# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_cmpd2
_database_code_depnum_ccdc_archive 'CCDC 1486733'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H90 Ag2 Cl10 F18 N6 O7 P4 S2'
_chemical_formula_weight         2323.79

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   19.7186(6)
_cell_length_b                   10.8796(2)
_cell_length_c                   23.3108(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.680(2)
_cell_angle_gamma                90
_cell_volume                     4990.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8608
_cell_measurement_theta_min      4.3270
_cell_measurement_theta_max      72.2480

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             2348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    7.352
_shelx_estimated_absorpt_T_min   0.233
_shelx_estimated_absorpt_T_max   0.472
_exptl_absorpt_correction_T_min  0.49787
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21155
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.800
_diffrn_reflns_theta_max         73.554
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.724
_diffrn_reflns_point_group_measured_fraction_full 0.761
_reflns_number_total             14570
_reflns_number_gt                13222
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.415
_reflns_Friedel_fraction_max     0.449
_reflns_Friedel_fraction_full    0.497

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1631P)²+15.5150P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3625 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.074(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14570
_refine_ls_number_parameters     1153
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.2493
_refine_ls_wR_factor_gt          0.2411
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2278(6) 0.6105(13) 0.3329(6) 0.037(3) Uani 1 1 d . . . . .
H1 H 0.2650 0.5886 0.3111 0.045 Uiso 1 1 calc R U . . .
C2 C 0.1741(8) 0.5300(15) 0.3344(8) 0.055(4) Uani 1 1 d . . . . .
H2 H 0.1740 0.4542 0.3141 0.066 Uiso 1 1 calc R U . . .
C3 C 0.1219(9) 0.5620(14) 0.3654(9) 0.058(4) Uani 1 1 d . . . . .
H3 H 0.0842 0.5079 0.3672 0.070 Uiso 1 1 calc R U . . .
C4 C 0.1220(7) 0.6725(14) 0.3949(7) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.0846 0.6962 0.4163 0.056 Uiso 1 1 calc R U . . .
C5 C 0.1782(6) 0.7466(12) 0.3921(5) 0.031(2) Uani 1 1 d . . . . .
C6 C 0.1830(7) 0.8668(12) 0.4247(6) 0.043(3) Uani 1 1 d . . . . .
H6 H 0.2260 0.9087 0.4152 0.052 Uiso 1 1 calc R U . . .
C7 C 0.1858(8) 0.8456(16) 0.4907(6) 0.054(3) Uani 1 1 d . . . . .
H7A H 0.2070 0.9168 0.5104 0.081 Uiso 1 1 calc R U . . .
H7B H 0.2126 0.7718 0.5003 0.081 Uiso 1 1 calc R U . . .
H7C H 0.1396 0.8349 0.5030 0.081 Uiso 1 1 calc R U . . .
C8 C 0.1141(7) 0.9610(12) 0.3502(5) 0.035(3) Uani 1 1 d . . . . .
C9 C 0.0888(7) 1.0360(12) 0.4428(5) 0.038(3) Uani 1 1 d . . . . .
H9 H 0.0916 1.0085 0.4838 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1203(8) 1.1638(14) 0.4371(7) 0.048(3) Uani 1 1 d . . . . .
H10A H 0.1691 1.1577 0.4301 0.058 Uiso 1 1 calc R U . . .
H10B H 0.1152 1.2132 0.4723 0.058 Uiso 1 1 calc R U . . .
C11 C 0.0788(8) 1.2225(13) 0.3838(7) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.0542 1.2971 0.3950 0.058 Uiso 1 1 calc R U . . .
H11B H 0.1090 1.2439 0.3530 0.058 Uiso 1 1 calc R U . . .
C12 C 0.0291(7) 1.1195(13) 0.3644(6) 0.040(3) Uani 1 1 d . . . . .
C13 C 0.0161(8) 1.0482(12) 0.4200(6) 0.042(3) Uani 1 1 d . . . . .
C14 C -0.0219(8) 0.9251(13) 0.4103(7) 0.049(3) Uani 1 1 d . . . . .
H14A H 0.0034 0.8725 0.3850 0.074 Uiso 1 1 calc R U . . .
H14B H -0.0674 0.9408 0.3924 0.074 Uiso 1 1 calc R U . . .
H14C H -0.0259 0.8838 0.4473 0.074 Uiso 1 1 calc R U . . .
C15 C -0.0243(9) 1.1244(18) 0.4608(7) 0.061(4) Uani 1 1 d . . . . .
H15A H -0.0288 1.0785 0.4965 0.091 Uiso 1 1 calc R U . . .
H15B H -0.0695 1.1417 0.4427 0.091 Uiso 1 1 calc R U . . .
H15C H -0.0004 1.2019 0.4694 0.091 Uiso 1 1 calc R U . . .
C16 C -0.0383(9) 1.1683(19) 0.3322(8) 0.063(4) Uani 1 1 d . . . . .
H16A H -0.0309 1.1804 0.2914 0.095 Uiso 1 1 calc R U . . .
H16B H -0.0513 1.2466 0.3491 0.095 Uiso 1 1 calc R U . . .
H16C H -0.0748 1.1081 0.3359 0.095 Uiso 1 1 calc R U . . .
C17 C 0.0693(7) 1.0604(15) 0.2653(6) 0.042(3) Uani 1 1 d . . . . .
H17A H 0.1166 1.0490 0.2544 0.050 Uiso 1 1 calc R U . . .
H17B H 0.0572 1.1476 0.2580 0.050 Uiso 1 1 calc R U . . .
C18 C 0.0239(6) 0.9825(13) 0.2267(6) 0.038(3) Uani 1 1 d . . . . .
C19 C 0.0220(7) 0.9976(12) 0.1663(6) 0.038(3) Uani 1 1 d . . . . .
C20 C -0.0203(7) 0.9213(15) 0.1308(7) 0.049(3) Uani 1 1 d . . . . .
H20 H -0.0221 0.9331 0.0904 0.059 Uiso 1 1 calc R U . . .
C21 C -0.0593(8) 0.8297(19) 0.1533(9) 0.065(5) Uani 1 1 d . . . . .
H21 H -0.0867 0.7781 0.1285 0.078 Uiso 1 1 calc R U . . .
C22 C -0.0582(8) 0.8139(14) 0.2119(8) 0.051(4) Uani 1 1 d . . . . .
H22 H -0.0860 0.7529 0.2276 0.062 Uiso 1 1 calc R U . . .
C23 C -0.0166(7) 0.8863(12) 0.2480(7) 0.042(3) Uani 1 1 d . . . . .
H23 H -0.0150 0.8714 0.2882 0.051 Uiso 1 1 calc R U . . .
C24 C 0.0301(8) 1.2580(13) 0.1614(6) 0.041(3) Uani 1 1 d . . . . .
C25 C 0.0675(9) 1.3592(13) 0.1815(7) 0.053(4) Uani 1 1 d . . . . .
H25 H 0.1155 1.3595 0.1796 0.064 Uiso 1 1 calc R U . . .
C26 C 0.0359(11) 1.4580(15) 0.2040(8) 0.065(5) Uani 1 1 d . . . . .
H26 H 0.0621 1.5263 0.2179 0.077 Uiso 1 1 calc R U . . .
C27 C -0.0335(12) 1.4595(16) 0.2067(7) 0.066(5) Uani 1 1 d . . . . .
H27 H -0.0553 1.5268 0.2237 0.079 Uiso 1 1 calc R U . . .
C28 C -0.0713(9) 1.3605(18) 0.1840(8) 0.062(4) Uani 1 1 d . . . . .
H28 H -0.1196 1.3637 0.1818 0.075 Uiso 1 1 calc R U . . .
C29 C -0.0395(8) 1.2607(17) 0.1651(8) 0.056(4) Uani 1 1 d . . . . .
H29 H -0.0655 1.1901 0.1541 0.067 Uiso 1 1 calc R U . . .
C30 C 0.0538(7) 1.1103(16) 0.0601(6) 0.046(3) Uani 1 1 d . . . . .
C31 C 0.0910(11) 1.0230(19) 0.0292(8) 0.070(5) Uani 1 1 d . . . . .
H31 H 0.1261 0.9751 0.0479 0.084 Uiso 1 1 calc R U . . .
C32 C 0.0748(12) 1.011(2) -0.0276(10) 0.080(6) Uani 1 1 d . . . . .
H32 H 0.0974 0.9498 -0.0486 0.096 Uiso 1 1 calc R U . . .
C33 C 0.0241(14) 1.087(3) -0.0576(9) 0.093(8) Uani 1 1 d . . . . .
H33 H 0.0156 1.0789 -0.0979 0.112 Uiso 1 1 calc R U . . .
C34 C -0.0111(14) 1.170(3) -0.0284(8) 0.088(7) Uani 1 1 d . . . . .
H34 H -0.0462 1.2181 -0.0469 0.106 Uiso 1 1 calc R U . . .
C35 C 0.0060(11) 1.1813(19) 0.0287(7) 0.069(5) Uani 1 1 d . . . . .
H35 H -0.0166 1.2431 0.0489 0.083 Uiso 1 1 calc R U . . .
C36 C 0.2811(7) 1.3512(15) 0.1673(7) 0.047(3) Uani 1 1 d . . . . .
H36 H 0.2421 1.3616 0.1887 0.057 Uiso 1 1 calc R U . . .
C37 C 0.3322(8) 1.4399(15) 0.1725(7) 0.052(4) Uani 1 1 d . . . . .
H37 H 0.3289 1.5090 0.1971 0.062 Uiso 1 1 calc R U . . .
C38 C 0.3873(8) 1.4230(15) 0.1406(8) 0.055(4) Uani 1 1 d . . . . .
H38 H 0.4234 1.4811 0.1427 0.066 Uiso 1 1 calc R U . . .
C39 C 0.3907(8) 1.3227(14) 0.1056(7) 0.050(3) Uani 1 1 d . . . . .
H39 H 0.4286 1.3115 0.0831 0.060 Uiso 1 1 calc R U . . .
C40 C 0.3375(7) 1.2361(11) 0.1032(6) 0.037(3) Uani 1 1 d . . . . .
C41 C 0.3438(7) 1.1256(14) 0.0628(5) 0.040(3) Uani 1 1 d . . . . .
H41 H 0.3662 1.1572 0.0284 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2800(8) 1.0645(15) 0.0405(6) 0.050(3) Uani 1 1 d . . . . .
H42A H 0.2907 1.0008 0.0128 0.075 Uiso 1 1 calc R U . . .
H42B H 0.2496 1.1256 0.0216 0.075 Uiso 1 1 calc R U . . .
H42C H 0.2576 1.0269 0.0725 0.075 Uiso 1 1 calc R U . . .
C43 C 0.3960(6) 1.0205(12) 0.1488(6) 0.035(3) Uani 1 1 d . . . . .
C44 C 0.4403(8) 0.9691(12) 0.0569(6) 0.046(3) Uani 1 1 d . . . . .
H44 H 0.4238 0.9649 0.0155 0.055 Uiso 1 1 calc R U . . .
C45 C 0.5094(9) 1.0221(15) 0.0652(6) 0.054(4) Uani 1 1 d . . . . .
H45A H 0.5068 1.1127 0.0684 0.064 Uiso 1 1 calc R U . . .
H45B H 0.5363 1.0016 0.0320 0.064 Uiso 1 1 calc R U . . .
C46 C 0.5434(8) 0.9663(19) 0.1213(8) 0.063(4) Uani 1 1 d . . . . .
H46A H 0.5539 1.0311 0.1504 0.075 Uiso 1 1 calc R U . . .
H46B H 0.5859 0.9226 0.1136 0.075 Uiso 1 1 calc R U . . .
C47 C 0.4891(8) 0.8755(13) 0.1420(6) 0.045(3) Uani 1 1 d . . . . .
C48 C 0.4490(8) 0.8386(14) 0.0849(6) 0.049(3) Uani 1 1 d . . . . .
C49 C 0.3836(10) 0.7707(14) 0.0916(8) 0.064(5) Uani 1 1 d . . . . .
H49A H 0.3934 0.6901 0.1089 0.096 Uiso 1 1 calc R U . . .
H49B H 0.3597 0.7598 0.0537 0.096 Uiso 1 1 calc R U . . .
H49C H 0.3550 0.8181 0.1164 0.096 Uiso 1 1 calc R U . . .
C50 C 0.4937(11) 0.7580(15) 0.0470(7) 0.065(5) Uani 1 1 d . . . . .
H50A H 0.4907 0.6718 0.0587 0.097 Uiso 1 1 calc R U . . .
H50B H 0.5411 0.7855 0.0518 0.097 Uiso 1 1 calc R U . . .
H50C H 0.4775 0.7662 0.0065 0.097 Uiso 1 1 calc R U . . .
C51 C 0.5175(12) 0.771(2) 0.1760(9) 0.085(7) Uani 1 1 d . . . . .
H51A H 0.5340 0.7999 0.2142 0.127 Uiso 1 1 calc R U . . .
H51B H 0.5552 0.7348 0.1564 0.127 Uiso 1 1 calc R U . . .
H51C H 0.4821 0.7090 0.1799 0.127 Uiso 1 1 calc R U . . .
C52 C 0.4331(7) 0.9297(12) 0.2376(5) 0.035(3) Uani 1 1 d . . . . .
H52A H 0.4417 0.8418 0.2463 0.042 Uiso 1 1 calc R U . . .
H52B H 0.3858 0.9480 0.2468 0.042 Uiso 1 1 calc R U . . .
C53 C 0.4802(6) 1.0052(11) 0.2759(6) 0.035(3) Uani 1 1 d . . . . .
C54 C 0.4880(7) 0.9744(13) 0.3357(6) 0.037(3) Uani 1 1 d . . . . .
C55 C 0.5324(7) 1.0443(14) 0.3732(6) 0.042(3) Uani 1 1 d . . . . .
H55 H 0.5365 1.0270 0.4132 0.051 Uiso 1 1 calc R U . . .
C56 C 0.5696(8) 1.1385(17) 0.3502(7) 0.056(4) Uani 1 1 d . . . . .
H56 H 0.6012 1.1833 0.3746 0.067 Uiso 1 1 calc R U . . .
C57 C 0.5616(9) 1.1685(15) 0.2925(8) 0.054(4) Uani 1 1 d . . . . .
H57 H 0.5873 1.2339 0.2779 0.065 Uiso 1 1 calc R U . . .
C58 C 0.5166(7) 1.1042(13) 0.2560(6) 0.046(3) Uani 1 1 d . . . . .
H58 H 0.5104 1.1279 0.2168 0.055 Uiso 1 1 calc R U . . .
C59 C 0.4820(7) 0.7148(15) 0.3370(6) 0.038(3) Uani 1 1 d . . . . .
C60 C 0.4444(8) 0.6128(16) 0.3191(6) 0.047(3) Uani 1 1 d . . . . .
H60 H 0.3967 0.6125 0.3223 0.057 Uiso 1 1 calc R U . . .
C61 C 0.4763(10) 0.5081(16) 0.2958(7) 0.058(4) Uani 1 1 d . . . . .
H61 H 0.4507 0.4368 0.2852 0.069 Uiso 1 1 calc R U . . .
C62 C 0.5441(10) 0.5130(18) 0.2891(8) 0.060(5) Uani 1 1 d . . . . .
H62 H 0.5660 0.4455 0.2722 0.072 Uiso 1 1 calc R U . . .
C63 C 0.5810(10) 0.6139(16) 0.3062(8) 0.065(5) Uani 1 1 d . . . . .
H63 H 0.6284 0.6158 0.3009 0.077 Uiso 1 1 calc R U . . .
C64 C 0.5506(8) 0.7145(14) 0.3315(6) 0.045(3) Uani 1 1 d . . . . .
H64 H 0.5775 0.7825 0.3447 0.054 Uiso 1 1 calc R U . . .
C65 C 0.4609(5) 0.8520(14) 0.4404(5) 0.034(3) Uani 1 1 d . . . . .
C66 C 0.4234(8) 0.9294(14) 0.4749(6) 0.046(3) Uani 1 1 d . . . . .
H66 H 0.3879 0.9795 0.4582 0.055 Uiso 1 1 calc R U . . .
C67 C 0.4397(10) 0.9314(16) 0.5352(6) 0.055(4) Uani 1 1 d . . . . .
H67 H 0.4130 0.9797 0.5591 0.066 Uiso 1 1 calc R U . . .
C68 C 0.4921(10) 0.8662(18) 0.5590(7) 0.065(5) Uani 1 1 d . . . . .
H68 H 0.5051 0.8757 0.5987 0.078 Uiso 1 1 calc R U . . .
C69 C 0.5263(10) 0.7873(17) 0.5269(7) 0.059(4) Uani 1 1 d . . . . .
H69 H 0.5606 0.7368 0.5450 0.071 Uiso 1 1 calc R U . . .
C70 C 0.5123(9) 0.7780(19) 0.4663(7) 0.057(4) Uani 1 1 d . . . . .
H70 H 0.5373 0.7230 0.4440 0.068 Uiso 1 1 calc R U . . .
C71 C 0.3179(7) 1.2567(14) 0.3388(7) 0.044(3) Uani 1 1 d . . . . .
C72 C 0.1963(8) 0.7036(16) 0.1593(6) 0.045(3) Uani 1 1 d . . . . .
C73 C 0.7631(15) 0.615(3) 0.2128(17) 0.137(14) Uani 1 1 d . . . . .
H73A H 0.7979 0.6230 0.2451 0.164 Uiso 1 1 calc R U . . .
H73B H 0.7301 0.5495 0.2212 0.164 Uiso 1 1 calc R U . . .
C74 C 0.7631(17) 0.301(3) 0.3230(12) 0.108(9) Uani 1 1 d . . . . .
H74A H 0.8063 0.3480 0.3230 0.130 Uiso 1 1 calc R U . . .
H74B H 0.7484 0.2798 0.2828 0.130 Uiso 1 1 calc R U . . .
C75 C 0.7503(12) 0.706(2) 0.4168(11) 0.085(6) Uani 1 1 d . . . . .
H75A H 0.7588 0.6310 0.3945 0.101 Uiso 1 1 calc R U . . .
H75B H 0.7941 0.7317 0.4365 0.101 Uiso 1 1 calc R U . . .
C76 C 0.3213(17) 0.488(2) 0.5058(12) 0.116(10) Uani 1 1 d . . . . .
H76A H 0.3317 0.4796 0.5477 0.139 Uiso 1 1 calc R U . . .
H76B H 0.3412 0.4171 0.4865 0.139 Uiso 1 1 calc R U . . .
C77 C 0.2097(19) 0.395(4) 0.953(2) 0.18(2) Uani 1 1 d . . . . .
H77A H 0.1925 0.4693 0.9323 0.210 Uiso 1 1 calc R U . . .
H77B H 0.2090 0.3262 0.9247 0.210 Uiso 1 1 calc R U . . .
C78 C 0.8126(12) 0.077(3) 0.2077(10) 0.095(7) Uani 1 1 d D U . . .
H78A H 0.7736 0.0604 0.2306 0.142 Uiso 1 1 calc R U . . .
H78B H 0.8434 0.1346 0.2282 0.142 Uiso 1 1 calc R U . . .
H78C H 0.8367 -0.0005 0.2013 0.142 Uiso 1 1 calc R U . . .
N1 N 0.2300(5) 0.7176(10) 0.3605(5) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.1247(5) 0.9492(10) 0.4065(5) 0.035(2) Uani 1 1 d . . . . .
N3 N 0.0678(5) 1.0376(10) 0.3271(5) 0.034(2) Uani 1 1 d . . . . .
N4 N 0.2844(5) 1.2491(10) 0.1325(5) 0.035(2) Uani 1 1 d . . . . .
N5 N 0.3929(6) 1.0362(10) 0.0920(4) 0.035(2) Uani 1 1 d . . . . .
N6 N 0.4394(6) 0.9500(11) 0.1756(4) 0.038(2) Uani 1 1 d . . . . .
O1 O 0.2593(6) 1.0451(10) 0.3384(5) 0.049(2) Uani 1 1 d . . . . .
O2 O 0.3059(9) 1.1179(13) 0.2505(5) 0.081(4) Uani 1 1 d . . . . .
O3 O 0.2047(6) 1.2110(12) 0.2834(6) 0.065(3) Uani 1 1 d . . . . .
O4 O 0.1825(5) 0.8586(11) 0.2425(4) 0.050(3) Uani 1 1 d . . . . .
O5 O 0.2935(5) 0.7686(10) 0.2311(4) 0.043(2) Uani 1 1 d . . . . .
O6 O 0.2488(6) 0.9194(9) 0.1638(5) 0.050(2) Uani 1 1 d . . . . .
O7 O 0.7879(13) 0.131(3) 0.1502(12) 0.190(12) Uani 1 1 d D U . . .
F1 F 0.2901(9) 1.2891(12) 0.3866(5) 0.097(4) Uani 1 1 d . . . . .
F2 F 0.3803(6) 1.2121(14) 0.3538(7) 0.104(5) Uani 1 1 d . . . . .
F3 F 0.3275(6) 1.3585(10) 0.3116(5) 0.076(3) Uani 1 1 d . . . . .
F4 F 0.2356(6) 0.6677(11) 0.1207(4) 0.072(3) Uani 1 1 d . . . . .
F5 F 0.1827(6) 0.6060(9) 0.1908(5) 0.069(3) Uani 1 1 d . . . . .
F6 F 0.1360(5) 0.7445(14) 0.1341(5) 0.081(4) Uani 1 1 d . . . . .
F7 F 0.5333(6) 0.4238(13) 0.0782(5) 0.080(3) Uani 1 1 d . . . . .
F8 F 0.6473(8) 0.461(2) 0.0863(7) 0.121(6) Uani 1 1 d . . . . .
F9 F 0.6560(7) 0.3585(15) 0.1717(7) 0.107(5) Uani 1 1 d . . . . .
F10 F 0.5453(8) 0.3177(17) 0.1632(7) 0.115(6) Uani 1 1 d . . . . .
F11 F 0.5810(11) 0.5113(14) 0.1556(6) 0.122(6) Uani 1 1 d . . . . .
F12 F 0.6084(9) 0.2650(16) 0.0944(13) 0.187(13) Uani 1 1 d . . . . .
F13 F 0.8579(6) 0.4926(14) 0.4017(5) 0.082(3) Uani 1 1 d . . . . .
F14 F 0.8588(6) 0.631(2) 0.3303(7) 0.133(8) Uani 1 1 d . . . . .
F15 F 0.9704(5) 0.6259(14) 0.3341(6) 0.085(4) Uani 1 1 d . . . . .
F16 F 0.9696(7) 0.4843(12) 0.4066(6) 0.089(4) Uani 1 1 d . . . . .
F17 F 0.9111(10) 0.4482(17) 0.3227(6) 0.119(6) Uani 1 1 d . . . . .
F18 F 0.9156(8) 0.6605(11) 0.4155(5) 0.094(4) Uani 1 1 d . . . . .
P1 P 0.07367(16) 1.1198(3) 0.13615(13) 0.0367(6) Uani 1 1 d . . . . .
P2 P 0.43852(14) 0.8471(3) 0.36405(11) 0.0297(6) Uani 1 1 d . . . . .
P3 P 0.5958(3) 0.3897(5) 0.1239(2) 0.0634(11) Uani 1 1 d . . . . .
