 0.02094(6) Uani 1 1 d . . . . .
Cl1 Cl 0.56908(13) 0.66717(14) 0.38291(10) 0.0339(3) Uani 1 1 d . . . . .
P1 P 0.75945(12) 0.74707(10) 0.10250(9) 0.0174(2) Uani 1 1 d . . . . .
N1 N 0.6902(4) 0.6805(3) -0.0383(3) 0.0193(8) Uani 1 1 d . . . . .
N2 N 0.7330(4) 0.5658(3) 0.0435(3) 0.0190(8) Uani 1 1 d . . . . .
C1 C 0.7261(4) 0.6612(4) 0.0285(3) 0.0168(9) Uani 1 1 d . . . . .
C2 C 0.6563(5) 0.5896(5) -0.0696(4) 0.0240(11) Uani 1 1 d . . . . .
H2A H 0.6965 0.5836 -0.1330 0.029 Uiso 1 1 calc R . . . .
H2B H 0.5687 0.5870 -0.0558 0.029 Uiso 1 1 calc R . . . .
C3 C 0.6997(5) 0.5098(4) -0.0200(4) 0.0241(11) Uani 1 1 d . . . . .
H3A H 0.6354 0.4631 0.0093 0.029 Uiso 1 1 calc R . . . .
H3B H 0.7695 0.4733 -0.0590 0.029 Uiso 1 1 calc R . . . .
C4 C 0.6624(6) 0.7737(5) -0.0733(5) 0.0309(13) Uani 1 1 d . . . . .
H4A H 0.5796 0.7933 -0.0410 0.046 Uiso 1 1 calc GR . . . .
H4B H 0.6721 0.7665 -0.1346 0.046 Uiso 1 1 calc GR . . . .
H4C H 0.7166 0.8237 -0.0679 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.7905(6) 0.5147(4) 0.0978(4) 0.0244(11) Uani 1 1 d . . . . .
H5A H 0.8695 0.4904 0.0616 0.037 Uiso 1 1 calc GR . . . .
H5B H 0.7414 0.4594 0.1280 0.037 Uiso 1 1 calc GR . . . .
H5C H 0.7994 0.5598 0.1405 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.9215(5) 0.7379(4) 0.0656(4) 0.0188(9) Uani 1 1 d . . . . .
C7 C 0.9874(5) 0.7384(4) -0.0225(4) 0.0216(10) Uani 1 1 d . . . . .
H7 H 0.9481 0.7432 -0.0641 0.026 Uiso 1 1 calc R . . . .
C8 C 1.1118(5) 0.7319(4) -0.0492(4) 0.0257(12) Uani 1 1 d . . . . .
H8 H 1.1576 0.7325 -0.1093 0.031 Uiso 1 1 calc R . . . .
C9 C 1.1687(5) 0.7246(4) 0.0109(4) 0.0249(11) Uani 1 1 d . . . . .
H9 H 1.2535 0.7209 -0.0077 0.030 Uiso 1 1 calc R . . . .
C10 C 1.1023(5) 0.7226(5) 0.0984(4) 0.0286(12) Uani 1 1 d . . . . .
H10 H 1.1420 0.7159 0.1397 0.034 Uiso 1 1 calc R . . . .
C11 C 0.9783(5) 0.7303(5) 0.1267(4) 0.0249(11) Uani 1 1 d . . . . .
H11 H 0.9331 0.7305 0.1869 0.030 Uiso 1 1 calc R . . . .
C12 C 0.7186(5) 0.8703(4) 0.0785(4) 0.0244(11) Uani 1 1 d . . . . .
C13 C 0.8018(6) 0.9338(5) 0.0259(5) 0.0335(14) Uani 1 1 d . . . . .
H13 H 0.8832 0.9135 0.0013 0.040 Uiso 1 1 calc R . . . .
C14 C 0.7661(7) 1.0281(5) 0.0087(6) 0.0438(18) Uani 1 1 d . . . . .
H14 H 0.8229 1.0715 -0.0288 0.053 Uiso 1 1 calc R . . . .
C15 C 0.6487(8) 1.0582(5) 0.0459(7) 0.047(2) Uani 1 1 d . . . . .
H15 H 0.6249 1.1227 0.0347 0.056 Uiso 1 1 calc R . . . .
C16 C 0.5650(7) 0.9948(6) 0.0998(7) 0.0452(19) Uani 1 1 d . . . . .
H16 H 0.4840 1.0159 0.1250 0.054 Uiso 1 1 calc R . . . .
C17 C 0.5992(6) 0.9008(5) 0.1170(5) 0.0329(14) Uani 1 1 d . . . . .
H17 H 0.5423 0.8575 0.1545 0.039 Uiso 1 1 calc R . . . .
Au2 Au 0.33143(2) 0.70873(2) 0.25318(2) 0.02262(6) Uani 1 1 d . . . . .
Cl2 Cl 0.42382(13) 0.67494(15) 0.11050(10) 0.0354(4) Uani 1 1 d . . . . .
P2 P 0.23275(12) 0.74944(10) 0.38978(9) 0.0181(2) Uani 1 1 d . . . . .
N3 N 0.2621(4) 0.5657(3) 0.4529(3) 0.0193(8) Uani 1 1 d . . . . .
N4 N 0.3013(4) 0.6768(3) 0.5329(3) 0.0190(8) Uani 1 1 d . . . . .
C21 C 0.2670(4) 0.6605(4) 0.4659(3) 0.0167(9) Uani 1 1 d . . . . .
C22 C 0.2953(5) 0.5072(4) 0.5182(4) 0.0231(10) Uani 1 1 d . . . . .
H22A H 0.3600 0.4593 0.4903 0.028 Uiso 1 1 calc R . . . .
H22B H 0.2256 0.4716 0.5578 0.028 Uiso 1 1 calc R . . . .
C23 C 0.3375(5) 0.5832(4) 0.5665(4) 0.0226(10) Uani 1 1 d . . . . .
H23A H 0.2974 0.5758 0.6300 0.027 Uiso 1 1 calc R . . . .
H23B H 0.4252 0.5788 0.5527 0.027 Uiso 1 1 calc R . . . .
C24 C 0.2067(6) 0.5178(4) 0.3986(4) 0.0277(12) Uani 1 1 d . . . . .
H24A H 0.2593 0.4645 0.3674 0.042 Uiso 1 1 calc GR . . . .
H24B H 0.1938 0.5655 0.3567 0.042 Uiso 1 1 calc GR . . . .
H24C H 0.1298 0.4910 0.4350 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.3237(6) 0.7675(5) 0.5687(4) 0.0294(12) Uani 1 1 d . . . . .
H25A H 0.3114 0.7573 0.6304 0.044 Uiso 1 1 calc GR . . . .
H25B H 0.2684 0.8189 0.5616 0.044 Uiso 1 1 calc GR . . . .
H25C H 0.4062 0.7874 0.5380 0.044 Uiso 1 1 calc GR . . . .
C26 C 0.0717(5) 0.7424(4) 0.4240(4) 0.0206(10) Uani 1 1 d . . . . .
C27 C 0.0036(5) 0.7354(4) 0.5126(4) 0.0232(11) Uani 1 1 d . . . . .
H27 H 0.0415 0.7357 0.5549 0.028 Uiso 1 1 calc R . . . .
C28 C -0.1200(5) 0.7280(4) 0.5377(4) 0.0259(12) Uani 1 1 d . . . . .
H28 H -0.1667 0.7241 0.5976 0.031 Uiso 1 1 calc R . . . .
C29 C -0.1752(5) 0.7263(4) 0.4764(5) 0.0281(13) Uani 1 1 d . . . . .
H29 H -0.2597 0.7212 0.4939 0.034 Uiso 1 1 calc R . . . .
C30 C -0.1076(6) 0.7319(6) 0.3901(5) 0.0353(15) Uani 1 1 d . . . . .
H30 H -0.1460 0.7292 0.3481 0.042 Uiso 1 1 calc R . . . .
C31 C 0.0163(6) 0.7415(6) 0.3625(4) 0.0325(14) Uani 1 1 d . . . . .
H31 H 0.0618 0.7473 0.3025 0.039 Uiso 1 1 calc R . . . .
C32 C 0.2703(5) 0.8702(4) 0.4131(4) 0.0241(11) Uani 1 1 d . . . . .
C33 C 0.3892(6) 0.8982(5) 0.3786(5) 0.0317(13) Uani 1 1 d . . . . .
H33 H 0.4479 0.8551 0.3424 0.038 Uiso 1 1 calc R . . . .
C34 C 0.4217(7) 0.9903(5) 0.3977(6) 0.0443(19) Uani 1 1 d . . . . .
H34 H 0.5030 1.0093 0.3758 0.053 Uiso 1 1 calc R . . . .
C35 C 0.3355(7) 1.0531(5) 0.4481(7) 0.051(2) Uani 1 1 d . . . . .
H35 H 0.3571 1.1158 0.4607 0.061 Uiso 1 1 calc R . . . .
C36 C 0.2181(7) 1.0251(5) 0.4805(7) 0.047(2) Uani 1 1 d . . . . .
H36 H 0.1590 1.0687 0.5156 0.057 Uiso 1 1 calc R . . . .
C37 C 0.1850(6) 0.9342(5) 0.4625(5) 0.0344(15) Uani 1 1 d . . . . .
H37 H 0.1034 0.9160 0.4843 0.041 Uiso 1 1 calc R . . . .
Sb2 Sb 0.50228(3) 0.28968(3) 0.25489(2) 0.02185(8) Uani 1 1 d . . . . .
F7A F 0.5901(12) 0.3940(10) 0.2615(8) 0.062(3) Uiso 0.5 1 d . . P A 1
F7B F 0.6410(8) 0.3567(6) 0.2481(5) 0.0322(16) Uiso 0.5 1 d . . P A 2
F8A F 0.3712(11) 0.3639(9) 0.2567(8) 0.057(3) Uiso 0.5 1 d . . P A 1
F8B F 0.4264(9) 0.4072(8) 0.2415(7) 0.046(2) Uiso 0.5 1 d . . P A 2
F9 F 0.4444(5) 0.2944(4) 0.3763(4) 0.0528(12) Uiso 1 1 d . . . . .
F10A F 0.4199(11) 0.1753(9) 0.2425(8) 0.061(3) Uiso 0.5 1 d . . P A 1
F10B F 0.3606(9) 0.2226(7) 0.2666(6) 0.042(2) Uiso 0.5 1 d . . P A 2
F11A F 0.6410(13) 0.2112(10) 0.2447(9) 0.070(3) Uiso 0.5 1 d . . P A 1
F11B F 0.5789(8) 0.1734(6) 0.2712(6) 0.0349(17) Uiso 0.5 1 d . . P A 2
F12 F 0.5584(5) 0.2889(4) 0.1341(3) 0.0485(11) Uiso 1 1 d . . . . .
Sb1 Sb 0.99806(3) 0.56740(3) -0.24926(3) 0.02657(9) Uani 1 1 d . . . . .
F1 F 0.8817(4) 0.6639(4) -0.2398(4) 0.0584(15) Uani 1 1 d . . . . .
F2 F 1.1116(4) 0.6630(4) -0.2608(4) 0.0545(14) Uani 1 1 d . . . . .
F3 F 1.0360(4) 0.5678(4) -0.3704(3) 0.0427(11) Uani 1 1 d . . . . .
F4 F 1.1157(4) 0.4698(4) -0.2604(3) 0.0385(10) Uani 1 1 d . . . . .
F5 F 0.8836(4) 0.4715(4) -0.2364(3) 0.0388(10) Uani 1 1 d . . . . .
F6 F 0.9611(4) 0.5648(4) -0.1282(3) 0.0402(10) Uani 1 1 d . . . . .
Cl3 Cl 0.7530(3) 0.9482(3) 0.2950(2) 0.0416(9) Uani 0.5 1 d . . P . .
Cl4 Cl 0.9564(2) 1.0132(3) 0.15175(17) 0.0313(7) Uani 0.5 1 d . . P . .
C98 C 0.8132(10) 1.0448(8) 0.2225(7) 0.022(2) Uani 0.5 1 d . . P . .
H98A H 0.8179 1.1034 0.2552 0.026 Uiso 0.5 1 calc R . P . .
H98B H 0.7603 1.0612 0.1887 0.026 Uiso 0.5 1 calc R . P . .
Cl5 Cl 0.7681(3) 1.0285(3) -0.2114(2) 0.0407(9) Uani 0.5 1 d . . P . .
Cl6 Cl 0.9777(2) 0.9495(3) -0.34331(17) 0.0323(7) Uani 0.5 1 d . . P . .
C99 C 0.8331(14) 0.9285(13) -0.2737(10) 0.045(4) Uani 0.5 1 d . . P . .
H99A H 0.7832 0.9109 -0.3084 0.054 Uiso 0.5 1 calc R . P . .
H99B H 0.8344 0.8721 -0.2348 0.054 Uiso 0.5 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.2748(15) . ?
Au1 P1 2.2229(14) . ?
P1 C1 1.856(6) . ?
P1 C6 1.815(5) . ?
P1 C12 1.810(6) . ?
N1 C1 1.324(7) . ?
N1 C2 1.476(8) . ?
N1 C4 1.457(7) . ?
N2 C1 1.326(7) . ?
N2 C3 1.474(7) . ?
N2 C5 1.450(7) . ?
C2 C3 1.525(9) . ?
C6 C7 1.389(8) . ?
C6 C11 1.388(8) . ?
C7 C8 1.394(8) . ?
C8 C9 1.374(9) . ?
C9 C10 1.382(9) . ?
C10 C11 1.390(8) . ?
C12 C13 1.377(9) . ?
C12 C17 1.400(8) . ?
C13 C14 1.397(9) . ?
C14 C15 1.376(11) . ?
C15 C16 1.387(12) . ?
C16 C17 1.387(10) . ?
Au2 Cl2 2.2762(15) . ?
Au2 P2 2.2253(14) . ?
P2 C21 1.853(5) . ?
P2 C26 1.808(6) . ?
P2 C32 1.807(6) . ?
N3 C21 1.324(7) . ?
N3 C22 1.472(7) . ?
N3 C24 1.456(8) . ?
N4 C21 1.325(7) . ?
N4 C23 1.489(7) . ?
N4 C25 1.455(7) . ?
C22 C23 1.520(8) . ?
C26 C27 1.403(8) . ?
C26 C31 1.382(9) . ?
C27 C28 1.391(8) . ?
C28 C29 1.378(10) . ?
C29 C30 1.370(10) . ?
C30 C31 1.396(9) . ?
C32 C33 1.392(9) . ?
C32 C37 1.372(9) . ?
C33 C34 1.402(10) . ?
C34 C35 1.373(12) . ?
C35 C36 1.375(11) . ?
C36 C37 1.383(10) . ?
Sb2 F7A 1.818(13) . ?
Sb2 F7B 1.878(8) . ?
Sb2 F8A 1.829(12) . ?
Sb2 F8B 1.865(10) . ?
Sb2 F9 1.874(6) . ?
Sb2 F10A 1.919(13) . ?
Sb2 F10B 1.890(10) . ?
Sb2 F11A 1.904(14) . ?
Sb2 F11B 1.868(9) . ?
Sb2 F12 1.864(5) . ?
Sb1 F1 1.857(5) . ?
Sb1 F2 1.864(5) . ?
Sb1 F3 1.882(4) . ?
Sb1 F4 1.873(4) . ?
Sb1 F5 1.871(4) . ?
Sb1 F6 1.882(4) . ?
Cl3 C98 1.745(12) . ?
Cl4 C98 1.754(10) . ?
Cl5 C99 1.731(17) . ?
Cl6 C99 1.735(13) . ?

