# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_5OTf
_database_code_depnum_ccdc_archive 'CCDC 1884156'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dersden
Germany
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_5OTf                
;
PROBLEM: Short Inter HL..A Contact  Cl3      ..P2       .       2.65 Ang.
RESPONSE: These short contacts are real and have been observed in related compounds before.
;
_audit_creation_date             2018-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H40 Cl3 N4 P2, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C24 H42 Cl5 F3 N4 O3 P2 S'
_chemical_formula_weight         762.86
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C96 Cl12 F24 N16 O24 P8 S8 '
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'
Cl Cl 0.3639 0.7018 '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'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   11.51562(4)
_cell_length_b                   10.67077(3)
_cell_length_c                   29.25903(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3595.366(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27969
_cell_measurement_temperature    102(1)
_cell_measurement_theta_max      76.5170
_cell_measurement_theta_min      3.0170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.475
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0334
0 0 1 0.0414
1 -1 1 0.0866
1 1 0 0.1324
-5 1 0 0.0851
-5 -2 0 0.1216
-1 1 0 0.1069
0 4 -5 0.1264
0 -5 -4 0.1437
-1 1 -5 0.0849

_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.075
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -0.0000 -1.0000 -0.0526 0.0013 -0.0013
0.0000 0.0000 1.0000 0.0526 -0.0013 0.0013
1.0000 -1.0000 1.0000 0.0594 0.1331 -0.1422
1.0000 1.0000 -0.0000 -0.0006 0.1332 0.1450
-5.0000 1.0000 0.0000 -0.0192 -0.6694 0.1404
-5.0000 -2.0000 0.0000 -0.0082 -0.6676 -0.2923
-1.0000 1.0000 0.0000 -0.0068 -0.1344 0.1435
0.0000 4.0000 -5.0000 -0.2779 0.0039 0.5705
-0.0000 -5.0000 -4.0000 -0.1921 0.0080 -0.7265
-1.0000 1.0000 -5.0000 -0.2700 -0.1281 0.1370

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            38748
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.739
_diffrn_reflns_theta_min         3.021
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  31.00   0.50    2.00    --  -38.50  57.00 -30.00  190
  2  ω     24.00  51.00   0.50    2.00    --   42.62  38.00-180.00   54
  3  ω     44.00 136.00   0.50    8.00    --  111.00 -61.00 -90.00  184
  4  ω     92.00 120.00   0.50    8.00    --  111.00-125.00 -60.00   56
  5  ω     95.00 121.00   0.50    8.00    --  111.00-125.00  30.00   52
  6  ω     67.00  94.00   0.50    8.00    --  111.00 -94.00  30.00   54
  7  ω     73.00 108.00   0.50    8.00    --  111.00 -94.00 -30.00   70
  8  ω     92.00 130.00   0.50    8.00    --  111.00 -45.00  60.00   76
  9  ω    131.00 156.00   0.50    8.00    --  111.00 -15.00  60.00   50
 10  ω    150.00 177.00   0.50    8.00    --  111.00  15.00 -30.00   54
 11  ω    101.00 177.00   0.50    8.00    --  111.00  45.00-120.00  152
 12  ω    108.00 149.00   0.50    8.00    --  111.00 125.00-180.00   82
 13  ω     95.00 178.00   0.50    8.00    --  111.00 125.00 -90.00  166
 14  ω     87.00 173.00   0.50    8.00    --  111.00  45.00   0.00  172
 15  ω    144.00 171.00   0.50    8.00    --  111.00 125.00 120.00   54
 16  ω     70.00 143.00   0.50    8.00    --  111.00  15.00 -30.00  146
 17  ω     84.00 114.00   0.50    8.00    --  111.00 -15.00  60.00   60
 18  ω     44.00  87.00   0.50    8.00    --  111.00 -45.00  60.00   86
 19  ω     38.00  66.00   0.50    8.00    --  111.00 -30.00 -30.00   56
 20  ω     40.00 111.00   0.50    8.00    --  111.00 -77.00-120.00  142
 21  ω     74.00 102.00   0.50    8.00    --  111.00-125.00-150.00   56
 22  ω     62.00 109.00   0.50    8.00    --  111.00 -94.00-180.00   94
 23  ω     70.00 105.00   0.50    8.00    --  111.00 -30.00-180.00   70
 24  ω     38.00  84.00   0.50    8.00    --  111.00 -77.00-150.00   92
 25  ω     53.00  87.00   0.50    8.00    --  111.00-125.00-180.00   68
 26  ω     40.00 121.00   0.50    8.00    --  111.00-125.00-120.00  162
 27  ω     33.00  64.00   0.50    8.00    --  111.00 -15.00  60.00   62
 28  ω     34.00  61.00   0.50    8.00    --  111.00 -94.00 -30.00   54
 29  ω     32.00  78.00   0.50    8.00    --  111.00 -94.00  60.00   92
 30  ω     41.00 120.00   0.50    8.00    --  111.00-125.00 120.00  158
 31  ω     76.00 118.00   0.50    8.00    --  111.00-125.00 150.00   84
 32  ω    -63.00  32.00   0.50    2.00    --  -38.50  57.00-150.00  190
 33  ω    -74.00  -2.00   0.50    2.00    --  -38.50 125.00 -30.00  144
 34  ω    -94.00 -65.00   0.50    2.00    --  -38.50 125.00 -90.00   58
 35  ω   -108.00 -14.00   0.50    2.00    --  -38.50 -57.00  60.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0031066000
_diffrn_orient_matrix_UB_12      -0.0036789000
_diffrn_orient_matrix_UB_13      0.0526355000
_diffrn_orient_matrix_UB_21      0.1337679000
_diffrn_orient_matrix_UB_22      -0.0006016000
_diffrn_orient_matrix_UB_23      -0.0012570000
_diffrn_orient_matrix_UB_31      0.0007621000
_diffrn_orient_matrix_UB_32      0.1442574000
_diffrn_orient_matrix_UB_33      0.0013017000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7366
_reflns_number_total             7373
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.381(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7373
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0210
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+0.8768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0579
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.619(10) 0.381(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C17(H17), C20(H20)
3.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.42144(4) 0.18562(5) 0.52176(2) 0.02182(11) Uani 1 1 d . . . . .
Cl2 Cl 0.42753(5) 0.33768(5) 0.61745(2) 0.02340(11) Uani 1 1 d . . . . .
Cl3 Cl 0.81340(3) 0.25009(5) 0.56923(2) 0.02164(9) Uani 1 1 d . . . . .
P1 P 0.60068(5) 0.18685(5) 0.53951(2) 0.01571(11) Uani 1 1 d . . . . .
P2 P 0.60640(5) 0.32459(4) 0.59808(2) 0.01628(11) Uani 1 1 d . . . . .
N1 N 0.61091(15) 0.40118(16) 0.47770(6) 0.0156(3) Uani 1 1 d . . . . .
N2 N 0.71183(16) 0.23735(15) 0.45733(6) 0.0156(3) Uani 1 1 d . . . . .
N3 N 0.60578(15) 0.10748(16) 0.65890(6) 0.0150(3) Uani 1 1 d . . . . .
N4 N 0.71467(16) 0.26401(15) 0.68005(6) 0.0151(3) Uani 1 1 d . . . . .
C1 C 0.64433(18) 0.28529(19) 0.49070(7) 0.0148(4) Uani 1 1 d . . . . .
C2 C 0.65830(18) 0.42698(19) 0.43538(7) 0.0174(4) Uani 1 1 d . . . . .
C3 C 0.72075(18) 0.32382(19) 0.42236(8) 0.0169(4) Uani 1 1 d . . . . .
C4 C 0.6413(2) 0.5440(2) 0.40846(9) 0.0275(5) Uani 1 1 d . . . . .
H4A H 0.5698 0.5387 0.3917 0.041 Uiso 1 1 calc GR . . . .
H4B H 0.7048 0.5543 0.3875 0.041 Uiso 1 1 calc GR . . . .
H4C H 0.6384 0.6145 0.4288 0.041 Uiso 1 1 calc GR . . . .
C5 C 0.7844(2) 0.3051(2) 0.37856(8) 0.0264(5) Uani 1 1 d . . . . .
H5A H 0.8661 0.2982 0.3846 0.040 Uiso 1 1 calc GR . . . .
H5B H 0.7706 0.3753 0.3588 0.040 Uiso 1 1 calc GR . . . .
H5C H 0.7575 0.2298 0.3641 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.53515(19) 0.48475(19) 0.50531(8) 0.0189(4) Uani 1 1 d . . . . .
H6 H 0.5087 0.4353 0.5316 0.023 Uiso 1 1 calc R . . . .
C7 C 0.6032(2) 0.5950(2) 0.52458(9) 0.0255(5) Uani 1 1 d . . . . .
H7A H 0.6710 0.5646 0.5401 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.5553 0.6406 0.5457 0.038 Uiso 1 1 calc GR . . . .
H7C H 0.6263 0.6494 0.5001 0.038 Uiso 1 1 calc GR . . . .
C8 C 0.4265(2) 0.5229(2) 0.47892(9) 0.0244(5) Uani 1 1 d . . . . .
H8A H 0.4477 0.5782 0.4544 0.037 Uiso 1 1 calc GR . . . .
H8B H 0.3736 0.5650 0.4991 0.037 Uiso 1 1 calc GR . . . .
H8C H 0.3898 0.4495 0.4666 0.037 Uiso 1 1 calc GR . . . .
C9 C 0.76614(19) 0.11018(18) 0.45906(8) 0.0197(4) Uani 1 1 d . . . . .
H9 H 0.7485 0.0756 0.4893 0.024 Uiso 1 1 calc R . . . .
C10 C 0.8970(2) 0.1169(2) 0.45551(9) 0.0257(5) Uani 1 1 d . . . . .
H10A H 0.9184 0.1455 0.4256 0.038 Uiso 1 1 calc GR . . . .
H10B H 0.9294 0.0352 0.4607 0.038 Uiso 1 1 calc GR . . . .
H10C H 0.9263 0.1742 0.4780 0.038 Uiso 1 1 calc GR . . . .
C11 C 0.7101(2) 0.0231(2) 0.42424(12) 0.0373(6) Uani 1 1 d . . . . .
H11A H 0.6272 0.0311 0.4259 0.056 Uiso 1 1 calc GR . . . .
H11B H 0.7319 -0.0619 0.4308 0.056 Uiso 1 1 calc GR . . . .
H11C H 0.7360 0.0452 0.3941 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.64437(18) 0.22184(19) 0.64647(7) 0.0150(4) Uani 1 1 d . . . . .
C13 C 0.65304(18) 0.07641(19) 0.70112(7) 0.0166(4) Uani 1 1 d . . . . .
C14 C 0.71966(18) 0.17476(18) 0.71444(8) 0.0163(4) Uani 1 1 d . . . . .
C15 C 0.6335(2) -0.0441(2) 0.72602(8) 0.0216(4) Uani 1 1 d . . . . .
H15A H 0.5602 -0.0409 0.7416 0.032 Uiso 1 1 calc GR . . . .
H15B H 0.6946 -0.0566 0.7478 0.032 Uiso 1 1 calc GR . . . .
H15C H 0.6331 -0.1122 0.7046 0.032 Uiso 1 1 calc GR . . . .
C16 C 0.7850(2) 0.1886(2) 0.75845(8) 0.0217(4) Uani 1 1 d . . . . .
H16A H 0.8651 0.1676 0.7536 0.032 Uiso 1 1 calc GR . . . .
H16B H 0.7524 0.1334 0.7810 0.032 Uiso 1 1 calc GR . . . .
H16C H 0.7793 0.2736 0.7689 0.032 Uiso 1 1 calc GR . . . .
C17 C 0.52491(18) 0.02990(19) 0.63095(7) 0.0174(4) Uani 1 1 d . . . . .
H17 H 0.4997 0.0828 0.6054 0.021 Uiso 1 1 calc R . . . .
C18 C 0.5874(2) -0.0820(2) 0.60989(9) 0.0240(5) Uani 1 1 d . . . . .
H18A H 0.6568 -0.0540 0.5949 0.036 Uiso 1 1 calc GR . . . .
H18B H 0.5374 -0.1219 0.5880 0.036 Uiso 1 1 calc GR . . . .
H18C H 0.6072 -0.1408 0.6335 0.036 Uiso 1 1 calc GR . . . .
C19 C 0.4158(2) -0.0037(2) 0.65774(8) 0.0238(5) Uani 1 1 d . . . . .
H19A H 0.4349 -0.0637 0.6810 0.036 Uiso 1 1 calc GR . . . .
H19B H 0.3592 -0.0391 0.6374 0.036 Uiso 1 1 calc GR . . . .
H19C H 0.3846 0.0704 0.6717 0.036 Uiso 1 1 calc GR . . . .
C20 C 0.77624(19) 0.38705(19) 0.67825(8) 0.0195(4) Uani 1 1 d . . . . .
H20 H 0.7667 0.4192 0.6471 0.023 Uiso 1 1 calc R . . . .
C21 C 0.9059(2) 0.3718(2) 0.68604(10) 0.0299(5) Uani 1 1 d . . . . .
H21A H 0.9200 0.3523 0.7176 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.9449 0.4485 0.6783 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.9348 0.3052 0.6672 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.7186(2) 0.4815(2) 0.71000(10) 0.0319(5) Uani 1 1 d . . . . .
H22A H 0.6374 0.4871 0.7029 0.048 Uiso 1 1 calc GR . . . .
H22B H 0.7541 0.5622 0.7060 0.048 Uiso 1 1 calc GR . . . .
H22C H 0.7280 0.4549 0.7411 0.048 Uiso 1 1 calc GR . . . .
S1 S 0.56046(5) 0.84982(5) 0.32297(2) 0.02270(12) Uani 1 1 d . . . . .
F1 F 0.46347(17) 0.64310(17) 0.29275(7) 0.0499(4) Uani 1 1 d . . . . .
F2 F 0.64893(18) 0.6441(2) 0.28850(6) 0.0537(5) Uani 1 1 d . . . . .
F3 F 0.5483(2) 0.7507(2) 0.24044(6) 0.0547(5) Uani 1 1 d . . . . .
O1 O 0.58146(17) 0.79191(16) 0.36631(6) 0.0302(4) Uani 1 1 d . . . . .
O2 O 0.44699(18) 0.90500(18) 0.31830(7) 0.0403(4) Uani 1 1 d . . . . .
O3 O 0.6542(2) 0.9228(2) 0.30570(9) 0.0606(7) Uani 1 1 d . . . . .
C23 C 0.5556(2) 0.7155(3) 0.28414(9) 0.0312(5) Uani 1 1 d . . . . .
Cl4 Cl 0.44422(8) 0.33823(8) 0.31170(3) 0.0527(2) Uani 1 1 d . . . . .
Cl5 Cl 0.43002(6) 0.22705(6) 0.40228(2) 0.03381(13) Uani 1 1 d . . . . .
C24 C 0.4029(3) 0.2050(3) 0.34381(10) 0.0449(8) Uani 1 1 d . . . . .
H24A H 0.3209 0.1887 0.3392 0.054 Uiso 1 1 calc R . . . .
H24B H 0.4458 0.1325 0.3331 0.054 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 P1 2.1284(8) . ?
Cl2 P2 2.1409(8) . ?
Cl3 P1 2.6856(7) . ?
Cl3 P2 2.6508(7) . ?
P1 P2 2.2588(6) . ?
P1 C1 1.843(2) . ?
P2 C12 1.843(2) . ?
N1 C1 1.350(3) . ?
N1 C2 1.381(3) . ?
N1 C6 1.486(3) . ?
N2 C1 1.349(3) . ?
N2 C3 1.382(3) . ?
N2 C9 1.495(2) . ?
N3 C12 1.349(3) . ?
N3 C13 1.390(3) . ?
N3 C17 1.490(3) . ?
N4 C12 1.350(3) . ?
N4 C14 1.387(3) . ?
N4 C20 1.493(2) . ?
C2 C3 1.369(3) . ?
C2 C4 1.490(3) . ?
C3 C5 1.490(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6 0.9800 . ?
C6 C7 1.522(3) . ?
C6 C8 1.526(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9800 . ?
C9 C10 1.512(3) . ?
C9 C11 1.522(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.357(3) . ?
C13 C15 1.495(3) . ?
C14 C16 1.498(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.525(3) . ?
C17 C19 1.523(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.520(3) . ?
C20 C22 1.523(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
S1 O1 1.4312(18) . ?
S1 O2 1.4397(19) . ?
S1 O3 1.424(2) . ?
S1 C23 1.830(3) . ?
F1 C23 1.336(3) . ?
F2 C23 1.324(3) . ?
F3 C23 1.335(3) . ?
Cl4 C24 1.769(3) . ?
Cl5 C24 1.755(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cl3 P1 50.078(15) . . ?
Cl1 P1 Cl3 164.82(3) . . ?
Cl1 P1 P2 102.56(3) . . ?
P2 P1 Cl3 64.16(3) . . ?
C1 P1 Cl1 94.53(7) . . ?
C1 P1 Cl3 81.89(7) . . ?
C1 P1 P2 102.07(7) . . ?
Cl2 P2 Cl3 165.71(3) . . ?
Cl2 P2 P1 102.43(3) . . ?
P1 P2 Cl3 65.76(3) . . ?
C12 P2 Cl2 93.65(7) . . ?
C12 P2 Cl3 81.54(7) . . ?
C12 P2 P1 101.69(7) . . ?
C1 N1 C2 108.82(17) . . ?
C1 N1 C6 124.33(18) . . ?
C2 N1 C6 126.85(17) . . ?
C1 N2 C3 109.01(17) . . ?
C1 N2 C9 124.12(18) . . ?
C3 N2 C9 126.87(18) . . ?
C12 N3 C13 109.06(17) . . ?
C12 N3 C17 124.09(18) . . ?
C13 N3 C17 126.85(17) . . ?
C12 N4 C14 108.91(17) . . ?
C12 N4 C20 123.51(17) . . ?
C14 N4 C20 127.57(18) . . ?
N1 C1 P1 131.52(16) . . ?
N2 C1 P1 120.13(15) . . ?
N2 C1 N1 107.93(17) . . ?
N1 C2 C4 126.1(2) . . ?
C3 C2 N1 107.28(18) . . ?
C3 C2 C4 126.6(2) . . ?
N2 C3 C5 125.74(19) . . ?
C2 C3 N2 106.96(19) . . ?
C2 C3 C5 127.3(2) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6 106.6 . . ?
N1 C6 C7 111.26(18) . . ?
N1 C6 C8 111.50(18) . . ?
C7 C6 H6 106.6 . . ?
C7 C6 C8 113.82(18) . . ?
C8 C6 H6 106.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9 106.6 . . ?
N2 C9 C10 111.81(18) . . ?
N2 C9 C11 110.74(19) . . ?
C10 C9 H9 106.6 . . ?
C10 C9 C11 113.9(2) . . ?
C11 C9 H9 106.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 P2 131.85(16) . . ?
N3 C12 N4 107.63(18) . . ?
N4 C12 P2 120.19(15) . . ?
N3 C13 C15 125.40(19) . . ?
C14 C13 N3 106.98(18) . . ?
C14 C13 C15 127.6(2) . . ?
N4 C14 C16 125.22(19) . . ?
C13 C14 N4 107.42(19) . . ?
C13 C14 C16 127.35(19) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17 106.5 . . ?
N3 C17 C18 111.24(18) . . ?
N3 C17 C19 111.34(17) . . ?
C18 C17 H17 106.4 . . ?
C19 C17 H17 106.5 . . ?
C19 C17 C18 114.36(18) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20 106.7 . . ?
N4 C20 C21 111.57(18) . . ?
N4 C20 C22 110.71(19) . . ?
C21 C20 H20 106.7 . . ?
C21 C20 C22 114.0(2) . . ?
C22 C20 H20 106.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 S1 O2 114.46(12) . . ?
O1 S1 C23 102.54(11) . . ?
O2 S1 C23 103.51(12) . . ?
O3 S1 O1 114.98(15) . . ?
O3 S1 O2 115.53(15) . . ?
O3 S1 C23 103.38(14) . . ?
F1 C23 S1 111.11(18) . . ?
F2 C23 S1 111.46(19) . . ?
F2 C23 F1 107.1(2) . . ?
F2 C23 F3 107.8(2) . . ?
F3 C23 S1 112.1(2) . . ?
F3 C23 F1 107.1(2) . . ?
Cl4 C24 H24A 109.4 . . ?
Cl4 C24 H24B 109.4 . . ?
Cl5 C24 Cl4 111.21(17) . . ?
Cl5 C24 H24A 109.4 . . ?
Cl5 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 P1 C1 N1 58.3(2) . . . . ?
Cl1 P1 C1 N2 -113.25(16) . . . . ?
Cl2 P2 C12 N3 60.0(2) . . . . ?
Cl2 P2 C12 N4 -112.52(16) . . . . ?
Cl3 P1 C1 N1 -106.8(2) . . . . ?
Cl3 P1 C1 N2 81.60(16) . . . . ?
Cl3 P2 C12 N3 -106.5(2) . . . . ?
Cl3 P2 C12 N4 81.02(16) . . . . ?
P1 P2 C12 N3 -43.5(2) . . . . ?
P1 P2 C12 N4 143.98(16) . . . . ?
P2 P1 C1 N1 -45.6(2) . . . . ?
P2 P1 C1 N2 142.87(15) . . . . ?
N1 C2 C3 N2 -0.9(2) . . . . ?
N1 C2 C3 C5 177.8(2) . . . . ?
N3 C13 C14 N4 -1.2(2) . . . . ?
N3 C13 C14 C16 177.4(2) . . . . ?
C1 N1 C2 C3 0.6(2) . . . . ?
C1 N1 C2 C4 178.9(2) . . . . ?
C1 N1 C6 C7 109.1(2) . . . . ?
C1 N1 C6 C8 -122.6(2) . . . . ?
C1 N2 C3 C2 0.9(2) . . . . ?
C1 N2 C3 C5 -177.8(2) . . . . ?
C1 N2 C9 C10 -121.1(2) . . . . ?
C1 N2 C9 C11 110.7(2) . . . . ?
C2 N1 C1 P1 -172.43(16) . . . . ?
C2 N1 C1 N2 -0.1(2) . . . . ?
C2 N1 C6 C7 -71.0(3) . . . . ?
C2 N1 C6 C8 57.3(3) . . . . ?
C3 N2 C1 P1 172.90(14) . . . . ?
C3 N2 C1 N1 -0.5(2) . . . . ?
C3 N2 C9 C10 59.3(3) . . . . ?
C3 N2 C9 C11 -68.9(3) . . . . ?
C4 C2 C3 N2 -179.2(2) . . . . ?
C4 C2 C3 C5 -0.5(4) . . . . ?
C6 N1 C1 P1 7.5(3) . . . . ?
C6 N1 C1 N2 179.81(18) . . . . ?
C6 N1 C2 C3 -179.27(19) . . . . ?
C6 N1 C2 C4 -1.0(4) . . . . ?
C9 N2 C1 P1 -6.7(3) . . . . ?
C9 N2 C1 N1 179.88(18) . . . . ?
C9 N2 C3 C2 -179.5(2) . . . . ?
C9 N2 C3 C5 1.8(3) . . . . ?
C12 N3 C13 C14 0.9(2) . . . . ?
C12 N3 C13 C15 -178.5(2) . . . . ?
C12 N3 C17 C18 108.2(2) . . . . ?
C12 N3 C17 C19 -123.0(2) . . . . ?
C12 N4 C14 C13 1.0(2) . . . . ?
C12 N4 C14 C16 -177.5(2) . . . . ?
C12 N4 C20 C21 -126.4(2) . . . . ?
C12 N4 C20 C22 105.5(2) . . . . ?
C13 N3 C12 P2 -173.47(16) . . . . ?
C13 N3 C12 N4 -0.3(2) . . . . ?
C13 N3 C17 C18 -72.1(3) . . . . ?
C13 N3 C17 C19 56.7(3) . . . . ?
C14 N4 C12 P2 173.69(14) . . . . ?
C14 N4 C12 N3 -0.5(2) . . . . ?
C14 N4 C20 C21 52.7(3) . . . . ?
C14 N4 C20 C22 -75.5(3) . . . . ?
C15 C13 C14 N4 178.2(2) . . . . ?
C15 C13 C14 C16 -3.3(4) . . . . ?
C17 N3 C12 P2 6.3(3) . . . . ?
C17 N3 C12 N4 179.47(18) . . . . ?
C17 N3 C13 C14 -178.83(19) . . . . ?
C17 N3 C13 C15 1.8(3) . . . . ?
C20 N4 C12 P2 -7.1(3) . . . . ?
C20 N4 C12 N3 178.73(18) . . . . ?
C20 N4 C14 C13 -178.1(2) . . . . ?
C20 N4 C14 C16 3.3(3) . . . . ?
O1 S1 C23 F1 66.7(2) . . . . ?
O1 S1 C23 F2 -52.7(2) . . . . ?
O1 S1 C23 F3 -173.60(19) . . . . ?
O2 S1 C23 F1 -52.7(2) . . . . ?
O2 S1 C23 F2 -172.0(2) . . . . ?
O2 S1 C23 F3 67.1(2) . . . . ?
O3 S1 C23 F1 -173.5(2) . . . . ?
O3 S1 C23 F2 67.1(2) . . . . ?
O3 S1 C23 F3 -53.8(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.304
_oxdiff_exptl_absorpt_empirical_full_min 0.775
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.619(10)
2 0.381(10)

####################################################################### 
# 
# 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_12OTf2
_database_code_depnum_ccdc_archive 'CCDC 1884158'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dersden
Germany
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H40 Fe N4 O4 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C28 H40 F6 Fe N4 O10 P2 S2'
_chemical_formula_weight         888.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C112 H160 F24 Fe4 N16 O40 P8 S8 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4005(3)
_cell_length_b                   15.3233(3)
_cell_length_c                   17.8619(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.9141(17)
_cell_angle_gamma                90
_cell_volume                     3870.18(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9202
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      31.1090
_cell_measurement_theta_min      2.8980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1872
0 -1 0 0.2142
-4 0 5 0.0256
4 0 -5 0.0256
-1 0 -1 0.0338
1 0 1 0.0318

_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.051
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0004 0.9989 -0.0002 -0.0206 0.0414 -0.0011
-0.0004 -0.9989 0.0002 0.0206 -0.0414 0.0011
-3.9979 0.0019 4.9974 -0.0127 -0.0129 -0.2558
3.9979 -0.0019 -4.9974 0.0127 0.0129 0.2558
-1.0006 -0.0011 -0.9992 0.0622 0.0306 -0.0105
1.0006 0.0011 0.9992 -0.0622 -0.0306 0.0105

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27061
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         2.322
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00  84.00   0.30   20.00    --   14.31 178.00-180.00   90
  2  ω    -18.00  12.00   0.30   20.00    --  -14.46 -99.00-180.00  100
  3  ω    -36.00  55.20   0.30   20.00    --  -14.46  57.00  30.00  304
  4  ω    -85.00  10.10   0.30   20.00    --  -14.46 -57.00-120.00  317
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0331477000
_diffrn_orient_matrix_UB_12      -0.0206346000
_diffrn_orient_matrix_UB_13      -0.0290449000
_diffrn_orient_matrix_UB_21      -0.0156025000
_diffrn_orient_matrix_UB_22      0.0414115000
_diffrn_orient_matrix_UB_23      -0.0150875000
_diffrn_orient_matrix_UB_31      0.0342466000
_diffrn_orient_matrix_UB_32      -0.0010851000
_diffrn_orient_matrix_UB_33      -0.0237818000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8508
_reflns_number_total             10001
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10001
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+2.7669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1186
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F5A \\sim S2A \\sim O8A \\sim O9A \\sim O10A \\sim C28A \\sim F4A \\sim F6A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Same fragment restrains
{S2A, O8A, O9A, O10A, C28A, F4A, F5A, F6A} sigma for 1-2: 0.02, 1-3: 0.02
as
{S2, O8, O9, O10, C28, F4, F5, F6}
4. Others
 Sof(S2A)=Sof(O8A)=Sof(O9A)=Sof(O10A)=Sof(C28A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-
 FVAR(1)
 Sof(S2)=Sof(O8)=Sof(O9)=Sof(O10)=Sof(C28)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C15(H15), C18(H18)
5.b Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C),
  C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.24155(2) 0.25367(2) 0.58849(2) 0.01740(8) Uani 1 1 d . . . . .
P1 P 0.26743(3) 0.19669(4) 0.71453(3) 0.01584(11) Uani 1 1 d . . . . .
P2 P 0.35382(4) 0.30609(4) 0.69236(3) 0.01561(11) Uani 1 1 d . . . . .
O1 O 0.11276(12) 0.38607(11) 0.63306(10) 0.0306(4) Uani 1 1 d . . . . .
O2 O 0.37990(12) 0.11968(12) 0.56364(10) 0.0321(4) Uani 1 1 d . . . . .
O3 O 0.08127(11) 0.14661(13) 0.51051(10) 0.0344(4) Uani 1 1 d . . . . .
O4 O 0.27722(11) 0.36329(11) 0.45992(8) 0.0263(3) Uani 1 1 d . . . . .
N1 N 0.19956(12) 0.31038(12) 0.82452(9) 0.0190(4) Uani 1 1 d . . . . .
N2 N 0.09239(12) 0.22683(12) 0.75774(10) 0.0189(4) Uani 1 1 d . . . . .
N3 N 0.52681(12) 0.28722(12) 0.64501(9) 0.0174(3) Uani 1 1 d . . . . .
N4 N 0.52164(11) 0.19699(11) 0.73822(9) 0.0157(3) Uani 1 1 d . . . . .
C0AA C 0.49221(16) 0.32269(17) 0.50716(12) 0.0260(5) Uani 1 1 d . . . . .
H0AA H 0.5546 0.3099 0.4987 0.039 Uiso 1 1 calc GR . . . .
H0AB H 0.4634 0.3658 0.4711 0.039 Uiso 1 1 calc GR . . . .
H0AC H 0.4548 0.2704 0.5009 0.039 Uiso 1 1 calc GR . . . .
C1 C 0.18475(14) 0.25081(14) 0.76762(11) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.11486(16) 0.32543(15) 0.84926(12) 0.0238(5) Uani 1 1 d . . . . .
C3 C 0.04839(15) 0.27377(16) 0.80764(12) 0.0235(5) Uani 1 1 d . . . . .
C4 C 0.29288(15) 0.34940(15) 0.85791(12) 0.0226(4) Uani 1 1 d . . . . .
H4 H 0.3400 0.3193 0.8342 0.027 Uiso 1 1 calc R . . . .
C5 C 0.2968(2) 0.44578(17) 0.83646(15) 0.0340(6) Uani 1 1 d . . . . .
H5A H 0.2764 0.4523 0.7824 0.051 Uiso 1 1 calc GR . . . .
H5B H 0.3605 0.4667 0.8511 0.051 Uiso 1 1 calc GR . . . .
H5C H 0.2560 0.4789 0.8625 0.051 Uiso 1 1 calc GR . . . .
C6 C 0.32040(18) 0.33279(17) 0.94362(13) 0.0293(5) Uani 1 1 d . . . . .
H6A H 0.2835 0.3697 0.9701 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.3863 0.3455 0.9605 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.3087 0.2728 0.9541 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.05058(14) 0.15520(16) 0.70608(12) 0.0222(4) Uani 1 1 d . . . . .
H7 H 0.0992 0.1368 0.6777 0.027 Uiso 1 1 calc R . . . .
C8 C -0.03372(16) 0.18650(19) 0.64722(14) 0.0340(6) Uani 1 1 d . . . . .
H8A H -0.0856 0.1995 0.6721 0.051 Uiso 1 1 calc GR . . . .
H8B H -0.0522 0.1416 0.6099 0.051 Uiso 1 1 calc GR . . . .
H8C H -0.0164 0.2381 0.6226 0.051 Uiso 1 1 calc GR . . . .
C9 C 0.02908(18) 0.07644(17) 0.75193(14) 0.0309(5) Uani 1 1 d . . . . .
H9A H 0.0858 0.0580 0.7855 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.0055 0.0297 0.7178 0.046 Uiso 1 1 calc GR . . . .
H9C H -0.0177 0.0920 0.7814 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.10283(19) 0.38620(18) 0.91233(15) 0.0363(6) Uani 1 1 d . . . . .
H10A H 0.1256 0.3586 0.9606 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.0371 0.4002 0.9081 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.1381 0.4387 0.9088 0.054 Uiso 1 1 calc GR . . . .
C11 C -0.05459(16) 0.2682(2) 0.81199(15) 0.0356(6) Uani 1 1 d . . . . .
H11A H -0.0919 0.2925 0.7665 0.053 Uiso 1 1 calc GR . . . .
H11B H -0.0659 0.3004 0.8555 0.053 Uiso 1 1 calc GR . . . .
H11C H -0.0718 0.2082 0.8167 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.46989(14) 0.25564(13) 0.69117(11) 0.0153(4) Uani 1 1 d . . . . .
C13 C 0.61498(14) 0.24778(14) 0.66271(11) 0.0185(4) Uani 1 1 d . . . . .
C14 C 0.61174(14) 0.19148(14) 0.72117(11) 0.0176(4) Uani 1 1 d . . . . .
C15 C 0.49826(15) 0.35757(15) 0.58778(12) 0.0218(4) Uani 1 1 d . . . . .
H15 H 0.4342 0.3755 0.5922 0.026 Uiso 1 1 calc R . . . .
C16 C 0.56132(18) 0.43769(16) 0.60550(14) 0.0302(5) Uani 1 1 d . . . . .
H16A H 0.5751 0.4472 0.6596 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.5293 0.4878 0.5807 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.6192 0.4285 0.5874 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.48791(14) 0.14931(15) 0.80060(11) 0.0206(4) Uani 1 1 d . . . . .
H18 H 0.4226 0.1683 0.7989 0.025 Uiso 1 1 calc R . . . .
C19 C 0.4835(2) 0.05251(19) 0.7862(2) 0.0489(8) Uani 1 1 d . . . . .
H19A H 0.4492 0.0414 0.7356 0.073 Uiso 1 1 calc GR . . . .
H19B H 0.4520 0.0246 0.8226 0.073 Uiso 1 1 calc GR . . . .
H19C H 0.5465 0.0298 0.7913 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.54261(19) 0.1760(2) 0.87789(13) 0.0454(8) Uani 1 1 d . . . . .
H20A H 0.6040 0.1493 0.8863 0.068 Uiso 1 1 calc GR . . . .
H20B H 0.5091 0.1573 0.9167 0.068 Uiso 1 1 calc GR . . . .
H20C H 0.5494 0.2383 0.8798 0.068 Uiso 1 1 calc GR . . . .
C21 C 0.69764(16) 0.26736(17) 0.62599(13) 0.0260(5) Uani 1 1 d . . . . .
H21A H 0.6755 0.2834 0.5737 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.7371 0.2166 0.6282 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.7334 0.3147 0.6524 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.69084(15) 0.13664(16) 0.76272(12) 0.0250(5) Uani 1 1 d . . . . .
H22A H 0.7072 0.1557 0.8147 0.037 Uiso 1 1 calc GR . . . .
H22B H 0.7448 0.1423 0.7388 0.037 Uiso 1 1 calc GR . . . .
H22C H 0.6713 0.0767 0.7613 0.037 Uiso 1 1 calc GR . . . .
C23 C 0.16320(15) 0.33708(15) 0.61534(12) 0.0221(4) Uani 1 1 d . . . . .
C24 C 0.32633(15) 0.17021(16) 0.57187(12) 0.0223(4) Uani 1 1 d . . . . .
C25 C 0.14229(16) 0.18813(16) 0.53991(12) 0.0251(5) Uani 1 1 d . . . . .
C26 C 0.26469(14) 0.32130(16) 0.50874(11) 0.0218(4) Uani 1 1 d . . . . .
S1 S 0.24669(4) 0.57879(4) 0.57294(3) 0.02023(12) Uani 1 1 d . . . . .
F1 F 0.11134(12) 0.63542(11) 0.46388(10) 0.0476(4) Uani 1 1 d . . . . .
F2 F 0.20142(10) 0.54053(10) 0.42640(7) 0.0329(3) Uani 1 1 d . . . . .
F3 F 0.09898(10) 0.50037(11) 0.49220(8) 0.0403(4) Uani 1 1 d . . . . .
O5 O 0.18839(13) 0.60828(14) 0.62479(10) 0.0381(4) Uani 1 1 d . . . . .
O6 O 0.28687(13) 0.49376(12) 0.58839(10) 0.0359(4) Uani 1 1 d . . . . .
O7 O 0.30975(12) 0.64414(12) 0.55295(9) 0.0308(4) Uani 1 1 d . . . . .
C27 C 0.16031(16) 0.56307(16) 0.48457(12) 0.0253(5) Uani 1 1 d . . . . .
S2 S 0.21033(5) 0.11535(4) 0.34077(3) 0.02260(19) Uani 0.859(2) 1 d D . P A 1
O8 O 0.1074(3) 0.1127(3) 0.3257(3) 0.0382(12) Uani 0.859(2) 1 d D . P A 1
O9 O 0.25231(15) 0.18402(13) 0.39078(12) 0.0304(5) Uani 0.859(2) 1 d D . P A 1
O10 O 0.2540(3) 0.0987(2) 0.27588(18) 0.0334(6) Uani 0.859(2) 1 d D . P A 1
C28 C 0.2437(2) 0.01801(17) 0.39868(14) 0.0217(5) Uani 0.859(2) 1 d D . P A 1
F4 F 0.21575(18) 0.02548(13) 0.46731(12) 0.0374(5) Uani 0.859(2) 1 d D . P A 1
F5 F 0.33553(13) 0.00494(14) 0.41355(11) 0.0430(5) Uani 0.859(2) 1 d D . P A 1
F6 F 0.20162(14) -0.05353(11) 0.36536(10) 0.0389(5) Uani 0.859(2) 1 d D . P A 1
S2A S 0.2841(5) 0.0596(6) 0.4004(4) 0.066(2) Uiso 0.141(2) 1 d D U P A 2
O8A O 0.3043(14) 0.1546(10) 0.4190(11) 0.082(6) Uiso 0.141(2) 1 d D U P A 2
O9A O 0.2345(17) 0.0166(15) 0.4506(12) 0.084(11) Uiso 0.141(2) 1 d D U P A 2
O10A O 0.3604(12) 0.0173(14) 0.3758(12) 0.091(7) Uiso 0.141(2) 1 d D U P A 2
C28A C 0.1963(12) 0.0687(14) 0.3124(10) 0.112(13) Uiso 0.141(2) 1 d D U P A 2
F4A F 0.1228(13) 0.1193(17) 0.3248(15) 0.038(7) Uiso 0.141(2) 1 d D U P A 2
F5A F 0.1647(13) -0.0078(11) 0.2887(10) 0.100(6) Uiso 0.141(2) 1 d D U P A 2
F6A F 0.2348(16) 0.1071(16) 0.2593(10) 0.078(10) Uiso 0.141(2) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.3774(6) . ?
Fe1 P2 2.3590(6) . ?
Fe1 C23 1.828(2) . ?
Fe1 C24 1.831(2) . ?
Fe1 C25 1.826(2) . ?
Fe1 C26 1.842(2) . ?
P1 P2 2.1684(7) . ?
P1 C1 1.853(2) . ?
P2 C12 1.845(2) . ?
O1 C23 1.131(3) . ?
O2 C24 1.122(3) . ?
O3 C25 1.130(3) . ?
O4 C26 1.125(3) . ?
N1 C1 1.353(3) . ?
N1 C2 1.393(3) . ?
N1 C4 1.488(3) . ?
N2 C1 1.359(2) . ?
N2 C3 1.388(3) . ?
N2 C7 1.486(3) . ?
N3 C12 1.357(2) . ?
N3 C13 1.388(3) . ?
N3 C15 1.489(3) . ?
N4 C12 1.354(3) . ?
N4 C14 1.390(2) . ?
N4 C18 1.489(2) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA C15 1.523(3) . ?
C2 C3 1.351(3) . ?
C2 C10 1.497(3) . ?
C3 C11 1.502(3) . ?
C4 H4 0.9800 . ?
C4 C5 1.530(3) . ?
C4 C6 1.528(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.525(3) . ?
C7 C9 1.523(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.362(3) . ?
C13 C21 1.494(3) . ?
C14 C22 1.495(3) . ?
C15 H15 0.9800 . ?
C15 C16 1.524(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.505(4) . ?
C18 C20 1.510(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
S1 O5 1.4357(17) . ?
S1 O6 1.4312(19) . ?
S1 O7 1.4414(17) . ?
S1 C27 1.831(2) . ?
F1 C27 1.328(3) . ?
F2 C27 1.335(3) . ?
F3 C27 1.329(3) . ?
S2 O8 1.456(5) . ?
S2 O9 1.437(2) . ?
S2 O10 1.442(2) . ?
S2 C28 1.827(3) . ?
C28 F4 1.365(3) . ?
C28 F5 1.314(3) . ?
C28 F6 1.337(3) . ?
S2A O8A 1.509(14) . ?
S2A O9A 1.412(14) . ?
S2A O10A 1.415(13) . ?
S2A C28A 1.826(14) . ?
C28A F4A 1.363(17) . ?
C28A F5A 1.299(16) . ?
C28A F6A 1.324(17) . ?

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
P2 Fe1 P1 54.490(19) . . ?
C23 Fe1 P1 90.13(7) . . ?
C23 Fe1 P2 85.46(7) . . ?
C23 Fe1 C24 174.09(9) . . ?
C23 Fe1 C26 91.18(9) . . ?
C24 Fe1 P1 84.67(7) . . ?
C24 Fe1 P2 89.23(7) . . ?
C24 Fe1 C26 92.51(10) . . ?
C25 Fe1 P1 102.48(7) . . ?
C25 Fe1 P2 156.80(7) . . ?
C25 Fe1 C23 92.44(10) . . ?
C25 Fe1 C24 91.42(10) . . ?
C25 Fe1 C26 100.48(10) . . ?
C26 Fe1 P1 156.92(7) . . ?
C26 Fe1 P2 102.66(7) . . ?
P2 P1 Fe1 62.32(2) . . ?
C1 P1 Fe1 108.64(7) . . ?
C1 P1 P2 101.19(7) . . ?
P1 P2 Fe1 63.19(2) . . ?
C12 P2 Fe1 109.62(6) . . ?
C12 P2 P1 103.33(7) . . ?
C1 N1 C2 109.09(18) . . ?
C1 N1 C4 125.04(17) . . ?
C2 N1 C4 125.78(18) . . ?
C1 N2 C3 109.33(18) . . ?
C1 N2 C7 123.50(17) . . ?
C3 N2 C7 126.93(18) . . ?
C12 N3 C13 109.76(17) . . ?
C12 N3 C15 123.73(17) . . ?
C13 N3 C15 126.42(17) . . ?
C12 N4 C14 109.35(16) . . ?
C12 N4 C18 124.84(16) . . ?
C14 N4 C18 125.76(17) . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C15 C0AA H0AA 109.5 . . ?
C15 C0AA H0AB 109.5 . . ?
C15 C0AA H0AC 109.5 . . ?
N1 C1 P1 131.41(15) . . ?
N1 C1 N2 106.94(17) . . ?
N2 C1 P1 121.37(15) . . ?
N1 C2 C10 125.1(2) . . ?
C3 C2 N1 107.46(19) . . ?
C3 C2 C10 127.4(2) . . ?
N2 C3 C11 125.4(2) . . ?
C2 C3 N2 107.15(18) . . ?
C2 C3 C11 127.5(2) . . ?
N1 C4 H4 106.5 . . ?
N1 C4 C5 111.17(19) . . ?
N1 C4 C6 112.19(18) . . ?
C5 C4 H4 106.5 . . ?
C6 C4 H4 106.5 . . ?
C6 C4 C5 113.38(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7 106.7 . . ?
N2 C7 C8 111.8(2) . . ?
N2 C7 C9 110.56(17) . . ?
C8 C7 H7 106.7 . . ?
C9 C7 H7 106.7 . . ?
C9 C7 C8 113.81(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 P2 120.68(15) . . ?
N4 C12 P2 131.63(14) . . ?
N4 C12 N3 106.80(16) . . ?
N3 C13 C21 125.67(19) . . ?
C14 C13 N3 106.73(17) . . ?
C14 C13 C21 127.55(19) . . ?
N4 C14 C22 125.49(18) . . ?
C13 C14 N4 107.36(17) . . ?
C13 C14 C22 127.09(18) . . ?
N3 C15 C0AA 110.74(19) . . ?
N3 C15 H15 106.8 . . ?
N3 C15 C16 111.36(18) . . ?
C0AA C15 H15 106.8 . . ?
C0AA C15 C16 113.84(18) . . ?
C16 C15 H15 106.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C18 H18 106.2 . . ?
N4 C18 C19 111.42(19) . . ?
N4 C18 C20 111.33(18) . . ?
C19 C18 H18 106.2 . . ?
C19 C18 C20 114.9(2) . . ?
C20 C18 H18 106.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 Fe1 177.2(2) . . ?
O2 C24 Fe1 178.0(2) . . ?
O3 C25 Fe1 179.0(2) . . ?
O4 C26 Fe1 178.73(19) . . ?
O5 S1 O7 114.45(12) . . ?
O5 S1 C27 102.28(11) . . ?
O6 S1 O5 115.25(12) . . ?
O6 S1 O7 115.44(11) . . ?
O6 S1 C27 103.32(11) . . ?
O7 S1 C27 103.58(10) . . ?
F1 C27 S1 111.61(16) . . ?
F1 C27 F2 106.84(19) . . ?
F1 C27 F3 107.68(19) . . ?
F2 C27 S1 112.08(15) . . ?
F3 C27 S1 111.26(15) . . ?
F3 C27 F2 107.10(19) . . ?
O8 S2 C28 103.3(2) . . ?
O9 S2 O8 115.4(2) . . ?
O9 S2 O10 115.64(15) . . ?
O9 S2 C28 102.20(12) . . ?
O10 S2 O8 115.5(2) . . ?
O10 S2 C28 101.73(17) . . ?
F4 C28 S2 110.46(18) . . ?
F5 C28 S2 112.67(19) . . ?
F5 C28 F4 106.7(2) . . ?
F5 C28 F6 108.6(2) . . ?
F6 C28 S2 111.67(18) . . ?
F6 C28 F4 106.4(2) . . ?
O8A S2A C28A 100.9(10) . . ?
O9A S2A O8A 114.2(12) . . ?
O9A S2A O10A 120.0(13) . . ?
O9A S2A C28A 103.4(11) . . ?
O10A S2A O8A 112.4(11) . . ?
O10A S2A C28A 102.7(10) . . ?
F4A C28A S2A 109.6(14) . . ?
F5A C28A S2A 110.7(13) . . ?
F5A C28A F4A 109.4(15) . . ?
F5A C28A F6A 109.6(16) . . ?
F6A C28A S2A 109.6(13) . . ?
F6A C28A F4A 107.9(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1 C1 N1 -108.57(19) . . . . ?
Fe1 P1 C1 N2 78.30(17) . . . . ?
Fe1 P2 C12 N3 81.14(16) . . . . ?
Fe1 P2 C12 N4 -111.14(19) . . . . ?
P1 P2 C12 N3 147.08(15) . . . . ?
P1 P2 C12 N4 -45.2(2) . . . . ?
P2 P1 C1 N1 -44.2(2) . . . . ?
P2 P1 C1 N2 142.64(15) . . . . ?
N1 C2 C3 N2 0.3(2) . . . . ?
N1 C2 C3 C11 -178.4(2) . . . . ?
N3 C13 C14 N4 0.2(2) . . . . ?
N3 C13 C14 C22 -177.0(2) . . . . ?
C1 N1 C2 C3 0.7(2) . . . . ?
C1 N1 C2 C10 179.0(2) . . . . ?
C1 N1 C4 C5 110.2(2) . . . . ?
C1 N1 C4 C6 -121.6(2) . . . . ?
C1 N2 C3 C2 -1.2(2) . . . . ?
C1 N2 C3 C11 177.6(2) . . . . ?
C1 N2 C7 C8 -123.8(2) . . . . ?
C1 N2 C7 C9 108.2(2) . . . . ?
C2 N1 C1 P1 -175.33(16) . . . . ?
C2 N1 C1 N2 -1.5(2) . . . . ?
C2 N1 C4 C5 -73.5(3) . . . . ?
C2 N1 C4 C6 54.7(3) . . . . ?
C3 N2 C1 P1 176.26(15) . . . . ?
C3 N2 C1 N1 1.6(2) . . . . ?
C3 N2 C7 C8 62.4(3) . . . . ?
C3 N2 C7 C9 -65.6(3) . . . . ?
C4 N1 C1 P1 1.5(3) . . . . ?
C4 N1 C1 N2 175.35(18) . . . . ?
C4 N1 C2 C3 -176.0(2) . . . . ?
C4 N1 C2 C10 2.2(3) . . . . ?
C7 N2 C1 P1 1.5(3) . . . . ?
C7 N2 C1 N1 -173.10(18) . . . . ?
C7 N2 C3 C2 173.3(2) . . . . ?
C7 N2 C3 C11 -7.9(4) . . . . ?
C10 C2 C3 N2 -177.9(2) . . . . ?
C10 C2 C3 C11 3.3(4) . . . . ?
C12 N3 C13 C14 -0.4(2) . . . . ?
C12 N3 C13 C21 -178.0(2) . . . . ?
C12 N3 C15 C0AA -114.3(2) . . . . ?
C12 N3 C15 C16 118.0(2) . . . . ?
C12 N4 C14 C13 0.0(2) . . . . ?
C12 N4 C14 C22 177.3(2) . . . . ?
C12 N4 C18 C19 116.4(2) . . . . ?
C12 N4 C18 C20 -114.0(2) . . . . ?
C13 N3 C12 P2 170.84(14) . . . . ?
C13 N3 C12 N4 0.4(2) . . . . ?
C13 N3 C15 C0AA 69.7(3) . . . . ?
C13 N3 C15 C16 -58.1(3) . . . . ?
C14 N4 C12 P2 -169.24(16) . . . . ?
C14 N4 C12 N3 -0.3(2) . . . . ?
C14 N4 C18 C19 -66.6(3) . . . . ?
C14 N4 C18 C20 63.0(3) . . . . ?
C15 N3 C12 P2 -5.8(3) . . . . ?
C15 N3 C12 N4 -176.24(18) . . . . ?
C15 N3 C13 C14 176.13(19) . . . . ?
C15 N3 C13 C21 -1.5(3) . . . . ?
C18 N4 C12 P2 8.2(3) . . . . ?
C18 N4 C12 N3 177.17(18) . . . . ?
C18 N4 C14 C13 -177.38(19) . . . . ?
C18 N4 C14 C22 -0.1(3) . . . . ?
C21 C13 C14 N4 177.8(2) . . . . ?
C21 C13 C14 C22 0.6(4) . . . . ?
O5 S1 C27 F1 56.15(19) . . . . ?
O5 S1 C27 F2 175.95(17) . . . . ?
O5 S1 C27 F3 -64.16(19) . . . . ?
O6 S1 C27 F1 176.16(16) . . . . ?
O6 S1 C27 F2 -64.04(19) . . . . ?
O6 S1 C27 F3 55.85(19) . . . . ?
O7 S1 C27 F1 -63.08(18) . . . . ?
O7 S1 C27 F2 56.72(19) . . . . ?
O7 S1 C27 F3 176.61(16) . . . . ?
O8 S2 C28 F4 -65.7(3) . . . . ?
O8 S2 C28 F5 175.1(3) . . . . ?
O8 S2 C28 F6 52.5(3) . . . . ?
O9 S2 C28 F4 54.4(2) . . . . ?
O9 S2 C28 F5 -64.8(2) . . . . ?
O9 S2 C28 F6 172.69(18) . . . . ?
O10 S2 C28 F4 174.2(2) . . . . ?
O10 S2 C28 F5 55.0(2) . . . . ?
O10 S2 C28 F6 -67.5(2) . . . . ?
O8A S2A C28A F4A -55.5(17) . . . . ?
O8A S2A C28A F5A -176.2(15) . . . . ?
O8A S2A C28A F6A 62.7(17) . . . . ?
O9A S2A C28A F4A 62.9(19) . . . . ?
O9A S2A C28A F5A -57.9(18) . . . . ?
O9A S2A C28A F6A -178.9(18) . . . . ?
O10A S2A C28A F4A -171.7(17) . . . . ?
O10A S2A C28A F5A 67.6(17) . . . . ?
O10A S2A C28A F6A -53.4(18) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.812
_oxdiff_exptl_absorpt_empirical_full_min 0.458
####################################################################### 
# 
# 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_14OTf2
_database_code_depnum_ccdc_archive 'CCDC 1884159'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dersden
Germany
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H70 N4 P4 Pt, 2(C F3 O3 S), 3(C6 H5 F)'
_chemical_formula_sum            'C78 H85 F9 N4 O6 P4 Pt S2'
_chemical_formula_weight         1728.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C312 H340 F36 N16 O24 P16 Pd4 S8 '
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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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'