P4 P 0.9138(2) 0.5587(5) 0.3676(2) 0.0564(10) Uani 1 1 d . . . . .
S1 S 0.26725(17) 1.1460(3) 0.29884(14) 0.0388(7) Uani 1 1 d . . . . .
S2 S 0.23482(15) 0.8254(3) 0.20484(12) 0.0354(6) Uani 1 1 d . . . . .
Ag1 Ag 0.31927(4) 0.83862(8) 0.34495(4) 0.0380(2) Uani 1 1 d . . . . .
Ag2 Ag 0.19435(5) 1.12260(9) 0.15262(4) 0.0429(3) Uani 1 1 d . . . . .
Cl1 Cl 0.7183(8) 0.7747(17) 0.1906(7) 0.217(6) Uani 1 1 d . . . . .
Cl2 Cl 0.8015(4) 0.5918(8) 0.1410(6) 0.161(5) Uani 1 1 d . . . . .
Cl3 Cl 0.7017(3) 0.3872(6) 0.3537(5) 0.121(3) Uani 1 1 d . . . . .
Cl4 Cl 0.7745(4) 0.1607(7) 0.3675(4) 0.110(2) Uani 1 1 d . . . . .
Cl5 Cl 0.7215(3) 0.8259(8) 0.3679(3) 0.104(2) Uani 1 1 d . . . . .
Cl6 Cl 0.6958(3) 0.6732(6) 0.4662(3) 0.0929(17) Uani 1 1 d . . . . .
Cl7 Cl 0.2301(3) 0.4884(5) 0.4908(2) 0.0782(13) Uani 1 1 d . . . . .
Cl8 Cl 0.3575(4) 0.6215(7) 0.4824(3) 0.105(2) Uani 1 1 d . . . . .
Cl9 Cl 0.2931(5) 0.4199(14) 0.9803(5) 0.172(5) Uani 1 1 d . . . . .
Cl10 Cl 0.1595(6) 0.3609(11) 1.0051(6) 0.168(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
C1 N1 1.330(18) . ?
C1 C2 1.38(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.34(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(18) . ?
C4 H4 0.9500 . ?
C5 N1 1.335(15) . ?
C5 C6 1.512(18) . ?
C6 N2 1.497(17) . ?
C6 C7 1.553(19) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.321(17) . ?
C8 N3 1.325(17) . ?
C9 N2 1.479(15) . ?
C9 C13 1.50(2) . ?
C9 C10 1.532(19) . ?
C9 H9 1.0000 . ?
C10 C11 1.58(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.54(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.490(16) . ?
C12 C13 1.545(18) . ?
C12 C16 1.58(2) . ?
C13 C15 1.523(19) . ?
C13 C14 1.544(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N3 1.463(17) . ?
C17 C18 1.492(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.42(2) . ?
C18 C23 1.424(19) . ?
C19 C20 1.41(2) . ?
C19 P1 1.841(15) . ?
C20 C21 1.38(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.37(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.38(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.38(2) . ?
C24 C25 1.39(2) . ?
C24 P1 1.846(15) . ?
C25 C26 1.36(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.37(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.40(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.34(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.39(2) . ?
C30 C31 1.42(3) . ?
C30 P1 1.794(14) . ?
C31 C32 1.35(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.45(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.35(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.36(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 N4 1.379(19) . ?
C36 C37 1.39(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.37(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.37(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.41(2) . ?
C39 H39 0.9500 . ?
C40 N4 1.293(16) . ?
C40 C41 1.537(19) . ?
C41 C42 1.49(2) . ?
C41 N5 1.504(16) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N6 1.282(18) . ?
C43 N5 1.333(17) . ?
C44 N5 1.473(17) . ?
C44 C45 1.48(2) . ?
C44 C48 1.567(19) . ?
C44 H44 1.0000 . ?
C45 C46 1.55(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.56(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C51 1.47(2) . ?
C47 N6 1.527(17) . ?
C47 C48 1.56(2) . ?
C48 C49 1.50(2) . ?
C48 C50 1.559(19) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N6 1.476(15) . ?
C52 C53 1.492(17) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C58 1.390(17) . ?
C53 C54 1.43(2) . ?
C54 C55 1.417(19) . ?
C54 P2 1.841(14) . ?
C55 C56 1.39(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.38(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.38(2) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.37(2) . ?
C59 C60 1.38(2) . ?
C59 P2 1.810(16) . ?
C60 C61 1.42(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.36(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.36(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.40(2) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.40(2) . ?
C65 C66 1.407(19) . ?
C65 P2 1.806(11) . ?
C66 C67 1.42(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.34(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.35(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.42(2) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 F3 1.30(2) . ?
C71 F1 1.320(18) . ?
C71 F2 1.349(19) . ?
C71 S1 1.788(15) . ?
C72 F4 1.285(18) . ?
C72 F5 1.328(18) . ?
C72 F6 1.364(18) . ?
C72 S2 1.833(17) . ?
C73 Cl2 1.90(3) . ?
C73 Cl1 2.01(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 Cl3 1.72(3) . ?
C74 Cl4 1.85(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 Cl6 1.66(2) . ?
C75 Cl5 1.80(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 Cl8 1.72(3) . ?
C76 Cl7 1.81(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 Cl10 1.66(5) . ?
C77 Cl9 1.75(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 O7 1.519(12) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
N1 Ag1 2.247(10) . ?
N4 Ag2 2.319(10) . ?
O1 S1 1.449(11) . ?
O1 Ag1 2.538(11) . ?
O2 S1 1.433(11) . ?
O3 S1 1.447(12) . ?
O4 S2 1.443(10) . ?
O5 S2 1.416(11) . ?
O6 S2 1.439(10) . ?
O6 Ag2 2.464(11) . ?
F7 P3 1.621(14) . ?
F8 P3 1.583(15) . ?
F9 P3 1.610(15) . ?
F10 P3 1.600(14) . ?
F11 P3 1.552(15) . ?
F12 P3 1.549(14) . ?
F13 P4 1.575(11) . ?
F14 P4 1.559(14) . ?
F15 P4 1.581(11) . ?
F16 P4 1.601(13) . ?
F17 P4 1.593(16) . ?
F18 P4 1.571(13) . ?
P1 Ag2 2.386(3) . ?
P2 Ag1 2.367(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
N1 C1 C2 123.1(12) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 117.8(15) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 121.1(15) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 117.4(14) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
N1 C5 C4 122.3(12) . . ?
N1 C5 C6 117.2(11) . . ?
C4 C5 C6 120.5(12) . . ?
N2 C6 C5 110.7(11) . . ?
N2 C6 C7 110.4(11) . . ?
C5 C6 C7 111.5(11) . . ?
N2 C6 H6 108.0 . . ?
C5 C6 H6 108.0 . . ?
C7 C6 H6 108.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 N3 121.8(12) . . ?
N2 C9 C13 109.6(11) . . ?
N2 C9 C10 108.6(10) . . ?
C13 C9 C10 105.8(11) . . ?
N2 C9 H9 110.9 . . ?
C13 C9 H9 110.9 . . ?
C10 C9 H9 110.9 . . ?
C9 C10 C11 104.1(12) . . ?
C9 C10 H10A 110.9 . . ?
C11 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
C11 C10 H10B 110.9 . . ?
H10A C10 H10B 109.0 . . ?
C12 C11 C10 103.0(11) . . ?
C12 C11 H11A 111.2 . . ?
C10 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
C10 C11 H11B 111.2 . . ?
H11A C11 H11B 109.1 . . ?
N3 C12 C11 105.5(10) . . ?
N3 C12 C13 108.0(11) . . ?
C11 C12 C13 104.9(11) . . ?
N3 C12 C16 111.7(12) . . ?
C11 C12 C16 113.4(13) . . ?
C13 C12 C16 112.8(12) . . ?
C9 C13 C15 110.6(12) . . ?
C9 C13 C14 114.7(11) . . ?
C15 C13 C14 107.2(13) . . ?
C9 C13 C12 97.7(11) . . ?
C15 C13 C12 111.8(11) . . ?
C14 C13 C12 114.7(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 116.6(12) . . ?
N3 C17 H17A 108.2 . . ?
C18 C17 H17A 108.2 . . ?
N3 C17 H17B 108.2 . . ?
C18 C17 H17B 108.2 . . ?
H17A C17 H17B 107.3 . . ?
C19 C18 C23 116.8(13) . . ?
C19 C18 C17 120.7(12) . . ?
C23 C18 C17 122.4(13) . . ?
C20 C19 C18 119.5(14) . . ?
C20 C19 P1 121.6(11) . . ?
C18 C19 P1 118.9(10) . . ?
C21 C20 C19 121.8(16) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 C20 119.5(15) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.3(15) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 122.1(15) . . ?
C22 C23 H23 119.0 . . ?
C18 C23 H23 119.0 . . ?
C29 C24 C25 118.0(15) . . ?
C29 C24 P1 121.5(13) . . ?
C25 C24 P1 120.4(13) . . ?
C26 C25 C24 120.6(17) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.5(18) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 118.9(17) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 119.9(17) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C24 121.7(17) . . ?
C28 C29 H29 119.1 . . ?
C24 C29 H29 119.1 . . ?
C35 C30 C31 117.2(16) . . ?
C35 C30 P1 125.9(14) . . ?
C31 C30 P1 116.9(14) . . ?
C32 C31 C30 118(2) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
C31 C32 C33 122(2) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 120.3(19) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 117(2) . . ?
C33 C34 H34 121.6 . . ?
C35 C34 H34 121.6 . . ?
C34 C35 C30 126(2) . . ?
C34 C35 H35 117.1 . . ?
C30 C35 H35 117.1 . . ?
N4 C36 C37 123.2(13) . . ?
N4 C36 H36 118.4 . . ?
C37 C36 H36 118.4 . . ?
C38 C37 C36 117.0(15) . . ?
C38 C37 H37 121.5 . . ?
C36 C37 H37 121.5 . . ?
C39 C38 C37 120.1(14) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 119.6(13) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
N4 C40 C39 122.1(13) . . ?
N4 C40 C41 120.7(12) . . ?
C39 C40 C41 117.2(12) . . ?
C42 C41 N5 112.0(12) . . ?
C42 C41 C40 117.6(11) . . ?
N5 C41 C40 107.7(10) . . ?
C42 C41 H41 106.3 . . ?
N5 C41 H41 106.3 . . ?
C40 C41 H41 106.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C43 N5 123.2(12) . . ?
N5 C44 C45 110.2(12) . . ?
N5 C44 C48 105.9(10) . . ?
C45 C44 C48 102.8(13) . . ?
N5 C44 H44 112.4 . . ?
C45 C44 H44 112.4 . . ?
C48 C44 H44 112.4 . . ?
C44 C45 C46 107.5(12) . . ?
C44 C45 H45A 110.2 . . ?
C46 C45 H45A 110.2 . . ?
C44 C45 H45B 110.2 . . ?
C46 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
C45 C46 C47 104.0(13) . . ?
C45 C46 H46A 111.0 . . ?
C47 C46 H46A 111.0 . . ?
C45 C46 H46B 111.0 . . ?
C47 C46 H46B 111.0 . . ?
H46A C46 H46B 109.0 . . ?
C51 C47 N6 111.6(12) . . ?
C51 C47 C46 114.3(16) . . ?
N6 C47 C46 107.4(12) . . ?
C51 C47 C48 114.5(15) . . ?
N6 C47 C48 105.5(11) . . ?
C46 C47 C48 102.7(12) . . ?
C49 C48 C47 115.5(12) . . ?
C49 C48 C50 107.6(14) . . ?
C47 C48 C50 110.8(13) . . ?
C49 C48 C44 114.5(13) . . ?
C47 C48 C44 99.2(12) . . ?
C50 C48 C44 108.9(11) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N6 C52 C53 114.5(11) . . ?
N6 C52 H52A 108.6 . . ?
C53 C52 H52A 108.6 . . ?
N6 C52 H52B 108.6 . . ?
C53 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C58 C53 C54 118.7(13) . . ?
C58 C53 C52 122.8(13) . . ?
C54 C53 C52 118.5(11) . . ?
C55 C54 C53 119.9(13) . . ?
C55 C54 P2 120.1(11) . . ?
C53 C54 P2 119.9(10) . . ?
C56 C55 C54 118.7(14) . . ?
C56 C55 H55 120.7 . . ?
C54 C55 H55 120.7 . . ?
C57 C56 C55 121.2(15) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C58 C57 C56 120.6(15) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C53 120.8(14) . . ?
C57 C58 H58 119.6 . . ?
C53 C58 H58 119.6 . . ?
C64 C59 C60 118.9(15) . . ?
C64 C59 P2 121.9(12) . . ?
C60 C59 P2 119.2(11) . . ?
C59 C60 C61 121.1(15) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C62 C61 C60 118.3(17) . . ?
C62 C61 H61 120.9 . . ?
C60 C61 H61 120.9 . . ?
C61 C62 C63 120.6(17) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C62 C63 C64 121.3(17) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.3 . . ?
C59 C64 C63 119.7(16) . . ?
C59 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C70 C65 C66 119.4(12) . . ?
C70 C65 P2 122.1(11) . . ?
C66 C65 P2 118.5(10) . . ?
C65 C66 C67 118.7(15) . . ?
C65 C66 H66 120.6 . . ?
C67 C66 H66 120.6 . . ?
C68 C67 C66 121.2(15) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C67 C68 C69 120.4(15) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C68 C69 C70 121.6(17) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C65 C70 C69 118.4(15) . . ?
C65 C70 H70 120.8 . . ?
C69 C70 H70 120.8 . . ?
F3 C71 F1 105.5(13) . . ?
F3 C71 F2 105.9(14) . . ?
F1 C71 F2 107.4(15) . . ?
F3 C71 S1 114.5(11) . . ?
F1 C71 S1 111.8(11) . . ?
F2 C71 S1 111.3(11) . . ?
F4 C72 F5 107.2(14) . . ?
F4 C72 F6 110.3(13) . . ?
F5 C72 F6 107.3(14) . . ?
F4 C72 S2 112.2(11) . . ?
F5 C72 S2 110.3(10) . . ?
F6 C72 S2 109.3(12) . . ?
Cl2 C73 Cl1 94.6(17) . . ?
Cl2 C73 H73A 112.8 . . ?
Cl1 C73 H73A 112.8 . . ?
Cl2 C73 H73B 112.8 . . ?
Cl1 C73 H73B 112.8 . . ?
H73A C73 H73B 110.3 . . ?
Cl3 C74 Cl4 106.1(15) . . ?
Cl3 C74 H74A 110.5 . . ?
Cl4 C74 H74A 110.5 . . ?
Cl3 C74 H74B 110.5 . . ?
Cl4 C74 H74B 110.5 . . ?
H74A C74 H74B 108.7 . . ?
Cl6 C75 Cl5 113.7(14) . . ?
Cl6 C75 H75A 108.8 . . ?
Cl5 C75 H75A 108.8 . . ?
Cl6 C75 H75B 108.8 . . ?
Cl5 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
Cl8 C76 Cl7 111.5(15) . . ?
Cl8 C76 H76A 109.3 . . ?
Cl7 C76 H76A 109.3 . . ?
Cl8 C76 H76B 109.3 . . ?
Cl7 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
Cl10 C77 Cl9 111(2) . . ?
Cl10 C77 H77A 109.5 . . ?
Cl9 C77 H77A 109.5 . . ?
Cl10 C77 H77B 109.5 . . ?
Cl9 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
O7 C78 H78A 109.5 . . ?
O7 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O7 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C1 N1 C5 118.2(11) . . ?
C1 N1 Ag1 115.9(8) . . ?
C5 N1 Ag1 125.8(9) . . ?
C8 N2 C9 117.0(11) . . ?
C8 N2 C6 114.2(11) . . ?
C9 N2 C6 127.4(11) . . ?
C8 N3 C17 116.8(11) . . ?
C8 N3 C12 120.2(11) . . ?
C17 N3 C12 121.1(11) . . ?
C40 N4 C36 118.0(11) . . ?
C40 N4 Ag2 134.2(9) . . ?
C36 N4 Ag2 107.1(8) . . ?
C43 N5 C44 119.9(11) . . ?
C43 N5 C41 121.2(10) . . ?
C44 N5 C41 118.8(10) . . ?
C43 N6 C52 118.2(11) . . ?
C43 N6 C47 119.9(11) . . ?
C52 N6 C47 121.3(11) . . ?
S1 O1 Ag1 129.8(6) . . ?
S2 O6 Ag2 127.4(6) . . ?
C30 P1 C19 104.1(7) . . ?
C30 P1 C24 106.6(7) . . ?
C19 P1 C24 100.7(6) . . ?
C30 P1 Ag2 108.2(5) . . ?
C19 P1 Ag2 121.2(4) . . ?
C24 P1 Ag2 114.7(5) . . ?
C65 P2 C59 106.0(6) . . ?
C65 P2 C54 103.4(6) . . ?
C59 P2 C54 101.5(6) . . ?
C65 P2 Ag1 111.3(3) . . ?
C59 P2 Ag1 113.0(5) . . ?
C54 P2 Ag1 120.3(5) . . ?
F12 P3 F11 177.2(13) . . ?
F12 P3 F8 93.1(13) . . ?
F11 P3 F8 89.7(11) . . ?
F12 P3 F10 87.1(13) . . ?
F11 P3 F10 90.1(10) . . ?
F8 P3 F10 178.6(10) . . ?
F12 P3 F9 89.4(12) . . ?
F11 P3 F9 90.2(10) . . ?
F8 P3 F9 90.9(9) . . ?
F10 P3 F9 87.7(9) . . ?
F12 P3 F7 92.6(11) . . ?
F11 P3 F7 87.7(9) . . ?
F8 P3 F7 90.7(8) . . ?
F10 P3 F7 90.7(7) . . ?
F9 P3 F7 177.4(8) . . ?
F14 P4 F18 91.5(11) . . ?
F14 P4 F13 91.5(7) . . ?
F18 P4 F13 87.0(8) . . ?
F14 P4 F15 88.9(7) . . ?
F18 P4 F15 92.3(8) . . ?
F13 P4 F15 179.2(9) . . ?
F14 P4 F17 91.2(12) . . ?
F18 P4 F17 175.7(8) . . ?
F13 P4 F17 89.5(8) . . ?
F15 P4 F17 91.2(8) . . ?
F14 P4 F16 179.2(8) . . ?
F18 P4 F16 88.2(8) . . ?
F13 P4 F16 87.7(7) . . ?
F15 P4 F16 91.9(7) . . ?
F17 P4 F16 89.1(9) . . ?
O2 S1 O3 113.3(9) . . ?
O2 S1 O1 115.1(8) . . ?
O3 S1 O1 113.8(7) . . ?
O2 S1 C71 104.3(8) . . ?
O3 S1 C71 103.8(7) . . ?
O1 S1 C71 105.0(7) . . ?
O5 S2 O6 114.3(6) . . ?
O5 S2 O4 116.2(6) . . ?
O6 S2 O4 113.7(7) . . ?
O5 S2 C72 103.4(7) . . ?
O6 S2 C72 102.6(7) . . ?
O4 S2 C72 104.4(7) . . ?
N1 Ag1 P2 140.5(3) . . ?
N1 Ag1 O1 99.3(4) . . ?
P2 Ag1 O1 115.5(3) . . ?
N4 Ag2 P1 138.1(3) . . ?
N4 Ag2 O6 102.7(4) . . ?
P1 Ag2 O6 115.4(3) . . ?