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
P1 Au1 Cl1 176.53(6) . . ?
C1 P1 Au1 110.26(16) . . ?
C6 P1 Au1 116.63(19) . . ?
C6 P1 C1 100.9(2) . . ?
C12 P1 Au1 111.5(2) . . ?
C12 P1 C1 109.1(3) . . ?
C12 P1 C6 107.9(3) . . ?
C1 N1 C2 110.5(5) . . ?
C1 N1 C4 130.5(5) . . ?
C4 N1 C2 118.1(5) . . ?
C1 N2 C3 110.8(5) . . ?
C1 N2 C5 128.7(5) . . ?
C5 N2 C3 119.0(5) . . ?
N1 C1 P1 129.3(4) . . ?
N1 C1 N2 111.9(5) . . ?
N2 C1 P1 118.7(4) . . ?
N1 C2 C3 102.9(4) . . ?
N2 C3 C2 102.8(5) . . ?
C7 C6 P1 120.3(4) . . ?
C11 C6 P1 119.0(4) . . ?
C11 C6 C7 120.6(5) . . ?
C6 C7 C8 119.2(6) . . ?
C9 C8 C7 120.4(6) . . ?
C8 C9 C10 119.9(5) . . ?
C9 C10 C11 120.7(6) . . ?
C6 C11 C10 119.0(6) . . ?
C13 C12 P1 121.7(5) . . ?
C13 C12 C17 120.4(6) . . ?
C17 C12 P1 117.9(5) . . ?
C12 C13 C14 119.7(7) . . ?
C15 C14 C13 120.1(7) . . ?
C14 C15 C16 120.3(7) . . ?
C15 C16 C17 120.2(7) . . ?
C16 C17 C12 119.3(7) . . ?
P2 Au2 Cl2 175.88(6) . . ?
C21 P2 Au2 110.46(17) . . ?
C26 P2 Au2 115.6(2) . . ?
C26 P2 C21 101.5(2) . . ?
C32 P2 Au2 112.1(2) . . ?
C32 P2 C21 108.3(3) . . ?
C32 P2 C26 108.3(3) . . ?
C21 N3 C22 110.6(5) . . ?
C21 N3 C24 128.7(5) . . ?
C24 N3 C22 119.2(5) . . ?
C21 N4 C23 110.4(5) . . ?
C21 N4 C25 131.3(5) . . ?
C25 N4 C23 117.7(5) . . ?
N3 C21 P2 118.7(4) . . ?
N3 C21 N4 112.0(5) . . ?
N4 C21 P2 129.3(4) . . ?
N3 C22 C23 103.5(4) . . ?
N4 C23 C22 102.3(4) . . ?
C27 C26 P2 120.1(4) . . ?
C31 C26 P2 119.7(5) . . ?
C31 C26 C27 120.2(5) . . ?
C28 C27 C26 119.3(6) . . ?
C29 C28 C27 120.5(6) . . ?
C30 C29 C28 119.6(6) . . ?
C29 C30 C31 121.5(7) . . ?
C26 C31 C30 118.8(6) . . ?
C33 C32 P2 118.2(5) . . ?
C37 C32 P2 121.7(5) . . ?
C37 C32 C33 120.1(6) . . ?
C32 C33 C34 119.6(7) . . ?
C35 C34 C33 119.7(7) . . ?
C34 C35 C36 120.0(7) . . ?
C35 C36 C37 120.8(7) . . ?
C32 C37 C36 119.8(6) . . ?
F7A Sb2 F8A 94.4(6) . . ?
F7A Sb2 F9 84.4(4) . . ?
F7A Sb2 F10A 175.9(6) . . ?
F7A Sb2 F11A 86.6(6) . . ?
F7A Sb2 F12 94.6(4) . . ?
F7B Sb2 F10B 177.7(4) . . ?
F8A Sb2 F9 87.2(4) . . ?
F8A Sb2 F10A 88.9(6) . . ?
F8A Sb2 F11A 176.0(5) . . ?
F8A Sb2 F12 91.5(4) . . ?
F8B Sb2 F7B 90.8(4) . . ?
F8B Sb2 F9 93.5(4) . . ?
F8B Sb2 F10B 89.3(4) . . ?
F8B Sb2 F11B 178.4(4) . . ?
F9 Sb2 F7B 91.8(3) . . ?
F9 Sb2 F10A 98.2(4) . . ?
F9 Sb2 F10B 85.9(3) . . ?
F9 Sb2 F11A 96.7(4) . . ?
F11A Sb2 F10A 89.9(6) . . ?
F11B Sb2 F7B 88.4(4) . . ?
F11B Sb2 F9 85.1(3) . . ?
F11B Sb2 F10B 91.5(4) . . ?
F12 Sb2 F7B 87.8(3) . . ?
F12 Sb2 F8B 84.8(4) . . ?
F12 Sb2 F9 178.3(2) . . ?
F12 Sb2 F10A 82.8(4) . . ?
F12 Sb2 F10B 94.5(3) . . ?
F12 Sb2 F11A 84.6(4) . . ?
F12 Sb2 F11B 96.6(3) . . ?
F1 Sb1 F2 90.3(3) . . ?
F1 Sb1 F3 90.4(2) . . ?
F1 Sb1 F4 179.2(2) . . ?
F1 Sb1 F5 89.6(2) . . ?
F1 Sb1 F6 90.5(2) . . ?
F2 Sb1 F3 90.3(2) . . ?
F2 Sb1 F4 89.8(2) . . ?
F2 Sb1 F5 179.4(2) . . ?
F2 Sb1 F6 90.2(2) . . ?
F4 Sb1 F3 88.85(19) . . ?
F4 Sb1 F6 90.26(19) . . ?
F5 Sb1 F3 90.3(2) . . ?
F5 Sb1 F4 90.3(2) . . ?
F5 Sb1 F6 89.22(19) . . ?
F6 Sb1 F3 179.0(2) . . ?
Cl3 C98 Cl4 110.6(6) . . ?
Cl5 C99 Cl6 113.2(8) . . ?