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

_cell_length_a                   14.98968(8)
_cell_length_b                   19.89396(13)
_cell_length_c                   25.71449(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.6799(5)
_cell_angle_gamma                90
_cell_volume                     7664.88(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33605
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      76.4240
_cell_measurement_theta_min      2.7940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.371
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 16 0.0194
0 -4 -16 0.0194
9 4 -1 0.1104
-9 -3 3 0.1296
-6 -5 -12 0.0846
0 -12 7 0.0166
-6 8 -9 0.0950
-3 -12 4 0.0445
0 -12 -5 0.0185
0 9 -12 0.0199
0 13 -2 0.0154
0 10 10 0.0121

_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.034
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0018 3.9983 15.9868 -0.8382 0.3858 0.4040
-0.0018 -3.9983 -15.9868 0.8382 -0.3858 -0.4040
8.9977 4.0027 -1.0078 0.3090 -0.1222 0.9176
-8.9974 -3.0031 3.0064 -0.4050 0.2051 -0.8523
-5.9998 -5.0008 -11.9839 0.4721 -0.1662 -0.9070
-0.0013 -11.9957 6.9872 -0.6070 -0.7852 -0.2289
-5.9975 7.9944 -8.9802 0.5291 0.7561 -0.4698
-3.0006 -11.9971 3.9937 -0.4975 -0.6745 -0.5550
-0.0022 -11.9955 -5.0013 0.0741 -0.8664 -0.4434
0.0005 8.9969 -11.9840 0.8384 0.5432 0.0510
0.0018 12.9953 -1.9915 0.3407 0.8884 0.3478
-0.1977 9.9961 9.9958 -0.3969 0.7703 0.4556

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            57628
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.778
_diffrn_reflns_theta_min         2.809
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00  -2.00   0.50    4.25    --  -38.50 125.00 -60.00  184
  2  ω    -61.00  34.00   0.50    4.25    --  -38.50  38.00-180.00  190
  3  ω   -109.00 -12.00   0.50    4.25    --  -38.50 -57.00-180.00  194
  4  ω      1.00  82.00   0.50    4.25    --   42.50 -99.00  60.00  162
  5  ω     30.00 109.00   0.50   17.00    --  111.00 -94.00 -30.00  158
  6  ω     40.00 135.00   0.50   17.00    --  111.00 -45.00  30.00  190
  7  ω     90.00 176.00   0.50   17.00    --  111.00  30.00 -90.00  172
  8  ω     94.00 149.00   0.50   17.00    --  111.00 125.00 120.00  110
  9  ω     42.00  98.00   0.50   17.00    --  111.00 -94.00 -90.00  112
 10  ω     87.00 178.00   0.50   17.00    --  111.00  45.00 -60.00  182
 11  ω     90.00 129.00   0.50   17.00    --  111.00  45.00-150.00   78
 12  ω     53.00 105.00   0.50   17.00    --  111.00 -94.00-150.00  104
 13  ω     92.00 174.00   0.50   17.00    --  111.00  45.00  60.00  164
 14  ω     44.00 107.00   0.50   17.00    --  111.00-125.00-180.00  126
 15  ω     47.00 115.00   0.50   17.00    --  111.00-125.00  30.00  136
 16  ω     40.00 121.00   0.50   17.00    --  111.00-125.00-150.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0201893000
_diffrn_orient_matrix_UB_12      0.0175073000
_diffrn_orient_matrix_UB_13      -0.0568120000
_diffrn_orient_matrix_UB_21      -0.0436995000
_diffrn_orient_matrix_UB_22      0.0694106000
_diffrn_orient_matrix_UB_23      0.0067805000
_diffrn_orient_matrix_UB_31      0.0908638000
_diffrn_orient_matrix_UB_32      0.0294891000
_diffrn_orient_matrix_UB_33      0.0178850000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14507
_reflns_number_total             15980
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         15980
_refine_ls_number_restraints     649
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+5.5025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F8A-C67A \\sim F8B-C70A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
S2A \\sim S2B \\sim F4A \\sim F4B \\sim F5A \\sim F5B \\sim F6A \\sim F6B \\sim
O4A \\sim O5A \\sim O6A \\sim O6B \\sim C60A \\sim C60B: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
F9A \\sim C73A \\sim C74A \\sim C75A \\sim C76A \\sim C77A \\sim C78A \\sim F9B
\\sim C73B \\sim C74B \\sim C75B \\sim C76B \\sim C77B \\sim C78B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
O1A \\sim O2A \\sim O3A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O1A \\sim O1B \\sim O2A \\sim O2B \\sim O3A \\sim O3B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
F7A \\sim C61A \\sim C62A \\sim C63A \\sim C64A \\sim C65A \\sim C66A \\sim F7B
\\sim C61B \\sim C62B \\sim C63B \\sim C64B \\sim C65B \\sim C66B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(S2B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(O6B)=Sof(C60B)=1-FVAR(1)
 Sof(S2A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O6A)=Sof(C60A)=FVAR(1)
 Sof(F9B)=Sof(C78B)=Sof(H78B)=Sof(C73B)=Sof(C74B)=Sof(H74B)=Sof(C75B)=
 Sof(H75B)=Sof(C76B)=Sof(H76B)=Sof(C77B)=Sof(H77B)=1-FVAR(2)
 Sof(F9A)=Sof(C73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=Sof(H75A)=Sof(C76A)=
 Sof(H76A)=Sof(C77A)=Sof(H77A)=Sof(C78A)=Sof(H78A)=FVAR(2)
 Sof(F8B)=Sof(H67A)=1-FVAR(3)
 Sof(F8A)=Sof(H70A)=FVAR(3)
 Sof(F7B)=Sof(C66B)=Sof(H66B)=Sof(C61B)=Sof(C62B)=Sof(H62B)=Sof(C63B)=
 Sof(H63B)=Sof(C64B)=Sof(H64B)=Sof(C65B)=Sof(H65B)=1-FVAR(4)
 Sof(F7A)=Sof(C61A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=
 Sof(H64A)=Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=FVAR(4)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=1-FVAR(5)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C4A(H4A), C9A(H9A), C15A(H15A), C20A(H20A)
5.b Aromatic/amide H refined with riding coordinates:
 C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C30A(H30A),
 C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A), C36A(H36A), C37A(H37A),
 C38A(H38A), C39A(H39A), C40A(H40A), C42A(H42A), C43A(H43A), C44A(H44A),
 C45A(H45A), C46A(H46A), C48A(H48A), C49A(H49A), C50A(H50A), C51A(H51A),
 C52A(H52A), C54A(H54A), C55A(H55A), C56A(H56A), C57A(H57A), C58A(H58A),
 C62A(H62A), C63A(H63A), C64A(H64A), C65A(H65A), C66A(H66A), C66B(H66B),
 C62B(H62B), C63B(H63B), C64B(H64B), C65B(H65B), C67A(H67A), C68A(H68A),
 C69A(H69A), C70A(H70A), C71A(H71A), C72A(H72A), C74A(H74A), C75A(H75A),
 C76A(H76A), C77A(H77A), C78A(H78A), C78B(H78B), C74B(H74B), C75B(H75B),
 C76B(H76B), C77B(H77B)
5.c Fitted hexagon refined as free rotating group:
 C61A(C62A,C63A,C64A,C65A,C66A), C66B(C61B,C62B,C63B,C64B,C65B), C73A(C74A,
 C75A,C76A,C77A,C78A), C78B(C73B,C74B,C75B,C76B,C77B)
5.d Idealised Me refined as rotating group:
 C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,
 H8AC), C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11C), C16A(H16A,H16B,H16C),
 C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C), C21A(H21A,
 H21B,H21C), C22A(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1A Pt 0.72206(2) 0.72777(2) 0.59685(2) 0.02427(4) Uani 1 1 d . . . . .
P1A P 0.64057(4) 0.63650(3) 0.55779(2) 0.02653(12) Uani 1 1 d . . . . .
P2A P 0.60992(5) 0.73692(3) 0.53127(3) 0.02879(13) Uani 1 1 d . . . . .
P3A P 0.76445(4) 0.83909(3) 0.60881(3) 0.02892(13) Uani 1 1 d . . . . .
P4A P 0.79651(4) 0.66968(3) 0.66316(2) 0.02691(12) Uani 1 1 d . . . . .
N1A N 0.64194(16) 0.59089(12) 0.45415(9) 0.0335(5) Uani 1 1 d . . . . .
N2A N 0.77851(16) 0.60171(13) 0.48424(9) 0.0344(5) Uani 1 1 d . . . . .
N3A N 0.46345(15) 0.74555(12) 0.60597(9) 0.0316(5) Uani 1 1 d . . . . .
N4A N 0.45478(16) 0.81060(12) 0.53755(10) 0.0369(5) Uani 1 1 d . . . . .
C1A C 0.69243(18) 0.61172(14) 0.49575(10) 0.0315(5) Uani 1 1 d . . . . .
C2A C 0.6981(2) 0.56744(16) 0.41605(11) 0.0400(6) Uani 1 1 d . . . . .
C3A C 0.7826(2) 0.57375(18) 0.43449(11) 0.0429(7) Uani 1 1 d . . . . .
C4A C 0.5428(2) 0.59454(15) 0.45056(11) 0.0374(6) Uani 1 1 d . . . . .
H4A H 0.5224 0.6062 0.4853 0.045 Uiso 1 1 calc R . . . .
C5A C 0.5017(2) 0.52677(17) 0.43640(12) 0.0434(7) Uani 1 1 d . . . . .
H5AA H 0.5043 0.5199 0.3995 0.065 Uiso 1 1 calc GR . . . .
H5AB H 0.4405 0.5259 0.4465 0.065 Uiso 1 1 calc GR . . . .
H5AC H 0.5342 0.4917 0.4542 0.065 Uiso 1 1 calc GR . . . .
C6A C 0.5120(2) 0.65095(17) 0.41393(12) 0.0457(7) Uani 1 1 d . . . . .
H6AA H 0.5388 0.6925 0.4250 0.069 Uiso 1 1 calc GR . . . .
H6AB H 0.4482 0.6549 0.4145 0.069 Uiso 1 1 calc GR . . . .
H6AC H 0.5296 0.6408 0.3792 0.069 Uiso 1 1 calc GR . . . .
C7A C 0.6668(3) 0.53802(19) 0.36471(12) 0.0506(8) Uani 1 1 d . . . . .
H7AA H 0.6434 0.4938 0.3702 0.076 Uiso 1 1 calc GR . . . .
H7AB H 0.7161 0.5355 0.3418 0.076 Uiso 1 1 calc GR . . . .
H7AC H 0.6210 0.5661 0.3494 0.076 Uiso 1 1 calc GR . . . .
C8A C 0.8666(3) 0.5538(2) 0.40854(14) 0.0606(10) Uani 1 1 d . . . . .
H8AA H 0.9103 0.5888 0.4130 0.091 Uiso 1 1 calc GR . . . .
H8AB H 0.8543 0.5467 0.3721 0.091 Uiso 1 1 calc GR . . . .
H8AC H 0.8892 0.5130 0.4239 0.091 Uiso 1 1 calc GR . . . .
C9A C 0.85638(19) 0.62086(17) 0.51815(11) 0.0390(6) Uani 1 1 d . . . . .
H9A H 0.8325 0.6356 0.5513 0.047 Uiso 1 1 calc R . . . .
C10A C 0.9179(2) 0.5617(2) 0.53034(14) 0.0537(9) Uani 1 1 d . . . . .
H10A H 0.8827 0.5226 0.5373 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.9550 0.5721 0.5603 0.081 Uiso 1 1 calc GR . . . .
H10C H 0.9547 0.5532 0.5011 0.081 Uiso 1 1 calc GR . . . .
C11A C 0.9047(2) 0.6809(2) 0.49562(13) 0.0508(8) Uani 1 1 d . . . . .
H11A H 0.9268 0.6693 0.4621 0.076 Uiso 1 1 calc GR . . . .
H11B H 0.9538 0.6933 0.5185 0.076 Uiso 1 1 calc GR . . . .
H11C H 0.8642 0.7180 0.4920 0.076 Uiso 1 1 calc GR . . . .
C12A C 0.50563(19) 0.76263(13) 0.56168(11) 0.0309(5) Uani 1 1 d . . . . .
C13A C 0.3847(2) 0.78215(16) 0.60871(13) 0.0397(7) Uani 1 1 d . . . . .
C14A C 0.3811(2) 0.82342(17) 0.56688(13) 0.0418(7) Uani 1 1 d . . . . .
C15A C 0.49651(19) 0.69534(15) 0.64414(11) 0.0340(6) Uani 1 1 d . . . . .
H15A H 0.5596 0.6877 0.6372 0.041 Uiso 1 1 calc R . . . .
C16A C 0.4920(2) 0.72102(18) 0.70014(12) 0.0419(7) Uani 1 1 d . . . . .
H16A H 0.5103 0.7672 0.7015 0.063 Uiso 1 1 calc GR . . . .
H16B H 0.5310 0.6947 0.7223 0.063 Uiso 1 1 calc GR . . . .
H16C H 0.4319 0.7172 0.7117 0.063 Uiso 1 1 calc GR . . . .
C17A C 0.4490(2) 0.62855(16) 0.63662(12) 0.0392(6) Uani 1 1 d . . . . .
H17A H 0.3881 0.6329 0.6467 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.4784 0.5949 0.6577 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.4505 0.6156 0.6007 0.059 Uiso 1 1 calc GR . . . .
C18A C 0.3160(2) 0.77459(19) 0.64892(15) 0.0494(8) Uani 1 1 d . . . . .
H18A H 0.3022 0.7278 0.6532 0.074 Uiso 1 1 calc GR . . . .
H18B H 0.2629 0.7984 0.6381 0.074 Uiso 1 1 calc GR . . . .
H18C H 0.3384 0.7926 0.6814 0.074 Uiso 1 1 calc GR . . . .
C19A C 0.3100(2) 0.87414(19) 0.55367(16) 0.0545(9) Uani 1 1 d . . . . .
H19A H 0.3367 0.9130 0.5384 0.082 Uiso 1 1 calc GR . . . .
H19B H 0.2805 0.8871 0.5848 0.082 Uiso 1 1 calc GR . . . .
H19C H 0.2674 0.8548 0.5294 0.082 Uiso 1 1 calc GR . . . .
C20A C 0.4781(2) 0.84262(17) 0.48720(14) 0.0465(7) Uani 1 1 d . . . . .
H20A H 0.5276 0.8163 0.4738 0.056 Uiso 1 1 calc R . . . .
C21A C 0.5136(3) 0.9130(2) 0.4953(2) 0.0670(11) Uani 1 1 d . . . . .
H21A H 0.4677 0.9410 0.5090 0.100 Uiso 1 1 calc GR . . . .
H21B H 0.5320 0.9310 0.4626 0.100 Uiso 1 1 calc GR . . . .
H21C H 0.5638 0.9119 0.5193 0.100 Uiso 1 1 calc GR . . . .
C22A C 0.4028(3) 0.8374(2) 0.44653(15) 0.0550(9) Uani 1 1 d . . . . .
H22A H 0.3803 0.7922 0.4457 0.083 Uiso 1 1 calc GR . . . .
H22B H 0.4249 0.8488 0.4130 0.083 Uiso 1 1 calc GR . . . .
H22C H 0.3557 0.8677 0.4552 0.083 Uiso 1 1 calc GR . . . .
C23A C 0.87709(18) 0.85481(14) 0.63570(11) 0.0328(5) Uani 1 1 d . . . . .
C24A C 0.9472(2) 0.86556(16) 0.60227(13) 0.0402(6) Uani 1 1 d . . . . .
H24A H 0.9361 0.8662 0.5665 0.048 Uiso 1 1 calc R . . . .
C25A C 1.0337(2) 0.87537(18) 0.62189(16) 0.0485(8) Uani 1 1 d . . . . .
H25A H 1.0800 0.8824 0.5992 0.058 Uiso 1 1 calc R . . . .
C26A C 1.0509(2) 0.87471(18) 0.67458(15) 0.0483(8) Uani 1 1 d . . . . .
H26A H 1.1085 0.8820 0.6877 0.058 Uiso 1 1 calc R . . . .
C27A C 0.9814(2) 0.86305(17) 0.70827(14) 0.0455(7) Uani 1 1 d . . . . .
H27A H 0.9932 0.8618 0.7440 0.055 Uiso 1 1 calc R . . . .
C28A C 0.8950(2) 0.85323(15) 0.68925(12) 0.0373(6) Uani 1 1 d . . . . .
H28A H 0.8491 0.8456 0.7121 0.045 Uiso 1 1 calc R . . . .
C29A C 0.69134(18) 0.89295(15) 0.64662(12) 0.0349(6) Uani 1 1 d . . . . .
C30A C 0.5997(2) 0.88155(16) 0.64215(13) 0.0399(6) Uani 1 1 d . . . . .
H30A H 0.5784 0.8436 0.6246 0.048 Uiso 1 1 calc R . . . .
C31A C 0.5398(2) 0.92616(18) 0.66356(15) 0.0474(8) Uani 1 1 d . . . . .
H31A H 0.4787 0.9186 0.6597 0.057 Uiso 1 1 calc R . . . .
C32A C 0.5708(2) 0.98178(18) 0.69061(15) 0.0491(8) Uani 1 1 d . . . . .
H32A H 0.5307 1.0121 0.7045 0.059 Uiso 1 1 calc R . . . .
C33A C 0.6613(2) 0.99230(19) 0.69695(17) 0.0548(9) Uani 1 1 d . . . . .
H33A H 0.6821 1.0292 0.7159 0.066 Uiso 1 1 calc R . . . .
C34A C 0.7218(2) 0.94826(17) 0.67521(15) 0.0470(8) Uani 1 1 d . . . . .
H34A H 0.7828 0.9557 0.6798 0.056 Uiso 1 1 calc R . . . .
C35A C 0.76948(19) 0.88574(15) 0.54758(12) 0.0360(6) Uani 1 1 d . . . . .
C36A C 0.7709(2) 0.85383(17) 0.49972(12) 0.0413(6) Uani 1 1 d . . . . .
H36A H 0.7651 0.8073 0.4979 0.050 Uiso 1 1 calc R . . . .
C37A C 0.7810(2) 0.8907(2) 0.45434(14) 0.0514(8) Uani 1 1 d . . . . .
H37A H 0.7814 0.8686 0.4225 0.062 Uiso 1 1 calc R . . . .
C38A C 0.7905(3) 0.9593(2) 0.45598(15) 0.0551(9) Uani 1 1 d . . . . .
H38A H 0.7964 0.9837 0.4254 0.066 Uiso 1 1 calc R . . . .
C39A C 0.7910(3) 0.9915(2) 0.50343(16) 0.0573(9) Uani 1 1 d . . . . .
H39A H 0.7986 1.0379 0.5050 0.069 Uiso 1 1 calc R . . . .
C40A C 0.7804(2) 0.95520(17) 0.54889(14) 0.0490(8) Uani 1 1 d . . . . .
H40A H 0.7805 0.9776 0.5807 0.059 Uiso 1 1 calc R . . . .
C41A C 0.91400(18) 0.64765(14) 0.65760(10) 0.0313(5) Uani 1 1 d . . . . .
C42A C 0.96812(19) 0.69061(16) 0.63020(13) 0.0388(6) Uani 1 1 d . . . . .
H42A H 0.9435 0.7277 0.6131 0.047 Uiso 1 1 calc R . . . .
C43A C 1.0591(2) 0.67830(19) 0.62817(16) 0.0513(8) Uani 1 1 d . . . . .
H43A H 1.0952 0.7067 0.6092 0.062 Uiso 1 1 calc R . . . .
C44A C 1.0962(2) 0.62362(19) 0.65441(15) 0.0503(8) Uani 1 1 d . . . . .
H44A H 1.1573 0.6159 0.6536 0.060 Uiso 1 1 calc R . . . .
C45A C 1.0426(2) 0.58080(17) 0.68173(13) 0.0432(7) Uani 1 1 d . . . . .
H45A H 1.0677 0.5442 0.6993 0.052 Uiso 1 1 calc R . . . .
C46A C 0.9516(2) 0.59189(16) 0.68315(11) 0.0375(6) Uani 1 1 d . . . . .
H46A H 0.9154 0.5624 0.7010 0.045 Uiso 1 1 calc R . . . .
C47A C 0.7924(2) 0.71322(15) 0.72531(11) 0.0342(6) Uani 1 1 d . . . . .
C48A C 0.8597(2) 0.70776(17) 0.76358(11) 0.0426(7) Uani 1 1 d . . . . .
H48A H 0.9091 0.6805 0.7583 0.051 Uiso 1 1 calc R . . . .
C49A C 0.8525(3) 0.7436(2) 0.80993(13) 0.0527(9) Uani 1 1 d . . . . .
H49A H 0.8977 0.7406 0.8353 0.063 Uiso 1 1 calc R . . . .
C50A C 0.7785(3) 0.78338(19) 0.81851(13) 0.0522(9) Uani 1 1 d . . . . .
H50A H 0.7737 0.8064 0.8498 0.063 Uiso 1 1 calc R . . . .
C51A C 0.7121(2) 0.78876(18) 0.78047(13) 0.0460(7) Uani 1 1 d . . . . .
H51A H 0.6625 0.8156 0.7860 0.055 Uiso 1 1 calc R . . . .
C52A C 0.7191(2) 0.75422(16) 0.73403(12) 0.0381(6) Uani 1 1 d . . . . .
H52A H 0.6744 0.7585 0.7084 0.046 Uiso 1 1 calc R . . . .
C53A C 0.74053(18) 0.58968(14) 0.67566(10) 0.0306(5) Uani 1 1 d . . . . .
C54A C 0.6785(2) 0.58287(16) 0.71475(12) 0.0382(6) Uani 1 1 d . . . . .
H54A H 0.6686 0.6184 0.7373 0.046 Uiso 1 1 calc R . . . .
C55A C 0.6314(2) 0.52304(17) 0.72007(13) 0.0438(7) Uani 1 1 d . . . . .
H55A H 0.5895 0.5191 0.7458 0.053 Uiso 1 1 calc R . . . .
C56A C 0.6468(2) 0.46926(17) 0.68706(13) 0.0445(7) Uani 1 1 d . . . . .
H56A H 0.6162 0.4290 0.6912 0.053 Uiso 1 1 calc R . . . .
C57A C 0.7076(2) 0.47578(16) 0.64810(12) 0.0410(6) Uani 1 1 d . . . . .
H57A H 0.7177 0.4399 0.6258 0.049 Uiso 1 1 calc R . . . .
C58A C 0.7539(2) 0.53554(15) 0.64195(11) 0.0363(6) Uani 1 1 d . . . . .
H58A H 0.7941 0.5397 0.6153 0.044 Uiso 1 1 calc R . . . .
S1A S 0.78540(6) 0.51860(5) 0.20955(3) 0.0525(2) Uani 1 1 d . . . . .
F1A F 0.6302(8) 0.4899(7) 0.2411(5) 0.064(2) Uani 0.644(9) 1 d . . P A 1
F1B F 0.6177(12) 0.4768(12) 0.2284(9) 0.063(5) Uani 0.356(9) 1 d . . P A 2
F2A F 0.7219(9) 0.4084(5) 0.2548(4) 0.083(3) Uani 0.644(9) 1 d . . P A 1
F2B F 0.6994(10) 0.4112(5) 0.1881(6) 0.065(3) Uani 0.356(9) 1 d . . P A 2
F3A F 0.6720(6) 0.4262(5) 0.1777(4) 0.090(3) Uani 0.644(9) 1 d . . P A 1
F3B F 0.7266(11) 0.4272(7) 0.2684(5) 0.052(3) Uani 0.356(9) 1 d . . P A 2
O1A O 0.8583(5) 0.4704(3) 0.1894(3) 0.0690(18) Uani 0.644(9) 1 d . U P A 1
O1B O 0.8618(5) 0.4961(6) 0.2089(5) 0.056(3) Uani 0.356(9) 1 d . U P A 2
O2A O 0.8128(4) 0.5385(3) 0.2620(2) 0.0703(17) Uani 0.644(9) 1 d . U P A 1
O2B O 0.7580(7) 0.5741(4) 0.2483(3) 0.058(3) Uani 0.356(9) 1 d . U P A 2
O3A O 0.7549(7) 0.5614(6) 0.1736(4) 0.073(2) Uani 0.644(9) 1 d . U P A 1
O3B O 0.7404(12) 0.5484(9) 0.1580(5) 0.043(2) Uani 0.356(9) 1 d . U P A 2
C59A C 0.7004(2) 0.45669(18) 0.22190(14) 0.0457(7) Uani 1 1 d . . . . .
S2A S 0.28012(8) 0.67446(6) 0.49803(5) 0.0377(4) Uani 0.602(3) 1 d . U P B 1
S2B S 0.30367(12) 0.62637(9) 0.48678(7) 0.0348(5) Uani 0.398(3) 1 d . U P B 2
F4A F 0.2683(4) 0.5436(3) 0.4885(3) 0.0500(12) Uani 0.602(3) 1 d . U P B 1
F4B F 0.1383(4) 0.6267(4) 0.5180(2) 0.0542(14) Uani 0.398(3) 1 d . U P B 2
F5A F 0.1439(3) 0.5926(2) 0.50476(19) 0.0591(11) Uani 0.602(3) 1 d . U P B 1
F5B F 0.2390(4) 0.6155(4) 0.5790(2) 0.0541(14) Uani 0.398(3) 1 d . U P B 2
F6A F 0.2456(3) 0.5808(2) 0.56568(16) 0.0558(10) Uani 0.602(3) 1 d . U P B 1
F6B F 0.2295(9) 0.7220(7) 0.5254(4) 0.048(2) Uani 0.398(3) 1 d . U P B 2
O4A O 0.27021(18) 0.67282(15) 0.44240(9) 0.0542(6) Uani 1 1 d . U . . .
O5A O 0.37705(17) 0.65981(17) 0.51385(10) 0.0607(7) Uani 1 1 d . U . . .
O6A O 0.2176(8) 0.7139(6) 0.5421(3) 0.0553(19) Uani 0.602(3) 1 d . U P B 1
O6B O 0.2957(8) 0.5554(7) 0.4806(6) 0.056(3) Uani 0.398(3) 1 d . U P B 2
C60A C 0.2308(4) 0.5941(3) 0.5146(2) 0.0423(11) Uani 0.602(3) 1 d . U P B 1
C60B C 0.2198(5) 0.6464(4) 0.5345(3) 0.0419(15) Uani 0.398(3) 1 d . U P B 2
F7A F 0.7262(11) 0.7382(6) 0.4122(4) 0.058(2) Uani 0.400(11) 1 d . U P C 1
C61A C 0.6965(11) 0.7500(8) 0.3704(4) 0.072(2) Uani 0.400(11) 1 d . U P C 1
C62A C 0.6381(9) 0.8042(7) 0.3661(4) 0.069(2) Uani 0.400(11) 1 d G U P C 1
H62A H 0.6291 0.8317 0.3947 0.082 Uiso 0.400(11) 1 calc R . P C 1
C63A C 0.5931(7) 0.8170(5) 0.3191(5) 0.073(2) Uani 0.400(11) 1 d G U P C 1
H63A H 0.5540 0.8532 0.3162 0.088 Uiso 0.400(11) 1 calc R . P C 1
C64A C 0.6066(8) 0.7758(6) 0.2764(4) 0.068(2) Uani 0.400(11) 1 d G U P C 1
H64A H 0.5765 0.7844 0.2450 0.082 Uiso 0.400(11) 1 calc R . P C 1
C65A C 0.6650(8) 0.7217(6) 0.2807(4) 0.066(2) Uani 0.400(11) 1 d G U P C 1
H65A H 0.6740 0.6941 0.2521 0.079 Uiso 0.400(11) 1 calc R . P C 1
C66A C 0.7100(10) 0.7088(7) 0.3276(5) 0.066(2) Uani 0.400(11) 1 d G U P C 1
H66A H 0.7491 0.6726 0.3305 0.079 Uiso 0.400(11) 1 calc R . P C 1
F7B F 0.7458(12) 0.7399(8) 0.4124(6) 0.124(4) Uani 0.600(11) 1 d . U P C 2
C66B C 0.7204(6) 0.6953(4) 0.3276(3) 0.0588(16) Uani 0.600(11) 1 d . U P C 2
H66B H 0.7542 0.6584 0.3387 0.071 Uiso 0.600(11) 1 calc R . P C 2
C61B C 0.6979(7) 0.7449(5) 0.3630(2) 0.0621(17) Uani 0.600(11) 1 d G U P C 2
C62B C 0.6474(6) 0.7999(4) 0.3465(3) 0.0695(18) Uani 0.600(11) 1 d G U P C 2
H62B H 0.6324 0.8331 0.3702 0.083 Uiso 0.600(11) 1 calc R . P C 2
C63B C 0.6195(5) 0.8053(3) 0.2947(3) 0.0691(19) Uani 0.600(11) 1 d G U P C 2
H63B H 0.5857 0.8422 0.2836 0.083 Uiso 0.600(11) 1 calc R . P C 2
C64B C 0.6419(5) 0.7557(4) 0.2593(2) 0.070(2) Uani 0.600(11) 1 d G U P C 2
H64B H 0.6232 0.7594 0.2246 0.084 Uiso 0.600(11) 1 calc R . P C 2
C65B C 0.6924(5) 0.7007(4) 0.2758(3) 0.0641(18) Uani 0.600(11) 1 d G U P C 2
H65B H 0.7074 0.6675 0.2521 0.077 Uiso 0.600(11) 1 calc R . P C 2
F8A F 0.6006(4) 0.5541(3) 0.83626(16) 0.122(2) Uani 0.780(9) 1 d D . P D 1
F8B F 0.5750(15) 0.6893(12) 1.0094(7) 0.154(10) Uani 0.220(9) 1 d D . P D 2
C67A C 0.5944(4) 0.5864(4) 0.8789(2) 0.094(2) Uani 1 1 d D . . . .
H67A H 0.5962 0.5621 0.8481 0.113 Uiso 0.220(9) 1 calc R . P D 2
C68A C 0.5274(3) 0.5734(3) 0.9123(2) 0.0802(14) Uani 1 1 d . . . . .
H68A H 0.4846 0.5408 0.9045 0.096 Uiso 1 1 calc R . . . .
C69A C 0.5246(3) 0.6098(3) 0.95785(19) 0.0745(13) Uani 1 1 d . . . . .
H69A H 0.4801 0.6018 0.9815 0.089 Uiso 1 1 calc R . . . .
C70A C 0.5875(3) 0.6575(3) 0.9677(2) 0.0727(12) Uani 1 1 d D . . . .
H70A H 0.5851 0.6826 0.9981 0.087 Uiso 0.780(9) 1 calc R . P D 1
C71A C 0.6544(3) 0.6695(3) 0.9338(3) 0.0832(17) Uani 1 1 d . . . . .
H71A H 0.6970 0.7022 0.9415 0.100 Uiso 1 1 calc R . . . .
C72A C 0.6587(4) 0.6334(4) 0.8888(3) 0.093(2) Uani 1 1 d . . . . .
H72A H 0.7041 0.6408 0.8655 0.111 Uiso 1 1 calc R . . . .
F9A F 0.9057(4) 0.7647(3) 0.3144(3) 0.0833(19) Uani 0.506(7) 1 d . U P E 1
C73A C 0.9506(7) 0.7180(4) 0.3312(4) 0.076(2) Uani 0.506(7) 1 d . U P E 1
C74A C 1.0160(7) 0.7159(4) 0.3707(3) 0.073(2) Uani 0.506(7) 1 d G U P E 1
H74A H 1.0241 0.7524 0.3928 0.088 Uiso 0.506(7) 1 calc R . P E 1
C75A C 1.0693(5) 0.6591(5) 0.3770(3) 0.075(2) Uani 0.506(7) 1 d G U P E 1
H75A H 1.1130 0.6577 0.4034 0.090 Uiso 0.506(7) 1 calc R . P E 1
C76A C 1.0572(5) 0.6044(4) 0.3439(4) 0.075(2) Uani 0.506(7) 1 d G U P E 1
H76A H 1.0928 0.5664 0.3481 0.090 Uiso 0.506(7) 1 calc R . P E 1
C77A C 0.9918(6) 0.6065(4) 0.3044(3) 0.0628(19) Uani 0.506(7) 1 d G U P E 1
H77A H 0.9837 0.5699 0.2823 0.075 Uiso 0.506(7) 1 calc R . P E 1
C78A C 0.9385(6) 0.6633(5) 0.2981(3) 0.071(2) Uani 0.506(7) 1 d G U P E 1
H78A H 0.8947 0.6647 0.2718 0.085 Uiso 0.506(7) 1 calc R . P E 1
F9B F 1.1046(6) 0.5752(5) 0.3774(4) 0.127(3) Uani 0.494(7) 1 d . U P E 2
C78B C 1.0191(7) 0.6057(3) 0.3204(3) 0.073(2) Uani 0.494(7) 1 d . U P E 2
H78B H 1.0256 0.5635 0.3055 0.088 Uiso 0.494(7) 1 calc R . P E 2
C73B C 1.0689(5) 0.6229(3) 0.3649(3) 0.0625(19) Uani 0.494(7) 1 d G U P E 2
C74B C 1.0592(5) 0.6860(4) 0.3872(2) 0.0515(17) Uani 0.494(7) 1 d G U P E 2
H74B H 1.0925 0.6974 0.4169 0.062 Uiso 0.494(7) 1 calc R . P E 2
C75B C 0.9995(7) 0.7320(3) 0.3650(3) 0.065(2) Uani 0.494(7) 1 d G U P E 2
H75B H 0.9930 0.7742 0.3799 0.079 Uiso 0.494(7) 1 calc R . P E 2
C76B C 0.9497(7) 0.7149(5) 0.3206(3) 0.072(2) Uani 0.494(7) 1 d G U P E 2
H76B H 0.9097 0.7457 0.3057 0.087 Uiso 0.494(7) 1 calc R . P E 2
C77B C 0.9594(7) 0.6518(6) 0.2982(3) 0.069(2) Uani 0.494(7) 1 d G U P E 2
H77B H 0.9261 0.6403 0.2685 0.083 Uiso 0.494(7) 1 calc R . P E 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
Pt1A P1A 2.3930(6) . ?
Pt1A P2A 2.3530(7) . ?
Pt1A P3A 2.3218(7) . ?
Pt1A P4A 2.3187(6) . ?
P1A P2A 2.1562(9) . ?
P1A C1A 1.861(3) . ?
P2A C12A 1.841(3) . ?
P3A C23A 1.833(3) . ?
P3A C29A 1.832(3) . ?
P3A C35A 1.831(3) . ?
P4A C41A 1.825(3) . ?
P4A C47A 1.821(3) . ?
P4A C53A 1.832(3) . ?
N1A C1A 1.357(3) . ?
N1A C2A 1.391(4) . ?
N1A C4A 1.489(4) . ?
N2A C1A 1.347(4) . ?
N2A C3A 1.398(3) . ?
N2A C9A 1.486(4) . ?
N3A C12A 1.362(4) . ?
N3A C13A 1.390(4) . ?
N3A C15A 1.476(4) . ?
N4A C12A 1.360(4) . ?
N4A C14A 1.380(4) . ?
N4A C20A 1.493(4) . ?
C2A C3A 1.346(5) . ?
C2A C7A 1.506(4) . ?
C3A C8A 1.496(5) . ?
C4A H4A 0.9800 . ?
C4A C5A 1.522(4) . ?
C4A C6A 1.528(4) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9A 0.9800 . ?
C9A C10A 1.521(5) . ?
C9A C11A 1.520(5) . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C13A C14A 1.353(5) . ?
C13A C18A 1.489(5) . ?
C14A C19A 1.499(4) . ?
C15A H15A 0.9800 . ?
C15A C16A 1.531(4) . ?
C15A C17A 1.517(4) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A H20A 0.9800 . ?
C20A C21A 1.511(5) . ?
C20A C22A 1.519(5) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A C24A 1.394(4) . ?
C23A C28A 1.395(4) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.391(4) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.372(5) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.393(5) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.385(4) . ?
C28A H28A 0.9300 . ?
C29A C30A 1.394(4) . ?
C29A C34A 1.393(4) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.387(4) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.380(5) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.378(5) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.390(5) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.386(4) . ?
C35A C40A 1.392(4) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.390(5) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.372(6) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.378(6) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.388(5) . ?
C40A H40A 0.9300 . ?
C41A C42A 1.385(4) . ?
C41A C46A 1.399(4) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.388(4) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.388(5) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.377(5) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.384(4) . ?
C46A H46A 0.9300 . ?
C47A C48A 1.393(4) . ?
C47A C52A 1.391(4) . ?
C48A H48A 0.9300 . ?
C48A C49A 1.396(4) . ?
C49A H49A 0.9300 . ?
C49A C50A 1.385(6) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.379(5) . ?
C51A H51A 0.9300 . ?
C51A C52A 1.384(4) . ?
C52A H52A 0.9300 . ?
C53A C54A 1.395(4) . ?
C53A C58A 1.400(4) . ?
C54A H54A 0.9300 . ?
C54A C55A 1.393(5) . ?
C55A H55A 0.9300 . ?
C55A C56A 1.389(5) . ?
C56A H56A 0.9300 . ?
C56A C57A 1.381(5) . ?
C57A H57A 0.9300 . ?
C57A C58A 1.388(4) . ?
C58A H58A 0.9300 . ?
S1A O1A 1.554(6) . ?
S1A O1B 1.230(8) . ?
S1A O2A 1.453(5) . ?
S1A O2B 1.550(8) . ?
S1A O3A 1.328(10) . ?
S1A O3B 1.584(15) . ?
S1A C59A 1.807(3) . ?
F1A C59A 1.348(14) . ?
F1B C59A 1.32(2) . ?
F2A C59A 1.313(12) . ?
F2B C59A 1.256(13) . ?
F3A C59A 1.347(9) . ?
F3B C59A 1.379(15) . ?
S2A O4A 1.434(3) . ?
S2A O5A 1.525(3) . ?
S2A O6A 1.686(9) . ?
S2A C60A 1.817(5) . ?
S2B O4A 1.541(3) . ?
S2B O5A 1.446(3) . ?
S2B O6B 1.424(14) . ?
S2B C60B 1.827(8) . ?
F4A C60A 1.339(9) . ?
F4B C60B 1.340(10) . ?
F5A C60A 1.321(7) . ?
F5B C60B 1.323(10) . ?
F6A C60A 1.353(7) . ?
F6B C60B 1.530(15) . ?
F7A C61A 1.177(14) . ?
C61A C62A 1.3900 . ?
C61A C66A 1.3900 . ?
C62A H62A 0.9300 . ?
C62A C63A 1.3900 . ?
C63A H63A 0.9300 . ?
C63A C64A 1.3900 . ?
C64A H64A 0.9300 . ?
C64A C65A 1.3900 . ?
C65A H65A 0.9300 . ?
C65A C66A 1.3900 . ?
C66A H66A 0.9300 . ?
F7B C61B 1.444(16) . ?
C66B H66B 0.9300 . ?
C66B C61B 1.3900 . ?
C66B C65B 1.3900 . ?
C61B C62B 1.3900 . ?
C62B H62B 0.9300 . ?
C62B C63B 1.3900 . ?
C63B H63B 0.9300 . ?
C63B C64B 1.3900 . ?
C64B H64B 0.9300 . ?
C64B C65B 1.3900 . ?
C65B H65B 0.9300 . ?
F8A C67A 1.278(7) . ?
F8B C70A 1.264(11) . ?
C67A H67A 0.9300 . ?
C67A C68A 1.365(8) . ?
C67A C72A 1.362(10) . ?
C68A H68A 0.9300 . ?
C68A C69A 1.379(7) . ?
C69A H69A 0.9300 . ?
C69A C70A 1.355(7) . ?
C70A H70A 0.9300 . ?
C70A C71A 1.368(8) . ?
C71A H71A 0.9300 . ?
C71A C72A 1.365(9) . ?
C72A H72A 0.9300 . ?
F9A C73A 1.220(9) . ?
C73A C74A 1.3900 . ?
C73A C78A 1.3900 . ?
C74A H74A 0.9300 . ?
C74A C75A 1.3900 . ?
C75A H75A 0.9300 . ?
C75A C76A 1.3900 . ?
C76A H76A 0.9300 . ?
C76A C77A 1.3900 . ?
C77A H77A 0.9300 . ?
C77A C78A 1.3900 . ?
C78A H78A 0.9300 . ?
F9B C73B 1.131(11) . ?
C78B H78B 0.9300 . ?
C78B C73B 1.3900 . ?
C78B C77B 1.3900 . ?
C73B C74B 1.3900 . ?
C74B H74B 0.9300 . ?
C74B C75B 1.3900 . ?
C75B H75B 0.9300 . ?
C75B C76B 1.3900 . ?
C76B H76B 0.9300 . ?
C76B C77B 1.3900 . ?
C77B H77B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2A Pt1A P1A 54.03(2) . . ?
P3A Pt1A P1A 156.02(2) . . ?
P3A Pt1A P2A 102.01(2) . . ?
P4A Pt1A P1A 99.16(2) . . ?
P4A Pt1A P2A 152.11(2) . . ?
P4A Pt1A P3A 104.72(2) . . ?
P2A P1A Pt1A 62.04(2) . . ?
C1A P1A Pt1A 109.86(9) . . ?
C1A P1A P2A 93.71(9) . . ?
P1A P2A Pt1A 63.93(2) . . ?
C12A P2A Pt1A 108.35(9) . . ?
C12A P2A P1A 107.39(10) . . ?
C23A P3A Pt1A 117.28(9) . . ?
C29A P3A Pt1A 117.55(10) . . ?
C29A P3A C23A 105.00(13) . . ?
C35A P3A Pt1A 112.80(10) . . ?
C35A P3A C23A 100.21(13) . . ?
C35A P3A C29A 101.54(14) . . ?
C41A P4A Pt1A 120.47(9) . . ?
C41A P4A C53A 104.66(13) . . ?
C47A P4A Pt1A 112.36(10) . . ?
C47A P4A C41A 103.92(13) . . ?
C47A P4A C53A 103.41(13) . . ?
C53A P4A Pt1A 110.43(9) . . ?
C1A N1A C2A 108.8(2) . . ?
C1A N1A C4A 124.5(2) . . ?
C2A N1A C4A 126.6(2) . . ?
C1A N2A C3A 109.1(2) . . ?
C1A N2A C9A 125.0(2) . . ?
C3A N2A C9A 125.7(2) . . ?
C12A N3A C13A 109.1(3) . . ?
C12A N3A C15A 124.8(2) . . ?
C13A N3A C15A 126.1(3) . . ?
C12A N4A C14A 109.1(3) . . ?
C12A N4A C20A 123.6(3) . . ?
C14A N4A C20A 127.3(3) . . ?
N1A C1A P1A 121.3(2) . . ?
N2A C1A P1A 130.9(2) . . ?
N2A C1A N1A 107.3(2) . . ?
N1A C2A C7A 124.7(3) . . ?
C3A C2A N1A 107.7(2) . . ?
C3A C2A C7A 127.6(3) . . ?
N2A C3A C8A 125.0(3) . . ?
C2A C3A N2A 107.1(3) . . ?
C2A C3A C8A 127.9(3) . . ?
N1A C4A H4A 107.0 . . ?
N1A C4A C5A 111.6(3) . . ?
N1A C4A C6A 110.9(3) . . ?
C5A C4A H4A 107.0 . . ?
C5A C4A C6A 113.0(2) . . ?
C6A C4A H4A 107.0 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4A C6A H6AA 109.5 . . ?
C4A C6A H6AB 109.5 . . ?
C4A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N2A C9A H9A 106.7 . . ?
N2A C9A C10A 112.5(3) . . ?
N2A C9A C11A 110.7(3) . . ?
C10A C9A H9A 106.7 . . ?
C11A C9A H9A 106.7 . . ?
C11A C9A C10A 113.2(3) . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
C9A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N3A C12A P2A 135.0(2) . . ?
N4A C12A P2A 118.2(2) . . ?
N4A C12A N3A 106.8(2) . . ?
N3A C13A C18A 126.0(3) . . ?
C14A C13A N3A 107.0(3) . . ?
C14A C13A C18A 126.9(3) . . ?
N4A C14A C19A 125.1(3) . . ?
C13A C14A N4A 107.9(3) . . ?
C13A C14A C19A 126.9(3) . . ?
N3A C15A H15A 107.0 . . ?
N3A C15A C16A 112.1(2) . . ?
N3A C15A C17A 111.2(2) . . ?
C16A C15A H15A 107.0 . . ?
C17A C15A H15A 107.0 . . ?
C17A C15A C16A 112.2(3) . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C14A C19A H19A 109.5 . . ?
C14A C19A H19B 109.5 . . ?
C14A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
N4A C20A H20A 106.0 . . ?
N4A C20A C21A 111.5(3) . . ?
N4A C20A C22A 112.3(3) . . ?
C21A C20A H20A 106.0 . . ?
C21A C20A C22A 114.2(3) . . ?
C22A C20A H20A 106.0 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C24A C23A P3A 119.8(2) . . ?
C24A C23A C28A 119.0(3) . . ?
C28A C23A P3A 121.1(2) . . ?
C23A C24A H24A 119.7 . . ?
C25A C24A C23A 120.6(3) . . ?
C25A C24A H24A 119.7 . . ?
C24A C25A H25A 119.9 . . ?
C26A C25A C24A 120.2(3) . . ?
C26A C25A H25A 119.9 . . ?
C25A C26A H26A 120.2 . . ?
C25A C26A C27A 119.6(3) . . ?
C27A C26A H26A 120.2 . . ?
C26A C27A H27A 119.6 . . ?
C28A C27A C26A 120.8(3) . . ?
C28A C27A H27A 119.6 . . ?
C23A C28A H28A 120.1 . . ?
C27A C28A C23A 119.7(3) . . ?
C27A C28A H28A 120.1 . . ?
C30A C29A P3A 117.7(2) . . ?
C34A C29A P3A 123.4(2) . . ?
C34A C29A C30A 118.6(3) . . ?
C29A C30A H30A 119.6 . . ?
C31A C30A C29A 120.7(3) . . ?
C31A C30A H30A 119.6 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 120.0(3) . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.1 . . ?
C33A C32A C31A 119.8(3) . . ?
C33A C32A H32A 120.1 . . ?
C32A C33A H33A 119.7 . . ?
C32A C33A C34A 120.5(3) . . ?
C34A C33A H33A 119.7 . . ?
C29A C34A H34A 119.9 . . ?
C33A C34A C29A 120.2(3) . . ?
C33A C34A H34A 119.9 . . ?
C36A C35A P3A 122.3(2) . . ?
C36A C35A C40A 118.1(3) . . ?
C40A C35A P3A 119.4(3) . . ?
C35A C36A H36A 119.7 . . ?
C35A C36A C37A 120.6(3) . . ?
C37A C36A H36A 119.7 . . ?
C36A C37A H37A 119.6 . . ?
C38A C37A C36A 120.8(4) . . ?
C38A C37A H37A 119.6 . . ?
C37A C38A H38A 120.4 . . ?
C37A C38A C39A 119.2(3) . . ?
C39A C38A H38A 120.4 . . ?
C38A C39A H39A 119.8 . . ?
C38A C39A C40A 120.4(4) . . ?
C40A C39A H39A 119.8 . . ?
C35A C40A H40A 119.6 . . ?
C39A C40A C35A 120.9(4) . . ?
C39A C40A H40A 119.6 . . ?
C42A C41A P4A 118.2(2) . . ?
C42A C41A C46A 119.6(3) . . ?
C46A C41A P4A 122.0(2) . . ?
C41A C42A H42A 120.0 . . ?
C41A C42A C43A 120.1(3) . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0(3) . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A C43A 120.1(3) . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A H45A 119.8 . . ?
C44A C45A C46A 120.3(3) . . ?
C46A C45A H45A 119.8 . . ?
C41A C46A H46A 120.1 . . ?
C45A C46A C41A 119.8(3) . . ?
C45A C46A H46A 120.1 . . ?
C48A C47A P4A 122.7(2) . . ?
C52A C47A P4A 117.9(2) . . ?
C52A C47A C48A 119.4(3) . . ?
C47A C48A H48A 120.3 . . ?
C47A C48A C49A 119.4(3) . . ?
C49A C48A H48A 120.3 . . ?
C48A C49A H49A 119.6 . . ?
C50A C49A C48A 120.7(3) . . ?
C50A C49A H49A 119.6 . . ?
C49A C50A H50A 120.2 . . ?
C51A C50A C49A 119.7(3) . . ?
C51A C50A H50A 120.2 . . ?
C50A C51A H51A 119.9 . . ?
C50A C51A C52A 120.1(3) . . ?
C52A C51A H51A 119.9 . . ?
C47A C52A H52A 119.7 . . ?
C51A C52A C47A 120.7(3) . . ?
C51A C52A H52A 119.7 . . ?
C54A C53A P4A 121.9(2) . . ?
C54A C53A C58A 118.8(3) . . ?
C58A C53A P4A 119.0(2) . . ?
C53A C54A H54A 119.9 . . ?
C55A C54A C53A 120.3(3) . . ?
C55A C54A H54A 119.9 . . ?
C54A C55A H55A 119.8 . . ?
C56A C55A C54A 120.3(3) . . ?
C56A C55A H55A 119.8 . . ?
C55A C56A H56A 120.1 . . ?
C57A C56A C55A 119.7(3) . . ?
C57A C56A H56A 120.1 . . ?
C56A C57A H57A 119.8 . . ?
C56A C57A C58A 120.4(3) . . ?
C58A C57A H57A 119.8 . . ?
C53A C58A H58A 119.8 . . ?
C57A C58A C53A 120.5(3) . . ?
C57A C58A H58A 119.8 . . ?
O1A S1A C59A 98.3(3) . . ?
O1B S1A O2B 122.1(7) . . ?
O1B S1A O3B 119.9(8) . . ?
O1B S1A C59A 114.6(5) . . ?
O2A S1A O1A 107.2(4) . . ?
O2A S1A C59A 101.8(2) . . ?
O2B S1A O3B 99.0(7) . . ?
O2B S1A C59A 99.8(3) . . ?
O3A S1A O1A 113.3(5) . . ?
O3A S1A O2A 123.6(5) . . ?
O3A S1A C59A 109.2(5) . . ?
O3B S1A C59A 96.7(6) . . ?
F1A C59A S1A 107.0(6) . . ?
F1B C59A S1A 119.1(10) . . ?
F1B C59A F3B 105.4(13) . . ?
F2A C59A S1A 116.8(6) . . ?
F2A C59A F1A 107.5(9) . . ?
F2A C59A F3A 106.2(6) . . ?
F2B C59A S1A 111.3(8) . . ?
F2B C59A F1B 108.3(10) . . ?
F2B C59A F3B 106.9(8) . . ?
F3A C59A S1A 111.4(5) . . ?
F3A C59A F1A 107.5(6) . . ?
F3B C59A S1A 104.9(7) . . ?
O4A S2A O5A 109.36(17) . . ?
O4A S2A O6A 129.7(4) . . ?
O4A S2A C60A 100.5(2) . . ?
O5A S2A O6A 117.0(4) . . ?
O5A S2A C60A 99.2(2) . . ?
O6A S2A C60A 90.8(4) . . ?
O4A S2B C60B 98.7(3) . . ?
O5A S2B O4A 107.87(19) . . ?
O5A S2B C60B 96.0(3) . . ?
O6B S2B O4A 119.1(7) . . ?
O6B S2B O5A 124.7(6) . . ?
O6B S2B C60B 103.5(5) . . ?
F4A C60A S2A 111.3(4) . . ?
F4A C60A F6A 106.4(6) . . ?
F5A C60A S2A 112.3(4) . . ?
F5A C60A F4A 108.3(5) . . ?
F5A C60A F6A 108.2(5) . . ?
F6A C60A S2A 110.0(4) . . ?
F4B C60B S2B 111.2(6) . . ?
F4B C60B F6B 109.2(8) . . ?
F5B C60B S2B 110.0(6) . . ?
F5B C60B F4B 108.2(7) . . ?
F5B C60B F6B 124.8(8) . . ?
F6B C60B S2B 92.4(6) . . ?
F7A C61A C62A 116.6(12) . . ?
F7A C61A C66A 123.1(12) . . ?
C62A C61A C66A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C61A C66A H66A 120.0 . . ?
C65A C66A C61A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C61B C66B H66B 120.0 . . ?
C61B C66B C65B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C66B C61B F7B 113.8(9) . . ?
C66B C61B C62B 120.0 . . ?
C62B C61B F7B 125.1(8) . . ?
C61B C62B H62B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C62B C63B C64B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C65B C64B C63B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C64B C65B C66B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
F8A C67A C68A 121.2(8) . . ?
F8A C67A C72A 115.9(7) . . ?
C68A C67A H67A 118.5 . . ?
C72A C67A H67A 118.5 . . ?
C72A C67A C68A 122.9(5) . . ?
C67A C68A H68A 120.8 . . ?
C67A C68A C69A 118.4(6) . . ?
C69A C68A H68A 120.8 . . ?
C68A C69A H69A 120.4 . . ?
C70A C69A C68A 119.2(5) . . ?
C70A C69A H69A 120.4 . . ?
F8B C70A C69A 112.9(13) . . ?
F8B C70A C71A 125.6(13) . . ?
C69A C70A H70A 119.2 . . ?
C69A C70A C71A 121.5(6) . . ?
C71A C70A H70A 119.2 . . ?
C70A C71A H71A 119.9 . . ?
C72A C71A C70A 120.1(6) . . ?
C72A C71A H71A 119.9 . . ?
C67A C72A C71A 117.8(5) . . ?
C67A C72A H72A 121.1 . . ?
C71A C72A H72A 121.1 . . ?
F9A C73A C74A 130.7(8) . . ?
F9A C73A C78A 108.5(8) . . ?
C74A C73A C78A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C75A C74A C73A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C74A C75A C76A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
C77A C76A C75A 120.0 . . ?
C77A C76A H76A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C76A C77A C78A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C73A C78A H78A 120.0 . . ?
C77A C78A C73A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C73B C78B H78B 120.0 . . ?
C73B C78B C77B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
F9B C73B C78B 105.5(9) . . ?
F9B C73B C74B 134.0(9) . . ?
C78B C73B C74B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C75B C74B C73B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C76B C75B C74B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C75B C76B C77B 120.0 . . ?
C77B C76B H76B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C76B C77B C78B 120.0 . . ?
C76B C77B H77B 120.0 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.558
_oxdiff_exptl_absorpt_empirical_full_min 0.700
####################################################################### 
# 
# 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_9OTf3
_database_code_depnum_ccdc_archive 'CCDC 1884162'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dersden
Germany
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H60 N6 P7, 3(C F3 O3 S), 0.88(C2 H3 N), 1.69(C H2 Cl2)'
_chemical_formula_sum            'C39.44 H66.01 Cl3.37 F9 N6.88 O9 P7 S3'
_chemical_formula_weight         1384.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         C39.5H66Cl3.3F9N6.9O9P7S3
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'
Cl Cl 0.3639 0.7018 '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'
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'
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'