_refine_diff_density_max         2.638
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.179

_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_cmpd7
_database_code_depnum_ccdc_archive 'CCDC 1486734'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H76 Au2 F12 N6 P4'
_chemical_formula_weight         1747.18

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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   14.4471(2)
_cell_length_b                   14.4471(2)
_cell_length_c                   69.8751(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14584.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17722
_cell_measurement_theta_min      3.9490
_cell_measurement_theta_max      72.6520

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             6912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    8.923
_shelx_estimated_absorpt_T_min   0.319
_shelx_estimated_absorpt_T_max   0.532
_exptl_absorpt_correction_T_min  0.76697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54253
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -86
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_theta_min         3.310
_diffrn_reflns_theta_max         73.213
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14470
_reflns_number_gt                12719
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_max     0.982
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0794P)²+93.9068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4787 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.008(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14470
_refine_ls_number_parameters     979
_refine_ls_number_restraints     791
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.1941
_refine_ls_wR_factor_gt          0.1874
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.012
_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 0.0990(13) 0.5339(17) 0.9628(3) 0.078(6) Uani 1 1 d . . . . .
C2 C 0.0174(15) 0.5066(19) 0.9540(3) 0.086(6) Uani 1 1 d . . . . .
H2 H -0.0194 0.5533 0.9482 0.103 Uiso 1 1 calc R U . . .
C3 C -0.014(2) 0.419(2) 0.9529(4) 0.112(8) Uani 1 1 d . U . . .
H3 H -0.0730 0.4027 0.9482 0.134 Uiso 1 1 calc R U . . .
C4 C 0.051(2) 0.3522(19) 0.9597(4) 0.100(7) Uani 1 1 d . U . . .
H4 H 0.0362 0.2887 0.9582 0.120 Uiso 1 1 calc R U . . .
C5 C 0.131(2) 0.372(2) 0.9681(4) 0.111(8) Uani 1 1 d . U . . .
H5 H 0.1685 0.3236 0.9731 0.133 Uiso 1 1 calc R U . . .
C6 C 0.1623(18) 0.4666(16) 0.9698(3) 0.091(6) Uani 1 1 d . U . . .
H6 H 0.2207 0.4826 0.9751 0.110 Uiso 1 1 calc R U . . .
C7 C 0.1681(12) 0.6804(12) 0.9881(3) 0.060(4) Uani 1 1 d . . . . .
C8 C 0.2499(14) 0.6442(14) 0.9953(3) 0.079(5) Uani 1 1 d . . . . .
H8 H 0.2871 0.6061 0.9873 0.095 Uiso 1 1 calc R U . . .
C9 C 0.2785(16) 0.6619(17) 1.0136(3) 0.085(6) Uani 1 1 d . U . . .
H9 H 0.3338 0.6352 1.0185 0.103 Uiso 1 1 calc R U . . .
C10 C 0.2246(16) 0.7198(16) 1.0248(3) 0.082(6) Uani 1 1 d . . . . .
H10 H 0.2432 0.7343 1.0375 0.099 Uiso 1 1 calc R U . . .
C11 C 0.1437(17) 0.7564(16) 1.0174(3) 0.085(6) Uani 1 1 d . . . . .
H11 H 0.1065 0.7948 1.0254 0.102 Uiso 1 1 calc R U . . .
C12 C 0.1158(11) 0.7389(12) 0.9992(2) 0.061(4) Uani 1 1 d . . . . .
H12 H 0.0612 0.7666 0.9942 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2336(12) 0.6658(15) 0.9488(3) 0.070(5) Uani 1 1 d . . . . .
C14 C 0.2852(11) 0.7531(16) 0.9478(3) 0.071(5) Uani 1 1 d . . . . .
C15 C 0.3618(12) 0.757(2) 0.9365(3) 0.092(7) Uani 1 1 d . . . . .
H15 H 0.3953 0.8132 0.9359 0.111 Uiso 1 1 calc R U . . .
C16 C 0.3933(17) 0.684(2) 0.9260(4) 0.112(9) Uani 1 1 d . . . . .
H16 H 0.4482 0.6885 0.9185 0.134 Uiso 1 1 calc R U . . .
C17 C 0.3434(15) 0.602(2) 0.9264(4) 0.114(10) Uani 1 1 d . . . . .
H17 H 0.3626 0.5523 0.9185 0.137 Uiso 1 1 calc R U . . .
C18 C 0.2649(13) 0.5909(17) 0.9381(3) 0.085(6) Uani 1 1 d . . . . .
H18 H 0.2339 0.5330 0.9387 0.102 Uiso 1 1 calc R U . . .
C19 C -0.1019(11) 0.8125(14) 0.9396(2) 0.061(4) Uani 1 1 d . . . . .
C20 C -0.2606(12) 0.8628(16) 0.9372(2) 0.074(5) Uani 1 1 d . . . . .
H20 H -0.3199 0.8563 0.9445 0.089 Uiso 1 1 calc R U . A 2
C21 C -0.2426(14) 0.9640(18) 0.9317(3) 0.094(7) Uani 1 1 d . . . . .
H21A H -0.2022 0.9949 0.9411 0.112 Uiso 1 1 calc R U . . .
H21B H -0.3013 0.9989 0.9306 0.112 Uiso 1 1 calc R U . . .
C22 C -0.1936(15) 0.956(2) 0.9119(3) 0.104(9) Uani 1 1 d . U . . .
H22A H -0.2333 0.9816 0.9017 0.125 Uiso 1 1 calc R U . . .
H22B H -0.1343 0.9900 0.9121 0.125 Uiso 1 1 calc R U . . .
C23 C -0.1766(14) 0.852(2) 0.9086(3) 0.096(9) Uani 1 1 d . U . . .
C24 C -0.2634(13) 0.807(2) 0.9182(3) 0.093(8) Uani 1 1 d . U . . .
C25 C -0.1611(14) 0.824(3) 0.8884(3) 0.117(11) Uani 1 1 d . U . . .
H25A H -0.0958 0.8330 0.8851 0.176 Uiso 1 1 calc R U . . .
H25B H -0.1997 0.8622 0.8800 0.176 Uiso 1 1 calc R U . . .
H25C H -0.1777 0.7588 0.8869 0.176 Uiso 1 1 calc R U . . .
C26 C -0.3540(13) 0.838(3) 0.9077(3) 0.133(13) Uani 1 1 d . U . . .
H26A H -0.3607 0.8032 0.8958 0.199 Uiso 1 1 calc R U . . .
H26B H -0.3505 0.9044 0.9048 0.199 Uiso 1 1 calc R U . . .
H26C H -0.4075 0.8261 0.9160 0.199 Uiso 1 1 calc R U . . .
C27 C -0.2624(15) 0.701(2) 0.9211(3) 0.096(8) Uani 1 1 d . . . . .
H27A H -0.2061 0.6837 0.9280 0.143 Uiso 1 1 calc R U . . .
H27B H -0.2637 0.6705 0.9086 0.143 Uiso 1 1 calc R U . . .
H27C H -0.3169 0.6830 0.9286 0.143 Uiso 1 1 calc R U . . .
C28 C -0.1978(12) 0.8009(14) 0.9687(2) 0.061(4) Uani 1 1 d . . . . .
H28 H -0.1360 0.7852 0.9742 0.073 Uiso 1 1 calc R U . B 2
C29 C -0.2538(10) 0.7190(13) 0.9706(2) 0.063(4) Uani 1 1 d D . . . .
C30 C -0.2195(18) 0.6274(17) 0.9707(3) 0.088(7) Uani 1 1 d . . . . .
H30 H -0.1543 0.6193 0.9701 0.106 Uiso 1 1 calc R U . . .
C31 C -0.272(2) 0.5510(18) 0.9715(5) 0.120(10) Uani 1 1 d . U . . .
H31 H -0.2445 0.4916 0.9727 0.145 Uiso 1 1 calc R U . . .
C32 C -0.370(3) 0.561(2) 0.9704(8) 0.19(2) Uani 1 1 d . . . . .
H32 H -0.4104 0.5101 0.9683 0.233 Uiso 1 1 calc R U . . .
C33 C -0.401(2) 0.653(2) 0.9729(7) 0.160(16) Uani 1 1 d . U . . .
H33 H -0.4642 0.6616 0.9759 0.192 Uiso 1 1 calc R U . . .
N5 N -0.3489(11) 0.7309(16) 0.9714(4) 0.108(6) Uani 1 1 d D U . . .
C34 C -0.2319(18) 0.8866(16) 0.9795(3) 0.085(7) Uani 1 1 d . . . . .
H34A H -0.2937 0.9036 0.9750 0.128 Uiso 1 1 calc R U . . .
H34B H -0.1891 0.9382 0.9773 0.128 Uiso 1 1 calc R U . . .
H34C H -0.2345 0.8728 0.9933 0.128 Uiso 1 1 calc R U . . .
C35 C -0.0028(12) 0.8408(17) 0.9120(2) 0.075(6) Uani 1 1 d . . . . .
H35A H 0.0381 0.8703 0.9216 0.090 Uiso 1 1 calc R U . C 2
H35B H -0.0095 0.8847 0.9012 0.090 Uiso 1 1 calc R U . C 2
C36 C 0.0442(11) 0.756(2) 0.9047(3) 0.083(7) Uani 1 1 d . . . . .
C37 C 0.1290(14) 0.764(3) 0.8948(3) 0.115(11) Uani 1 1 d . U . . .
C38 C 0.175(2) 0.686(3) 0.8891(5) 0.147(14) Uani 1 1 d . U . . .
H38 H 0.2339 0.6921 0.8832 0.176 Uiso 1 1 calc R U . . .
C39 C 0.1352(18) 0.596(3) 0.8918(6) 0.156(16) Uani 1 1 d . U . . .
H39 H 0.1663 0.5429 0.8870 0.188 Uiso 1 1 calc R U . . .
C40 C 0.0491(17) 0.586(3) 0.9017(4) 0.123(11) Uani 1 1 d . . . . .
H40 H 0.0215 0.5280 0.9044 0.148 Uiso 1 1 calc R U . . .
C41 C 0.0088(17) 0.672(2) 0.9071(3) 0.102(8) Uani 1 1 d . . . . .
H41 H -0.0501 0.6691 0.9131 0.122 Uiso 1 1 calc R U . . .
C42 C 0.1014(14) 0.9428(12) 0.8772(3) 0.110(11) Uani 1 1 d D . . . .
C43 C 0.0440(16) 0.903(2) 0.8626(3) 0.106(9) Uani 1 1 d . U . . .
H43 H 0.0506 0.8394 0.8597 0.127 Uiso 1 1 calc R U . . .
C44 C -0.019(2) 0.953(3) 0.8530(4) 0.121(12) Uani 1 1 d . U . . .
H44 H -0.0557 0.9265 0.8432 0.146 Uiso 1 1 calc R U . . .
C45 C -0.026(2) 1.042(4) 0.8577(5) 0.141(16) Uani 1 1 d . . . . .
H45 H -0.0711 1.0791 0.8513 0.169 Uiso 1 1 calc R U . . .
C46 C 0.026(2) 1.082(3) 0.8710(4) 0.124(11) Uani 1 1 d . . . . .
H46 H 0.0180 1.1463 0.8733 0.148 Uiso 1 1 calc R U . . .
C47 C 0.0879(8) 1.0364(8) 0.88117(15) 0.110(10) Uani 1 1 d D . . . .
H47 H 0.1224 1.0664 0.8909 0.132 Uiso 1 1 calc R U . . .
C48 C 0.2829(8) 0.8614(8) 0.87513(15) 0.094(4) Uani 0.65(2) 1 d R U P D 1
C49 C 0.2705(8) 0.8525(8) 0.85549(15) 0.099(5) Uani 0.65(2) 1 d R U P D 1
H49 H 0.2098 0.8518 0.8503 0.119 Uiso 0.65(2) 1 calc R U P D 1
C50 C 0.3469(8) 0.8445(8) 0.84351(15) 0.099(5) Uani 0.65(2) 1 d R U P D 1
H50 H 0.3384 0.8384 0.8301 0.119 Uiso 0.65(2) 1 calc R U P D 1
C51 C 0.4357(8) 0.8454(8) 0.85117(15) 0.096(5) Uani 0.65(2) 1 d R U P D 1
H51 H 0.4879 0.8399 0.8430 0.115 Uiso 0.65(2) 1 calc R U P D 1
C52 C 0.4481(8) 0.8544(8) 0.87081(15) 0.093(4) Uani 0.65(2) 1 d R U P D 1
H52 H 0.5087 0.8550 0.8760 0.112 Uiso 0.65(2) 1 calc R U P D 1
C53 C 0.3717(8) 0.8624(8) 0.88279(15) 0.091(4) Uani 0.65(2) 1 d R U P D 1
H53 H 0.3801 0.8685 0.8962 0.109 Uiso 0.65(2) 1 calc R U P D 1
C48A C 0.2829(8) 0.8614(8) 0.87513(15) 0.094(4) Uani 0.35(2) 1 d R U P D 2
C49A C 0.2793(8) 0.7862(8) 0.85984(15) 0.096(5) Uani 0.35(2) 1 d R U P D 2
H49A H 0.2271 0.7467 0.8585 0.115 Uiso 0.35(2) 1 calc R U P D 2
C50A C 0.3560(8) 0.7781(8) 0.84793(15) 0.097(5) Uani 0.35(2) 1 d R U P D 2
H50A H 0.3513 0.7446 0.8363 0.116 Uiso 0.35(2) 1 calc R U P D 2
C51A C 0.4394(8) 0.8190(8) 0.85309(15) 0.096(5) Uani 0.35(2) 1 d R U P D 2
H51A H 0.4918 0.8135 0.8449 0.115 Uiso 0.35(2) 1 calc R U P D 2
C52A C 0.4462(8) 0.8680(8) 0.87015(15) 0.094(5) Uani 0.35(2) 1 d R U P D 2
H52A H 0.5032 0.8960 0.8737 0.113 Uiso 0.35(2) 1 calc R U P D 2
C53A C 0.3695(8) 0.8761(8) 0.88206(15) 0.092(4) Uani 0.35(2) 1 d R U P D 2
H53A H 0.3778 0.8920 0.8951 0.111 Uiso 0.35(2) 1 calc R U P D 2
C54 C 0.2949(12) 0.9825(17) 0.9447(3) 0.074(5) Uani 1 1 d . . . D 2
C55 C 0.3831(15) 1.0858(18) 0.9653(3) 0.083(6) Uani 1 1 d . . . D 2
H55 H 0.4204 1.1439 0.9642 0.100 Uiso 1 1 calc R U . D 2
C56 C 0.3118(18) 1.0907(19) 0.9822(3) 0.096(7) Uani 1 1 d . . . D 2
H56A H 0.2504 1.1116 0.9776 0.116 Uiso 1 1 calc R U . D 2
H56B H 0.3335 1.1331 0.9923 0.116 Uiso 1 1 calc R U . D 2
C57 C 0.3075(17) 0.9868(19) 0.9897(3) 0.094(7) Uani 1 1 d . . . D 2
H57A H 0.3324 0.9818 1.0028 0.113 Uiso 1 1 calc R U . D 2
H57B H 0.2433 0.9629 0.9895 0.113 Uiso 1 1 calc R U . D 2
C58 C 0.3677(12) 0.9359(16) 0.9755(3) 0.072(5) Uani 1 1 d . . . D 2
C59 C 0.4421(13) 1.0037(16) 0.9690(3) 0.072(5) Uani 1 1 d . . . D 2
C60 C 0.4028(17) 0.8472(17) 0.9844(3) 0.088(6) Uani 1 1 d . . . D 2
H60A H 0.4401 0.8617 0.9957 0.133 Uiso 1 1 calc R U . D 2
H60B H 0.4409 0.8138 0.9751 0.133 Uiso 1 1 calc R U . D 2
H60C H 0.3501 0.8085 0.9881 0.133 Uiso 1 1 calc R U . D 2
C61 C 0.5051(15) 1.0290(18) 0.9865(3) 0.090(7) Uani 1 1 d . . . D 2
H61A H 0.5396 1.0858 0.9836 0.134 Uiso 1 1 calc R U . D 2
H61B H 0.5487 0.9783 0.9889 0.134 Uiso 1 1 calc R U . D 2
H61C H 0.4665 1.0386 0.9978 0.134 Uiso 1 1 calc R U . D 2
C62 C 0.5043(13) 0.9721(17) 0.9529(3) 0.079(6) Uani 1 1 d . . . D 2
H62A H 0.4668 0.9587 0.9416 0.118 Uiso 1 1 calc R U . D 2
H62B H 0.5375 0.9161 0.9569 0.118 Uiso 1 1 calc R U . D 2
H62C H 0.5490 1.0210 0.9499 0.118 Uiso 1 1 calc R U . D 2
C63 C 0.3247(9) 1.1395(9) 0.93247(16) 0.106(9) Uani 1 1 d . . . D 2
H63 H 0.2801 1.1182 0.9224 0.127 Uiso 1 1 calc R U . D 2
C64 C 0.4112(9) 1.1502(9) 0.92332(16) 0.097(7) Uani 1 1 d R . . D 2
C65 C 0.4781(9) 1.2133(9) 0.92912(16) 0.122(10) Uani 1 1 d R . . D 2
H65 H 0.4654 1.2550 0.9393 0.147 Uiso 1 1 calc R U . D 2
C66 C 0.5636(9) 1.2155(9) 0.92002(16) 0.137(11) Uani 1 1 d R U . D 2
H66 H 0.6094 1.2587 0.9240 0.164 Uiso 1 1 calc R U . D 2
C67 C 0.5822(9) 1.1545(9) 0.90512(16) 0.125(10) Uani 1 1 d R U . D 2
H67 H 0.6407 1.1560 0.8989 0.150 Uiso 1 1 calc R U . D 2
C68 C 0.5153(9) 1.0914(9) 0.89932(16) 0.146(12) Uani 1 1 d R U . D 2
H68 H 0.5280 1.0497 0.8891 0.175 Uiso 1 1 calc R U . D 2
N6 N 0.4298(9) 1.0892(9) 0.90842(16) 0.119(7) Uani 1 1 d R U . D 2
C69 C 0.285(3) 1.234(3) 0.9408(5) 0.157(15) Uani 1 1 d . . . D 2
H69A H 0.3173 1.2497 0.9527 0.236 Uiso 1 1 calc R U . D 2
H69B H 0.2184 1.2267 0.9435 0.236 Uiso 1 1 calc R U . D 2
H69C H 0.2934 1.2836 0.9315 0.236 Uiso 1 1 calc R U . D 2
C70 C 0.2480(12) 0.8358(13) 0.9584(3) 0.067(4) Uani 1 1 d . . . D 2
H70A H 0.1870 0.8522 0.9529 0.080 Uiso 1 1 calc R U . D 2
H70B H 0.2378 0.8180 0.9719 0.080 Uiso 1 1 calc R U . D 2
N1 N -0.1808(9) 0.8262(11) 0.94843(17) 0.056(3) Uani 1 1 d . . . E 2
N2 N -0.0952(8) 0.8272(14) 0.92081(18) 0.077(5) Uani 1 1 d . . . F 2
N3 N 0.3288(12) 1.0657(13) 0.9470(2) 0.080(5) Uani 1 1 d . . . D 2
N4 N 0.3079(9) 0.9187(11) 0.9579(2) 0.063(4) Uani 1 1 d . . . D 2
P1 P 0.1315(3) 0.6563(4) 0.96367(6) 0.0612(11) Uani 1 1 d . . . G 2
P2 P 0.1832(4) 0.8780(6) 0.89097(8) 0.098(2) Uani 1 1 d . . . D 2
Au1 Au 0.01105(4) 0.74552(6) 0.95275(2) 0.0602(2) Uani 1 1 d . . . G 2
Au2 Au 0.23285(6) 0.94054(8) 0.91913(2) 0.0859(3) Uani 1 1 d . . . D 2
P3 P -0.2131(6) 1.4193(8) 0.91366(15) 0.115(3) Uani 0.703(10) 1 d D U P H 1
F1 F -0.2825(11) 1.3520(13) 0.9043(2) 0.112(6) Uani 0.703(10) 1 d D U P H 1
F2 F -0.2313(17) 1.4929(14) 0.8972(3) 0.172(9) Uani 0.703(10) 1 d D U P H 1
F3 F -0.1483(12) 1.4929(13) 0.9231(3) 0.139(7) Uani 0.703(10) 1 d D U P H 1
F4 F -0.2011(17) 1.3539(15) 0.9306(3) 0.176(9) Uani 0.703(10) 1 d D U P H 1
F5 F -0.1335(12) 1.3807(16) 0.9022(3) 0.172(8) Uani 0.703(10) 1 d D U P H 1
F6 F -0.2966(13) 1.4665(17) 0.9246(3) 0.186(10) Uani 0.703(10) 1 d D U P H 1
P3A P -0.173(2) 1.227(2) 0.9093(4) 0.153(8) Uani 0.297(10) 1 d D U P H 2
F1A F -0.130(3) 1.276(4) 0.8918(5) 0.169(12) Uani 0.297(10) 1 d D U P H 2
F2A F -0.083(3) 1.167(3) 0.9117(7) 0.173(15) Uani 0.297(10) 1 d D U P H 2
F3A F -0.219(3) 1.172(3) 0.9256(5) 0.161(15) Uani 0.297(10) 1 d D U P H 2
F4A F -0.263(2) 1.287(3) 0.9070(7) 0.127(11) Uani 0.297(10) 1 d D U P H 2
F5A F -0.133(3) 1.300(3) 0.9230(6) 0.147(10) Uani 0.297(10) 1 d D U P H 2
F6A F -0.210(3) 1.159(4) 0.8941(6) 0.152(15) Uani 0.297(10) 1 d D U P H 2
P4 P 0.4151(14) 0.3939(14) 0.9840(3) 0.182(7) Uani 0.533(10) 1 d D U P I 2
F7 F 0.338(2) 0.379(2) 0.9687(4) 0.207(13) Uani 0.533(10) 1 d D U P I 2
F8 F 0.412(2) 0.4999(15) 0.9796(4) 0.184(9) Uani 0.533(10) 1 d D U P I 2
F9 F 0.489(2) 0.382(2) 0.9675(4) 0.174(12) Uani 0.533(10) 1 d D U P I 2
F10 F 0.421(2) 0.2884(14) 0.9875(4) 0.182(9) Uani 0.533(10) 1 d D U P I 2
F11 F 0.342(2) 0.406(2) 0.9996(4) 0.189(10) Uani 0.533(10) 1 d D U P I 2
F12 F 0.4944(19) 0.410(2) 0.9986(4) 0.172(9) Uani 0.533(10) 1 d D U P I 2
P5 P 0.0221(10) 1.0241(10) 0.9864(2) 0.106(4) Uani 0.468(10) 1 d D U P J 2
F13 F 0.0976(15) 0.9903(18) 0.9720(3) 0.128(10) Uani 0.468(10) 1 d D U P J 2
F14 F -0.0078(18) 0.9239(13) 0.9905(4) 0.122(7) Uani 0.468(10) 1 d D U P J 2
F15 F 0.0956(15) 1.020(2) 1.0028(3) 0.126(7) Uani 0.468(10) 1 d D U P J 2
F16 F 0.0501(18) 1.1256(13) 0.9823(4) 0.129(7) Uani 0.468(10) 1 d D U P J 2
F17 F -0.0475(16) 1.028(2) 0.9690(4) 0.141(10) Uani 0.468(10) 1 d D U P J 2
F18 F -0.0512(15) 1.0600(17) 1.0013(4) 0.101(6) Uani 0.468(10) 1 d D U P J 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
C1 C2 1.39(3) . ?
C1 C6 1.42(3) . ?
C1 P1 1.83(2) . ?
