# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_jjw1312
_database_code_depnum_ccdc_archive 'CCDC 2524572'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2020-11-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52 H77 Au N4 P4, 2(C F3 O3 S), 1.5(C H2 Cl2), 0.5(C2 H3 N)'
_chemical_formula_sum            'C56.50 H81.50 Au Cl3 F6 N4.50 O6 P4 S2'
_chemical_formula_weight         1525.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         C56.5H81.5AuCl3F6N4.5O6P4S2
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                   25.5676(7)
_cell_length_b                   16.6234(3)
_cell_length_c                   17.3590(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.614(3)
_cell_angle_gamma                90
_cell_volume                     6949.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21019
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.5570
_cell_measurement_theta_min      3.2020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.010
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -1 0 0.0065
-5 1 0 0.0145
-4 -5 4 0.0523
-5 3 4 0.0565
5 2 -5 0.0584
5 -1 -4 0.0486

_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.021
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
4.9951 -1.0048 -0.0099 -0.2885 0.0329 -0.1624
-4.9951 1.0048 0.0099 0.2885 -0.0329 0.1624
-3.9907 -4.9928 4.0113 -0.0794 0.5418 0.2395
-4.9817 3.0074 4.0030 0.0250 -0.1599 0.4633
4.9840 1.9914 -5.0086 0.0738 -0.2985 -0.4036
4.9838 -1.0076 -4.0057 -0.0130 -0.0183 -0.4142

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            72425
_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         68.251
_diffrn_reflns_theta_min         3.230
_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    -56.00  20.00   0.50    4.00    --  -38.50  88.00-109.00  152
  2  ω      4.00  69.00   0.50    4.00    --   42.25 -88.00 133.00  130
  3  ω    105.00 160.00   0.50   16.00    --  111.00  88.00-109.00  110
  4  ω     64.00  89.00   0.50   16.00    --  111.00 -88.00 133.00   50
  5  ω   -110.00 -16.00   0.50    4.00    --  -38.50 -38.00  90.00  188
  6  ω    -67.00  34.00   0.50    4.00    --  -38.50  77.00  30.00  202
  7  ω    -23.00   4.00   0.50    4.00    --   42.25 -38.00 120.00   54
  8  ω     25.00  64.00   0.50    4.00    --   42.25 -38.00 120.00   78
  9  ω    -30.00  -2.00   0.50    4.00    --   42.25 -38.00 -30.00   56
 10  ω    -20.00  72.00   0.50    4.00    --   42.25 -77.00-120.00  184
 11  ω     63.00 122.00   0.50   16.00    --  111.00-137.00  59.35  118
 12  ω     67.00 135.00   0.50   16.00    --  111.00 -45.00 150.00  136
 13  ω     40.00  68.00   0.50   16.00    --  111.00-125.00 120.00   56
 14  ω     81.00 107.00   0.50   16.00    --  111.00 -94.00 -90.00   52
 15  ω    132.00 164.00   0.50   16.00    --  111.00  77.00 120.00   64
 16  ω     35.00  74.00   0.50   16.00    --  111.00 -94.00  90.00   78
 17  ω     80.00 107.00   0.50   16.00    --  111.00 -94.00 150.00   54
 18  ω     73.00 106.00   0.50   16.00    --  111.00-125.00   0.00   66
 19  ω    110.00 137.00   0.50   16.00    --  111.00 125.00 -30.00   54
 20  ω     31.00  75.00   0.50   16.00    --  111.00 -94.00 -90.00   88
 21  ω     41.00  88.00   0.50   16.00    --  111.00-125.00 150.00   94
 22  ω    109.00 142.00   0.50   16.00    --  111.00 -77.00 -90.00   66
 23  ω     98.00 138.00   0.50   16.00    --  111.00 125.00-150.00   80
 24  ω     40.00 107.00   0.50   16.00    --  111.00 -94.00-150.00  134
 25  ω     87.00 112.00   0.50   16.00    --  111.00-125.00-180.00   50
 26  ω     31.00 151.00   0.50   16.00    --  111.00 -15.00-120.00  240