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

_cell_length_a                   13.83853(13)
_cell_length_b                   17.90754(17)
_cell_length_c                   27.2960(2)
_cell_angle_alpha                101.3965(7)
_cell_angle_beta                 103.3332(8)
_cell_angle_gamma                104.3661(8)
_cell_volume                     6138.77(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    73168
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.2520
_cell_measurement_theta_min      2.6420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.894
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2857
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0522
0 0 1 0.0522
-1 0 1 0.0980
1 0 -1 0.1150
0 -1 0 0.2078
0 1 0 0.1748
1 -1 0 0.1619
-1 1 0 0.1797

_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.104
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0005 -0.0002 -0.9993 -0.0551 -0.0243 -0.0003
0.0005 0.0002 0.9993 0.0551 0.0243 0.0003
-0.9998 0.0017 1.0000 -0.0214 0.1102 -0.0346
0.9998 -0.0017 -1.0000 0.0214 -0.1102 0.0346
-0.0015 -0.9992 0.0010 -0.0422 0.0328 0.0751
0.0015 0.9992 -0.0010 0.0422 -0.0328 -0.0751
0.9988 -1.0007 0.0002 0.0343 -0.0531 0.1101
-0.9988 1.0007 -0.0002 -0.0343 0.0531 -0.1101

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            145167
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.878
_diffrn_reflns_theta_min         2.646
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  45.00   0.50    3.00    --   50.00  82.00 -80.12   54
  2  ω     35.00 103.00   0.50    3.00    --   66.00  76.00 -42.11  136
  3  ω    135.00 173.00   0.50   12.00    --  111.00  77.00-120.00   76
  4  ω    148.00 178.00   0.50   12.00    --  111.00  77.00-180.00   60
  5  ω    124.00 176.00   0.50   12.00    --  111.00  77.00-150.00  104
  6  ω    125.00 152.00   0.50   12.00    --  111.00  77.00 -60.00   54
  7  ω    126.00 174.00   0.50   12.00    --  111.00  77.00 -30.00   96
  8  ω    138.00 174.00   0.50   12.00    --  111.00  77.00  30.00   72
  9  ω    141.00 178.00   0.50   12.00    --  111.00  77.00  60.00   74
 10  ω    129.00 178.00   0.50   12.00    --  111.00  77.00 150.00   98
 11  ω    126.00 176.00   0.50   12.00    --  111.00  77.00 120.00  100
 12  ω    126.00 176.00   0.50   12.00    --  111.00  77.00  90.00  100
 13  ω    125.00 178.00   0.50   12.00    --  111.00  77.00   0.00  106
 14  ω    126.00 178.00   0.50   12.00    --  111.00  77.00 -90.00  104
 15  ω    121.00 148.00   0.50    3.00    --   74.00  77.00-161.78   54
 16  ω    115.00 157.00   0.50   12.00    --  111.00  61.00-120.00   84
 17  ω     98.00 125.00   0.50    3.00    --   62.00  77.00-145.49   54
 18  ω     80.00 112.00   0.50   12.00    --  111.00  77.00-120.00   64
 19  ω     84.00 164.00   0.50   12.00    --  111.00  61.00 -90.00  160
 20  ω    102.00 137.00   0.50    3.00    --   74.00  77.00  62.72   70
 21  ω    107.00 132.00   0.50    3.00    --   66.00  76.00 121.27   50
 22  ω    103.00 148.00   0.50    3.00    --   74.00  77.00 157.36   90
 23  ω     83.00 164.00   0.50   12.00    --  111.00  61.00  60.00  162
 24  ω     80.00 107.00   0.50   12.00    --  111.00  77.00 150.00   54
 25  ω     83.00 152.00   0.50   12.00    --  111.00  61.00 150.00  138
 26  ω     83.00 157.00   0.50   12.00    --  111.00  61.00  30.00  148
 27  ω     84.00 145.00   0.50   12.00    --  111.00  61.00  90.00  122
 28  ω     80.00 106.00   0.50   12.00    --  111.00  77.00  60.00   52
 29  ω     80.00 106.00   0.50   12.00    --  111.00  77.00  30.00   52
 30  ω     80.00 120.00   0.50   12.00    --  111.00  77.00   0.00   80
 31  ω     80.00 106.00   0.50   12.00    --  111.00  77.00 -60.00   52
 32  ω     80.00 106.00   0.50   12.00    --  111.00  77.00 -30.00   52
 33  ω     83.00 139.00   0.50   12.00    --  111.00  61.00   0.00  112
 34  ω     80.00 106.00   0.50   12.00    --  111.00  77.00 120.00   52
 35  ω     83.00 151.00   0.50   12.00    --  111.00  61.00 120.00  136
 36  ω     83.00 145.00   0.50   12.00    --  111.00  61.00 -30.00  124
 37  ω     80.00 106.00   0.50   12.00    --  111.00  77.00-150.00   52
 38  ω     83.00 166.00   0.50   12.00    --  111.00  61.00-180.00  166
 39  ω     80.00 135.00   0.50   12.00    --  111.00  77.00-180.00  110
 40  ω     83.00 150.00   0.50   12.00    --  111.00  61.00-150.00  134
 41  ω     80.00 106.00   0.50   12.00    --  111.00  77.00 -90.00   52
 42  ω     83.00 114.00   0.50   12.00    --  111.00  61.00-120.00   62
 43  ω     83.00 163.00   0.50   12.00    --  111.00  61.00 -60.00  160
 44  ω     80.00 106.00   0.50   12.00    --  111.00  77.00  90.00   52
 45  ω     39.00  65.00   0.50    3.00    --   70.00  76.00 -22.49   52
 46  ω     39.00  65.00   0.50    3.00    --   70.00  77.00   6.37   52
 47  ω     43.00  69.00   0.50    3.00    --   74.00  77.00  32.68   52
 48  ω     43.00  82.00   0.50    3.00    --   74.00  77.00  62.72   78
 49  ω     35.00  67.00   0.50    3.00    --   66.00  76.00 121.27   64
 50  ω     43.00  69.00   0.50    3.00    --   74.00  77.00 157.36   52
 51  ω     17.00  45.00   0.50    3.00    --   50.00  82.00  91.26   56
 52  ω     17.00  42.00   0.50    3.00    --   50.00  82.00  33.30   50
 53  ω     22.00  47.00   0.50    3.00    --   54.00  78.00 -22.36   50
 54  ω     17.00  44.00   0.50    3.00    --   50.00  82.00 -44.94   54
 55  ω     22.00  48.00   0.50    3.00    --   54.00  78.00-102.51   52
 56  ω     31.00  57.00   0.50    3.00    --   62.00  77.00-145.49   52
 57  ω     43.00  70.00   0.50    3.00    --   74.00  77.00-161.78   54
 58  ω     43.00  69.00   0.50    3.00    --   74.00  76.00-129.66   52
 59  ω     55.00 104.00   0.50   12.00    --   86.00  74.00 -86.96   98
 60  ω     43.00  69.00   0.50    3.00    --   74.00  76.00 -94.03   52
 61  ω     27.00  53.00   0.50    3.00    --   58.00  77.00-179.26   52
 62  ω     13.00  38.00   0.50    3.00    --   46.00  83.00-179.42   50
 63  ω     -3.00  22.00   0.50    3.00    --   34.00  92.00-116.34   50
 64  ω     41.00 139.00   0.50   12.00    --  111.00 -61.00 -30.00  196
 65  ω     91.00 121.00   0.50   12.00    --  111.00-125.00  90.00   60
 66  ω     73.00 127.00   0.50   12.00    --  111.00-136.00  -8.00  108
 67  ω     61.00 120.00   0.50   12.00    --  111.00-125.00 150.00  118
 68  ω     44.00  71.00   0.50   12.00    --  111.00-125.00  90.00   54
 69  ω     39.00 108.00   0.50   12.00    --  111.00 -94.00 -30.00  138
 70  ω     49.00 109.00   0.50   12.00    --  111.00 -94.00 -90.00  120
 71  ω     69.00 107.00   0.50   12.00    --  111.00-125.00-180.00   76
 72  ω     40.00 106.00   0.50   12.00    --  111.00 -94.00-150.00  132
 73  ω     39.00 121.00   0.50   12.00    --  111.00-125.00-150.00  164
 74  ω     30.00 104.00   0.50    3.00    --   42.50-136.00  -8.00  148
 75  ω      1.00  72.00   0.50    3.00    --   42.50 -99.00 120.00  142
 76  ω    -64.00  31.00   0.50    3.00    --  -38.50  57.00-150.00  190
 77  ω    -89.00  -2.00   0.50    3.00    --  -38.50 -19.00-180.00  174
 78  ω   -109.00 -12.00   0.50    3.00    --  -38.50 -57.00  60.00  194
 79  ω   -110.00 -16.00   0.50    3.00    --  -38.50 -38.00 120.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0765857000
_diffrn_orient_matrix_UB_12      0.0422010000
_diffrn_orient_matrix_UB_13      0.0550796000
_diffrn_orient_matrix_UB_21      -0.0859125000
_diffrn_orient_matrix_UB_22      -0.0326421000
_diffrn_orient_matrix_UB_23      0.0244063000
_diffrn_orient_matrix_UB_31      0.0348370000
_diffrn_orient_matrix_UB_32      -0.0752447000
_diffrn_orient_matrix_UB_33      0.0003390000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24333
_reflns_number_total             25653
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1645
_refine_ls_number_reflns         25653
_refine_ls_number_restraints     434
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+6.7177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1262
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4B-C41B \\sim C41B-Cl3B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
S4A \\sim F10A \\sim F11A \\sim F12A \\sim O10A \\sim O11A \\sim O12A \\sim
C37A \\sim S4B \\sim F10B \\sim F11B \\sim F12B \\sim O10B \\sim O11B \\sim
O12B \\sim C37B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Cl5A \\sim Cl6A \\sim C42A \\sim Cl5B \\sim Cl6B \\sim C42B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
S5B \\sim F13B \\sim F14B \\sim F15B \\sim O13B \\sim O14B \\sim O15B \\sim
C38B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl3A \\sim Cl4A \\sim C41A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
N7 \\sim C43 \\sim C44 \\sim Cl7 \\sim Cl8 \\sim C49: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Cl3A \\sim Cl4A \\sim C41A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
S4C \\sim F10C \\sim F11C \\sim F12C \\sim O10C \\sim O11C \\sim O12C \\sim
C37C: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Same fragment restrains
{S4B, F12B, F11B, F10B, O10B, O12B, O11B, C37B} sigma for 1-2: 0.02, 1-3: 0.02
{S4C, F12C, F10C, F11C, O10C, O12C, O11C, C37C} sigma for 1-2: 0.02, 1-3: 0.02
as
{S4A, F10A, F11A, F12A, O10A, O11A, O12A, C37A}
{N8, C45, C46} sigma for 1-2: 0.02, 1-3: 0.02
{N7, C43, C44} sigma for 1-2: 0.02, 1-3: 0.02
as
{N9, C47, C48}
{Cl10, Cl9, C50} sigma for 1-2: 0.02, 1-3: 0.02
{Cl3B, Cl4B, C41B} sigma for 1-2: 0.02, 1-3: 0.02
{Cl2, Cl1, C40} sigma for 1-2: 0.02, 1-3: 0.02
{Cl7, Cl8, C49} sigma for 1-2: 0.02, 1-3: 0.02
{Cl3A, Cl4A, C41A} sigma for 1-2: 0.02, 1-3: 0.02
as
{Cl11, Cl12, C51}
5. Others
 1*[Sof(S4A)+Sof(F10A)+Sof(F11A)+Sof(F12A)+Sof(O10A)+Sof(O11A)+Sof(O12A)+
 Sof(C37A)]+1*[Sof(S4B)+Sof(F12B)+Sof(F11B)+Sof(F10B)+Sof(O10B)+Sof(O12B)+
 Sof(O11B)+Sof(C37B)]+1*[Sof(S4C)+Sof(F12C)+Sof(F10C)+Sof(F11C)+Sof(O10C)+
 Sof(O12C)+Sof(O11C)+Sof(C37C)]=1 with esd of 0
 Sof(Cl5B)=Sof(Cl6B)=Sof(C42B)=Sof(H42A)=Sof(H42B)=1-FVAR(1)
 Sof(Cl5A)=Sof(Cl6A)=Sof(C42A)=Sof(H42C)=Sof(H42D)=FVAR(1)
 Sof(S4A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=
 Sof(C37A)=FVAR(2)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C41A)=Sof(H41A)=Sof(H41B)=FVAR(3)
 Sof(Cl7)=Sof(Cl8)=Sof(C49)=Sof(H49A)=Sof(H49B)=1-FVAR(4)
 Sof(N7)=Sof(C43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(4)
 Sof(Cl11)=Sof(Cl12)=Sof(C51)=Sof(H51A)=Sof(H51B)=FVAR(5)
 Sof(N9)=Sof(C47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(6)
 Sof(S5B)=Sof(F13B)=Sof(F14B)=Sof(F15B)=Sof(O13B)=Sof(O14B)=Sof(O15B)=
 Sof(C38B)=1-FVAR(7)
 Sof(S5A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(O13A)=Sof(O14A)=Sof(O15A)=
 Sof(C38A)=FVAR(7)
 Sof(Cl3B)=Sof(Cl4B)=Sof(C41B)=Sof(H41C)=Sof(H41D)=FVAR(8)
 Sof(N8)=Sof(C45)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(9)
 Sof(S4B)=Sof(F12B)=Sof(F11B)=Sof(F10B)=Sof(O10B)=Sof(O12B)=Sof(O11B)=
 Sof(C37B)=FVAR(10)
 Sof(S4C)=Sof(F12C)=Sof(F10C)=Sof(F11C)=Sof(O10C)=Sof(O12C)=Sof(O11C)=
 Sof(C37C)=FVAR(11)
 Sof(Cl10)=Sof(Cl9)=Sof(C50)=Sof(H50A)=Sof(H50B)=FVAR(12)
6.a Ternary CH refined with riding coordinates:
 C4A(H4A), C7A(H7A), C15A(H15A), C18A(H18A), C26A(H26A), C29A(H29A), C4B(H4B),
 C7B(H7B), C15B(H15B), C18B(H18B), C26B(H26B), C29B(H29B)
6.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C41B(H41C,H41D), C49(H49A,H49B), C51(H51A,H51B), C42A(H42C,
 H42D), C40(H40A,H40B), C41A(H41A,H41B), C42B(H42A,H42B)
6.c Idealised Me refined as rotating group:
 C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,H6AC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,
 H9AC), C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11C), C16A(H16A,H16B,H16C),
 C17A(H17A,H17B,H17C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C21A(H21A,
 H21B,H21C), C22A(H22A,H22B,H22C), C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C),
 C30A(H30A,H30B,H30C), C31A(H31A,H31B,H31C), C32A(H32A,H32B,H32C), C33A(H33A,
 H33B,H33C), C5B(H5BA,H5BB,H5BC), C6B(H6BA,H6BB,H6BC), C8B(H8BA,H8BB,H8BC),
 C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F), C11B(H11D,H11E,H11F), C16B(H16D,
 H16E,H16F), C17B(H17D,H17E,H17F), C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F),
 C21B(H21D,H21E,H21F), C22B(H22D,H22E,H22F), C27B(H27D,H27E,H27F), C28B(H28D,
 H28E,H28F), C30B(H30D,H30E,H30F), C31B(H31D,H31E,H31F), C32B(H32D,H32E,H32F),
 C33B(H33D,H33E,H33F), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C48(H48A,H48B,
 H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1A P 0.90318(4) 0.77412(3) 0.00037(2) 0.01631(10) Uani 1 1 d . . . . .
P2A P 0.77567(4) 0.66300(3) -0.03836(2) 0.01688(10) Uani 1 1 d . . . . .
P3A P 0.98289(3) 0.72515(3) 0.05890(2) 0.01580(9) Uani 1 1 d . . . . .
P4A P 1.00298(4) 0.75378(3) -0.04991(2) 0.01704(10) Uani 1 1 d . . . . .
P5A P 0.85052(4) 0.57076(3) -0.06098(2) 0.01899(10) Uani 1 1 d . . . . .
P6A P 0.96646(4) 0.60041(3) 0.01709(2) 0.01853(10) Uani 1 1 d . . . . .
P7A P 1.01600(4) 0.63245(3) -0.04990(2) 0.01939(10) Uani 1 1 d . . . . .
N1A N 0.60117(12) 0.68658(10) -0.09746(6) 0.0192(3) Uani 1 1 d . . . . .
N2A N 0.69526(12) 0.65855(9) -0.14853(6) 0.0168(3) Uani 1 1 d . . . . .
N3A N 0.95136(12) 0.78424(10) 0.15279(6) 0.0177(3) Uani 1 1 d . . . . .
N4A N 0.84401(12) 0.66311(10) 0.11739(6) 0.0171(3) Uani 1 1 d . . . . .
N5A N 1.15477(12) 0.89836(10) -0.02962(6) 0.0178(3) Uani 1 1 d . . . . .
N6A N 1.22165(12) 0.82594(10) 0.01542(6) 0.0173(3) Uani 1 1 d . . . . .
C1A C 0.69326(14) 0.67310(11) -0.09823(7) 0.0171(3) Uani 1 1 d . . . . .
C2A C 0.54437(15) 0.67962(12) -0.14773(8) 0.0209(4) Uani 1 1 d . . . . .
C3A C 0.60312(15) 0.66177(12) -0.17966(7) 0.0191(4) Uani 1 1 d . . . . .
C4A C 0.56955(15) 0.70620(13) -0.04885(8) 0.0219(4) Uani 1 1 d . . . . .
H4A H 0.6317 0.7187 -0.0191 0.026 Uiso 1 1 calc R . . . .
C5A C 0.5335(2) 0.78073(14) -0.04452(10) 0.0354(5) Uani 1 1 d . . . . .
H5AA H 0.5730 0.8175 -0.0592 0.053 Uiso 1 1 calc GR . . . .
H5AB H 0.5442 0.8059 -0.0084 0.053 Uiso 1 1 calc GR . . . .
H5AC H 0.4607 0.7656 -0.0632 0.053 Uiso 1 1 calc GR . . . .
C6A C 0.48941(18) 0.63462(14) -0.04530(9) 0.0303(5) Uani 1 1 d . . . . .
H6AA H 0.4255 0.6230 -0.0725 0.045 Uiso 1 1 calc GR . . . .
H6AB H 0.4769 0.6461 -0.0119 0.045 Uiso 1 1 calc GR . . . .
H6AC H 0.5149 0.5892 -0.0492 0.045 Uiso 1 1 calc GR . . . .
C7A C 0.78463(14) 0.64424(12) -0.16630(7) 0.0189(4) Uani 1 1 d . . . . .
H7A H 0.8388 0.6476 -0.1349 0.023 Uiso 1 1 calc R . . . .
C8A C 0.83153(17) 0.71003(13) -0.18947(9) 0.0264(4) Uani 1 1 d . . . . .
H8AA H 0.7880 0.7015 -0.2243 0.040 Uiso 1 1 calc GR . . . .
H8AB H 0.9001 0.7090 -0.1906 0.040 Uiso 1 1 calc GR . . . .
H8AC H 0.8361 0.7611 -0.1682 0.040 Uiso 1 1 calc GR . . . .
C9A C 0.75611(17) 0.56032(12) -0.20203(8) 0.0242(4) Uani 1 1 d . . . . .
H9AA H 0.7253 0.5218 -0.1856 0.036 Uiso 1 1 calc GR . . . .
H9AB H 0.8179 0.5506 -0.2084 0.036 Uiso 1 1 calc GR . . . .
H9AC H 0.7071 0.5556 -0.2346 0.036 Uiso 1 1 calc GR . . . .
C10A C 0.43933(17) 0.69032(15) -0.16336(9) 0.0298(5) Uani 1 1 d . . . . .
H10A H 0.3943 0.6605 -0.1472 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.4104 0.6713 -0.2007 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.4455 0.7461 -0.1522 0.045 Uiso 1 1 calc GR . . . .
C11A C 0.57323(17) 0.64704(14) -0.23770(8) 0.0251(4) Uani 1 1 d . . . . .
H11A H 0.5593 0.6933 -0.2468 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.5118 0.6015 -0.2534 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.6294 0.6369 -0.2502 0.038 Uiso 1 1 calc GR . . . .
C12A C 0.91431(14) 0.72268(11) 0.10867(7) 0.0165(3) Uani 1 1 d . . . . .
C13A C 0.90496(15) 0.76294(12) 0.18959(7) 0.0198(4) Uani 1 1 d . . . . .
C14A C 0.83839(15) 0.68699(12) 0.16781(7) 0.0188(4) Uani 1 1 d . . . . .
C15A C 1.03034(15) 0.86147(12) 0.15865(7) 0.0206(4) Uani 1 1 d . . . . .
H15A H 1.0400 0.8602 0.1241 0.025 Uiso 1 1 calc R . . . .
C16A C 0.99043(17) 0.93226(13) 0.17361(9) 0.0270(4) Uani 1 1 d . . . . .
H16A H 0.9199 0.9203 0.1523 0.041 Uiso 1 1 calc GR . . . .
H16B H 1.0338 0.9789 0.1682 0.041 Uiso 1 1 calc GR . . . .
H16C H 0.9924 0.9421 0.2098 0.041 Uiso 1 1 calc GR . . . .
C17A C 1.13540(16) 0.86847(13) 0.19494(8) 0.0263(4) Uani 1 1 d . . . . .
H17A H 1.1307 0.8735 0.2299 0.039 Uiso 1 1 calc GR . . . .
H17B H 1.1872 0.9149 0.1942 0.039 Uiso 1 1 calc GR . . . .
H17C H 1.1547 0.8215 0.1836 0.039 Uiso 1 1 calc GR . . . .
C18A C 0.77762(15) 0.58798(11) 0.07726(7) 0.0193(4) Uani 1 1 d . . . . .
H18A H 0.7940 0.5919 0.0446 0.023 Uiso 1 1 calc R . . . .
C19A C 0.66257(15) 0.58206(13) 0.06742(8) 0.0243(4) Uani 1 1 d . . . . .
H19A H 0.6409 0.5724 0.0972 0.037 Uiso 1 1 calc GR . . . .
H19B H 0.6216 0.5388 0.0370 0.037 Uiso 1 1 calc GR . . . .
H19C H 0.6527 0.6313 0.0619 0.037 Uiso 1 1 calc GR . . . .
C20A C 0.80418(18) 0.51464(13) 0.08983(9) 0.0285(4) Uani 1 1 d . . . . .
H20A H 0.8785 0.5253 0.0997 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.7722 0.4695 0.0595 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.7785 0.5030 0.1182 0.043 Uiso 1 1 calc GR . . . .
C21A C 0.92283(18) 0.81561(14) 0.24267(8) 0.0283(4) Uani 1 1 d . . . . .
H21A H 0.9957 0.8450 0.2575 0.042 Uiso 1 1 calc GR . . . .
H21B H 0.9013 0.7833 0.2647 0.042 Uiso 1 1 calc GR . . . .
H21C H 0.8831 0.8523 0.2399 0.042 Uiso 1 1 calc GR . . . .
C22A C 0.77287(16) 0.63766(13) 0.19322(8) 0.0238(4) Uani 1 1 d . . . . .
H22A H 0.7011 0.6340 0.1790 0.036 Uiso 1 1 calc GR . . . .
H22B H 0.7951 0.6622 0.2302 0.036 Uiso 1 1 calc GR . . . .
H22C H 0.7802 0.5850 0.1868 0.036 Uiso 1 1 calc GR . . . .
C23A C 1.13192(14) 0.82856(11) -0.01632(7) 0.0172(3) Uani 1 1 d . . . . .
C24A C 1.25937(15) 0.93969(12) -0.00655(8) 0.0210(4) Uani 1 1 d . . . . .
C25A C 1.30147(15) 0.89420(12) 0.02127(8) 0.0200(4) Uani 1 1 d . . . . .
C26A C 1.07680(15) 0.92291(12) -0.06563(8) 0.0207(4) Uani 1 1 d . . . . .
H26A H 1.0073 0.8898 -0.0675 0.025 Uiso 1 1 calc R . . . .
C27A C 1.08239(16) 1.00995(12) -0.04538(8) 0.0240(4) Uani 1 1 d . . . . .
H27A H 1.0946 1.0229 -0.0082 0.036 Uiso 1 1 calc GR . . . .
H27B H 1.0177 1.0177 -0.0617 0.036 Uiso 1 1 calc GR . . . .
H27C H 1.1384 1.0442 -0.0535 0.036 Uiso 1 1 calc GR . . . .
C28A C 1.08895(18) 0.90303(13) -0.12055(8) 0.0270(4) Uani 1 1 d . . . . .
H28A H 1.1547 0.9368 -0.1206 0.040 Uiso 1 1 calc GR . . . .
H28B H 1.0332 0.9118 -0.1448 0.040 Uiso 1 1 calc GR . . . .
H28C H 1.0865 0.8480 -0.1308 0.040 Uiso 1 1 calc GR . . . .
C29A C 1.23224(15) 0.75980(12) 0.03922(8) 0.0224(4) Uani 1 1 d . . . . .
H29A H 1.1612 0.7253 0.0333 0.027 Uiso 1 1 calc R . . . .
C30A C 1.28199(18) 0.78953(16) 0.09828(9) 0.0333(5) Uani 1 1 d . . . . .
H30A H 1.3565 0.8083 0.1060 0.050 Uiso 1 1 calc GR . . . .
H30B H 1.2630 0.7465 0.1138 0.050 Uiso 1 1 calc GR . . . .
H30C H 1.2578 0.8325 0.1123 0.050 Uiso 1 1 calc GR . . . .
C31A C 1.28635(18) 0.70852(14) 0.01100(11) 0.0340(5) Uani 1 1 d . . . . .
H31A H 1.2516 0.6923 -0.0259 0.051 Uiso 1 1 calc GR . . . .
H31B H 1.2837 0.6620 0.0237 0.051 Uiso 1 1 calc GR . . . .
H31C H 1.3578 0.7390 0.0174 0.051 Uiso 1 1 calc GR . . . .
C32A C 1.31293(16) 1.02034(13) -0.01040(9) 0.0279(4) Uani 1 1 d . . . . .
H32A H 1.2946 1.0216 -0.0463 0.042 Uiso 1 1 calc GR . . . .
H32B H 1.3871 1.0316 0.0026 0.042 Uiso 1 1 calc GR . . . .
H32C H 1.2916 1.0599 0.0100 0.042 Uiso 1 1 calc GR . . . .
C33A C 1.41176(15) 0.91276(13) 0.05340(9) 0.0267(4) Uani 1 1 d . . . . .
H33A H 1.4174 0.9317 0.0897 0.040 Uiso 1 1 calc GR . . . .
H33B H 1.4563 0.9533 0.0432 0.040 Uiso 1 1 calc GR . . . .
H33C H 1.4326 0.8652 0.0480 0.040 Uiso 1 1 calc GR . . . .
P1B P 0.59455(4) 0.72693(3) 0.50111(2) 0.01806(10) Uani 1 1 d . . . . .
P2B P 0.51639(4) 0.77751(3) 0.44317(2) 0.01802(10) Uani 1 1 d . . . . .
P3B P 0.72234(4) 0.83786(3) 0.54021(2) 0.01867(10) Uani 1 1 d . . . . .
P4B P 0.49717(4) 0.74589(3) 0.55272(2) 0.01839(10) Uani 1 1 d . . . . .
P5B P 0.52994(4) 0.90044(3) 0.48631(2) 0.02109(10) Uani 1 1 d . . . . .
P6B P 0.64677(4) 0.92933(3) 0.56368(2) 0.02151(10) Uani 1 1 d . . . . .
P7B P 0.48115(4) 0.86691(3) 0.55309(2) 0.02134(10) Uani 1 1 d . . . . .
N1B N 0.65567(13) 0.84552(10) 0.38676(7) 0.0217(3) Uani 1 1 d . . . . .
N2B N 0.54987(13) 0.72412(10) 0.34921(6) 0.0217(3) Uani 1 1 d . . . . .
N3B N 0.80335(12) 0.84200(10) 0.64999(6) 0.0183(3) Uani 1 1 d . . . . .
N4B N 0.89828(13) 0.81594(10) 0.59887(6) 0.0210(3) Uani 1 1 d . . . . .
N5B N 0.34718(14) 0.60090(11) 0.53286(7) 0.0251(4) Uani 1 1 d . . . . .
N6B N 0.27879(13) 0.67303(11) 0.48789(7) 0.0219(3) Uani 1 1 d . . . . .
C1B C 0.58661(15) 0.78388(12) 0.39430(7) 0.0195(4) Uani 1 1 d . . . . .
C2B C 0.65979(17) 0.82505(14) 0.33580(8) 0.0258(4) Uani 1 1 d . . . . .
C3B C 0.59442(17) 0.74901(14) 0.31262(8) 0.0258(4) Uani 1 1 d . . . . .
C4B C 0.72218(17) 0.91873(13) 0.42864(8) 0.0257(4) Uani 1 1 d . . . . .
H4B H 0.7036 0.9128 0.4605 0.031 Uiso 1 1 calc R . . . .
C5B C 0.83690(18) 0.92356(15) 0.43953(10) 0.0344(5) Uani 1 1 d . . . . .
H5BA H 0.8452 0.8737 0.4445 0.052 Uiso 1 1 calc GR . . . .
H5BB H 0.8773 0.9659 0.4705 0.052 Uiso 1 1 calc GR . . . .
H5BC H 0.8605 0.9341 0.4104 0.052 Uiso 1 1 calc GR . . . .
C6B C 0.6986(2) 0.99381(14) 0.41806(11) 0.0387(6) Uani 1 1 d . . . . .
H6BA H 0.7248 1.0065 0.3901 0.058 Uiso 1 1 calc GR . . . .
H6BB H 0.7316 1.0377 0.4490 0.058 Uiso 1 1 calc GR . . . .
H6BC H 0.6245 0.9845 0.4084 0.058 Uiso 1 1 calc GR . . . .
C7B C 0.47487(16) 0.64437(13) 0.34284(8) 0.0243(4) Uani 1 1 d . . . . .
H7B H 0.4673 0.6436 0.3776 0.029 Uiso 1 1 calc R . . . .
C8B C 0.51773(19) 0.57596(14) 0.32603(9) 0.0313(5) Uani 1 1 d . . . . .
H8BA H 0.5165 0.5690 0.2901 0.047 Uiso 1 1 calc GR . . . .
H8BB H 0.4755 0.5275 0.3300 0.047 Uiso 1 1 calc GR . . . .
H8BC H 0.5882 0.5883 0.3475 0.047 Uiso 1 1 calc GR . . . .
C9B C 0.36744(17) 0.63450(15) 0.30810(9) 0.0322(5) Uani 1 1 d . . . . .
H9BA H 0.3458 0.6799 0.3203 0.048 Uiso 1 1 calc GR . . . .
H9BB H 0.3187 0.5867 0.3092 0.048 Uiso 1 1 calc GR . . . .
H9BC H 0.3697 0.6306 0.2728 0.048 Uiso 1 1 calc GR . . . .
C10B C 0.7260(2) 0.87721(16) 0.31188(10) 0.0354(5) Uani 1 1 d . . . . .
H10D H 0.7172 0.9294 0.3189 0.053 Uiso 1 1 calc GR . . . .
H10E H 0.7056 0.8540 0.2748 0.053 Uiso 1 1 calc GR . . . .
H10F H 0.7980 0.8818 0.3266 0.053 Uiso 1 1 calc GR . . . .
C11B C 0.5751(2) 0.69856(17) 0.25866(9) 0.0381(6) Uani 1 1 d . . . . .
H11D H 0.6134 0.6607 0.2601 0.057 Uiso 1 1 calc GR . . . .
H11E H 0.5975 0.7321 0.2374 0.057 Uiso 1 1 calc GR . . . .
H11F H 0.5019 0.6704 0.2437 0.057 Uiso 1 1 calc GR . . . .
C12B C 0.80512(14) 0.82737(11) 0.59961(7) 0.0181(4) Uani 1 1 d . . . . .
C13B C 0.89690(15) 0.84123(12) 0.68115(8) 0.0217(4) Uani 1 1 d . . . . .
C14B C 0.95612(16) 0.82472(13) 0.64923(8) 0.0241(4) Uani 1 1 d . . . . .
C15B C 0.71280(15) 0.85389(12) 0.66764(7) 0.0205(4) Uani 1 1 d . . . . .
H15B H 0.6570 0.8472 0.6360 0.025 Uiso 1 1 calc R . . . .
C16B C 0.67142(17) 0.78941(14) 0.69290(9) 0.0269(4) Uani 1 1 d . . . . .
H16D H 0.6687 0.7383 0.6725 0.040 Uiso 1 1 calc GR . . . .
H16E H 0.6026 0.7886 0.6945 0.040 Uiso 1 1 calc GR . . . .
H16F H 0.7168 0.8006 0.7276 0.040 Uiso 1 1 calc GR . . . .
C17B C 0.73698(18) 0.93862(13) 0.70138(9) 0.0281(4) Uani 1 1 d . . . . .
H17D H 0.7870 0.9464 0.7343 0.042 Uiso 1 1 calc GR . . . .
H17E H 0.6741 0.9465 0.7073 0.042 Uiso 1 1 calc GR . . . .
H17F H 0.7651 0.9764 0.6838 0.042 Uiso 1 1 calc GR . . . .
C18B C 0.92959(16) 0.79523(13) 0.55020(8) 0.0231(4) Uani 1 1 d . . . . .
H18B H 0.8678 0.7832 0.5203 0.028 Uiso 1 1 calc R . . . .
C19B C 0.9649(2) 0.72036(15) 0.54647(11) 0.0420(6) Uani 1 1 d . . . . .
H19D H 1.0363 0.7348 0.5673 0.063 Uiso 1 1 calc GR . . . .
H19E H 0.9591 0.6968 0.5107 0.063 Uiso 1 1 calc GR . . . .
H19F H 0.9217 0.6825 0.5590 0.063 Uiso 1 1 calc GR . . . .
C20B C 1.01207(18) 0.86543(14) 0.54663(9) 0.0321(5) Uani 1 1 d . . . . .
H20D H 0.9885 0.9118 0.5504 0.048 Uiso 1 1 calc GR . . . .
H20E H 1.0247 0.8530 0.5133 0.048 Uiso 1 1 calc GR . . . .
H20F H 1.0755 0.8761 0.5740 0.048 Uiso 1 1 calc GR . . . .
C21B C 0.92654(17) 0.85466(14) 0.73911(8) 0.0266(4) Uani 1 1 d . . . . .
H21D H 0.8791 0.8773 0.7528 0.040 Uiso 1 1 calc GR . . . .
H21E H 0.9963 0.8908 0.7545 0.040 Uiso 1 1 calc GR . . . .
H21F H 0.9233 0.8045 0.7473 0.040 Uiso 1 1 calc GR . . . .
C22B C 1.06213(18) 0.81586(17) 0.66503(9) 0.0364(5) Uani 1 1 d . . . . .
H22D H 1.0569 0.7601 0.6565 0.055 Uiso 1 1 calc GR . . . .
H22E H 1.0930 0.8389 0.7020 0.055 Uiso 1 1 calc GR . . . .
H22F H 1.1049 0.8429 0.6468 0.055 Uiso 1 1 calc GR . . . .
C23B C 0.36893(15) 0.67060(12) 0.51951(7) 0.0205(4) Uani 1 1 d . . . . .
C24B C 0.24245(18) 0.55912(15) 0.50986(10) 0.0343(5) Uani 1 1 d . . . . .
C25B C 0.19963(17) 0.60461(14) 0.48227(9) 0.0299(5) Uani 1 1 d . . . . .
C26B C 0.42550(18) 0.57646(13) 0.56827(8) 0.0282(4) Uani 1 1 d . . . . .
H26B H 0.4946 0.6106 0.5705 0.034 Uiso 1 1 calc R . . . .
C27B C 0.4216(2) 0.49009(14) 0.54691(9) 0.0331(5) Uani 1 1 d . . . . .
H27D H 0.3671 0.4547 0.5552 0.050 Uiso 1 1 calc GR . . . .
H27E H 0.4874 0.4831 0.5624 0.050 Uiso 1 1 calc GR . . . .
H27F H 0.4080 0.4780 0.5096 0.050 Uiso 1 1 calc GR . . . .
C28B C 0.4133(2) 0.59431(15) 0.62318(9) 0.0379(6) Uani 1 1 d . . . . .
H28D H 0.4116 0.6483 0.6334 0.057 Uiso 1 1 calc GR . . . .
H28E H 0.4712 0.5878 0.6473 0.057 Uiso 1 1 calc GR . . . .
H28F H 0.3495 0.5580 0.6233 0.057 Uiso 1 1 calc GR . . . .
C29B C 0.26844(16) 0.73694(14) 0.46219(8) 0.0268(4) Uani 1 1 d . . . . .
H29B H 0.3394 0.7722 0.4690 0.032 Uiso 1 1 calc R . . . .
C30B C 0.21014(19) 0.78839(16) 0.48641(12) 0.0421(6) Uani 1 1 d . . . . .
H30D H 0.1375 0.7585 0.4767 0.063 Uiso 1 1 calc GR . . . .
H30E H 0.2178 0.8355 0.4741 0.063 Uiso 1 1 calc GR . . . .
H30F H 0.2383 0.8037 0.5238 0.063 Uiso 1 1 calc GR . . . .
C31B C 0.2244(2) 0.70270(19) 0.40266(9) 0.0435(6) Uani 1 1 d . . . . .
H31D H 0.2479 0.6577 0.3918 0.065 Uiso 1 1 calc GR . . . .
H31E H 0.2483 0.7432 0.3860 0.065 Uiso 1 1 calc GR . . . .
H31F H 0.1495 0.6858 0.3929 0.065 Uiso 1 1 calc GR . . . .
C32B C 0.1910(2) 0.47729(17) 0.51302(13) 0.0478(7) Uani 1 1 d . . . . .
H32D H 0.2110 0.4387 0.4911 0.072 Uiso 1 1 calc GR . . . .
H32E H 0.1166 0.4658 0.5015 0.072 Uiso 1 1 calc GR . . . .
H32F H 0.2122 0.4747 0.5485 0.072 Uiso 1 1 calc GR . . . .
C33B C 0.08936(18) 0.58582(17) 0.44965(11) 0.0416(6) Uani 1 1 d . . . . .
H33D H 0.0681 0.6332 0.4551 0.062 Uiso 1 1 calc GR . . . .
H33E H 0.0447 0.5448 0.4595 0.062 Uiso 1 1 calc GR . . . .
H33F H 0.0845 0.5674 0.4134 0.062 Uiso 1 1 calc GR . . . .
S1 S 0.64178(4) 0.79758(3) 0.11954(2) 0.02591(11) Uani 1 1 d . . . . .
F1 F 0.65210(14) 0.94805(9) 0.12616(6) 0.0462(4) Uani 1 1 d . . . . .
F2 F 0.57969(13) 0.89882(10) 0.17890(6) 0.0447(4) Uani 1 1 d . . . . .
F3 F 0.74613(12) 0.92983(10) 0.19478(6) 0.0462(4) Uani 1 1 d . . . . .
O1 O 0.72874(14) 0.80840(12) 0.09829(7) 0.0395(4) Uani 1 1 d . . . . .
O2 O 0.54055(13) 0.77414(11) 0.08185(7) 0.0376(4) Uani 1 1 d . . . . .
O3 O 0.64676(14) 0.75492(11) 0.15924(7) 0.0374(4) Uani 1 1 d . . . . .
C34 C 0.65584(18) 0.89855(15) 0.15661(9) 0.0309(5) Uani 1 1 d . . . . .
S5B S 0.7547(12) 0.6187(10) 0.6448(6) 0.056(4) Uiso 0.062(2) 1 d . U P A 2
F13B F 0.828(3) 0.500(2) 0.6555(15) 0.061(8) Uiso 0.062(2) 1 d . U P A 2
F14B F 0.703(3) 0.475(2) 0.5866(16) 0.045(9) Uiso 0.062(2) 1 d . U P A 2
F15B F 0.857(3) 0.5490(19) 0.5940(13) 0.055(7) Uiso 0.062(2) 1 d . U P A 2
O13B O 0.687(4) 0.602(3) 0.6747(17) 0.013(7) Uiso 0.062(2) 1 d . U P A 2
O14B O 0.847(3) 0.6690(18) 0.6787(12) 0.032(6) Uiso 0.062(2) 1 d . U P A 2
O15B O 0.736(3) 0.650(2) 0.6052(15) 0.010(6) Uiso 0.062(2) 1 d . U P A 2
C38B C 0.783(5) 0.527(4) 0.611(2) 0.059(7) Uiso 0.062(2) 1 d . U P A 2
S4C S 0.6069(6) 0.1629(4) 0.3215(3) 0.0488(15) Uiso 0.134(2) 1 d D U P B 3
F12C F 0.6845(18) 0.0543(12) 0.2852(9) 0.065(7) Uiso 0.134(2) 1 d D U P B 3
F10C F 0.7170(10) 0.1591(8) 0.2584(6) 0.070(4) Uiso 0.134(2) 1 d D U P B 3
F11C F 0.5634(11) 0.0742(9) 0.2262(5) 0.073(4) Uiso 0.134(2) 1 d D U P B 3
O10C O 0.5915(19) 0.2299(12) 0.2973(9) 0.117(10) Uiso 0.134(2) 1 d D U P B 3
O12C O 0.7023(11) 0.1949(11) 0.3686(6) 0.049(4) Uiso 0.134(2) 1 d D U P B 3
O11C O 0.5186(9) 0.1312(10) 0.3337(6) 0.046(4) Uiso 0.134(2) 1 d D U P B 3
C37C C 0.6429(12) 0.1079(9) 0.2729(5) 0.064(5) Uiso 0.134(2) 1 d D U P B 3
S4A S 0.66206(14) 0.17622(11) 0.34371(5) 0.0370(3) Uani 0.590(2) 1 d D U P C 1
F10A F 0.6594(6) 0.0417(3) 0.2836(2) 0.0808(19) Uani 0.590(2) 1 d D U P C 1
F11A F 0.5251(3) 0.0763(3) 0.25669(16) 0.1011(16) Uani 0.590(2) 1 d D U P C 1
F12A F 0.5408(3) 0.0296(2) 0.32345(15) 0.0874(14) Uani 0.590(2) 1 d D U P C 1
O10A O 0.7069(3) 0.2174(3) 0.30980(17) 0.0672(11) Uani 0.590(2) 1 d D U P C 1
O11A O 0.5820(4) 0.2030(3) 0.35910(17) 0.0650(11) Uani 0.590(2) 1 d D U P C 1
O12A O 0.7351(2) 0.1622(2) 0.38300(12) 0.0426(7) Uani 0.590(2) 1 d D U P C 1
C37A C 0.5945(4) 0.0766(3) 0.29899(19) 0.0523(12) Uani 0.590(2) 1 d D U P C 1
S2 S 0.85499(4) 0.71097(4) 0.38262(2) 0.02885(12) Uani 1 1 d . . . . .
F4 F 0.92621(13) 0.61659(11) 0.32419(7) 0.0493(4) Uani 1 1 d . . . . .
F5 F 0.75941(12) 0.57756(10) 0.30738(6) 0.0473(4) Uani 1 1 d . . . . .
F6 F 0.85669(15) 0.56331(10) 0.37657(7) 0.0524(4) Uani 1 1 d . . . . .
O4 O 0.84429(15) 0.75299(11) 0.34245(7) 0.0407(4) Uani 1 1 d . . . . .
O5 O 0.95682(13) 0.73900(12) 0.42037(7) 0.0393(4) Uani 1 1 d . . . . .
O6 O 0.76875(14) 0.69576(13) 0.40417(7) 0.0444(4) Uani 1 1 d . . . . .
C35 C 0.84918(19) 0.61244(15) 0.34589(9) 0.0335(5) Uani 1 1 d . . . . .
S6 S 0.78577(4) 0.92338(3) 0.87965(2) 0.02665(11) Uani 1 1 d . . . . .
F16 F 0.64959(13) 0.97000(10) 0.81996(7) 0.0479(4) Uani 1 1 d . . . . .
F17 F 0.60675(11) 0.84227(9) 0.80863(6) 0.0405(3) Uani 1 1 d . . . . .
F18 F 0.59297(11) 0.91831(10) 0.87647(6) 0.0417(3) Uani 1 1 d . . . . .
O16 O 0.83197(13) 0.90754(11) 0.83800(7) 0.0351(4) Uani 1 1 d . . . . .
O17 O 0.82373(13) 1.00512(11) 0.91150(7) 0.0394(4) Uani 1 1 d . . . . .
O18 O 0.77387(15) 0.86306(12) 0.90762(7) 0.0407(4) Uani 1 1 d . . . . .
C39 C 0.65208(17) 0.91295(13) 0.84430(9) 0.0280(4) Uani 1 1 d . . . . .
S3 S 0.13242(4) 0.61201(3) 0.16728(2) 0.02369(10) Uani 1 1 d . . . . .
F7 F 0.16619(15) 0.71274(10) 0.25836(6) 0.0498(4) Uani 1 1 d . . . . .
F8 F 0.00910(12) 0.63278(12) 0.22484(6) 0.0499(4) Uani 1 1 d . . . . .
F9 F 0.13218(11) 0.58946(9) 0.25961(5) 0.0375(3) Uani 1 1 d . . . . .
O7 O 0.24369(12) 0.62571(10) 0.18016(6) 0.0320(3) Uani 1 1 d . . . . .
O8 O 0.09559(14) 0.66644(10) 0.14112(6) 0.0345(4) Uani 1 1 d . . . . .
O9 O 0.06951(13) 0.52939(10) 0.14610(7) 0.0344(4) Uani 1 1 d . . . . .
C36 C 0.10917(18) 0.63860(14) 0.23100(9) 0.0294(5) Uani 1 1 d . . . . .
S4B S 0.6296(3) 0.1496(2) 0.33690(16) 0.0437(10) Uiso 0.276(2) 1 d D U P D 2
F12B F 0.6059(7) 0.1374(6) 0.2410(3) 0.093(3) Uiso 0.276(2) 1 d D U P D 2
F11B F 0.5903(5) 0.2456(4) 0.2798(3) 0.0601(17) Uiso 0.276(2) 1 d D U P D 2
F10B F 0.7450(6) 0.2381(5) 0.2920(4) 0.079(2) Uiso 0.276(2) 1 d D U P D 2
O10B O 0.6684(8) 0.2223(5) 0.3832(3) 0.069(2) Uiso 0.276(2) 1 d D U P D 2
O12B O 0.6959(7) 0.0997(5) 0.3401(4) 0.071(2) Uiso 0.276(2) 1 d D U P D 2
O11B O 0.5232(5) 0.1074(6) 0.3281(3) 0.051(2) Uiso 0.276(2) 1 d D U P D 2
C37B C 0.6402(7) 0.1950(5) 0.2858(3) 0.0402(19) Uiso 0.276(2) 1 d D U P D 2
S5A S 0.71719(5) 0.57272(4) 0.62357(3) 0.0339(2) Uani 0.938(2) 1 d . . P A 1
F13A F 0.91083(15) 0.58459(12) 0.62448(8) 0.0482(5) Uani 0.938(2) 1 d . . P A 1
F14A F 0.89748(17) 0.66054(11) 0.69245(8) 0.0525(5) Uani 0.938(2) 1 d . . P A 1
F15A F 0.86375(15) 0.53442(12) 0.68353(8) 0.0510(5) Uani 0.938(2) 1 d . . P A 1
O13A O 0.7216(3) 0.6318(2) 0.59465(14) 0.0536(9) Uani 0.938(2) 1 d . . P A 1
O14A O 0.6825(2) 0.49094(17) 0.59212(11) 0.0471(6) Uani 0.938(2) 1 d . . P A 1
O15A O 0.6717(3) 0.5853(2) 0.66558(14) 0.0439(8) Uani 0.938(2) 1 d . . P A 1
C38A C 0.8534(2) 0.58859(16) 0.65747(10) 0.0350(6) Uani 0.938(2) 1 d . . P A 1
N7 N 0.5891(3) 0.1413(3) 0.65229(16) 0.0402(8) Uani 0.721(4) 1 d D U P E 1
C43 C 0.5937(3) 0.1497(3) 0.6930(2) 0.0587(12) Uani 0.721(4) 1 d D U P E 1
C44 C 0.6061(6) 0.1662(6) 0.7506(3) 0.063(2) Uani 0.721(4) 1 d D U P E 1
H44A H 0.6592 0.2164 0.7687 0.095 Uiso 0.721(4) 1 calc GR . P E 1
H44B H 0.6258 0.1241 0.7633 0.095 Uiso 0.721(4) 1 calc GR . P E 1
H44C H 0.5412 0.1686 0.7567 0.095 Uiso 0.721(4) 1 calc GR . P E 1
N8 N 0.3737(5) 0.8826(4) 0.9096(3) 0.0595(16) Uani 0.651(8) 1 d D . P F 1
C45 C 0.3456(4) 0.8722(3) 0.8682(3) 0.0474(15) Uani 0.651(8) 1 d D . P F 1
C46 C 0.3034(9) 0.8574(6) 0.8112(3) 0.097(4) Uani 0.651(8) 1 d D . P F 1
H46A H 0.2854 0.8012 0.7946 0.146 Uiso 0.651(8) 1 calc GR . P F 1
H46B H 0.3550 0.8869 0.7982 0.146 Uiso 0.651(8) 1 calc GR . P F 1
H46C H 0.2422 0.8743 0.8038 0.146 Uiso 0.651(8) 1 calc GR . P F 1
N9 N 0.8971(7) 0.3970(5) 0.4240(3) 0.062(2) Uiso 0.385(7) 1 d D . P G 1
C47 C 0.8651(8) 0.3878(6) 0.3815(4) 0.050(3) Uiso 0.385(7) 1 d D . P G 1
C48 C 0.8230(11) 0.3715(8) 0.3250(4) 0.078(4) Uiso 0.385(7) 1 d D . P G 1
H48A H 0.7507 0.3402 0.3142 0.118 Uiso 0.385(7) 1 calc GR . P G 1