C2 C3 1.35(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.42(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.33(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.44(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.37(2) . ?
C7 C8 1.39(2) . ?
C7 P1 1.821(19) . ?
C8 C9 1.37(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.39(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.38(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.36(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.39(3) . ?
C13 C14 1.47(3) . ?
C13 P1 1.809(18) . ?
C14 C15 1.36(2) . ?
C14 C70 1.51(3) . ?
C15 C16 1.37(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.38(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.41(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N1 1.31(2) . ?
C19 N2 1.33(2) . ?
C19 Au1 2.108(17) . ?
C20 N1 1.49(2) . ?
C20 C21 1.53(3) . ?
C20 C24 1.56(3) . ?
C20 H20 1.0000 . ?
C21 C22 1.55(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.54(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C25 1.48(3) . ?
C23 N2 1.50(2) . ?
C23 C24 1.57(3) . ?
C24 C27 1.54(4) . ?
C24 C26 1.57(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.44(3) . ?
C28 N1 1.481(19) . ?
C28 C34 1.53(3) . ?
C28 H28 1.0000 . ?
C29 N5 1.386(13) . ?
C29 C30 1.41(3) . ?
C30 C31 1.34(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.42(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.42(4) . ?
C32 H32 0.9500 . ?
C33 N5 1.35(3) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N2 1.484(19) . ?
C35 C36 1.49(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C41 1.32(4) . ?
C36 C37 1.41(3) . ?
C37 C38 1.36(5) . ?
C37 P2 1.84(4) . ?
C38 C39 1.44(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.43(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.42(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.393(13) . ?
C42 C43 1.43(3) . ?
C42 P2 1.79(2) . ?
C43 C44 1.34(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.34(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.32(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.32(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.3899 . ?
C48 C49 1.3900 . ?
C49 C50 1.3898 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3899 . ?
C51 H51 0.9500 . ?
C52 C53 1.3899 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C49A C50A 1.3900 . ?
C49A H49A 0.9500 . ?
C50A C51A 1.3900 . ?
C50A H50A 0.9500 . ?
C51A C52A 1.3899 . ?
C51A H51A 0.9500 . ?
C52A C53A 1.3898 . ?
C52A H52A 0.9500 . ?
C53A H53A 0.9500 . ?
C54 N3 1.31(3) . ?
C54 N4 1.32(2) . ?
C54 Au2 2.091(17) . ?
C55 C59 1.48(3) . ?
C55 N3 1.53(2) . ?
C55 C56 1.57(3) . ?
C55 H55 1.0000 . ?
C56 C57 1.59(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.51(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C60 1.51(3) . ?
C58 C59 1.52(3) . ?
C58 N4 1.53(2) . ?
C59 C62 1.51(3) . ?
C59 C61 1.56(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.4111 . ?
C63 N3 1.48(2) . ?
C63 C69 1.60(4) . ?
C63 H63 1.0000 . ?
C64 C65 1.3900 . ?
C64 N6 1.3901 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 N6 1.3900 . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 N4 1.48(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
P1 Au1 2.296(5) . ?
P2 Au2 2.281(6) . ?
P3 F5 1.510(15) . ?
P3 F4 1.527(14) . ?
P3 F1 1.542(14) . ?
P3 F3 1.563(14) . ?
P3 F6 1.582(15) . ?
P3 F2 1.589(15) . ?
P3A F5A 1.536(19) . ?
P3A F3A 1.537(18) . ?
P3A F6A 1.54(2) . ?
P3A F1A 1.546(19) . ?
P3A F2A 1.569(18) . ?
P3A F4A 1.569(18) . ?
P4 F11 1.37(4) 7_557 ?
P4 F11 1.528(16) . ?
P4 F10 1.546(16) . ?
P4 F12 1.550(17) . ?
P4 F7 1.559(17) . ?
P4 F8 1.564(17) . ?
P4 F9 1.585(17) . ?
P4 F12 1.89(4) 7_557 ?
P4 P4 2.27(4) 7_557 ?
F8 F12 1.53(5) 7_557 ?
F10 F11 1.20(4) 7_557 ?
F11 F10 1.20(4) 7_557 ?
F11 F11 1.32(6) 7_557 ?
F11 P4 1.37(4) 7_557 ?
F11 F12 1.62(3) 7_557 ?
F12 F8 1.53(5) 7_557 ?
F12 F11 1.62(3) 7_557 ?
F12 F12 1.73(6) 7_557 ?
F12 P4 1.89(4) 7_557 ?
P5 F15 1.28(3) 7_467 ?
P5 F18 1.49(3) 7_467 ?
P5 F14 1.537(16) . ?
P5 F16 1.548(16) . ?
P5 F15 1.560(16) . ?
P5 F13 1.563(16) . ?
P5 F18 1.57(2) . ?
P5 F17 1.580(17) . ?
P5 P5 1.90(3) 7_467 ?
P5 F14 2.20(3) 7_467 ?
F14 F18 1.19(3) 7_467 ?
F14 P5 2.20(3) 7_467 ?
F15 F18 1.19(3) 7_467 ?
F15 F16 1.21(3) 7_467 ?
F15 P5 1.28(3) 7_467 ?
F15 F15 1.59(5) 7_467 ?
F16 F15 1.21(3) 7_467 ?
F18 F14 1.19(3) 7_467 ?
F18 F15 1.19(3) 7_467 ?
F18 P5 1.49(3) 7_467 ?

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 120(2) . . ?
C2 C1 P1 120(2) . . ?
C6 C1 P1 119.0(16) . . ?
C3 C2 C1 125(3) . . ?
C3 C2 H2 117.5 . . ?
C1 C2 H2 117.5 . . ?
C2 C3 C4 114(3) . . ?
C2 C3 H3 123.2 . . ?
C4 C3 H3 123.2 . . ?
C5 C4 C3 125(3) . . ?
C5 C4 H4 117.5 . . ?
C3 C4 H4 117.5 . . ?
C4 C5 C6 121(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 115(3) . . ?
C1 C6 H6 122.6 . . ?
C5 C6 H6 122.6 . . ?
C12 C7 C8 119.9(18) . . ?
C12 C7 P1 119.2(13) . . ?
C8 C7 P1 120.9(15) . . ?
C9 C8 C7 122(2) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 118(2) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C11 C10 C9 120(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 122(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C7 118.7(18) . . ?
C11 C12 H12 120.6 . . ?
C7 C12 H12 120.6 . . ?
C18 C13 C14 118.5(17) . . ?
C18 C13 P1 120.9(17) . . ?
C14 C13 P1 120.6(14) . . ?
C15 C14 C13 118(2) . . ?
C15 C14 C70 123(2) . . ?
C13 C14 C70 118.4(15) . . ?
C14 C15 C16 124(2) . . ?
C14 C15 H15 118.2 . . ?
C16 C15 H15 118.2 . . ?
C15 C16 C17 118(2) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C16 C17 C18 122(2) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C13 C18 C17 119(2) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
N1 C19 N2 120.1(15) . . ?
N1 C19 Au1 122.5(12) . . ?
N2 C19 Au1 116.5(12) . . ?
N1 C20 C21 109.8(16) . . ?
N1 C20 C24 106.6(17) . . ?
C21 C20 C24 106.4(17) . . ?
N1 C20 H20 111.3 . . ?
C21 C20 H20 111.3 . . ?
C24 C20 H20 111.3 . . ?
C20 C21 C22 103(2) . . ?
C20 C21 H21A 111.1 . . ?
C22 C21 H21A 111.1 . . ?
C20 C21 H21B 111.1 . . ?
C22 C21 H21B 111.1 . . ?
H21A C21 H21B 109.1 . . ?
C23 C22 C21 106(2) . . ?
C23 C22 H22A 110.4 . . ?
C21 C22 H22A 110.4 . . ?
C23 C22 H22B 110.4 . . ?
C21 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C25 C23 N2 111.0(19) . . ?
C25 C23 C22 116(2) . . ?
N2 C23 C22 105.8(19) . . ?
C25 C23 C24 115(2) . . ?
N2 C23 C24 106.5(17) . . ?
C22 C23 C24 102(2) . . ?
C27 C24 C20 113.6(19) . . ?
C27 C24 C26 111(2) . . ?
C20 C24 C26 106(2) . . ?
C27 C24 C23 118(2) . . ?
C20 C24 C23 97.4(19) . . ?
C26 C24 C23 110(2) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N1 112.6(15) . . ?
C29 C28 C34 115.9(16) . . ?
N1 C28 C34 109.1(15) . . ?
C29 C28 H28 106.1 . . ?
N1 C28 H28 106.1 . . ?
C34 C28 H28 106.1 . . ?
N5 C29 C30 118(2) . . ?
N5 C29 C28 117.3(17) . . ?
C30 C29 C28 125.0(17) . . ?
C31 C30 C29 125(2) . . ?
C31 C30 H30 117.5 . . ?
C29 C30 H30 117.5 . . ?
C30 C31 C32 119(3) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C31 C32 C33 114(3) . . ?
C31 C32 H32 123.2 . . ?
C33 C32 H32 123.2 . . ?
N5 C33 C32 127(3) . . ?
N5 C33 H33 116.7 . . ?
C32 C33 H33 116.7 . . ?
C33 N5 C29 117(2) . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 C36 116.2(19) . . ?
N2 C35 H35A 108.2 . . ?
C36 C35 H35A 108.2 . . ?
N2 C35 H35B 108.2 . . ?
C36 C35 H35B 108.2 . . ?
H35A C35 H35B 107.4 . . ?
C41 C36 C37 118(3) . . ?
C41 C36 C35 122.3(18) . . ?
C37 C36 C35 119(2) . . ?
C38 C37 C36 120(3) . . ?
C38 C37 P2 119(2) . . ?
C36 C37 P2 121(2) . . ?
C37 C38 C39 121(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 120(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 113(3) . . ?
C41 C40 H40 123.3 . . ?
C39 C40 H40 123.3 . . ?
C36 C41 C40 127(2) . . ?
C36 C41 H41 116.4 . . ?
C40 C41 H41 116.4 . . ?
C47 C42 C43 117(2) . . ?
C47 C42 P2 119.4(14) . . ?
C43 C42 P2 123.8(18) . . ?
C44 C43 C42 122(3) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C45 C44 C43 117(3) . . ?
C45 C44 H44 121.6 . . ?
C43 C44 H44 121.6 . . ?
C46 C45 C44 123(4) . . ?
C46 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
C47 C46 C45 123(4) . . ?
C47 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
C46 C47 C42 118.1(19) . . ?
C46 C47 H47 121.0 . . ?
C42 C47 H47 121.0 . . ?
C53 C48 C49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C48 120.0 . . ?
C52 C53 H53 120.0 . . ?
C48 C53 H53 120.0 . . ?
C50A C49A H49A 121.6 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C52A C53A H53A 119.7 . . ?
N3 C54 N4 120.2(16) . . ?
N3 C54 Au2 122.2(14) . . ?
N4 C54 Au2 117.2(15) . . ?
C59 C55 N3 106.9(18) . . ?
C59 C55 C56 106.4(19) . . ?
N3 C55 C56 107.4(17) . . ?
C59 C55 H55 111.9 . . ?
N3 C55 H55 111.9 . . ?
C56 C55 H55 111.9 . . ?
C55 C56 C57 103.4(19) . . ?
C55 C56 H56A 111.1 . . ?
C57 C56 H56A 111.1 . . ?
C55 C56 H56B 111.1 . . ?
C57 C56 H56B 111.1 . . ?
H56A C56 H56B 109.1 . . ?
C58 C57 C56 102.8(19) . . ?
C58 C57 H57A 111.2 . . ?
C56 C57 H57A 111.2 . . ?
C58 C57 H57B 111.2 . . ?
C56 C57 H57B 111.2 . . ?
H57A C57 H57B 109.1 . . ?
C57 C58 C60 109.9(18) . . ?
C57 C58 C59 107(2) . . ?
C60 C58 C59 115.6(17) . . ?
C57 C58 N4 106.3(16) . . ?
C60 C58 N4 112.5(18) . . ?
C59 C58 N4 105.3(15) . . ?
C55 C59 C62 117.0(18) . . ?
C55 C59 C58 99.3(16) . . ?
C62 C59 C58 116.5(19) . . ?
C55 C59 C61 106.6(19) . . ?
C62 C59 C61 107.7(16) . . ?
C58 C59 C61 109.1(17) . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 N3 110.9(9) . . ?
C64 C63 C69 113.2(17) . . ?
N3 C63 C69 112.3(16) . . ?
C64 C63 H63 106.7 . . ?
N3 C63 H63 106.7 . . ?
C69 C63 H63 106.7 . . ?
C65 C64 N6 120.0 . . ?
C65 C64 C63 123.7 . . ?
N6 C64 C63 116.2 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 N6 120.0 . . ?
C67 C68 H68 120.0 . . ?
N6 C68 H68 120.0 . . ?
C68 N6 C64 120.0 . . ?
C63 C69 H69A 109.5 . . ?
C63 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C63 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N4 C70 C14 115.0(15) . . ?
N4 C70 H70A 108.5 . . ?
C14 C70 H70A 108.5 . . ?
N4 C70 H70B 108.5 . . ?
C14 C70 H70B 108.5 . . ?
H70A C70 H70B 107.5 . . ?
C19 N1 C28 123.8(14) . . ?
C19 N1 C20 118.6(13) . . ?
C28 N1 C20 117.4(12) . . ?
C19 N2 C35 119.7(13) . . ?
C19 N2 C23 123.0(13) . . ?
C35 N2 C23 115.9(13) . . ?
C54 N3 C63 124.3(15) . . ?
C54 N3 C55 118.1(17) . . ?
C63 N3 C55 117.4(17) . . ?
C54 N4 C70 119.9(15) . . ?
C54 N4 C58 122.1(17) . . ?
C70 N4 C58 116.5(16) . . ?
C13 P1 C7 106.7(9) . . ?
C13 P1 C1 105.3(9) . . ?
C7 P1 C1 106.9(9) . . ?
C13 P1 Au1 112.6(7) . . ?
C7 P1 Au1 115.1(5) . . ?
C1 P1 Au1 109.7(7) . . ?
C42 P2 C37 105.4(11) . . ?
C42 P2 Au2 117.7(7) . . ?
C37 P2 Au2 111.2(8) . . ?
C19 Au1 P1 171.6(5) . . ?
C54 Au2 P2 171.0(6) . . ?
F5 P3 F4 95.7(11) . . ?
F5 P3 F1 92.1(10) . . ?
F4 P3 F1 90.7(10) . . ?
F5 P3 F3 91.1(10) . . ?
F4 P3 F3 91.4(10) . . ?
F1 P3 F3 175.9(12) . . ?
F5 P3 F6 175.5(13) . . ?
F4 P3 F6 88.7(10) . . ?
F1 P3 F6 88.9(9) . . ?
F3 P3 F6 87.6(10) . . ?
F5 P3 F2 89.3(10) . . ?
F4 P3 F2 174.9(13) . . ?
F1 P3 F2 90.4(10) . . ?
F3 P3 F2 87.1(14) . . ?
F6 P3 F2 86.4(10) . . ?
F5A P3A F3A 93.2(14) . . ?
F5A P3A F6A 175(2) . . ?
F3A P3A F6A 91.9(15) . . ?
F5A P3A F1A 91.6(15) . . ?
F3A P3A F1A 175(2) . . ?
F6A P3A F1A 83(2) . . ?
F5A P3A F2A 90.0(14) . . ?
F3A P3A F2A 89.9(12) . . ?
F6A P3A F2A 90.6(14) . . ?
F1A P3A F2A 90.1(10) . . ?
F5A P3A F4A 89.8(14) . . ?
F3A P3A F4A 90.4(12) . . ?
F6A P3A F4A 90(2) . . ?
F1A P3A F4A 89.7(12) . . ?
F2A P3A F4A 180(2) . . ?
F11 P4 F11 54(2) 7_557 . ?
F11 P4 F10 48.3(17) 7_557 . ?
F11 P4 F10 92.3(12) . . ?
F11 P4 F12 66.7(17) 7_557 . ?
F11 P4 F12 91.5(12) . . ?
F10 P4 F12 90.5(11) . . ?
F11 P4 F7 116(2) 7_557 . ?
F11 P4 F7 90.7(12) . . ?
F10 P4 F7 90.6(12) . . ?
F12 P4 F7 177.5(15) . . ?
F11 P4 F8 134.4(19) 7_557 . ?
F11 P4 F8 90.6(11) . . ?
F10 P4 F8 177.1(15) . . ?
F12 P4 F8 90.0(11) . . ?
F7 P4 F8 88.8(11) . . ?
F11 P4 F9 128(2) 7_557 . ?
F11 P4 F9 178.6(15) . . ?
F10 P4 F9 88.5(11) . . ?
F12 P4 F9 89.6(11) . . ?
F7 P4 F9 88.2(11) . . ?
F8 P4 F9 88.6(11) . . ?
F11 P4 F12 83.3(17) 7_557 7_557 ?
F11 P4 F12 55.1(15) . 7_557 ?
F10 P4 F12 131.1(16) . 7_557 ?
F12 P4 F12 59.3(19) . 7_557 ?
F7 P4 F12 121.3(19) . 7_557 ?
F8 P4 F12 51.4(15) . 7_557 ?
F9 P4 F12 125.0(16) . 7_557 ?
F11 P4 P4 40.9(11) 7_557 7_557 ?
F11 P4 P4 36.1(13) . 7_557 ?
F10 P4 P4 89.2(14) . 7_557 ?
F12 P4 P4 55.5(13) . 7_557 ?
F7 P4 P4 126.7(15) . 7_557 ?
F8 P4 P4 93.5(14) . 7_557 ?
F9 P4 P4 145.1(14) . 7_557 ?
F12 P4 P4 42.5(8) 7_557 7_557 ?
F12 F8 P4 75.5(16) 7_557 . ?
F11 F10 P4 58(2) 7_557 . ?
F10 F11 F11 123(4) 7_557 7_557 ?
F10 F11 P4 73(2) 7_557 7_557 ?
F11 F11 P4 69(3) 7_557 7_557 ?
F10 F11 P4 175(3) 7_557 . ?
F11 F11 P4 57.1(18) 7_557 . ?
P4 F11 P4 103(2) 7_557 . ?
F10 F11 F12 102(3) 7_557 7_557 ?
F11 F11 F12 97.0(18) 7_557 7_557 ?
P4 F11 F12 61.9(14) 7_557 7_557 ?
P4 F11 F12 74.0(19) . 7_557 ?
F8 F12 P4 134(2) 7_557 . ?
F8 F12 F11 89(2) 7_557 7_557 ?
P4 F12 F11 51.4(18) . 7_557 ?
F8 F12 F12 85(2) 7_557 7_557 ?
P4 F12 F12 70.2(15) . 7_557 ?
F11 F12 F12 82.4(17) 7_557 7_557 ?
F8 F12 P4 53.1(14) 7_557 7_557 ?
P4 F12 P4 82.0(15) . 7_557 ?
F11 F12 P4 50.9(11) 7_557 7_557 ?
F12 F12 P4 50.4(13) 7_557 7_557 ?
F15 P5 F18 105.0(18) 7_467 7_467 ?
F15 P5 F14 130.2(15) 7_467 . ?
F18 P5 F14 46.3(13) 7_467 . ?
F15 P5 F16 49.5(13) 7_467 . ?
F18 P5 F16 134.7(15) 7_467 . ?
F14 P5 F16 178.8(15) . . ?
F15 P5 F15 67(2) 7_467 . ?
F18 P5 F15 45.8(12) 7_467 . ?
F14 P5 F15 91.3(11) . . ?
F16 P5 F15 89.5(11) . . ?
F15 P5 F13 130.3(18) 7_467 . ?
F18 P5 F13 83.4(16) 7_467 . ?
F14 P5 F13 91.2(12) . . ?
F16 P5 F13 89.7(11) . . ?
F15 P5 F13 89.2(11) . . ?
F15 P5 F18 47.9(15) 7_467 . ?
F18 P5 F18 96.2(15) 7_467 . ?
F14 P5 F18 89.9(11) . . ?
F16 P5 F18 89.3(11) . . ?
F15 P5 F18 89.1(13) . . ?
F13 P5 F18 178.0(15) . . ?
F15 P5 F17 115(2) 7_467 . ?
F18 P5 F17 134.4(15) 7_467 . ?
F14 P5 F17 89.6(11) . . ?
F16 P5 F17 89.6(11) . . ?
F15 P5 F17 176.6(16) . . ?
F13 P5 F17 87.5(12) . . ?
F18 P5 F17 94.2(16) . . ?
F15 P5 P5 54.8(11) 7_467 7_467 ?
F18 P5 P5 53.8(11) 7_467 7_467 ?
F14 P5 P5 78.8(11) . 7_467 ?
F16 P5 P5 101.3(12) . 7_467 ?
F15 P5 P5 42.0(10) . 7_467 ?
F13 P5 P5 129.0(14) . 7_467 ?
F18 P5 P5 49.7(12) . 7_467 ?
F17 P5 P5 141.4(15) . 7_467 ?
F15 P5 F14 73.9(14) 7_467 7_467 ?
F18 P5 F14 70.3(12) 7_467 7_467 ?
F14 P5 F14 59.0(16) . 7_467 ?
F16 P5 F14 120.3(14) . 7_467 ?
F15 P5 F14 84.0(13) . 7_467 ?
F13 P5 F14 149.1(15) . 7_467 ?
F18 P5 F14 31.6(12) . 7_467 ?
F17 P5 F14 99.3(15) . 7_467 ?
P5 P5 F14 43.3(7) 7_467 7_467 ?
F18 F14 P5 64.6(15) 7_467 . ?
F18 F14 P5 43.9(16) 7_467 7_467 ?
P5 F14 P5 57.9(11) . 7_467 ?
F18 F15 F16 132(3) 7_467 7_467 ?
F18 F15 P5 79(2) 7_467 7_467 ?
F16 F15 P5 76.9(19) 7_467 7_467 ?
F18 F15 P5 63.8(16) 7_467 . ?
F16 F15 P5 150(3) 7_467 . ?
P5 F15 P5 83.2(15) 7_467 . ?
F18 F15 F15 103.8(17) 7_467 7_467 ?
F16 F15 F15 102(3) 7_467 7_467 ?
P5 F15 F15 64.9(17) 7_467 7_467 ?
P5 F15 F15 47.9(12) . 7_467 ?
F15 F16 P5 53.6(13) 7_467 . ?
F14 F18 F15 137(3) 7_467 7_467 ?
F14 F18 P5 69.1(17) 7_467 7_467 ?
F15 F18 P5 70.3(17) 7_467 7_467 ?
F14 F18 P5 105(2) 7_467 . ?
F15 F18 P5 53.0(17) 7_467 . ?
P5 F18 P5 76.5(12) 7_467 . ?