_shelxl_version_number           2013-4


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/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_8866sadabs
_database_code_depnum_ccdc_archive 'CCDC 1407668'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_block_code                HAI-HA-155-01
_audit_creation_date             2014-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 Title
;
_chemical_formula_moiety         'C23 H30 Au Cl N2 P, F6 Sb'
_chemical_formula_sum            'C23 H30 Au Cl F6 N2 P Sb'
_chemical_formula_weight         833.62
_chemical_compound_source        dichloromethane
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-p 2yn'
_symmetry_Int_Tables_number      14


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                   15.8215(7)
_cell_length_b                   10.3524(7)
_cell_length_c                   18.0617(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.205(3)
_cell_angle_gamma                90
_cell_volume                     2676.7(2)
_cell_formula_units_Z            4


_cell_measurement_reflns_used    81778
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0987
_cell_measurement_theta_min      2.8453
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.701
_exptl_absorpt_correction_T_max  0.70509
_exptl_absorpt_correction_T_min  0.50095

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0300
0.00 0.00 -1.00 0.0300
-1.00 -2.00 0.00 0.0350
1.00 2.00 0.00 0.0450
2.00 -1.00 0.00 0.0550
-2.00 1.00 0.00 0.0550

_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            76143
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.132
_diffrn_reflns_theta_min         3.015
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Helios focusing multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   '0.2 x 2mm^2^ focus rotating anode'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9620
_reflns_number_total             10154
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'REVALCCD V. 1.6, 2008'

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'REVALCCD V. 1.6, 2008'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2013)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_refine_diff_density_max         0.529
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         10154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0138
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0131P)²+1.7217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0321
_refine_ls_wR_factor_ref         0.0333

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

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.5017 and 0.7166 (SADABS).

Highest peak        ?
Deepest hole        ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.56275(2) 0.64562(2) 0.53571(2) 0.01329(1) Uani 1 1 d . . . . .
Cl1 Cl 0.56217(2) 0.56097(3) 0.65249(2) 0.01795(6) Uani 1 1 d . . . . .
P1 P 0.57855(2) 0.74105(3) 0.43132(2) 0.01276(5) Uani 1 1 d . . . . .
N1 N 0.58184(8) 0.63885(11) 0.28666(7) 0.01449(19) Uani 1 1 d . . . . .
N2 N 0.67738(7) 0.53744(10) 0.40842(7) 0.01364(18) Uani 1 1 d . . . . .
C1 C 0.61329(9) 0.62509(12) 0.36790(8) 0.0128(2) Uani 1 1 d . . . . .
C2 C 0.48232(9) 0.65497(13) 0.22940(8) 0.0167(2) Uani 1 1 d . . . . .
H2A H 0.4457 0.6744 0.2609 0.020 Uiso 1 1 calc R . . . .
H2B H 0.4585 0.5730 0.1995 0.020 Uiso 1 1 calc R . . . .
C3 C 0.46847(11) 0.76297(15) 0.16820(9) 0.0217(3) Uani 1 1 d . . . . .
H3A H 0.4842 0.8468 0.1973 0.026 Uiso 1 1 calc R . . . .
H3B H 0.4021 0.7659 0.1281 0.026 Uiso 1 1 calc R . . . .
C4 C 0.53004(12) 0.74222(15) 0.12305(9) 0.0238(3) Uani 1 1 d . . . . .
H4A H 0.5089 0.6646 0.0879 0.029 Uiso 1 1 calc R . . . .
H4B H 0.5248 0.8176 0.0876 0.029 Uiso 1 1 calc R . . . .
C5 C 0.63145(11) 0.72497(15) 0.18486(9) 0.0220(3) Uani 1 1 d . . . . .
H5A H 0.6539 0.8060 0.2162 0.026 Uiso 1 1 calc R . . . .
H5B H 0.6705 0.7077 0.1553 0.026 Uiso 1 1 calc R . . . .
C6 C 0.64274(10) 0.61376(14) 0.24429(8) 0.0184(2) Uani 1 1 d . . . . .
H6A H 0.6249 0.5311 0.2139 0.022 Uiso 1 1 calc R . . . .
H6B H 0.7087 0.6073 0.2849 0.022 Uiso 1 1 calc R . . . .
C7 C 0.68580(10) 0.41488(13) 0.36911(9) 0.0179(2) Uani 1 1 d . . . . .
H7A H 0.7463 0.4130 0.3652 0.022 Uiso 1 1 calc R . . . .
H7B H 0.6352 0.4097 0.3130 0.022 Uiso 1 1 calc R . . . .
C8 C 0.67948(10) 0.29978(13) 0.41944(10) 0.0210(3) Uani 1 1 d . . . . .
H8A H 0.6158 0.2960 0.4170 0.025 Uiso 1 1 calc R . . . .
H8B H 0.6899 0.2192 0.3950 0.025 Uiso 1 1 calc R . . . .
C9 C 0.75023(11) 0.30728(14) 0.50840(10) 0.0234(3) Uani 1 1 d . . . . .
H9A H 0.8142 0.3001 0.5119 0.028 Uiso 1 1 calc R . . . .
H9B H 0.7403 0.2346 0.5394 0.028 Uiso 1 1 calc R . . . .
C10 C 0.73999(11) 0.43468(14) 0.54568(9) 0.0211(3) Uani 1 1 d . . . . .
H10A H 0.7897 0.4419 0.6021 0.025 Uiso 1 1 calc R . . . .
H10B H 0.6789 0.4368 0.5485 0.025 Uiso 1 1 calc R . . . .
C11 C 0.74665(9) 0.54829(13) 0.49498(8) 0.0157(2) Uani 1 1 d . . . . .
H11A H 0.7358 0.6296 0.5185 0.019 Uiso 1 1 calc R . . . .
H11B H 0.8103 0.5517 0.4974 0.019 Uiso 1 1 calc R . . . .
C12 C 0.67828(9) 0.84911(12) 0.46557(8) 0.0145(2) Uani 1 1 d . . . . .
C13 C 0.70743(9) 0.90620(13) 0.54293(8) 0.0173(2) Uani 1 1 d . . . . .
H13 H 0.6733 0.8918 0.5745 0.021 Uiso 1 1 calc R . . . .
C14 C 0.78666(10) 0.98400(13) 0.57312(9) 0.0204(2) Uani 1 1 d . . . . .
H14 H 0.8064 1.0232 0.6254 0.024 Uiso 1 1 calc R . . . .
C15 C 0.83725(10) 1.00488(13) 0.52721(10) 0.0208(3) Uani 1 1 d . . . . .
H15 H 0.8919 1.0570 0.5486 0.025 Uiso 1 1 calc R . . . .
C16 C 0.80782(10) 0.94943(14) 0.45015(10) 0.0211(3) Uani 1 1 d . . . . .
H16 H 0.8420 0.9644 0.4186 0.025 Uiso 1 1 calc R . . . .
C17 C 0.72824(10) 0.87184(13) 0.41899(9) 0.0186(2) Uani 1 1 d . . . . .
H17 H 0.7080 0.8345 0.3662 0.022 Uiso 1 1 calc R . . . .
C18 C 0.47830(9) 0.83774(13) 0.36760(8) 0.0158(2) Uani 1 1 d . . . . .
C19 C 0.38856(10) 0.79087(14) 0.35104(9) 0.0188(2) Uani 1 1 d . . . . .
H19 H 0.3814 0.7099 0.3725 0.023 Uiso 1 1 calc R . . . .
C20 C 0.31042(10) 0.86348(15) 0.30317(10) 0.0222(3) Uani 1 1 d . . . . .
H20 H 0.2496 0.8306 0.2899 0.027 Uiso 1 1 calc R . . . .
C21 C 0.32124(11) 0.98436(16) 0.27474(9) 0.0243(3) Uani 1 1 d . . . . .
H21 H 0.2676 1.0340 0.2425 0.029 Uiso 1 1 calc R . . . .
C22 C 0.40983(11) 1.03310(15) 0.29317(10) 0.0239(3) Uani 1 1 d . . . . .
H22 H 0.4166 1.1166 0.2746 0.029 Uiso 1 1 calc R . . . .
C23 C 0.48888(10) 0.95922(14) 0.33901(9) 0.0191(2) Uani 1 1 d . . . . .
H23 H 0.5495 0.9915 0.3507 0.023 Uiso 1 1 calc R . . . .
Sb1 Sb 0.43900(2) 0.82326(2) 0.84457(2) 0.01552(2) Uani 1 1 d . . . . .
F1 F 0.33848(7) 0.70616(10) 0.80300(6) 0.02672(19) Uani 1 1 d . . . . .
F2 F 0.53901(7) 0.93956(10) 0.88562(7) 0.0337(2) Uani 1 1 d . . . . .
F3 F 0.49604(7) 0.71940(10) 0.93768(6) 0.0294(2) Uani 1 1 d . . . . .
F4 F 0.37556(7) 0.91597(10) 0.89470(7) 0.0310(2) Uani 1 1 d . . . . .
F5 F 0.38021(8) 0.92449(12) 0.75010(7) 0.0370(2) Uani 1 1 d . . . . .
F6 F 0.50037(8) 0.72770(12) 0.79349(7) 0.0354(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 Cl1 2.2878(3) . ?
Au1 P1 2.2350(3) . ?
P1 C1 1.8951(13) . ?
P1 C12 1.8146(13) . ?
P1 C18 1.8131(14) . ?
N1 C1 1.3413(16) . ?
N1 C2 1.4798(18) . ?
N1 C6 1.4864(17) . ?
N2 C1 1.3249(16) . ?
N2 C7 1.4874(17) . ?
N2 C11 1.4827(17) . ?
C2 C3 1.5211(19) . ?
C3 C4 1.529(2) . ?
C4 C5 1.525(2) . ?
C5 C6 1.532(2) . ?
C7 C8 1.528(2) . ?
C8 C9 1.519(2) . ?
C9 C10 1.521(2) . ?
C10 C11 1.5215(19) . ?
C12 C13 1.4019(18) . ?
C12 C17 1.3979(18) . ?
C13 C14 1.3911(19) . ?
C14 C15 1.393(2) . ?
C15 C16 1.390(2) . ?
C16 C17 1.3942(19) . ?
C18 C19 1.4068(19) . ?
C18 C23 1.3964(19) . ?
C19 C20 1.389(2) . ?
C20 C21 1.391(2) . ?
C21 C22 1.390(2) . ?
C22 C23 1.397(2) . ?
Sb1 F1 1.8829(9) . ?
Sb1 F2 1.8719(10) . ?
Sb1 F3 1.8724(9) . ?
Sb1 F4 1.8767(9) . ?
Sb1 F5 1.8770(10) . ?
Sb1 F6 1.8803(9) . ?