 27  ω     48.00  75.00   0.50   16.00    --  111.00 -94.00-120.00   54
 28  ω     80.00 105.00   0.50   16.00    --  111.00 -94.00-120.00   50
 29  ω     53.00 108.00   0.50   16.00    --  111.00 -77.00 -90.00  110
 30  ω     81.00 107.00   0.50   16.00    --  111.00 -94.00  90.00   52
 31  ω     54.00  81.00   0.50   16.00    --  111.00-125.00  30.00   54
 32  ω     61.00  88.00   0.50   16.00    --  111.00 -94.00-180.00   54
 33  ω     42.00 120.00   0.50   16.00    --  111.00-136.00 104.93  156
 34  ω     66.00 126.00   0.50   16.00    --  111.00 -45.00  60.00  120
 35  ω     32.00 155.00   0.50   16.00    --  111.00 -15.00  90.00  246
 36  ω    107.00 134.00   0.50   16.00    --  111.00  77.00 -90.00   54
 37  ω    140.00 174.00   0.50   16.00    --  111.00  77.00 -90.00   68
 38  ω     80.00 107.00   0.50   16.00    --  111.00 -94.00  60.00   54
 39  ω     41.00 135.00   0.50   16.00    --  111.00 -45.00 -90.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0566900000
_diffrn_orient_matrix_UB_12      0.0059550000
_diffrn_orient_matrix_UB_13      -0.0687852000
_diffrn_orient_matrix_UB_21      -0.0113018000
_diffrn_orient_matrix_UB_22      -0.0891047000
_diffrn_orient_matrix_UB_23      0.0129270000
_diffrn_orient_matrix_UB_31      -0.0274334000
_diffrn_orient_matrix_UB_32      0.0246407000
_diffrn_orient_matrix_UB_33      0.0630738000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                11189
_reflns_number_total             12719
_reflns_odcompleteness_completeness 99.86
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.390
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         12719
_refine_ls_number_restraints     346
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.060
_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)+(0.0643P)²+20.4258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1331
_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
S2A \\sim F4A \\sim F5A \\sim F6A \\sim O4A \\sim O5A \\sim O6A \\sim C54A
\\sim S2B \\sim F4B \\sim F5B \\sim F6B \\sim O4B \\sim O5B \\sim O6B \\sim
C54B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
N5 \\sim C57 \\sim C58: within 3A with sigma of 0.02 and sigma for terminal
atoms of 0.02 within 3A
3. Rigid body (RIGU) restrains
 S2A, F4A, F5A, F6A, O4A, O5A, O6A, C54A, S2B, F4B, F5B, F6B, O4B, O5B, O6B,
 C54B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C54B)=Sof(S2B)=Sof(O6B)=Sof(O5B)=Sof(O4B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-
 FVAR(1)
 Sof(S2A)=Sof(F4A)=Sof(F6A)=Sof(O6A)=Sof(O4A)=Sof(O5A)=Sof(F5A)=Sof(C54A)=
 FVAR(1)
 Fixed Sof: Cl3(0.5) Cl4(0.5) C56(0.5) H56A(0.5) H56B(0.5) N5(0.5) C58(0.5)
 C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C12(H12), C9(H9), C29(H29), C19(H19), C26(H26)
5.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C13(H13A,H13B), C17(H17A,H17B), C31(H31A,H31B), C16(H16A,
 H16B), C33(H33A,H33B), C15(H15A,H15B), C14(H14A,H14B), C34(H34A,H34B),
 C32(H32A,H32B), C55(H55A,H55B), C56(H56A,H56B)
5.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C48(H48), C45(H45), C49(H49), C46(H46), C42(H42), C39(H39),
 C37(H37), C52(H52), C44(H44), C40(H40), C36(H36), C50(H50), C43(H43), C51(H51)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C),
 C10(H10A,H10B,H10C), C3(H3A,H3B,H3C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C),
  C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C57(H57A,H57B,H57C)
;
_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 0.80610(2) 0.40936(2) 0.29784(2) 0.03099(8) Uani 1 1 d . . . . .
P4 P 0.88263(5) 0.33769(7) 0.37585(7) 0.0276(2) Uani 1 1 d . . . . .
P2 P 0.72337(5) 0.46538(8) 0.21259(9) 0.0366(3) Uani 1 1 d . . . . .