_refine_diff_density_max         1.285
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.143

_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_cmpd8
_database_code_depnum_ccdc_archive 'CCDC 1486735'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73.09 H84.19 Au F6 N6 O0.77 P3'
_chemical_formula_weight         1462.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.5073(4)
_cell_length_b                   12.4401(5)
_cell_length_c                   14.0349(6)
_cell_angle_alpha                73.907(4)
_cell_angle_beta                 71.633(4)
_cell_angle_gamma                87.024(3)
_cell_volume                     1671.58(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7745
_cell_measurement_theta_min      3.8880
_cell_measurement_theta_max      28.0430

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             749
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    2.338
_shelx_estimated_absorpt_T_min   0.424
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15352
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.344
_diffrn_reflns_theta_max         29.913
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.590
_diffrn_reflns_point_group_measured_fraction_full 0.757
_reflns_number_total             11433
_reflns_number_gt                11359
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.441
_reflns_Friedel_fraction_max     0.361
_reflns_Friedel_fraction_full    0.517

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3390 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.004(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11433
_refine_ls_number_parameters     829
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.212(3) 0.0599(16) 0.4215(16) 0.157(10) Uani 0.773(19) 1 d D U P . .
C71 C 1.0689(18) 0.1235(14) 0.4472(12) 0.092(6) Uani 0.773(19) 1 d D U P . .
H71A H 1.0687 0.1780 0.4870 0.110 Uiso 0.773(19) 1 calc R U P . .
H71B H 1.0458 0.1611 0.3831 0.110 Uiso 0.773(19) 1 calc R U P . .
C72 C 0.972(3) 0.014(3) 0.518(5) 0.28(2) Uani 0.773(19) 1 d D U P . .
H72A H 0.9061 0.0305 0.5800 0.332 Uiso 0.773(19) 1 calc R U P . .
H72B H 0.9221 -0.0088 0.4769 0.332 Uiso 0.773(19) 1 calc R U P . .
C73 C 1.067(2) -0.0792(17) 0.5510(14) 0.117(8) Uani 0.773(19) 1 d D U P . .
H73A H 1.0499 -0.0978 0.6274 0.140 Uiso 0.773(19) 1 calc R U P . .
H73B H 1.0492 -0.1477 0.5337 0.140 Uiso 0.773(19) 1 calc R U P . .
C74 C 1.201(2) -0.041(2) 0.4977(19) 0.23(2) Uani 0.773(19) 1 d D U P . .
H74A H 1.2436 -0.0310 0.5487 0.280 Uiso 0.773(19) 1 calc R U P . .
H74B H 1.2505 -0.0977 0.4649 0.280 Uiso 0.773(19) 1 calc R U P . .
C1 C -0.0733(10) 0.7845(10) 0.1814(9) 0.029(2) Uani 1 1 d . . . . .
C2 C -0.1665(13) 0.8619(13) 0.1662(12) 0.042(3) Uani 1 1 d . . . . .
H2 H -0.1848 0.8836 0.1015 0.050 Uiso 1 1 calc R U . . .
C3 C -0.2355(14) 0.9092(13) 0.2471(13) 0.048(3) Uani 1 1 d . . . . .
H3 H -0.3019 0.9616 0.2357 0.057 Uiso 1 1 calc R U . . .
C4 C -0.2133(14) 0.8851(13) 0.3391(12) 0.054(4) Uani 1 1 d . . . . .
H4 H -0.2607 0.9202 0.3914 0.065 Uiso 1 1 calc R U . . .
C5 C -0.1195(13) 0.8075(12) 0.3550(10) 0.051(3) Uani 1 1 d . . . . .
H5 H -0.1026 0.7874 0.4201 0.061 Uiso 1 1 calc R U . . .
C6 C -0.0489(12) 0.7577(11) 0.2784(10) 0.044(3) Uani 1 1 d . . . . .
H6 H 0.0167 0.7050 0.2912 0.052 Uiso 1 1 calc R U . . .
C7 C -0.0539(11) 0.7563(10) -0.0200(10) 0.025(2) Uani 1 1 d . . . . .
C8 C -0.0321(13) 0.8595(11) -0.0893(10) 0.031(3) Uani 1 1 d . . . . .
H8 H 0.0256 0.9117 -0.0830 0.037 Uiso 1 1 calc R U . . .
C9 C -0.0908(16) 0.8932(13) -0.1704(13) 0.042(3) Uani 1 1 d . . . . .
H9 H -0.0739 0.9662 -0.2175 0.050 Uiso 1 1 calc R U . . .
C10 C -0.1713(14) 0.8181(14) -0.1780(13) 0.053(4) Uani 1 1 d . . . . .
H10 H -0.2142 0.8385 -0.2305 0.064 Uiso 1 1 calc R U . . .
C11 C -0.1931(15) 0.7095(13) -0.1094(12) 0.072(5) Uani 1 1 d . . . . .
H11 H -0.2459 0.6557 -0.1184 0.086 Uiso 1 1 calc R U . . .
C12 C -0.1379(12) 0.6808(11) -0.0287(10) 0.048(4) Uani 1 1 d . . . . .
H12 H -0.1579 0.6092 0.0206 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1830(10) 0.7892(10) 0.0267(9) 0.027(2) Uani 1 1 d . . . . .
C14 C 0.2872(11) 0.7482(8) -0.0442(8) 0.026(2) Uani 1 1 d . . . . .
C15 C 0.4113(11) 0.8052(9) -0.0909(10) 0.032(3) Uani 1 1 d . . . . .
H15 H 0.4814 0.7772 -0.1386 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4329(11) 0.9028(10) -0.0679(10) 0.035(3) Uani 1 1 d . . . . .
H16 H 0.5183 0.9409 -0.0989 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3322(12) 0.9441(10) -0.0012(11) 0.038(3) Uani 1 1 d . . . . .
H17 H 0.3463 1.0124 0.0124 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2090(12) 0.8866(10) 0.0470(11) 0.037(3) Uani 1 1 d . . . . .
H18 H 0.1406 0.9151 0.0953 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2617(10) 0.6409(9) -0.0679(9) 0.028(2) Uani 1 1 d . . . . .
H19A H 0.2537 0.5781 -0.0047 0.034 Uiso 1 1 calc R U . . .
H19B H 0.1739 0.6457 -0.0808 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4471(13) 0.5320(11) -0.1345(10) 0.027(3) Uani 1 1 d . U . . .
C21 C 0.3385(13) 0.6568(11) -0.2647(11) 0.032(3) Uani 1 1 d . . . . .
C22 C 0.2486(9) 0.5682(9) -0.2697(7) 0.045(2) Uani 1 1 d . . . . .
H22A H 0.2056 0.5995 -0.3245 0.054 Uiso 1 1 calc R U . . .
H22B H 0.1774 0.5407 -0.2019 0.054 Uiso 1 1 calc R U . . .
C23 C 0.3393(10) 0.4726(10) -0.2956(9) 0.040(2) Uani 1 1 d . . . . .
H23A H 0.3320 0.4561 -0.3588 0.047 Uiso 1 1 calc R U . . .
H23B H 0.3156 0.4038 -0.2367 0.047 Uiso 1 1 calc R U . . .
C24 C 0.4828(9) 0.5180(8) -0.3149(8) 0.031(2) Uani 1 1 d . . . . .
H24 H 0.5516 0.4908 -0.3698 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4749(8) 0.6449(8) -0.3468(6) 0.0313(18) Uani 1 1 d . . . . .
C26 C 0.2885(11) 0.7737(8) -0.2802(7) 0.048(2) Uani 1 1 d . . . . .
H26A H 0.3498 0.8220 -0.2688 0.072 Uiso 1 1 calc R U . . .
H26B H 0.1988 0.7729 -0.2303 0.072 Uiso 1 1 calc R U . . .
H26C H 0.2842 0.8023 -0.3515 0.072 Uiso 1 1 calc R U . . .
C27 C 0.4672(10) 0.6838(9) -0.4589(6) 0.046(2) Uani 1 1 d . . . . .
H27A H 0.5497 0.6651 -0.5071 0.069 Uiso 1 1 calc R U . . .
H27B H 0.4570 0.7650 -0.4783 0.069 Uiso 1 1 calc R U . . .
H27C H 0.3900 0.6461 -0.4626 0.069 Uiso 1 1 calc R U . . .
C28 C 0.5963(10) 0.7114(8) -0.3479(7) 0.039(2) Uani 1 1 d . . . . .
H28A H 0.6106 0.6859 -0.2796 0.059 Uiso 1 1 calc R U . . .
H28B H 0.5783 0.7914 -0.3630 0.059 Uiso 1 1 calc R U . . .
H28C H 0.6768 0.6989 -0.4018 0.059 Uiso 1 1 calc R U . . .
C29 C 0.6115(9) 0.3983(9) -0.2012(7) 0.037(2) Uani 1 1 d . . . . .
H29 H 0.6242 0.3891 -0.1318 0.044 Uiso 1 1 calc R U . . .
C30 C 0.7424(9) 0.4378(9) -0.2830(7) 0.042(2) Uani 1 1 d . . . . .
C31 C 0.8034(12) 0.5155(12) -0.2658(12) 0.039(3) Uani 1 1 d . . . . .
H31 H 0.7677 0.5385 -0.2037 0.047 Uiso 1 1 calc R U . . .
C32 C 0.9196(12) 0.5628(12) -0.3394(15) 0.089(5) Uani 1 1 d . . . . .
H32 H 0.9660 0.6194 -0.3282 0.106 Uiso 1 1 calc R U . . .
C33 C 0.9731(12) 0.5293(14) -0.4328(12) 0.087(5) Uani 1 1 d . . . . .
H33 H 1.0531 0.5648 -0.4843 0.104 Uiso 1 1 calc R U . . .
C34 C 0.9102(11) 0.4471(13) -0.4479(9) 0.074(4) Uani 1 1 d . . . . .
H34 H 0.9453 0.4236 -0.5097 0.088 Uiso 1 1 calc R U . . .
C35 C 0.5548(15) 0.2832(13) -0.2003(13) 0.049(3) Uani 1 1 d . . . . .
H35A H 0.5275 0.2930 -0.2628 0.074 Uiso 1 1 calc R U . . .
H35B H 0.4770 0.2573 -0.1378 0.074 Uiso 1 1 calc R U . . .
H35C H 0.6244 0.2277 -0.1998 0.074 Uiso 1 1 calc R U . . .
C36 C 1.0912(11) 0.2298(11) -0.1813(11) 0.036(3) Uani 1 1 d . . . . .
C37 C 1.1821(13) 0.1461(12) -0.1657(11) 0.039(3) Uani 1 1 d . . . . .
H37 H 1.1940 0.1211 -0.0988 0.047 Uiso 1 1 calc R U . . .
C38 C 1.2552(14) 0.0979(13) -0.2419(11) 0.051(4) Uani 1 1 d . . . . .
H38 H 1.3146 0.0399 -0.2278 0.061 Uiso 1 1 calc R U . . .
C39 C 1.2398(13) 0.1362(13) -0.3398(11) 0.059(4) Uani 1 1 d . . . . .
H39 H 1.2882 0.1043 -0.3942 0.071 Uiso 1 1 calc R U . . .
C40 C 1.1525(16) 0.2224(15) -0.3580(12) 0.082(5) Uani 1 1 d . . . . .
H40 H 1.1442 0.2500 -0.4259 0.098 Uiso 1 1 calc R U . . .
C41 C 1.0783(13) 0.2684(12) -0.2801(11) 0.058(4) Uani 1 1 d . . . . .
H41 H 1.0185 0.3262 -0.2941 0.070 Uiso 1 1 calc R U . . .
C42 C 1.0694(12) 0.2463(11) 0.0210(10) 0.029(3) Uani 1 1 d . . . . .
C43 C 1.1760(11) 0.3062(11) 0.0239(11) 0.045(3) Uani 1 1 d . . . . .
H43 H 1.2060 0.3758 -0.0271 0.054 Uiso 1 1 calc R U . . .
C44 C 1.2382(12) 0.2680(12) 0.0974(11) 0.053(3) Uani 1 1 d . . . . .
H44 H 1.3131 0.3095 0.0950 0.063 Uiso 1 1 calc R U . . .
C45 C 1.1964(14) 0.1737(14) 0.1727(13) 0.047(3) Uani 1 1 d . . . . .
H45 H 1.2388 0.1491 0.2252 0.057 Uiso 1 1 calc R U . . .
C46 C 1.0866(15) 0.1095(13) 0.1738(13) 0.040(3) Uani 1 1 d . . . . .
H46 H 1.0570 0.0412 0.2267 0.048 Uiso 1 1 calc R U . . .
C47 C 1.0256(15) 0.1448(12) 0.1014(12) 0.041(3) Uani 1 1 d . . . . .
H47 H 0.9521 0.1018 0.1034 0.050 Uiso 1 1 calc R U . . .
C48 C 0.8332(10) 0.2268(9) -0.0295(9) 0.025(2) Uani 1 1 d . . . . .
C49 C 0.7225(10) 0.2716(8) 0.0389(8) 0.020(2) Uani 1 1 d . . . . .
C50 C 0.6005(11) 0.2147(9) 0.0779(9) 0.027(2) Uani 1 1 d . . . . .
H50 H 0.5271 0.2436 0.1221 0.033 Uiso 1 1 calc R U . . .
C51 C 0.5804(11) 0.1167(10) 0.0554(11) 0.038(3) Uani 1 1 d . . . . .
H51 H 0.4950 0.0786 0.0853 0.045 Uiso 1 1 calc R U . . .
C52 C 0.6848(12) 0.0741(10) -0.0109(11) 0.035(3) Uani 1 1 d . . . . .
H52 H 0.6708 0.0072 -0.0269 0.042 Uiso 1 1 calc R U . . .
C53 C 0.8095(11) 0.1288(10) -0.0537(10) 0.032(2) Uani 1 1 d . . . . .
H53 H 0.8801 0.0998 -0.1001 0.039 Uiso 1 1 calc R U . . .
C54 C 0.7436(11) 0.3807(9) 0.0588(9) 0.026(2) Uani 1 1 d . . . . .
H54A H 0.8345 0.3828 0.0653 0.031 Uiso 1 1 calc R U . . .
H54B H 0.7412 0.4421 -0.0029 0.031 Uiso 1 1 calc R U . . .
C55 C 0.5293(12) 0.4524(10) 0.1429(8) 0.024(3) Uani 1 1 d . . . . .
C56 C 0.6685(14) 0.3613(11) 0.2563(10) 0.033(3) Uani 1 1 d . . . . .
C57 C 0.5839(12) 0.2575(8) 0.3190(7) 0.049(3) Uani 1 1 d . . . . .
H57A H 0.6201 0.2136 0.3745 0.059 Uiso 1 1 calc R U . . .
H57B H 0.5796 0.2099 0.2739 0.059 Uiso 1 1 calc R U . . .
C58 C 0.4441(13) 0.2999(10) 0.3665(8) 0.052(3) Uani 1 1 d . . . . .
H58A H 0.3768 0.2747 0.3405 0.062 Uiso 1 1 calc R U . . .
H58B H 0.4147 0.2726 0.4437 0.062 Uiso 1 1 calc R U . . .
C59 C 0.4629(11) 0.4277(9) 0.3302(7) 0.040(2) Uani 1 1 d . . . . .
H59 H 0.4018 0.4636 0.3822 0.048 Uiso 1 1 calc R U . . .
C60 C 0.6108(10) 0.4490(9) 0.3161(6) 0.038(2) Uani 1 1 d . . . . .
C61 C 0.8203(10) 0.3438(10) 0.2424(8) 0.055(3) Uani 1 1 d . . . . .
H61A H 0.8499 0.2824 0.2104 0.083 Uiso 1 1 calc R U . . .
H61B H 0.8346 0.3254 0.3107 0.083 Uiso 1 1 calc R U . . .
H61C H 0.8720 0.4127 0.1972 0.083 Uiso 1 1 calc R U . . .
C62 C 0.6679(13) 0.5700(9) 0.2603(9) 0.050(3) Uani 1 1 d . . . . .
H62A H 0.6231 0.6196 0.3031 0.076 Uiso 1 1 calc R U . . .
H62B H 0.6524 0.5947 0.1924 0.076 Uiso 1 1 calc R U . . .
H62C H 0.7645 0.5725 0.2500 0.076 Uiso 1 1 calc R U . . .
C63 C 0.6289(12) 0.4158(9) 0.4261(7) 0.056(3) Uani 1 1 d . . . . .
H63A H 0.7239 0.4245 0.4189 0.083 Uiso 1 1 calc R U . . .
H63B H 0.5983 0.3376 0.4616 0.083 Uiso 1 1 calc R U . . .
H63C H 0.5760 0.4643 0.4671 0.083 Uiso 1 1 calc R U . . .
C64 C 0.3207(9) 0.5345(8) 0.2216(7) 0.0349(19) Uani 1 1 d . . . . .
H64 H 0.3211 0.5557 0.1474 0.042 Uiso 1 1 calc R U . . .
C65 C 0.3319(9) 0.6443(8) 0.2487(7) 0.0346(18) Uani 1 1 d . . . . .
C66 C 0.4227(18) 0.7214(13) 0.1820(15) 0.060(4) Uani 1 1 d . . . . .
H66 H 0.4770 0.7098 0.1176 0.072 Uiso 1 1 calc R U . . .
C67 C 0.4388(15) 0.8211(10) 0.2070(12) 0.076(4) Uani 1 1 d . . . . .
H67 H 0.5043 0.8776 0.1611 0.092 Uiso 1 1 calc R U . . .
C68 C 0.3569(14) 0.8325(11) 0.2991(11) 0.070(3) Uani 1 1 d . . . . .
H68 H 0.3631 0.8989 0.3186 0.084 Uiso 1 1 calc R U . . .
C69 C 0.2629(12) 0.7471(11) 0.3659(9) 0.065(3) Uani 1 1 d . . . . .
H69 H 0.2052 0.7562 0.4304 0.078 Uiso 1 1 calc R U . . .
C70 C 0.1905(16) 0.4637(15) 0.2867(14) 0.055(4) Uani 1 1 d . . . . .
H70A H 0.1903 0.3969 0.2627 0.082 Uiso 1 1 calc R U . . .
H70B H 0.1130 0.5081 0.2782 0.082 Uiso 1 1 calc R U . . .
H70C H 0.1854 0.4412 0.3605 0.082 Uiso 1 1 calc R U . . .
N1 N 0.3627(9) 0.6129(8) -0.1571(8) 0.026(2) Uani 1 1 d . . . . .
N2 N 0.5115(8) 0.4850(7) -0.2136(7) 0.0256(18) Uani 1 1 d . . . . .
N3 N 0.7901(10) 0.3958(12) -0.3696(8) 0.074(3) Uani 1 1 d . . . . .
N4 N 0.6466(10) 0.4027(8) 0.1516(8) 0.027(2) Uani 1 1 d . . . . .
N5 N 0.4425(9) 0.4689(7) 0.2250(7) 0.032(2) Uani 1 1 d . . . . .
N6 N 0.2534(10) 0.6536(8) 0.3404(8) 0.055(2) Uani 1 1 d . . . . .
P1 P 0.0202(3) 0.7107(3) 0.0872(3) 0.0294(7) Uani 1 1 d . . . . .
H1 H 0.0246 0.6279 0.1155 0.035 Uiso 1 1 calc R U . . .
P2 P 0.9967(3) 0.3016(3) -0.0843(3) 0.0296(7) Uani 1 1 d . . . . .
H2A H 0.9955 0.3850 -0.1097 0.036 Uiso 1 1 calc R U . . .
Au1 Au 0.49475(2) 0.49749(2) -0.00015(2) 0.02572(8) Uani 1 1 d . . . . .
F1 F 0.5796(10) 0.0239(9) 0.5388(8) 0.122(3) Uani 1 1 d . . . A 1
F2 F 0.7612(10) 0.1379(11) 0.4873(8) 0.160(5) Uani 1 1 d . . . A 1
F3 F 0.7692(11) 0.0925(8) 0.6533(8) 0.127(4) Uani 1 1 d . . . A 1
F4 F 0.5885(10) -0.0223(9) 0.6973(7) 0.127(3) Uani 1 1 d . . . A 1
F5 F 0.5807(10) 0.1604(8) 0.6113(9) 0.124(3) Uani 1 1 d . . . A 1
F6 F 0.7577(16) -0.0388(10) 0.5789(11) 0.131(5) Uani 1 1 d . . . A 1
P3 P 0.6770(4) 0.0619(3) 0.5961(2) 0.0624(8) 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
O1 C74 1.38(3) . ?
O1 C71 1.65(2) . ?
C71 C72 1.62(3) . ?
C72 C73 1.56(3) . ?
C73 C74 1.410(15) . ?
C1 C2 1.361(18) . ?
C1 C6 1.411(16) . ?
C1 P1 1.821(13) . ?
C2 C3 1.40(2) . ?
C3 C4 1.33(2) . ?
C4 C5 1.37(2) . ?
C5 C6 1.381(18) . ?
C7 C8 1.358(19) . ?
C7 C12 1.375(14) . ?
C7 P1 1.847(12) . ?
C8 C9 1.415(18) . ?
C9 C10 1.340(19) . ?
C10 C11 1.41(2) . ?
C11 C12 1.384(16) . ?
C13 C18 1.378(15) . ?
C13 C14 1.410(16) . ?
C13 P1 1.844(10) . ?
C14 C15 1.390(14) . ?
C14 C19 1.517(14) . ?
C15 C16 1.386(16) . ?
C16 C17 1.359(18) . ?
C17 C18 1.386(15) . ?
C19 N1 1.476(14) . ?
C20 N1 1.344(16) . ?
C20 N2 1.370(15) . ?
C20 Au1 2.029(12) . ?
C21 C26 1.501(15) . ?
C21 C22 1.519(15) . ?
C21 N1 1.554(15) . ?
C21 C25 1.561(17) . ?
C22 C23 1.536(15) . ?
C23 C24 1.553(13) . ?
C24 N2 1.488(12) . ?
C24 C25 1.521(13) . ?
C25 C27 1.540(11) . ?
C25 C28 1.550(11) . ?
C29 N2 1.480(12) . ?
C29 C30 1.487(13) . ?
C29 C35 1.575(18) . ?
C30 C31 1.302(16) . ?
C30 N3 1.394(13) . ?
C31 C32 1.36(2) . ?
C32 C33 1.42(2) . ?
C33 C34 1.34(2) . ?
C34 N3 1.425(16) . ?
C36 C41 1.384(19) . ?
C36 C37 1.395(19) . ?
C36 P2 1.835(14) . ?
C37 C38 1.372(19) . ?
C38 C39 1.38(2) . ?
C39 C40 1.40(2) . ?
C40 C41 1.376(19) . ?
C42 C43 1.395(15) . ?
C42 C47 1.42(2) . ?
C42 P2 1.826(13) . ?
C43 C44 1.356(17) . ?
C44 C45 1.33(2) . ?
C45 C46 1.430(18) . ?
C46 C47 1.331(19) . ?
C48 C53 1.406(15) . ?
C48 C49 1.453(16) . ?
C48 P2 1.829(10) . ?
C49 C50 1.371(12) . ?
C49 C54 1.500(13) . ?
C50 C51 1.384(16) . ?
C51 C52 1.385(19) . ?
C52 C53 1.382(14) . ?
C54 N4 1.464(15) . ?
C55 N5 1.285(15) . ?
C55 N4 1.375(15) . ?
C55 Au1 2.071(10) . ?
C56 C57 1.493(16) . ?
C56 N4 1.503(15) . ?
C56 C60 1.543(16) . ?
C56 C61 1.555(16) . ?
C57 C58 1.542(16) . ?
C58 C59 1.531(16) . ?
C59 N5 1.503(12) . ?
C59 C60 1.530(14) . ?
C60 C62 1.544(14) . ?
C60 C63 1.553(11) . ?
C64 N5 1.488(12) . ?
C64 C65 1.535(13) . ?
C64 C70 1.540(18) . ?
C65 C66 1.319(19) . ?
C65 N6 1.325(13) . ?
C66 C67 1.41(2) . ?
C67 C68 1.348(18) . ?
C68 C69 1.399(18) . ?
C69 N6 1.325(14) . ?
F1 P3 1.642(9) . ?
F2 P3 1.563(10) . ?
F3 P3 1.558(8) . ?
F4 P3 1.557(9) . ?
F5 P3 1.566(9) . ?
F6 P3 1.508(12) . ?