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
P1 Au1 Cl1 173.205(12) . . ?
C1 P1 Au1 113.28(4) . . ?
C12 P1 Au1 112.23(5) . . ?
C12 P1 C1 99.36(6) . . ?
C18 P1 Au1 113.43(4) . . ?
C18 P1 C1 111.50(6) . . ?
C18 P1 C12 105.95(6) . . ?
C1 N1 C2 124.42(11) . . ?
C1 N1 C6 121.66(11) . . ?
C2 N1 C6 112.95(11) . . ?
C1 N2 C7 121.57(11) . . ?
C1 N2 C11 125.36(11) . . ?
C11 N2 C7 113.07(10) . . ?
N1 C1 P1 121.73(9) . . ?
N2 C1 P1 116.79(9) . . ?
N2 C1 N1 121.14(11) . . ?
N1 C2 C3 111.84(11) . . ?
C2 C3 C4 110.91(12) . . ?
C5 C4 C3 109.68(12) . . ?
C4 C5 C6 111.91(12) . . ?
N1 C6 C5 108.78(12) . . ?
N2 C7 C8 109.84(11) . . ?
C9 C8 C7 112.58(12) . . ?
C8 C9 C10 110.07(12) . . ?
C9 C10 C11 110.87(12) . . ?
N2 C11 C10 111.50(11) . . ?
C13 C12 P1 117.97(10) . . ?
C17 C12 P1 122.07(10) . . ?
C17 C12 C13 119.90(12) . . ?
C14 C13 C12 119.60(13) . . ?
C13 C14 C15 120.44(13) . . ?
C16 C15 C14 119.98(13) . . ?
C15 C16 C17 120.13(13) . . ?
C16 C17 C12 119.93(13) . . ?
C19 C18 P1 118.39(10) . . ?
C23 C18 P1 121.44(10) . . ?
C23 C18 C19 120.07(13) . . ?
C20 C19 C18 119.72(13) . . ?
C19 C20 C21 119.98(14) . . ?
C22 C21 C20 120.56(14) . . ?
C21 C22 C23 119.99(14) . . ?
C18 C23 C22 119.60(13) . . ?
F2 Sb1 F1 179.82(5) . . ?
F2 Sb1 F3 90.62(5) . . ?
F2 Sb1 F4 90.89(5) . . ?
F2 Sb1 F5 90.51(5) . . ?
F2 Sb1 F6 90.38(5) . . ?
F3 Sb1 F1 89.46(5) . . ?
F3 Sb1 F4 90.73(5) . . ?
F3 Sb1 F5 178.81(5) . . ?
F3 Sb1 F6 89.22(5) . . ?
F4 Sb1 F1 89.27(5) . . ?
F4 Sb1 F5 89.61(5) . . ?
F4 Sb1 F6 178.73(5) . . ?
F5 Sb1 F1 89.40(5) . . ?
F5 Sb1 F6 90.42(6) . . ?
F6 Sb1 F1 89.46(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_8888
_database_code_depnum_ccdc_archive 'CCDC 1407669'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_creation_date             2014-07-23
_audit_block_code                HAI-HA-156-01
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 Title
;
_chemical_name_common            ?
_chemical_compound_source        dichloromethane
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H30 Cl3 N2 P Pt, 2(C H2 Cl2)'
_chemical_formula_sum            'C25 H34 Cl7 N2 P Pt'
_chemical_formula_weight         836.75

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'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

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

_cell_length_a                   8.878(4)
_cell_length_b                   15.409(6)
_cell_length_c                   22.384(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3062(2)
_cell_formula_units_Z            4


_cell_measurement_temperature    100
_cell_measurement_reflns_used    9600
_cell_measurement_theta_min      2.4739
_cell_measurement_theta_max      35.9443

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 -1.00 0.0750
-1.00 0.00 1.00 0.0750
0.00 1.00 0.00 0.0770
0.00 -1.00 0.00 0.0780
0.00 0.00 -1.00 0.0410
0.00 0.00 1.00 0.0080

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    5.265
_shelx_estimated_absorpt_T_min   0.428
_shelx_estimated_absorpt_T_max   0.669

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.44340
_exptl_absorpt_correction_T_max  0.78215
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012/1)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_source                   1\mS
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_detector_area_resol_mean 66.67
_diffrn_reflns_number            109357
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0883
_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       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.249
_diffrn_reflns_theta_max         37.246
_diffrn_reflns_theta_full        25.242
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15230
_reflns_number_gt                14276
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_max     0.973
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 (Bruker AXS, 2005-2013)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXs (G. M. Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2014/7)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2012)'
_computing_publication_material  ?

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

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.4129 and 0.9153 (SADABS).

INTENSITY STATISTICS FOR DATASET

 Resolution  #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma

 Inf - 2.68     127    128     99.2    12.04     114.8   37.24  0.0819  0.0251
2.68 - 1.69     302    302    100.0    16.02      90.7   44.21  0.0731  0.0234
1.69 - 1.32     433    433    100.0    17.53      55.0   43.57  0.0791  0.0218
1.32 - 1.14     439    439    100.0    17.38      36.6   39.65  0.0883  0.0226
1.14 - 1.03     429    429    100.0    17.12      32.0   37.38  0.0907  0.0240
1.03 - 0.96     394    394    100.0    15.85      27.5   34.08  0.0965  0.0263
0.96 - 0.90     423    423    100.0    15.65      21.8   30.88  0.1089  0.0288
0.90 - 0.85     456    456    100.0    14.76      17.9   26.41  0.1248  0.0333
0.85 - 0.81     430    430    100.0    14.27      15.3   23.96  0.1309  0.0369
0.81 - 0.78     411    411    100.0    13.72      14.0   21.82  0.1371  0.0404
0.78 - 0.75     456    456    100.0    13.15      12.8   19.91  0.1405  0.0439
0.75 - 0.72     554    554    100.0    12.64      11.6   17.86  0.1517  0.0489
0.72 - 0.70     393    393    100.0    12.38      10.4   16.12  0.1619  0.0541
0.70 - 0.68     446    446    100.0    11.75       9.2   14.47  0.1779  0.0605
0.68 - 0.67     265    265    100.0    11.81       8.3   13.23  0.1868  0.0666
0.67 - 0.65     544    544    100.0    11.09       7.7   12.10  0.1999  0.0745
0.65 - 0.64     300    301     99.7    10.75       6.7   10.27  0.2179  0.0869
0.64 - 0.62     659    659    100.0    10.49       6.3    9.69  0.2240  0.0927
0.62 - 0.61     359    365     98.4     9.98       5.3    8.19  0.2439  0.1124
0.61 - 0.60     373    377     98.9     6.66       4.9    6.02  0.2698  0.1670
0.60 - 0.59     280    528     53.0     1.29       4.6    3.29  0.2496  0.3253
#------------------------------------------------------------------------------
0.69 - 0.59    3008   3267     92.1     8.83       6.5    9.63  0.2120  0.1058
 Inf - 0.59    8473   8733     97.0    12.55      20.5   21.91  0.1046  0.0374

Merged [A],  lowest resolution = 22.42 Angstroms                              

#------------------------------------------------------------------------------

The crystal diffracted poorly at high angles, presumably due to loss of solute
from the crystal. The high second parameter in the WGHT card is a result of 
downweighting the less-accurate high-angle reflections.  

There is a high residual peak on each side of the Pt atom. We attribute it to
anharmonic displacement of the Pt atom. The peaks point along the c axis of the
unit cell and may be a result of partial loss of solute dichloromethane from 
the crystal, extinction or an inadequate absorption correction due to difficulty
in determining the true thickness of the thin plate-like crystal.