H48B H 0.8611 0.3423 0.3079 0.118 Uiso 0.385(7) 1 calc GR . P G 1
H48C H 0.8295 0.4211 0.3158 0.118 Uiso 0.385(7) 1 calc GR . P G 1
Cl10 Cl 0.3563(12) 0.8746(10) 0.8902(6) 0.028(3) Uiso 0.062(4) 1 d D . P H 2
Cl9 Cl 0.2001(13) 0.8050(11) 0.7882(6) 0.081(7) Uiso 0.062(4) 1 d D . P H 2
C50 C 0.323(2) 0.865(3) 0.8224(9) 0.023(10) Uiso 0.062(4) 1 d D . P H 2
H50A H 0.3316 0.9177 0.8169 0.027 Uiso 0.062(4) 1 calc R . P H 2
H50B H 0.3724 0.8434 0.8085 0.027 Uiso 0.062(4) 1 calc R . P H 2
Cl3B Cl 0.8028(7) 0.3084(5) 0.1223(3) 0.083(3) Uiso 0.157(3) 1 d D . P I 2
Cl4B Cl 0.9639(7) 0.3619(6) 0.2236(3) 0.106(3) Uiso 0.157(3) 1 d D . P I 2
C41B C 0.8927(15) 0.3822(11) 0.1720(6) 0.052(7) Uiso 0.157(3) 1 d D . P I 2
H41C H 0.9414 0.4121 0.1571 0.063 Uiso 0.157(3) 1 calc R . P I 2
H41D H 0.8570 0.4181 0.1855 0.063 Uiso 0.157(3) 1 calc R . P I 2
Cl7 Cl 0.5941(4) 0.1035(3) 0.65538(17) 0.0783(14) Uani 0.279(4) 1 d D U P E 2
Cl8 Cl 0.5911(7) 0.1672(5) 0.7603(2) 0.099(2) Uani 0.279(4) 1 d D U P E 2
C49 C 0.5597(10) 0.0840(7) 0.7134(4) 0.063(3) Uani 0.279(4) 1 d D U P E 2
H49A H 0.4852 0.0574 0.7041 0.076 Uiso 0.279(4) 1 calc R . P E 2
H49B H 0.5957 0.0484 0.7262 0.076 Uiso 0.279(4) 1 calc R . P E 2
Cl11 Cl 0.7651(6) 0.4027(5) 0.2886(3) 0.071(2) Uiso 0.131(3) 1 d D . P J 2
Cl12 Cl 0.8550(5) 0.3838(4) 0.3927(3) 0.0370(16) Uiso 0.131(3) 1 d D . P J 2
C51 C 0.8638(17) 0.3801(16) 0.3299(6) 0.048(6) Uiso 0.131(3) 1 d D . P J 2
H51A H 0.8639 0.3268 0.3138 0.058 Uiso 0.131(3) 1 calc R . P J 2
H51B H 0.9303 0.4172 0.3325 0.058 Uiso 0.131(3) 1 calc R . P J 2
Cl5A Cl 0.16751(8) 0.86756(6) 0.35528(4) 0.0420(3) Uani 0.641(2) 1 d . U P K 1
Cl6A Cl 0.0444(2) 0.9765(2) 0.36429(11) 0.0499(6) Uani 0.641(2) 1 d . U P K 1
C42A C 0.0714(8) 0.8905(4) 0.3793(4) 0.0375(15) Uani 0.641(2) 1 d . U P K 1
H42C H 0.0925 0.8995 0.4169 0.045 Uiso 0.641(2) 1 calc R . P K 1
H42D H 0.0081 0.8452 0.3648 0.045 Uiso 0.641(2) 1 calc R . P K 1
Cl2 Cl 0.61138(4) 0.44576(3) 0.94158(2) 0.03001(11) Uani 1 1 d D . . . .
Cl1 Cl 0.52307(4) 0.47695(3) 0.84330(2) 0.03022(11) Uani 1 1 d D . . . .
C40 C 0.56951(18) 0.40733(13) 0.87269(9) 0.0284(4) Uani 1 1 d D . . . .
H40A H 0.5143 0.3568 0.8626 0.034 Uiso 1 1 calc R . . . .
H40B H 0.6272 0.3978 0.8606 0.034 Uiso 1 1 calc R . . . .
Cl3A Cl 0.84878(14) 0.30951(7) 0.14645(6) 0.0682(5) Uani 0.742(3) 1 d D U P L 1
Cl4A Cl 0.84584(9) 0.44756(7) 0.22030(5) 0.0610(4) Uani 0.742(3) 1 d D U P L 1
C41A C 0.9241(3) 0.4041(2) 0.19101(18) 0.0431(8) Uani 0.742(3) 1 d D U P L 1
H41A H 0.9786 0.3972 0.2176 0.052 Uiso 0.742(3) 1 calc R . P L 1
H41B H 0.9570 0.4389 0.1725 0.052 Uiso 0.742(3) 1 calc R . P L 1
Cl5B Cl 0.0287(5) 0.9801(4) 0.34749(17) 0.0484(10) Uani 0.359(2) 1 d . U P K 2
Cl6B Cl 0.11305(15) 0.94585(11) 0.44279(7) 0.0451(5) Uani 0.359(2) 1 d . U P K
2
C42B C 0.0694(16) 0.9139(8) 0.3761(7) 0.045(3) Uani 0.359(2) 1 d . U P K 2
H42A H 0.1252 0.9022 0.3632 0.054 Uiso 0.359(2) 1 calc R . P K 2
H42B H 0.0122 0.8645 0.3658 0.054 Uiso 0.359(2) 1 calc R . P K 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
P1A P2A 2.1810(6) . ?
P1A P3A 2.1816(6) . ?
P1A P4A 2.2022(6) . ?
P2A P5A 2.2189(7) . ?
P2A C1A 1.8339(19) . ?
P3A P6A 2.2282(7) . ?
P3A C12A 1.8291(19) . ?
P4A P7A 2.2243(7) . ?
P4A C23A 1.8418(19) . ?
P5A P6A 2.2250(7) . ?
P5A P7A 2.2021(7) . ?
P6A P7A 2.2227(7) . ?
N1A C1A 1.358(2) . ?
N1A C2A 1.379(2) . ?
N1A C4A 1.495(2) . ?
N2A C1A 1.354(2) . ?
N2A C3A 1.381(2) . ?
N2A C7A 1.488(2) . ?
N3A C12A 1.356(2) . ?
N3A C13A 1.376(2) . ?
N3A C15A 1.488(2) . ?
N4A C12A 1.354(2) . ?
N4A C14A 1.384(2) . ?
N4A C18A 1.481(2) . ?
N5A C23A 1.353(2) . ?
N5A C24A 1.380(2) . ?
N5A C26A 1.497(2) . ?
N6A C23A 1.358(2) . ?
N6A C25A 1.382(2) . ?
N6A C29A 1.481(3) . ?
C2A C3A 1.367(3) . ?
C2A C10A 1.489(3) . ?
C3A C11A 1.493(3) . ?
C4A H4A 0.9800 . ?
C4A C5A 1.529(3) . ?
C4A C6A 1.509(3) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7A 0.9800 . ?
C7A C8A 1.521(3) . ?
C7A C9A 1.521(3) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C13A C14A 1.363(3) . ?
C13A C21A 1.493(3) . ?
C14A C22A 1.489(3) . ?
C15A H15A 0.9800 . ?
C15A C16A 1.525(3) . ?
C15A C17A 1.519(3) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C18A H18A 0.9800 . ?
C18A C19A 1.525(3) . ?
C18A C20A 1.529(3) . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C24A C25A 1.362(3) . ?
C24A C32A 1.487(3) . ?
C25A C33A 1.492(3) . ?
C26A H26A 0.9800 . ?
C26A C27A 1.523(3) . ?
C26A C28A 1.529(3) . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C29A H29A 0.9800 . ?
C29A C30A 1.524(3) . ?
C29A C31A 1.525(3) . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
P1B P2B 2.1806(7) . ?
P1B P3B 2.1820(7) . ?
P1B P4B 2.1976(7) . ?
P2B P5B 2.2218(7) . ?
P2B C1B 1.828(2) . ?
P3B P6B 2.2207(7) . ?
P3B C12B 1.829(2) . ?
P4B P7B 2.2309(7) . ?
P4B C23B 1.838(2) . ?
P5B P6B 2.2180(7) . ?
P5B P7B 2.2220(7) . ?
P6B P7B 2.2093(7) . ?
N1B C1B 1.353(3) . ?
N1B C2B 1.385(3) . ?
N1B C4B 1.482(3) . ?
N2B C1B 1.356(2) . ?
N2B C3B 1.378(3) . ?
N2B C7B 1.493(3) . ?
N3B C12B 1.355(2) . ?
N3B C13B 1.380(3) . ?
N3B C15B 1.489(2) . ?
N4B C12B 1.359(3) . ?
N4B C14B 1.378(3) . ?
N4B C18B 1.497(2) . ?
N5B C23B 1.351(3) . ?
N5B C24B 1.382(3) . ?
N5B C26B 1.490(3) . ?
N6B C23B 1.359(3) . ?
N6B C25B 1.381(3) . ?
N6B C29B 1.475(3) . ?
C2B C3B 1.363(3) . ?
C2B C10B 1.494(3) . ?
C3B C11B 1.493(3) . ?
C4B H4B 0.9800 . ?
C4B C5B 1.523(3) . ?
C4B C6B 1.525(3) . ?
C5B H5BA 0.9600 . ?
C5B H5BB 0.9600 . ?
C5B H5BC 0.9600 . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
C7B H7B 0.9800 . ?
C7B C8B 1.525(3) . ?
C7B C9B 1.514(3) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C13B C14B 1.366(3) . ?
C13B C21B 1.493(3) . ?
C14B C22B 1.488(3) . ?
C15B H15B 0.9800 . ?
C15B C16B 1.518(3) . ?
C15B C17B 1.522(3) . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18B H18B 0.9800 . ?
C18B C19B 1.530(3) . ?
C18B C20B 1.510(3) . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C24B C25B 1.363(4) . ?
C24B C32B 1.491(3) . ?
C25B C33B 1.495(3) . ?
C26B H26B 0.9800 . ?
C26B C27B 1.524(3) . ?
C26B C28B 1.527(3) . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29B H29B 0.9800 . ?
C29B C30B 1.520(3) . ?
C29B C31B 1.534(3) . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
S1 O1 1.4397(17) . ?
S1 O2 1.4386(16) . ?
S1 O3 1.4427(17) . ?
S1 C34 1.828(3) . ?
F1 C34 1.332(3) . ?
F2 C34 1.333(3) . ?
F3 C34 1.335(3) . ?
S5B O13B 1.40(5) . ?
S5B O14B 1.36(4) . ?
S5B O15B 1.31(5) . ?
S5B C38B 1.89(6) . ?
F13B C38B 1.46(7) . ?
F14B C38B 1.20(7) . ?
F15B C38B 1.23(6) . ?
S4C O10C 1.515(13) . ?
S4C O12C 1.508(12) . ?
S4C O11C 1.358(10) . ?
S4C C37C 1.736(12) . ?
F12C C37C 1.296(15) . ?
F10C C37C 1.383(15) . ?
F11C C37C 1.386(15) . ?
S4A O10A 1.447(4) . ?
S4A O11A 1.426(3) . ?
S4A O12A 1.403(4) . ?
S4A C37A 1.825(6) . ?
F10A C37A 1.313(7) . ?
F11A C37A 1.319(5) . ?
F12A C37A 1.360(6) . ?
S2 O4 1.4482(18) . ?
S2 O5 1.4402(17) . ?
S2 O6 1.4388(18) . ?
S2 C35 1.822(3) . ?
F4 C35 1.327(3) . ?
F5 C35 1.338(3) . ?
F6 C35 1.335(3) . ?
S6 O16 1.4422(16) . ?
S6 O17 1.4418(18) . ?
S6 O18 1.4395(19) . ?
S6 C39 1.823(2) . ?
F16 C39 1.327(3) . ?
F17 C39 1.334(3) . ?
F18 C39 1.337(3) . ?
S3 O7 1.4435(16) . ?
S3 O8 1.4400(16) . ?
S3 O9 1.4394(17) . ?
S3 C36 1.834(2) . ?
F7 C36 1.327(3) . ?
F8 C36 1.331(3) . ?
F9 C36 1.335(3) . ?
S4B O10B 1.507(9) . ?
S4B O12B 1.432(9) . ?
S4B O11B 1.419(7) . ?
S4B C37B 1.763(9) . ?
F12B C37B 1.332(11) . ?
F11B C37B 1.282(10) . ?
F10B C37B 1.417(11) . ?
S5A O13A 1.437(4) . ?
S5A O14A 1.441(3) . ?
S5A O15A 1.436(4) . ?
S5A C38A 1.820(3) . ?
F13A C38A 1.335(3) . ?
F14A C38A 1.341(3) . ?
F15A C38A 1.328(3) . ?
N7 C43 1.075(6) . ?
C43 C44 1.504(9) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
N8 C45 1.070(9) . ?
C45 C46 1.472(10) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
N9 C47 1.103(11) . ?
C47 C48 1.457(12) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
Cl10 C50 1.761(16) . ?
Cl9 C50 1.702(16) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
Cl3B C41B 1.683(10) . ?
Cl4B C41B 1.682(10) . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
Cl7 C49 1.828(11) . ?
Cl8 C49 1.648(11) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
Cl11 C51 1.745(14) . ?
Cl12 C51 1.736(14) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
Cl5A C42A 1.712(10) . ?
Cl6A C42A 1.774(8) . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
Cl2 C40 1.770(2) . ?
Cl1 C40 1.779(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
Cl3A C41A 1.777(4) . ?
Cl4A C41A 1.729(4) . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
Cl5B C42B 1.682(15) . ?
Cl6B C42B 1.707(18) . ?
C42B H42A 0.9700 . ?
C42B H42B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2A P1A P3A 94.41(2) . . ?
P2A P1A P4A 96.89(2) . . ?
P3A P1A P4A 92.77(2) . . ?
P1A P2A P5A 105.75(3) . . ?
C1A P2A P1A 109.70(6) . . ?
C1A P2A P5A 108.17(6) . . ?
P1A P3A P6A 105.86(3) . . ?
C12A P3A P1A 107.82(6) . . ?
C12A P3A P6A 109.39(6) . . ?
P1A P4A P7A 105.01(3) . . ?
C23A P4A P1A 106.06(6) . . ?
C23A P4A P7A 108.95(7) . . ?
P2A P5A P6A 95.46(2) . . ?
P7A P5A P2A 107.91(3) . . ?
P7A P5A P6A 60.27(2) . . ?
P5A P6A P3A 107.24(3) . . ?
P7A P6A P3A 95.43(2) . . ?
P7A P6A P5A 59.35(2) . . ?
P5A P7A P4A 98.04(3) . . ?
P5A P7A P6A 60.37(2) . . ?
P6A P7A P4A 107.52(3) . . ?
C1A N1A C2A 109.23(16) . . ?
C1A N1A C4A 123.97(16) . . ?
C2A N1A C4A 126.80(17) . . ?
C1A N2A C3A 108.94(16) . . ?
C1A N2A C7A 124.75(16) . . ?
C3A N2A C7A 126.28(15) . . ?
C12A N3A C13A 109.27(16) . . ?
C12A N3A C15A 123.59(16) . . ?
C13A N3A C15A 127.14(16) . . ?
C12A N4A C14A 109.08(15) . . ?
C12A N4A C18A 124.54(15) . . ?
C14A N4A C18A 126.15(16) . . ?
C23A N5A C24A 109.40(16) . . ?
C23A N5A C26A 123.61(16) . . ?
C24A N5A C26A 126.95(16) . . ?
C23A N6A C25A 109.12(16) . . ?
C23A N6A C29A 125.25(16) . . ?
C25A N6A C29A 125.62(16) . . ?
N1A C1A P2A 118.55(14) . . ?
N2A C1A P2A 133.33(15) . . ?
N2A C1A N1A 107.33(16) . . ?
N1A C2A C10A 125.79(18) . . ?
C3A C2A N1A 106.98(17) . . ?
C3A C2A C10A 127.23(18) . . ?
N2A C3A C11A 125.85(18) . . ?
C2A C3A N2A 107.51(16) . . ?
C2A C3A C11A 126.63(18) . . ?
N1A C4A H4A 107.2 . . ?
N1A C4A C5A 111.53(17) . . ?
N1A C4A C6A 110.76(16) . . ?
C5A C4A H4A 107.2 . . ?
C6A C4A H4A 107.2 . . ?
C6A C4A C5A 112.74(18) . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4A C6A H6AA 109.5 . . ?
C4A C6A H6AB 109.5 . . ?
C4A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N2A C7A H7A 106.5 . . ?
N2A C7A C8A 111.27(16) . . ?
N2A C7A C9A 111.96(15) . . ?
C8A C7A H7A 106.5 . . ?
C8A C7A C9A 113.55(16) . . ?
C9A C7A H7A 106.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C2A C10A H10A 109.5 . . ?
C2A C10A H10B 109.5 . . ?
C2A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C3A C11A H11A 109.5 . . ?
C3A C11A H11B 109.5 . . ?
C3A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N3A C12A P3A 118.50(14) . . ?
N4A C12A P3A 132.64(14) . . ?
N4A C12A N3A 107.17(16) . . ?
N3A C13A C21A 125.39(18) . . ?
C14A C13A N3A 107.36(16) . . ?
C14A C13A C21A 127.22(18) . . ?
N4A C14A C22A 125.87(18) . . ?
C13A C14A N4A 107.10(16) . . ?
C13A C14A C22A 127.02(18) . . ?
N3A C15A H15A 106.6 . . ?
N3A C15A C16A 111.36(16) . . ?
N3A C15A C17A 111.01(17) . . ?
C16A C15A H15A 106.6 . . ?
C17A C15A H15A 106.6 . . ?
C17A C15A C16A 114.18(17) . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N4A C18A H18A 106.5 . . ?
N4A C18A C19A 110.48(16) . . ?
N4A C18A C20A 112.02(16) . . ?
C19A C18A H18A 106.5 . . ?
C19A C18A C20A 114.34(17) . . ?
C20A C18A H18A 106.5 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C13A C21A H21A 109.5 . . ?
C13A C21A H21B 109.5 . . ?
C13A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C14A C22A H22A 109.5 . . ?
C14A C22A H22B 109.5 . . ?
C14A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N5A C23A P4A 118.76(14) . . ?
N5A C23A N6A 107.05(16) . . ?
N6A C23A P4A 133.32(15) . . ?
N5A C24A C32A 125.25(19) . . ?
C25A C24A N5A 107.22(17) . . ?
C25A C24A C32A 127.49(18) . . ?
N6A C25A C33A 124.78(18) . . ?
C24A C25A N6A 107.20(17) . . ?
C24A C25A C33A 128.00(18) . . ?
N5A C26A H26A 107.2 . . ?
N5A C26A C27A 112.62(16) . . ?
N5A C26A C28A 109.08(17) . . ?
C27A C26A H26A 107.2 . . ?
C27A C26A C28A 113.34(17) . . ?
C28A C26A H26A 107.2 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N6A C29A H29A 106.5 . . ?
N6A C29A C30A 112.17(18) . . ?
N6A C29A C31A 110.80(18) . . ?
C30A C29A H29A 106.5 . . ?
C30A C29A C31A 113.85(19) . . ?
C31A C29A H29A 106.5 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29A C31A H31A 109.5 . . ?
C29A C31A H31B 109.5 . . ?
C29A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C24A C32A H32A 109.5 . . ?
C24A C32A H32B 109.5 . . ?
C24A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C25A C33A H33A 109.5 . . ?
C25A C33A H33B 109.5 . . ?
C25A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
P2B P1B P3B 93.92(3) . . ?
P2B P1B P4B 94.25(3) . . ?
P3B P1B P4B 96.67(3) . . ?
P1B P2B P5B 105.77(3) . . ?
C1B P2B P1B 108.59(7) . . ?
C1B P2B P5B 109.06(7) . . ?
P1B P3B P6B 105.37(3) . . ?
C12B P3B P1B 109.94(6) . . ?
C12B P3B P6B 108.08(7) . . ?
P1B P4B P7B 104.93(3) . . ?
C23B P4B P1B 105.60(6) . . ?
C23B P4B P7B 108.62(7) . . ?
P2B P5B P7B 96.36(3) . . ?
P6B P5B P2B 107.14(3) . . ?
P6B P5B P7B 59.68(2) . . ?
P5B P6B P3B 95.73(3) . . ?
P7B P6B P3B 108.12(3) . . ?
P7B P6B P5B 60.25(2) . . ?
P5B P7B P4B 107.46(3) . . ?
P6B P7B P4B 97.34(3) . . ?
P6B P7B P5B 60.07(2) . . ?
C1B N1B C2B 108.84(17) . . ?
C1B N1B C4B 124.09(17) . . ?
C2B N1B C4B 126.82(17) . . ?
C1B N2B C3B 109.17(17) . . ?
C1B N2B C7B 123.42(17) . . ?
C3B N2B C7B 127.40(17) . . ?
C12B N3B C13B 108.83(16) . . ?
C12B N3B C15B 124.71(16) . . ?
C13B N3B C15B 126.43(16) . . ?
C12B N4B C14B 109.13(16) . . ?
C12B N4B C18B 124.22(16) . . ?
C14B N4B C18B 126.63(17) . . ?
C23B N5B C24B 109.19(19) . . ?
C23B N5B C26B 123.84(17) . . ?
C24B N5B C26B 126.94(19) . . ?
C23B N6B C25B 108.90(18) . . ?
C23B N6B C29B 125.38(17) . . ?
C25B N6B C29B 125.68(18) . . ?
N1B C1B P2B 132.53(15) . . ?
N1B C1B N2B 107.40(17) . . ?
N2B C1B P2B 117.98(14) . . ?
N1B C2B C10B 125.5(2) . . ?
C3B C2B N1B 107.34(18) . . ?
C3B C2B C10B 127.2(2) . . ?
N2B C3B C11B 124.7(2) . . ?
C2B C3B N2B 107.21(18) . . ?
C2B C3B C11B 128.1(2) . . ?
N1B C4B H4B 106.4 . . ?
N1B C4B C5B 110.75(18) . . ?
N1B C4B C6B 112.08(18) . . ?
C5B C4B H4B 106.4 . . ?
C5B C4B C6B 114.31(19) . . ?
C6B C4B H4B 106.4 . . ?
C4B C5B H5BA 109.5 . . ?
C4B C5B H5BB 109.5 . . ?
C4B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C4B C6B H6BA 109.5 . . ?
C4B C6B H6BB 109.5 . . ?
C4B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
N2B C7B H7B 106.4 . . ?
N2B C7B C8B 111.93(17) . . ?
N2B C7B C9B 111.47(18) . . ?
C8B C7B H7B 106.4 . . ?
C9B C7B H7B 106.4 . . ?
C9B C7B C8B 113.72(18) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C2B C10B H10D 109.5 . . ?
C2B C10B H10E 109.5 . . ?
C2B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C3B C11B H11D 109.5 . . ?
C3B C11B H11E 109.5 . . ?
C3B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N3B C12B P3B 132.96(15) . . ?
N3B C12B N4B 107.39(16) . . ?
N4B C12B P3B 118.59(14) . . ?
N3B C13B C21B 125.88(18) . . ?
C14B C13B N3B 107.55(17) . . ?
C14B C13B C21B 126.55(19) . . ?
N4B C14B C22B 125.87(19) . . ?
C13B C14B N4B 107.08(18) . . ?
C13B C14B C22B 127.04(19) . . ?
N3B C15B H15B 106.5 . . ?
N3B C15B C16B 111.23(17) . . ?
N3B C15B C17B 111.95(16) . . ?
C16B C15B H15B 106.5 . . ?
C16B C15B C17B 113.61(17) . . ?
C17B C15B H15B 106.5 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N4B C18B H18B 107.5 . . ?
N4B C18B C19B 111.36(18) . . ?
N4B C18B C20B 111.00(17) . . ?
C19B C18B H18B 107.5 . . ?
C20B C18B H18B 107.5 . . ?
C20B C18B C19B 111.66(19) . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C13B C21B H21D 109.5 . . ?
C13B C21B H21E 109.5 . . ?
C13B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C14B C22B H22D 109.5 . . ?
C14B C22B H22E 109.5 . . ?
C14B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N5B C23B P4B 118.81(15) . . ?
N5B C23B N6B 107.34(17) . . ?
N6B C23B P4B 132.98(16) . . ?
N5B C24B C32B 124.7(2) . . ?
C25B C24B N5B 107.2(2) . . ?
C25B C24B C32B 128.0(2) . . ?
N6B C25B C33B 124.2(2) . . ?
C24B C25B N6B 107.34(19) . . ?
C24B C25B C33B 128.4(2) . . ?
N5B C26B H26B 107.0 . . ?
N5B C26B C27B 112.48(18) . . ?
N5B C26B C28B 109.3(2) . . ?
C27B C26B H26B 107.0 . . ?
C27B C26B C28B 113.52(19) . . ?
C28B C26B H26B 107.0 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N6B C29B H29B 106.3 . . ?
N6B C29B C30B 111.9(2) . . ?
N6B C29B C31B 110.9(2) . . ?
C30B C29B H29B 106.3 . . ?
C30B C29B C31B 114.4(2) . . ?
C31B C29B H29B 106.3 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29B C31B H31D 109.5 . . ?
C29B C31B H31E 109.5 . . ?
C29B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C24B C32B H32D 109.5 . . ?
C24B C32B H32E 109.5 . . ?
C24B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C25B C33B H33D 109.5 . . ?
C25B C33B H33E 109.5 . . ?
C25B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
O1 S1 O3 115.35(11) . . ?
O1 S1 C34 104.02(11) . . ?
O2 S1 O1 115.41(11) . . ?
O2 S1 O3 114.12(11) . . ?
O2 S1 C34 103.16(11) . . ?
O3 S1 C34 102.36(11) . . ?
F1 C34 S1 111.73(16) . . ?
F1 C34 F2 106.9(2) . . ?
F1 C34 F3 107.70(19) . . ?
F2 C34 S1 111.47(16) . . ?
F2 C34 F3 107.17(19) . . ?
F3 C34 S1 111.65(17) . . ?
O13B S5B C38B 113(3) . . ?
O14B S5B O13B 107(2) . . ?
O14B S5B C38B 107(2) . . ?
O15B S5B O13B 125(3) . . ?
O15B S5B O14B 106(2) . . ?
O15B S5B C38B 99(3) . . ?
F13B C38B S5B 102(4) . . ?
F14B C38B S5B 111(4) . . ?
F14B C38B F13B 106(5) . . ?
F14B C38B F15B 124(6) . . ?
F15B C38B S5B 108(4) . . ?
F15B C38B F13B 103(4) . . ?
O10C S4C C37C 99.1(9) . . ?
O12C S4C O10C 109.8(10) . . ?
O12C S4C C37C 105.6(8) . . ?
O11C S4C O10C 107.9(10) . . ?
O11C S4C O12C 112.5(9) . . ?
O11C S4C C37C 121.0(9) . . ?
F12C C37C S4C 116.3(13) . . ?
F12C C37C F10C 105.2(13) . . ?
F12C C37C F11C 109.8(14) . . ?
F10C C37C S4C 109.3(10) . . ?
F10C C37C F11C 101.7(12) . . ?
F11C C37C S4C 113.2(11) . . ?
O10A S4A C37A 100.8(3) . . ?
O11A S4A O10A 114.7(3) . . ?
O11A S4A C37A 104.9(3) . . ?
O12A S4A O10A 114.4(2) . . ?
O12A S4A O11A 116.2(2) . . ?
O12A S4A C37A 103.2(2) . . ?
F10A C37A S4A 112.2(4) . . ?
F10A C37A F11A 107.4(5) . . ?
F10A C37A F12A 107.9(5) . . ?
F11A C37A S4A 113.6(4) . . ?
F11A C37A F12A 106.0(4) . . ?
F12A C37A S4A 109.4(4) . . ?
O4 S2 C35 102.12(11) . . ?
O5 S2 O4 114.30(12) . . ?
O5 S2 C35 103.26(11) . . ?
O6 S2 O4 115.23(12) . . ?
O6 S2 O5 115.10(11) . . ?
O6 S2 C35 104.48(12) . . ?
F4 C35 S2 111.57(17) . . ?
F4 C35 F5 107.3(2) . . ?
F4 C35 F6 107.3(2) . . ?
F5 C35 S2 111.72(18) . . ?
F6 C35 S2 111.44(17) . . ?
F6 C35 F5 107.2(2) . . ?
O16 S6 C39 102.57(11) . . ?
O17 S6 O16 114.91(11) . . ?
O17 S6 C39 102.95(11) . . ?
O18 S6 O16 114.55(11) . . ?
O18 S6 O17 115.64(12) . . ?
O18 S6 C39 103.72(11) . . ?
F16 C39 S6 110.84(15) . . ?
F16 C39 F17 108.09(19) . . ?
F16 C39 F18 107.4(2) . . ?
F17 C39 S6 111.57(16) . . ?
F17 C39 F18 107.08(18) . . ?
F18 C39 S6 111.62(16) . . ?
O7 S3 C36 103.95(10) . . ?
O8 S3 O7 114.94(10) . . ?
O8 S3 C36 102.97(10) . . ?
O9 S3 O7 115.11(10) . . ?
O9 S3 O8 114.85(10) . . ?
O9 S3 C36 102.60(11) . . ?
F7 C36 S3 111.78(16) . . ?
F7 C36 F8 108.2(2) . . ?
F7 C36 F9 107.70(18) . . ?
F8 C36 S3 110.47(15) . . ?
F8 C36 F9 107.23(19) . . ?
F9 C36 S3 111.28(15) . . ?
O10B S4B C37B 100.8(5) . . ?
O12B S4B O10B 112.3(6) . . ?
O12B S4B C37B 109.3(5) . . ?
O11B S4B O10B 111.7(6) . . ?
O11B S4B O12B 113.2(6) . . ?
O11B S4B C37B 108.8(5) . . ?
F12B C37B S4B 108.1(7) . . ?
F12B C37B F10B 107.9(8) . . ?
F11B C37B S4B 117.2(7) . . ?
F11B C37B F12B 107.1(8) . . ?
F11B C37B F10B 104.2(7) . . ?
F10B C37B S4B 111.9(7) . . ?
O13A S5A O14A 115.03(19) . . ?
O13A S5A C38A 103.99(19) . . ?
O14A S5A C38A 103.34(15) . . ?
O15A S5A O13A 115.2(2) . . ?
O15A S5A O14A 114.00(19) . . ?
O15A S5A C38A 103.06(18) . . ?
F13A C38A S5A 111.93(19) . . ?
F13A C38A F14A 106.7(2) . . ?
F14A C38A S5A 112.1(2) . . ?
F15A C38A S5A 111.73(19) . . ?
F15A C38A F13A 107.3(2) . . ?
F15A C38A F14A 106.7(2) . . ?
N7 C43 C44 176.3(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C45 C46 178.0(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N9 C47 C48 177.2(12) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Cl10 C50 H50A 108.6 . . ?
Cl10 C50 H50B 108.6 . . ?
Cl9 C50 Cl10 114.6(14) . . ?
Cl9 C50 H50A 108.6 . . ?
Cl9 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
Cl3B C41B H41C 107.1 . . ?
Cl3B C41B H41D 107.1 . . ?
Cl4B C41B Cl3B 121.0(12) . . ?
Cl4B C41B H41C 107.1 . . ?
Cl4B C41B H41D 107.1 . . ?
H41C C41B H41D 106.8 . . ?
Cl7 C49 H49A 109.3 . . ?
Cl7 C49 H49B 109.3 . . ?
Cl8 C49 Cl7 111.8(7) . . ?
Cl8 C49 H49A 109.3 . . ?
Cl8 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
Cl11 C51 H51A 108.3 . . ?
Cl11 C51 H51B 108.3 . . ?
Cl12 C51 Cl11 115.8(11) . . ?
Cl12 C51 H51A 108.3 . . ?
Cl12 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
Cl5A C42A Cl6A 112.7(4) . . ?
Cl5A C42A H42C 109.1 . . ?
Cl5A C42A H42D 109.1 . . ?
Cl6A C42A H42C 109.1 . . ?
Cl6A C42A H42D 109.1 . . ?
H42C C42A H42D 107.8 . . ?
Cl2 C40 Cl1 109.68(12) . . ?
Cl2 C40 H40A 109.7 . . ?
Cl2 C40 H40B 109.7 . . ?
Cl1 C40 H40A 109.7 . . ?
Cl1 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
Cl3A C41A H41A 109.6 . . ?
Cl3A C41A H41B 109.6 . . ?
Cl4A C41A Cl3A 110.4(2) . . ?
Cl4A C41A H41A 109.6 . . ?
Cl4A C41A H41B 109.6 . . ?
H41A C41A H41B 108.1 . . ?
Cl5B C42B Cl6B 114.2(9) . . ?
Cl5B C42B H42A 108.7 . . ?
Cl5B C42B H42B 108.7 . . ?
Cl6B C42B H42A 108.7 . . ?
Cl6B C42B H42B 108.7 . . ?
H42A C42B H42B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1A P2A C1A N1A -101.82(14) . . . . ?
P1A P2A C1A N2A 89.75(19) . . . . ?
P1A P3A C12A N3A -96.18(14) . . . . ?
P1A P3A C12A N4A 100.78(18) . . . . ?
P1A P4A C23A N5A -94.84(14) . . . . ?
P1A P4A C23A N6A 97.43(18) . . . . ?
P5A P2A C1A N1A 143.29(13) . . . . ?
P5A P2A C1A N2A -25.1(2) . . . . ?
P6A P3A C12A N3A 149.15(13) . . . . ?
P6A P3A C12A N4A -13.9(2) . . . . ?
P7A P4A C23A N5A 152.59(13) . . . . ?
P7A P4A C23A N6A -15.1(2) . . . . ?
N1A C2A C3A N2A -0.4(2) . . . . ?
N1A C2A C3A C11A 178.73(19) . . . . ?
N3A C13A C14A N4A -0.8(2) . . . . ?
N3A C13A C14A C22A 178.22(19) . . . . ?
N5A C24A C25A N6A -0.8(2) . . . . ?
N5A C24A C25A C33A -179.63(19) . . . . ?
C1A N1A C2A C3A -0.2(2) . . . . ?
C1A N1A C2A C10A -179.8(2) . . . . ?
C1A N1A C4A C5A 129.1(2) . . . . ?
C1A N1A C4A C6A -104.4(2) . . . . ?
C1A N2A C3A C2A 0.8(2) . . . . ?
C1A N2A C3A C11A -178.34(19) . . . . ?
C1A N2A C7A C8A -115.7(2) . . . . ?
C1A N2A C7A C9A 116.0(2) . . . . ?
C2A N1A C1A P2A -170.58(13) . . . . ?
C2A N1A C1A N2A 0.6(2) . . . . ?
C2A N1A C4A C5A -50.5(3) . . . . ?
C2A N1A C4A C6A 76.0(3) . . . . ?
C3A N2A C1A P2A 168.49(15) . . . . ?
C3A N2A C1A N1A -0.9(2) . . . . ?
C3A N2A C7A C8A 62.1(2) . . . . ?
C3A N2A C7A C9A -66.1(2) . . . . ?
C4A N1A C1A P2A 9.8(2) . . . . ?
C4A N1A C1A N2A -179.03(16) . . . . ?
C4A N1A C2A C3A 179.51(18) . . . . ?
C4A N1A C2A C10A -0.1(3) . . . . ?
C7A N2A C1A P2A -13.4(3) . . . . ?
C7A N2A C1A N1A 177.28(16) . . . . ?
C7A N2A C3A C2A -177.33(17) . . . . ?
C7A N2A C3A C11A 3.5(3) . . . . ?
C10A C2A C3A N2A 179.2(2) . . . . ?
C10A C2A C3A C11A -1.7(4) . . . . ?
C12A N3A C13A C14A 0.1(2) . . . . ?
C12A N3A C13A C21A -177.93(19) . . . . ?
C12A N3A C15A C16A 123.85(19) . . . . ?
C12A N3A C15A C17A -107.7(2) . . . . ?
C12A N4A C14A C13A 1.2(2) . . . . ?
C12A N4A C14A C22A -177.83(18) . . . . ?
C12A N4A C18A C19A -116.7(2) . . . . ?
C12A N4A C18A C20A 114.5(2) . . . . ?
C13A N3A C12A P3A -166.40(13) . . . . ?
C13A N3A C12A N4A 0.6(2) . . . . ?
C13A N3A C15A C16A -56.5(3) . . . . ?
C13A N3A C15A C17A 71.9(2) . . . . ?
C14A N4A C12A P3A 163.33(15) . . . . ?
C14A N4A C12A N3A -1.1(2) . . . . ?
C14A N4A C18A C19A 57.3(2) . . . . ?
C14A N4A C18A C20A -71.5(2) . . . . ?
C15A N3A C12A P3A 13.3(2) . . . . ?
C15A N3A C12A N4A -179.67(16) . . . . ?
C15A N3A C13A C14A -179.59(18) . . . . ?
C15A N3A C13A C21A 2.4(3) . . . . ?
C18A N4A C12A P3A -21.8(3) . . . . ?
C18A N4A C12A N3A 173.75(16) . . . . ?
C18A N4A C14A C13A -173.58(17) . . . . ?
C18A N4A C14A C22A 7.4(3) . . . . ?
C21A C13A C14A N4A 177.2(2) . . . . ?
C21A C13A C14A C22A -3.8(3) . . . . ?
C23A N5A C24A C25A 0.2(2) . . . . ?
C23A N5A C24A C32A -177.60(19) . . . . ?
C23A N5A C26A C27A 135.41(19) . . . . ?
C23A N5A C26A C28A -97.8(2) . . . . ?
C23A N6A C25A C24A 1.1(2) . . . . ?
C23A N6A C25A C33A 179.98(19) . . . . ?
C23A N6A C29A C30A -127.1(2) . . . . ?
C23A N6A C29A C31A 104.4(2) . . . . ?
C24A N5A C23A P4A -170.24(13) . . . . ?
C24A N5A C23A N6A 0.5(2) . . . . ?
C24A N5A C26A C27A -47.1(3) . . . . ?
C24A N5A C26A C28A 79.6(2) . . . . ?
C25A N6A C23A P4A 167.83(15) . . . . ?
C25A N6A C23A N5A -0.9(2) . . . . ?
C25A N6A C29A C30A 53.9(3) . . . . ?
C25A N6A C29A C31A -74.6(2) . . . . ?
C26A N5A C23A P4A 7.6(2) . . . . ?
C26A N5A C23A N6A 178.31(16) . . . . ?
C26A N5A C24A C25A -177.57(17) . . . . ?
C26A N5A C24A C32A 4.6(3) . . . . ?
C29A N6A C23A P4A -11.3(3) . . . . ?
C29A N6A C23A N5A 179.92(17) . . . . ?
C29A N6A C25A C24A -179.80(18) . . . . ?
C29A N6A C25A C33A -0.9(3) . . . . ?
C32A C24A C25A N6A 177.0(2) . . . . ?
C32A C24A C25A C33A -1.9(4) . . . . ?
P1B P2B C1B N1B -101.65(19) . . . . ?
P1B P2B C1B N2B 97.07(15) . . . . ?
P1B P3B C12B N3B -90.14(19) . . . . ?
P1B P3B C12B N4B 103.33(15) . . . . ?
P1B P4B C23B N5B 95.78(16) . . . . ?
P1B P4B C23B N6B -96.40(19) . . . . ?
P5B P2B C1B N1B 13.2(2) . . . . ?
P5B P2B C1B N2B -148.12(14) . . . . ?
P6B P3B C12B N3B 24.4(2) . . . . ?
P6B P3B C12B N4B -142.15(14) . . . . ?
P7B P4B C23B N5B -152.10(14) . . . . ?
P7B P4B C23B N6B 15.7(2) . . . . ?
N1B C2B C3B N2B 0.9(2) . . . . ?
N1B C2B C3B C11B -177.0(2) . . . . ?
N3B C13B C14B N4B 0.3(2) . . . . ?
N3B C13B C14B C22B -178.5(2) . . . . ?
N5B C24B C25B N6B 1.0(3) . . . . ?
N5B C24B C25B C33B 178.8(2) . . . . ?
C1B N1B C2B C3B -1.7(2) . . . . ?
C1B N1B C2B C10B 179.4(2) . . . . ?
C1B N1B C4B C5B 113.5(2) . . . . ?
C1B N1B C4B C6B -117.6(2) . . . . ?
C1B N2B C3B C2B 0.3(2) . . . . ?
C1B N2B C3B C11B 178.2(2) . . . . ?
C1B N2B C7B C8B -122.9(2) . . . . ?
C1B N2B C7B C9B 108.4(2) . . . . ?
C2B N1B C1B P2B -160.85(17) . . . . ?
C2B N1B C1B N2B 1.9(2) . . . . ?
C2B N1B C4B C5B -60.1(3) . . . . ?
C2B N1B C4B C6B 68.9(3) . . . . ?
C3B N2B C1B P2B 164.31(15) . . . . ?
C3B N2B C1B N1B -1.3(2) . . . . ?
C3B N2B C7B C8B 55.5(3) . . . . ?
C3B N2B C7B C9B -73.1(3) . . . . ?
C4B N1B C1B P2B 24.6(3) . . . . ?
C4B N1B C1B N2B -172.69(18) . . . . ?
C4B N1B C2B C3B 172.7(2) . . . . ?
C4B N1B C2B C10B -6.2(3) . . . . ?
C7B N2B C1B P2B -17.0(3) . . . . ?
C7B N2B C1B N1B 177.37(17) . . . . ?
C7B N2B C3B C2B -178.36(19) . . . . ?
C7B N2B C3B C11B -0.4(3) . . . . ?
C10B C2B C3B N2B 179.7(2) . . . . ?
C10B C2B C3B C11B 1.8(4) . . . . ?
C12B N3B C13B C14B -0.9(2) . . . . ?
C12B N3B C13B C21B -179.9(2) . . . . ?
C12B N3B C15B C16B 117.5(2) . . . . ?
C12B N3B C15B C17B -114.1(2) . . . . ?
C12B N4B C14B C13B 0.4(2) . . . . ?
C12B N4B C14B C22B 179.2(2) . . . . ?
C12B N4B C18B C19B -126.8(2) . . . . ?
C12B N4B C18B C20B 108.2(2) . . . . ?
C13B N3B C12B P3B -166.49(16) . . . . ?
C13B N3B C12B N4B 1.1(2) . . . . ?
C13B N3B C15B C16B -60.1(2) . . . . ?
C13B N3B C15B C17B 68.2(2) . . . . ?
C14B N4B C12B P3B 168.74(14) . . . . ?
C14B N4B C12B N3B -1.0(2) . . . . ?
C14B N4B C18B C19B 51.7(3) . . . . ?
C14B N4B C18B C20B -73.4(3) . . . . ?
C15B N3B C12B P3B 15.5(3) . . . . ?
C15B N3B C12B N4B -176.88(17) . . . . ?
C15B N3B C13B C14B 177.09(18) . . . . ?
C15B N3B C13B C21B -1.9(3) . . . . ?
C18B N4B C12B P3B -12.6(3) . . . . ?
C18B N4B C12B N3B 177.71(17) . . . . ?
C18B N4B C14B C13B -178.22(19) . . . . ?
C18B N4B C14B C22B 0.5(3) . . . . ?
C21B C13B C14B N4B 179.3(2) . . . . ?
C21B C13B C14B C22B 0.6(4) . . . . ?
C23B N5B C24B C25B -0.4(3) . . . . ?
C23B N5B C24B C32B 176.1(2) . . . . ?
C23B N5B C26B C27B -133.9(2) . . . . ?
C23B N5B C26B C28B 99.0(2) . . . . ?
C23B N6B C25B C24B -1.3(2) . . . . ?
C23B N6B C25B C33B -179.2(2) . . . . ?
C23B N6B C29B C30B -108.8(2) . . . . ?
C23B N6B C29B C31B 122.0(2) . . . . ?
C24B N5B C23B P4B 170.29(16) . . . . ?
C24B N5B C23B N6B -0.4(2) . . . . ?
C24B N5B C26B C27B 48.1(3) . . . . ?
C24B N5B C26B C28B -78.9(3) . . . . ?
C25B N6B C23B P4B -167.77(17) . . . . ?
C25B N6B C23B N5B 1.1(2) . . . . ?
C25B N6B C29B C30B 73.7(3) . . . . ?
C25B N6B C29B C31B -55.4(3) . . . . ?
C26B N5B C23B P4B -8.0(3) . . . . ?
C26B N5B C23B N6B -178.69(18) . . . . ?
C26B N5B C24B C25B 177.8(2) . . . . ?
C26B N5B C24B C32B -5.7(4) . . . . ?
C29B N6B C23B P4B 14.4(3) . . . . ?
C29B N6B C23B N5B -176.75(18) . . . . ?
C29B N6B C25B C24B 176.5(2) . . . . ?
C29B N6B C25B C33B -1.4(4) . . . . ?
C32B C24B C25B N6B -175.3(3) . . . . ?
C32B C24B C25B C33B 2.5(5) . . . . ?
O1 S1 C34 F1 60.22(19) . . . . ?
O1 S1 C34 F2 179.72(16) . . . . ?
O1 S1 C34 F3 -60.46(19) . . . . ?
O2 S1 C34 F1 -60.61(19) . . . . ?
O2 S1 C34 F2 58.89(19) . . . . ?
O2 S1 C34 F3 178.71(16) . . . . ?
O3 S1 C34 F1 -179.36(17) . . . . ?
O3 S1 C34 F2 -59.86(18) . . . . ?
O3 S1 C34 F3 59.96(18) . . . . ?
O13B S5B C38B F13B -60(4) . . . . ?
O13B S5B C38B F14B 53(5) . . . . ?
O13B S5B C38B F15B -168(4) . . . . ?
O14B S5B C38B F13B 57(4) . . . . ?
O14B S5B C38B F14B 170(4) . . . . ?
O14B S5B C38B F15B -51(4) . . . . ?
O15B S5B C38B F13B 167(3) . . . . ?
O15B S5B C38B F14B -81(5) . . . . ?
O15B S5B C38B F15B 58(4) . . . . ?
O10C S4C C37C F12C 165.5(17) . . . . ?
O10C S4C C37C F10C 46.5(15) . . . . ?
O10C S4C C37C F11C -66.0(15) . . . . ?
O12C S4C C37C F12C 51.8(17) . . . . ?
O12C S4C C37C F10C -67.1(13) . . . . ?
O12C S4C C37C F11C -179.6(13) . . . . ?
O11C S4C C37C F12C -77.3(18) . . . . ?
O11C S4C C37C F10C 163.8(12) . . . . ?
O11C S4C C37C F11C 51.2(16) . . . . ?
O10A S4A C37A F10A 64.3(5) . . . . ?
O10A S4A C37A F11A -57.8(5) . . . . ?
O10A S4A C37A F12A -176.0(4) . . . . ?
O11A S4A C37A F10A -176.3(4) . . . . ?
O11A S4A C37A F11A 61.6(5) . . . . ?
O11A S4A C37A F12A -56.6(4) . . . . ?
O12A S4A C37A F10A -54.2(5) . . . . ?
O12A S4A C37A F11A -176.2(4) . . . . ?
O12A S4A C37A F12A 65.5(4) . . . . ?
O4 S2 C35 F4 60.79(19) . . . . ?
O4 S2 C35 F5 -59.36(19) . . . . ?
O4 S2 C35 F6 -179.30(17) . . . . ?
O5 S2 C35 F4 -58.10(19) . . . . ?
O5 S2 C35 F5 -178.24(17) . . . . ?
O5 S2 C35 F6 61.8(2) . . . . ?
O6 S2 C35 F4 -178.83(17) . . . . ?
O6 S2 C35 F5 61.03(19) . . . . ?
O6 S2 C35 F6 -58.9(2) . . . . ?
O16 S6 C39 F16 -66.07(18) . . . . ?
O16 S6 C39 F17 54.44(18) . . . . ?
O16 S6 C39 F18 174.20(16) . . . . ?
O17 S6 C39 F16 53.54(19) . . . . ?
O17 S6 C39 F17 174.05(16) . . . . ?
O17 S6 C39 F18 -66.19(18) . . . . ?
O18 S6 C39 F16 174.41(17) . . . . ?
O18 S6 C39 F17 -65.07(18) . . . . ?
O18 S6 C39 F18 54.69(18) . . . . ?
O7 S3 C36 F7 56.13(18) . . . . ?
O7 S3 C36 F8 176.68(16) . . . . ?
O7 S3 C36 F9 -64.33(18) . . . . ?
O8 S3 C36 F7 -64.07(18) . . . . ?
O8 S3 C36 F8 56.48(19) . . . . ?
O8 S3 C36 F9 175.47(16) . . . . ?
O9 S3 C36 F7 176.37(16) . . . . ?
O9 S3 C36 F8 -63.09(19) . . . . ?
O9 S3 C36 F9 55.90(18) . . . . ?
O10B S4B C37B F12B -178.6(8) . . . . ?
O10B S4B C37B F11B -57.5(9) . . . . ?
O10B S4B C37B F10B 62.7(8) . . . . ?
O12B S4B C37B F12B 63.0(8) . . . . ?
O12B S4B C37B F11B -175.9(8) . . . . ?
O12B S4B C37B F10B -55.7(8) . . . . ?
O11B S4B C37B F12B -61.0(9) . . . . ?
O11B S4B C37B F11B 60.0(9) . . . . ?
O11B S4B C37B F10B -179.7(7) . . . . ?
O13A S5A C38A F13A -55.3(2) . . . . ?
O13A S5A C38A F14A 64.7(2) . . . . ?
O13A S5A C38A F15A -175.6(2) . . . . ?
O14A S5A C38A F13A 65.2(2) . . . . ?
O14A S5A C38A F14A -174.8(2) . . . . ?
O14A S5A C38A F15A -55.1(2) . . . . ?
O15A S5A C38A F13A -175.8(2) . . . . ?
O15A S5A C38A F14A -55.9(2) . . . . ?
O15A S5A C38A F15A 63.9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.495
_oxdiff_exptl_absorpt_empirical_full_min 0.570
####################################################################### 
# 
# 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_3OTf4
_database_code_depnum_ccdc_archive 'CCDC 1884157'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dersden
Germany
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_3OTf4               
;
PROBLEM: Short Inter D...A Contact  P4       ..O7A      .       2.89 Ang.
RESPONSE: This is a short contact between the minor disordered moiety of an anion and the tetracation
;
_audit_creation_date             2018-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H79 N8 P4, 4(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C52 H85 F12 N10 O12 P4 S4'
_chemical_formula_weight         1522.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C51H85F12N10O12P4S4
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'
F F 0.0727 0.0534 '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'
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'