P1 P 0.75272(6) 0.56906(8) 0.15861(9) 0.0363(3) Uani 1 1 d . . . . .
P3 P 0.68852(6) 0.54623(9) 0.28384(10) 0.0421(3) Uani 1 1 d . . . . .
S1 S 0.93038(6) 0.85988(9) 0.42313(10) 0.0448(3) Uani 1 1 d . . . . .
Cl1 Cl 0.62780(8) 0.36468(12) -0.01612(13) 0.0708(5) Uani 1 1 d . . . . .
Cl2 Cl 0.56490(11) 0.3846(2) 0.0940(2) 0.1137(10) Uani 1 1 d . . . . .
S2A S 0.66658(16) 0.1139(3) 0.1271(2) 0.0621(11) Uani 0.600(7) 1 d . U P A 1
N1 N 0.86580(18) 0.5682(3) 0.1800(3) 0.0340(9) Uani 1 1 d . . . . .
N2 N 0.82602(19) 0.4682(3) 0.1012(3) 0.0344(9) Uani 1 1 d . . . . .
F1 F 0.8361(2) 0.9214(3) 0.4239(4) 0.0773(14) Uani 1 1 d . . . . .
F2 F 0.8656(2) 0.8259(3) 0.5088(3) 0.0838(15) Uani 1 1 d . . . . .
F3 F 0.8305(2) 0.7985(3) 0.3819(4) 0.0861(15) Uani 1 1 d . . . . .
O1 O 0.9175(2) 0.8886(3) 0.3403(3) 0.0644(13) Uani 1 1 d . . . . .
N3 N 0.6302(2) 0.4101(3) 0.3231(3) 0.0440(11) Uani 1 1 d . . . . .
O2 O 0.9575(2) 0.9180(3) 0.4855(3) 0.0672(14) Uani 1 1 d . . . . .
C7 C 0.8813(2) 0.4685(3) 0.1063(3) 0.0388(12) Uani 1 1 d . . . . .
C38 C 0.9033(2) 0.3515(3) 0.6500(3) 0.0383(12) Uani 1 1 d . . . . .
H38 H 0.906952 0.353570 0.705128 0.046 Uiso 1 1 calc R U . . .
N4 N 0.5780(2) 0.5116(3) 0.2674(3) 0.0488(12) Uani 1 1 d . . . . .
C48 C 0.9189(2) 0.1773(3) 0.3838(3) 0.0314(10) Uani 1 1 d . . . . .
H48 H 0.953117 0.195834 0.418087 0.038 Uiso 1 1 calc R U . . .
C45 C 1.0050(2) 0.3689(3) 0.2774(3) 0.0387(12) Uani 1 1 d . . . . .
H45 H 1.011807 0.351870 0.230613 0.046 Uiso 1 1 calc R U . . .
C47 C 0.8753(2) 0.2316(3) 0.3500(3) 0.0291(10) Uani 1 1 d . . . . .
C49 C 0.9110(3) 0.0959(3) 0.3660(3) 0.0371(12) Uani 1 1 d . . . . .
H49 H 0.939708 0.059718 0.389693 0.044 Uiso 1 1 calc R U . . .
C41 C 0.9476(2) 0.3676(3) 0.3627(3) 0.0298(10) Uani 1 1 d . . . . .
C5 C 0.9063(2) 0.5306(3) 0.1558(3) 0.0362(11) Uani 1 1 d . . . . .
C46 C 0.9575(2) 0.3432(3) 0.2918(3) 0.0345(11) Uani 1 1 d . . . . .
H46 H 0.932307 0.309799 0.254346 0.041 Uiso 1 1 calc R U . . .
C42 C 0.9847(2) 0.4187(3) 0.4167(3) 0.0357(11) Uani 1 1 d . . . . .
H42 H 0.977911 0.435705 0.463492 0.043 Uiso 1 1 calc R U . . .
C39 C 0.9444(2) 0.3159(3) 0.6257(3) 0.0349(11) Uani 1 1 d . . . . .
H39 H 0.975533 0.294113 0.664890 0.042 Uiso 1 1 calc R U . . .
C2 C 0.8750(2) 0.6348(3) 0.2409(3) 0.0384(12) Uani 1 1 d . . . . .