 Highest peak   11.26  at  0.1387  0.5599  0.2414  [  0.71 A from PT1 ]
 Deepest hole   -9.45  at  0.1415  0.3306  0.2110  [  1.77 A from H7B ]
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0755P)²+125.8489P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.080(18)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15230
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_ref         0.2478
_refine_ls_wR_factor_gt          0.2464
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_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 -0.0943(16) 0.7111(9) 0.2636(6) 0.015(2) Uani 1 1 d . . . . .
C2 C -0.1725(16) 0.5812(9) 0.3257(7) 0.017(2) Uani 1 1 d . . . . .
H2A H -0.2451 0.5418 0.3059 0.020 Uiso 1 1 calc R U . . .
H2B H -0.0697 0.5604 0.3163 0.020 Uiso 1 1 calc R U . . .
C3 C -0.196(2) 0.5775(11) 0.3911(7) 0.023(3) Uani 1 1 d . . . . .
H3A H -0.1126 0.6081 0.4115 0.027 Uiso 1 1 calc R U . . .
H3B H -0.1952 0.5162 0.4044 0.027 Uiso 1 1 calc R U . . .
C4 C -0.345(2) 0.6189(12) 0.4088(8) 0.025(3) Uani 1 1 d . . . . .
H4A H -0.4295 0.5854 0.3917 0.030 Uiso 1 1 calc R U . . .
H4B H -0.3551 0.6188 0.4529 0.030 Uiso 1 1 calc R U . . .
C5 C -0.349(2) 0.7106(10) 0.3859(7) 0.022(3) Uani 1 1 d . . . . .
H5A H -0.2649 0.7439 0.4039 0.027 Uiso 1 1 calc R U . . .
H5B H -0.4444 0.7383 0.3982 0.027 Uiso 1 1 calc R U . . .
C6 C -0.3355(17) 0.7139(11) 0.3178(7) 0.020(3) Uani 1 1 d . . . . .
H6A H -0.4210 0.6827 0.2993 0.024 Uiso 1 1 calc R U . . .
H6B H -0.3373 0.7749 0.3039 0.024 Uiso 1 1 calc R U . . .
C7 C -0.0882(15) 0.8515(9) 0.2069(8) 0.017(2) Uani 1 1 d . . . . .
H7A H 0.0122 0.8572 0.2258 0.020 Uiso 1 1 calc R U . . .
H7B H -0.1545 0.8967 0.2242 0.020 Uiso 1 1 calc R U . . .
C8 C -0.0735(19) 0.8663(10) 0.1404(7) 0.019(3) Uani 1 1 d . . . . .
H8A H 0.0058 0.8278 0.1242 0.023 Uiso 1 1 calc R U . . .
H8B H -0.0429 0.9271 0.1330 0.023 Uiso 1 1 calc R U . . .
C9 C -0.2229(19) 0.8480(11) 0.1083(8) 0.021(3) Uani 1 1 d . . . . .
H9A H -0.2084 0.8519 0.0645 0.026 Uiso 1 1 calc R U . . .
H9B H -0.2992 0.8916 0.1202 0.026 Uiso 1 1 calc R U . . .
C10 C -0.2776(17) 0.7561(11) 0.1253(8) 0.020(3) Uani 1 1 d . . . . .
H10A H -0.3752 0.7444 0.1054 0.024 Uiso 1 1 calc R U . . .
H10B H -0.2039 0.7127 0.1109 0.024 Uiso 1 1 calc R U . . .
C11 C -0.2962(17) 0.7472(10) 0.1916(7) 0.019(2) Uani 1 1 d . . . . .
H11A H -0.3732 0.7886 0.2061 0.023 Uiso 1 1 calc R U . . .
H11B H -0.3302 0.6877 0.2015 0.023 Uiso 1 1 calc R U . . .
C12 C 0.1451(19) 0.6704(11) 0.3445(6) 0.020(2) Uani 1 1 d . . . . .
C13 C 0.091(2) 0.7384(11) 0.3813(8) 0.022(3) Uani 1 1 d . . . . .
H13 H 0.0391 0.7867 0.3649 0.027 Uiso 1 1 calc R U . . .
C14 C 0.119(2) 0.7313(15) 0.4444(9) 0.031(4) Uani 1 1 d . . . . .
H14 H 0.0867 0.7762 0.4705 0.037 Uiso 1 1 calc R U . . .
C15 C 0.193(2) 0.6594(14) 0.4675(8) 0.030(4) Uani 1 1 d . . . . .
H15 H 0.2054 0.6544 0.5095 0.035 Uiso 1 1 calc R U . . .
C16 C 0.248(2) 0.5942(13) 0.4303(8) 0.026(3) Uani 1 1 d . . . . .
H16 H 0.3036 0.5470 0.4465 0.031 Uiso 1 1 calc R U . . .
C17 C 0.222(2) 0.5993(13) 0.3691(8) 0.025(3) Uani 1 1 d . . . . .
H17 H 0.2557 0.5540 0.3437 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2236(16) 0.7638(9) 0.2358(7) 0.016(2) Uani 1 1 d . . . . .
C19 C 0.2846(16) 0.8262(9) 0.2737(8) 0.020(3) Uani 1 1 d . . . . .
H19 H 0.2669 0.8243 0.3156 0.024 Uiso 1 1 calc R U . . .
C20 C 0.3737(15) 0.8927(10) 0.2482(10) 0.027(4) Uani 1 1 d . . . . .
H20 H 0.4186 0.9352 0.2732 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3959(18) 0.8961(10) 0.1873(10) 0.026(4) Uani 1 1 d . . . . .
H21 H 0.4532 0.9422 0.1706 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3364(17) 0.8339(11) 0.1507(8) 0.023(3) Uani 1 1 d . . . . .
H22 H 0.3522 0.8374 0.1088 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2519(19) 0.7647(11) 0.1744(7) 0.020(3) Uani 1 1 d . . . . .
H23 H 0.2150 0.7198 0.1492 0.024 Uiso 1 1 calc R U . . .
C24 C 0.431(3) 0.3934(17) 0.5438(9) 0.034(4) Uani 1 1 d . . . . .
H24A H 0.3322 0.4224 0.5378 0.041 Uiso 1 1 calc R U . . .
H24B H 0.4580 0.3990 0.5865 0.041 Uiso 1 1 calc R U . . .
C25 C 0.938(2) 0.4911(13) 0.5868(9) 0.028(3) Uani 1 1 d . . . . .
H25A H 0.8539 0.4594 0.6061 0.033 Uiso 1 1 calc R U . . .
H25B H 1.0203 0.4966 0.6163 0.033 Uiso 1 1 calc R U . . .
N1 N -0.1921(14) 0.6725(8) 0.3009(5) 0.015(2) Uani 1 1 d . . . . .
N2 N -0.1509(16) 0.7649(8) 0.2209(5) 0.018(2) Uani 1 1 d . . . . .
P1 P 0.1076(4) 0.6755(2) 0.26458(17) 0.0136(6) Uani 1 1 d . . . . .
Cl1 Cl -0.1048(4) 0.5432(2) 0.18272(17) 0.0195(6) Uani 1 1 d . . . . .
Cl2 Cl 0.2012(5) 0.4358(3) 0.14888(18) 0.0228(6) Uani 1 1 d . . . . .
Cl3 Cl 0.3972(4) 0.5707(3) 0.23298(19) 0.0222(7) Uani 1 1 d . . . . .
Cl4 Cl 0.5667(9) 0.4454(6) 0.5003(3) 0.0519(16) Uani 1 1 d . . . . .
Cl5 Cl 0.4131(9) 0.2828(4) 0.5256(2) 0.0430(14) Uani 1 1 d . . . . .
Cl6 Cl 1.0025(7) 0.4310(4) 0.5243(3) 0.0405(12) Uani 1 1 d . . . . .
Cl7 Cl 0.8755(7) 0.5954(3) 0.5660(2) 0.0347(10) Uani 1 1 d . . . . .
Pt1 Pt 0.14506(6) 0.55712(3) 0.20970(2) 0.01394(10) 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 1.343(18) . ?
C1 N2 1.36(2) . ?
C1 P1 1.875(15) . ?
C2 C3 1.48(2) . ?
C2 N1 1.52(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.52(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.50(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.53(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.47(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.479(18) . ?
C7 C8 1.51(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.53(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.54(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.50(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.47(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.40(3) . ?
C12 C13 1.41(2) . ?
C12 P1 1.822(15) . ?
C13 C14 1.44(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.39(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.40(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.39(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.39(2) . ?
C18 C23 1.40(2) . ?
C18 P1 1.823(15) . ?
C19 C20 1.41(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.38(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.37(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.41(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 Cl4 1.75(2) . ?
C24 Cl5 1.76(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 Cl7 1.76(2) . ?
C25 Cl6 1.77(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
P1 Pt1 2.224(4) . ?
Cl1 Pt1 2.309(4) . ?
Cl2 Pt1 2.366(4) . ?
Cl3 Pt1 2.308(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 117.8(13) . . ?
N1 C1 P1 118.8(12) . . ?
N2 C1 P1 122.6(11) . . ?
C3 C2 N1 112.3(12) . . ?
C3 C2 H2A 109.1 . . ?
N1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
N1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 111.4(15) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 109.1(14) . . ?
C5 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C4 C5 C6 111.7(13) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N1 C6 C5 108.0(14) . . ?
N1 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N2 C7 C8 112.1(12) . . ?
N2 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C9 111.1(13) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 109.0(13) . . ?
C8 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C11 C10 C9 111.2(14) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 C10 109.1(13) . . ?
N2 C11 H11A 109.9 . . ?
C10 C11 H11A 109.9 . . ?
N2 C11 H11B 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C17 C12 C13 121.0(15) . . ?
C17 C12 P1 120.5(12) . . ?
C13 C12 P1 118.5(14) . . ?
C12 C13 C14 117.2(17) . . ?
C12 C13 H13 121.4 . . ?
C14 C13 H13 121.4 . . ?
C15 C14 C13 120.5(17) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 121.3(17) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 119.1(18) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C12 120.8(17) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C19 C18 C23 121.5(15) . . ?
C19 C18 P1 121.4(12) . . ?
C23 C18 P1 117.2(12) . . ?
C18 C19 C20 118.1(17) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C21 C20 C19 120.5(17) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.6(15) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.8(17) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 118.3(16) . . ?
C18 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
Cl4 C24 Cl5 112.2(11) . . ?
Cl4 C24 H24A 109.2 . . ?
Cl5 C24 H24A 109.2 . . ?
Cl4 C24 H24B 109.2 . . ?
Cl5 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
Cl7 C25 Cl6 111.7(12) . . ?
Cl7 C25 H25A 109.3 . . ?
Cl6 C25 H25A 109.3 . . ?
Cl7 C25 H25B 109.3 . . ?
Cl6 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C1 N1 C6 121.8(13) . . ?
C1 N1 C2 124.2(12) . . ?
C6 N1 C2 113.9(11) . . ?
C1 N2 C11 121.5(12) . . ?
C1 N2 C7 124.0(12) . . ?
C11 N2 C7 113.8(12) . . ?
C12 P1 C18 106.0(7) . . ?
C12 P1 C1 101.4(7) . . ?
C18 P1 C1 108.5(7) . . ?
C12 P1 Pt1 118.7(6) . . ?
C18 P1 Pt1 109.4(5) . . ?
C1 P1 Pt1 112.1(4) . . ?
P1 Pt1 Cl3 86.89(13) . . ?
P1 Pt1 Cl1 94.41(13) . . ?
Cl3 Pt1 Cl1 177.88(15) . . ?
P1 Pt1 Cl2 175.88(15) . . ?
Cl3 Pt1 Cl2 89.85(14) . . ?
Cl1 Pt1 Cl2 88.78(14) . . ?