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

_cell_length_a                   19.31294(18)
_cell_length_b                   16.76136(17)
_cell_length_c                   23.1443(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.4253(10)
_cell_angle_gamma                90
_cell_volume                     7222.20(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22416
_cell_measurement_temperature    104.6(7)
_cell_measurement_theta_max      76.4770
_cell_measurement_theta_min      3.2810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3180
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -5 0 0.1538
2 5 0 0.1538
-2 1 5 0.1363
2 -1 -5 0.1363
-4 -3 5 0.1606
4 3 -5 0.1606
5 -1 2 0.0636
2 1 5 0.1004
-2 -1 -5 0.1004
1 -5 -3 0.1534
-1 5 3 0.1534
3 4 -5 0.1560
-3 -4 5 0.1560
2 5 -2 0.1539
-2 -5 2 0.1539
-5 1 -1 0.0509
5 0 -2 0.1144
5 -3 -3 0.1113
5 -2 2 0.0726
2 0 5 0.1077
-5 2 -2 0.0616
-3 0 -5 0.0846
5 0 1 0.0831
5 -1 -2 0.1025

_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.124
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0000 -5.0000 -0.0000 -0.1854 0.4101 0.1897
2.0000 5.0000 0.0000 0.1854 -0.4101 -0.1897
-2.0000 1.0000 5.0000 0.0041 0.0872 -0.3419
2.0000 -1.0000 -5.0000 -0.0041 -0.0872 0.3419
-4.0000 -3.0000 5.0000 -0.1765 0.4172 -0.1971
4.0000 3.0000 -5.0000 0.1765 -0.4172 0.1971
5.0000 -1.0000 1.9999 0.4632 0.1181 0.0278
2.0000 1.0000 5.0000 0.3270 0.0673 -0.2718
-2.0000 -1.0000 -5.0000 -0.3270 -0.0673 0.2718
1.0000 -5.0000 -3.0000 -0.0397 0.3008 0.3994
-1.0000 5.0000 3.0000 0.0397 -0.3008 -0.3994
3.0000 4.0000 -5.0000 0.1006 -0.4923 0.1346
-3.0000 -4.0000 5.0000 -0.1006 0.4923 -0.1346
2.0000 5.0000 -2.0000 0.1211 -0.4730 -0.0850
-2.0000 -5.0000 2.0000 -0.1211 0.4730 0.0850
-5.0000 1.0000 -0.9999 -0.4310 -0.0867 -0.0802
5.0000 -0.0000 -2.0001 0.3394 -0.0877 0.1923
5.0000 -3.0000 -3.0001 0.2928 0.1209 0.3796
5.0000 -2.0000 1.9999 0.4584 0.1982 0.0727
2.0000 -0.0000 5.0000 0.3222 0.1474 -0.2269
-5.0000 2.0000 -1.9999 -0.4584 -0.1982 -0.0727
-3.0000 0.0000 -5.0000 -0.4030 -0.1424 0.2093
5.0000 -0.0000 0.9999 0.4358 0.0067 0.0352
5.0000 -1.0000 -2.0001 0.3346 -0.0077 0.2373

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.813
_diffrn_reflns_theta_min         2.373
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104.6(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  -4.00   0.50    2.00    --   42.62 -38.00  90.00   52
  2  ω      1.00  83.00   0.50    2.00    --   42.62 -99.00  30.00  164
  3  ω     23.00  67.00   0.50    2.00    --   42.62-125.00 -30.00   88
  4  ω     60.00  93.00   0.50    8.00    --  111.00 -94.00-150.00   66
  5  ω     98.00 131.00   0.50    8.00    --  111.00 -61.00-120.00   66
  6  ω    101.00 132.00   0.50    8.00    --  111.00  45.00 -60.00   62
  7  ω     97.00 176.00   0.50    8.00    --  111.00  83.00 -26.00  158
  8  ω    130.00 178.00   0.50    8.00    --  111.00 125.00 -60.00   96
  9  ω    110.00 172.00   0.50    8.00    --  111.00 125.00 -90.00  124
 10  ω    134.00 161.00   0.50    8.00    --  111.00  30.00  30.00   54
 11  ω     89.00 172.00   0.50    8.00    --  111.00  45.00 -30.00  166
 12  ω     88.00 163.00   0.50    8.00    --  111.00  77.00 -90.00  150
 13  ω     52.00 107.00   0.50    8.00    --  111.00 -94.00 120.00  110
 14  ω     42.00 121.00   0.50    8.00    --  111.00-125.00   0.00  158
 15  ω     55.00  80.00   0.50    8.00    --  111.00-125.00 -90.00   50
 16  ω     44.00  92.00   0.50    8.00    --  111.00 -94.00 -90.00   96
 17  ω     30.00 106.00   0.50    8.00    --  111.00 -94.00  90.00  152
 18  ω    -63.00 -25.00   0.50    2.00    --  -38.50  57.00-180.00   76
 19  ω   -108.00 -21.00   0.50    2.00    --  -38.50 -38.00 150.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0807340000
_diffrn_orient_matrix_UB_12      0.0047899000
_diffrn_orient_matrix_UB_13      0.0321547000
_diffrn_orient_matrix_UB_21      -0.0049597000
_diffrn_orient_matrix_UB_22      -0.0800336000
_diffrn_orient_matrix_UB_23      0.0314571000
_diffrn_orient_matrix_UB_31      0.0175164000
_diffrn_orient_matrix_UB_32      -0.0449521000
_diffrn_orient_matrix_UB_33      -0.0523799000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13385
_reflns_number_total             15049
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         15049
_refine_ls_number_restraints     313
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0915P)²+5.6436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1621
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28A-C26
 1.51 with sigma of 0.01
 C28B-C26
 1.51 with sigma of 0.01
 C27A-C26
 1.51 with sigma of 0.01
 C27B-C26
 1.51 with sigma of 0.01
 S3A-O7A \\sim S3A-O8A \\sim S3A-O9A \\sim S3-O7 \\sim S3-O9 \\sim S3-O8
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
F11 \\sim S4 \\sim O12 \\sim O11 \\sim O10 \\sim C48 \\sim F12 \\sim F10 \\sim
O10A \\sim S4A \\sim O11A \\sim O12A \\sim C48A \\sim F10A \\sim F11A \\sim
F12A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C28A \\sim C28B \\sim C26: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Same fragment restrains
{C28B, C26, C27B} sigma for 1-2: 0.02, 1-3: 0.02
as
{C31, C29, C30}
{S4, O12, O11, O10, C48, F12, F10, F11} sigma for 1-2: 0.02, 1-3: 0.02
{S4A, O10A, O11A, O12A, C48A, F10A, F11A, F12A} sigma for 1-2: 0.02, 1-3: 0.02
as
{S1, O3, O1, O2, C45, F2, F1, F3}
5. Others
 Sof(C28B)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C27B)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=1-FVAR(1)
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=
 Sof(H27F)=FVAR(1)
 Sof(S4A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=Sof(C48A)=Sof(F10A)=Sof(F11A)=
 Sof(F12A)=1-FVAR(2)
 Sof(S4)=Sof(O12)=Sof(O11)=Sof(O10)=Sof(C48)=Sof(F12)=Sof(F10)=Sof(F11)=FVAR(2)
 Sof(O7A)=Sof(O9A)=Sof(O8A)=Sof(S3A)=Sof(C47A)=Sof(F8A)=Sof(F9A)=Sof(F7A)=1-
 FVAR(3)
 Sof(O9)=Sof(O8)=Sof(O7)=Sof(S3)=Sof(C47)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C15(H15), C18(H18), C29(H29), C37(H37), C40(H40)
6.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C28B(H28A,H28B,H28C), C27B(H27A,H27B,H27C), C28A(H28D,H28E,H28F),
 C27A(H27D,H27E,H27F), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C51(H51A,H51B,H51C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.25813(3) 0.43260(3) 0.77730(3) 0.03188(13) Uani 1 1 d . . . . .
P2 P 0.18035(3) 0.53350(3) 0.76995(3) 0.03162(13) Uani 1 1 d . . . . .
P3 P 0.23595(3) 0.57538(3) 0.70222(3) 0.03121(13) Uani 1 1 d . . . . .
P4 P 0.33245(3) 0.53269(3) 0.77249(2) 0.02912(13) Uani 1 1 d . . . . .
N1 N 0.26810(11) 0.32141(12) 0.86658(10) 0.0368(4) Uani 1 1 d . . . . .
N2 N 0.29819(11) 0.43801(11) 0.90818(9) 0.0339(4) Uani 1 1 d . . . . .
N3 N 0.07234(11) 0.43980(13) 0.68483(9) 0.0375(4) Uani 1 1 d . . . . .
N4 N 0.04042(10) 0.49107(12) 0.76032(9) 0.0356(4) Uani 1 1 d . . . . .
N5 N 0.25310(11) 0.72385(13) 0.65717(10) 0.0390(4) Uani 1 1 d . . . . .
N6 N 0.25619(10) 0.73722(11) 0.75145(9) 0.0325(4) Uani 1 1 d . . . . .
N7 N 0.39045(10) 0.45904(12) 0.68050(9) 0.0322(4) Uani 1 1 d . . . . .
N8 N 0.45655(10) 0.54925(11) 0.73796(8) 0.0310(4) Uani 1 1 d . . . . .
C1 C 0.27522(12) 0.39976(13) 0.85485(11) 0.0328(4) Uani 1 1 d . . . . .
C2 C 0.28684(14) 0.31055(15) 0.92766(13) 0.0429(6) Uani 1 1 d . . . . .
C3 C 0.30669(14) 0.38310(16) 0.95377(11) 0.0403(5) Uani 1 1 d . . . . .
C4 C 0.24457(14) 0.25821(16) 0.81900(14) 0.0458(6) Uani 1 1 d . . . . .
H4 H 0.2412 0.2863 0.7812 0.055 Uiso 1 1 calc R . . . .
C5 C 0.30138(18) 0.1970(2) 0.82220(16) 0.0595(8) Uani 1 1 d . . . . .
H5A H 0.3461 0.2230 0.8237 0.089 Uiso 1 1 calc GR . . . .
H5B H 0.2881 0.1635 0.7874 0.089 Uiso 1 1 calc GR . . . .
H5C H 0.3065 0.1652 0.8576 0.089 Uiso 1 1 calc GR . . . .
C6 C 0.17007(19) 0.2308(3) 0.8142(2) 0.0830(13) Uani 1 1 d . . . . .
H6A H 0.1691 0.2014 0.8495 0.125 Uiso 1 1 calc GR . . . .
H6B H 0.1542 0.1972 0.7796 0.125 Uiso 1 1 calc GR . . . .
H6C H 0.1389 0.2762 0.8102 0.125 Uiso 1 1 calc GR . . . .
C7 C 0.31024(13) 0.52540(14) 0.91501(11) 0.0356(5) Uani 1 1 d . . . . .
H7 H 0.2928 0.5484 0.8748 0.043 Uiso 1 1 calc R . . . .
C8 C 0.38983(15) 0.54369(17) 0.93547(13) 0.0463(6) Uani 1 1 d . . . . .
H8A H 0.4102 0.5190 0.9736 0.069 Uiso 1 1 calc GR . . . .
H8B H 0.3967 0.6004 0.9391 0.069 Uiso 1 1 calc GR . . . .
H8C H 0.4130 0.5233 0.9067 0.069 Uiso 1 1 calc GR . . . .
C9 C 0.26542(17) 0.56242(17) 0.95290(13) 0.0482(6) Uani 1 1 d . . . . .
H9A H 0.2167 0.5441 0.9390 0.072 Uiso 1 1 calc GR . . . .
H9B H 0.2665 0.6195 0.9496 0.072 Uiso 1 1 calc GR . . . .
H9C H 0.2847 0.5471 0.9940 0.072 Uiso 1 1 calc GR . . . .
C10 C 0.2837(2) 0.23333(18) 0.95871(15) 0.0570(7) Uani 1 1 d . . . . .
H10A H 0.2360 0.2119 0.9458 0.086 Uiso 1 1 calc GR . . . .
H10B H 0.2963 0.2419 1.0012 0.086 Uiso 1 1 calc GR . . . .
H10C H 0.3170 0.1964 0.9490 0.086 Uiso 1 1 calc GR . . . .
C11 C 0.33600(18) 0.39993(18) 1.01889(12) 0.0503(6) Uani 1 1 d . . . . .
H11A H 0.3831 0.4228 1.0258 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.3388 0.3511 1.0411 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.3050 0.4367 1.0317 0.075 Uiso 1 1 calc GR . . . .
C12 C 0.09486(12) 0.48606(14) 0.73364(11) 0.0344(5) Uani 1 1 d . . . . .
C13 C 0.00267(13) 0.41519(16) 0.68033(12) 0.0423(5) Uani 1 1 d . . . . .
C14 C -0.01711(13) 0.44701(16) 0.72769(12) 0.0410(5) Uani 1 1 d . . . . .
C15 C 0.11499(14) 0.42098(16) 0.64159(12) 0.0421(5) Uani 1 1 d . . . . .
H15 H 0.1635 0.4414 0.6594 0.050 Uiso 1 1 calc R . . . .
C16 C 0.12251(18) 0.33181(19) 0.63420(16) 0.0570(7) Uani 1 1 d . . . . .
H16A H 0.1355 0.3069 0.6729 0.085 Uiso 1 1 calc GR . . . .
H16B H 0.1591 0.3217 0.6140 0.085 Uiso 1 1 calc GR . . . .
H16C H 0.0776 0.3104 0.6110 0.085 Uiso 1 1 calc GR . . . .
C17 C 0.08620(19) 0.4663(2) 0.58319(14) 0.0592(8) Uani 1 1 d . . . . .
H17A H 0.0396 0.4461 0.5628 0.089 Uiso 1 1 calc GR . . . .
H17B H 0.1183 0.4595 0.5582 0.089 Uiso 1 1 calc GR . . . .
H17C H 0.0825 0.5220 0.5917 0.089 Uiso 1 1 calc GR . . . .
C18 C 0.04376(14) 0.53498(17) 0.81745(12) 0.0418(5) Uani 1 1 d . . . . .
H18 H 0.0916 0.5593 0.8301 0.050 Uiso 1 1 calc R . . . .
C19 C 0.0393(3) 0.4762(2) 0.86611(15) 0.0705(10) Uani 1 1 d . . . . .
H19A H -0.0075 0.4522 0.8563 0.106 Uiso 1 1 calc GR . . . .
H19B H 0.0476 0.5036 0.9037 0.106 Uiso 1 1 calc GR . . . .
H19C H 0.0751 0.4355 0.8691 0.106 Uiso 1 1 calc GR . . . .
C20 C -0.00981(18) 0.6029(2) 0.80812(16) 0.0598(8) Uani 1 1 d . . . . .
H20A H -0.0067 0.6338 0.7740 0.090 Uiso 1 1 calc GR . . . .
H20B H 0.0007 0.6362 0.8431 0.090 Uiso 1 1 calc GR . . . .
H20C H -0.0575 0.5816 0.8013 0.090 Uiso 1 1 calc GR . . . .
C21 C -0.04053(16) 0.3606(2) 0.63305(16) 0.0610(8) Uani 1 1 d . . . . .
H21A H -0.0318 0.3732 0.5952 0.092 Uiso 1 1 calc GR . . . .
H21B H -0.0907 0.3673 0.6303 0.092 Uiso 1 1 calc GR . . . .
H21C H -0.0268 0.3063 0.6434 0.092 Uiso 1 1 calc GR . . . .
C22 C -0.08687(15) 0.43598(19) 0.74306(14) 0.0507(7) Uani 1 1 d . . . . .
H22A H -0.0820 0.3945 0.7725 0.076 Uiso 1 1 calc GR . . . .
H22B H -0.1234 0.4215 0.7076 0.076 Uiso 1 1 calc GR . . . .
H22C H -0.1000 0.4849 0.7590 0.076 Uiso 1 1 calc GR . . . .
C23 C 0.24813(12) 0.68330(14) 0.70650(11) 0.0337(4) Uani 1 1 d . . . . .
C24 C 0.26299(15) 0.80411(16) 0.67083(13) 0.0446(6) Uani 1 1 d . . . . .
C25 C 0.26483(14) 0.81237(14) 0.73000(12) 0.0392(5) Uani 1 1 d . . . . .
C28B C 0.3236(6) 0.6980(11) 0.5818(8) 0.097(4) Uani 0.409(11) 1 d D U P A 2
H28A H 0.3253 0.7517 0.5678 0.146 Uiso 0.409(11) 1 calc GR . P A 2
H28B H 0.3253 0.6613 0.5503 0.146 Uiso 0.409(11) 1 calc GR . P A 2
H28C H 0.3639 0.6887 0.6157 0.146 Uiso 0.409(11) 1 calc GR . P A 2
C26 C 0.25606(16) 0.6860(2) 0.59950(13) 0.0583(8) Uani 1 1 d D U . . .
C27B C 0.1870(4) 0.6583(6) 0.5610(3) 0.058(3) Uani 0.409(11) 1 d D . P A 2
H27A H 0.1765 0.6062 0.5737 0.086 Uiso 0.409(11) 1 calc GR . P A 2
H27B H 0.1896 0.6558 0.5202 0.086 Uiso 0.409(11) 1 calc GR . P A 2
H27C H 0.1497 0.6947 0.5639 0.086 Uiso 0.409(11) 1 calc GR . P A 2
C28A C 0.3322(3) 0.6671(4) 0.6027(3) 0.0487(14) Uani 0.591(11) 1 d D U P A 1
H28D H 0.3606 0.7147 0.6119 0.073 Uiso 0.591(11) 1 calc GR . P A 1
H28E H 0.3353 0.6464 0.5648 0.073 Uiso 0.591(11) 1 calc GR . P A 1
H28F H 0.3498 0.6280 0.6334 0.073 Uiso 0.591(11) 1 calc GR . P A 1
C27A C 0.2038(5) 0.7156(7) 0.5475(3) 0.091(3) Uani 0.591(11) 1 d D . P A 1
H27D H 0.1565 0.7101 0.5532 0.136 Uiso 0.591(11) 1 calc GR . P A 1
H27E H 0.2067 0.6856 0.5129 0.136 Uiso 0.591(11) 1 calc GR . P A 1
H27F H 0.2132 0.7709 0.5417 0.136 Uiso 0.591(11) 1 calc GR . P A 1
C31 C 0.32444(14) 0.74423(16) 0.85917(12) 0.0424(5) Uani 1 1 d D . . . .
H31A H 0.3655 0.7263 0.8468 0.064 Uiso 1 1 calc GR . . . .
H31B H 0.3261 0.7225 0.8979 0.064 Uiso 1 1 calc GR . . . .
H31C H 0.3248 0.8014 0.8613 0.064 Uiso 1 1 calc GR . . . .
C29 C 0.25619(12) 0.71653(13) 0.81404(10) 0.0331(4) Uani 1 1 d D . . . .
H29 H 0.2562 0.6581 0.8162 0.040 Uiso 1 1 calc R . . . .
C30 C 0.18765(14) 0.74393(17) 0.82793(12) 0.0441(6) Uani 1 1 d D . . . .
H30A H 0.1876 0.8011 0.8307 0.066 Uiso 1 1 calc GR . . . .
H30B H 0.1849 0.7213 0.8654 0.066 Uiso 1 1 calc GR . . . .
H30C H 0.1470 0.7268 0.7966 0.066 Uiso 1 1 calc GR . . . .
C32 C 0.2711(2) 0.86831(19) 0.62843(16) 0.0649(9) Uani 1 1 d . . . . .
H32A H 0.3077 0.8535 0.6094 0.097 Uiso 1 1 calc GR . . . .
H32B H 0.2844 0.9173 0.6501 0.097 Uiso 1 1 calc GR . . . .
H32C H 0.2264 0.8755 0.5985 0.097 Uiso 1 1 calc GR . . . .
C33 C 0.27494(18) 0.88851(16) 0.76499(14) 0.0503(6) Uani 1 1 d . . . . .
H33A H 0.2531 0.8838 0.7975 0.075 Uiso 1 1 calc GR . . . .
H33B H 0.2529 0.9316 0.7393 0.075 Uiso 1 1 calc GR . . . .
H33C H 0.3253 0.8990 0.7806 0.075 Uiso 1 1 calc GR . . . .
C34 C 0.39427(11) 0.50775(13) 0.72794(10) 0.0293(4) Uani 1 1 d . . . . .
C35 C 0.45076(13) 0.47002(15) 0.66029(11) 0.0354(5) Uani 1 1 d . . . . .
C36 C 0.49171(12) 0.52784(14) 0.69548(11) 0.0338(5) Uani 1 1 d . . . . .
C37 C 0.33109(13) 0.40138(15) 0.65636(10) 0.0360(5) Uani 1 1 d . . . . .
H37 H 0.2943 0.4121 0.6775 0.043 Uiso 1 1 calc R . . . .
C38 C 0.29577(15) 0.41552(18) 0.59045(12) 0.0444(6) Uani 1 1 d . . . . .
H38A H 0.2849 0.4712 0.5838 0.067 Uiso 1 1 calc GR . . . .
H38B H 0.2522 0.3851 0.5785 0.067 Uiso 1 1 calc GR . . . .
H38C H 0.3278 0.3992 0.5673 0.067 Uiso 1 1 calc GR . . . .
C39 C 0.35530(17) 0.31580(17) 0.67123(13) 0.0494(6) Uani 1 1 d . . . . .
H39A H 0.3884 0.3008 0.6487 0.074 Uiso 1 1 calc GR . . . .
H39B H 0.3143 0.2811 0.6611 0.074 Uiso 1 1 calc GR . . . .
H39C H 0.3785 0.3115 0.7133 0.074 Uiso 1 1 calc GR . . . .
C40 C 0.48063(12) 0.60918(14) 0.78710(11) 0.0356(5) Uani 1 1 d . . . . .
H40 H 0.4552 0.5966 0.8174 0.043 Uiso 1 1 calc R . . . .
C41 C 0.45696(15) 0.69223(15) 0.76422(13) 0.0431(5) Uani 1 1 d . . . . .
H41A H 0.4796 0.7065 0.7334 0.065 Uiso 1 1 calc GR . . . .
H41B H 0.4706 0.7297 0.7966 0.065 Uiso 1 1 calc GR . . . .
H41C H 0.4057 0.6931 0.7481 0.065 Uiso 1 1 calc GR . . . .
C42 C 0.56050(14) 0.60358(19) 0.81830(13) 0.0466(6) Uani 1 1 d . . . . .
H42A H 0.5748 0.5486 0.8220 0.070 Uiso 1 1 calc GR . . . .
H42B H 0.5698 0.6271 0.8574 0.070 Uiso 1 1 calc GR . . . .
H42C H 0.5873 0.6316 0.7951 0.070 Uiso 1 1 calc GR . . . .
C43 C 0.46723(15) 0.42674(19) 0.60912(13) 0.0482(6) Uani 1 1 d . . . . .
H43A H 0.4570 0.3710 0.6117 0.072 Uiso 1 1 calc GR . . . .
H43B H 0.5171 0.4335 0.6108 0.072 Uiso 1 1 calc GR . . . .
H43C H 0.4382 0.4479 0.5720 0.072 Uiso 1 1 calc GR . . . .
C44 C 0.55984(14) 0.56403(16) 0.68895(13) 0.0437(6) Uani 1 1 d . . . . .
H44A H 0.5564 0.6211 0.6900 0.066 Uiso 1 1 calc GR . . . .
H44B H 0.5677 0.5479 0.6514 0.066 Uiso 1 1 calc GR . . . .
H44C H 0.5992 0.5464 0.7212 0.066 Uiso 1 1 calc GR . . . .
S1 S 0.34092(4) 0.51425(4) 0.44511(3) 0.04725(16) Uani 1 1 d D . . . .
O3 O 0.35996(14) 0.56238(15) 0.40060(12) 0.0688(7) Uani 1 1 d D . . . .
O1 O 0.35357(17) 0.55005(19) 0.50299(13) 0.0799(8) Uani 1 1 d D . . . .
O2 O 0.36443(13) 0.43315(13) 0.44732(12) 0.0653(6) Uani 1 1 d D . . . .
C45 C 0.24480(19) 0.5084(2) 0.42110(16) 0.0609(8) Uani 1 1 d D . . . .
F2 F 0.21446(14) 0.57967(16) 0.41444(14) 0.0951(8) Uani 1 1 d D . . . .
F1 F 0.22325(14) 0.47445(17) 0.36611(11) 0.0876(7) Uani 1 1 d D . . . .
F3 F 0.21728(12) 0.46314(19) 0.45624(12) 0.0947(9) Uani 1 1 d D . . . .
S2 S 0.05121(3) 0.71974(5) 0.66495(3) 0.04947(17) Uani 1 1 d . . . . .
F4 F 0.00824(15) 0.6747(2) 0.55305(12) 0.1035(9) Uani 1 1 d . . . . .
F5 F -0.06147(13) 0.75902(19) 0.57906(11) 0.0955(8) Uani 1 1 d . . . . .
F6 F -0.06032(13) 0.63819(18) 0.60747(14) 0.0979(8) Uani 1 1 d . . . . .
O4 O 0.08727(12) 0.64435(14) 0.68020(12) 0.0623(6) Uani 1 1 d . . . . .
O5 O 0.09305(13) 0.77938(15) 0.64535(11) 0.0621(6) Uani 1 1 d . . . . .
O6 O 0.01295(12) 0.74867(17) 0.70637(11) 0.0655(6) Uani 1 1 d . . . . .
C46 C -0.01967(19) 0.6965(3) 0.59754(17) 0.0701(10) Uani 1 1 d . . . . .
S4 S 0.19918(12) 0.09435(15) 0.64230(9) 0.0467(5) Uani 0.624(4) 1 d D U P B 1
O12 O 0.1555(6) 0.0254(5) 0.6473(4) 0.0574(17) Uani 0.624(4) 1 d D U P B 1
O11 O 0.1936(8) 0.1614(6) 0.6785(4) 0.068(2) Uani 0.624(4) 1 d D U P B 1
O10 O 0.2689(5) 0.0734(9) 0.6379(4) 0.0588(17) Uani 0.624(4) 1 d D U P B 1
C48 C 0.1536(7) 0.1312(8) 0.5674(5) 0.054(3) Uani 0.624(4) 1 d D U P B 1
F12 F 0.0891(4) 0.1556(5) 0.5639(4) 0.0644(19) Uani 0.624(4) 1 d D U P B 1
F10 F 0.1911(4) 0.1939(4) 0.5539(3) 0.0616(15) Uani 0.624(4) 1 d D U P B 1
F11 F 0.1536(3) 0.0763(4) 0.5249(3) 0.0670(14) Uani 0.624(4) 1 d D U P B 1
O9 O 0.52859(16) 0.37902(17) 0.80245(13) 0.0442(6) Uani 0.820(3) 1 d D . P C 1
O8 O 0.4788(5) 0.26768(12) 0.8476(3) 0.0388(12) Uani 0.820(3) 1 d D . P C 1
O7 O 0.41284(18) 0.3920(3) 0.8257(2) 0.0424(9) Uani 0.820(3) 1 d D . P C 1
S3 S 0.48168(4) 0.35256(4) 0.83785(4) 0.0323(2) Uani 0.820(3) 1 d D . P C 1
C47 C 0.52485(16) 0.38802(19) 0.91321(13) 0.0381(6) Uani 0.820(3) 1 d . . P C 1
F7 F 0.48294(11) 0.37724(12) 0.95002(9) 0.0424(5) Uani 0.820(3) 1 d . . P C 1
F8 F 0.5863(2) 0.3505(2) 0.93740(15) 0.0542(7) Uani 0.820(3) 1 d . . P C 1
F9 F 0.53897(14) 0.46651(15) 0.91288(12) 0.0523(6) Uani 0.820(3) 1 d . . P C 1
N10 N 0.1091(3) 0.6702(3) 0.9481(2) 0.1086(15) Uani 1 1 d . . . . .
C51 C 0.0615(2) 0.6007(2) 1.02863(16) 0.0636(8) Uani 1 1 d . . . . .
H51A H 0.0110 0.5904 1.0130 0.095 Uiso 1 1 calc GR . . . .
H51B H 0.0690 0.6339 1.0636 0.095 Uiso 1 1 calc GR . . . .
H51C H 0.0865 0.5511 1.0392 0.095 Uiso 1 1 calc GR . . . .
C52 C 0.08817(19) 0.6406(2) 0.98394(17) 0.0637(8) Uani 1 1 d . . . . .
N9 N 0.50978(16) 0.72435(17) 0.93169(12) 0.0580(6) Uani 1 1 d . . . . .
C49 C 0.49205(18) 0.81979(19) 1.01455(14) 0.0528(7) Uani 1 1 d . . . . .
H49A H 0.4956 0.7904 1.0508 0.079 Uiso 1 1 calc GR . . . .
H49B H 0.4454 0.8441 1.0016 0.079 Uiso 1 1 calc GR . . . .
H49C H 0.5283 0.8605 1.0217 0.079 Uiso 1 1 calc GR . . . .
C50 C 0.50225(15) 0.76590(17) 0.96825(13) 0.0457(6) Uani 1 1 d . . . . .
S4A S 0.1647(3) 0.1282(3) 0.5694(2) 0.0490(9) Uani 0.376(4) 1 d D U P B 2
O10A O 0.1779(7) 0.0594(7) 0.5353(6) 0.074(3) Uani 0.376(4) 1 d D U P B 2
O11A O 0.2098(7) 0.1957(8) 0.5699(6) 0.064(3) Uani 0.376(4) 1 d D U P B 2
O12A O 0.0922(7) 0.1388(12) 0.5685(10) 0.072(4) Uani 0.376(4) 1 d D U P B 2
C48A C 0.2051(9) 0.0925(10) 0.6469(6) 0.055(3) Uani 0.376(4) 1 d D U P B 2
F10A F 0.1950(10) 0.1421(8) 0.6869(6) 0.069(3) Uani 0.376(4) 1 d D U P B 2
F11A F 0.1717(8) 0.0240(9) 0.6566(7) 0.080(4) Uani 0.376(4) 1 d D U P B 2
F12A F 0.2732(6) 0.0718(12) 0.6563(5) 0.071(3) Uani 0.376(4) 1 d D U P B 2
O7A O 0.4149(12) 0.3902(16) 0.8130(9) 0.060(8) Uani 0.180(3) 1 d D . P C 2
O9A O 0.465(2) 0.2628(7) 0.8369(13) 0.046(8) Uani 0.180(3) 1 d D . P C 2
O8A O 0.4447(7) 0.3492(8) 0.9189(3) 0.056(3) Uani 0.180(3) 1 d D . P C 2
S3A S 0.4576(2) 0.3411(3) 0.86056(19) 0.0453(13) Uani 0.180(3) 1 d D . P C 2
C47A C 0.5414(12) 0.3871(11) 0.8676(8) 0.060(5) Uani 0.180(3) 1 d . . P C 2
F8A F 0.5932(11) 0.3534(19) 0.9158(9) 0.109(9) Uani 0.180(3) 1 d . . P C 2
F9A F 0.5642(9) 0.3808(11) 0.8202(6) 0.075(4) Uani 0.180(3) 1 d . . P C 2
F7A F 0.5376(14) 0.4659(11) 0.8812(11) 0.120(8) Uani 0.180(3) 1 d . . P C 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 P2 2.2383(8) . ?
P1 P4 2.2297(8) . ?
P1 C1 1.822(2) . ?
P2 P3 2.2357(8) . ?
P2 C12 1.824(2) . ?
P3 P4 2.2401(8) . ?
P3 C23 1.823(2) . ?
P4 C34 1.822(2) . ?
N1 C1 1.355(3) . ?
N1 C2 1.375(4) . ?
N1 C4 1.508(3) . ?
N2 C1 1.356(3) . ?
N2 C3 1.377(3) . ?
N2 C7 1.485(3) . ?
N3 C12 1.344(3) . ?
N3 C13 1.384(3) . ?
N3 C15 1.489(3) . ?
N4 C12 1.356(3) . ?
N4 C14 1.380(3) . ?
N4 C18 1.499(3) . ?
N5 C23 1.354(3) . ?
N5 C24 1.384(3) . ?
N5 C26 1.493(3) . ?
N6 C23 1.355(3) . ?
N6 C25 1.380(3) . ?
N6 C29 1.490(3) . ?
N7 C34 1.354(3) . ?
N7 C35 1.378(3) . ?
N7 C37 1.490(3) . ?
N8 C34 1.355(3) . ?
N8 C36 1.383(3) . ?
N8 C40 1.496(3) . ?
C2 C3 1.367(4) . ?
C2 C10 1.489(4) . ?
C3 C11 1.489(4) . ?
C4 H4 0.9800 . ?
C4 C5 1.489(4) . ?
C4 C6 1.486(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.515(4) . ?
C7 C9 1.519(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.362(4) . ?
C13 C21 1.499(4) . ?
C14 C22 1.494(3) . ?
C15 H15 0.9800 . ?
C15 C16 1.516(4) . ?
C15 C17 1.521(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.516(4) . ?
C18 C20 1.514(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C25 1.367(4) . ?
C24 C32 1.492(4) . ?
C25 C33 1.496(4) . ?
C28B H28A 0.9600 . ?
C28B H28B 0.9600 . ?
C28B H28C 0.9600 . ?
C28B C26 1.481(7) . ?
C26 C27B 1.469(6) . ?
C26 C28A 1.487(6) . ?
C26 C27A 1.439(6) . ?
C27B H27A 0.9600 . ?
C27B H27B 0.9600 . ?
C27B H27C 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C29 1.520(3) . ?
C29 H29 0.9800 . ?
C29 C30 1.514(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 C36 1.373(4) . ?
C35 C43 1.493(3) . ?
C36 C44 1.492(3) . ?
C37 H37 0.9800 . ?
C37 C38 1.515(3) . ?
C37 C39 1.520(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.516(4) . ?
C40 C42 1.522(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
S1 O3 1.431(2) . ?
S1 O1 1.428(3) . ?
S1 O2 1.430(2) . ?
S1 C45 1.793(4) . ?
C45 F2 1.322(4) . ?
C45 F1 1.354(4) . ?
C45 F3 1.322(4) . ?
S2 O4 1.441(2) . ?
S2 O5 1.433(2) . ?
S2 O6 1.441(2) . ?
S2 C46 1.823(4) . ?
F4 C46 1.334(5) . ?
F5 C46 1.323(5) . ?
F6 C46 1.311(5) . ?
S4 O12 1.453(7) . ?
S4 O11 1.423(8) . ?
S4 O10 1.422(8) . ?
S4 C48 1.829(10) . ?
C48 F12 1.294(12) . ?
C48 F10 1.359(12) . ?
C48 F11 1.347(13) . ?
O9 S3 1.444(2) . ?
O8 S3 1.444(2) . ?
O7 S3 1.444(2) . ?
S3 C47 1.821(3) . ?
C47 F7 1.334(3) . ?
C47 F8 1.328(5) . ?
C47 F9 1.344(4) . ?
N10 C52 1.129(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 C52 1.438(5) . ?
N9 C50 1.135(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 C50 1.454(4) . ?
S4A O10A 1.458(10) . ?
S4A O11A 1.427(10) . ?
S4A O12A 1.405(11) . ?
S4A C48A 1.854(12) . ?
C48A F10A 1.298(14) . ?
C48A F11A 1.364(15) . ?
C48A F12A 1.321(15) . ?
O7A S3A 1.444(2) . ?
O9A S3A 1.444(2) . ?
O8A S3A 1.444(2) . ?
S3A C47A 1.76(2) . ?
C47A F8A 1.40(3) . ?
C47A F9A 1.29(2) . ?
C47A F7A 1.36(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
P4 P1 P2 81.70(3) . . ?
C1 P1 P2 104.19(7) . . ?
C1 P1 P4 109.03(8) . . ?
P3 P2 P1 81.53(3) . . ?
C12 P2 P1 102.27(8) . . ?
C12 P2 P3 111.01(8) . . ?
P2 P3 P4 81.52(3) . . ?
C23 P3 P2 110.64(7) . . ?
C23 P3 P4 101.95(8) . . ?
P1 P4 P3 81.62(3) . . ?
C34 P4 P1 112.53(7) . . ?
C34 P4 P3 101.91(7) . . ?
C1 N1 C2 108.7(2) . . ?
C1 N1 C4 124.1(2) . . ?
C2 N1 C4 127.1(2) . . ?
C1 N2 C3 109.0(2) . . ?
C1 N2 C7 124.55(19) . . ?
C3 N2 C7 126.5(2) . . ?
C12 N3 C13 109.0(2) . . ?
C12 N3 C15 125.0(2) . . ?
C13 N3 C15 125.9(2) . . ?
C12 N4 C14 109.1(2) . . ?
C12 N4 C18 125.1(2) . . ?
C14 N4 C18 125.8(2) . . ?
C23 N5 C24 109.4(2) . . ?
C23 N5 C26 124.7(2) . . ?
C24 N5 C26 125.6(2) . . ?
C23 N6 C25 109.4(2) . . ?
C23 N6 C29 124.16(19) . . ?
C25 N6 C29 126.4(2) . . ?
C34 N7 C35 109.03(19) . . ?
C34 N7 C37 124.44(18) . . ?
C35 N7 C37 126.50(19) . . ?
C34 N8 C36 109.07(19) . . ?
C34 N8 C40 123.86(18) . . ?
C36 N8 C40 127.07(19) . . ?
N1 C1 P1 119.25(18) . . ?
N1 C1 N2 107.6(2) . . ?
N2 C1 P1 133.12(17) . . ?
N1 C2 C10 125.3(3) . . ?
C3 C2 N1 107.6(2) . . ?
C3 C2 C10 127.1(3) . . ?
N2 C3 C11 125.8(2) . . ?
C2 C3 N2 107.1(2) . . ?
C2 C3 C11 127.1(2) . . ?
N1 C4 H4 104.4 . . ?
C5 C4 N1 111.9(2) . . ?
C5 C4 H4 104.4 . . ?
C6 C4 N1 111.7(2) . . ?
C6 C4 H4 104.4 . . ?
C6 C4 C5 118.5(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7 106.4 . . ?
N2 C7 C8 110.5(2) . . ?
N2 C7 C9 111.5(2) . . ?
C8 C7 H7 106.4 . . ?
C8 C7 C9 115.1(2) . . ?
C9 C7 H7 106.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 P2 133.62(17) . . ?
N3 C12 N4 107.6(2) . . ?
N4 C12 P2 118.65(18) . . ?
N3 C13 C21 125.3(2) . . ?
C14 C13 N3 107.3(2) . . ?
C14 C13 C21 127.3(2) . . ?
N4 C14 C22 125.6(2) . . ?
C13 C14 N4 107.0(2) . . ?
C13 C14 C22 127.4(2) . . ?
N3 C15 H15 106.4 . . ?
N3 C15 C16 111.8(2) . . ?
N3 C15 C17 110.8(2) . . ?
C16 C15 H15 106.4 . . ?
C16 C15 C17 114.6(3) . . ?
C17 C15 H15 106.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18 106.5 . . ?
N4 C18 C19 109.8(2) . . ?
N4 C18 C20 112.1(2) . . ?
C19 C18 H18 106.5 . . ?
C20 C18 H18 106.5 . . ?
C20 C18 C19 115.0(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 P3 119.30(18) . . ?
N5 C23 N6 107.0(2) . . ?
N6 C23 P3 133.63(18) . . ?
N5 C24 C32 125.7(3) . . ?
C25 C24 N5 107.0(2) . . ?
C25 C24 C32 127.3(3) . . ?
N6 C25 C33 126.5(2) . . ?
C24 C25 N6 107.1(2) . . ?
C24 C25 C33 126.4(2) . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C26 C28B H28A 109.5 . . ?
C26 C28B H28B 109.5 . . ?
C26 C28B H28C 109.5 . . ?
C28B C26 N5 115.8(6) . . ?
C27B C26 N5 115.6(3) . . ?
C27B C26 C28B 126.8(7) . . ?
C28A C26 N5 108.6(3) . . ?
C27A C26 N5 114.6(4) . . ?
C27A C26 C28A 125.4(4) . . ?
C26 C27B H27A 109.5 . . ?
C26 C27B H27B 109.5 . . ?
C26 C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C26 C28A H28D 109.5 . . ?
C26 C28A H28E 109.5 . . ?
C26 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26 C27A H27D 109.5 . . ?
C26 C27A H27E 109.5 . . ?
C26 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
N6 C29 C31 111.89(19) . . ?
N6 C29 H29 106.3 . . ?
N6 C29 C30 111.23(19) . . ?
C31 C29 H29 106.3 . . ?
C30 C29 C31 114.1(2) . . ?
C30 C29 H29 106.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C32 H32A 109.5 . . ?
C24 C32 H32B 109.5 . . ?
C24 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33A 109.5 . . ?
C25 C33 H33B 109.5 . . ?
C25 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 P4 133.99(17) . . ?
N7 C34 N8 107.62(18) . . ?
N8 C34 P4 118.10(16) . . ?
N7 C35 C43 125.6(2) . . ?
C36 C35 N7 107.36(19) . . ?
C36 C35 C43 127.1(2) . . ?
N8 C36 C44 125.4(2) . . ?
C35 C36 N8 106.89(19) . . ?
C35 C36 C44 127.7(2) . . ?
N7 C37 H37 106.3 . . ?
N7 C37 C38 111.8(2) . . ?
N7 C37 C39 111.6(2) . . ?
C38 C37 H37 106.3 . . ?
C38 C37 C39 113.9(2) . . ?
C39 C37 H37 106.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 H40 106.6 . . ?
N8 C40 C41 110.3(2) . . ?
N8 C40 C42 113.0(2) . . ?
C41 C40 H40 106.6 . . ?
C41 C40 C42 113.3(2) . . ?
C42 C40 H40 106.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 H43A 109.5 . . ?
C35 C43 H43B 109.5 . . ?
C35 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C44 H44A 109.5 . . ?
C36 C44 H44B 109.5 . . ?
C36 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O3 S1 C45 104.54(15) . . ?
O1 S1 O3 115.19(18) . . ?
O1 S1 O2 113.09(18) . . ?
O1 S1 C45 102.62(18) . . ?
O2 S1 O3 114.95(16) . . ?
O2 S1 C45 104.56(16) . . ?
F2 C45 S1 112.1(3) . . ?
F2 C45 F1 104.7(3) . . ?
F1 C45 S1 110.4(2) . . ?
F3 C45 S1 113.2(2) . . ?
F3 C45 F2 110.6(3) . . ?
F3 C45 F1 105.3(3) . . ?
O4 S2 O6 115.61(16) . . ?
O4 S2 C46 103.08(18) . . ?
O5 S2 O4 114.38(14) . . ?
O5 S2 O6 114.07(16) . . ?
O5 S2 C46 103.68(18) . . ?
O6 S2 C46 103.89(16) . . ?
F4 C46 S2 110.7(3) . . ?
F5 C46 S2 111.2(3) . . ?
F5 C46 F4 107.7(4) . . ?
F6 C46 S2 110.9(3) . . ?
F6 C46 F4 108.4(4) . . ?
F6 C46 F5 107.7(3) . . ?
O12 S4 C48 101.6(5) . . ?
O11 S4 O12 116.4(6) . . ?
O11 S4 C48 101.5(6) . . ?
O10 S4 O12 113.0(6) . . ?
O10 S4 O11 117.3(7) . . ?
O10 S4 C48 104.0(5) . . ?
F12 C48 S4 112.3(8) . . ?
F12 C48 F10 107.6(10) . . ?
F12 C48 F11 110.9(10) . . ?
F10 C48 S4 109.1(8) . . ?
F11 C48 S4 111.6(8) . . ?
F11 C48 F10 104.9(9) . . ?
O9 S3 O8 116.5(3) . . ?
O9 S3 O7 115.7(2) . . ?
O9 S3 C47 104.28(17) . . ?
O8 S3 O7 114.2(4) . . ?
O8 S3 C47 101.5(3) . . ?
O7 S3 C47 101.5(3) . . ?
F7 C47 S3 111.5(2) . . ?
F7 C47 F9 107.1(3) . . ?
F8 C47 S3 112.3(2) . . ?
F8 C47 F7 107.0(3) . . ?
F8 C47 F9 107.8(3) . . ?
F9 C47 S3 110.8(2) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
N10 C52 C51 178.3(5) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
N9 C50 C49 179.3(3) . . ?
O10A S4A C48A 100.3(7) . . ?
O11A S4A O10A 115.9(8) . . ?
O11A S4A C48A 98.5(7) . . ?
O12A S4A O10A 114.2(9) . . ?
O12A S4A O11A 120.3(9) . . ?
O12A S4A C48A 102.5(9) . . ?
F10A C48A S4A 112.3(11) . . ?
F10A C48A F11A 104.7(12) . . ?
F10A C48A F12A 112.4(13) . . ?
F11A C48A S4A 109.6(11) . . ?
F12A C48A S4A 113.0(10) . . ?
F12A C48A F11A 104.1(12) . . ?
O7A S3A C47A 98.4(13) . . ?
O9A S3A O7A 108.8(19) . . ?
O9A S3A C47A 104.6(17) . . ?
O8A S3A O7A 117.1(11) . . ?
O8A S3A O9A 119.9(14) . . ?
O8A S3A C47A 104.8(9) . . ?
F8A C47A S3A 109.8(16) . . ?
F9A C47A S3A 113.5(14) . . ?
F9A C47A F8A 108(2) . . ?
F9A C47A F7A 109.1(18) . . ?
F7A C47A S3A 109.9(17) . . ?
F7A C47A F8A 106(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P2 C12 N3 -49.6(3) . . . . ?
P1 P2 C12 N4 125.36(18) . . . . ?
P1 P4 C34 N7 29.9(2) . . . . ?
P1 P4 C34 N8 -157.20(15) . . . . ?
P2 P1 C1 N1 128.44(16) . . . . ?
P2 P1 C1 N2 -55.1(2) . . . . ?
P2 P3 C23 N5 -153.67(16) . . . . ?
P2 P3 C23 N6 28.8(2) . . . . ?
P3 P2 C12 N3 35.9(3) . . . . ?
P3 P2 C12 N4 -149.11(17) . . . . ?
P3 P4 C34 N7 -55.9(2) . . . . ?
P3 P4 C34 N8 117.03(16) . . . . ?
P4 P1 C1 N1 -145.60(16) . . . . ?
P4 P1 C1 N2 30.9(2) . . . . ?
P4 P3 C23 N5 120.99(17) . . . . ?
P4 P3 C23 N6 -56.5(2) . . . . ?
N1 C2 C3 N2 1.4(3) . . . . ?
N1 C2 C3 C11 -175.4(2) . . . . ?
N3 C13 C14 N4 0.4(3) . . . . ?
N3 C13 C14 C22 -178.5(3) . . . . ?
N5 C24 C25 N6 0.1(3) . . . . ?
N5 C24 C25 C33 179.6(3) . . . . ?
N7 C35 C36 N8 1.9(3) . . . . ?
N7 C35 C36 C44 -176.0(2) . . . . ?
C1 N1 C2 C3 -0.8(3) . . . . ?
C1 N1 C2 C10 177.7(3) . . . . ?
C1 N1 C4 C5 117.6(3) . . . . ?
C1 N1 C4 C6 -107.0(3) . . . . ?
C1 N2 C3 C2 -1.5(3) . . . . ?
C1 N2 C3 C11 175.4(2) . . . . ?
C1 N2 C7 C8 -108.2(3) . . . . ?
C1 N2 C7 C9 122.5(2) . . . . ?
C2 N1 C1 P1 177.23(16) . . . . ?
C2 N1 C1 N2 -0.1(2) . . . . ?
C2 N1 C4 C5 -61.2(3) . . . . ?
C2 N1 C4 C6 74.2(4) . . . . ?
C3 N2 C1 P1 -175.82(18) . . . . ?
C3 N2 C1 N1 1.0(2) . . . . ?
C3 N2 C7 C8 73.3(3) . . . . ?
C3 N2 C7 C9 -56.1(3) . . . . ?
C4 N1 C1 P1 -1.8(3) . . . . ?
C4 N1 C1 N2 -179.1(2) . . . . ?
C4 N1 C2 C3 178.1(2) . . . . ?
C4 N1 C2 C10 -3.3(4) . . . . ?
C7 N2 C1 P1 5.4(3) . . . . ?
C7 N2 C1 N1 -177.80(19) . . . . ?
C7 N2 C3 C2 177.3(2) . . . . ?
C7 N2 C3 C11 -5.9(4) . . . . ?
C10 C2 C3 N2 -177.1(3) . . . . ?
C10 C2 C3 C11 6.1(5) . . . . ?
C12 N3 C13 C14 -0.3(3) . . . . ?
C12 N3 C13 C21 -177.9(3) . . . . ?
C12 N3 C15 C16 124.6(3) . . . . ?
C12 N3 C15 C17 -106.3(3) . . . . ?
C12 N4 C14 C13 -0.3(3) . . . . ?
C12 N4 C14 C22 178.6(3) . . . . ?
C12 N4 C18 C19 -113.5(3) . . . . ?
C12 N4 C18 C20 117.4(3) . . . . ?
C13 N3 C12 P2 175.5(2) . . . . ?
C13 N3 C12 N4 0.1(3) . . . . ?
C13 N3 C15 C16 -57.9(4) . . . . ?
C13 N3 C15 C17 71.2(3) . . . . ?
C14 N4 C12 P2 -176.05(18) . . . . ?
C14 N4 C12 N3 0.1(3) . . . . ?
C14 N4 C18 C19 63.9(4) . . . . ?
C14 N4 C18 C20 -65.2(3) . . . . ?
C15 N3 C12 P2 -6.6(4) . . . . ?
C15 N3 C12 N4 178.0(2) . . . . ?
C15 N3 C13 C14 -178.2(2) . . . . ?
C15 N3 C13 C21 4.3(5) . . . . ?
C18 N4 C12 P2 1.8(3) . . . . ?
C18 N4 C12 N3 177.9(2) . . . . ?
C18 N4 C14 C13 -178.1(2) . . . . ?
C18 N4 C14 C22 0.8(4) . . . . ?
C21 C13 C14 N4 177.9(3) . . . . ?
C21 C13 C14 C22 -1.0(5) . . . . ?
C23 N5 C24 C25 0.6(3) . . . . ?
C23 N5 C24 C32 179.8(3) . . . . ?
C23 N5 C26 C28B -115.5(10) . . . . ?
C23 N5 C26 C27B 78.4(6) . . . . ?
C23 N5 C26 C28A -87.2(4) . . . . ?
C23 N5 C26 C27A 127.1(6) . . . . ?
C23 N6 C25 C24 -0.8(3) . . . . ?
C23 N6 C25 C33 179.7(2) . . . . ?
C23 N6 C29 C31 123.5(2) . . . . ?
C23 N6 C29 C30 -107.6(2) . . . . ?
C24 N5 C23 P3 -179.26(17) . . . . ?
C24 N5 C23 N6 -1.2(3) . . . . ?
C24 N5 C26 C28B 56.8(11) . . . . ?
C24 N5 C26 C27B -109.3(6) . . . . ?
C24 N5 C26 C28A 85.2(4) . . . . ?
C24 N5 C26 C27A -60.6(6) . . . . ?
C25 N6 C23 P3 178.94(19) . . . . ?
C25 N6 C23 N5 1.2(3) . . . . ?
C25 N6 C29 C31 -55.9(3) . . . . ?
C25 N6 C29 C30 73.0(3) . . . . ?
C26 N5 C23 P3 -5.9(3) . . . . ?
C26 N5 C23 N6 172.3(2) . . . . ?
C26 N5 C24 C25 -172.7(2) . . . . ?
C26 N5 C24 C32 6.5(5) . . . . ?
C29 N6 C23 P3 -0.5(3) . . . . ?
C29 N6 C23 N5 -178.25(19) . . . . ?
C29 N6 C25 C24 178.6(2) . . . . ?
C29 N6 C25 C33 -0.9(4) . . . . ?
C32 C24 C25 N6 -179.0(3) . . . . ?
C32 C24 C25 C33 0.5(5) . . . . ?
C34 N7 C35 C36 -1.1(3) . . . . ?
C34 N7 C35 C43 179.3(2) . . . . ?
C34 N7 C37 C38 123.7(2) . . . . ?
C34 N7 C37 C39 -107.5(3) . . . . ?
C34 N8 C36 C35 -2.1(3) . . . . ?
C34 N8 C36 C44 175.9(2) . . . . ?
C34 N8 C40 C41 -93.4(3) . . . . ?
C34 N8 C40 C42 138.6(2) . . . . ?
C35 N7 C34 P4 173.30(19) . . . . ?
C35 N7 C34 N8 -0.1(3) . . . . ?
C35 N7 C37 C38 -58.6(3) . . . . ?
C35 N7 C37 C39 70.2(3) . . . . ?
C36 N8 C34 P4 -173.28(15) . . . . ?
C36 N8 C34 N7 1.4(2) . . . . ?
C36 N8 C40 C41 85.4(3) . . . . ?
C36 N8 C40 C42 -42.5(3) . . . . ?
C37 N7 C34 P4 -8.6(4) . . . . ?
C37 N7 C34 N8 177.9(2) . . . . ?
C37 N7 C35 C36 -179.2(2) . . . . ?
C37 N7 C35 C43 1.3(4) . . . . ?
C40 N8 C34 P4 5.8(3) . . . . ?
C40 N8 C34 N7 -179.6(2) . . . . ?
C40 N8 C36 C35 178.9(2) . . . . ?
C40 N8 C36 C44 -3.1(4) . . . . ?
C43 C35 C36 N8 -178.5(2) . . . . ?
C43 C35 C36 C44 3.6(4) . . . . ?
O3 S1 C45 F2 -56.3(3) . . . . ?
O3 S1 C45 F1 60.0(3) . . . . ?
O3 S1 C45 F3 177.7(3) . . . . ?
O1 S1 C45 F2 64.3(3) . . . . ?
O1 S1 C45 F1 -179.4(2) . . . . ?
O1 S1 C45 F3 -61.7(3) . . . . ?
O2 S1 C45 F2 -177.5(3) . . . . ?
O2 S1 C45 F1 -61.2(3) . . . . ?
O2 S1 C45 F3 56.6(3) . . . . ?
O4 S2 C46 F4 -64.0(4) . . . . ?
O4 S2 C46 F5 176.3(3) . . . . ?
O4 S2 C46 F6 56.3(3) . . . . ?
O5 S2 C46 F4 55.5(4) . . . . ?
O5 S2 C46 F5 -64.2(3) . . . . ?
O5 S2 C46 F6 175.8(3) . . . . ?
O6 S2 C46 F4 175.0(3) . . . . ?
O6 S2 C46 F5 55.3(3) . . . . ?
O6 S2 C46 F6 -64.7(3) . . . . ?
O12 S4 C48 F12 64.6(10) . . . . ?
O12 S4 C48 F10 -176.2(8) . . . . ?
O12 S4 C48 F11 -60.7(9) . . . . ?
O11 S4 C48 F12 -55.7(11) . . . . ?
O11 S4 C48 F10 63.5(10) . . . . ?
O11 S4 C48 F11 179.0(10) . . . . ?
O10 S4 C48 F12 -177.9(10) . . . . ?
O10 S4 C48 F10 -58.7(11) . . . . ?
O10 S4 C48 F11 56.8(10) . . . . ?
O9 S3 C47 F7 171.8(2) . . . . ?
O9 S3 C47 F8 -68.1(3) . . . . ?
O9 S3 C47 F9 52.6(3) . . . . ?
O8 S3 C47 F7 -66.7(4) . . . . ?
O8 S3 C47 F8 53.4(4) . . . . ?
O8 S3 C47 F9 174.0(4) . . . . ?
O7 S3 C47 F7 51.3(3) . . . . ?
O7 S3 C47 F8 171.3(3) . . . . ?
O7 S3 C47 F9 -68.0(3) . . . . ?
O10A S4A C48A F10A -174.9(13) . . . . ?
O10A S4A C48A F11A -58.9(13) . . . . ?
O10A S4A C48A F12A 56.7(14) . . . . ?
O11A S4A C48A F10A 66.6(14) . . . . ?
O11A S4A C48A F11A -177.4(12) . . . . ?
O11A S4A C48A F12A -61.8(15) . . . . ?
O12A S4A C48A F10A -57.1(15) . . . . ?
O12A S4A C48A F11A 58.9(15) . . . . ?
O12A S4A C48A F12A 174.5(14) . . . . ?
O7A S3A C47A F8A 175.3(19) . . . . ?
O7A S3A C47A F9A -63.5(19) . . . . ?
O7A S3A C47A F7A 59.0(19) . . . . ?
O9A S3A C47A F8A -73(2) . . . . ?
O9A S3A C47A F9A 49(2) . . . . ?
O9A S3A C47A F7A 171(2) . . . . ?
O8A S3A C47A F8A 54.3(17) . . . . ?
O8A S3A C47A F9A 175.5(15) . . . . ?
O8A S3A C47A F7A -62.0(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.324
_oxdiff_exptl_absorpt_empirical_full_min 0.718
####################################################################### 
# 
# 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_8OTf3
_database_code_depnum_ccdc_archive 'CCDC 1884161'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dersden
Germany
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
_audit_creation_date             2017-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H60 N6 P3, 3(C F3 O3 S)'
_chemical_formula_sum            'C36 H60 F9 N6 O9 P3 S3'
_chemical_formula_weight         1080.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C144 H240 F36 N24 O36 P8 S16 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   23.0670(2)
_cell_length_b                   12.77419(14)
_cell_length_c                   16.55090(19)
_cell_angle_alpha                90
_cell_angle_beta                 103.7111(10)
_cell_angle_gamma                90
_cell_volume                     4737.94(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19969
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.1250
_cell_measurement_theta_min      2.5140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 5 0.0548
1 2 -5 0.0548
-5 -5 1 0.0498
5 5 -1 0.0498
5 -3 -3 0.0584
-5 3 3 0.0584
-1 0 1 0.0435
1 0 -1 0.0435
-5 -1 3 0.0572
5 1 -3 0.0572
5 -1 4 0.0869
-5 1 -4 0.0869
0 0 1 0.0572
0 0 -1 0.0572
-5 -2 2 0.0573
5 2 -2 0.0573
5 0 -2 0.0646
-5 0 2 0.0646