H2 H 0.838423 0.648745 0.243816 0.046 Uiso 1 1 calc R U . . .
C37 C 0.8565(2) 0.3842(3) 0.5912(3) 0.0374(11) Uani 1 1 d . . . . .
H37 H 0.828872 0.408285 0.607019 0.045 Uiso 1 1 calc R U . . .
C52 C 0.8250(2) 0.2028(3) 0.2970(3) 0.0349(11) Uani 1 1 d . . . . .
H52 H 0.795944 0.238545 0.273909 0.042 Uiso 1 1 calc R U . . .
C44 C 1.0424(2) 0.4199(3) 0.3323(4) 0.0405(12) Uani 1 1 d . . . . .
H44 H 1.074238 0.436915 0.322365 0.049 Uiso 1 1 calc R U . . .
C40 C 0.9395(2) 0.3125(3) 0.5436(3) 0.0322(10) Uani 1 1 d . . . . .
H40 H 0.967323 0.288866 0.527966 0.039 Uiso 1 1 calc R U . . .
C4 C 0.9099(3) 0.6058(4) 0.3255(4) 0.0419(12) Uani 1 1 d . . . . .
H4A H 0.893202 0.558715 0.339305 0.063 Uiso 1 1 calc R U . . .
H4B H 0.911999 0.647393 0.364851 0.063 Uiso 1 1 calc R U . . .
H4C H 0.946617 0.593045 0.325930 0.063 Uiso 1 1 calc R U . . .
O3 O 0.9509(2) 0.7795(3) 0.4376(5) 0.0835(19) Uani 1 1 d . . . . .
C1 C 0.8170(2) 0.5301(3) 0.1462(3) 0.0335(10) Uani 1 1 d . . . . .
C8 C 0.9071(3) 0.4111(4) 0.0642(4) 0.0464(14) Uani 1 1 d . . . . .
H8A H 0.913959 0.360909 0.093231 0.070 Uiso 1 1 calc R U . . .
H8B H 0.941559 0.432854 0.062799 0.070 Uiso 1 1 calc R U . . .
H8C H 0.882479 0.402424 0.009346 0.070 Uiso 1 1 calc R U . . .
C6 C 0.9651(2) 0.5573(4) 0.1773(4) 0.0439(13) Uani 1 1 d . . . . .
H6A H 0.966600 0.605892 0.148231 0.066 Uiso 1 1 calc R U . . .
H6B H 0.986299 0.516132 0.162464 0.066 Uiso 1 1 calc R U . . .
H6C H 0.980327 0.567045 0.235075 0.066 Uiso 1 1 calc R U . . .
C35 C 0.8923(2) 0.3450(3) 0.4844(3) 0.0301(10) Uani 1 1 d . . . . .
C36 C 0.8513(2) 0.3805(3) 0.5086(3) 0.0333(10) Uani 1 1 d . . . . .
H36 H 0.820070 0.402173 0.469417 0.040 Uiso 1 1 calc R U . . .
C50 C 0.8608(3) 0.0684(3) 0.3133(4) 0.0410(13) Uani 1 1 d . . . . .
H50 H 0.855966 0.013795 0.301206 0.049 Uiso 1 1 calc R U . . .
C43 C 1.0321(2) 0.4452(4) 0.4019(4) 0.0412(12) Uani 1 1 d . . . . .
H43 H 1.056783 0.479694 0.438713 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6311(2) 0.4842(4) 0.2927(4) 0.0415(12) Uani 1 1 d . . . . .
C11 C 0.8006(3) 0.3230(3) 0.0916(4) 0.0452(13) Uani 1 1 d . . . . .
H11A H 0.825435 0.301320 0.065977 0.068 Uiso 1 1 calc R U . . .
H11B H 0.768538 0.288902 0.080068 0.068 Uiso 1 1 calc R U . . .
H11C H 0.819150 0.325602 0.149697 0.068 Uiso 1 1 calc R U . . .
C30 C 0.7860(3) 0.6021(4) 0.3963(4) 0.0490(15) Uani 1 1 d . . . . .
H30A H 0.805709 0.575262 0.364691 0.059 Uiso 1 1 calc R U . . .
H30B H 0.774697 0.654782 0.372506 0.059 Uiso 1 1 calc R U . . .