_refine_diff_density_max         11.547
_refine_diff_density_min         -9.938
_refine_diff_density_rms         0.483



_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;

####################################################################### 
# 
# 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_8909sadabs
_database_code_depnum_ccdc_archive 'CCDC 1407670'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_block_code                GUN-GB-260-01
_audit_creation_date             2014-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 Title
;
_chemical_formula_moiety         'C28 H45 N4 P, 2(F6 Sb)'
_chemical_formula_sum            'C28 H45 F12 N4 P Sb2'
_chemical_formula_weight         940.15
_chemical_compound_source        dichloromethane
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_symmetry_cell_setting           TRICLINIC
_symmetry_space_group_name_H-M   'p -1'
_symmetry_space_group_name_Hall  '-p 1 (#2:1)'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   10.2341(2)
_cell_length_b                   11.9121(3)
_cell_length_c                   14.5106(3)
_cell_angle_alpha                82.3872(10)
_cell_angle_beta                 82.2212(9)
_cell_angle_gamma                87.2389(10)
_cell_volume                     1736.43(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9983


_cell_measurement_temperature    100
_cell_measurement_theta_max      67.2688
_cell_measurement_theta_min      3.0990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.602
_exptl_absorpt_correction_T_max  0.60027
_exptl_absorpt_correction_T_min  0.11584

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 0.00 -1.00 0.0200
-2.00 0.00 1.00 0.0200
0.00 2.00 1.00 0.1300
0.00 -2.00 -1.00 0.1300
1.00 0.00 2.00 0.0600
-1.00 0.00 -2.00 0.0600

_exptl_crystal_description       plate
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41228
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.509
_diffrn_reflns_theta_min         3.099
_diffrn_radiation_monochromator  'MONTEL graded multilayer optic'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker AXS X8 Proteum'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   '0.2 x 2mm^2^ focus rotating anode'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5404
_reflns_number_total             6054
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'

_computing_data_collection       'APEX2 (Bruker AXS, 2005-2013)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (G. M. Sheldrick, 2013)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6054
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+3.1831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0815

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

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.1111 and 0.6481 (SADABS).

Highest peak        ?
Deepest hole        ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
  C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9515(3) 0.2224(3) 0.7965(2) 0.0135(7) Uani 1 1 d . . . . .
C2 C 0.9095(3) 0.2200(3) 0.8924(2) 0.0170(7) Uani 1 1 d . . . . .
H2 H 0.8281 0.2558 0.9138 0.020 Uiso 1 1 calc R . . . .
C3 C 0.9880(4) 0.1648(3) 0.9562(2) 0.0204(8) Uani 1 1 d . . . . .
H3 H 0.9602 0.1636 1.0215 0.024 Uiso 1 1 calc R . . . .
C4 C 1.1067(4) 0.1114(3) 0.9258(3) 0.0204(8) Uani 1 1 d . . . . .
H4 H 1.1595 0.0738 0.9702 0.024 Uiso 1 1 calc R . . . .
C5 C 1.1482(3) 0.1127(3) 0.8307(3) 0.0187(7) Uani 1 1 d . . . . .
H5 H 1.2285 0.0748 0.8099 0.022 Uiso 1 1 calc R . . . .
C6 C 1.0720(3) 0.1698(3) 0.7659(2) 0.0164(7) Uani 1 1 d . . . . .
H6 H 1.1018 0.1731 0.7007 0.020 Uiso 1 1 calc R . . . .
C7 C 0.7842(3) 0.1890(3) 0.6516(2) 0.0146(7) Uani 1 1 d . . . . .
C8 C 0.7695(3) 0.0229(3) 0.7778(2) 0.0179(7) Uani 1 1 d . . . . .
H8A H 0.6840 -0.0147 0.7839 0.022 Uiso 1 1 calc R . . . .
H8B H 0.7593 0.0820 0.8205 0.022 Uiso 1 1 calc R . . . .
C9 C 0.8742(4) -0.0644(3) 0.8082(2) 0.0194(8) Uani 1 1 d . . . . .
H9A H 0.8391 -0.1090 0.8682 0.023 Uiso 1 1 calc R . . . .
H9B H 0.9525 -0.0247 0.8190 0.023 Uiso 1 1 calc R . . . .
C10 C 0.9156(4) -0.1445(3) 0.7349(3) 0.0245(8) Uani 1 1 d . . . . .
H10A H 0.9922 -0.1925 0.7527 0.029 Uiso 1 1 calc R . . . .
H10B H 0.8422 -0.1948 0.7326 0.029 Uiso 1 1 calc R . . . .
C11 C 0.9521(4) -0.0776(3) 0.6390(3) 0.0241(8) Uani 1 1 d . . . . .
H11A H 1.0280 -0.0297 0.6407 0.029 Uiso 1 1 calc R . . . .
H11B H 0.9785 -0.1304 0.5922 0.029 Uiso 1 1 calc R . . . .
C12 C 0.8361(4) -0.0032(3) 0.6107(2) 0.0206(8) Uani 1 1 d . . . . .
H12A H 0.8595 0.0384 0.5473 0.025 Uiso 1 1 calc R . . . .
H12B H 0.7596 -0.0505 0.6093 0.025 Uiso 1 1 calc R . . . .
C13 C 0.6335(4) 0.1590(3) 0.5379(3) 0.0230(8) Uani 1 1 d . . . . .
H13A H 0.5463 0.1986 0.5468 0.028 Uiso 1 1 calc R . . . .
H13B H 0.6262 0.0832 0.5752 0.028 Uiso 1 1 calc R . . . .
C14 C 0.6696(4) 0.1451(4) 0.4346(3) 0.0272(9) Uani 1 1 d . . . . .
H14A H 0.5971 0.1081 0.4126 0.033 Uiso 1 1 calc R . . . .
H14B H 0.7501 0.0960 0.4265 0.033 Uiso 1 1 calc R . . . .
C15 C 0.6939(4) 0.2601(4) 0.3761(3) 0.0282(9) Uani 1 1 d . . . . .
H15A H 0.7281 0.2489 0.3107 0.034 Uiso 1 1 calc R . . . .
H15B H 0.6094 0.3041 0.3753 0.034 Uiso 1 1 calc R . . . .
C16 C 0.7922(4) 0.3263(3) 0.4155(2) 0.0247(8) Uani 1 1 d . . . . .
H16A H 0.8003 0.4027 0.3792 0.030 Uiso 1 1 calc R . . . .
H16B H 0.8799 0.2872 0.4081 0.030 Uiso 1 1 calc R . . . .
C17 C 0.7508(4) 0.3381(3) 0.5190(2) 0.0236(8) Uani 1 1 d . . . . .
H17A H 0.8193 0.3780 0.5430 0.028 Uiso 1 1 calc R . . . .
H17B H 0.6672 0.3833 0.5264 0.028 Uiso 1 1 calc R . . . .
C18 C 0.7379(3) 0.3895(3) 0.7570(2) 0.0130(7) Uani 1 1 d . . . . .
C19 C 0.5437(3) 0.2697(3) 0.7686(3) 0.0186(7) Uani 1 1 d . . . . .
H19A H 0.6065 0.2083 0.7885 0.022 Uiso 1 1 calc R . . . .
H19B H 0.5156 0.2542 0.7089 0.022 Uiso 1 1 calc R . . . .
C20 C 0.4244(3) 0.2723(3) 0.8430(3) 0.0199(8) Uani 1 1 d . . . . .
H20A H 0.4534 0.2850 0.9031 0.024 Uiso 1 1 calc R . . . .
H20B H 0.3812 0.1983 0.8526 0.024 Uiso 1 1 calc R . . . .
C21 C 0.3258(3) 0.3662(3) 0.8141(2) 0.0194(8) Uani 1 1 d . . . . .
H21A H 0.2928 0.3517 0.7558 0.023 Uiso 1 1 calc R . . . .
H21B H 0.2496 0.3675 0.8639 0.023 Uiso 1 1 calc R . . . .
C22 C 0.3926(3) 0.4798(3) 0.7981(2) 0.0199(8) Uani 1 1 d . . . . .
H22A H 0.4140 0.4988 0.8586 0.024 Uiso 1 1 calc R . . . .
H22B H 0.3311 0.5396 0.7735 0.024 Uiso 1 1 calc R . . . .
C23 C 0.5190(3) 0.4777(3) 0.7290(2) 0.0186(7) Uani 1 1 d . . . . .
H23A H 0.4956 0.4739 0.6655 0.022 Uiso 1 1 calc R . . . .
H23B H 0.5656 0.5490 0.7270 0.022 Uiso 1 1 calc R . . . .
C24 C 0.7021(3) 0.5442(3) 0.8564(2) 0.0191(8) Uani 1 1 d . . . . .
H24A H 0.6165 0.5075 0.8772 0.023 Uiso 1 1 calc R . . . .
H24B H 0.6845 0.6216 0.8256 0.023 Uiso 1 1 calc R . . . .
C25 C 0.7740(4) 0.5505(3) 0.9408(2) 0.0211(8) Uani 1 1 d . . . . .
H25A H 0.7823 0.4736 0.9754 0.025 Uiso 1 1 calc R . . . .
H25B H 0.7211 0.5986 0.9836 0.025 Uiso 1 1 calc R . . . .
C26 C 0.9108(4) 0.5989(3) 0.9126(2) 0.0216(8) Uani 1 1 d . . . . .
H26A H 0.9029 0.6786 0.8837 0.026 Uiso 1 1 calc R . . . .
H26B H 0.9561 0.5976 0.9688 0.026 Uiso 1 1 calc R . . . .
C27 C 0.9912(3) 0.5291(3) 0.8430(2) 0.0199(8) Uani 1 1 d . . . . .
H27A H 1.0775 0.5642 0.8212 0.024 Uiso 1 1 calc R . . . .
H27B H 1.0078 0.4518 0.8744 0.024 Uiso 1 1 calc R . . . .
C28 C 0.9186(3) 0.5221(3) 0.7592(2) 0.0150(7) Uani 1 1 d . . . . .
H28A H 0.9119 0.5984 0.7234 0.018 Uiso 1 1 calc R . . . .
H28B H 0.9698 0.4719 0.7174 0.018 Uiso 1 1 calc R . . . .
N1 N 0.8020(3) 0.0777(2) 0.67982(19) 0.0143(6) Uani 1 1 d . . . . .
N2 N 0.7330(3) 0.2242(2) 0.5732(2) 0.0175(6) Uani 1 1 d . . . . .
N3 N 0.6093(3) 0.3799(2) 0.75415(19) 0.0142(6) Uani 1 1 d . . . . .
N4 N 0.7843(3) 0.4778(2) 0.78865(19) 0.0136(6) Uani 1 1 d . . . . .
P1 P 0.86638(8) 0.29495(7) 0.70356(6) 0.01299(18) Uani 1 1 d . . . . .
F7 F 0.5966(2) 0.82393(19) 0.91997(16) 0.0302(5) Uani 1 1 d . . . . .
F8 F 0.4052(3) 0.6779(2) 0.96946(17) 0.0418(6) Uani 1 1 d . . . . .
F9 F 0.4861(2) 0.7439(2) 0.79026(16) 0.0357(6) Uani 1 1 d . . . . .
F10 F 0.2499(2) 0.8092(2) 0.86629(18) 0.0412(6) Uani 1 1 d . . . . .
F11 F 0.4397(2) 0.9586(2) 0.8185(2) 0.0444(7) Uani 1 1 d . . . . .
F12 F 0.3588(3) 0.8900(3) 0.9987(2) 0.0497(7) Uani 1 1 d . . . . .
Sb2 Sb 0.42268(2) 0.81839(2) 0.89379(2) 0.02210(9) Uani 1 1 d . . . . .
F1 F 0.1712(2) 0.39469(19) 0.60784(16) 0.0298(5) Uani 1 1 d . . . . .
F2 F 0.4045(2) 0.39619(19) 0.50396(16) 0.0337(5) Uani 1 1 d . . . . .
F3 F 0.3170(2) 0.2058(2) 0.60188(18) 0.0388(6) Uani 1 1 d . . . . .
F4 F 0.3313(3) 0.2325(2) 0.4173(2) 0.0570(9) Uani 1 1 d . . . . .
F5 F 0.0964(2) 0.2304(2) 0.52314(16) 0.0353(6) Uani 1 1 d . . . . .
F6 F 0.1868(3) 0.4225(2) 0.42268(18) 0.0499(7) Uani 1 1 d . . . . .
Sb1 Sb 0.25070(2) 0.31362(2) 0.51205(2) 0.02173(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.397(5) . ?
C1 C6 1.401(5) . ?
C1 P1 1.806(3) . ?
C2 C3 1.386(5) . ?
C3 C4 1.390(5) . ?
C4 C5 1.386(5) . ?
C5 C6 1.389(5) . ?
C7 N1 1.346(4) . ?
C7 N2 1.327(4) . ?
C7 P1 1.842(3) . ?
C8 C9 1.523(5) . ?
C8 N1 1.485(4) . ?
C9 C10 1.526(5) . ?
C10 C11 1.518(5) . ?
C11 C12 1.516(5) . ?
C12 N1 1.479(4) . ?
C13 C14 1.524(5) . ?
C13 N2 1.491(5) . ?
C14 C15 1.525(6) . ?
C15 C16 1.521(6) . ?
C16 C17 1.527(5) . ?
C17 N2 1.482(5) . ?
C18 N3 1.333(4) . ?
C18 N4 1.333(4) . ?
C18 P1 1.847(3) . ?
C19 C20 1.519(5) . ?
C19 N3 1.481(4) . ?
C20 C21 1.525(5) . ?
C21 C22 1.522(5) . ?
C22 C23 1.527(5) . ?
C23 N3 1.490(4) . ?
C24 C25 1.524(5) . ?
C24 N4 1.489(4) . ?
C25 C26 1.524(5) . ?
C26 C27 1.523(5) . ?
C27 C28 1.521(5) . ?
C28 N4 1.484(4) . ?
F7 Sb2 1.876(2) . ?
F8 Sb2 1.878(2) . ?
F9 Sb2 1.870(2) . ?
F10 Sb2 1.876(2) . ?
F11 Sb2 1.873(3) . ?
F12 Sb2 1.869(2) . ?
F1 Sb1 1.871(2) . ?
F2 Sb1 1.878(2) . ?
F3 Sb1 1.876(2) . ?
F4 Sb1 1.863(2) . ?
F5 Sb1 1.882(2) . ?
F6 Sb1 1.870(3) . ?