_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.087
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -2.0000 5.0000 -0.2125 0.0788 -0.0855
1.0000 2.0000 -5.0000 0.2125 -0.0788 0.0855
-5.0000 -5.0000 1.0000 -0.2196 -0.2135 -0.0835
5.0000 5.0000 -1.0000 0.2196 0.2135 0.0835
5.0000 -3.0000 -3.0000 -0.0887 -0.0937 0.2091
-5.0000 3.0000 3.0000 0.0887 0.0937 -0.2091
-1.0000 -0.0000 1.0000 -0.0196 0.0131 -0.0416
1.0000 0.0000 -1.0000 0.0196 -0.0131 0.0416
-5.0000 -1.0000 3.0000 -0.0912 -0.0282 -0.1630
5.0000 1.0000 -3.0000 0.0912 0.0282 0.1630
5.0000 -1.0000 4.0000 -0.1791 0.1889 0.0690
-5.0000 1.0000 -4.0000 0.1791 -0.1889 -0.0690
0.0000 -0.0000 1.0000 -0.0258 0.0317 -0.0167
-0.0000 0.0000 -1.0000 0.0258 -0.0317 0.0167
-5.0000 -2.0000 2.0000 -0.1104 -0.0904 -0.1348
5.0000 2.0000 -2.0000 0.1104 0.0904 0.1348
5.0000 0.0000 -2.0000 0.0205 0.0294 0.1578
-5.0000 -0.0000 2.0000 -0.0205 -0.0294 -0.1578

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56620
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  39.80   0.30   60.00    --   14.31 -77.00  60.00   86
  2  ω     54.00  81.00   0.30   60.00    --   14.31 178.00 120.00   90
  3  ω     35.00  99.20   0.30   60.00    --   14.31 178.00-150.00  214
  4  ω     58.00  97.00   0.30   60.00    --   14.31 178.00  90.00  130
  5  ω    -40.00 -13.00   0.30   60.00    --   14.31 -77.00  60.00   90
  6  ω    -36.00  32.10   0.30   60.00    --  -14.46  38.00-180.00  227
  7  ω    -19.00  25.10   0.30   60.00    --  -14.46 -99.00 120.00  147
  8  ω    -12.00  57.00   0.30   60.00    --  -14.46  38.00  30.00  230
  9  ω    -85.00 -26.80   0.30   60.00    --  -14.46 -50.00-144.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0062075000
_diffrn_orient_matrix_UB_12      0.0449776000
_diffrn_orient_matrix_UB_13      -0.0257592000
_diffrn_orient_matrix_UB_21      0.0185473000
_diffrn_orient_matrix_UB_22      0.0304804000
_diffrn_orient_matrix_UB_23      0.0316682000
_diffrn_orient_matrix_UB_31      0.0248749000
_diffrn_orient_matrix_UB_32      -0.0115184000
_diffrn_orient_matrix_UB_33      -0.0167264000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10099
_reflns_number_total             12235
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         12235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+3.4725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C15(H15), C18(H18), C26(H26), C29(H29)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.25230(2) 0.64555(3) 0.27366(3) 0.01369(9) Uani 1 1 d . . . . .
P2 P 0.18973(2) 0.74112(3) 0.17686(3) 0.01402(9) Uani 1 1 d . . . . .
P3 P 0.28809(2) 0.76536(3) 0.20186(3) 0.01483(9) Uani 1 1 d . . . . .
N1 N 0.21585(6) 0.47217(11) 0.16125(9) 0.0149(3) Uani 1 1 d . . . . .
N2 N 0.31259(6) 0.48793(11) 0.20509(9) 0.0151(3) Uani 1 1 d . . . . .
N3 N 0.15113(6) 0.93179(11) 0.22982(9) 0.0151(3) Uani 1 1 d . . . . .
N4 N 0.12378(6) 0.80031(11) 0.29690(9) 0.0145(3) Uani 1 1 d . . . . .
N5 N 0.35479(6) 0.94157(11) 0.24642(9) 0.0167(3) Uani 1 1 d . . . . .
N6 N 0.31962(6) 0.89560(11) 0.35278(9) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.25963(7) 0.53149(13) 0.20864(10) 0.0140(3) Uani 1 1 d . . . . .
C2 C 0.24142(7) 0.39244(13) 0.12501(11) 0.0169(3) Uani 1 1 d . . . . .
C3 C 0.30206(7) 0.40146(13) 0.15299(11) 0.0170(3) Uani 1 1 d . . . . .
C4 C 0.15046(7) 0.48585(14) 0.15576(11) 0.0184(3) Uani 1 1 d . . . . .
H4 H 0.1467 0.5434 0.1933 0.022 Uiso 1 1 calc R . . . .
C5 C 0.11741(8) 0.51906(15) 0.06916(12) 0.0245(4) Uani 1 1 d . . . . .
H5A H 0.1367 0.5791 0.0524 0.037 Uiso 1 1 calc GR . . . .
H5B H 0.0770 0.5365 0.0693 0.037 Uiso 1 1 calc GR . . . .
H5C H 0.1176 0.4627 0.0309 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.12297(8) 0.38898(15) 0.18661(13) 0.0244(4) Uani 1 1 d . . . . .
H6A H 0.1112 0.3399 0.1418 0.037 Uiso 1 1 calc GR . . . .
H6B H 0.0886 0.4093 0.2062 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.1518 0.3570 0.2312 0.037 Uiso 1 1 calc GR . . . .
C7 C 0.37190(7) 0.52886(14) 0.25160(11) 0.0181(3) Uani 1 1 d . . . . .
H7 H 0.3639 0.5870 0.2861 0.022 Uiso 1 1 calc R . . . .
C8 C 0.40721(8) 0.44707(16) 0.31082(12) 0.0245(4) Uani 1 1 d . . . . .
H8A H 0.4216 0.3941 0.2793 0.037 Uiso 1 1 calc GR . . . .
H8B H 0.3818 0.4155 0.3423 0.037 Uiso 1 1 calc GR . . . .
H8C H 0.4404 0.4802 0.3481 0.037 Uiso 1 1 calc GR . . . .
C9 C 0.40671(8) 0.57390(15) 0.19221(12) 0.0225(4) Uani 1 1 d . . . . .
H9A H 0.4223 0.5178 0.1651 0.034 Uiso 1 1 calc GR . . . .
H9B H 0.4391 0.6159 0.2228 0.034 Uiso 1 1 calc GR . . . .
H9C H 0.3807 0.6165 0.1513 0.034 Uiso 1 1 calc GR . . . .
C10 C 0.20729(8) 0.31462(15) 0.06506(12) 0.0239(4) Uani 1 1 d . . . . .
H10A H 0.1781 0.2812 0.0890 0.036 Uiso 1 1 calc GR . . . .
H10B H 0.2342 0.2629 0.0528 0.036 Uiso 1 1 calc GR . . . .
H10C H 0.1877 0.3496 0.0147 0.036 Uiso 1 1 calc GR . . . .
C11 C 0.34914(8) 0.32993(14) 0.13724(12) 0.0232(4) Uani 1 1 d . . . . .
H11A H 0.3820 0.3705 0.1281 0.035 Uiso 1 1 calc GR . . . .
H11B H 0.3330 0.2881 0.0890 0.035 Uiso 1 1 calc GR . . . .
H11C H 0.3627 0.2851 0.1845 0.035 Uiso 1 1 calc GR . . . .
C12 C 0.15733(7) 0.82786(13) 0.24308(10) 0.0145(3) Uani 1 1 d . . . . .
C13 C 0.11304(7) 0.97174(13) 0.27584(11) 0.0165(3) Uani 1 1 d . . . . .
C14 C 0.09555(7) 0.88938(13) 0.31711(11) 0.0159(3) Uani 1 1 d . . . . .
C15 C 0.17537(7) 0.98956(13) 0.16653(11) 0.0180(3) Uani 1 1 d . . . . .
H15 H 0.2017 0.9408 0.1466 0.022 Uiso 1 1 calc R . . . .
C16 C 0.21391(8) 1.08236(14) 0.20451(13) 0.0236(4) Uani 1 1 d . . . . .
H16A H 0.1889 1.1371 0.2169 0.035 Uiso 1 1 calc GR . . . .
H16B H 0.2357 1.1077 0.1658 0.035 Uiso 1 1 calc GR . . . .
H16C H 0.2414 1.0606 0.2548 0.035 Uiso 1 1 calc GR . . . .
C17 C 0.12560(8) 1.01786(15) 0.09170(12) 0.0238(4) Uani 1 1 d . . . . .
H17A H 0.1018 0.9569 0.0730 0.036 Uiso 1 1 calc GR . . . .
H17B H 0.1425 1.0433 0.0478 0.036 Uiso 1 1 calc GR . . . .
H17C H 0.1010 1.0713 0.1071 0.036 Uiso 1 1 calc GR . . . .
C18 C 0.11783(7) 0.69115(13) 0.32677(11) 0.0173(3) Uani 1 1 d . . . . .
H18 H 0.1450 0.6475 0.3038 0.021 Uiso 1 1 calc R . . . .
C19 C 0.05563(8) 0.64833(16) 0.29241(14) 0.0298(4) Uani 1 1 d . . . . .
H19A H 0.0279 0.6843 0.3176 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.0550 0.5749 0.3046 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.0445 0.6586 0.2333 0.045 Uiso 1 1 calc GR . . . .
C20 C 0.13805(9) 0.68191(16) 0.42069(12) 0.0283(4) Uani 1 1 d . . . . .
H20A H 0.1760 0.7157 0.4395 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.1417 0.6093 0.4361 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.1093 0.7148 0.4458 0.042 Uiso 1 1 calc GR . . . .
C21 C 0.09664(8) 1.08418(14) 0.27912(13) 0.0239(4) Uani 1 1 d . . . . .
H21A H 0.1313 1.1237 0.3057 0.036 Uiso 1 1 calc GR . . . .
H21B H 0.0666 1.0913 0.3101 0.036 Uiso 1 1 calc GR . . . .
H21C H 0.0815 1.1099 0.2236 0.036 Uiso 1 1 calc GR . . . .
C22 C 0.05251(8) 0.89036(15) 0.37160(11) 0.0211(4) Uani 1 1 d . . . . .
H22A H 0.0182 0.8491 0.3465 0.032 Uiso 1 1 calc GR . . . .
H22B H 0.0404 0.9611 0.3784 0.032 Uiso 1 1 calc GR . . . .
H22C H 0.0713 0.8616 0.4250 0.032 Uiso 1 1 calc GR . . . .
C23 C 0.31718(7) 0.87384(13) 0.27202(11) 0.0160(3) Uani 1 1 d . . . . .
C24 C 0.38269(7) 1.00328(14) 0.31259(11) 0.0189(3) Uani 1 1 d . . . . .
C25 C 0.36088(7) 0.97473(13) 0.37892(11) 0.0183(3) Uani 1 1 d . . . . .
C26 C 0.36576(8) 0.94214(15) 0.16020(11) 0.0220(4) Uani 1 1 d . . . . .
H26 H 0.3329 0.9032 0.1244 0.026 Uiso 1 1 calc R . . . .
C27 C 0.42272(9) 0.88287(17) 0.15990(14) 0.0317(4) Uani 1 1 d . . . . .
H27A H 0.4560 0.9177 0.1957 0.048 Uiso 1 1 calc GR . . . .
H27B H 0.4284 0.8806 0.1043 0.048 Uiso 1 1 calc GR . . . .
H27C H 0.4198 0.8128 0.1795 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.36440(9) 1.05168(16) 0.12446(13) 0.0282(4) Uani 1 1 d . . . . .
H28A H 0.3313 1.0896 0.1358 0.042 Uiso 1 1 calc GR . . . .
H28B H 0.3601 1.0475 0.0654 0.042 Uiso 1 1 calc GR . . . .
H28C H 0.4009 1.0872 0.1495 0.042 Uiso 1 1 calc GR . . . .
C29 C 0.28393(7) 0.84236(14) 0.40445(11) 0.0180(3) Uani 1 1 d . . . . .
H29 H 0.2534 0.8014 0.3661 0.022 Uiso 1 1 calc R . . . .
C30 C 0.25047(8) 0.92092(16) 0.44643(12) 0.0258(4) Uani 1 1 d . . . . .
H30A H 0.2779 0.9529 0.4926 0.039 Uiso 1 1 calc GR . . . .
H30B H 0.2198 0.8853 0.4659 0.039 Uiso 1 1 calc GR . . . .
H30C H 0.2328 0.9739 0.4071 0.039 Uiso 1 1 calc GR . . . .
C31 C 0.32148(8) 0.76422(14) 0.46436(12) 0.0228(4) Uani 1 1 d . . . . .
H31A H 0.3410 0.7172 0.4340 0.034 Uiso 1 1 calc GR . . . .
H31B H 0.2962 0.7250 0.4917 0.034 Uiso 1 1 calc GR . . . .
H31C H 0.3509 0.8012 0.5051 0.034 Uiso 1 1 calc GR . . . .
C32 C 0.42883(8) 1.08462(15) 0.31144(13) 0.0249(4) Uani 1 1 d . . . . .
H32A H 0.4549 1.0608 0.2779 0.037 Uiso 1 1 calc GR . . . .
H32B H 0.4516 1.0972 0.3671 0.037 Uiso 1 1 calc GR . . . .
H32C H 0.4097 1.1483 0.2885 0.037 Uiso 1 1 calc GR . . . .
C33 C 0.37983(9) 1.01595(16) 0.46546(12) 0.0265(4) Uani 1 1 d . . . . .
H33A H 0.3541 1.0725 0.4725 0.040 Uiso 1 1 calc GR . . . .
H33B H 0.4202 1.0408 0.4754 0.040 Uiso 1 1 calc GR . . . .
H33C H 0.3774 0.9611 0.5042 0.040 Uiso 1 1 calc GR . . . .
S1 S 0.48578(2) 0.77338(4) 0.37156(3) 0.02062(10) Uani 1 1 d . . . . .
F1 F 0.49670(7) 0.61322(11) 0.47361(9) 0.0513(4) Uani 1 1 d . . . . .
F2 F 0.56854(6) 0.72503(11) 0.50487(8) 0.0412(3) Uani 1 1 d . . . . .
F3 F 0.48263(6) 0.76162(13) 0.52829(8) 0.0471(4) Uani 1 1 d . . . . .
O1 O 0.50247(6) 0.88172(11) 0.38689(9) 0.0302(3) Uani 1 1 d . . . . .
O2 O 0.42232(5) 0.75253(11) 0.34961(9) 0.0252(3) Uani 1 1 d . . . . .
O3 O 0.51949(6) 0.71733(12) 0.32262(9) 0.0317(3) Uani 1 1 d . . . . .
C34 C 0.50979(9) 0.71472(17) 0.47463(13) 0.0298(4) Uani 1 1 d . . . . .
S2 S 0.24839(2) 0.44213(4) 0.41662(3) 0.02069(10) Uani 1 1 d . . . . .
F4 F 0.21224(5) 0.24855(9) 0.37685(8) 0.0330(3) Uani 1 1 d . . . . .
F5 F 0.27289(5) 0.30880(9) 0.30750(7) 0.0302(3) Uani 1 1 d . . . . .
F6 F 0.30585(5) 0.26196(10) 0.43493(8) 0.0354(3) Uani 1 1 d . . . . .
O4 O 0.30415(6) 0.49331(11) 0.41566(8) 0.0256(3) Uani 1 1 d . . . . .
O5 O 0.23668(6) 0.42644(12) 0.49710(9) 0.0295(3) Uani 1 1 d . . . . .
O6 O 0.19801(6) 0.47744(11) 0.35288(8) 0.0253(3) Uani 1 1 d . . . . .
C35 C 0.26059(8) 0.30865(15) 0.38220(12) 0.0235(4) Uani 1 1 d . . . . .
S3 S -0.00404(2) 0.74705(3) 0.04878(3) 0.01884(9) Uani 1 1 d . . . . .
F7 F -0.03123(6) 0.93879(10) 0.08314(9) 0.0404(3) Uani 1 1 d . . . . .
F8 F -0.02854(6) 0.82815(12) 0.18252(7) 0.0457(4) Uani 1 1 d . . . . .
F9 F -0.10225(5) 0.82741(12) 0.07527(8) 0.0397(3) Uani 1 1 d . . . . .
O7 O -0.02402(6) 0.64721(11) 0.07233(9) 0.0296(3) Uani 1 1 d . . . . .
O8 O -0.02407(7) 0.77318(12) -0.03759(9) 0.0320(3) Uani 1 1 d . . . . .
O9 O 0.05780(6) 0.76977(11) 0.08563(11) 0.0333(3) Uani 1 1 d . . . . .
C36 C -0.04357(8) 0.84010(16) 0.09954(12) 0.0259(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.2459(6) . ?
P1 P3 2.2139(6) . ?
P1 C1 1.8429(17) . ?
P2 P3 2.2293(6) . ?
P2 C12 1.8373(17) . ?
P3 C23 1.8303(17) . ?
N1 C1 1.354(2) . ?
N1 C2 1.383(2) . ?
N1 C4 1.500(2) . ?
N2 C1 1.356(2) . ?
N2 C3 1.387(2) . ?
N2 C7 1.496(2) . ?
N3 C12 1.348(2) . ?
N3 C13 1.389(2) . ?
N3 C15 1.494(2) . ?
N4 C12 1.358(2) . ?
N4 C14 1.391(2) . ?
N4 C18 1.497(2) . ?
N5 C23 1.362(2) . ?
N5 C24 1.379(2) . ?
N5 C26 1.507(2) . ?
N6 C23 1.353(2) . ?
N6 C25 1.385(2) . ?
N6 C29 1.485(2) . ?
C2 C3 1.370(2) . ?
C2 C10 1.491(2) . ?
C3 C11 1.489(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.516(3) . ?
C4 C6 1.532(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.529(2) . ?
C7 C9 1.522(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.366(2) . ?
C13 C21 1.490(2) . ?
C14 C22 1.491(2) . ?
C15 H15 0.9800 . ?
C15 C16 1.525(2) . ?
C15 C17 1.519(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.515(2) . ?
C18 C20 1.518(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C25 1.361(3) . ?
C24 C32 1.491(2) . ?
C25 C33 1.491(2) . ?
C26 H26 0.9800 . ?
C26 C27 1.517(3) . ?
C26 C28 1.517(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C30 1.530(2) . ?
C29 C31 1.524(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
S1 O1 1.4428(14) . ?
S1 O2 1.4468(13) . ?
S1 O3 1.4394(14) . ?
S1 C34 1.825(2) . ?
F1 C34 1.330(2) . ?
F2 C34 1.335(2) . ?
F3 C34 1.343(3) . ?
S2 O4 1.4461(13) . ?
S2 O5 1.4347(14) . ?
S2 O6 1.4442(13) . ?
S2 C35 1.840(2) . ?
F4 C35 1.339(2) . ?
F5 C35 1.333(2) . ?
F6 C35 1.332(2) . ?
S3 O7 1.4408(14) . ?
S3 O8 1.4337(15) . ?
S3 O9 1.4418(14) . ?
S3 C36 1.8202(19) . ?
F7 C36 1.334(2) . ?
F8 C36 1.343(2) . ?
F9 C36 1.327(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
P3 P1 P2 59.975(18) . . ?
C1 P1 P2 98.37(5) . . ?
C1 P1 P3 97.79(5) . . ?
P3 P2 P1 59.300(18) . . ?
C12 P2 P1 100.70(5) . . ?
C12 P2 P3 110.22(5) . . ?
P1 P3 P2 60.725(18) . . ?
C23 P3 P1 108.06(6) . . ?
C23 P3 P2 115.27(5) . . ?
C1 N1 C2 109.09(13) . . ?
C1 N1 C4 124.85(14) . . ?
C2 N1 C4 125.85(14) . . ?
C1 N2 C3 109.08(13) . . ?
C1 N2 C7 123.89(14) . . ?
C3 N2 C7 127.03(13) . . ?
C12 N3 C13 109.21(14) . . ?
C12 N3 C15 123.91(14) . . ?
C13 N3 C15 126.40(14) . . ?
C12 N4 C14 108.54(14) . . ?
C12 N4 C18 124.71(13) . . ?
C14 N4 C18 126.73(13) . . ?
C23 N5 C24 109.14(14) . . ?
C23 N5 C26 124.05(14) . . ?
C24 N5 C26 126.72(14) . . ?
C23 N6 C25 108.84(14) . . ?
C23 N6 C29 125.15(14) . . ?
C25 N6 C29 126.01(14) . . ?
N1 C1 P1 128.42(12) . . ?
N1 C1 N2 107.53(14) . . ?
N2 C1 P1 123.92(12) . . ?
N1 C2 C10 124.58(15) . . ?
C3 C2 N1 107.32(14) . . ?
C3 C2 C10 128.08(15) . . ?
N2 C3 C11 124.76(15) . . ?
C2 C3 N2 106.95(14) . . ?
C2 C3 C11 128.16(16) . . ?
N1 C4 H4 106.8 . . ?
N1 C4 C5 111.30(14) . . ?
N1 C4 C6 112.05(14) . . ?
C5 C4 H4 106.8 . . ?
C5 C4 C6 112.71(14) . . ?
C6 C4 H4 106.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7 106.8 . . ?
N2 C7 C8 111.98(14) . . ?
N2 C7 C9 110.97(14) . . ?
C8 C7 H7 106.8 . . ?
C9 C7 H7 106.8 . . ?
C9 C7 C8 112.96(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 P2 122.64(12) . . ?
N3 C12 N4 107.90(14) . . ?
N4 C12 P2 127.65(12) . . ?
N3 C13 C21 124.98(15) . . ?
C14 C13 N3 106.93(14) . . ?
C14 C13 C21 128.08(15) . . ?
N4 C14 C22 124.70(15) . . ?
C13 C14 N4 107.41(14) . . ?
C13 C14 C22 127.85(15) . . ?
N3 C15 H15 106.6 . . ?
N3 C15 C16 111.92(15) . . ?
N3 C15 C17 110.67(13) . . ?
C16 C15 H15 106.6 . . ?
C17 C15 H15 106.6 . . ?
C17 C15 C16 113.89(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18 106.5 . . ?
N4 C18 C19 111.43(14) . . ?
N4 C18 C20 112.37(15) . . ?
C19 C18 H18 106.5 . . ?
C19 C18 C20 112.97(15) . . ?
C20 C18 H18 106.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 P3 116.64(12) . . ?
N6 C23 P3 134.86(13) . . ?
N6 C23 N5 107.24(14) . . ?
N5 C24 C32 126.05(16) . . ?
C25 C24 N5 107.18(15) . . ?
C25 C24 C32 126.76(17) . . ?
N6 C25 C33 125.51(16) . . ?
C24 C25 N6 107.55(15) . . ?
C24 C25 C33 126.87(16) . . ?
N5 C26 H26 106.9 . . ?
N5 C26 C27 109.91(15) . . ?
N5 C26 C28 112.41(15) . . ?
C27 C26 H26 106.9 . . ?
C28 C26 H26 106.9 . . ?
C28 C26 C27 113.39(16) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 H29 106.4 . . ?
N6 C29 C30 111.67(14) . . ?
N6 C29 C31 111.56(13) . . ?
C30 C29 H29 106.4 . . ?
C31 C29 H29 106.4 . . ?
C31 C29 C30 113.85(15) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 H32A 109.5 . . ?
C24 C32 H32B 109.5 . . ?
C24 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33A 109.5 . . ?
C25 C33 H33B 109.5 . . ?
C25 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 S1 O2 115.63(8) . . ?
O1 S1 C34 102.73(9) . . ?
O2 S1 C34 102.95(9) . . ?
O3 S1 O1 114.76(9) . . ?
O3 S1 O2 114.61(8) . . ?
O3 S1 C34 103.72(10) . . ?
F1 C34 S1 111.75(15) . . ?
F1 C34 F2 107.95(18) . . ?
F1 C34 F3 107.64(18) . . ?
F2 C34 S1 111.47(14) . . ?
F2 C34 F3 107.41(17) . . ?
F3 C34 S1 110.43(15) . . ?
O4 S2 C35 102.35(8) . . ?
O5 S2 O4 115.91(8) . . ?
O5 S2 O6 115.20(8) . . ?
O5 S2 C35 103.54(9) . . ?
O6 S2 O4 114.50(8) . . ?
O6 S2 C35 102.64(8) . . ?
F4 C35 S2 111.45(13) . . ?
F5 C35 S2 111.57(13) . . ?
F5 C35 F4 107.25(15) . . ?
F5 C35 F6 107.59(15) . . ?
F6 C35 S2 111.44(13) . . ?
F6 C35 F4 107.31(15) . . ?
O7 S3 O9 114.31(9) . . ?
O7 S3 C36 103.05(9) . . ?
O8 S3 O7 115.31(9) . . ?
O8 S3 O9 115.31(10) . . ?
O8 S3 C36 103.29(9) . . ?
O9 S3 C36 103.12(9) . . ?
F7 C36 S3 111.64(14) . . ?
F7 C36 F8 107.44(17) . . ?
F8 C36 S3 111.20(13) . . ?
F9 C36 S3 111.53(14) . . ?
F9 C36 F7 107.77(16) . . ?
F9 C36 F8 107.03(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P2 C12 N3 134.21(12) . . . . ?
P1 P2 C12 N4 -63.05(15) . . . . ?
P1 P3 C23 N5 163.12(11) . . . . ?
P1 P3 C23 N6 -2.10(18) . . . . ?
P2 P1 C1 N1 -53.18(16) . . . . ?
P2 P1 C1 N2 131.49(14) . . . . ?
P2 P3 C23 N5 -131.39(11) . . . . ?
P2 P3 C23 N6 63.39(18) . . . . ?
P3 P1 C1 N1 -113.82(15) . . . . ?
P3 P1 C1 N2 70.85(14) . . . . ?
P3 P2 C12 N3 73.16(14) . . . . ?
P3 P2 C12 N4 -124.09(13) . . . . ?
N1 C2 C3 N2 -0.92(19) . . . . ?
N1 C2 C3 C11 175.00(17) . . . . ?
N3 C13 C14 N4 0.88(18) . . . . ?
N3 C13 C14 C22 -176.92(16) . . . . ?
N5 C24 C25 N6 -0.07(19) . . . . ?
N5 C24 C25 C33 176.81(17) . . . . ?
C1 N1 C2 C3 1.89(19) . . . . ?
C1 N1 C2 C10 -176.64(16) . . . . ?
C1 N1 C4 C5 114.94(18) . . . . ?
C1 N1 C4 C6 -117.83(18) . . . . ?
C1 N2 C3 C2 -0.37(19) . . . . ?
C1 N2 C3 C11 -176.47(16) . . . . ?
C1 N2 C7 C8 120.64(17) . . . . ?
C1 N2 C7 C9 -112.12(18) . . . . ?
C2 N1 C1 P1 -178.05(13) . . . . ?
C2 N1 C1 N2 -2.12(19) . . . . ?
C2 N1 C4 C5 -71.0(2) . . . . ?
C2 N1 C4 C6 56.2(2) . . . . ?
C3 N2 C1 P1 177.70(12) . . . . ?
C3 N2 C1 N1 1.54(19) . . . . ?
C3 N2 C7 C8 -58.8(2) . . . . ?
C3 N2 C7 C9 68.4(2) . . . . ?
C4 N1 C1 P1 -3.1(2) . . . . ?
C4 N1 C1 N2 172.80(14) . . . . ?
C4 N1 C2 C3 -172.97(15) . . . . ?
C4 N1 C2 C10 8.5(3) . . . . ?
C7 N2 C1 P1 -1.9(2) . . . . ?
C7 N2 C1 N1 -178.03(14) . . . . ?
C7 N2 C3 C2 179.17(16) . . . . ?
C7 N2 C3 C11 3.1(3) . . . . ?
C10 C2 C3 N2 177.55(17) . . . . ?
C10 C2 C3 C11 -6.5(3) . . . . ?
C12 N3 C13 C14 -0.58(18) . . . . ?
C12 N3 C13 C21 178.25(16) . . . . ?
C12 N3 C15 C16 -126.81(16) . . . . ?
C12 N3 C15 C17 104.98(18) . . . . ?
C12 N4 C14 C13 -0.88(18) . . . . ?
C12 N4 C14 C22 177.00(16) . . . . ?
C12 N4 C18 C19 -111.12(18) . . . . ?
C12 N4 C18 C20 120.93(17) . . . . ?
C13 N3 C12 P2 165.75(11) . . . . ?
C13 N3 C12 N4 0.03(18) . . . . ?
C13 N3 C15 C16 62.0(2) . . . . ?
C13 N3 C15 C17 -66.2(2) . . . . ?
C14 N4 C12 P2 -164.27(12) . . . . ?
C14 N4 C12 N3 0.52(18) . . . . ?
C14 N4 C18 C19 67.2(2) . . . . ?
C14 N4 C18 C20 -60.7(2) . . . . ?
C15 N3 C12 P2 -6.7(2) . . . . ?
C15 N3 C12 N4 -172.46(14) . . . . ?
C15 N3 C13 C14 171.68(15) . . . . ?
C15 N3 C13 C21 -9.5(3) . . . . ?
C18 N4 C12 P2 14.3(2) . . . . ?
C18 N4 C12 N3 179.13(14) . . . . ?
C18 N4 C14 C13 -179.45(15) . . . . ?
C18 N4 C14 C22 -1.6(3) . . . . ?
C21 C13 C14 N4 -177.90(17) . . . . ?
C21 C13 C14 C22 4.3(3) . . . . ?
C23 N5 C24 C25 -1.43(19) . . . . ?
C23 N5 C24 C32 177.63(17) . . . . ?
C23 N5 C26 C27 -98.07(19) . . . . ?
C23 N5 C26 C28 134.64(17) . . . . ?
C23 N6 C25 C24 1.55(19) . . . . ?
C23 N6 C25 C33 -175.39(17) . . . . ?
C23 N6 C29 C30 -127.59(17) . . . . ?
C23 N6 C29 C31 103.75(18) . . . . ?
C24 N5 C23 P3 -166.71(11) . . . . ?
C24 N5 C23 N6 2.38(18) . . . . ?
C24 N5 C26 C27 78.0(2) . . . . ?
C24 N5 C26 C28 -49.3(2) . . . . ?
C25 N6 C23 P3 163.78(14) . . . . ?
C25 N6 C23 N5 -2.41(18) . . . . ?
C25 N6 C29 C30 52.8(2) . . . . ?
C25 N6 C29 C31 -75.9(2) . . . . ?
C26 N5 C23 P3 9.9(2) . . . . ?
C26 N5 C23 N6 179.01(14) . . . . ?
C26 N5 C24 C25 -177.95(15) . . . . ?
C26 N5 C24 C32 1.1(3) . . . . ?
C29 N6 C23 P3 -15.9(3) . . . . ?
C29 N6 C23 N5 177.93(14) . . . . ?
C29 N6 C25 C24 -178.80(15) . . . . ?
C29 N6 C25 C33 4.3(3) . . . . ?
C32 C24 C25 N6 -179.12(16) . . . . ?
C32 C24 C25 C33 -2.2(3) . . . . ?
O1 S1 C34 F1 178.54(15) . . . . ?
O1 S1 C34 F2 -60.57(17) . . . . ?
O1 S1 C34 F3 58.75(15) . . . . ?
O2 S1 C34 F1 58.07(17) . . . . ?
O2 S1 C34 F2 178.97(14) . . . . ?
O2 S1 C34 F3 -61.71(15) . . . . ?
O3 S1 C34 F1 -61.65(17) . . . . ?
O3 S1 C34 F2 59.24(17) . . . . ?
O3 S1 C34 F3 178.56(13) . . . . ?
O4 S2 C35 F4 -178.34(13) . . . . ?
O4 S2 C35 F5 -58.48(14) . . . . ?
O4 S2 C35 F6 61.81(14) . . . . ?
O5 S2 C35 F4 60.81(15) . . . . ?
O5 S2 C35 F5 -179.33(12) . . . . ?
O5 S2 C35 F6 -59.04(15) . . . . ?
O6 S2 C35 F4 -59.38(14) . . . . ?
O6 S2 C35 F5 60.48(14) . . . . ?
O6 S2 C35 F6 -179.23(13) . . . . ?
O7 S3 C36 F7 -178.81(13) . . . . ?
O7 S3 C36 F8 61.22(16) . . . . ?
O7 S3 C36 F9 -58.18(16) . . . . ?
O8 S3 C36 F7 -58.42(15) . . . . ?
O8 S3 C36 F8 -178.40(15) . . . . ?
O8 S3 C36 F9 62.21(16) . . . . ?
O9 S3 C36 F7 61.99(15) . . . . ?
O9 S3 C36 F8 -57.99(17) . . . . ?
O9 S3 C36 F9 -177.39(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.167
_oxdiff_exptl_absorpt_empirical_full_min 0.864
####################################################################### 
# 
# 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_13OTf2
_database_code_depnum_ccdc_archive 'CCDC 1884160'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dersden
Germany
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H70 N4 P4 Pd, 2(C F3 O3 S), 3(C6 H5 F)'
_chemical_formula_sum            'C78 H85 F9 N4 O6 P4 Pd S2'
_chemical_formula_weight         1639.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C312 H340 F36 N16 O24 P16 Pd4 S8 '
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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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'

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

_cell_length_a                   15.02480(18)
_cell_length_b                   19.8179(3)
_cell_length_c                   25.7120(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.3090(12)
_cell_angle_gamma                90
_cell_volume                     7654.00(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14440
_cell_measurement_temperature    100.1(7)
_cell_measurement_theta_max      76.0720
_cell_measurement_theta_min      2.7980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.905
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -12 7 0.0081
-9 -1 8 0.0843
1 -2 -16 0.0114
0 1 17 0.0242
0 -11 -9 0.0035
0 11 9 0.0279
9 0 5 0.0728
-8 -7 0 0.0791
-4 10 -8 0.0512
-1 12 -7 0.0231

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.4017 -11.9929 6.9832 -0.0791 -0.6534 0.7834
-9.0051 -1.0094 8.0149 -0.7399 -0.6468 -0.3226
1.0071 -1.9996 -15.9978 0.9207 -0.0919 -0.3065
-0.0069 1.0014 16.9941 -0.9122 0.1041 0.4485
0.0074 -10.9957 -9.0083 0.7202 -0.6653 0.2452
-0.0074 10.9957 9.0083 -0.7202 0.6653 -0.2452
9.0005 0.0113 4.9787 0.0823 0.6236 0.7469
-7.9996 -7.0062 0.0095 -0.1471 -0.9503 -0.2120
-4.0016 9.9895 -7.9773 0.0391 0.2901 -0.9609
-1.0019 11.9922 -6.9820 0.0561 0.6127 -0.8235