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
C74 O1 C71 109.1(18) . . ?
C72 C71 O1 98.2(17) . . ?
C73 C72 C71 105.6(19) . . ?
C74 C73 C72 108.9(18) . . ?
O1 C74 C73 113(2) . . ?
C2 C1 C6 117.6(12) . . ?
C2 C1 P1 125.1(10) . . ?
C6 C1 P1 117.4(9) . . ?
C1 C2 C3 119.2(13) . . ?
C4 C3 C2 123.9(14) . . ?
C3 C4 C5 117.1(13) . . ?
C4 C5 C6 121.6(12) . . ?
C5 C6 C1 120.5(13) . . ?
C8 C7 C12 118.4(11) . . ?
C8 C7 P1 124.1(8) . . ?
C12 C7 P1 117.4(10) . . ?
C7 C8 C9 123.3(12) . . ?
C10 C9 C8 117.3(15) . . ?
C9 C10 C11 120.8(13) . . ?
C12 C11 C10 120.2(12) . . ?
C7 C12 C11 119.8(12) . . ?
C18 C13 C14 117.7(10) . . ?
C18 C13 P1 123.5(10) . . ?
C14 C13 P1 118.8(8) . . ?
C15 C14 C13 120.2(10) . . ?
C15 C14 C19 120.9(10) . . ?
C13 C14 C19 118.9(9) . . ?
C16 C15 C14 120.0(12) . . ?
C17 C16 C15 120.1(10) . . ?
C16 C17 C18 120.1(11) . . ?
C13 C18 C17 121.8(13) . . ?
N1 C19 C14 117.0(9) . . ?
N1 C20 N2 115.4(10) . . ?
N1 C20 Au1 121.9(9) . . ?
N2 C20 Au1 122.1(9) . . ?
C26 C21 C22 116.5(9) . . ?
C26 C21 N1 111.3(10) . . ?
C22 C21 N1 105.7(9) . . ?
C26 C21 C25 114.4(10) . . ?
C22 C21 C25 102.6(9) . . ?
N1 C21 C25 105.2(8) . . ?
C21 C22 C23 106.5(8) . . ?
C22 C23 C24 104.0(8) . . ?
N2 C24 C25 107.8(7) . . ?
N2 C24 C23 108.1(8) . . ?
C25 C24 C23 105.0(8) . . ?
C24 C25 C27 109.2(7) . . ?
C24 C25 C28 115.6(7) . . ?
C27 C25 C28 105.7(7) . . ?
C24 C25 C21 99.1(8) . . ?
C27 C25 C21 111.8(7) . . ?
C28 C25 C21 115.5(8) . . ?
N2 C29 C30 109.3(8) . . ?
N2 C29 C35 109.4(8) . . ?
C30 C29 C35 114.7(9) . . ?
C31 C30 N3 124.9(11) . . ?
C31 C30 C29 113.2(10) . . ?
N3 C30 C29 121.9(10) . . ?
C30 C31 C32 118.0(14) . . ?
C31 C32 C33 121.3(13) . . ?
C34 C33 C32 119.7(12) . . ?
C33 C34 N3 118.9(12) . . ?
C41 C36 C37 117.7(12) . . ?
C41 C36 P2 116.7(10) . . ?
C37 C36 P2 125.4(10) . . ?
C38 C37 C36 123.5(13) . . ?
C37 C38 C39 118.1(14) . . ?
C38 C39 C40 119.3(13) . . ?
C41 C40 C39 121.7(14) . . ?
C40 C41 C36 119.5(13) . . ?
C43 C42 C47 116.7(12) . . ?
C43 C42 P2 118.7(10) . . ?
C47 C42 P2 124.6(9) . . ?
C44 C43 C42 121.9(13) . . ?
C45 C44 C43 121.2(11) . . ?
C44 C45 C46 119.1(13) . . ?
C47 C46 C45 120.5(15) . . ?
C46 C47 C42 120.6(13) . . ?
C53 C48 C49 118.6(9) . . ?
C53 C48 P2 122.3(9) . . ?
C49 C48 P2 119.1(7) . . ?
C50 C49 C48 118.0(9) . . ?
C50 C49 C54 122.8(10) . . ?
C48 C49 C54 119.1(8) . . ?
C49 C50 C51 122.4(11) . . ?
C50 C51 C52 120.0(10) . . ?
C53 C52 C51 120.1(11) . . ?
C52 C53 C48 120.9(12) . . ?
N4 C54 C49 115.7(9) . . ?
N5 C55 N4 118.6(9) . . ?
N5 C55 Au1 121.4(8) . . ?
N4 C55 Au1 120.0(8) . . ?
C57 C56 N4 109.8(9) . . ?
C57 C56 C60 104.6(10) . . ?
N4 C56 C60 106.7(9) . . ?
C57 C56 C61 112.6(10) . . ?
N4 C56 C61 110.3(10) . . ?
C60 C56 C61 112.6(9) . . ?
C56 C57 C58 104.6(9) . . ?
C59 C58 C57 104.5(9) . . ?
N5 C59 C60 108.1(8) . . ?
N5 C59 C58 108.5(8) . . ?
C60 C59 C58 104.2(9) . . ?
C59 C60 C56 97.0(8) . . ?
C59 C60 C62 116.5(9) . . ?
C56 C60 C62 115.6(9) . . ?
C59 C60 C63 107.9(8) . . ?
C56 C60 C63 111.5(8) . . ?
C62 C60 C63 107.9(8) . . ?
N5 C64 C65 109.8(7) . . ?
N5 C64 C70 112.0(9) . . ?
C65 C64 C70 114.9(10) . . ?
C66 C65 N6 123.8(12) . . ?
C66 C65 C64 118.5(11) . . ?
N6 C65 C64 117.6(8) . . ?
C65 C66 C67 119.6(17) . . ?
C68 C67 C66 116.9(14) . . ?
C67 C68 C69 120.3(12) . . ?
N6 C69 C68 120.7(11) . . ?
C20 N1 C19 116.9(10) . . ?
C20 N1 C21 124.9(10) . . ?
C19 N1 C21 116.3(9) . . ?
C20 N2 C29 121.3(9) . . ?
C20 N2 C24 121.4(9) . . ?
C29 N2 C24 117.3(7) . . ?
C30 N3 C34 117.1(12) . . ?
C55 N4 C54 118.6(9) . . ?
C55 N4 C56 120.6(10) . . ?
C54 N4 C56 120.5(9) . . ?
C55 N5 C64 122.8(8) . . ?
C55 N5 C59 121.2(9) . . ?
C64 N5 C59 116.0(8) . . ?
C65 N6 C69 118.6(10) . . ?
C1 P1 C13 103.1(5) . . ?
C1 P1 C7 103.8(6) . . ?
C13 P1 C7 100.7(5) . . ?
C42 P2 C48 101.3(5) . . ?
C42 P2 C36 101.7(6) . . ?
C48 P2 C36 102.9(5) . . ?
C20 Au1 C55 175.0(6) . . ?
F6 P3 F4 84.6(7) . . ?
F6 P3 F3 91.4(7) . . ?
F4 P3 F3 92.7(6) . . ?
F6 P3 F2 92.2(8) . . ?
F4 P3 F2 173.3(7) . . ?
F3 P3 F2 93.2(7) . . ?
F6 P3 F5 173.7(7) . . ?
F4 P3 F5 93.3(6) . . ?
F3 P3 F5 94.6(6) . . ?
F2 P3 F5 89.3(7) . . ?
F6 P3 F1 86.8(6) . . ?
F4 P3 F1 85.4(6) . . ?
F3 P3 F1 177.5(6) . . ?
F2 P3 F1 88.7(6) . . ?
F5 P3 F1 87.1(5) . . ?

_refine_diff_density_max         1.289
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.109

_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_cmpd12
_database_code_depnum_ccdc_archive 'CCDC 1486736'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H53 Cl F6 N3 O2 P2 Pt'
_chemical_formula_weight         1050.36

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

_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_H-M_alt        'I 4'
_space_group_name_Hall           'I 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.
;

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

_cell_length_a                   21.4948(3)
_cell_length_b                   21.4948(3)
_cell_length_c                   19.2489(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8893.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10692
_cell_measurement_theta_min      4.0010
_cell_measurement_theta_max      29.2520

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             4216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    3.352
_shelx_estimated_absorpt_T_min   0.381
_shelx_estimated_absorpt_T_max   0.676
_exptl_absorpt_correction_T_min  0.999
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24546
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.578
_diffrn_reflns_theta_max         29.807
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10665
_reflns_number_gt                8565
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_max     0.785
_reflns_Friedel_fraction_full    0.997

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+3.5755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3556 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.013(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10665
_refine_ls_number_parameters     534
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0561
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_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 0.8331(3) 0.1872(3) 0.5784(4) 0.0511(17) Uani 1 1 d . . . . .
H1 H 0.8089 0.2187 0.5976 0.061 Uiso 1 1 calc R U . . .
C2 C 0.8857(3) 0.1669(4) 0.6140(4) 0.0569(19) Uani 1 1 d . . . . .
H2 H 0.8968 0.1847 0.6563 0.068 Uiso 1 1 calc R U . . .
C3 C 0.9205(3) 0.1205(4) 0.5857(4) 0.059(2) Uani 1 1 d . . . . .
H3 H 0.9560 0.1064 0.6084 0.071 Uiso 1 1 calc R U . . .
C4 C 0.9034(3) 0.0952(3) 0.5247(4) 0.0529(18) Uani 1 1 d . . . . .
H4 H 0.9270 0.0632 0.5057 0.063 Uiso 1 1 calc R U . . .
C5 C 0.8505(3) 0.1164(3) 0.4893(3) 0.0393(16) Uani 1 1 d . . . . .
C6 C 0.8292(3) 0.0907(3) 0.4216(4) 0.0452(16) Uani 1 1 d . . . . .
H6 H 0.8541 0.0530 0.4140 0.054 Uiso 1 1 calc R U . . .
C7 C 0.8430(3) 0.1327(4) 0.3605(4) 0.0570(19) Uani 1 1 d . . . . .
H7A H 0.8225 0.1719 0.3670 0.086 Uiso 1 1 calc R U . . .
H7B H 0.8282 0.1136 0.3186 0.086 Uiso 1 1 calc R U . . .
H7C H 0.8871 0.1392 0.3572 0.086 Uiso 1 1 calc R U . . .
C8 C 0.7184(2) 0.1057(2) 0.4493(3) 0.0318(14) Uani 1 1 d . . . . .
C9 C 0.7523(3) 0.0021(3) 0.4105(4) 0.0464(16) Uani 1 1 d . . . . .
H9 H 0.7848 -0.0160 0.3810 0.056 Uiso 1 1 calc R U . . .
C10 C 0.7460(3) -0.0329(3) 0.4802(5) 0.057(2) Uani 1 1 d . . . . .
H10A H 0.7572 -0.0763 0.4749 0.068 Uiso 1 1 calc R U . . .
H10B H 0.7725 -0.0144 0.5154 0.068 Uiso 1 1 calc R U . . .
C11 C 0.6771(3) -0.0264(3) 0.5003(4) 0.059(2) Uani 1 1 d . . . . .
H11A H 0.6572 -0.0668 0.5027 0.071 Uiso 1 1 calc R U . . .
H11B H 0.6728 -0.0059 0.5450 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6484(3) 0.0133(3) 0.4422(4) 0.0465(18) Uani 1 1 d . . . . .
C13 C 0.6879(3) -0.0034(3) 0.3777(4) 0.0476(16) Uani 1 1 d . . . . .
C14 C 0.6779(4) -0.0718(3) 0.3554(5) 0.070(2) Uani 1 1 d . . . . .
H14A H 0.7110 -0.0844 0.3251 0.105 Uiso 1 1 calc R U . . .
H14B H 0.6389 -0.0755 0.3315 0.105 Uiso 1 1 calc R U . . .
H14C H 0.6775 -0.0980 0.3959 0.105 Uiso 1 1 calc R U . . .
C15 C 0.6785(4) 0.0373(4) 0.3148(4) 0.068(2) Uani 1 1 d . . . . .
H15A H 0.6940 0.0783 0.3243 0.102 Uiso 1 1 calc R U . . .
H15B H 0.6349 0.0396 0.3041 0.102 Uiso 1 1 calc R U . . .
H15C H 0.7004 0.0199 0.2759 0.102 Uiso 1 1 calc R U . . .
C16 C 0.5784(3) 0.0049(3) 0.4315(5) 0.066(2) Uani 1 1 d . . . . .
H16A H 0.5572 0.0106 0.4750 0.099 Uiso 1 1 calc R U . . .
H16B H 0.5703 -0.0362 0.4143 0.099 Uiso 1 1 calc R U . . .
H16C H 0.5636 0.0350 0.3986 0.099 Uiso 1 1 calc R U . . .
C17 C 0.6213(3) 0.1117(3) 0.5096(3) 0.0364(14) Uani 1 1 d . . . . .
H17A H 0.6466 0.1393 0.5377 0.044 Uiso 1 1 calc R U . . .
H17B H 0.6041 0.0804 0.5403 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5683(2) 0.1489(2) 0.4800(3) 0.0365(16) Uani 1 1 d . . . . .
C19 C 0.5764(3) 0.1995(3) 0.4359(3) 0.0373(13) Uani 1 1 d . . . . .
C20 C 0.5239(3) 0.2335(3) 0.4142(4) 0.0494(17) Uani 1 1 d . . . . .
H20 H 0.5292 0.2673 0.3846 0.059 Uiso 1 1 calc R U . . .
C21 C 0.4650(3) 0.2179(3) 0.4357(4) 0.057(2) Uani 1 1 d . . . . .
H21 H 0.4307 0.2400 0.4195 0.068 Uiso 1 1 calc R U . . .
C22 C 0.4572(3) 0.1696(3) 0.4813(5) 0.055(2) Uani 1 1 d . . . . .
H22 H 0.4176 0.1598 0.4973 0.067 Uiso 1 1 calc R U . . .
C23 C 0.5077(3) 0.1354(3) 0.5037(4) 0.0494(17) Uani 1 1 d . . . . .
H23 H 0.5017 0.1030 0.5350 0.059 Uiso 1 1 calc R U . . .
C24 C 0.6601(3) 0.2087(3) 0.3166(3) 0.0483(16) Uani 1 1 d . . . . .
C25 C 0.6132(4) 0.1783(3) 0.2802(4) 0.0588(19) Uani 1 1 d . . . . .
C26 C 0.6247(5) 0.1611(4) 0.2110(4) 0.078(3) Uani 1 1 d . . . . .
H26 H 0.5936 0.1409 0.1860 0.093 Uiso 1 1 calc R U . . .
C27 C 0.6797(6) 0.1732(5) 0.1799(5) 0.083(3) Uani 1 1 d . U . . .
H27 H 0.6861 0.1612 0.1341 0.099 Uiso 1 1 calc R U . . .
C28 C 0.7260(5) 0.2029(4) 0.2153(5) 0.081(3) Uani 1 1 d . U . . .
H28 H 0.7640 0.2107 0.1938 0.098 Uiso 1 1 calc R U . . .
C29 C 0.7162(4) 0.2218(4) 0.2842(4) 0.061(2) Uani 1 1 d . . . . .
H29 H 0.7473 0.2430 0.3081 0.073 Uiso 1 1 calc R U . . .
C30 C 0.6397(3) 0.3117(3) 0.4101(4) 0.0441(15) Uani 1 1 d . . . . .
C31 C 0.6342(4) 0.3475(3) 0.3520(5) 0.067(2) Uani 1 1 d . . . . .
H31 H 0.6400 0.3297 0.3084 0.081 Uiso 1 1 calc R U . . .
C32 C 0.6200(4) 0.4106(4) 0.3574(7) 0.090(3) Uani 1 1 d . . . . .
H32 H 0.6157 0.4347 0.3175 0.108 Uiso 1 1 calc R U . . .
C33 C 0.6124(4) 0.4367(4) 0.4208(8) 0.094(4) Uani 1 1 d . . . . .
H33 H 0.6029 0.4788 0.4245 0.113 Uiso 1 1 calc R U . . .
C34 C 0.6185(4) 0.4028(4) 0.4772(9) 0.091(4) Uani 1 1 d . . . . .
H34 H 0.6132 0.4210 0.5206 0.109 Uiso 1 1 calc R U . . .
C35 C 0.6328(3) 0.3393(3) 0.4722(7) 0.067(2) Uani 1 1 d . . . . .
H35 H 0.6377 0.3160 0.5125 0.081 Uiso 1 1 calc R U . . .
N1 N 0.8165(2) 0.1629(2) 0.5177(3) 0.0369(11) Uani 1 1 d . . . . .
N2 N 0.7637(2) 0.0694(2) 0.4248(3) 0.0396(12) Uani 1 1 d . . . . .
N3 N 0.66192(19) 0.08066(18) 0.4598(4) 0.0368(11) Uani 1 1 d . . . . .
P1 P 0.65295(7) 0.22794(7) 0.40830(9) 0.0358(3) Uani 1 1 d . . . . .
Cl1 Cl 0.77649(8) 0.29580(7) 0.48429(11) 0.0610(7) Uani 1 1 d . . . . .
Pt1 Pt 0.73783(2) 0.19490(2) 0.46673(2) 0.03147(6) Uani 1 1 d . . . . .
C37 C 0.5532(12) 0.2501(9) 0.6402(9) 0.178(7) Uani 1 1 d D . . . .
H37A H 0.5435 0.2107 0.6621 0.213 Uiso 1 1 calc R U . . .
H37B H 0.5749 0.2417 0.5970 0.213 Uiso 1 1 calc R U . . .
C36 C 0.5913(9) 0.2854(11) 0.6842(12) 0.199(9) Uani 1 1 d D . . . .
H36A H 0.6321 0.2916 0.6638 0.239 Uiso 1 1 calc R U . . .
H36B H 0.5961 0.2653 0.7290 0.239 Uiso 1 1 calc R U . . .
O1 O 0.5592(12) 0.3427(10) 0.6909(12) 0.327(12) Uani 1 1 d D . . . .
C39 C 0.5010(14) 0.3442(12) 0.6558(16) 0.32(2) Uani 1 1 d D . . . .
H39A H 0.5005 0.3760 0.6201 0.381 Uiso 1 1 calc R U . . .
H39B H 0.4671 0.3516 0.6880 0.381 Uiso 1 1 calc R U . . .
C38 C 0.4970(12) 0.2832(11) 0.6261(12) 0.219(11) Uani 1 1 d D . . . .
H38A H 0.4618 0.2611 0.6458 0.262 Uiso 1 1 calc R U . . .
H38B H 0.4908 0.2864 0.5763 0.262 Uiso 1 1 calc R U . . .
C40 C 0.7590(9) 0.0491(9) 0.6629(8) 0.180(7) Uani 1 1 d D . . . .
H40A H 0.8028 0.0551 0.6529 0.216 Uiso 1 1 calc R U . . .
H40B H 0.7453 0.0103 0.6423 0.216 Uiso 1 1 calc R U . . .
C41 C 0.7478(10) 0.0499(10) 0.7343(8) 0.209(9) Uani 1 1 d D . . . .
H41A H 0.7855 0.0631 0.7579 0.251 Uiso 1 1 calc R U . . .
H41B H 0.7384 0.0080 0.7495 0.251 Uiso 1 1 calc R U . . .
C42 C 0.6982(9) 0.0898(13) 0.7546(9) 0.238(13) Uani 1 1 d D . . . .
H42A H 0.6636 0.0662 0.7732 0.285 Uiso 1 1 calc R U . . .
H42B H 0.7119 0.1198 0.7890 0.285 Uiso 1 1 calc R U . . .
C43 C 0.6819(9) 0.1193(9) 0.6919(10) 0.194(8) Uani 1 1 d D . . . .
H43A H 0.6846 0.1641 0.6972 0.233 Uiso 1 1 calc R U . . .
H43B H 0.6395 0.1087 0.6794 0.233 Uiso 1 1 calc R U . . .
O2 O 0.7238(6) 0.0990(8) 0.6387(6) 0.218(7) Uani 1 1 d D . . . .
F1 F 0.0000 0.0000 0.6358(5) 0.062(2) Uani 1 4 d S T P . .
F2 F -0.0021(3) -0.0738(2) 0.7189(3) 0.0854(16) Uani 1 1 d . . . . .
F3 F 0.0000 0.0000 0.8024(5) 0.073(2) Uani 1 4 d S T P . .
P2 P 0.0000 0.0000 0.3452(3) 0.0559(10) Uani 1 4 d S T P . .
F4 F -0.0105(3) 0.0722(2) 0.3472(4) 0.117(2) Uani 1 1 d . . . . .
F5 F 0.0000 0.0000 0.2662(7) 0.149(6) Uani 1 4 d S T P . .
F6 F 0.0000 0.0000 0.4260(7) 0.155(6) Uani 1 4 d S T P . .
P3 P 0.0000 0.0000 0.7196(2) 0.0506(9) Uani 1 4 d S T P . .
F7 F 0.5102(4) 0.0510(4) 0.2381(5) 0.151(3) Uani 1 1 d . . . . .
F8 F 0.5714(3) -0.0118(5) 0.1802(4) 0.142(3) Uani 1 1 d . . . . .
F9 F 0.5070(4) 0.0506(4) 0.1235(4) 0.146(3) Uani 1 1 d . . . . .
P4 P 0.5000 0.0000 0.18091(17) 0.0724(9) Uani 1 2 d S T 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
C1 N1 1.329(8) . ?
C1 C2 1.392(10) . ?
C2 C3 1.361(11) . ?
C3 C4 1.345(11) . ?
C4 C5 1.402(8) . ?
C5 N1 1.353(8) . ?
C5 C6 1.488(9) . ?
C6 N2 1.481(8) . ?
C6 C7 1.512(9) . ?
C8 N2 1.333(7) . ?
C8 N3 1.344(6) . ?
C8 Pt1 1.991(5) . ?
C9 N2 1.494(8) . ?
C9 C13 1.527(9) . ?
C9 C10 1.544(11) . ?
C10 C11 1.537(10) . ?
C11 C12 1.536(9) . ?
C12 N3 1.515(7) . ?
C12 C16 1.529(9) . ?
C12 C13 1.548(10) . ?
C13 C15 1.508(10) . ?
C13 C14 1.546(9) . ?
C17 N3 1.458(8) . ?
C17 C18 1.502(8) . ?
C18 C19 1.391(8) . ?
C18 C23 1.411(8) . ?
C19 C20 1.408(8) . ?
C19 P1 1.834(6) . ?
C20 C21 1.374(9) . ?
C21 C22 1.369(10) . ?
C22 C23 1.380(9) . ?
C24 C29 1.388(10) . ?
C24 C25 1.390(10) . ?
C24 P1 1.819(7) . ?
C25 C26 1.405(11) . ?
C26 C27 1.352(13) . ?
C27 C28 1.365(14) . ?
C28 C29 1.403(12) . ?
C30 C35 1.343(13) . ?
C30 C31 1.361(10) . ?
C30 P1 1.824(6) . ?
C31 C32 1.395(12) . ?
C32 C33 1.353(15) . ?
C33 C34 1.313(17) . ?
C34 C35 1.403(10) . ?
N1 Pt1 2.072(5) . ?
P1 Pt1 2.2579(15) . ?
Cl1 Pt1 2.3472(15) . ?
C37 C36 1.402(12) . ?
C37 C38 1.428(12) . ?
C36 O1 1.417(12) . ?
O1 C39 1.423(12) . ?
C39 C38 1.432(12) . ?
C40 O2 1.392(11) . ?
C40 C41 1.395(12) . ?
C41 C42 1.422(12) . ?
C42 C43 1.408(12) . ?
C43 O2 1.432(11) . ?
F1 P3 1.613(10) . ?
F2 P3 1.586(4) . ?
F3 P3 1.595(10) . ?
P2 F5 1.521(14) . ?
P2 F6 1.555(14) . ?
P2 F4 1.568(5) . ?
P2 F4 1.568(5) 4 ?
P2 F4 1.568(5) 3 ?
P2 F4 1.568(5) 2 ?
P3 F2 1.586(4) 4 ?
P3 F2 1.586(4) 3 ?
P3 F2 1.586(4) 2 ?
F7 P4 1.570(8) . ?
F8 P4 1.555(7) . ?
F9 P4 1.558(6) . ?
P4 F8 1.555(7) 2_655 ?
P4 F9 1.558(6) 2_655 ?
P4 F7 1.570(8) 2_655 ?