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
C2 C1 C6 119.8(3) . . ?
C2 C1 P1 125.5(3) . . ?
C6 C1 P1 114.6(2) . . ?
C3 C2 C1 119.3(3) . . ?
C2 C3 C4 120.8(3) . . ?
C5 C4 C3 120.1(3) . . ?
C4 C5 C6 119.7(3) . . ?
C5 C6 C1 120.2(3) . . ?
N1 C7 P1 120.4(2) . . ?
N2 C7 N1 120.7(3) . . ?
N2 C7 P1 117.2(3) . . ?
N1 C8 C9 113.0(3) . . ?
C8 C9 C10 111.9(3) . . ?
C11 C10 C9 110.4(3) . . ?
C12 C11 C10 110.4(3) . . ?
N1 C12 C11 108.4(3) . . ?
N2 C13 C14 112.2(3) . . ?
C13 C14 C15 110.5(3) . . ?
C16 C15 C14 111.2(3) . . ?
C15 C16 C17 112.1(3) . . ?
N2 C17 C16 109.5(3) . . ?
N3 C18 N4 121.6(3) . . ?
N3 C18 P1 123.5(2) . . ?
N4 C18 P1 114.5(2) . . ?
N3 C19 C20 109.8(3) . . ?
C19 C20 C21 110.9(3) . . ?
C22 C21 C20 109.5(3) . . ?
C21 C22 C23 111.6(3) . . ?
N3 C23 C22 112.7(3) . . ?
N4 C24 C25 109.8(3) . . ?
C24 C25 C26 112.2(3) . . ?
C27 C26 C25 109.8(3) . . ?
C28 C27 C26 110.8(3) . . ?
N4 C28 C27 111.7(3) . . ?
C7 N1 C8 124.6(3) . . ?
C7 N1 C12 120.8(3) . . ?
C12 N1 C8 113.9(3) . . ?
C7 N2 C13 122.8(3) . . ?
C7 N2 C17 124.6(3) . . ?
C17 N2 C13 112.0(3) . . ?
C18 N3 C19 123.2(3) . . ?
C18 N3 C23 123.6(3) . . ?
C19 N3 C23 113.0(3) . . ?
C18 N4 C24 122.1(3) . . ?
C18 N4 C28 124.6(3) . . ?
C28 N4 C24 113.2(3) . . ?
C1 P1 C7 108.55(15) . . ?
C1 P1 C18 107.58(15) . . ?
C7 P1 C18 108.17(15) . . ?
F7 Sb2 F8 89.59(11) . . ?
F7 Sb2 F10 178.47(10) . . ?
F9 Sb2 F7 88.91(10) . . ?
F9 Sb2 F8 89.83(11) . . ?
F9 Sb2 F10 89.78(10) . . ?
F9 Sb2 F11 90.29(12) . . ?
F10 Sb2 F8 89.61(12) . . ?
F11 Sb2 F7 90.51(11) . . ?
F11 Sb2 F8 179.85(13) . . ?
F11 Sb2 F10 90.30(12) . . ?
F12 Sb2 F7 91.13(11) . . ?
F12 Sb2 F8 89.02(13) . . ?
F12 Sb2 F9 178.85(12) . . ?
F12 Sb2 F10 90.16(11) . . ?
F12 Sb2 F11 90.87(13) . . ?
F1 Sb1 F2 89.75(10) . . ?
F1 Sb1 F3 89.75(11) . . ?
F1 Sb1 F5 89.35(10) . . ?
F2 Sb1 F5 178.70(10) . . ?
F3 Sb1 F2 89.30(11) . . ?
F3 Sb1 F5 89.76(11) . . ?
F4 Sb1 F1 179.43(13) . . ?
F4 Sb1 F2 89.92(11) . . ?
F4 Sb1 F3 89.79(13) . . ?
F4 Sb1 F5 90.97(11) . . ?
F4 Sb1 F6 90.37(14) . . ?
F6 Sb1 F1 90.09(12) . . ?
F6 Sb1 F2 89.83(12) . . ?
F6 Sb1 F3 179.11(11) . . ?
F6 Sb1 F5 91.10(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;


_shelxl_version_number           2014/6
####################################################################### 
# 
# 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_9314sadabs
_database_code_depnum_ccdc_archive 'CCDC 1407671'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_block_code                HAI-HA-246-01
_chemical_compound_source        dichloromethane,pentane

_audit_creation_date             2015-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 Title
;
_chemical_formula_moiety         'F6 Sb, C17 H20 N2 P'
_chemical_formula_sum            'C17 H20 F6 N2 P Sb'
_chemical_formula_weight         519.07

_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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'

_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.
;
_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   'p 21/c'
_symmetry_space_group_name_Hall  '-p 2ybc (#14:b1)'
_symmetry_Int_Tables_number      14

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   7.5835(4)
_cell_length_b                   11.1050(4)
_cell_length_c                   23.5818(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.658(5)
_cell_angle_gamma                90
_cell_volume                     1979.38(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    56706


_cell_measurement_temperature    100
_cell_measurement_theta_max      33.0987
_cell_measurement_theta_min      2.6926
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.86809
_exptl_absorpt_correction_T_min  0.77720

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0420
0.00 0.00 1.00 0.0530
0.00 -1.00 0.00 0.0800
0.00 1.00 0.00 0.0880
-1.00 0.00 0.00 0.0800
1.00 0.00 0.00 0.1010
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            50691
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.140
_diffrn_reflns_theta_min         2.695
_diffrn_radiation_monochromator  'Incoatec Helios focusing multilayer optics'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   '0.2 x 2mm^2^ focus rotating anode'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6963
_reflns_number_total             7487
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'REVALCCD V. 1.6, 2008'

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'REVALCCD V. 1.6, 2008'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2013)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_refine_diff_density_max         1.900
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         7487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+1.8987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0976

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

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.7428 and 0.8842 (SADABS).