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44109
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.619
_diffrn_reflns_theta_min         2.815
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  31.00   0.50   12.50    --  -38.50  57.00   0.00   54
  2  ω    -58.00 -17.00   0.50   12.50    --  -38.50  57.00   0.00   82
  3  ω   -110.00 -16.00   0.50   12.50    --  -38.50 -38.00  60.00  188
  4  ω    -61.00  34.00   0.50   12.50    --  -38.50  38.00-120.00  190
  5  ω    137.00 165.00   0.50   50.00    --  111.00 125.00-150.00   56
  6  ω     61.00  88.00   0.50   50.00    --  111.00 -30.00 150.00   54
  7  ω    105.00 178.00   0.50   50.00    --  111.00  77.00  30.00  146
  8  ω     50.00 116.00   0.50   50.00    --  111.00-125.00   0.00  132
  9  ω     95.00 162.00   0.50   50.00    --  111.00  30.00-150.00  134
 10  ω    119.00 178.00   0.50   50.00    --  111.00  45.00 -90.00  118
 11  ω    133.00 177.00   0.50   50.00    --  111.00 125.00-120.00   88
 12  ω    129.00 156.00   0.50   50.00    --  111.00  61.00 120.00   54
 13  ω     94.00 153.00   0.50   50.00    --  111.00 125.00-180.00  118
 14  ω     32.00  59.00   0.50   50.00    --  111.00 -94.00   0.00   54
 15  ω     63.00  96.00   0.50   50.00    --  111.00 -94.00   0.00   66
 16  ω     58.00 133.00   0.50   50.00    --  111.00 -45.00  60.00  150
 17  ω     93.00 175.00   0.50   50.00    --  111.00  30.00 -30.00  164
 18  ω     97.00 134.00   0.50   50.00    --  111.00 -30.00  30.00   74
 19  ω     37.00  89.00   0.50   50.00    --  111.00 -30.00  30.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0381187000
_diffrn_orient_matrix_UB_12      -0.0225999000
_diffrn_orient_matrix_UB_13      -0.0523274000
_diffrn_orient_matrix_UB_21      0.0677076000
_diffrn_orient_matrix_UB_22      0.0583297000
_diffrn_orient_matrix_UB_23      0.0027151000
_diffrn_orient_matrix_UB_31      0.0669258000
_diffrn_orient_matrix_UB_32      -0.0461186000
_diffrn_orient_matrix_UB_33      0.0291335000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12830
_reflns_number_total             15851
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         15851
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+6.3233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1328
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F9A-C76B \\sim F9B-C73B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F9A \\sim F9B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C76B \\sim C77B \\sim C78B \\sim C73B \\sim C74B \\sim C75B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
F8A \\sim F8B \\sim C71B \\sim C70B \\sim C69B \\sim C68B \\sim C67B \\sim C72B
\\sim C67A \\sim C68A \\sim C69A \\sim C70A \\sim C71A \\sim C72A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C66A \\sim C61A \\sim C62A \\sim C63A \\sim C64A \\sim C65A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C62B \\sim C63B \\sim C64B \\sim C65B \\sim C66B \\sim C61B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
F7A \\sim F7B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C63B \\sim F7B \\sim C61B \\sim C62B \\sim C66B \\sim C65B \\sim C64B \\sim
C65A \\sim F7A \\sim C61A \\sim C66A \\sim C62A \\sim C63A \\sim C64A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(S2B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(O6B)=Sof(C60B)=1-FVAR(1)
 Sof(S2A)=Sof(F3)=Sof(F4A)=Sof(F5)=Sof(O6A)=Sof(C60A)=FVAR(1)
 Sof(F8B)=Sof(C71B)=Sof(H71B)=Sof(C70B)=Sof(H70B)=Sof(C69B)=Sof(H69B)=
 Sof(C68B)=Sof(H68B)=Sof(C67B)=Sof(C72B)=Sof(H72B)=Sof(F9B)=Sof(H76B)=1-FVAR(2)
 Sof(F8A)=Sof(F9A)=Sof(H73B)=Sof(C67A)=Sof(C68A)=Sof(H68A)=Sof(C69A)=Sof(H69A)=
 Sof(C70A)=Sof(H70A)=Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=FVAR(2)
 Sof(F7B)=Sof(C62B)=Sof(H62B)=Sof(C63B)=Sof(H63B)=Sof(C64B)=Sof(H64B)=
 Sof(C65B)=Sof(H65B)=Sof(C66B)=Sof(H66B)=Sof(C61B)=1-FVAR(3)
 Sof(F7A)=Sof(C66A)=Sof(H66A)=Sof(C61A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=
 Sof(H63A)=Sof(C64A)=Sof(H64A)=Sof(C65A)=Sof(H65A)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C4A(H4A), C9A(H9A), C15A(H15A), C20A(H20A)
5.b Aromatic/amide H refined with riding coordinates:
 C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C30A(H30A),
 C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A), C36A(H36A), C37A(H37A),
 C38A(H38A), C39A(H39A), C40A(H40A), C42A(H42A), C43A(H43A), C44A(H44A),
 C45A(H45A), C46A(H46A), C48A(H48A), C49A(H49A), C50A(H50A), C51A(H51A),
 C52A(H52A), C54A(H54A), C55A(H55A), C56A(H56A), C57A(H57A), C58A(H58A),
 C62B(H62B), C63B(H63B), C64B(H64B), C65B(H65B), C66B(H66B), C71B(H71B),
 C70B(H70B), C69B(H69B), C68B(H68B), C72B(H72B), C76B(H76B), C77B(H77B),
 C78B(H78B), C73B(H73B), C74B(H74B), C75B(H75B), C66A(H66A), C62A(H62A),
 C63A(H63A), C64A(H64A), C65A(H65A), C68A(H68A), C69A(H69A), C70A(H70A),
 C71A(H71A), C72A(H72A)
5.c Fitted hexagon refined as free rotating group:
 C62B(C63B,C64B,C65B,C66B,C61B), C71B(C70B,C69B,C68B,C67B,C72B), C76B(C77B,
 C78B,C73B,C74B,C75B), C66A(C61A,C62A,C63A,C64A,C65A), C67A(C68A,C69A,C70A,C71A,
 C72A)
5.d Idealised Me refined as rotating group:
 C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,
 H8AC), C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11C), C16A(H16A,H16B,H16C),
 C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C), C21A(H21A,
 H21B,H21C), C22A(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1A Pd 0.77790(2) 0.27038(2) 0.40569(2) 0.02942(7) Uani 1 1 d . . . . .
P1A P 0.89010(5) 0.26370(4) 0.47091(3) 0.03388(17) Uani 1 1 d . . . . .
P2A P 0.85980(5) 0.36287(4) 0.44345(3) 0.03165(16) Uani 1 1 d . . . . .
P3A P 0.70413(5) 0.32950(4) 0.33709(3) 0.03277(17) Uani 1 1 d . . . . .
P4A P 0.73553(5) 0.15599(4) 0.39537(3) 0.03517(18) Uani 1 1 d . . . . .
N1A N 1.0440(2) 0.18920(16) 0.46381(14) 0.0446(7) Uani 1 1 d . . . . .
N2A N 1.03474(18) 0.25362(15) 0.39475(12) 0.0379(6) Uani 1 1 d . . . . .
N3A N 0.8559(2) 0.41043(15) 0.54671(11) 0.0378(6) Uani 1 1 d . . . . .
N4A N 0.72054(19) 0.39895(16) 0.51576(11) 0.0385(6) Uani 1 1 d . . . . .
C1A C 0.9932(2) 0.23697(18) 0.43969(14) 0.0381(7) Uani 1 1 d . . . . .
C2A C 1.1174(2) 0.1760(2) 0.43401(18) 0.0495(10) Uani 1 1 d . . . . .
C3A C 1.1127(2) 0.2166(2) 0.39196(17) 0.0467(9) Uani 1 1 d . . . . .
C4A C 1.0218(3) 0.1580(2) 0.51470(19) 0.0555(10) Uani 1 1 d . . . . .
H4A H 0.9719 0.1841 0.5280 0.067 Uiso 1 1 calc R . . . .
C5A C 1.0964(3) 0.1649(3) 0.5547(2) 0.0635(12) Uani 1 1 d . . . . .
H5AA H 1.1438 0.1345 0.5464 0.095 Uiso 1 1 calc GR . . . .
H5AB H 1.0745 0.1540 0.5885 0.095 Uiso 1 1 calc GR . . . .
H5AC H 1.1182 0.2104 0.5548 0.095 Uiso 1 1 calc GR . . . .
C6A C 0.9878(4) 0.0864(3) 0.5076(3) 0.0758(15) Uani 1 1 d . . . . .
H6AA H 0.9383 0.0863 0.4833 0.114 Uiso 1 1 calc GR . . . .
H6AB H 0.9691 0.0690 0.5404 0.114 Uiso 1 1 calc GR . . . .
H6AC H 1.0345 0.0585 0.4945 0.114 Uiso 1 1 calc GR . . . .
C7A C 1.1885(3) 0.1255(2) 0.4469(2) 0.0646(13) Uani 1 1 d . . . . .
H7AA H 1.2330 0.1460 0.4692 0.097 Uiso 1 1 calc GR . . . .
H7AB H 1.2154 0.1105 0.4154 0.097 Uiso 1 1 calc GR . . . .
H7AC H 1.1627 0.0877 0.4644 0.097 Uiso 1 1 calc GR . . . .
C8A C 1.1819(3) 0.2236(3) 0.35095(19) 0.0600(12) Uani 1 1 d . . . . .
H8AA H 1.1619 0.2008 0.3198 0.090 Uiso 1 1 calc GR . . . .
H8AB H 1.2368 0.2038 0.3633 0.090 Uiso 1 1 calc GR . . . .
H8AC H 1.1911 0.2705 0.3436 0.090 Uiso 1 1 calc GR . . . .
C9A C 1.0009(2) 0.3028(2) 0.35610(14) 0.0409(8) Uani 1 1 d . . . . .
H9A H 0.9380 0.3106 0.3635 0.049 Uiso 1 1 calc R . . . .
C10A C 1.0485(3) 0.3702(2) 0.36255(16) 0.0465(8) Uani 1 1 d . . . . .
H10A H 1.0463 0.3843 0.3982 0.070 Uiso 1 1 calc GR . . . .
H10B H 1.0198 0.4033 0.3408 0.070 Uiso 1 1 calc GR . . . .
H10C H 1.1094 0.3654 0.3527 0.070 Uiso 1 1 calc GR . . . .
C11A C 1.0048(3) 0.2761(2) 0.30078(15) 0.0496(9) Uani 1 1 d . . . . .
H11A H 1.0647 0.2796 0.2888 0.074 Uiso 1 1 calc GR . . . .
H11B H 0.9658 0.3022 0.2786 0.074 Uiso 1 1 calc GR . . . .
H11C H 0.9865 0.2297 0.3001 0.074 Uiso 1 1 calc GR . . . .
C12A C 0.8072(2) 0.38875(18) 0.50496(13) 0.0347(7) Uani 1 1 d . . . . .
C13A C 0.7993(3) 0.4348(2) 0.58420(14) 0.0438(8) Uani 1 1 d . . . . .
C14A C 0.7152(3) 0.4280(2) 0.56499(15) 0.0459(8) Uani 1 1 d . . . . .
C15A C 0.9550(2) 0.40693(19) 0.55072(14) 0.0397(7) Uani 1 1 d . . . . .
H15A H 0.9762 0.3945 0.5162 0.048 Uiso 1 1 calc R . . . .
C16A C 0.9850(3) 0.3515(2) 0.58815(16) 0.0481(9) Uani 1 1 d . . . . .
H16A H 0.9659 0.3622 0.6226 0.072 Uiso 1 1 calc GR . . . .
H16B H 1.0487 0.3481 0.5882 0.072 Uiso 1 1 calc GR . . . .
H16C H 0.9592 0.3093 0.5773 0.072 Uiso 1 1 calc GR . . . .
C17A C 0.9954(3) 0.4753(2) 0.56423(15) 0.0459(8) Uani 1 1 d . . . . .
H17A H 0.9613 0.5103 0.5474 0.069 Uiso 1 1 calc GR . . . .
H17B H 1.0557 0.4769 0.5526 0.069 Uiso 1 1 calc GR . . . .
H17C H 0.9949 0.4818 0.6012 0.069 Uiso 1 1 calc GR . . . .
C18A C 0.8284(3) 0.4657(2) 0.63502(16) 0.0534(10) Uani 1 1 d . . . . .
H18A H 0.8737 0.4380 0.6512 0.080 Uiso 1 1 calc GR . . . .
H18B H 0.7784 0.4688 0.6575 0.080 Uiso 1 1 calc GR . . . .
H18C H 0.8518 0.5100 0.6290 0.080 Uiso 1 1 calc GR . . . .
C19A C 0.6305(3) 0.4485(3) 0.59008(18) 0.0609(12) Uani 1 1 d . . . . .
H19A H 0.6084 0.4892 0.5742 0.091 Uiso 1 1 calc GR . . . .
H19B H 0.6416 0.4561 0.6265 0.091 Uiso 1 1 calc GR . . . .
H19C H 0.5872 0.4132 0.5856 0.091 Uiso 1 1 calc GR . . . .
C20A C 0.6444(2) 0.3793(2) 0.48122(15) 0.0445(8) Uani 1 1 d . . . . .
H20A H 0.6694 0.3651 0.4481 0.053 Uiso 1 1 calc R . . . .
C21A C 0.5972(3) 0.3184(3) 0.50337(17) 0.0560(11) Uani 1 1 d . . . . .
H21A H 0.6393 0.2827 0.5092 0.084 Uiso 1 1 calc GR . . . .
H21B H 0.5516 0.3036 0.4792 0.084 Uiso 1 1 calc GR . . . .
H21C H 0.5706 0.3305 0.5357 0.084 Uiso 1 1 calc GR . . . .
C22A C 0.5823(3) 0.4381(3) 0.46919(17) 0.0571(11) Uani 1 1 d . . . . .
H22A H 0.5435 0.4449 0.4979 0.086 Uiso 1 1 calc GR . . . .
H22B H 0.5475 0.4282 0.4384 0.086 Uiso 1 1 calc GR . . . .
H22C H 0.6168 0.4781 0.4637 0.086 Uiso 1 1 calc GR . . . .
C23A C 0.7088(2) 0.28457(18) 0.27552(14) 0.0396(7) Uani 1 1 d . . . . .
C24A C 0.7811(2) 0.2422(2) 0.26785(15) 0.0430(8) Uani 1 1 d . . . . .
H24A H 0.8245 0.2376 0.2940 0.052 Uiso 1 1 calc R . . . .
C25A C 0.7894(3) 0.2069(2) 0.22203(17) 0.0532(10) Uani 1 1 d . . . . .
H25A H 0.8386 0.1794 0.2172 0.064 Uiso 1 1 calc R . . . .
C26A C 0.7242(3) 0.2125(2) 0.18323(16) 0.0563(11) Uani 1 1 d . . . . .
H26A H 0.7294 0.1887 0.1523 0.068 Uiso 1 1 calc R . . . .
C27A C 0.6515(4) 0.2536(2) 0.19097(17) 0.0591(11) Uani 1 1 d . . . . .
H27A H 0.6073 0.2567 0.1652 0.071 Uiso 1 1 calc R . . . .
C28A C 0.6434(3) 0.2904(2) 0.23631(15) 0.0479(9) Uani 1 1 d . . . . .
H28A H 0.5948 0.3188 0.2407 0.057 Uiso 1 1 calc R . . . .
C29A C 0.5866(2) 0.35160(18) 0.34165(13) 0.0370(7) Uani 1 1 d . . . . .
C30A C 0.5322(2) 0.3076(2) 0.36789(16) 0.0434(8) Uani 1 1 d . . . . .
H30A H 0.5567 0.2706 0.3852 0.052 Uiso 1 1 calc R . . . .
C31A C 0.4410(3) 0.3185(2) 0.3684(2) 0.0585(11) Uani 1 1 d . . . . .
H31A H 0.4044 0.2887 0.3860 0.070 Uiso 1 1 calc R . . . .
C32A C 0.4044(3) 0.3736(2) 0.3430(2) 0.0574(11) Uani 1 1 d . . . . .
H32A H 0.3433 0.3810 0.3436 0.069 Uiso 1 1 calc R . . . .
C33A C 0.4583(3) 0.4178(2) 0.31671(17) 0.0504(9) Uani 1 1 d . . . . .
H33A H 0.4333 0.4545 0.2993 0.060 Uiso 1 1 calc R . . . .
C34A C 0.5496(3) 0.4077(2) 0.31614(15) 0.0429(8) Uani 1 1 d . . . . .
H34A H 0.5860 0.4380 0.2990 0.051 Uiso 1 1 calc R . . . .
C35A C 0.7602(2) 0.40970(18) 0.32390(13) 0.0370(7) Uani 1 1 d . . . . .
C36A C 0.7487(2) 0.46344(19) 0.35796(15) 0.0421(8) Uani 1 1 d . . . . .
H36A H 0.7094 0.4591 0.3852 0.051 Uiso 1 1 calc R . . . .
C37A C 0.7950(3) 0.5236(2) 0.35184(16) 0.0465(9) Uani 1 1 d . . . . .
H37A H 0.7858 0.5594 0.3745 0.056 Uiso 1 1 calc R . . . .
C38A C 0.8544(3) 0.5299(2) 0.31211(16) 0.0496(9) Uani 1 1 d . . . . .
H38A H 0.8856 0.5701 0.3081 0.059 Uiso 1 1 calc R . . . .
C39A C 0.8678(3) 0.4771(2) 0.27828(17) 0.0516(9) Uani 1 1 d . . . . .
H39A H 0.9085 0.4815 0.2518 0.062 Uiso 1 1 calc R . . . .
C40A C 0.8204(3) 0.4170(2) 0.28380(15) 0.0450(8) Uani 1 1 d . . . . .
H40A H 0.8290 0.3817 0.2606 0.054 Uiso 1 1 calc R . . . .
C41A C 0.6235(2) 0.14061(17) 0.36775(14) 0.0369(7) Uani 1 1 d . . . . .
C42A C 0.5525(2) 0.1311(2) 0.40106(16) 0.0443(8) Uani 1 1 d . . . . .
H42A H 0.5625 0.1308 0.4369 0.053 Uiso 1 1 calc R . . . .
C43A C 0.4666(2) 0.1221(2) 0.38064(19) 0.0516(10) Uani 1 1 d . . . . .
H43A H 0.4195 0.1161 0.4030 0.062 Uiso 1 1 calc R . . . .
C44A C 0.4509(3) 0.1221(2) 0.32787(19) 0.0537(10) Uani 1 1 d . . . . .
H44A H 0.3936 0.1151 0.3144 0.064 Uiso 1 1 calc R . . . .
C45A C 0.5210(3) 0.1325(2) 0.29483(17) 0.0497(9) Uani 1 1 d . . . . .
H45A H 0.5103 0.1333 0.2591 0.060 Uiso 1 1 calc R . . . .
C46A C 0.6074(2) 0.14184(19) 0.31429(15) 0.0422(8) Uani 1 1 d . . . . .
H46A H 0.6539 0.1488 0.2917 0.051 Uiso 1 1 calc R . . . .
C47A C 0.7279(2) 0.10949(19) 0.45686(15) 0.0415(8) Uani 1 1 d . . . . .
C48A C 0.7313(3) 0.1417(2) 0.50410(16) 0.0454(8) Uani 1 1 d . . . . .
H48A H 0.7410 0.1880 0.5054 0.054 Uiso 1 1 calc R . . . .
C49A C 0.7204(3) 0.1058(2) 0.55024(18) 0.0557(10) Uani 1 1 d . . . . .
H49A H 0.7234 0.1282 0.5820 0.067 Uiso 1 1 calc R . . . .
C50A C 0.7053(3) 0.0374(2) 0.54888(19) 0.0586(11) Uani 1 1 d . . . . .
H50A H 0.6987 0.0133 0.5796 0.070 Uiso 1 1 calc R . . . .
C51A C 0.6999(3) 0.0050(2) 0.5016(2) 0.0652(13) Uani 1 1 d . . . . .
H51A H 0.6881 -0.0410 0.5004 0.078 Uiso 1 1 calc R . . . .
C52A C 0.7120(3) 0.0403(2) 0.45593(19) 0.0565(11) Uani 1 1 d . . . . .
H52A H 0.7095 0.0176 0.4243 0.068 Uiso 1 1 calc R . . . .
C53A C 0.8089(2) 0.10107(19) 0.35789(15) 0.0405(8) Uani 1 1 d . . . . .
C54A C 0.8996(2) 0.11349(19) 0.36156(16) 0.0444(8) Uani 1 1 d . . . . .
H54A H 0.9203 0.1521 0.3784 0.053 Uiso 1 1 calc R . . . .
C55A C 0.9598(3) 0.0687(2) 0.34029(18) 0.0518(10) Uani 1 1 d . . . . .
H55A H 1.0206 0.0769 0.3437 0.062 Uiso 1 1 calc R . . . .
C56A C 0.9298(3) 0.0122(2) 0.31413(19) 0.0550(11) Uani 1 1 d . . . . .
H56A H 0.9703 -0.0183 0.3007 0.066 Uiso 1 1 calc R . . . .
C57A C 0.8397(3) 0.0010(2) 0.3079(2) 0.0614(12) Uani 1 1 d . . . . .
H57A H 0.8193 -0.0361 0.2890 0.074 Uiso 1 1 calc R . . . .
C58A C 0.7791(3) 0.0450(2) 0.32998(19) 0.0546(11) Uani 1 1 d . . . . .
H58A H 0.7183 0.0369 0.3260 0.066 Uiso 1 1 calc R . . . .
S1A S 0.78912(6) -0.01389(6) 0.70911(4) 0.0512(2) Uani 1 1 d . . . . .
F1A F 0.6736(3) 0.0783(2) 0.68116(13) 0.0931(11) Uani 1 1 d . . . . .
F2A F 0.62945(18) 0.01317(17) 0.74123(12) 0.0730(8) Uani 1 1 d . . . . .
F3A F 0.7239(2) 0.08947(18) 0.75895(15) 0.0869(10) Uani 1 1 d . . . . .
O1A O 0.8129(3) -0.0392(2) 0.75929(17) 0.0909(13) Uani 1 1 d . . . . .
O2A O 0.8576(2) 0.0301(2) 0.6896(2) 0.0888(13) Uani 1 1 d . . . . .
O3A O 0.7510(2) -0.05676(19) 0.67029(16) 0.0738(10) Uani 1 1 d . . . . .
C59A C 0.7005(3) 0.0451(2) 0.72298(16) 0.0489(9) Uani 1 1 d . . . . .
S2A S 1.19642(10) 0.37504(9) 0.51281(6) 0.0392(6) Uani 0.536(4) 1 d . . P A 1
S2B S 1.21644(13) 0.32668(11) 0.50250(8) 0.0439(7) Uani 0.464(4) 1 d . . P A 2
F4B F 1.2545(5) 0.4192(4) 0.4342(3) 0.0633(18) Uani 0.464(4) 1 d . . P A 2
F5B F 1.2312(9) 0.4579(7) 0.5116(7) 0.056(2) Uani 0.464(4) 1 d . . P A 2
F6B F 1.3543(4) 0.4066(4) 0.4962(3) 0.0661(19) Uani 0.464(4) 1 d . . P A 2
O4A O 1.2257(2) 0.33009(17) 0.55738(11) 0.0548(7) Uani 1 1 d . . . . .
O5A O 1.1197(2) 0.3451(2) 0.48644(12) 0.0663(9) Uani 1 1 d . . . . .
O6B O 1.2673(9) 0.2787(7) 0.4739(4) 0.055(2) Uani 0.464(4) 1 d . . P A 2
C60B C 1.2666(6) 0.4072(5) 0.4853(4) 0.050(2) Uani 0.464(4) 1 d . . P A 2
F3 F 1.3613(4) 0.3739(4) 0.4809(2) 0.0596(14) Uani 0.536(4) 1 d . . P A 1
F4A F 1.2625(4) 0.3860(4) 0.4206(2) 0.0603(14) Uani 0.536(4) 1 d . . P A 1
F5 F 1.2827(6) 0.2886(5) 0.4545(3) 0.0568(18) Uani 0.536(4) 1 d . . P A 1
F7A F 0.7527(8) 0.2607(10) 0.5895(6) 0.087(3) Uani 0.670(12) 1 d . U P B 1
F7B F 0.7791(16) 0.2636(18) 0.5908(10) 0.069(4) Uani 0.330(12) 1 d . U P B 2
C62B C 0.7847(12) 0.2979(9) 0.6769(7) 0.063(2) Uani 0.330(12) 1 d . U P B 2
H62B H 0.7435 0.3328 0.6752 0.076 Uiso 0.330(12) 1 calc R . P B 2
C63B C 0.8357(10) 0.2877(8) 0.7220(6) 0.066(2) Uani 0.330(12) 1 d G U P B 2
H63B H 0.8285 0.3159 0.7505 0.079 Uiso 0.330(12) 1 calc R . P B 2
C64B C 0.8973(10) 0.2354(7) 0.7244(5) 0.068(2) Uani 0.330(12) 1 d G U P B 2
H64B H 0.9314 0.2286 0.7546 0.082 Uiso 0.330(12) 1 calc R . P B 2
C65B C 0.9080(10) 0.1933(6) 0.6818(6) 0.069(3) Uani 0.330(12) 1 d G U P B 2
H65B H 0.9492 0.1584 0.6835 0.082 Uiso 0.330(12) 1 calc R . P B 2
C66B C 0.8570(12) 0.2035(8) 0.6367(5) 0.066(2) Uani 0.330(12) 1 d G U P B 2
H66B H 0.8642 0.1753 0.6082 0.079 Uiso 0.330(12) 1 calc R . P B 2
C61B C 0.7954(14) 0.2558(10) 0.6342(5) 0.067(2) Uani 0.330(12) 1 d G U P B 2
F8A F 0.3936(4) 0.0644(4) 0.6651(2) 0.112(2) Uani 0.717(6) 1 d . U P C 1
F8B F 0.4182(11) 0.1866(10) 0.4941(7) 0.122(5) Uani 0.283(6) 1 d . U P C 2
C71B C 0.4775(12) 0.0702(11) 0.5833(8) 0.076(3) Uani 0.283(6) 1 d . U P C 2
H71B H 0.5229 0.0383 0.5848 0.092 Uiso 0.283(6) 1 calc R . P C 2
C70B C 0.4194(13) 0.0764(9) 0.6243(6) 0.079(3) Uani 0.283(6) 1 d G U P C 2
H70B H 0.4259 0.0487 0.6533 0.094 Uiso 0.283(6) 1 calc R . P C 2
C69B C 0.3515(11) 0.1241(10) 0.6220(6) 0.075(3) Uani 0.283(6) 1 d G U P C 2
H69B H 0.3127 0.1282 0.6494 0.089 Uiso 0.283(6) 1 calc R . P C 2
C68B C 0.3417(11) 0.1655(10) 0.5786(8) 0.070(3) Uani 0.283(6) 1 d G U P C 2
H68B H 0.2963 0.1974 0.5770 0.084 Uiso 0.283(6) 1 calc R . P C 2
C67B C 0.3998(14) 0.1593(12) 0.5375(6) 0.074(3) Uani 0.283(6) 1 d G U P C 2
C72B C 0.4677(13) 0.1116(14) 0.5399(7) 0.076(3) Uani 0.283(6) 1 d G U P C 2
H72B H 0.5065 0.1074 0.5124 0.092 Uiso 0.283(6) 1 calc R . P C 2
F9A F 1.0927(3) 0.2623(2) 0.1864(2) 0.0896(16) Uani 0.717(6) 1 d D U P C 1
F9B F 0.8920(10) 0.0691(8) 0.1201(7) 0.127(7) Uani 0.283(6) 1 d D U P C 2
C76B C 1.0460(2) 0.21390(16) 0.17478(14) 0.0739(14) Uani 1 1 d D U . . .
H76B H 1.0835 0.2493 0.1843 0.089 Uiso 0.283(6) 1 calc R . P C 2
C77B C 1.0469(2) 0.15451(19) 0.20355(12) 0.0730(14) Uani 1 1 d G U . C .
H77B H 1.0851 0.1502 0.2323 0.088 Uiso 1 1 calc R . . . .
C78B C 0.9908(3) 0.10156(16) 0.18929(16) 0.0865(16) Uani 1 1 d G U . C .
H78B H 0.9915 0.0618 0.2085 0.104 Uiso 1 1 calc R . . . .
C73B C 0.9338(2) 0.1080(2) 0.14625(18) 0.101(2) Uani 1 1 d DG U . C .
H73B H 0.8963 0.0726 0.1367 0.121 Uiso 0.717(6) 1 calc R . P C 1
C74B C 0.9328(2) 0.1674(3) 0.11747(13) 0.0900(18) Uani 1 1 d G U . C .
H74B H 0.8947 0.1717 0.0887 0.108 Uiso 1 1 calc R . . . .
C75B C 0.9889(3) 0.22032(19) 0.13174(13) 0.0787(15) Uani 1 1 d G U . C .
H75B H 0.9883 0.2601 0.1125 0.094 Uiso 1 1 calc R . . . .
O6A O 1.2061(10) 0.4462(8) 0.5193(7) 0.059(3) Uani 0.536(4) 1 d . . P A 1
C60A C 1.2800(4) 0.3557(4) 0.4651(3) 0.0458(17) Uani 0.536(4) 1 d . . P A 1
C66A C 0.7769(6) 0.3077(4) 0.6725(3) 0.0583(15) Uani 0.670(12) 1 d . U P B 1
H66A H 0.7422 0.3438 0.6610 0.070 Uiso 0.670(12) 1 calc R . P B 1
C61A C 0.7993(7) 0.2567(5) 0.6381(2) 0.0629(16) Uani 0.670(12) 1 d G U P B 1
C62A C 0.8511(5) 0.2027(4) 0.6552(3) 0.0682(18) Uani 0.670(12) 1 d G U P B 1
H62A H 0.8661 0.1685 0.6322 0.082 Uiso 0.670(12) 1 calc R . P B 1
C63A C 0.8806(4) 0.1997(3) 0.7068(3) 0.0663(18) Uani 0.670(12) 1 d G U P B 1
H63A H 0.9153 0.1636 0.7183 0.080 Uiso 0.670(12) 1 calc R . P B 1
C64A C 0.8582(5) 0.2507(3) 0.7412(2) 0.069(2) Uani 0.670(12) 1 d G U P B 1
H64A H 0.8780 0.2487 0.7757 0.083 Uiso 0.670(12) 1 calc R . P B 1
C65A C 0.8064(5) 0.3047(3) 0.7241(3) 0.0626(17) Uani 0.670(12) 1 d G U P B 1
H65A H 0.7914 0.3389 0.7471 0.075 Uiso 0.670(12) 1 calc R . P B 1
C67A C 0.3976(4) 0.0986(3) 0.6239(2) 0.0755(18) Uani 0.717(6) 1 d . U P C 1
C68A C 0.4715(4) 0.0852(4) 0.5940(3) 0.0753(19) Uani 0.717(6) 1 d G U P C 1
H68A H 0.5139 0.0541 0.6055 0.090 Uiso 0.717(6) 1 calc R . P C 1
C69A C 0.4819(4) 0.1184(5) 0.5469(2) 0.0738(19) Uani 0.717(6) 1 d G U P C 1
H69A H 0.5314 0.1095 0.5269 0.089 Uiso 0.717(6) 1 calc R . P C 1
C70A C 0.4185(4) 0.1649(5) 0.5297(2) 0.0719(18) Uani 0.717(6) 1 d G U P C 1
H70A H 0.4256 0.1870 0.4982 0.086 Uiso 0.717(6) 1 calc R . P C 1
C71A C 0.3447(4) 0.1782(3) 0.5596(2) 0.0673(18) Uani 0.717(6) 1 d G U P C 1
H71A H 0.3022 0.2093 0.5481 0.081 Uiso 0.717(6) 1 calc R . P C 1
C72A C 0.3342(3) 0.1450(3) 0.6067(2) 0.0688(18) Uani 0.717(6) 1 d G U P C 1
H72A H 0.2847 0.1539 0.6267 0.083 Uiso 0.717(6) 1 calc R . P C 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
Pd1A P1A 2.3543(8) . ?
Pd1A P2A 2.4003(8) . ?
Pd1A P3A 2.3712(8) . ?
Pd1A P4A 2.3680(9) . ?
P1A P2A 2.1340(12) . ?
P1A C1A 1.838(4) . ?
P2A C12A 1.857(3) . ?
P3A C23A 1.819(4) . ?
P3A C29A 1.826(3) . ?
P3A C35A 1.834(4) . ?
P4A C41A 1.838(3) . ?
P4A C47A 1.836(4) . ?
P4A C53A 1.837(4) . ?
N1A C1A 1.358(5) . ?
N1A C2A 1.382(5) . ?
N1A C4A 1.491(6) . ?
N2A C1A 1.367(5) . ?
N2A C3A 1.386(5) . ?
N2A C9A 1.474(5) . ?
N3A C12A 1.355(4) . ?
N3A C13A 1.386(5) . ?
N3A C15A 1.492(4) . ?
N4A C12A 1.352(4) . ?
N4A C14A 1.395(5) . ?
N4A C20A 1.484(4) . ?
C2A C3A 1.348(7) . ?
C2A C7A 1.495(5) . ?
C3A C8A 1.503(6) . ?
C4A H4A 0.9800 . ?
C4A C5A 1.510(6) . ?
C4A C6A 1.519(6) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9A 0.9800 . ?
C9A C10A 1.522(5) . ?
C9A C11A 1.520(5) . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C13A C14A 1.353(6) . ?
C13A C18A 1.499(5) . ?
C14A C19A 1.496(5) . ?
C15A H15A 0.9800 . ?
C15A C16A 1.521(5) . ?
C15A C17A 1.522(5) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A H20A 0.9800 . ?
C20A C21A 1.518(6) . ?
C20A C22A 1.518(6) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A C24A 1.390(5) . ?
C23A C28A 1.397(5) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.378(5) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.386(7) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.381(7) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.383(6) . ?
C28A H28A 0.9300 . ?
C29A C30A 1.382(5) . ?
C29A C34A 1.399(5) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.388(5) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.380(6) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.380(6) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.387(5) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.392(5) . ?
C35A C40A 1.395(5) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.390(5) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.378(6) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.379(6) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.396(6) . ?
C40A H40A 0.9300 . ?
C41A C42A 1.395(5) . ?
C41A C46A 1.390(5) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.393(5) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.372(7) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.385(6) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.392(5) . ?
C46A H46A 0.9300 . ?
C47A C48A 1.372(6) . ?
C47A C52A 1.392(6) . ?
C48A H48A 0.9300 . ?
C48A C49A 1.397(6) . ?
C49A H49A 0.9300 . ?
C49A C50A 1.373(7) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.376(7) . ?
C51A H51A 0.9300 . ?
C51A C52A 1.382(7) . ?
C52A H52A 0.9300 . ?
C53A C54A 1.386(5) . ?
C53A C58A 1.391(5) . ?
C54A H54A 0.9300 . ?
C54A C55A 1.388(5) . ?
C55A H55A 0.9300 . ?
C55A C56A 1.377(6) . ?
C56A H56A 0.9300 . ?
C56A C57A 1.378(6) . ?
C57A H57A 0.9300 . ?
C57A C58A 1.391(6) . ?
C58A H58A 0.9300 . ?
S1A O1A 1.422(4) . ?
S1A O2A 1.446(4) . ?
S1A O3A 1.421(4) . ?
S1A C59A 1.813(4) . ?
F1A C59A 1.316(5) . ?
F2A C59A 1.335(5) . ?
F3A C59A 1.318(5) . ?
S2A O4A 1.509(3) . ?
S2A O5A 1.451(3) . ?
S2A O6A 1.428(17) . ?
S2A C60A 1.817(8) . ?
S2B O4A 1.416(4) . ?
S2B O5A 1.545(4) . ?
S2B O6B 1.434(13) . ?
S2B C60B 1.823(9) . ?
F4B C60B 1.342(12) . ?
F5B C60B 1.330(18) . ?
F6B C60B 1.342(12) . ?
F3 C60A 1.328(9) . ?
F4A C60A 1.313(10) . ?
F5 C60A 1.357(12) . ?
F7A C61A 1.420(15) . ?
F7B C61B 1.15(3) . ?
C62B H62B 0.9300 . ?
C62B C63B 1.3900 . ?
C62B C61B 1.3900 . ?
C63B H63B 0.9300 . ?
C63B C64B 1.3900 . ?
C64B H64B 0.9300 . ?
C64B C65B 1.3900 . ?
C65B H65B 0.9300 . ?
C65B C66B 1.3900 . ?
C66B H66B 0.9300 . ?
C66B C61B 1.3900 . ?
F8A C67A 1.259(7) . ?
F8B C67B 1.28(2) . ?
C71B H71B 0.9300 . ?
C71B C70B 1.3900 . ?
C71B C72B 1.3900 . ?
C70B H70B 0.9300 . ?
C70B C69B 1.3900 . ?
C69B H69B 0.9300 . ?
C69B C68B 1.3900 . ?
C68B H68B 0.9300 . ?
C68B C67B 1.3900 . ?
C67B C72B 1.3900 . ?
C72B H72B 0.9300 . ?
F9A C76B 1.223(5) . ?
F9B C73B 1.192(10) . ?
C76B H76B 0.9300 . ?
C76B C77B 1.3900 . ?
C76B C75B 1.3900 . ?
C77B H77B 0.9300 . ?
C77B C78B 1.3900 . ?
C78B H78B 0.9300 . ?
C78B C73B 1.3900 . ?
C73B H73B 0.9300 . ?
C73B C74B 1.3900 . ?
C74B H74B 0.9300 . ?
C74B C75B 1.3900 . ?
C75B H75B 0.9300 . ?
C66A H66A 0.9300 . ?
C66A C61A 1.3900 . ?
C66A C65A 1.3900 . ?
C61A C62A 1.3900 . ?
C62A H62A 0.9300 . ?
C62A C63A 1.3900 . ?
C63A H63A 0.9300 . ?
C63A C64A 1.3900 . ?
C64A H64A 0.9300 . ?
C64A C65A 1.3900 . ?
C65A H65A 0.9300 . ?
C67A C68A 1.3900 . ?
C67A C72A 1.3900 . ?
C68A H68A 0.9300 . ?
C68A C69A 1.3900 . ?
C69A H69A 0.9300 . ?
C69A C70A 1.3900 . ?
C70A H70A 0.9300 . ?
C70A C71A 1.3900 . ?
C71A H71A 0.9300 . ?
C71A C72A 1.3900 . ?
C72A H72A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1A Pd1A P2A 53.33(3) . . ?
P1A Pd1A P3A 150.76(3) . . ?
P1A Pd1A P4A 102.25(3) . . ?
P3A Pd1A P2A 98.64(3) . . ?
P4A Pd1A P2A 155.56(3) . . ?
P4A Pd1A P3A 105.65(3) . . ?
P2A P1A Pd1A 64.44(3) . . ?
C1A P1A Pd1A 107.56(11) . . ?
C1A P1A P2A 107.23(13) . . ?
P1A P2A Pd1A 62.23(3) . . ?
C12A P2A Pd1A 109.33(11) . . ?
C12A P2A P1A 93.69(12) . . ?
C23A P3A Pd1A 112.25(12) . . ?
C23A P3A C29A 103.30(16) . . ?
C23A P3A C35A 103.66(17) . . ?
C29A P3A Pd1A 120.47(12) . . ?
C29A P3A C35A 104.65(16) . . ?
C35A P3A Pd1A 110.91(10) . . ?
C41A P4A Pd1A 116.34(12) . . ?
C47A P4A Pd1A 113.95(12) . . ?
C47A P4A C41A 100.08(16) . . ?
C47A P4A C53A 101.78(18) . . ?
C53A P4A Pd1A 117.58(12) . . ?
C53A P4A C41A 104.72(16) . . ?
C1A N1A C2A 109.1(3) . . ?
C1A N1A C4A 123.7(3) . . ?
C2A N1A C4A 127.3(3) . . ?
C1A N2A C3A 108.6(3) . . ?
C1A N2A C9A 124.9(3) . . ?
C3A N2A C9A 126.5(3) . . ?
C12A N3A C13A 109.4(3) . . ?
C12A N3A C15A 124.1(3) . . ?
C13A N3A C15A 126.5(3) . . ?
C12A N4A C14A 108.9(3) . . ?
C12A N4A C20A 124.8(3) . . ?
C14A N4A C20A 126.3(3) . . ?
N1A C1A P1A 118.2(3) . . ?
N1A C1A N2A 106.9(3) . . ?
N2A C1A P1A 134.9(3) . . ?
N1A C2A C7A 125.3(4) . . ?
C3A C2A N1A 107.7(3) . . ?
C3A C2A C7A 126.9(4) . . ?
N2A C3A C8A 125.9(4) . . ?
C2A C3A N2A 107.6(4) . . ?
C2A C3A C8A 126.4(4) . . ?
N1A C4A H4A 106.1 . . ?
N1A C4A C5A 112.6(4) . . ?
N1A C4A C6A 111.3(4) . . ?
C5A C4A H4A 106.1 . . ?
C5A C4A C6A 114.1(4) . . ?
C6A C4A H4A 106.1 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4A C6A H6AA 109.5 . . ?
C4A C6A H6AB 109.5 . . ?
C4A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N2A C9A H9A 107.1 . . ?
N2A C9A C10A 110.6(3) . . ?
N2A C9A C11A 112.4(3) . . ?
C10A C9A H9A 107.1 . . ?
C11A C9A H9A 107.1 . . ?
C11A C9A C10A 112.3(3) . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
C9A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N3A C12A P2A 122.0(2) . . ?
N4A C12A P2A 130.3(2) . . ?
N4A C12A N3A 107.1(3) . . ?
N3A C13A C18A 125.3(4) . . ?
C14A C13A N3A 107.1(3) . . ?
C14A C13A C18A 127.6(4) . . ?
N4A C14A C19A 124.8(3) . . ?
C13A C14A N4A 107.4(3) . . ?
C13A C14A C19A 127.8(4) . . ?
N3A C15A H15A 107.1 . . ?
N3A C15A C16A 111.0(3) . . ?
N3A C15A C17A 111.5(3) . . ?
C16A C15A H15A 107.1 . . ?
C16A C15A C17A 112.8(3) . . ?
C17A C15A H15A 107.1 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C14A C19A H19A 109.5 . . ?
C14A C19A H19B 109.5 . . ?
C14A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
N4A C20A H20A 106.8 . . ?
N4A C20A C21A 110.2(3) . . ?
N4A C20A C22A 112.5(3) . . ?
C21A C20A H20A 106.8 . . ?
C21A C20A C22A 113.3(3) . . ?
C22A C20A H20A 106.8 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C24A C23A P3A 117.7(3) . . ?
C24A C23A C28A 119.1(3) . . ?
C28A C23A P3A 123.2(3) . . ?
C23A C24A H24A 119.5 . . ?
C25A C24A C23A 120.9(4) . . ?
C25A C24A H24A 119.5 . . ?
C24A C25A H25A 120.0 . . ?
C24A C25A C26A 119.9(4) . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A H26A 120.3 . . ?
C27A C26A C25A 119.4(4) . . ?
C27A C26A H26A 120.3 . . ?
C26A C27A H27A 119.4 . . ?
C26A C27A C28A 121.2(4) . . ?
C28A C27A H27A 119.4 . . ?
C23A C28A H28A 120.3 . . ?
C27A C28A C23A 119.4(4) . . ?
C27A C28A H28A 120.3 . . ?
C30A C29A P3A 117.6(3) . . ?
C30A C29A C34A 119.9(3) . . ?
C34A C29A P3A 122.3(3) . . ?
C29A C30A H30A 120.0 . . ?
C29A C30A C31A 120.1(4) . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 120.1(4) . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 119.9 . . ?
C33A C32A C31A 120.1(4) . . ?
C33A C32A H32A 119.9 . . ?
C32A C33A H33A 119.8 . . ?
C32A C33A C34A 120.4(4) . . ?
C34A C33A H33A 119.8 . . ?
C29A C34A H34A 120.3 . . ?
C33A C34A C29A 119.4(4) . . ?
C33A C34A H34A 120.3 . . ?
C36A C35A P3A 118.9(3) . . ?
C36A C35A C40A 118.5(4) . . ?
C40A C35A P3A 122.4(3) . . ?
C35A C36A H36A 119.5 . . ?
C37A C36A C35A 121.0(4) . . ?
C37A C36A H36A 119.5 . . ?
C36A C37A H37A 120.1 . . ?
C38A C37A C36A 119.8(4) . . ?
C38A C37A H37A 120.1 . . ?
C37A C38A H38A 119.9 . . ?
C37A C38A C39A 120.3(4) . . ?
C39A C38A H38A 119.9 . . ?
C38A C39A H39A 120.0 . . ?
C38A C39A C40A 120.1(4) . . ?
C40A C39A H39A 120.0 . . ?
C35A C40A C39A 120.3(4) . . ?
C35A C40A H40A 119.8 . . ?
C39A C40A H40A 119.8 . . ?
C42A C41A P4A 119.4(3) . . ?
C46A C41A P4A 121.1(3) . . ?
C46A C41A C42A 119.4(3) . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A C41A 120.0(4) . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 119.7 . . ?
C44A C43A C42A 120.7(4) . . ?
C44A C43A H43A 119.7 . . ?
C43A C44A H44A 120.3 . . ?
C43A C44A C45A 119.3(3) . . ?
C45A C44A H44A 120.3 . . ?
C44A C45A H45A 119.5 . . ?
C44A C45A C46A 121.1(4) . . ?
C46A C45A H45A 119.5 . . ?
C41A C46A C45A 119.5(4) . . ?
C41A C46A H46A 120.2 . . ?
C45A C46A H46A 120.2 . . ?
C48A C47A P4A 121.8(3) . . ?
C48A C47A C52A 118.4(4) . . ?
C52A C47A P4A 119.6(3) . . ?
C47A C48A H48A 119.6 . . ?
C47A C48A C49A 120.8(4) . . ?
C49A C48A H48A 119.6 . . ?
C48A C49A H49A 119.9 . . ?
C50A C49A C48A 120.2(4) . . ?
C50A C49A H49A 119.9 . . ?
C49A C50A H50A 120.4 . . ?
C49A C50A C51A 119.3(4) . . ?
C51A C50A H50A 120.4 . . ?
C50A C51A H51A 119.7 . . ?
C50A C51A C52A 120.6(5) . . ?
C52A C51A H51A 119.7 . . ?
C47A C52A H52A 119.7 . . ?
C51A C52A C47A 120.6(4) . . ?
C51A C52A H52A 119.7 . . ?
C54A C53A P4A 117.4(3) . . ?
C54A C53A C58A 118.8(3) . . ?
C58A C53A P4A 123.6(3) . . ?
C53A C54A H54A 119.7 . . ?
C53A C54A C55A 120.6(3) . . ?
C55A C54A H54A 119.7 . . ?
C54A C55A H55A 119.9 . . ?
C56A C55A C54A 120.2(4) . . ?
C56A C55A H55A 119.9 . . ?
C55A C56A H56A 120.1 . . ?
C55A C56A C57A 119.8(4) . . ?
C57A C56A H56A 120.1 . . ?
C56A C57A H57A 119.9 . . ?
C56A C57A C58A 120.2(4) . . ?
C58A C57A H57A 119.9 . . ?
C53A C58A C57A 120.3(4) . . ?
C53A C58A H58A 119.8 . . ?
C57A C58A H58A 119.8 . . ?
O1A S1A O2A 111.1(3) . . ?
O1A S1A C59A 102.7(2) . . ?
O2A S1A C59A 102.2(2) . . ?
O3A S1A O1A 121.0(3) . . ?
O3A S1A O2A 113.3(3) . . ?
O3A S1A C59A 103.7(2) . . ?
F1A C59A S1A 112.0(3) . . ?
F1A C59A F2A 107.0(4) . . ?
F1A C59A F3A 108.1(4) . . ?
F2A C59A S1A 111.1(3) . . ?
F3A C59A S1A 112.5(3) . . ?
F3A C59A F2A 105.8(4) . . ?
O4A S2A C60A 101.2(3) . . ?
O5A S2A O4A 109.1(2) . . ?
O5A S2A C60A 98.7(3) . . ?
O6A S2A O4A 117.9(8) . . ?
O6A S2A O5A 122.5(8) . . ?
O6A S2A C60A 102.5(6) . . ?
O4A S2B O5A 109.0(2) . . ?
O4A S2B O6B 120.2(5) . . ?
O4A S2B C60B 99.7(3) . . ?
O5A S2B C60B 96.9(4) . . ?
O6B S2B O5A 121.9(6) . . ?
O6B S2B C60B 103.1(5) . . ?
F4B C60B S2B 110.2(7) . . ?
F5B C60B S2B 111.4(7) . . ?
F5B C60B F4B 108.5(11) . . ?
F5B C60B F6B 107.6(10) . . ?
F6B C60B S2B 110.6(7) . . ?
F6B C60B F4B 108.5(8) . . ?
C63B C62B H62B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C65B C64B C63B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C64B C65B C66B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C61B C66B C65B 120.0 . . ?
C61B C66B H66B 120.0 . . ?
F7B C61B C62B 131(2) . . ?
F7B C61B C66B 106(2) . . ?
C66B C61B C62B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C70B C71B C72B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C69B C70B C71B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C68B C69B C70B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C69B C68B C67B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
F8B C67B C68B 141.1(17) . . ?
F8B C67B C72B 98.8(17) . . ?
C72B C67B C68B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C67B C72B C71B 120.0 . . ?
C67B C72B H72B 120.0 . . ?
F9A C76B C77B 122.4(4) . . ?
F9A C76B C75B 117.6(4) . . ?
C77B C76B H76B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C76B C77B H77B 120.0 . . ?
C78B C77B C76B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
C77B C78B C73B 120.0 . . ?
C73B C78B H78B 120.0 . . ?
F9B C73B C78B 134.2(11) . . ?
F9B C73B C74B 104.4(11) . . ?
C78B C73B H73B 120.0 . . ?
C78B C73B C74B 120.0 . . ?
C74B C73B H73B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C75B C74B C73B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C74B C75B C76B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
F3 C60A S2A 112.4(5) . . ?
F3 C60A F5 107.2(8) . . ?
F4A C60A S2A 111.4(6) . . ?
F4A C60A F3 107.8(7) . . ?
F4A C60A F5 106.3(7) . . ?
F5 C60A S2A 111.5(6) . . ?
C61A C66A H66A 120.0 . . ?
C61A C66A C65A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A C61A F7A 113.4(10) . . ?
C62A C61A F7A 125.7(10) . . ?
C62A C61A C66A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
F8A C67A C68A 114.6(6) . . ?
F8A C67A C72A 125.4(6) . . ?
C68A C67A C72A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C67A C72A H72A 120.0 . . ?
C71A C72A C67A 120.0 . . ?
C71A C72A H72A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1A P1A C1A N1A -136.4(2) . . . . ?
Pd1A P1A C1A N2A 42.9(4) . . . . ?
Pd1A P2A C12A N3A 144.3(3) . . . . ?
Pd1A P2A C12A N4A -45.6(4) . . . . ?
Pd1A P3A C23A C24A -28.2(3) . . . . ?
Pd1A P3A C23A C28A 151.4(3) . . . . ?
Pd1A P3A C29A C30A -33.3(3) . . . . ?
Pd1A P3A C29A C34A 152.1(3) . . . . ?
Pd1A P3A C35A C36A -75.9(3) . . . . ?
Pd1A P3A C35A C40A 98.0(3) . . . . ?
Pd1A P4A C41A C42A -93.6(3) . . . . ?
Pd1A P4A C41A C46A 82.9(3) . . . . ?
Pd1A P4A C47A C48A 10.7(3) . . . . ?
Pd1A P4A C47A C52A -173.9(3) . . . . ?
Pd1A P4A C53A C54A 34.1(4) . . . . ?
Pd1A P4A C53A C58A -151.5(3) . . . . ?
P1A P2A C12A N3A 82.4(3) . . . . ?
P1A P2A C12A N4A -107.4(3) . . . . ?
P2A P1A C1A N1A 155.7(2) . . . . ?
P2A P1A C1A N2A -25.1(4) . . . . ?
P3A C23A C24A C25A -179.6(3) . . . . ?
P3A C23A C28A C27A -179.0(3) . . . . ?
P3A C29A C30A C31A -174.0(3) . . . . ?
P3A C29A C34A C33A 173.3(3) . . . . ?
P3A C35A C36A C37A 175.1(3) . . . . ?
P3A C35A C40A C39A -173.9(3) . . . . ?
P4A C41A C42A C43A 177.4(3) . . . . ?
P4A C41A C46A C45A -177.6(3) . . . . ?
P4A C47A C48A C49A 176.4(3) . . . . ?
P4A C47A C52A C51A -175.5(4) . . . . ?
P4A C53A C54A C55A 171.1(3) . . . . ?
P4A C53A C58A C57A -171.9(4) . . . . ?
N1A C2A C3A N2A -1.9(4) . . . . ?
N1A C2A C3A C8A 174.9(4) . . . . ?
N3A C13A C14A N4A 0.4(5) . . . . ?
N3A C13A C14A C19A -178.5(4) . . . . ?
C1A N1A C2A C3A 1.2(4) . . . . ?
C1A N1A C2A C7A -178.9(4) . . . . ?
C1A N1A C4A C5A -124.7(4) . . . . ?
C1A N1A C4A C6A 105.8(4) . . . . ?
C1A N2A C3A C2A 1.9(4) . . . . ?
C1A N2A C3A C8A -174.9(4) . . . . ?
C1A N2A C9A C10A 100.6(4) . . . . ?
C1A N2A C9A C11A -133.1(3) . . . . ?
C2A N1A C1A P1A 179.5(2) . . . . ?
C2A N1A C1A N2A 0.1(4) . . . . ?
C2A N1A C4A C5A 54.6(6) . . . . ?
C2A N1A C4A C6A -75.0(5) . . . . ?
C3A N2A C1A P1A 179.4(3) . . . . ?
C3A N2A C1A N1A -1.2(4) . . . . ?
C3A N2A C9A C10A -79.6(4) . . . . ?
C3A N2A C9A C11A 46.7(5) . . . . ?
C4A N1A C1A P1A -1.1(5) . . . . ?
C4A N1A C1A N2A 179.4(3) . . . . ?
C4A N1A C2A C3A -178.2(4) . . . . ?
C4A N1A C2A C7A 1.8(6) . . . . ?
C7A C2A C3A N2A 178.1(4) . . . . ?
C7A C2A C3A C8A -5.1(7) . . . . ?
C9A N2A C1A P1A -0.7(5) . . . . ?
C9A N2A C1A N1A 178.6(3) . . . . ?
C9A N2A C3A C2A -177.9(3) . . . . ?
C9A N2A C3A C8A 5.3(6) . . . . ?
C12A N3A C13A C14A -0.1(5) . . . . ?
C12A N3A C13A C18A -177.5(4) . . . . ?
C12A N3A C15A C16A -106.4(4) . . . . ?
C12A N3A C15A C17A 126.9(4) . . . . ?
C12A N4A C14A C13A -0.6(5) . . . . ?
C12A N4A C14A C19A 178.4(4) . . . . ?
C12A N4A C20A C21A 106.7(4) . . . . ?
C12A N4A C20A C22A -125.8(4) . . . . ?
C13A N3A C12A P2A 172.0(3) . . . . ?
C13A N3A C12A N4A -0.2(4) . . . . ?
C13A N3A C15A C16A 72.7(5) . . . . ?
C13A N3A C15A C17A -54.0(5) . . . . ?
C14A N4A C12A P2A -170.8(3) . . . . ?
C14A N4A C12A N3A 0.5(4) . . . . ?
C14A N4A C20A C21A -70.5(5) . . . . ?
C14A N4A C20A C22A 57.0(5) . . . . ?
C15A N3A C12A P2A -8.8(5) . . . . ?
C15A N3A C12A N4A 179.0(3) . . . . ?
C15A N3A C13A C14A -179.3(4) . . . . ?
C15A N3A C13A C18A 3.3(6) . . . . ?
C18A C13A C14A N4A 177.7(4) . . . . ?
C18A C13A C14A C19A -1.2(8) . . . . ?
C20A N4A C12A P2A 11.5(6) . . . . ?
C20A N4A C12A N3A -177.2(3) . . . . ?
C20A N4A C14A C13A 177.0(4) . . . . ?
C20A N4A C14A C19A -4.0(7) . . . . ?
C23A P3A C29A C30A 93.0(3) . . . . ?
C23A P3A C29A C34A -81.7(3) . . . . ?
C23A P3A C35A C36A 163.4(3) . . . . ?
C23A P3A C35A C40A -22.6(3) . . . . ?
C23A C24A C25A C26A -1.2(7) . . . . ?
C24A C23A C28A C27A 0.5(6) . . . . ?
C24A C25A C26A C27A 0.1(7) . . . . ?
C25A C26A C27A C28A 1.2(7) . . . . ?
C26A C27A C28A C23A -1.5(7) . . . . ?
C28A C23A C24A C25A 0.9(6) . . . . ?
C29A P3A C23A C24A -159.4(3) . . . . ?
C29A P3A C23A C28A 20.1(4) . . . . ?
C29A P3A C35A C36A 55.5(3) . . . . ?
C29A P3A C35A C40A -130.6(3) . . . . ?
C29A C30A C31A C32A -0.4(7) . . . . ?
C30A C29A C34A C33A -1.2(6) . . . . ?
C30A C31A C32A C33A 0.4(8) . . . . ?
C31A C32A C33A C34A -0.8(7) . . . . ?
C32A C33A C34A C29A 1.2(6) . . . . ?
C34A C29A C30A C31A 0.8(6) . . . . ?
C35A P3A C23A C24A 91.6(3) . . . . ?
C35A P3A C23A C28A -88.9(4) . . . . ?
C35A P3A C29A C30A -158.8(3) . . . . ?
C35A P3A C29A C34A 26.5(3) . . . . ?
C35A C36A C37A C38A -1.2(6) . . . . ?
C36A C35A C40A C39A 0.0(5) . . . . ?
C36A C37A C38A C39A 0.3(6) . . . . ?
C37A C38A C39A C40A 0.7(6) . . . . ?
C38A C39A C40A C35A -0.9(6) . . . . ?
C40A C35A C36A C37A 1.0(5) . . . . ?
C41A P4A C47A C48A -114.1(3) . . . . ?
C41A P4A C47A C52A 61.2(4) . . . . ?
C41A P4A C53A C54A 165.0(3) . . . . ?
C41A P4A C53A C58A -20.6(4) . . . . ?
C41A C42A C43A C44A 0.4(6) . . . . ?
C42A C41A C46A C45A -1.1(6) . . . . ?
C42A C43A C44A C45A -1.3(7) . . . . ?
C43A C44A C45A C46A 1.1(7) . . . . ?
C44A C45A C46A C41A 0.1(6) . . . . ?
C46A C41A C42A C43A 0.8(6) . . . . ?
C47A P4A C41A C42A 29.6(3) . . . . ?
C47A P4A C41A C46A -153.9(3) . . . . ?
C47A P4A C53A C54A -91.1(3) . . . . ?
C47A P4A C53A C58A 83.3(4) . . . . ?
C47A C48A C49A C50A -0.6(6) . . . . ?
C48A C47A C52A C51A 0.0(6) . . . . ?
C48A C49A C50A C51A -0.8(7) . . . . ?
C49A C50A C51A C52A 1.7(7) . . . . ?
C50A C51A C52A C47A -1.4(7) . . . . ?
C52A C47A C48A C49A 0.9(6) . . . . ?
C53A P4A C41A C42A 134.8(3) . . . . ?
C53A P4A C41A C46A -48.7(3) . . . . ?
C53A P4A C47A C48A 138.4(3) . . . . ?
C53A P4A C47A C52A -46.3(4) . . . . ?
C53A C54A C55A C56A 1.6(7) . . . . ?
C54A C53A C58A C57A 2.4(7) . . . . ?
C54A C55A C56A C57A 1.6(8) . . . . ?
C55A C56A C57A C58A -2.8(9) . . . . ?
C56A C57A C58A C53A 0.8(8) . . . . ?
C58A C53A C54A C55A -3.6(7) . . . . ?
O1A S1A C59A F1A 175.0(4) . . . . ?
O1A S1A C59A F2A -65.4(4) . . . . ?
O1A S1A C59A F3A 53.0(4) . . . . ?
O2A S1A C59A F1A 59.8(4) . . . . ?
O2A S1A C59A F2A 179.3(3) . . . . ?
O2A S1A C59A F3A -62.3(4) . . . . ?
O3A S1A C59A F1A -58.2(4) . . . . ?
O3A S1A C59A F2A 61.3(4) . . . . ?
O3A S1A C59A F3A 179.7(4) . . . . ?
O4A S2A C60A F3 -64.1(6) . . . . ?
O4A S2A C60A F4A 174.8(5) . . . . ?
O4A S2A C60A F5 56.2(6) . . . . ?
O4A S2B C60B F4B -171.8(6) . . . . ?
O4A S2B C60B F5B -51.3(11) . . . . ?
O4A S2B C60B F6B 68.3(7) . . . . ?
O5A S2A C60A F3 -175.8(6) . . . . ?
O5A S2A C60A F4A 63.1(6) . . . . ?
O5A S2A C60A F5 -55.4(7) . . . . ?
O5A S2B C60B F4B -61.1(7) . . . . ?
O5A S2B C60B F5B 59.3(11) . . . . ?
O5A S2B C60B F6B 178.9(6) . . . . ?
O6B S2B C60B F4B 63.9(9) . . . . ?
O6B S2B C60B F5B -175.6(11) . . . . ?
O6B S2B C60B F6B -56.0(9) . . . . ?
F7A C61A C62A C63A -168.8(12) . . . . ?
C62B C63B C64B C65B 0.0 . . . . ?
C63B C62B C61B F7B -158(3) . . . . ?
C63B C62B C61B C66B 0.0 . . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
C64B C65B C66B C61B 0.0 . . . . ?
C65B C66B C61B F7B 163(2) . . . . ?
C65B C66B C61B C62B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
F8A C67A C68A C69A 178.2(7) . . . . ?
F8A C67A C72A C71A -178.0(7) . . . . ?
F8B C67B C72B C71B 177.0(19) . . . . ?
C71B C70B C69B C68B 0.0 . . . . ?
C70B C71B C72B C67B 0.0 . . . . ?
C70B C69B C68B C67B 0.0 . . . . ?
C69B C68B C67B F8B -175(3) . . . . ?
C69B C68B C67B C72B 0.0 . . . . ?
C68B C67B C72B C71B 0.0 . . . . ?
C72B C71B C70B C69B 0.0 . . . . ?
F9A C76B C77B C78B 178.5(4) . . . . ?
F9A C76B C75B C74B -178.6(4) . . . . ?
F9B C73B C74B C75B -168.2(9) . . . . ?
C76B C77B C78B C73B 0.0 . . . . ?
C77B C76B C75B C74B 0.0 . . . . ?
C77B C78B C73B F9B 164.0(12) . . . . ?
C77B C78B C73B C74B 0.0 . . . . ?
C78B C73B C74B C75B 0.0 . . . . ?
C73B C74B C75B C76B 0.0 . . . . ?
C75B C76B C77B C78B 0.0 . . . . ?
O6A S2A C60A F3 58.1(10) . . . . ?
O6A S2A C60A F4A -63.0(10) . . . . ?
O6A S2A C60A F5 178.4(10) . . . . ?
C66A C61A C62A C63A 0.0 . . . . ?
C61A C66A C65A C64A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C65A C66A C61A F7A 170.1(11) . . . . ?
C65A C66A C61A C62A 0.0 . . . . ?
C67A C68A C69A C70A 0.0 . . . . ?
C68A C67A C72A C71A 0.0 . . . . ?
C68A C69A C70A C71A 0.0 . . . . ?
C69A C70A C71A C72A 0.0 . . . . ?
C70A C71A C72A C67A 0.0 . . . . ?
C72A C67A C68A C69A 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.059
_oxdiff_exptl_absorpt_empirical_full_min 0.689
####################################################################### 
# 
# 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_15OTf3
_database_code_depnum_ccdc_archive 'CCDC 1904570'
loop_
_audit_author_name
_audit_author_address
'Felix Hennersdorf'
;TU Dersden
Germany
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_15OTf3              
;
PROBLEM: Check Calcd Resid. Dens.  0.81A   From Au1            -3.75 eA-3
RESPONSE: This is an artefact due to the highly absorbing gold atom.
;
# Added during the CSD deposition process: Saturday 06 April 2019 04:53 PM
# end Validation Reply Form