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 C2 121.9(7) . . ?
C3 C2 C1 118.6(7) . . ?
C4 C3 C2 119.7(7) . . ?
C3 C4 C5 121.0(7) . . ?
N1 C5 C4 118.8(6) . . ?
N1 C5 C6 117.6(5) . . ?
C4 C5 C6 123.6(6) . . ?
N2 C6 C5 111.7(5) . . ?
N2 C6 C7 113.8(6) . . ?
C5 C6 C7 113.5(5) . . ?
N2 C8 N3 118.6(5) . . ?
N2 C8 Pt1 118.0(4) . . ?
N3 C8 Pt1 123.3(4) . . ?
N2 C9 C13 107.4(5) . . ?
N2 C9 C10 109.1(6) . . ?
C13 C9 C10 104.0(5) . . ?
C11 C10 C9 105.0(6) . . ?
C12 C11 C10 104.8(6) . . ?
N3 C12 C16 109.4(5) . . ?
N3 C12 C11 106.9(6) . . ?
C16 C12 C11 115.3(6) . . ?
N3 C12 C13 107.3(5) . . ?
C16 C12 C13 113.8(6) . . ?
C11 C12 C13 103.5(5) . . ?
C15 C13 C9 114.2(6) . . ?
C15 C13 C14 108.1(6) . . ?
C9 C13 C14 108.3(5) . . ?
C15 C13 C12 115.8(6) . . ?
C9 C13 C12 98.5(5) . . ?
C14 C13 C12 111.5(6) . . ?
N3 C17 C18 116.7(5) . . ?
C19 C18 C23 118.2(5) . . ?
C19 C18 C17 123.6(5) . . ?
C23 C18 C17 118.0(5) . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 P1 123.3(4) . . ?
C20 C19 P1 117.4(5) . . ?
C21 C20 C19 121.5(6) . . ?
C22 C21 C20 119.4(6) . . ?
C21 C22 C23 120.5(6) . . ?
C22 C23 C18 121.1(6) . . ?
C29 C24 C25 120.0(7) . . ?
C29 C24 P1 117.6(6) . . ?
C25 C24 P1 122.3(6) . . ?
C24 C25 C26 118.3(8) . . ?
C27 C26 C25 121.6(9) . . ?
C26 C27 C28 120.5(9) . . ?
C27 C28 C29 119.9(9) . . ?
C24 C29 C28 119.8(8) . . ?
C35 C30 C31 118.2(7) . . ?
C35 C30 P1 118.0(5) . . ?
C31 C30 P1 123.7(6) . . ?
C30 C31 C32 120.5(9) . . ?
C33 C32 C31 119.7(10) . . ?
C34 C33 C32 120.3(9) . . ?
C33 C34 C35 120.3(13) . . ?
C30 C35 C34 120.9(12) . . ?
C1 N1 C5 120.0(5) . . ?
C1 N1 Pt1 120.4(5) . . ?
C5 N1 Pt1 119.7(4) . . ?
C8 N2 C6 121.9(5) . . ?
C8 N2 C9 120.8(5) . . ?
C6 N2 C9 116.5(5) . . ?
C8 N3 C17 117.2(5) . . ?
C8 N3 C12 121.5(5) . . ?
C17 N3 C12 118.0(5) . . ?
C24 P1 C30 104.9(3) . . ?
C24 P1 C19 106.3(3) . . ?
C30 P1 C19 100.6(3) . . ?
C24 P1 Pt1 110.1(2) . . ?
C30 P1 Pt1 115.3(2) . . ?
C19 P1 Pt1 118.4(2) . . ?
C8 Pt1 N1 86.1(2) . . ?
C8 Pt1 P1 92.84(16) . . ?
N1 Pt1 P1 178.21(15) . . ?
C8 Pt1 Cl1 171.30(16) . . ?
N1 Pt1 Cl1 87.12(14) . . ?
P1 Pt1 Cl1 93.85(6) . . ?
C36 C37 C38 110.0(16) . . ?
C37 C36 O1 103.8(15) . . ?
C36 O1 C39 113.9(16) . . ?
O1 C39 C38 102.8(16) . . ?
C37 C38 C39 109.2(17) . . ?
O2 C40 C41 103.1(12) . . ?
C40 C41 C42 114.0(15) . . ?
C43 C42 C41 102.8(14) . . ?
C42 C43 O2 108.7(13) . . ?
C40 O2 C43 109.7(11) . . ?
F5 P2 F6 180.0 . . ?
F5 P2 F4 91.4(3) . . ?
F6 P2 F4 88.6(3) . . ?
F5 P2 F4 91.4(3) . 4 ?
F6 P2 F4 88.6(3) . 4 ?
F4 P2 F4 89.966(17) . 4 ?
F5 P2 F4 91.4(3) . 3 ?
F6 P2 F4 88.6(3) . 3 ?
F4 P2 F4 89.965(17) . 3 ?
F4 P2 F4 177.2(7) 4 3 ?
F5 P2 F4 91.4(3) . 2 ?
F6 P2 F4 88.6(3) . 2 ?
F4 P2 F4 177.2(7) . 2 ?
F4 P2 F4 89.966(17) 4 2 ?
F4 P2 F4 89.966(17) 3 2 ?
F2 P3 F2 89.995(5) . 4 ?
F2 P3 F2 89.997(5) . 3 ?
F2 P3 F2 179.0(5) 4 3 ?
F2 P3 F2 179.0(5) . 2 ?
F2 P3 F2 89.996(5) 4 2 ?
F2 P3 F2 89.996(5) 3 2 ?
F2 P3 F3 90.5(2) . . ?
F2 P3 F3 90.5(2) 4 . ?
F2 P3 F3 90.5(2) 3 . ?
F2 P3 F3 90.5(2) 2 . ?
F2 P3 F1 89.5(2) . . ?
F2 P3 F1 89.5(2) 4 . ?
F2 P3 F1 89.5(2) 3 . ?
F2 P3 F1 89.5(2) 2 . ?
F3 P3 F1 180.0 . . ?
F8 P4 F8 179.1(7) 2_655 . ?
F8 P4 F9 90.8(5) 2_655 2_655 ?
F8 P4 F9 88.6(5) . 2_655 ?
F8 P4 F9 88.6(5) 2_655 . ?
F8 P4 F9 90.8(5) . . ?
F9 P4 F9 89.6(7) 2_655 . ?
F8 P4 F7 89.0(5) 2_655 2_655 ?
F8 P4 F7 91.7(5) . 2_655 ?
F9 P4 F7 89.8(5) 2_655 2_655 ?
F9 P4 F7 177.5(5) . 2_655 ?
F8 P4 F7 91.7(5) 2_655 . ?
F8 P4 F7 89.0(5) . . ?
F9 P4 F7 177.4(5) 2_655 . ?
F9 P4 F7 89.8(5) . . ?
F7 P4 F7 90.9(7) 2_655 . ?

_refine_diff_density_max         0.855
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.083

_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_cmpd10
_database_code_depnum_ccdc_archive 'CCDC 1486737'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H38 Cl N3 Ni P, F6 P'
_chemical_formula_sum            'C35 H38 Cl F6 N3 Ni P2'
_chemical_formula_weight         770.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   10.9383(3)
_cell_length_b                   19.4448(3)
_cell_length_c                   17.0362(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.045(3)
_cell_angle_gamma                90
_cell_volume                     3445.25(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18071
_cell_measurement_theta_min      1.9870
_cell_measurement_theta_max      29.4620

_exptl_crystal_description       leaf
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.82472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Rigaku HG Saturn724+'
_diffrn_detector_area_resol_mean 14.286
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    '0.1 mm Confocal mirrors, HF Varimax'
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source_target            Mo
_diffrn_source_type              'FR-E+ SuperBright rotating anode'
_diffrn_reflns_number            32767
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.636
_diffrn_reflns_theta_max         29.615
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.694
_diffrn_reflns_point_group_measured_fraction_full 0.822
_reflns_number_total             13427
_reflns_number_gt                11096
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.486
_reflns_Friedel_fraction_max     0.466
_reflns_Friedel_fraction_full    0.632

_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       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1005P)²+3.8260P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3247 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13427
_refine_ls_number_parameters     840
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1694
_refine_ls_wR_factor_gt          0.1573
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.022
_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 0.3663(6) 0.5878(3) 0.0834(4) 0.0282(13) Uani 1 1 d . . . . .
C2 C 0.3650(6) 0.6512(3) 0.0439(4) 0.0312(14) Uani 1 1 d . . . . .
H2 H 0.3189 0.6877 0.0558 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4316(7) 0.6603(4) -0.0128(4) 0.0373(16) Uani 1 1 d . . . . .
H3 H 0.4298 0.7025 -0.0388 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5014(7) 0.6054(4) -0.0303(4) 0.0392(16) Uani 1 1 d . . . . .
H4 H 0.5485 0.6113 -0.0668 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4998(7) 0.5420(4) 0.0072(4) 0.0372(16) Uani 1 1 d . . . . .
H5 H 0.5434 0.5050 -0.0064 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4352(6) 0.5330(4) 0.0638(4) 0.0309(14) Uani 1 1 d . . . . .
H6 H 0.4371 0.4905 0.0893 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4025(6) 0.6183(3) 0.2545(4) 0.0321(14) Uani 1 1 d . . . . .
C8 C 0.5021(7) 0.6608(4) 0.2516(5) 0.0433(18) Uani 1 1 d . . . . .
H8 H 0.5159 0.6704 0.2015 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5819(8) 0.6891(4) 0.3249(5) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.6498 0.7173 0.3234 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5622(8) 0.6762(4) 0.3976(5) 0.049(2) Uani 1 1 d . . . . .
H10 H 0.6147 0.6968 0.4455 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4662(7) 0.6335(4) 0.4015(4) 0.0439(18) Uani 1 1 d . . . . .
H11 H 0.4552 0.6237 0.4523 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3847(7) 0.6046(4) 0.3303(4) 0.0408(17) Uani 1 1 d . . . . .
H12 H 0.3180 0.5759 0.3332 0.049 Uiso 1 1 calc R U . . .
C13 C 0.2839(6) 0.4912(3) 0.1885(4) 0.0293(13) Uani 1 1 d . . . . .
C14 C 0.4018(6) 0.4600(4) 0.2305(4) 0.0324(14) Uani 1 1 d . . . . .
H14 H 0.4778 0.4850 0.2418 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4049(7) 0.3917(4) 0.2553(4) 0.0365(15) Uani 1 1 d . . . . .
H15 H 0.4835 0.3701 0.2794 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2940(7) 0.3564(4) 0.2447(4) 0.0390(16) Uani 1 1 d . . . . .
H16 H 0.2966 0.3120 0.2657 0.047 Uiso 1 1 calc R U . . .
C17 C 0.1748(7) 0.3867(4) 0.2018(4) 0.0367(15) Uani 1 1 d . . . . .
H17 H 0.0992 0.3617 0.1932 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1693(6) 0.4541(3) 0.1721(4) 0.0297(13) Uani 1 1 d . . . . .
C19 C 0.0412(6) 0.4839(4) 0.1252(4) 0.0314(14) Uani 1 1 d . . . . .
H19A H -0.0248 0.4496 0.1213 0.038 Uiso 1 1 calc R U . . .
H19B H 0.0235 0.5227 0.1557 0.038 Uiso 1 1 calc R U . . .
C20 C -0.0422(7) 0.3877(4) -0.0115(4) 0.0380(16) Uani 1 1 d . . . . .
H20A H 0.0230 0.3674 0.0339 0.057 Uiso 1 1 calc R U . . .
H20B H -0.0586 0.3583 -0.0590 0.057 Uiso 1 1 calc R U . . .
H20C H -0.1197 0.3932 0.0030 0.057 Uiso 1 1 calc R U . . .
C21 C 0.0036(6) 0.4581(3) -0.0315(4) 0.0308(13) Uani 1 1 d . . . . .
C22 C 0.1253(6) 0.4529(3) -0.0592(4) 0.0325(14) Uani 1 1 d . . . . .
H22A H 0.1261 0.4099 -0.0879 0.039 Uiso 1 1 calc R U . . .
H22B H 0.2024 0.4555 -0.0119 0.039 Uiso 1 1 calc R U . . .
C23 C 0.1174(7) 0.5151(4) -0.1178(4) 0.0357(15) Uani 1 1 d . . . . .
H23A H 0.1927 0.5443 -0.0976 0.043 Uiso 1 1 calc R U . . .
H23B H 0.1109 0.4997 -0.1731 0.043 Uiso 1 1 calc R U . . .
C24 C -0.0052(7) 0.5541(3) -0.1173(4) 0.0343(14) Uani 1 1 d . . . . .
H24 H -0.0435 0.5798 -0.1684 0.041 Uiso 1 1 calc R U . . .
C25 C -0.0949(6) 0.4966(4) -0.1046(4) 0.0333(14) Uani 1 1 d . . . . .
C26 C -0.2127(6) 0.5230(4) -0.0865(5) 0.0443(18) Uani 1 1 d . . . . .
H26A H -0.2549 0.5565 -0.1274 0.066 Uiso 1 1 calc R U . . .
H26B H -0.1880 0.5439 -0.0329 0.066 Uiso 1 1 calc R U . . .
H26C H -0.2704 0.4855 -0.0879 0.066 Uiso 1 1 calc R U . . .
C27 C -0.1369(7) 0.4523(4) -0.1821(4) 0.0417(17) Uani 1 1 d . . . . .
H27A H -0.1876 0.4144 -0.1734 0.063 Uiso 1 1 calc R U . . .
H27B H -0.0623 0.4350 -0.1939 0.063 Uiso 1 1 calc R U . . .
H27C H -0.1871 0.4795 -0.2277 0.063 Uiso 1 1 calc R U . . .
C28 C 0.0509(6) 0.5743(3) 0.0315(4) 0.0292(13) Uani 1 1 d . . . . .
C29 C 0.0203(7) 0.7039(4) -0.1329(4) 0.0406(16) Uani 1 1 d . . . . .
H29A H 0.0915 0.6863 -0.1485 0.061 Uiso 1 1 calc R U . . .
H29B H 0.0239 0.7532 -0.1316 0.061 Uiso 1 1 calc R U . . .
H29C H -0.0588 0.6893 -0.1724 0.061 Uiso 1 1 calc R U . . .
C30 C 0.0274(7) 0.6772(4) -0.0488(4) 0.0341(15) Uani 1 1 d . . . . .
H30 H 0.1087 0.6938 -0.0106 0.041 Uiso 1 1 calc R U . . .
C31 C -0.0794(7) 0.7019(3) -0.0152(4) 0.0341(14) Uani 1 1 d . . . . .
C32 C -0.1890(7) 0.7368(4) -0.0594(5) 0.0401(16) Uani 1 1 d . . . . .
H32 H -0.2040 0.7468 -0.1149 0.048 Uiso 1 1 calc R U . . .
C33 C -0.2757(7) 0.7565(4) -0.0198(5) 0.0465(19) Uani 1 1 d . . . . .
H33 H -0.3512 0.7789 -0.0490 0.056 Uiso 1 1 calc R U . . .
C34 C -0.2502(7) 0.7429(5) 0.0640(5) 0.0490(19) Uani 1 1 d . . . . .
H34 H -0.3060 0.7579 0.0920 0.059 Uiso 1 1 calc R U . . .
C35 C -0.1399(7) 0.7067(4) 0.1046(5) 0.0438(18) Uani 1 1 d . . . . .
H35 H -0.1235 0.6959 0.1601 0.053 Uiso 1 1 calc R U . . .
C36 C 1.3819(7) 0.3929(3) 0.7422(4) 0.0344(15) Uani 1 1 d . . . . .
C37 C 1.3546(8) 0.4037(4) 0.8150(5) 0.0436(17) Uani 1 1 d . . . . .
H37 H 1.2799 0.4269 0.8143 0.052 Uiso 1 1 calc R U . . .
C38 C 1.4378(9) 0.3802(4) 0.8897(4) 0.049(2) Uani 1 1 d . . . . .
H38 H 1.4193 0.3884 0.9386 0.059 Uiso 1 1 calc R U . . .
C39 C 1.5465(9) 0.3450(4) 0.8913(5) 0.051(2) Uani 1 1 d . . . . .
H39 H 1.6023 0.3296 0.9412 0.061 Uiso 1 1 calc R U . . .
C40 C 1.5735(8) 0.3325(4) 0.8184(5) 0.0443(18) Uani 1 1 d . . . . .
H40 H 1.6466 0.3077 0.8193 0.053 Uiso 1 1 calc R U . . .
C41 C 1.4920(6) 0.3567(4) 0.7440(4) 0.0367(15) Uani 1 1 d . . . . .
H41 H 1.5112 0.3486 0.6953 0.044 Uiso 1 1 calc R U . . .
C42 C 1.3612(6) 0.4237(4) 0.5738(4) 0.0291(13) Uani 1 1 d . . . . .
C43 C 1.4264(6) 0.4786(4) 0.5554(4) 0.0339(15) Uani 1 1 d . . . . .
H43 H 1.4193 0.5219 0.5766 0.041 Uiso 1 1 calc R U . . .
C44 C 1.5040(7) 0.4688(4) 0.5040(4) 0.0389(16) Uani 1 1 d . . . . .
H44 H 1.5495 0.5057 0.4920 0.047 Uiso 1 1 calc R U . . .
C45 C 1.5127(7) 0.4057(5) 0.4718(4) 0.0441(18) Uani 1 1 d . . . . .
H45 H 1.5645 0.3995 0.4382 0.053 Uiso 1 1 calc R U . . .
C46 C 1.4446(7) 0.3503(4) 0.4888(5) 0.0438(17) Uani 1 1 d . . . . .
H46 H 1.4493 0.3074 0.4658 0.053 Uiso 1 1 calc R U . . .
C47 C 1.3694(6) 0.3597(4) 0.5403(4) 0.0347(15) Uani 1 1 d . . . . .
H47 H 1.3242 0.3228 0.5524 0.042 Uiso 1 1 calc R U . . .
C48 C 1.2638(7) 0.5178(3) 0.6769(4) 0.0305(14) Uani 1 1 d . . . . .
C49 C 1.3790(7) 0.5501(4) 0.7182(4) 0.0338(14) Uani 1 1 d . . . . .
H49 H 1.4561 0.5270 0.7251 0.041 Uiso 1 1 calc R U . . .
C50 C 1.3813(7) 0.6159(4) 0.7493(4) 0.0373(16) Uani 1 1 d . . . . .
H50 H 1.4596 0.6372 0.7750 0.045 Uiso 1 1 calc R U . . .
C51 C 1.2673(7) 0.6502(4) 0.7424(4) 0.0357(15) Uani 1 1 d . . . . .
H51 H 1.2679 0.6937 0.7651 0.043 Uiso 1 1 calc R U . . .
C52 C 1.1518(7) 0.6177(4) 0.7007(4) 0.0342(15) Uani 1 1 d . . . . .
H52 H 1.0749 0.6404 0.6959 0.041 Uiso 1 1 calc R U . . .
C53 C 1.1474(6) 0.5527(3) 0.6660(4) 0.0277(13) Uani 1 1 d . . . . .
C54 C 1.0185(6) 0.5203(3) 0.6205(4) 0.0295(13) Uani 1 1 d . . . . .
H54A H 1.0089 0.4780 0.6482 0.035 Uiso 1 1 calc R U . . .
H54B H 0.9501 0.5513 0.6228 0.035 Uiso 1 1 calc R U . . .
C55 C 0.9705(8) 0.6293(4) 0.4995(4) 0.0429(18) Uani 1 1 d . . . . .
H55A H 0.9274 0.6614 0.4572 0.064 Uiso 1 1 calc R U . . .
H55B H 0.9427 0.6362 0.5472 0.064 Uiso 1 1 calc R U . . .
H55C H 1.0617 0.6363 0.5143 0.064 Uiso 1 1 calc R U . . .
C56 C 0.9383(6) 0.5565(4) 0.4678(4) 0.0328(14) Uani 1 1 d . . . . .
C57 C 0.7935(7) 0.5395(4) 0.4394(4) 0.0410(16) Uani 1 1 d . . . . .
H57A H 0.7672 0.5220 0.4851 0.049 Uiso 1 1 calc R U . . .
H57B H 0.7429 0.5800 0.4172 0.049 Uiso 1 1 calc R U . . .
C58 C 0.7762(7) 0.4843(4) 0.3723(5) 0.0427(17) Uani 1 1 d . . . . .
H58A H 0.7394 0.4427 0.3870 0.051 Uiso 1 1 calc R U . . .
H58B H 0.7205 0.5008 0.3196 0.051 Uiso 1 1 calc R U . . .
C59 C 0.9114(6) 0.4708(3) 0.3683(4) 0.0309(13) Uani 1 1 d . . . . .
H59 H 0.9107 0.4544 0.3137 0.037 Uiso 1 1 calc R U . . .
C60 C 0.9809(7) 0.5395(4) 0.3903(4) 0.0342(14) Uani 1 1 d . . . . .
C61 C 0.9238(8) 0.5912(4) 0.3202(4) 0.0458(18) Uani 1 1 d . . . . .
H61A H 0.8325 0.5942 0.3098 0.069 Uiso 1 1 calc R U . . .
H61B H 0.9619 0.6356 0.3361 0.069 Uiso 1 1 calc R U . . .
H61C H 0.9413 0.5761 0.2711 0.069 Uiso 1 1 calc R U . . .
C62 C 1.1239(7) 0.5350(4) 0.4064(5) 0.0400(16) Uani 1 1 d . . . . .
H62A H 1.1613 0.5798 0.4199 0.060 Uiso 1 1 calc R U . . .
H62B H 1.1604 0.5042 0.4517 0.060 Uiso 1 1 calc R U . . .
H62C H 1.1412 0.5180 0.3580 0.060 Uiso 1 1 calc R U . . .
C63 C 1.0170(6) 0.4390(4) 0.5138(4) 0.0296(13) Uani 1 1 d . . . . .
C64 C 1.0704(8) 0.3081(4) 0.4098(6) 0.0494(19) Uani 1 1 d . . . . .
H64A H 1.1085 0.3304 0.3729 0.074 Uiso 1 1 calc R U . . .
H64B H 1.0470 0.2619 0.3913 0.074 Uiso 1 1 calc R U . . .
H64C H 1.1311 0.3071 0.4643 0.074 Uiso 1 1 calc R U . . .
C65 C 0.9520(7) 0.3471(4) 0.4114(4) 0.0386(16) Uani 1 1 d . . . . .
H65 H 0.8934 0.3467 0.3547 0.046 Uiso 1 1 calc R U . . .
C66 C 0.8804(7) 0.3132(3) 0.4642(5) 0.0393(16) Uani 1 1 d . . . . .
C67 C 0.7691(8) 0.2737(4) 0.4285(5) 0.0458(18) Uani 1 1 d . . . . .
H67 H 0.7382 0.2680 0.3715 0.055 Uiso 1 1 calc R U . . .
C68 C 0.7065(8) 0.2437(4) 0.4779(5) 0.0468(19) Uani 1 1 d . . . . .
H68 H 0.6337 0.2168 0.4553 0.056 Uiso 1 1 calc R U . . .
C69 C 0.7537(8) 0.2542(5) 0.5614(6) 0.054(2) Uani 1 1 d . . . . .
H69 H 0.7116 0.2347 0.5957 0.064 Uiso 1 1 calc R U . . .
C70 C 0.8612(8) 0.2928(4) 0.5950(5) 0.0458(18) Uani 1 1 d . . . . .
H70 H 0.8907 0.2998 0.6518 0.055 Uiso 1 1 calc R U . . .
N1 N 0.0336(5) 0.5070(3) 0.0404(3) 0.0269(11) Uani 1 1 d . . . . .
N2 N 0.0304(5) 0.5996(3) -0.0428(3) 0.0285(11) Uani 1 1 d . . . . .
N3 N -0.0553(6) 0.6864(3) 0.0656(4) 0.0351(13) Uani 1 1 d . . . . .
N4 N 1.0047(5) 0.5050(3) 0.5330(3) 0.0269(11) Uani 1 1 d . . . . .
N5 N 0.9760(5) 0.4210(3) 0.4351(3) 0.0329(12) Uani 1 1 d . . . . .
N6 N 0.9260(6) 0.3210(3) 0.5464(4) 0.0366(13) Uani 1 1 d . . . . .
F1 F 0.6796(5) 0.4326(3) 0.1927(3) 0.0616(14) Uani 1 1 d . . . . .
F2 F 0.6829(5) 0.3203(3) 0.2205(4) 0.083(2) Uani 1 1 d . . . . .
F3 F 0.7211(5) 0.2993(3) 0.0977(4) 0.0744(18) Uani 1 1 d . . . . .
F4 F 0.7192(4) 0.4117(3) 0.0746(3) 0.0544(12) Uani 1 1 d . . . . .
F5 F 0.5493(4) 0.3627(3) 0.0988(3) 0.0525(12) Uani 1 1 d . . . . .
F6 F 0.8528(4) 0.3667(3) 0.1928(3) 0.0500(11) Uani 1 1 d . . . . .
F7 F 0.5399(5) 0.6486(3) 0.6180(3) 0.0665(6) Uani 1 1 d . . . . .
F8 F 0.6990(5) 0.6067(3) 0.5766(3) 0.0665(6) Uani 1 1 d . . . . .
F9 F 0.8417(5) 0.6320(3) 0.6967(3) 0.0665(6) Uani 1 1 d . . . . .
F10 F 0.6855(5) 0.6779(3) 0.7419(3) 0.0665(6) Uani 1 1 d . . . . .
F11 F 0.7079(5) 0.7154(3) 0.6208(3) 0.0665(6) Uani 1 1 d . . . . .
F12 F 0.6703(5) 0.5718(3) 0.6960(3) 0.0665(6) Uani 1 1 d . . . . .
P1 P 0.28630(15) 0.58263(8) 0.16157(10) 0.0271(3) Uani 1 1 d . . . . .
P2 P 1.26911(16) 0.42759(9) 0.64667(10) 0.0290(3) Uani 1 1 d . . . . .
P3 P 0.69994(15) 0.36432(9) 0.14659(10) 0.0313(4) Uani 1 1 d . . . . .
P4 P 0.69154(16) 0.64390(10) 0.65835(10) 0.0321(4) Uani 1 1 d . . . . .
Ni1 Ni 0.10142(8) 0.63713(4) 0.12011(5) 0.0314(2) Uani 1 1 d . . . . .
Ni2 Ni 1.08435(8) 0.37132(4) 0.59587(5) 0.0321(2) Uani 1 1 d . . . . .
Cl1 Cl 0.1573(2) 0.71611(12) 0.21701(13) 0.0557(5) Uani 1 1 d . . . . .
Cl2 Cl 1.1495(2) 0.28969(12) 0.68700(19) 0.0712(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.402(9) . ?
C1 C6 1.405(9) . ?
C1 P1 1.809(7) . ?
C2 C3 1.389(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.381(10) . ?
C7 C12 1.390(10) . ?
C7 P1 1.832(7) . ?
C8 C9 1.396(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.344(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.357(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.398(9) . ?
C13 C14 1.404(9) . ?
C13 P1 1.838(7) . ?
C14 C15 1.391(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.356(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.412(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.399(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.498(9) . ?
C19 N1 1.491(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.532(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N1 1.505(8) . ?
C21 C22 1.547(9) . ?
C21 C25 1.562(8) . ?
C22 C23 1.555(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.542(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N2 1.497(8) . ?
C24 C25 1.546(9) . ?
C24 H24 0.9800 . ?
C25 C26 1.505(10) . ?
C25 C27 1.523(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N2 1.310(8) . ?
C28 N1 1.338(8) . ?
C28 Ni1 1.887(7) . ?
C29 C30 1.504(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N2 1.510(8) . ?
C30 C31 1.530(10) . ?
C30 H30 0.9800 . ?
C31 N3 1.352(9) . ?
C31 C32 1.380(10) . ?
C32 C33 1.378(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.392(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(11) . ?
C34 H34 0.9300 . ?
C35 N3 1.355(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(10) . ?
C36 C41 1.386(10) . ?
C36 P2 1.839(7) . ?
C37 C38 1.392(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.364(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.384(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.386(10) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.373(10) . ?
C42 C47 1.383(9) . ?
C42 P2 1.826(7) . ?
C43 C44 1.409(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.360(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.389(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.389(10) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.390(9) . ?
C48 C53 1.404(10) . ?
C48 P2 1.834(7) . ?
C49 C50 1.381(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.387(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.394(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.390(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.520(9) . ?
C54 N4 1.482(8) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.516(10) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 N4 1.505(8) . ?
C56 C57 1.543(10) . ?
C56 C60 1.566(9) . ?
C57 C58 1.537(10) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.525(9) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 N5 1.495(9) . ?
C59 C60 1.525(9) . ?
C59 H59 0.9800 . ?
C60 C62 1.504(10) . ?
C60 C61 1.538(10) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 N5 1.324(8) . ?
C63 N4 1.340(8) . ?
C63 Ni2 1.895(7) . ?
C64 C65 1.508(11) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 N5 1.493(8) . ?
C65 C66 1.514(10) . ?
C65 H65 0.9800 . ?
C66 N6 1.341(10) . ?
C66 C67 1.409(10) . ?
C67 C68 1.369(11) . ?
C67 H67 0.9300 . ?
C68 C69 1.371(12) . ?
C68 H68 0.9300 . ?
C69 C70 1.362(11) . ?
C69 H69 0.9300 . ?
C70 N6 1.362(10) . ?
C70 H70 0.9300 . ?
N3 Ni1 1.932(6) . ?
N6 Ni2 1.940(6) . ?
F1 P3 1.593(5) . ?
F2 P3 1.580(5) . ?
F3 P3 1.570(5) . ?
F4 P3 1.599(5) . ?
F5 P3 1.597(4) . ?
F6 P3 1.613(4) . ?
F7 P4 1.590(6) . ?
F8 P4 1.594(5) . ?
F9 P4 1.586(5) . ?
F10 P4 1.589(6) . ?
F11 P4 1.564(6) . ?
F12 P4 1.589(6) . ?
P1 Ni1 2.1970(18) . ?
P2 Ni2 2.2242(18) . ?
Ni1 Cl1 2.198(2) . ?
Ni2 Cl2 2.180(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.7(6) . . ?
C2 C1 P1 117.9(5) . . ?
C6 C1 P1 123.4(5) . . ?
C3 C2 C1 121.1(6) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.4(6) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.6(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 121.2(7) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 120.1(7) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 119.2(7) . . ?
C8 C7 P1 122.6(5) . . ?
C12 C7 P1 118.1(5) . . ?
C7 C8 C9 119.0(8) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 121.1(8) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.5(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 119.9(7) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C18 C13 C14 120.2(6) . . ?
C18 C13 P1 122.1(5) . . ?
C14 C13 P1 117.6(5) . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.5(7) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.1(6) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.5(7) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C13 C18 C17 118.5(6) . . ?
C13 C18 C19 122.7(6) . . ?
C17 C18 C19 118.9(6) . . ?
N1 C19 C18 113.4(5) . . ?
N1 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
N1 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C20 112.8(5) . . ?
N1 C21 C22 107.4(5) . . ?
C20 C21 C22 112.4(5) . . ?
N1 C21 C25 105.6(5) . . ?
C20 C21 C25 114.4(5) . . ?
C22 C21 C25 103.6(5) . . ?
C21 C22 C23 105.3(5) . . ?
C21 C22 H22A 110.7 . . ?
C23 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
C23 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
C24 C23 C22 104.7(5) . . ?
C24 C23 H23A 110.8 . . ?
C22 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
N2 C24 C23 107.3(5) . . ?
N2 C24 C25 108.6(5) . . ?
C23 C24 C25 103.7(5) . . ?
N2 C24 H24 112.3 . . ?
C23 C24 H24 112.3 . . ?
C25 C24 H24 112.3 . . ?
C26 C25 C27 108.8(6) . . ?
C26 C25 C24 113.7(6) . . ?
C27 C25 C24 108.8(6) . . ?
C26 C25 C21 115.1(6) . . ?
C27 C25 C21 111.6(6) . . ?
C24 C25 C21 98.4(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 N1 119.3(6) . . ?
N2 C28 Ni1 116.7(5) . . ?
N1 C28 Ni1 124.0(5) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C30 N2 113.8(6) . . ?
C29 C30 C31 115.4(6) . . ?
N2 C30 C31 107.0(5) . . ?
C29 C30 H30 106.7 . . ?
N2 C30 H30 106.7 . . ?
C31 C30 H30 106.7 . . ?
N3 C31 C32 121.8(7) . . ?
N3 C31 C30 112.4(6) . . ?
C32 C31 C30 125.8(7) . . ?
C33 C32 C31 118.9(7) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 119.9(7) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 118.5(8) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
N3 C35 C34 121.7(7) . . ?
N3 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C37 C36 C41 119.0(7) . . ?
C37 C36 P2 117.8(6) . . ?
C41 C36 P2 123.1(5) . . ?
C36 C37 C38 120.6(8) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 120.1(7) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 119.8(7) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C41 120.3(8) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 120.1(7) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C47 120.0(6) . . ?
C43 C42 P2 123.9(5) . . ?
C47 C42 P2 115.9(5) . . ?
C42 C43 C44 119.6(7) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 120.2(7) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.5(7) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 119.3(7) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C42 C47 C46 120.4(7) . . ?
C42 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C49 C48 C53 119.4(6) . . ?
C49 C48 P2 118.2(5) . . ?
C53 C48 P2 122.2(5) . . ?
C50 C49 C48 121.3(7) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 120.3(7) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C52 118.3(7) . . ?
C50 C51 H51 120.8 . . ?
C52 C51 H51 120.8 . . ?
C53 C52 C51 122.4(7) . . ?
C53 C52 H52 118.8 . . ?
C51 C52 H52 118.8 . . ?
C52 C53 C48 118.2(6) . . ?
C52 C53 C54 119.9(6) . . ?
C48 C53 C54 121.8(6) . . ?
N4 C54 C53 112.7(5) . . ?
N4 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
N4 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 C56 C55 110.7(5) . . ?
N4 C56 C57 107.6(6) . . ?
C55 C56 C57 114.5(6) . . ?
N4 C56 C60 106.2(5) . . ?
C55 C56 C60 113.7(6) . . ?
C57 C56 C60 103.6(5) . . ?
C58 C57 C56 105.1(5) . . ?
C58 C57 H57A 110.7 . . ?
C56 C57 H57A 110.7 . . ?
C58 C57 H57B 110.7 . . ?
C56 C57 H57B 110.7 . . ?
H57A C57 H57B 108.8 . . ?
C59 C58 C57 104.8(6) . . ?
C59 C58 H58A 110.8 . . ?
C57 C58 H58A 110.8 . . ?
C59 C58 H58B 110.8 . . ?
C57 C58 H58B 110.8 . . ?
H58A C58 H58B 108.9 . . ?
N5 C59 C58 108.3(6) . . ?
N5 C59 C60 107.3(5) . . ?
C58 C59 C60 104.8(6) . . ?
N5 C59 H59 112.0 . . ?
C58 C59 H59 112.0 . . ?
C60 C59 H59 112.0 . . ?
C62 C60 C59 113.9(6) . . ?
C62 C60 C61 109.2(6) . . ?
C59 C60 C61 109.3(6) . . ?
C62 C60 C56 115.0(6) . . ?
C59 C60 C56 97.9(5) . . ?
C61 C60 C56 111.1(6) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N5 C63 N4 118.2(6) . . ?
N5 C63 Ni2 119.7(5) . . ?
N4 C63 Ni2 122.0(5) . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N5 C65 C64 114.1(6) . . ?
N5 C65 C66 109.7(6) . . ?
C64 C65 C66 113.4(6) . . ?
N5 C65 H65 106.3 . . ?
C64 C65 H65 106.3 . . ?
C66 C65 H65 106.3 . . ?
N6 C66 C67 120.3(7) . . ?
N6 C66 C65 118.6(6) . . ?
C67 C66 C65 121.2(7) . . ?
C68 C67 C66 119.8(7) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C67 C68 C69 118.4(8) . . ?
C67 C68 H68 120.8 . . ?
C69 C68 H68 120.8 . . ?
C70 C69 C68 121.2(8) . . ?
C70 C69 H69 119.4 . . ?
C68 C69 H69 119.4 . . ?
C69 C70 N6 120.7(8) . . ?
C69 C70 H70 119.7 . . ?
N6 C70 H70 119.7 . . ?
C28 N1 C19 116.0(5) . . ?
C28 N1 C21 121.9(5) . . ?
C19 N1 C21 122.0(5) . . ?
C28 N2 C24 121.2(5) . . ?
C28 N2 C30 115.7(5) . . ?
C24 N2 C30 122.6(5) . . ?
C31 N3 C35 119.1(6) . . ?
C31 N3 Ni1 117.7(5) . . ?
C35 N3 Ni1 123.2(5) . . ?
C63 N4 C54 116.8(5) . . ?
C63 N4 C56 121.3(5) . . ?
C54 N4 C56 118.9(5) . . ?
C63 N5 C65 120.4(6) . . ?
C63 N5 C59 122.1(6) . . ?
C65 N5 C59 114.6(5) . . ?
C66 N6 C70 119.7(6) . . ?
C66 N6 Ni2 120.2(5) . . ?
C70 N6 Ni2 120.1(5) . . ?
C1 P1 C7 104.5(3) . . ?
C1 P1 C13 106.6(3) . . ?
C7 P1 C13 102.1(3) . . ?
C1 P1 Ni1 110.1(2) . . ?
C7 P1 Ni1 114.7(2) . . ?
C13 P1 Ni1 117.6(2) . . ?
C42 P2 C48 107.6(3) . . ?
C42 P2 C36 103.0(3) . . ?
C48 P2 C36 100.0(3) . . ?
C42 P2 Ni2 110.0(2) . . ?
C48 P2 Ni2 118.4(2) . . ?
C36 P2 Ni2 116.3(2) . . ?
F3 P3 F2 93.4(4) . . ?
F3 P3 F1 177.2(4) . . ?
F2 P3 F1 89.4(4) . . ?
F3 P3 F5 90.7(3) . . ?
F2 P3 F5 92.2(3) . . ?
F1 P3 F5 89.3(3) . . ?
F3 P3 F4 88.9(3) . . ?
F2 P3 F4 177.4(4) . . ?
F1 P3 F4 88.3(3) . . ?
F5 P3 F4 88.9(3) . . ?
F3 P3 F6 88.9(3) . . ?
F2 P3 F6 89.2(3) . . ?
F1 P3 F6 91.0(3) . . ?
F5 P3 F6 178.5(3) . . ?
F4 P3 F6 89.7(3) . . ?
F11 P4 F9 93.6(3) . . ?
F11 P4 F12 178.2(3) . . ?
F9 P4 F12 88.1(3) . . ?
F11 P4 F10 92.2(3) . . ?
F9 P4 F10 91.0(3) . . ?
F12 P4 F10 87.3(3) . . ?
F11 P4 F7 90.5(3) . . ?
F9 P4 F7 174.8(4) . . ?
F12 P4 F7 87.8(3) . . ?
F10 P4 F7 92.0(3) . . ?
F11 P4 F8 90.1(3) . . ?
F9 P4 F8 88.1(3) . . ?
F12 P4 F8 90.4(3) . . ?
F10 P4 F8 177.6(3) . . ?
F7 P4 F8 88.7(3) . . ?
C28 Ni1 N3 86.5(3) . . ?
C28 Ni1 P1 87.56(19) . . ?
N3 Ni1 P1 170.06(19) . . ?
C28 Ni1 Cl1 176.0(2) . . ?
N3 Ni1 Cl1 90.78(19) . . ?
P1 Ni1 Cl1 94.67(7) . . ?
C63 Ni2 N6 86.5(3) . . ?
C63 Ni2 Cl2 176.1(2) . . ?
N6 Ni2 Cl2 89.62(19) . . ?
C63 Ni2 P2 92.53(19) . . ?
N6 Ni2 P2 176.9(2) . . ?
Cl2 Ni2 P2 91.36(8) . . ?