Highest peak        ?
Deepest hole        ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C17(H17), C11(H11), C14(H14), C10(H10), C8(H8), C7(H7), C15(H15),
 C16(H16), C9(H9)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.29467(2) 0.55033(2) 0.15946(2) 0.01837(5) Uani 1 1 d . . . . .
P1 P 0.98829(6) -0.05246(4) 0.09015(2) 0.01491(8) Uani 1 1 d . . . . .
F1 F 0.3022(2) 0.38238(15) 0.16915(9) 0.0429(4) Uani 1 1 d . . . . .
F6 F 0.0519(2) 0.55095(12) 0.16942(8) 0.0348(3) Uani 1 1 d . . . . .
F5 F 0.53825(19) 0.55087(12) 0.15126(8) 0.0348(3) Uani 1 1 d . . . . .
N2 N 0.94073(18) -0.16649(13) 0.19878(6) 0.0158(2) Uani 1 1 d . . . . .
N1 N 1.1722(2) -0.04957(13) 0.19444(7) 0.0186(3) Uani 1 1 d . . . . .
C13 C 0.7434(2) 0.11793(15) 0.12847(7) 0.0173(3) Uani 1 1 d . . . . .
H13 H 0.6901 0.0539 0.1476 0.021 Uiso 1 1 calc R . . . .
C1 C 1.0259(2) -0.09268(14) 0.16652(7) 0.0141(2) Uani 1 1 d . . . . .
F2 F 0.2457(2) 0.53178(15) 0.08122(6) 0.0361(3) Uani 1 1 d . . . . .
C12 C 0.8898(2) 0.09557(14) 0.09764(6) 0.0144(2) Uani 1 1 d . . . . .
C6 C 0.8130(2) -0.15324(14) 0.06246(6) 0.0160(3) Uani 1 1 d . . . . .
F4 F 0.3403(3) 0.5701(2) 0.23811(7) 0.0609(6) Uani 1 1 d . . . . .
C5 C 0.7683(2) -0.22344(17) 0.18893(8) 0.0209(3) Uani 1 1 d . . . . .
H5A H 0.7027 -0.1859 0.1560 0.031 Uiso 1 1 calc GR . . . .
H5B H 0.7021 -0.2133 0.2226 0.031 Uiso 1 1 calc GR . . . .
H5C H 0.7838 -0.3095 0.1815 0.031 Uiso 1 1 calc GR . . . .
C17 C 0.9715(2) 0.19113(16) 0.07137(7) 0.0189(3) Uani 1 1 d . . . . .
H17 H 1.0721 0.1765 0.0509 0.023 Uiso 1 1 calc R . . . .
F3 F 0.28865(19) 0.71820(13) 0.15081(8) 0.0364(3) Uani 1 1 d . . . . .
C11 C 0.8638(2) -0.27327(15) 0.05507(7) 0.0192(3) Uani 1 1 d . . . . .
H11 H 0.9811 -0.2981 0.0667 0.023 Uiso 1 1 calc R . . . .
C14 C 0.6758(2) 0.23415(16) 0.13111(7) 0.0203(3) Uani 1 1 d . . . . .
H14 H 0.5739 0.2489 0.1510 0.024 Uiso 1 1 calc R . . . .
C10 C 0.7427(3) -0.35601(16) 0.03072(8) 0.0246(3) Uani 1 1 d . . . . .
H10 H 0.7771 -0.4375 0.0262 0.029 Uiso 1 1 calc R . . . .
C3 C 1.2023(2) -0.10330(19) 0.25126(8) 0.0231(3) Uani 1 1 d . . . . .
H3A H 1.2044 -0.0410 0.2813 0.028 Uiso 1 1 calc R . . . .
H3B H 1.3147 -0.1489 0.2552 0.028 Uiso 1 1 calc R . . . .
C8 C 0.5213(3) -0.20059(19) 0.01948(10) 0.0313(4) Uani 1 1 d . . . . .
H8 H 0.4044 -0.1761 0.0072 0.038 Uiso 1 1 calc R . . . .
C4 C 1.0429(2) -0.18713(16) 0.25402(7) 0.0194(3) Uani 1 1 d . . . . .
H4A H 1.0808 -0.2722 0.2581 0.023 Uiso 1 1 calc R . . . .
H4B H 0.9727 -0.1655 0.2861 0.023 Uiso 1 1 calc R . . . .
C7 C 0.6417(3) -0.11699(16) 0.04375(8) 0.0227(3) Uani 1 1 d . . . . .
H7 H 0.6074 -0.0353 0.0476 0.027 Uiso 1 1 calc R . . . .
C15 C 0.7575(3) 0.32913(16) 0.10452(8) 0.0215(3) Uani 1 1 d . . . . .
H15 H 0.7115 0.4084 0.1066 0.026 Uiso 1 1 calc R . . . .
C16 C 0.9055(3) 0.30786(16) 0.07519(8) 0.0224(3) Uani 1 1 d . . . . .
H16 H 0.9621 0.3728 0.0577 0.027 Uiso 1 1 calc R . . . .
C9 C 0.5720(3) -0.32019(18) 0.01310(10) 0.0310(4) Uani 1 1 d . . . . .
H9 H 0.4895 -0.3771 -0.0033 0.037 Uiso 1 1 calc R . . . .
C2 C 1.3070(3) 0.0244(2) 0.17138(11) 0.0322(4) Uani 1 1 d . . . . .
H2A H 1.3610 -0.0201 0.1413 0.048 Uiso 1 1 calc GR . . . .
H2B H 1.3981 0.0448 0.2017 0.048 Uiso 1 1 calc GR . . . .
H2C H 1.2531 0.0985 0.1555 0.048 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F1 1.8793(16) . ?
Sb1 F6 1.8750(14) . ?
Sb1 F5 1.8729(14) . ?
Sb1 F2 1.8636(14) . ?
Sb1 F4 1.8718(16) . ?
Sb1 F3 1.8754(14) . ?
P1 C1 1.8551(16) . ?
P1 C12 1.8200(16) . ?
P1 C6 1.8178(17) . ?
N2 C1 1.322(2) . ?
N2 C5 1.454(2) . ?
N2 C4 1.479(2) . ?
N1 C1 1.332(2) . ?
N1 C3 1.468(2) . ?
N1 C2 1.452(3) . ?
C13 C12 1.398(2) . ?
C13 C14 1.392(2) . ?
C12 C17 1.398(2) . ?
C6 C11 1.402(2) . ?
C6 C7 1.397(2) . ?
C17 C16 1.395(2) . ?
C11 C10 1.390(3) . ?
C14 C15 1.398(3) . ?
C10 C9 1.385(3) . ?
C3 C4 1.531(3) . ?
C8 C7 1.392(3) . ?
C8 C9 1.394(3) . ?
C15 C16 1.386(3) . ?

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
F6 Sb1 F1 90.51(6) . . ?
F6 Sb1 F3 89.69(6) . . ?
F5 Sb1 F1 89.72(6) . . ?
F5 Sb1 F6 178.68(7) . . ?
F5 Sb1 F3 90.06(6) . . ?
F2 Sb1 F1 90.71(8) . . ?
F2 Sb1 F6 90.33(8) . . ?
F2 Sb1 F5 90.97(8) . . ?
F2 Sb1 F4 179.08(7) . . ?
F2 Sb1 F3 90.06(8) . . ?
F4 Sb1 F1 89.70(10) . . ?
F4 Sb1 F6 88.85(9) . . ?
F4 Sb1 F5 89.86(9) . . ?
F4 Sb1 F3 89.54(10) . . ?
F3 Sb1 F1 179.21(9) . . ?
C12 P1 C1 98.93(7) . . ?
C6 P1 C1 104.52(7) . . ?
C6 P1 C12 107.28(7) . . ?
C1 N2 C5 130.75(14) . . ?
C1 N2 C4 110.94(13) . . ?
C5 N2 C4 118.27(14) . . ?
C1 N1 C3 111.51(15) . . ?
C1 N1 C2 127.02(17) . . ?
C2 N1 C3 120.67(16) . . ?
C14 C13 C12 119.93(16) . . ?
N2 C1 P1 131.62(12) . . ?
N2 C1 N1 111.38(14) . . ?
N1 C1 P1 116.71(12) . . ?
C13 C12 P1 124.08(12) . . ?
C13 C12 C17 119.64(15) . . ?
C17 C12 P1 116.26(12) . . ?
C11 C6 P1 115.45(13) . . ?
C7 C6 P1 124.76(13) . . ?
C7 C6 C11 119.49(15) . . ?
C16 C17 C12 120.18(16) . . ?
C10 C11 C6 120.06(17) . . ?
C13 C14 C15 120.08(16) . . ?
C9 C10 C11 120.27(17) . . ?
N1 C3 C4 102.78(13) . . ?
C7 C8 C9 120.15(19) . . ?
N2 C4 C3 103.14(14) . . ?
C8 C7 C6 119.98(17) . . ?
C16 C15 C14 120.15(16) . . ?
C15 C16 C17 119.98(17) . . ?
C10 C9 C8 120.03(18) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'


_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_chemical_absolute_configuration rmad