_audit_creation_date             2019-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C44 H80 Au Cl2 N8 P4, 2.5(C H2 Cl2), 3(C F3 O3 S)'
_chemical_formula_sum            'C49.50 H85 Au Cl7 F9 N8 O9 P4 S3'
_chemical_formula_weight         1772.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         C49.5H82AuCl7F9N8O9P4S3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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'

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

_cell_length_a                   30.6491(6)
_cell_length_b                   11.9065(2)
_cell_length_c                   20.2311(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.738(2)
_cell_angle_gamma                90
_cell_volume                     7379.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34349
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.4850
_cell_measurement_theta_min      2.8750
_shelx_estimated_absorpt_T_max   0.630
_shelx_estimated_absorpt_T_min   0.147
_exptl_absorpt_coefficient_mu    8.354
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.140
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3588
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0349
1 0 0 0.0259
0 0 -1 0.0961
0 0 1 0.0961
2 -7 6 0.1440
2 -7 -6 0.1516
-4 6 -7 0.1042

_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.061
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0008 -0.0026 0.0033 0.0171 0.0353 -0.0316
1.0008 0.0026 -0.0033 -0.0171 -0.0353 0.0316
-0.0131 0.0029 -0.9987 0.0182 -0.0520 -0.0525
0.0131 -0.0029 0.9987 -0.0182 0.0520 0.0525
2.2565 -7.0473 5.8892 -0.9746 0.3147 0.0148
2.0994 -7.0131 -6.0954 -0.7557 -0.3096 -0.6149
-4.2461 6.0398 -6.8951 0.9083 -0.2857 -0.1823

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            79611
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.531
_diffrn_reflns_theta_min         2.885
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  70.00   0.50    1.00    --   42.50  57.00 -90.00  108
  2  ω     94.00 124.00   0.50    5.00    --  111.00 -45.00-150.00   60
  3  ω    103.00 129.00   0.50    5.00    --  111.00 -45.00-180.00   52
  4  ω     81.00 107.00   0.50    5.00    --  111.00 -94.00-150.00   52
  5  ω     85.00 111.00   0.50    5.00    --  111.00-125.00-150.00   52
  6  ω     76.00 121.00   0.50    5.00    --  111.00-125.00-120.00   90
  7  ω     95.00 121.00   0.50    5.00    --  111.00-125.00 -30.00   52
  8  ω    104.00 130.00   0.50    5.00    --  111.00 -77.00 -30.00   52
  9  ω     97.00 153.00   0.50    5.00    --  111.00 -15.00   0.00  112
 10  ω    153.00 178.00   0.50    5.00    --  111.00  15.00  30.00   50
 11  ω    118.00 178.00   0.50    5.00    --  111.00  45.00  90.00  120
 12  ω    138.00 164.00   0.50    5.00    --  111.00 125.00 150.00   52
 13  ω     89.00 115.00   0.50    5.00    --  111.00  45.00  90.00   52
 14  ω     83.00 119.00   0.50    5.00    --  111.00  68.00 129.00   72
 15  ω     72.00 127.00   0.50    5.00    --  111.00  15.00  30.00  110
 16  ω     73.00 100.00   0.50    5.00    --  111.00 -77.00 -90.00   54
 17  ω     69.00 109.00   0.50    5.00    --  111.00 -94.00   0.00   80
 18  ω     81.00 106.00   0.50    5.00    --  111.00 -94.00 120.00   50
 19  ω     90.00 121.00   0.50    5.00    --  111.00-125.00 150.00   62
 20  ω     59.00  86.00   0.50    5.00    --  111.00-125.00 150.00   54
 21  ω     47.00 138.00   0.50    5.00    --  111.00 -61.00  60.00  182
 22  ω     48.00  73.00   0.50    5.00    --  111.00-125.00 -30.00   50
 23  ω     41.00  71.00   0.50    5.00    --  111.00 -77.00 -90.00   60
 24  ω     37.00 141.00   0.50    5.00    --  111.00 -77.00-150.00  208
 25  ω     92.00 122.00   0.50    5.00    --  111.00  45.00-180.00   60
 26  ω    142.00 177.00   0.50    5.00    --  111.00  45.00-180.00   70
 27  ω     48.00 112.00   0.50    5.00    --  111.00-125.00  30.00  128
 28  ω     40.00  66.00   0.50    1.00    --   42.50 -57.00 120.00   52
 29  ω     40.00 121.00   0.50    5.00    --  111.00-125.00  60.00  162
 30  ω     38.00  63.00   0.50    5.00    --  111.00 -94.00 120.00   50
 31  ω     34.00 102.00   0.50    5.00    --  111.00 -94.00  60.00  136
 32  ω     35.00  75.00   0.50    5.00    --  111.00 -15.00   0.00   80
 33  ω     31.00 154.00   0.50    5.00    --  111.00 -15.00 120.00  246
 34  ω     43.00  73.00   0.50    5.00    --  111.00 -45.00-150.00   60
 35  ω     46.00  87.00   0.50    5.00    --  111.00 -45.00-180.00   82
 36  ω     38.00  63.00   0.50    5.00    --  111.00 -94.00-150.00   50
 37  ω    -93.00 -39.00   0.50    1.00    --  -38.50 -38.00 -90.00  108
 38  ω   -101.00 -16.00   0.50    1.00    --  -38.50 -38.00 -30.00  170
 39  ω    -80.00  -4.00   0.50    1.00    --  -38.50 125.00  90.00  152
 40  ω    -94.00 -53.00   0.50    1.00    --  -38.50 125.00 -30.00   82
 41  ω   -104.00 -54.00   0.50    1.00    --  -38.50 -38.00  60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0174504000
_diffrn_orient_matrix_UB_12      0.1179123000
_diffrn_orient_matrix_UB_13      -0.0176968000
_diffrn_orient_matrix_UB_21      -0.0350603000
_diffrn_orient_matrix_UB_22      -0.0119989000
_diffrn_orient_matrix_UB_23      0.0525184000
_diffrn_orient_matrix_UB_31      0.0315750000
_diffrn_orient_matrix_UB_32      0.0516958000
_diffrn_orient_matrix_UB_33      0.0522768000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13873
_reflns_number_total             15093
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.756
_refine_diff_density_min         -4.385
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         15093
_refine_ls_number_restraints     684
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1199P)²+8.7161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
S3 \\sim F7 \\sim F8 \\sim F9 \\sim O7 \\sim O8 \\sim O9 \\sim C47: within 3A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl7 \\sim Cl8 \\sim C51: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C48B \\sim S4B \\sim O10B \\sim O11B \\sim O12B \\sim F10B \\sim F11B \\sim
F12B \\sim F10A \\sim S4A \\sim O10A \\sim O11A \\sim O12A \\sim C48A \\sim
F11A \\sim F12A: within 2.5A with sigma of 0.01 and sigma for terminal atoms of
0.02
3. Same fragment restrains
{Cl8, Cl7, C51} sigma for 1-2: 0.02, 1-3: 0.02
as
{Cl3, Cl4, C49}
{S4A, F11A, F12A, F10A, O10A, O11A, O12A, C48A} sigma for 1-2: 0.02, 1-3: 0.02
{S4B, F12B, F10B, F11B, O10B, O12B, O11B, C48B} sigma for 1-2: 0.02, 1-3: 0.02
{S4A, F12A, F10A, F11A, O10A, O12A, O11A, C48A} sigma for 1-2: 0.02, 1-3: 0.02
as
{S2, F4, F5, F6, O4, O5, O6, C46}
4. Others
 Sof(S4B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=Sof(O10B)=Sof(O11B)=Sof(O12B)=
 Sof(C48B)=0.5*(1-FVAR(2))
 Sof(S4A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=
 Sof(C48A)=0.5*FVAR(2)
 Fixed Sof: Cl7(0.5) Cl8(0.5) C51(0.5) H51A(0.5) H51B(0.5) S3(0.5) F7(0.5)
 F8(0.5) F9(0.5) O7(0.5) O8(0.5) O9(0.5) C47(0.5)
5.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C17(H17), C20(H20), C28(H28), C31(H31), C39(H39), C42(H42)
5.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.77292(2) 0.69984(2) 0.71062(2) 0.02104(9) Uani 1 1 d . . . . .
Cl1 Cl 0.72972(3) 0.86368(9) 0.71218(6) 0.0307(2) Uani 1 1 d . . . . .
Cl2 Cl 0.82057(4) 0.76147(10) 0.79659(6) 0.0358(3) Uani 1 1 d . . . . .
P1 P 0.72956(3) 0.64819(8) 0.62060(5) 0.0203(2) Uani 1 1 d . . . . .
P2 P 0.73126(3) 0.46085(8) 0.61310(5) 0.01752(19) Uani 1 1 d . . . . .
P3 P 0.80393(3) 0.45532(8) 0.61076(5) 0.0197(2) Uani 1 1 d . . . . .
P4 P 0.80910(3) 0.52959(8) 0.71279(6) 0.0214(2) Uani 1 1 d . . . . .
N1 N 0.65439(11) 0.6049(3) 0.70213(19) 0.0225(7) Uani 1 1 d . . . . .
N2 N 0.64284(13) 0.7157(3) 0.6171(2) 0.0278(8) Uani 1 1 d . . . . .
N3 N 0.67333(12) 0.3894(3) 0.51481(19) 0.0239(7) Uani 1 1 d . . . . .
N4 N 0.72265(12) 0.4951(3) 0.47007(19) 0.0240(7) Uani 1 1 d . . . . .
N5 N 0.80820(10) 0.2443(3) 0.68509(18) 0.0185(6) Uani 1 1 d . . . . .
N6 N 0.86024(11) 0.2737(3) 0.6158(2) 0.0229(7) Uani 1 1 d . . . . .
N7 N 0.89480(13) 0.5337(4) 0.7602(2) 0.0344(9) Uani 1 1 d . . . . .
N8 N 0.88874(12) 0.6352(3) 0.6699(2) 0.0290(8) Uani 1 1 d . . . . .
C1 C 0.67400(13) 0.6562(3) 0.6511(2) 0.0230(8) Uani 1 1 d . . . . .
C2 C 0.61082(14) 0.6333(4) 0.7004(3) 0.0285(9) Uani 1 1 d . . . . .
C3 C 0.60328(17) 0.7010(4) 0.6473(3) 0.0337(11) Uani 1 1 d . . . . .
C4 C 0.57761(15) 0.5908(5) 0.7464(3) 0.0380(11) Uani 1 1 d . . . . .
H4A H 0.573284 0.510128 0.739326 0.057 Uiso 1 1 calc GR . . . .
H4B H 0.549948 0.630379 0.738074 0.057 Uiso 1 1 calc GR . . . .
H4C H 0.587729 0.604028 0.792189 0.057 Uiso 1 1 calc GR . . . .
C5 C 0.56104(18) 0.7509(6) 0.6236(4) 0.0494(15) Uani 1 1 d . . . . .
H5A H 0.561189 0.831835 0.632531 0.074 Uiso 1 1 calc GR . . . .
H5B H 0.536976 0.715587 0.646662 0.074 Uiso 1 1 calc GR . . . .
H5C H 0.557181 0.738280 0.575877 0.074 Uiso 1 1 calc GR . . . .
C6 C 0.67859(13) 0.5440(4) 0.7565(2) 0.0239(8) Uani 1 1 d . . . . .
H6 H 0.709176 0.533904 0.741691 0.029 Uiso 1 1 calc R . . . .
C7 C 0.68134(17) 0.6157(5) 0.8190(2) 0.0349(10) Uani 1 1 d . . . . .
H7A H 0.694081 0.688899 0.808676 0.052 Uiso 1 1 calc GR . . . .
H7B H 0.699707 0.577794 0.852628 0.052 Uiso 1 1 calc GR . . . .
H7C H 0.651986 0.626529 0.835843 0.052 Uiso 1 1 calc GR . . . .
C8 C 0.66056(15) 0.4274(4) 0.7681(3) 0.0305(9) Uani 1 1 d . . . . .
H8A H 0.632141 0.433273 0.788779 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.680780 0.385427 0.797318 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.657087 0.387957 0.725746 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.65186(17) 0.7883(4) 0.5596(3) 0.0352(11) Uani 1 1 d . . . . .
H9 H 0.684184 0.786846 0.554257 0.042 Uiso 1 1 calc R . . . .
C10 C 0.6396(2) 0.9108(5) 0.5731(3) 0.0453(13) Uani 1 1 d . . . . .
H10A H 0.607792 0.918674 0.571323 0.068 Uiso 1 1 calc GR . . . .
H10B H 0.652312 0.959276 0.539582 0.068 Uiso 1 1 calc GR . . . .
H10C H 0.650974 0.932759 0.617042 0.068 Uiso 1 1 calc GR . . . .
C11 C 0.6315(2) 0.7408(5) 0.4964(3) 0.0453(13) Uani 1 1 d . . . . .
H11A H 0.639387 0.661300 0.492491 0.068 Uiso 1 1 calc GR . . . .
H11B H 0.642389 0.782243 0.458419 0.068 Uiso 1 1 calc GR . . . .
H11C H 0.599721 0.748010 0.497410 0.068 Uiso 1 1 calc GR . . . .
C12 C 0.70999(13) 0.4502(3) 0.5279(2) 0.0198(7) Uani 1 1 d . . . . .
C13 C 0.66331(15) 0.3940(4) 0.4484(2) 0.0298(9) Uani 1 1 d . . . . .
C14 C 0.69399(15) 0.4593(4) 0.4201(2) 0.0286(9) Uani 1 1 d . . . . .
C15 C 0.62621(19) 0.3327(6) 0.4145(3) 0.0412(12) Uani 1 1 d . . . . .
H15A H 0.629372 0.251852 0.422468 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.626473 0.347423 0.366888 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.598526 0.358688 0.432105 0.062 Uiso 1 1 calc GR . . . .
C16 C 0.69617(19) 0.4903(6) 0.3489(3) 0.0417(12) Uani 1 1 d . . . . .
H16A H 0.682035 0.563321 0.341627 0.063 Uiso 1 1 calc GR . . . .
H16B H 0.681123 0.433177 0.321867 0.063 Uiso 1 1 calc GR . . . .
H16C H 0.726767 0.494987 0.336489 0.063 Uiso 1 1 calc GR . . . .
C17 C 0.64734(14) 0.3337(4) 0.5666(2) 0.0263(8) Uani 1 1 d . . . . .
H17 H 0.664619 0.341546 0.609117 0.032 Uiso 1 1 calc R . . . .
C18 C 0.60476(16) 0.3970(5) 0.5758(3) 0.0360(11) Uani 1 1 d . . . . .
H18A H 0.611026 0.476840 0.582965 0.054 Uiso 1 1 calc GR . . . .
H18B H 0.589949 0.366675 0.614169 0.054 Uiso 1 1 calc GR . . . .
H18C H 0.585912 0.388144 0.536136 0.054 Uiso 1 1 calc GR . . . .
C19 C 0.64210(16) 0.2086(4) 0.5544(3) 0.0330(11) Uani 1 1 d . . . . .
H19A H 0.619185 0.196108 0.520397 0.049 Uiso 1 1 calc GR . . . .
H19B H 0.634009 0.171448 0.595527 0.049 Uiso 1 1 calc GR . . . .
H19C H 0.669712 0.177440 0.539532 0.049 Uiso 1 1 calc GR . . . .
C20 C 0.76193(15) 0.5661(4) 0.4629(2) 0.0267(9) Uani 1 1 d . . . . .
H20 H 0.774079 0.580732 0.508528 0.032 Uiso 1 1 calc R . . . .
C21 C 0.7502(2) 0.6796(5) 0.4330(3) 0.0401(12) Uani 1 1 d . . . . .
H21A H 0.742168 0.670190 0.386025 0.060 Uiso 1 1 calc GR . . . .
H21B H 0.775318 0.730220 0.437442 0.060 Uiso 1 1 calc GR . . . .
H21C H 0.725462 0.711717 0.456109 0.060 Uiso 1 1 calc GR . . . .
C22 C 0.79741(16) 0.5031(4) 0.4255(3) 0.0335(10) Uani 1 1 d . . . . .
H22A H 0.799448 0.425605 0.441684 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.825560 0.540770 0.432887 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.789822 0.502659 0.378089 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.82200(13) 0.3152(4) 0.6379(2) 0.0197(8) Uani 1 1 d . . . . .
C24 C 0.83748(14) 0.1569(4) 0.6927(2) 0.0243(8) Uani 1 1 d . . . . .
C25 C 0.87025(13) 0.1759(4) 0.6502(2) 0.0243(8) Uani 1 1 d . . . . .
C26 C 0.83358(15) 0.0621(4) 0.7400(3) 0.0329(10) Uani 1 1 d . . . . .
H26A H 0.836706 0.090449 0.785385 0.049 Uiso 1 1 calc GR . . . .
H26B H 0.856548 0.006786 0.732166 0.049 Uiso 1 1 calc GR . . . .
H26C H 0.804935 0.026448 0.733685 0.049 Uiso 1 1 calc GR . . . .
C27 C 0.91054(15) 0.1064(4) 0.6418(3) 0.0368(11) Uani 1 1 d . . . . .
H27A H 0.907699 0.063084 0.600744 0.055 Uiso 1 1 calc GR . . . .
H27B H 0.914199 0.054891 0.679382 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.936037 0.155826 0.639950 0.055 Uiso 1 1 calc GR . . . .
C28 C 0.76592(13) 0.2569(4) 0.7190(2) 0.0216(8) Uani 1 1 d . . . . .
H28 H 0.755065 0.334398 0.708992 0.026 Uiso 1 1 calc R . . . .
C29 C 0.77175(15) 0.2487(4) 0.7936(2) 0.0278(9) Uani 1 1 d . . . . .
H29A H 0.775362 0.169794 0.806395 0.042 Uiso 1 1 calc GR . . . .
H29B H 0.745973 0.279746 0.814503 0.042 Uiso 1 1 calc GR . . . .
H29C H 0.797688 0.291304 0.808020 0.042 Uiso 1 1 calc GR . . . .
C30 C 0.73203(13) 0.1755(4) 0.6894(2) 0.0246(8) Uani 1 1 d . . . . .
H30A H 0.729556 0.186490 0.641474 0.037 Uiso 1 1 calc GR . . . .
H30B H 0.703686 0.189637 0.708982 0.037 Uiso 1 1 calc GR . . . .
H30C H 0.741133 0.098076 0.698949 0.037 Uiso 1 1 calc GR . . . .
C31 C 0.88705(14) 0.3276(4) 0.5636(3) 0.0280(9) Uani 1 1 d . . . . .
H31 H 0.869612 0.391644 0.544734 0.034 Uiso 1 1 calc R . . . .
C32 C 0.92868(17) 0.3766(5) 0.5946(3) 0.0418(13) Uani 1 1 d . . . . .
H32A H 0.921539 0.420311 0.633889 0.063 Uiso 1 1 calc GR . . . .
H32B H 0.942659 0.425603 0.562578 0.063 Uiso 1 1 calc GR . . . .
H32C H 0.948653 0.315566 0.607362 0.063 Uiso 1 1 calc GR . . . .
C33 C 0.89539(16) 0.2467(5) 0.5071(3) 0.0366(11) Uani 1 1 d . . . . .
H33A H 0.914634 0.186122 0.522975 0.055 Uiso 1 1 calc GR . . . .
H33B H 0.909297 0.287122 0.471168 0.055 Uiso 1 1 calc GR . . . .
H33C H 0.867608 0.214895 0.490821 0.055 Uiso 1 1 calc GR . . . .
C34 C 0.86629(13) 0.5695(4) 0.7123(3) 0.0260(9) Uani 1 1 d . . . . .
C35 C 0.93547(17) 0.5792(5) 0.7491(3) 0.0427(13) Uani 1 1 d . . . . .
C36 C 0.93160(15) 0.6415(5) 0.6928(3) 0.0392(12) Uani 1 1 d . . . . .
C37 C 0.9750(2) 0.5593(7) 0.7924(4) 0.0599(19) Uani 1 1 d . . . . .
H37A H 0.972430 0.601721 0.833650 0.090 Uiso 1 1 calc GR . . . .
H37B H 1.001030 0.584190 0.769580 0.090 Uiso 1 1 calc GR . . . .
H37C H 0.977477 0.479036 0.802489 0.090 Uiso 1 1 calc GR . . . .
C38 C 0.9665(2) 0.7071(7) 0.6596(5) 0.062(2) Uani 1 1 d . . . . .
H38A H 0.972614 0.672496 0.616913 0.093 Uiso 1 1 calc GR . . . .
H38B H 0.993087 0.707299 0.687687 0.093 Uiso 1 1 calc GR . . . .
H38C H 0.956532 0.784546 0.652445 0.093 Uiso 1 1 calc GR . . . .
C39 C 0.88121(18) 0.4618(5) 0.8185(3) 0.0423(13) Uani 1 1 d . . . . .
H39 H 0.848996 0.450784 0.812396 0.051 Uiso 1 1 calc R . . . .
C40 C 0.8876(2) 0.5211(6) 0.8833(4) 0.0500(14) Uani 1 1 d . . . . .
H40A H 0.918817 0.532537 0.892597 0.075 Uiso 1 1 calc GR . . . .
H40B H 0.875242 0.475609 0.918537 0.075 Uiso 1 1 calc GR . . . .
H40C H 0.872780 0.594094 0.881264 0.075 Uiso 1 1 calc GR . . . .
C41 C 0.9010(3) 0.3456(5) 0.8151(4) 0.0561(17) Uani 1 1 d . . . . .
H41A H 0.895723 0.314225 0.770780 0.084 Uiso 1 1 calc GR . . . .
H41B H 0.887672 0.296905 0.847900 0.084 Uiso 1 1 calc GR . . . .
H41C H 0.932547 0.350279 0.824410 0.084 Uiso 1 1 calc GR . . . .
C42 C 0.86827(17) 0.6978(4) 0.6136(3) 0.0317(11) Uani 1 1 d . . . . .
H42 H 0.837087 0.673115 0.610749 0.038 Uiso 1 1 calc R . . . .
C43 C 0.8674(2) 0.8238(5) 0.6278(4) 0.0465(14) Uani 1 1 d . . . . .
H43A H 0.854562 0.836904 0.670854 0.070 Uiso 1 1 calc GR . . . .
H43B H 0.849893 0.861894 0.593238 0.070 Uiso 1 1 calc GR . . . .
H43C H 0.897280 0.853290 0.628319 0.070 Uiso 1 1 calc GR . . . .
C44 C 0.88768(18) 0.6682(5) 0.5471(3) 0.0395(11) Uani 1 1 d . . . . .
H44A H 0.918196 0.692717 0.546832 0.059 Uiso 1 1 calc GR . . . .
H44B H 0.871059 0.706154 0.511500 0.059 Uiso 1 1 calc GR . . . .
H44C H 0.886219 0.586771 0.540369 0.059 Uiso 1 1 calc GR . . . .
Cl3 Cl 0.52182(5) 0.33532(17) 0.98777(8) 0.0534(4) Uani 1 1 d D . . . .
Cl4 Cl 0.58315(5) 0.48106(14) 0.92235(8) 0.0514(4) Uani 1 1 d D . . . .
C49 C 0.5340(2) 0.4068(6) 0.9148(3) 0.0456(13) Uani 1 1 d D . . . .
H49A H 0.535937 0.351951 0.878197 0.055 Uiso 1 1 calc R . . . .
H49B H 0.510064 0.459771 0.903445 0.055 Uiso 1 1 calc R . . . .
Cl5 Cl 0.52656(7) 0.5727(2) 0.43929(10) 0.0668(5) Uani 1 1 d . . . . .
Cl6 Cl 0.58703(6) 0.63991(17) 0.33737(11) 0.0629(4) Uani 1 1 d . . . . .
C50 C 0.5367(2) 0.5740(6) 0.3541(3) 0.0478(14) Uani 1 1 d . . . . .
H50A H 0.512772 0.614195 0.330243 0.057 Uiso 1 1 calc R . . . .
H50B H 0.537226 0.495791 0.337416 0.057 Uiso 1 1 calc R . . . .
S1 S 0.56263(4) 0.21095(10) 0.74499(6) 0.0326(3) Uani 1 1 d . . . . .
F1 F 0.53177(17) 0.0132(4) 0.7096(2) 0.0644(12) Uani 1 1 d . . . . .
F2 F 0.49904(11) 0.1532(4) 0.6628(2) 0.0515(9) Uani 1 1 d . . . . .
F3 F 0.56237(11) 0.1033(4) 0.63172(19) 0.0559(10) Uani 1 1 d . . . . .
O1 O 0.53863(15) 0.1899(4) 0.8034(2) 0.0436(9) Uani 1 1 d . . . . .
O2 O 0.55657(16) 0.3197(4) 0.7155(3) 0.0513(11) Uani 1 1 d . . . . .
O3 O 0.60779(14) 0.1761(5) 0.7503(2) 0.0496(10) Uani 1 1 d . . . . .
C45 C 0.53865(18) 0.1167(5) 0.6835(3) 0.0392(11) Uani 1 1 d . . . . .
S2 S 0.76264(4) 0.17028(11) 0.47171(6) 0.0312(2) Uani 1 1 d D . . . .
F4 F 0.73864(16) 0.0042(4) 0.5471(2) 0.0670(12) Uani 1 1 d D . . . .
F5 F 0.77612(18) -0.0455(4) 0.4637(3) 0.0837(17) Uani 1 1 d D . . . .
F6 F 0.80793(14) 0.0334(3) 0.5475(3) 0.0667(13) Uani 1 1 d D . . . .
O4 O 0.72217(12) 0.1578(4) 0.4347(2) 0.0471(10) Uani 1 1 d D . . . .
O5 O 0.76082(15) 0.2428(3) 0.5287(2) 0.0442(9) Uani 1 1 d D . . . .
O6 O 0.80110(14) 0.1849(5) 0.4334(2) 0.0514(12) Uani 1 1 d D . . . .
C46 C 0.77168(18) 0.0322(5) 0.5099(3) 0.0420(12) Uani 1 1 d D . . . .
Cl7 Cl 0.9556(2) 0.6316(6) 0.2978(3) 0.0909(15) Uani 0.5 1 d D U P A -3
Cl8 Cl 0.9348(3) 0.5134(5) 0.4143(4) 0.117(3) Uani 0.5 1 d D U P A -3
C51 C 0.9331(9) 0.6418(14) 0.3751(10) 0.082(5) Uani 0.5 1 d D U P A -3
H51A H 0.949515 0.697879 0.402061 0.099 Uiso 0.5 1 calc R . P A -3
H51B H 0.902447 0.667512 0.370217 0.099 Uiso 0.5 1 calc R . P A -3
S4B S 1.0459(4) 0.4347(14) 0.6917(7) 0.056(2) Uani 0.129(4) 1 d D U P B -2
F10B F 1.0999(7) 0.439(2) 0.5945(12) 0.063(4) Uani 0.129(4) 1 d D U P B -2
F11B F 1.0365(7) 0.375(3) 0.5661(9) 0.066(4) Uani 0.129(4) 1 d D U P B -2
F12B F 1.0807(9) 0.2725(18) 0.6243(14) 0.064(4) Uani 0.129(4) 1 d D U P B -2
O10B O 1.0505(11) 0.5551(16) 0.6845(17) 0.061(4) Uani 0.129(4) 1 d D U P B -2
O11B O 1.0760(8) 0.386(3) 0.7401(11) 0.057(5) Uani 0.129(4) 1 d D U P B -2
O12B O 1.0024(6) 0.392(3) 0.6931(15) 0.055(5) Uani 0.129(4) 1 d D U P B -2
C48B C 1.0667(6) 0.3770(19) 0.6140(9) 0.055(3) Uani 0.129(4) 1 d D U P B -2
S3 S 1.01225(17) 0.0878(4) 0.4927(3) 0.0378(9) Uani 0.5 1 d . U P C -1
F7 F 0.9510(6) -0.0534(16) 0.5280(12) 0.048(3) Uani 0.5 1 d . U P C -1
F8 F 0.9991(6) -0.1238(13) 0.4619(7) 0.046(3) Uani 0.5 1 d . U P C -1
F9 F 1.0127(6) -0.0984(19) 0.5656(12) 0.051(3) Uani 0.5 1 d . U P C -1
O7 O 0.9799(7) 0.116(2) 0.4398(15) 0.042(3) Uani 0.5 1 d . U P C -1
O8 O 1.0047(7) 0.1480(15) 0.5533(8) 0.042(3) Uani 0.5 1 d . U P C -1
O9 O 1.0562(8) 0.075(2) 0.4786(14) 0.047(4) Uani 0.5 1 d . U P C -1
C47 C 0.9940(7) -0.0539(17) 0.5117(13) 0.038(3) Uani 0.5 1 d . U P C -1
S4A S 1.06230(13) 0.5186(4) 0.6243(3) 0.0492(10) Uani 0.371(4) 1 d D U P B -1
F10A F 1.0604(4) 0.3003(10) 0.6118(7) 0.073(3) Uani 0.371(4) 1 d D U P B -1
F11A F 1.0168(3) 0.3628(10) 0.6843(6) 0.061(3) Uani 0.371(4) 1 d D U P B -1
F12A F 1.0864(3) 0.3575(10) 0.7064(6) 0.066(3) Uani 0.371(4) 1 d D U P B -1
O10A O 1.0251(4) 0.5268(13) 0.5790(6) 0.064(3) Uani 0.371(4) 1 d D U P B -1
O11A O 1.1040(3) 0.5116(12) 0.5938(7) 0.064(3) Uani 0.371(4) 1 d D U P B -1
O12A O 1.0614(4) 0.5876(10) 0.6826(6) 0.054(3) Uani 0.371(4) 1 d D U P B -1
C48A C 1.0563(3) 0.3745(10) 0.6600(6) 0.047(2) Uani 0.371(4) 1 d D U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.3586(10) . ?
Au1 Cl2 2.3541(11) . ?
Au1 P1 2.3053(11) . ?
Au1 P4 2.3103(10) . ?
P1 P2 2.2364(14) . ?
P1 C1 1.831(4) . ?
P2 P3 2.2304(13) . ?
P2 C12 1.830(4) . ?
P3 P4 2.2467(15) . ?
P3 C23 1.836(4) . ?
P4 C34 1.816(4) . ?
N1 C1 1.356(6) . ?
N1 C2 1.377(5) . ?
N1 C6 1.495(6) . ?
N2 C1 1.359(6) . ?
N2 C3 1.385(7) . ?
N2 C9 1.482(7) . ?
N3 C12 1.356(6) . ?
N3 C13 1.370(6) . ?
N3 C17 1.491(6) . ?
N4 C12 1.353(6) . ?
N4 C14 1.386(6) . ?
N4 C20 1.482(6) . ?
N5 C23 1.353(6) . ?
N5 C24 1.379(5) . ?
N5 C28 1.492(5) . ?
N6 C23 1.360(5) . ?
N6 C25 1.385(6) . ?
N6 C31 1.503(6) . ?
N7 C34 1.354(6) . ?
N7 C35 1.384(7) . ?
N7 C39 1.525(8) . ?
N8 C34 1.364(6) . ?
N8 C36 1.381(6) . ?
N8 C42 1.484(7) . ?
C2 C3 1.357(8) . ?
C2 C4 1.488(7) . ?
C3 C5 1.491(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C7 1.526(6) . ?
C6 C8 1.515(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.532(7) . ?
C9 C11 1.516(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.360(7) . ?
C13 C15 1.499(7) . ?
C14 C16 1.490(7) . ?
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 H17 1.0000 . ?
C17 C18 1.523(6) . ?
C17 C19 1.517(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.520(7) . ?
C20 C22 1.539(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.361(7) . ?
C24 C26 1.488(6) . ?
C25 C27 1.500(6) . ?
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 H28 1.0000 . ?
C28 C29 1.518(6) . ?
C28 C30 1.529(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.521(7) . ?
C31 C33 1.521(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 C36 1.362(10) . ?
C35 C37 1.492(8) . ?
C36 C38 1.499(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.498(10) . ?
C39 C41 1.514(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.527(7) . ?
C42 C44 1.529(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Cl3 C49 1.754(6) . ?
Cl4 C49 1.749(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
Cl5 C50 1.762(7) . ?
Cl6 C50 1.771(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
S1 O1 1.433(5) . ?
S1 O2 1.435(5) . ?
S1 O3 1.446(4) . ?
S1 C45 1.814(6) . ?
F1 C45 1.359(7) . ?
F2 C45 1.345(7) . ?
F3 C45 1.303(7) . ?
S2 O4 1.437(4) . ?
S2 O5 1.443(4) . ?
S2 O6 1.441(4) . ?
S2 C46 1.834(6) . ?
F4 C46 1.322(7) . ?
F5 C46 1.326(7) . ?
F6 C46 1.327(6) . ?
Cl7 C51 1.732(16) . ?
Cl8 C51 1.723(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
S4B O10B 1.448(15) . ?
S4B O11B 1.445(13) . ?
S4B O12B 1.428(13) . ?
S4B C48B 1.846(16) . ?
F10B C48B 1.327(14) . ?
F11B C48B 1.319(14) . ?
F12B C48B 1.331(14) . ?
S3 O7 1.47(3) . ?
S3 O8 1.446(15) . ?
S3 O9 1.39(2) . ?
S3 C47 1.82(2) . ?
F7 C47 1.37(3) . ?
F8 C47 1.32(2) . ?
F9 C47 1.33(3) . ?
S4A O10A 1.444(11) . ?
S4A O11A 1.438(9) . ?
S4A O12A 1.437(10) . ?
S4A C48A 1.872(12) . ?
F10A C48A 1.324(12) . ?
F11A C48A 1.328(11) . ?
F12A C48A 1.313(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
Cl2 Au1 Cl1 93.91(4) . . ?
P1 Au1 Cl1 85.45(4) . . ?
P1 Au1 Cl2 175.32(4) . . ?
P1 Au1 P4 92.63(4) . . ?
P4 Au1 Cl1 174.16(4) . . ?
P4 Au1 Cl2 88.45(4) . . ?
P2 P1 Au1 107.79(5) . . ?
C1 P1 Au1 103.86(15) . . ?
C1 P1 P2 95.66(14) . . ?
P3 P2 P1 93.22(5) . . ?
C12 P2 P1 97.15(14) . . ?
C12 P2 P3 107.79(14) . . ?
P2 P3 P4 90.66(5) . . ?
C23 P3 P2 108.23(14) . . ?
C23 P3 P4 94.07(14) . . ?
P3 P4 Au1 107.91(5) . . ?
C34 P4 Au1 103.48(15) . . ?
C34 P4 P3 98.01(16) . . ?
C1 N1 C2 108.8(4) . . ?
C1 N1 C6 123.9(3) . . ?
C2 N1 C6 126.6(4) . . ?
C1 N2 C3 108.8(4) . . ?
C1 N2 C9 123.8(4) . . ?
C3 N2 C9 127.3(4) . . ?
C12 N3 C13 109.2(4) . . ?
C12 N3 C17 123.9(4) . . ?
C13 N3 C17 126.8(4) . . ?
C12 N4 C14 108.5(4) . . ?
C12 N4 C20 124.4(4) . . ?
C14 N4 C20 127.1(4) . . ?
C23 N5 C24 109.5(3) . . ?
C23 N5 C28 123.8(3) . . ?
C24 N5 C28 126.6(4) . . ?
C23 N6 C25 108.7(4) . . ?
C23 N6 C31 124.8(4) . . ?
C25 N6 C31 126.5(4) . . ?
C34 N7 C35 109.0(5) . . ?
C34 N7 C39 123.0(4) . . ?
C35 N7 C39 127.9(5) . . ?
C34 N8 C36 108.2(4) . . ?
C34 N8 C42 124.2(4) . . ?
C36 N8 C42 127.3(5) . . ?
N1 C1 P1 132.2(3) . . ?
N1 C1 N2 107.4(4) . . ?
N2 C1 P1 120.2(4) . . ?
N1 C2 C4 125.6(5) . . ?
C3 C2 N1 107.9(4) . . ?
C3 C2 C4 126.4(4) . . ?
N2 C3 C5 124.8(5) . . ?
C2 C3 N2 107.1(4) . . ?
C2 C3 C5 128.1(5) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6 106.6 . . ?
N1 C6 C7 110.6(4) . . ?
N1 C6 C8 112.5(4) . . ?
C7 C6 H6 106.6 . . ?
C8 C6 H6 106.6 . . ?
C8 C6 C7 113.3(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9 106.5 . . ?
N2 C9 C10 111.3(5) . . ?
N2 C9 C11 111.3(5) . . ?
C10 C9 H9 106.5 . . ?
C11 C9 H9 106.5 . . ?
C11 C9 C10 114.2(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 P2 119.3(3) . . ?
N4 C12 P2 133.2(3) . . ?
N4 C12 N3 107.5(4) . . ?
N3 C13 C15 124.9(5) . . ?
C14 C13 N3 107.4(4) . . ?
C14 C13 C15 127.6(5) . . ?
N4 C14 C16 125.6(5) . . ?
C13 C14 N4 107.4(4) . . ?
C13 C14 C16 126.9(5) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17 106.4 . . ?
N3 C17 C18 110.1(4) . . ?
N3 C17 C19 112.2(4) . . ?
C18 C17 H17 106.4 . . ?
C19 C17 H17 106.4 . . ?
C19 C17 C18 114.7(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20 106.9 . . ?
N4 C20 C21 111.3(4) . . ?
N4 C20 C22 111.0(4) . . ?
C21 C20 H20 106.9 . . ?
C21 C20 C22 113.6(4) . . ?
C22 C20 H20 106.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 P3 132.9(3) . . ?
N5 C23 N6 107.2(4) . . ?
N6 C23 P3 119.2(3) . . ?
N5 C24 C26 125.4(4) . . ?
C25 C24 N5 107.1(4) . . ?
C25 C24 C26 127.4(4) . . ?
N6 C25 C27 125.3(4) . . ?
C24 C25 N6 107.5(4) . . ?
C24 C25 C27 127.3(4) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 H28 106.8 . . ?
N5 C28 C29 111.9(3) . . ?
N5 C28 C30 110.2(4) . . ?
C29 C28 H28 106.8 . . ?
C29 C28 C30 114.0(4) . . ?
C30 C28 H28 106.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 H31 107.3 . . ?
N6 C31 C32 110.1(4) . . ?
N6 C31 C33 111.4(4) . . ?
C32 C31 H31 107.3 . . ?
C32 C31 C33 113.3(4) . . ?
C33 C31 H31 107.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 P4 121.1(4) . . ?
N7 C34 N8 107.7(4) . . ?
N8 C34 P4 131.2(4) . . ?
N7 C35 C37 124.2(7) . . ?
C36 C35 N7 107.0(5) . . ?
C36 C35 C37 128.8(6) . . ?
N8 C36 C38 124.2(6) . . ?
C35 C36 N8 108.0(5) . . ?
C35 C36 C38 127.8(6) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C39 H39 105.7 . . ?
C40 C39 N7 112.4(5) . . ?
C40 C39 H39 105.7 . . ?
C40 C39 C41 115.4(5) . . ?
C41 C39 N7 111.1(6) . . ?
C41 C39 H39 105.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N8 C42 H42 106.1 . . ?
N8 C42 C43 111.0(5) . . ?
N8 C42 C44 113.1(4) . . ?
C43 C42 H42 106.1 . . ?
C43 C42 C44 113.6(5) . . ?
C44 C42 H42 106.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cl3 C49 H49A 109.2 . . ?
Cl3 C49 H49B 109.2 . . ?
Cl4 C49 Cl3 112.1(3) . . ?
Cl4 C49 H49A 109.2 . . ?
Cl4 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
Cl5 C50 Cl6 111.8(4) . . ?
Cl5 C50 H50A 109.3 . . ?
Cl5 C50 H50B 109.3 . . ?
Cl6 C50 H50A 109.3 . . ?
Cl6 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
O1 S1 O2 115.9(3) . . ?
O1 S1 O3 113.7(3) . . ?
O1 S1 C45 104.5(3) . . ?
O2 S1 O3 113.7(3) . . ?
O2 S1 C45 103.2(3) . . ?
O3 S1 C45 103.9(3) . . ?
F1 C45 S1 111.0(4) . . ?
F2 C45 S1 110.9(4) . . ?
F2 C45 F1 105.4(5) . . ?
F3 C45 S1 113.7(4) . . ?
F3 C45 F1 107.4(5) . . ?
F3 C45 F2 108.0(5) . . ?
O4 S2 O5 115.1(3) . . ?
O4 S2 O6 116.1(3) . . ?
O4 S2 C46 104.1(3) . . ?
O5 S2 C46 102.0(2) . . ?
O6 S2 O5 114.2(3) . . ?
O6 S2 C46 102.7(3) . . ?
F4 C46 S2 110.9(4) . . ?
F4 C46 F5 108.8(5) . . ?
F4 C46 F6 108.6(5) . . ?
F5 C46 S2 110.2(5) . . ?
F5 C46 F6 108.0(5) . . ?
F6 C46 S2 110.2(4) . . ?
Cl7 C51 H51A 109.6 . . ?
Cl7 C51 H51B 109.6 . . ?
Cl8 C51 Cl7 110.2(10) . . ?
Cl8 C51 H51A 109.6 . . ?
Cl8 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
O10B S4B C48B 104.3(12) . . ?
O11B S4B O10B 113.8(12) . . ?
O11B S4B C48B 101.5(10) . . ?
O12B S4B O10B 116.5(12) . . ?
O12B S4B O11B 114.9(14) . . ?
O12B S4B C48B 103.4(11) . . ?
F10B C48B S4B 109.5(12) . . ?
F10B C48B F12B 108.7(13) . . ?
F11B C48B S4B 112.2(12) . . ?
F11B C48B F10B 108.6(13) . . ?
F11B C48B F12B 108.4(13) . . ?
F12B C48B S4B 109.4(12) . . ?
O7 S3 C47 99.1(13) . . ?
O8 S3 O7 112.4(12) . . ?
O8 S3 C47 102.7(9) . . ?
O9 S3 O7 120.6(15) . . ?
O9 S3 O8 114.1(13) . . ?
O9 S3 C47 104.4(12) . . ?
F7 C47 S3 110.5(14) . . ?
F8 C47 S3 112.1(16) . . ?
F8 C47 F7 108.9(17) . . ?
F8 C47 F9 108.5(18) . . ?
F9 C47 S3 114.6(16) . . ?
F9 C47 F7 102(2) . . ?
O10A S4A C48A 102.8(7) . . ?
O11A S4A O10A 115.2(8) . . ?
O11A S4A C48A 102.2(6) . . ?
O12A S4A O10A 116.6(7) . . ?
O12A S4A O11A 115.1(8) . . ?
O12A S4A C48A 101.7(6) . . ?
F10A C48A S4A 108.4(9) . . ?
F10A C48A F11A 108.1(10) . . ?
F11A C48A S4A 109.9(8) . . ?
F12A C48A S4A 110.0(8) . . ?
F12A C48A F10A 110.0(10) . . ?
F12A C48A F11A 110.4(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.653
_oxdiff_exptl_absorpt_empirical_full_min 0.387
_vrf_PLAT972_jjw1070             
;
PROBLEM: Check Calcd Resid. Dens.  0.81A   From Au1            -3.75 eA-3  
RESPONSE: This is due to the highly absorbing Au atom in the structure.
;