_refine_diff_density_max         0.819
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.096



####################################################################### 
# 
# 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_cmpd11
_database_code_depnum_ccdc_archive 'CCDC 1486738'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H84 Cl2 F12 N8 P4 Pt'
_chemical_formula_sum            'C74 H84 Cl2 F12 N8 P4 Pt'
_chemical_formula_weight         1703.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   10.0849(2)
_cell_length_b                   15.7236(4)
_cell_length_c                   25.0744(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.252(2)
_cell_angle_gamma                90
_cell_volume                     3912.59(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12619
_cell_measurement_theta_min      3.5840
_cell_measurement_theta_max      29.3010

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.149
_exptl_absorpt_coefficient_mu    2.018
_shelx_estimated_absorpt_T_min   0.452
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21921
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.487
_diffrn_reflns_theta_max         29.626
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.677
_diffrn_reflns_point_group_measured_fraction_full 0.856
_reflns_number_total             14918
_reflns_number_gt                13795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.552
_reflns_Friedel_fraction_max     0.498
_reflns_Friedel_fraction_full    0.704

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+3.3755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4611 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.001(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14918
_refine_ls_number_parameters     1016
_refine_ls_number_restraints     665
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.005

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
P1 P 0.56354(17) 0.0980(2) 0.32972(7) 0.0251(5) Uani 1 1 d . . . . .
P2 P 0.33772(18) 0.1163(2) 0.15299(7) 0.0284(6) Uani 1 1 d . . . . .
Cl1 Cl 0.63962(18) 0.15086(15) 0.20940(8) 0.0336(5) Uani 1 1 d . . . . .
Cl2 Cl 0.26433(18) 0.05795(14) 0.27314(8) 0.0309(4) Uani 1 1 d . . . . .
Pt1 Pt 0.45094(2) 0.10598(4) 0.24133(2) 0.02424(8) Uani 1 1 d . . . . .
N1 N 0.8665(7) -0.0775(5) 0.3075(3) 0.0356(17) Uani 1 1 d . . . . .
N2 N 0.9151(10) -0.1643(6) 0.3837(4) 0.055(2) Uani 1 1 d . . . . .
N3 N 1.1092(13) -0.0643(9) 0.4579(5) 0.090(4) Uani 1 1 d . . . . .
N4 N 0.0335(8) 0.2888(6) 0.1844(4) 0.057(3) Uani 1 1 d . . . . .
N5 N -0.1137(10) 0.3618(8) 0.1193(5) 0.083(4) Uani 1 1 d . . . . .
C1 C 0.4828(9) 0.1725(7) 0.3688(4) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.4639(12) 0.2548(7) 0.3486(5) 0.054(3) Uani 1 1 d . . . . .
H2 H 0.4971 0.2701 0.3168 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3960(13) 0.3157(9) 0.3751(5) 0.071(4) Uani 1 1 d . . . . .
H3 H 0.3844 0.3723 0.3619 0.085 Uiso 1 1 calc R U . . .
C4 C 0.3475(12) 0.2909(11) 0.4201(5) 0.075(5) Uani 1 1 d . . . . .
H4 H 0.3029 0.3317 0.4386 0.090 Uiso 1 1 calc R U . . .
C5 C 0.3607(12) 0.2101(10) 0.4393(5) 0.068(4) Uani 1 1 d . . . . .
H5 H 0.3229 0.1942 0.4700 0.081 Uiso 1 1 calc R U . . .
C6 C 0.4298(9) 0.1511(8) 0.4138(4) 0.048(2) Uani 1 1 d . . . . .
H6 H 0.4408 0.0948 0.4277 0.058 Uiso 1 1 calc R U . . .
C7 C 0.5635(8) -0.0045(6) 0.3632(3) 0.0324(19) Uani 1 1 d . . . . .
C8 C 0.6249(10) -0.0122(8) 0.4169(4) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.6671 0.0354 0.4362 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6237(12) -0.0913(9) 0.4421(4) 0.063(4) Uani 1 1 d . . . . .
H9 H 0.6642 -0.0970 0.4792 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5650(11) -0.1611(9) 0.4143(5) 0.061(3) Uani 1 1 d . . . . .
H10 H 0.5642 -0.2145 0.4320 0.073 Uiso 1 1 calc R U . . .
C11 C 0.5078(10) -0.1526(7) 0.3608(4) 0.046(2) Uani 1 1 d . . . . .
H11 H 0.4703 -0.2008 0.3409 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5044(9) -0.0757(6) 0.3362(4) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.4605 -0.0705 0.2995 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7434(8) 0.1270(5) 0.3425(3) 0.028(2) Uani 1 1 d . . . . .
C14 C 0.8379(8) 0.0764(5) 0.3216(3) 0.0291(19) Uani 1 1 d . . . . .
C15 C 0.9720(7) 0.1024(12) 0.3317(3) 0.045(2) Uani 1 1 d . . . . .
H15 H 1.0366 0.0708 0.3165 0.054 Uiso 1 1 calc R U . . .
C16 C 1.0133(10) 0.1720(8) 0.3628(5) 0.055(3) Uani 1 1 d . . . . .
H16 H 1.1060 0.1870 0.3702 0.066 Uiso 1 1 calc R U . . .
C17 C 0.9221(11) 0.2197(7) 0.3832(4) 0.052(3) Uani 1 1 d . . . . .
H17 H 0.9516 0.2684 0.4045 0.062 Uiso 1 1 calc R U . . .
C18 C 0.7868(10) 0.1987(6) 0.3736(4) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.7238 0.2328 0.3880 0.048 Uiso 1 1 calc R U . . .
C19 C 0.8003(9) 0.0004(6) 0.2849(3) 0.0327(19) Uani 1 1 d . . . . .
H19A H 0.7014 -0.0077 0.2791 0.039 Uiso 1 1 calc R U . . .
H19B H 0.8258 0.0118 0.2493 0.039 Uiso 1 1 calc R U . . .
C20 C 0.8793(10) -0.0921(7) 0.3597(4) 0.045(2) Uani 1 1 d . . . . .
H20 H 0.8608 -0.0462 0.3819 0.055 Uiso 1 1 calc R U . . .
C21 C 0.8895(11) -0.1503(7) 0.2701(4) 0.044(2) Uani 1 1 d . . . . .
C22 C 0.7754(12) -0.2126(7) 0.2691(5) 0.058(3) Uani 1 1 d . . . . .
H22A H 0.7610 -0.2457 0.2350 0.069 Uiso 1 1 calc R U . . .
H22B H 0.6909 -0.1822 0.2719 0.069 Uiso 1 1 calc R U . . .
C23 C 0.8163(12) -0.2709(7) 0.3174(6) 0.066(3) Uani 1 1 d . . . . .
H23A H 0.7466 -0.2709 0.3407 0.079 Uiso 1 1 calc R U . . .
H23B H 0.8284 -0.3298 0.3053 0.079 Uiso 1 1 calc R U . . .
C24 C 0.9478(12) -0.2361(8) 0.3481(6) 0.067(4) Uani 1 1 d . . . . .
H24 H 1.0037 -0.2812 0.3695 0.081 Uiso 1 1 calc R U . . .
C25 C 1.0162(11) -0.1992(8) 0.3042(6) 0.061(3) Uani 1 1 d . . . . .
C26 C 0.9107(15) -0.1162(8) 0.2163(5) 0.064(3) Uani 1 1 d . . . . .
H26A H 0.8281 -0.0882 0.1981 0.096 Uiso 1 1 calc R U . . .
H26B H 0.9330 -0.1632 0.1938 0.096 Uiso 1 1 calc R U . . .
H26C H 0.9849 -0.0751 0.2219 0.096 Uiso 1 1 calc R U . . .
C27 C 1.0548(17) -0.2732(9) 0.2689(8) 0.101(6) Uani 1 1 d . . . . .
H27A H 1.1401 -0.2985 0.2867 0.152 Uiso 1 1 calc R U . . .
H27B H 1.0649 -0.2512 0.2332 0.152 Uiso 1 1 calc R U . . .
H27C H 0.9839 -0.3165 0.2644 0.152 Uiso 1 1 calc R U . . .
C28 C 1.1370(12) -0.1438(10) 0.3242(7) 0.085(5) Uani 1 1 d . . . . .
H28A H 1.1103 -0.0967 0.3456 0.128 Uiso 1 1 calc R U . . .
H28B H 1.1723 -0.1209 0.2931 0.128 Uiso 1 1 calc R U . . .
H28C H 1.2069 -0.1777 0.3468 0.128 Uiso 1 1 calc R U . . .
C29 C 0.9442(12) -0.1670(10) 0.4449(5) 0.069(4) Uani 1 1 d . . . . .
H29 H 0.8883 -0.1224 0.4587 0.083 Uiso 1 1 calc R U . . .
C30 C 1.0866(12) -0.1459(11) 0.4633(6) 0.081(5) Uani 1 1 d . . . . .
C31 C 1.1856(14) -0.2009(12) 0.4863(5) 0.085(5) Uani 1 1 d . . . . .
H31 H 1.1657 -0.2596 0.4894 0.102 Uiso 1 1 calc R U . . .
C32 C 1.3154(14) -0.1711(16) 0.5052(6) 0.099(6) Uani 1 1 d . . . . .
H32 H 1.3850 -0.2092 0.5205 0.119 Uiso 1 1 calc R U . . .
C33 C 1.3414(18) -0.0862(19) 0.5013(7) 0.119(8) Uani 1 1 d . . . . .
H33 H 1.4283 -0.0635 0.5148 0.142 Uiso 1 1 calc R U . . .
C34 C 1.240(2) -0.0362(18) 0.4780(9) 0.141(9) Uani 1 1 d . . . . .
H34 H 1.2590 0.0226 0.4749 0.169 Uiso 1 1 calc R U . . .
C35 C 0.9020(17) -0.2543(11) 0.4639(6) 0.097(5) Uani 1 1 d . . . . .
H35A H 0.9499 -0.2992 0.4479 0.145 Uiso 1 1 calc R U . . .
H35B H 0.8047 -0.2617 0.4524 0.145 Uiso 1 1 calc R U . . .
H35C H 0.9247 -0.2575 0.5035 0.145 Uiso 1 1 calc R U . . .
C36 C 0.4152(8) 0.0424(6) 0.1123(3) 0.0327(19) Uani 1 1 d . . . . .
C37 C 0.4279(9) 0.0567(7) 0.0589(4) 0.044(2) Uani 1 1 d . . . . .
H37 H 0.3982 0.1088 0.0416 0.053 Uiso 1 1 calc R U . . .
C38 C 0.4845(12) -0.0060(9) 0.0309(4) 0.061(3) Uani 1 1 d . . . . .
H38 H 0.4897 0.0024 -0.0062 0.073 Uiso 1 1 calc R U . . .
C39 C 0.5333(12) -0.0802(9) 0.0563(5) 0.058(3) Uani 1 1 d . . . . .
H39 H 0.5747 -0.1218 0.0372 0.070 Uiso 1 1 calc R U . . .
C40 C 0.5219(13) -0.0939(8) 0.1088(5) 0.059(3) Uani 1 1 d . . . . .
H40 H 0.5553 -0.1452 0.1263 0.070 Uiso 1 1 calc R U . . .
C41 C 0.4624(12) -0.0343(8) 0.1367(4) 0.054(3) Uani 1 1 d . . . . .
H41 H 0.4531 -0.0452 0.1731 0.065 Uiso 1 1 calc R U . . .
C42 C 0.3354(8) 0.2230(6) 0.1229(4) 0.037(2) Uani 1 1 d . . . . .
C43 C 0.4056(9) 0.2889(7) 0.1506(4) 0.041(2) Uani 1 1 d . . . . .
H43 H 0.4562 0.2792 0.1858 0.049 Uiso 1 1 calc R U . . .
C44 C 0.4038(10) 0.3703(7) 0.1279(5) 0.059(3) Uani 1 1 d . . . . .
H44 H 0.4520 0.4159 0.1471 0.071 Uiso 1 1 calc R U . . .
C45 C 0.3296(12) 0.3821(10) 0.0763(6) 0.074(4) Uani 1 1 d . . . . .
H45 H 0.3304 0.4364 0.0597 0.088 Uiso 1 1 calc R U . . .
C46 C 0.2553(12) 0.3181(9) 0.0485(5) 0.061(3) Uani 1 1 d . . . . .
H46 H 0.2021 0.3288 0.0139 0.073 Uiso 1 1 calc R U . . .
C47 C 0.2582(9) 0.2370(7) 0.0714(4) 0.044(2) Uani 1 1 d . . . . .
H47 H 0.2084 0.1918 0.0523 0.053 Uiso 1 1 calc R U . . .
C48 C 0.1578(7) 0.0872(7) 0.1398(3) 0.035(3) Uani 1 1 d . . . . .
C49 C 0.0647(9) 0.1328(7) 0.1631(4) 0.050(3) Uani 1 1 d . . . . .
C50 C -0.0711(8) 0.1072(16) 0.1506(4) 0.065(3) Uani 1 1 d . . . . .
H50 H -0.1365 0.1379 0.1658 0.078 Uiso 1 1 calc R U . . .
C51 C -0.1124(11) 0.0390(12) 0.1170(5) 0.083(5) Uani 1 1 d . . . . .
H51 H -0.2051 0.0241 0.1090 0.100 Uiso 1 1 calc R U . . .
C52 C -0.0218(12) -0.0063(11) 0.0955(5) 0.078(5) Uani 1 1 d . . . . .
H52 H -0.0492 -0.0539 0.0729 0.094 Uiso 1 1 calc R U . . .
C53 C 0.1157(10) 0.0185(9) 0.1072(4) 0.058(3) Uani 1 1 d . . . . .
H53 H 0.1802 -0.0133 0.0921 0.069 Uiso 1 1 calc R U . . .
C54 C 0.1041(9) 0.2067(7) 0.2011(4) 0.045(3) Uani 1 1 d . . . . .
H54A H 0.0861 0.1910 0.2374 0.054 Uiso 1 1 calc R U . . .
H54B H 0.2023 0.2160 0.2046 0.054 Uiso 1 1 calc R U . . .
C55 C -0.0267(11) 0.3014(9) 0.1355(6) 0.072(4) Uani 1 1 d . . . . .
H55 H -0.0062 0.2635 0.1086 0.086 Uiso 1 1 calc R U . . .
C56 C 0.0134(11) 0.3507(7) 0.2272(6) 0.064(4) Uani 1 1 d . . . . .
C57 C -0.1244(10) 0.3279(7) 0.2432(6) 0.052(3) Uani 1 1 d . . . . .
H57A H -0.1327 0.3532 0.2786 0.062 Uiso 1 1 calc R U . . .
H57B H -0.1361 0.2655 0.2451 0.062 Uiso 1 1 calc R U . . .
C58 C -0.2300(10) 0.3677(8) 0.1962(5) 0.059(3) Uani 1 1 d . . . . .
H58A H -0.2833 0.3226 0.1746 0.071 Uiso 1 1 calc R U . . .
H58B H -0.2922 0.4063 0.2108 0.071 Uiso 1 1 calc R U . . .
C59 C -0.1468(12) 0.4158(8) 0.1623(7) 0.080(5) Uani 1 1 d . . . . .
H59 H -0.1951 0.4682 0.1468 0.096 Uiso 1 1 calc R U . . .
C60 C -0.0163(13) 0.4390(10) 0.2009(8) 0.102(6) Uani 1 1 d . . . . .
C61 C 0.1343(12) 0.3471(9) 0.2733(7) 0.078(4) Uani 1 1 d . . . . .
H61A H 0.1374 0.2914 0.2910 0.117 Uiso 1 1 calc R U . . .
H61B H 0.1259 0.3918 0.2998 0.117 Uiso 1 1 calc R U . . .
H61C H 0.2173 0.3559 0.2588 0.117 Uiso 1 1 calc R U . . .
C62 C -0.0420(17) 0.5080(9) 0.2427(9) 0.130(10) Uani 1 1 d . . . . .
H62A H -0.0744 0.5603 0.2235 0.196 Uiso 1 1 calc R U . . .
H62B H 0.0422 0.5197 0.2678 0.196 Uiso 1 1 calc R U . . .
H62C H -0.1098 0.4872 0.2631 0.196 Uiso 1 1 calc R U . . .
C63 C 0.1002(14) 0.4678(11) 0.1722(10) 0.140(10) Uani 1 1 d . . . . .
H63A H 0.0753 0.5211 0.1527 0.211 Uiso 1 1 calc R U . . .
H63B H 0.1171 0.4239 0.1465 0.211 Uiso 1 1 calc R U . . .
H63C H 0.1819 0.4768 0.1993 0.211 Uiso 1 1 calc R U . . .
C64 C -0.1780(9) 0.3736(7) 0.0617(4) 0.106(6) Uani 1 1 d . U . . .
H64 H -0.2716 0.3946 0.0616 0.128 Uiso 1 1 calc R U . . .
C65 C -0.1892(9) 0.2984(7) 0.0354(4) 0.130(8) Uani 1 1 d R U . . .
C66 C -0.3139(9) 0.2582(7) 0.0282(4) 0.156(9) Uani 1 1 d R U . . .
H66 H -0.3844 0.2813 0.0443 0.187 Uiso 1 1 calc R U . . .
C67 C -0.3354(9) 0.1842(7) -0.0024(4) 0.239(17) Uani 1 1 d R U . . .
H67 H -0.4206 0.1568 -0.0073 0.287 Uiso 1 1 calc R U . . .
C68 C -0.2322(9) 0.1504(7) -0.0260(4) 0.190(12) Uani 1 1 d R U . . .
H68 H -0.2469 0.0999 -0.0469 0.228 Uiso 1 1 calc R U . . .
C69 C -0.1075(9) 0.1906(7) -0.0188(4) 0.176(11) Uani 1 1 d R U . . .
H69 H -0.0370 0.1675 -0.0349 0.211 Uiso 1 1 calc R U . . .
N6 N -0.0860(9) 0.2646(7) 0.0119(4) 0.131(6) Uani 1 1 d R U . . .
C70 C -0.098(2) 0.4488(12) 0.0392(8) 0.125(8) Uani 1 1 d . U . . .
H70A H -0.0074 0.4292 0.0361 0.187 Uiso 1 1 calc R U . . .
H70B H -0.0912 0.4972 0.0641 0.187 Uiso 1 1 calc R U . . .
H70C H -0.1462 0.4663 0.0034 0.187 Uiso 1 1 calc R U . . .
P3 P 0.6790(10) 0.6537(5) 0.1087(3) 0.068(3) Uani 0.430(10) 1 d D U P A 1
F1 F 0.657(2) 0.6778(11) 0.0480(4) 0.124(8) Uani 0.430(10) 1 d D U P A 1
F2 F 0.5415(14) 0.6903(10) 0.1146(8) 0.125(8) Uani 0.430(10) 1 d D U P A 1
F3 F 0.7073(19) 0.6274(11) 0.1697(4) 0.133(9) Uani 0.430(10) 1 d D U P A 1
F4 F 0.8204(15) 0.6168(12) 0.1041(9) 0.160(9) Uani 0.430(10) 1 d D U P A 1
F5 F 0.7458(19) 0.7422(8) 0.1235(8) 0.118(8) Uani 0.430(10) 1 d D U P A 1
F6 F 0.6151(19) 0.5647(7) 0.0942(7) 0.090(7) Uani 0.430(10) 1 d D U P A 1
P3A P 0.7626(10) 0.6838(4) 0.0931(3) 0.104(3) Uani 0.570(10) 1 d D U P A 2
F1A F 0.8170(16) 0.6509(9) 0.0431(4) 0.129(7) Uani 0.570(10) 1 d D U P A 2
F2A F 0.8218(17) 0.7735(6) 0.0858(6) 0.150(8) Uani 0.570(10) 1 d D U P A 2
F3A F 0.7009(18) 0.7169(11) 0.1418(5) 0.147(8) Uani 0.570(10) 1 d D U P A 2
F4A F 0.7005(17) 0.5941(8) 0.0995(6) 0.121(6) Uani 0.570(10) 1 d D U P A 2
F5A F 0.8920(14) 0.6574(9) 0.1316(5) 0.155(8) Uani 0.570(10) 1 d D U P A 2
F6A F 0.6287(13) 0.7113(10) 0.0546(6) 0.131(7) Uani 0.570(10) 1 d D U P A 2
N7 N 0.3978(16) 0.7947(14) 0.2255(6) 0.122(6) Uani 1 1 d D U . B 2
C71 C 0.322(3) 0.7873(18) 0.1880(9) 0.146(9) Uani 1 1 d D U . B 2
C72 C 0.233(3) 0.771(2) 0.1330(11) 0.224(15) Uani 1 1 d D U . B 2
H72A H 0.1389 0.7840 0.1352 0.336 Uiso 1 1 calc R U . B 2
H72B H 0.2404 0.7114 0.1228 0.336 Uiso 1 1 calc R U . B 2
H72C H 0.2620 0.8077 0.1056 0.336 Uiso 1 1 calc R U . B 2
N8 N -0.494(3) 0.4414(19) 0.2670(12) 0.199(10) Uiso 1 1 d D . . C 2
C73 C -0.393(4) 0.447(4) 0.2991(17) 0.29(2) Uiso 1 1 d D . . C 2
C74 C -0.295(4) 0.458(3) 0.3499(16) 0.33(3) Uiso 1 1 d D . . C 2
H74A H -0.3338 0.4372 0.3804 0.491 Uiso 1 1 calc R U . C 2
H74B H -0.2735 0.5190 0.3552 0.491 Uiso 1 1 calc R U . C 2
H74C H -0.2122 0.4268 0.3477 0.491 Uiso 1 1 calc R U . C 2
P4 P 1.1561(13) -0.4685(7) 0.4225(4) 0.161(4) Uani 0.502(8) 1 d D U P D 1
F7 F 1.201(2) -0.3759(8) 0.4091(8) 0.170(6) Uani 0.502(8) 1 d D U P D 1
F8 F 1.3057(15) -0.4936(13) 0.4421(9) 0.192(7) Uani 0.502(8) 1 d D U P D 1
F9 F 1.1088(19) -0.5585(8) 0.4367(7) 0.156(8) Uani 0.502(8) 1 d D U P D 1
F10 F 1.0070(16) -0.4408(12) 0.4035(8) 0.197(9) Uani 0.502(8) 1 d D U P D 1
F11 F 1.148(2) -0.4373(11) 0.4807(5) 0.167(9) Uani 0.502(8) 1 d D U P D 1
F12 F 1.166(2) -0.4970(12) 0.3642(5) 0.173(7) Uani 0.502(8) 1 d D U P D 1
P4A P 1.3208(12) -0.4092(7) 0.4035(4) 0.152(4) Uani 0.498(8) 1 d D U P D 2
F7A F 1.4768(14) -0.4168(16) 0.4107(9) 0.238(12) Uani 0.498(8) 1 d D U P D 2
F8A F 1.332(2) -0.3709(12) 0.4612(5) 0.192(7) Uani 0.498(8) 1 d D U P D 2
F9A F 1.1642(14) -0.3989(16) 0.3946(9) 0.180(6) Uani 0.498(8) 1 d D U P D 2
F10A F 1.308(2) -0.4479(12) 0.3460(5) 0.183(8) Uani 0.498(8) 1 d D U P D 2
F11A F 1.313(3) -0.4996(9) 0.4270(8) 0.187(7) Uani 0.498(8) 1 d D U P D 2
F12A F 1.330(2) -0.3185(9) 0.3801(8) 0.192(9) Uani 0.498(8) 1 d D U P D 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
P1 C1 1.811(9) . ?
P1 C7 1.816(10) . ?
P1 C13 1.842(8) . ?
P1 Pt1 2.3068(17) . ?
P2 C36 1.812(9) . ?
P2 C42 1.837(10) . ?
P2 C48 1.843(8) . ?
P2 Pt1 2.3102(17) . ?
Cl1 Pt1 2.3026(19) . ?
Cl2 Pt1 2.2983(19) . ?
N1 C20 1.311(12) . ?
N1 C19 1.460(11) . ?
N1 C21 1.524(12) . ?
N2 C20 1.306(12) . ?
N2 C29 1.510(15) . ?
N2 C24 1.511(16) . ?
N3 C30 1.31(2) . ?
N3 C34 1.40(2) . ?
N4 C55 1.285(16) . ?
N4 C56 1.489(18) . ?
N4 C54 1.496(12) . ?
N5 C55 1.307(14) . ?
N5 C59 1.46(2) . ?
N5 C64 1.486(14) . ?
C1 C6 1.374(14) . ?
C1 C2 1.391(16) . ?
C2 C3 1.409(16) . ?
C3 C4 1.37(2) . ?
C4 C5 1.36(2) . ?
C5 C6 1.383(15) . ?
C7 C8 1.384(12) . ?
C7 C12 1.387(14) . ?
C8 C9 1.396(16) . ?
C9 C10 1.376(18) . ?
C10 C11 1.369(16) . ?
C11 C12 1.355(14) . ?
C13 C18 1.396(12) . ?
C13 C14 1.413(11) . ?
C14 C15 1.393(11) . ?
C14 C19 1.513(12) . ?
C15 C16 1.37(2) . ?
C16 C17 1.356(16) . ?
C17 C18 1.383(14) . ?
C21 C26 1.503(16) . ?
C21 C22 1.508(16) . ?
C21 C25 1.601(15) . ?
C22 C23 1.517(18) . ?
C23 C24 1.512(18) . ?
C24 C25 1.516(18) . ?
C25 C28 1.510(19) . ?
C25 C27 1.552(19) . ?
C29 C30 1.466(18) . ?
C29 C35 1.537(19) . ?
C30 C31 1.369(18) . ?
C31 C32 1.39(2) . ?
C32 C33 1.37(3) . ?
C33 C34 1.34(3) . ?
C36 C37 1.387(12) . ?
C36 C41 1.396(15) . ?
C37 C38 1.392(15) . ?
C38 C39 1.378(17) . ?
C39 C40 1.359(16) . ?
C40 C41 1.369(16) . ?
C42 C43 1.372(15) . ?
C42 C47 1.401(13) . ?
C43 C44 1.399(14) . ?
C44 C45 1.386(18) . ?
C45 C46 1.368(19) . ?
C46 C47 1.398(16) . ?
C48 C53 1.376(16) . ?
C48 C49 1.391(13) . ?
C49 C50 1.408(14) . ?
C49 C54 1.510(15) . ?
C50 C51 1.38(2) . ?
C51 C52 1.34(2) . ?
C52 C53 1.419(14) . ?
C56 C61 1.525(19) . ?
C56 C60 1.543(17) . ?
C56 C57 1.557(16) . ?
C57 C58 1.572(15) . ?
C58 C59 1.500(17) . ?
C59 C60 1.53(2) . ?
C60 C63 1.55(2) . ?
C60 C62 1.56(3) . ?
C64 C65 1.3491 . ?
C64 C70 1.59(2) . ?
C65 C66 1.3900 . ?
C65 N6 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 N6 1.3900 . ?
P3 F2 1.533(10) . ?
P3 F1 1.546(10) . ?
P3 F6 1.556(9) . ?
P3 F3 1.560(9) . ?
P3 F5 1.562(10) . ?
P3 F4 1.562(10) . ?
P3A F5A 1.536(9) . ?
P3A F1A 1.545(9) . ?
P3A F3A 1.555(10) . ?
P3A F2A 1.555(9) . ?
P3A F4A 1.563(10) . ?
P3A F6A 1.575(9) . ?
N7 C71 1.108(19) . ?
C71 C72 1.53(2) . ?
N8 C73 1.189(13) . ?
C73 C74 1.476(13) . ?
P4 F12 1.548(10) . ?
P4 F8 1.553(10) . ?
P4 F9 1.554(10) . ?
P4 F11 1.554(10) . ?
P4 F10 1.557(10) . ?
P4 F7 1.579(10) . ?
P4A F11A 1.545(10) . ?
P4A F8A 1.550(10) . ?
P4A F10A 1.550(10) . ?
P4A F12A 1.552(10) . ?
P4A F7A 1.556(10) . ?
P4A F9A 1.564(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C7 106.7(5) . . ?
C1 P1 C13 105.6(4) . . ?
C7 P1 C13 102.8(4) . . ?
C1 P1 Pt1 107.0(3) . . ?
C7 P1 Pt1 116.9(3) . . ?
C13 P1 Pt1 117.0(2) . . ?
C36 P2 C42 109.3(4) . . ?
C36 P2 C48 104.4(4) . . ?
C42 P2 C48 102.3(4) . . ?
C36 P2 Pt1 107.8(3) . . ?
C42 P2 Pt1 115.2(3) . . ?
C48 P2 Pt1 117.2(3) . . ?
Cl2 Pt1 Cl1 178.66(9) . . ?
Cl2 Pt1 P1 86.68(7) . . ?
Cl1 Pt1 P1 93.15(7) . . ?
Cl2 Pt1 P2 93.46(7) . . ?
Cl1 Pt1 P2 86.73(7) . . ?
P1 Pt1 P2 179.09(17) . . ?
C20 N1 C19 119.4(8) . . ?
C20 N1 C21 118.9(8) . . ?
C19 N1 C21 120.0(7) . . ?
C20 N2 C29 118.7(10) . . ?
C20 N2 C24 116.7(9) . . ?
C29 N2 C24 123.8(9) . . ?
C30 N3 C34 116.2(17) . . ?
C55 N4 C56 119.0(10) . . ?
C55 N4 C54 121.4(11) . . ?
C56 N4 C54 118.8(9) . . ?
C55 N5 C59 115.0(12) . . ?
C55 N5 C64 123.0(13) . . ?
C59 N5 C64 122.0(9) . . ?
C6 C1 C2 118.6(10) . . ?
C6 C1 P1 124.4(8) . . ?
C2 C1 P1 116.8(8) . . ?
C1 C2 C3 120.5(13) . . ?
C4 C3 C2 118.1(13) . . ?
C5 C4 C3 122.3(12) . . ?
C4 C5 C6 119.3(13) . . ?
C1 C6 C5 121.1(12) . . ?
C8 C7 C12 118.9(9) . . ?
C8 C7 P1 119.4(8) . . ?
C12 C7 P1 121.8(7) . . ?
C7 C8 C9 118.8(11) . . ?
C10 C9 C8 121.2(10) . . ?
C11 C10 C9 119.1(10) . . ?
C12 C11 C10 120.4(11) . . ?
C11 C12 C7 121.6(9) . . ?
C18 C13 C14 119.8(7) . . ?
C18 C13 P1 119.9(7) . . ?
C14 C13 P1 120.3(6) . . ?
C15 C14 C13 117.7(10) . . ?
C15 C14 C19 118.2(9) . . ?
C13 C14 C19 123.9(7) . . ?
C16 C15 C14 121.8(12) . . ?
C17 C16 C15 120.1(9) . . ?
C16 C17 C18 121.1(10) . . ?
C17 C18 C13 119.5(9) . . ?
N1 C19 C14 112.2(7) . . ?
N2 C20 N1 125.6(10) . . ?
C26 C21 C22 116.6(10) . . ?
C26 C21 N1 110.3(8) . . ?
C22 C21 N1 107.4(8) . . ?
C26 C21 C25 115.0(9) . . ?
C22 C21 C25 103.4(9) . . ?
N1 C21 C25 103.1(8) . . ?
C21 C22 C23 106.3(10) . . ?
C24 C23 C22 106.1(9) . . ?
N2 C24 C25 108.6(9) . . ?
N2 C24 C23 107.9(10) . . ?
C25 C24 C23 103.9(11) . . ?
C28 C25 C24 115.1(12) . . ?
C28 C25 C27 110.6(11) . . ?
C24 C25 C27 108.7(11) . . ?
C28 C25 C21 114.9(10) . . ?
C24 C25 C21 98.5(8) . . ?
C27 C25 C21 108.3(11) . . ?
C30 C29 N2 108.4(10) . . ?
C30 C29 C35 114.5(11) . . ?
N2 C29 C35 109.0(12) . . ?
N3 C30 C31 122.2(15) . . ?
N3 C30 C29 111.5(12) . . ?
C31 C30 C29 126.1(16) . . ?
C30 C31 C32 120.1(18) . . ?
C33 C32 C31 119.1(17) . . ?
C34 C33 C32 117.7(18) . . ?
C33 C34 N3 125(2) . . ?
C37 C36 C41 118.7(9) . . ?
C37 C36 P2 124.2(8) . . ?
C41 C36 P2 117.1(7) . . ?
C36 C37 C38 119.3(10) . . ?
C39 C38 C37 120.7(10) . . ?
C40 C39 C38 119.9(11) . . ?
C39 C40 C41 120.4(12) . . ?
C40 C41 C36 121.0(10) . . ?
C43 C42 C47 119.9(9) . . ?
C43 C42 P2 121.0(7) . . ?
C47 C42 P2 119.1(8) . . ?
C42 C43 C44 121.1(10) . . ?
C45 C44 C43 117.9(12) . . ?
C46 C45 C44 122.1(11) . . ?
C45 C46 C47 119.5(10) . . ?
C42 C47 C46 119.4(11) . . ?
C53 C48 C49 119.7(8) . . ?
C53 C48 P2 119.5(7) . . ?
C49 C48 P2 120.9(7) . . ?
C48 C49 C50 117.5(12) . . ?
C48 C49 C54 122.7(8) . . ?
C50 C49 C54 119.8(12) . . ?
C51 C50 C49 122.2(13) . . ?
C52 C51 C50 120.2(11) . . ?
C51 C52 C53 118.7(14) . . ?
C48 C53 C52 121.7(12) . . ?
N4 C54 C49 115.4(8) . . ?
N4 C55 N5 125.9(14) . . ?
N4 C56 C61 109.2(9) . . ?
N4 C56 C60 108.8(13) . . ?
C61 C56 C60 115.2(11) . . ?
N4 C56 C57 106.1(10) . . ?
C61 C56 C57 115.2(12) . . ?
C60 C56 C57 101.7(9) . . ?
C56 C57 C58 103.3(10) . . ?
C59 C58 C57 104.7(9) . . ?
N5 C59 C58 110.5(11) . . ?
N5 C59 C60 108.8(12) . . ?
C58 C59 C60 105.4(13) . . ?
C59 C60 C56 97.7(11) . . ?
C59 C60 C63 114.3(17) . . ?
C56 C60 C63 110.8(12) . . ?
C59 C60 C62 111.3(12) . . ?
C56 C60 C62 112.4(15) . . ?
C63 C60 C62 109.8(15) . . ?
C65 C64 N5 110.5(7) . . ?
C65 C64 C70 118.8(9) . . ?
N5 C64 C70 106.0(11) . . ?
C64 C65 C66 117.1 . . ?
C64 C65 N6 122.6 . . ?
C66 C65 N6 120.0 . . ?
C67 C66 C65 120.0 . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C69 120.0 . . ?
N6 C69 C68 120.0 . . ?
C69 N6 C65 120.0 . . ?
F2 P3 F1 91.5(7) . . ?
F2 P3 F6 90.9(7) . . ?
F1 P3 F6 90.5(7) . . ?
F2 P3 F3 90.9(7) . . ?
F1 P3 F3 177.6(9) . . ?
F6 P3 F3 89.3(7) . . ?
F2 P3 F5 90.1(7) . . ?
F1 P3 F5 89.8(7) . . ?
F6 P3 F5 178.9(8) . . ?
F3 P3 F5 90.3(7) . . ?
F2 P3 F4 178.7(8) . . ?
F1 P3 F4 89.7(7) . . ?
F6 P3 F4 89.7(6) . . ?
F3 P3 F4 87.9(7) . . ?
F5 P3 F4 89.3(7) . . ?
F5A P3A F1A 92.0(7) . . ?
F5A P3A F3A 90.6(6) . . ?
F1A P3A F3A 177.2(8) . . ?
F5A P3A F2A 91.0(7) . . ?
F1A P3A F2A 90.5(7) . . ?
F3A P3A F2A 90.3(6) . . ?
F5A P3A F4A 90.2(6) . . ?
F1A P3A F4A 89.3(6) . . ?
F3A P3A F4A 89.8(7) . . ?
F2A P3A F4A 178.8(8) . . ?
F5A P3A F6A 178.9(8) . . ?
F1A P3A F6A 89.1(6) . . ?
F3A P3A F6A 88.3(7) . . ?
F2A P3A F6A 89.0(6) . . ?
F4A P3A F6A 89.8(6) . . ?
N7 C71 C72 172(3) . . ?
N8 C73 C74 163(6) . . ?
F12 P4 F8 90.2(7) . . ?
F12 P4 F9 91.5(7) . . ?
F8 P4 F9 90.9(7) . . ?
F12 P4 F11 178.3(9) . . ?
F8 P4 F11 89.7(7) . . ?
F9 P4 F11 90.2(7) . . ?
F12 P4 F10 90.7(7) . . ?
F8 P4 F10 178.5(9) . . ?
F9 P4 F10 90.3(7) . . ?
F11 P4 F10 89.5(7) . . ?
F12 P4 F7 89.9(7) . . ?
F8 P4 F7 90.1(7) . . ?
F9 P4 F7 178.3(9) . . ?
F11 P4 F7 88.5(7) . . ?
F10 P4 F7 88.6(7) . . ?
F11A P4A F8A 90.2(7) . . ?
F11A P4A F10A 89.5(7) . . ?
F8A P4A F10A 179.6(10) . . ?
F11A P4A F12A 179.5(9) . . ?
F8A P4A F12A 89.8(7) . . ?
F10A P4A F12A 90.5(7) . . ?
F11A P4A F7A 90.3(7) . . ?
F8A P4A F7A 90.8(7) . . ?
F10A P4A F7A 89.4(7) . . ?
F12A P4A F7A 89.2(7) . . ?
F11A P4A F9A 91.7(7) . . ?
F8A P4A F9A 90.0(7) . . ?
F10A P4A F9A 89.7(7) . . ?
F12A P4A F9A 88.8(7) . . ?
F7A P4A F9A 177.8(9) . . ?

_refine_diff_density_max         0.991
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.111

_shelxl_version_number           2013-4