C51 C 0.8174(3) 0.1217(4) 0.2781(4) 0.0412(12) Uani 1 1 d . . . . .
H51 H 0.783678 0.103107 0.242301 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7036(2) 0.5744(3) 0.0514(4) 0.0433(13) Uani 1 1 d . . . . .
H12 H 0.702066 0.522181 0.024626 0.052 Uiso 1 1 calc R U . . .
C9 C 0.7825(3) 0.4071(3) 0.0586(4) 0.0399(12) Uani 1 1 d . . . . .
H9 H 0.749193 0.420214 0.071963 0.048 Uiso 1 1 calc R U . . .
C29 C 0.7344(2) 0.5529(4) 0.3929(4) 0.0440(13) Uani 1 1 d . . . . .
H29 H 0.745882 0.498668 0.413880 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5771(3) 0.3899(4) 0.3170(5) 0.0537(16) Uani 1 1 d . . . . .
C10 C 0.7669(3) 0.4135(4) -0.0336(4) 0.0528(16) Uani 1 1 d . . . . .
H10A H 0.759282 0.468671 -0.049934 0.079 Uiso 1 1 calc R U . . .
H10B H 0.734524 0.381502 -0.059419 0.079 Uiso 1 1 calc R U . . .
H10C H 0.797135 0.394450 -0.049816 0.079 Uiso 1 1 calc R U . . .
F4A F 0.6031(4) 0.1309(6) 0.2171(7) 0.088(3) Uani 0.600(7) 1 d . U P A 1
F6A F 0.6877(6) 0.0739(13) 0.2842(9) 0.093(4) Uani 0.600(7) 1 d . U P A 1
C3 C 0.8971(3) 0.7102(3) 0.2129(4) 0.0465(13) Uani 1 1 d . . . . .
H3A H 0.933909 0.700225 0.212316 0.070 Uiso 1 1 calc R U . . .
H3B H 0.897910 0.753541 0.249782 0.070 Uiso 1 1 calc R U . . .
H3C H 0.873300 0.724303 0.158837 0.070 Uiso 1 1 calc R U . . .
C13 C 0.6457(3) 0.5963(4) 0.0542(4) 0.0540(16) Uani 1 1 d . . . . .
H13A H 0.632713 0.553997 0.081822 0.065 Uiso 1 1 calc R U . . .
H13B H 0.647962 0.645760 0.084899 0.065 Uiso 1 1 calc R U . . .
C24 C 0.5437(3) 0.4529(5) 0.2815(5) 0.0567(17) Uani 1 1 d . . . . .
C17 C 0.7238(3) 0.6386(4) 0.0052(4) 0.0521(15) Uani 1 1 d . . . . .
H17A H 0.759412 0.622724 0.001642 0.063 Uiso 1 1 calc R U . . .
H17B H 0.728750 0.689097 0.034807 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6810(3) 0.3600(4) 0.3580(4) 0.0496(15) Uani 1 1 d . . . . .
H19 H 0.711395 0.390044 0.348897 0.059 Uiso 1 1 calc R U . . .
C21 C 0.6962(3) 0.3518(5) 0.4519(5) 0.068(2) Uani 1 1 d . . . . .
H21A H 0.668625 0.319982 0.463926 0.103 Uiso 1 1 calc R U . . .
H21B H 0.697749 0.404277 0.475722 0.103 Uiso 1 1 calc R U . . .
H21C H 0.731800 0.326214 0.474242 0.103 Uiso 1 1 calc R U . . .
O6A O 0.6948(5) 0.1866(8) 0.1567(8) 0.068(3) Uani 0.600(7) 1 d . U P A 1
C53 C 0.8624(3) 0.8503(4) 0.4344(5) 0.0559(16) Uani 1 1 d . . . . .
C20 C 0.6775(3) 0.2809(4) 0.3141(6) 0.069(2) Uani 1 1 d . . . . .
H20A H 0.713762 0.257291 0.328829 0.103 Uiso 1 1 calc R U . . .
H20B H 0.663256 0.289744 0.256111 0.103 Uiso 1 1 calc R U . . .
H20C H 0.653092 0.245229 0.329441 0.103 Uiso 1 1 calc R U . . .
C26 C 0.5611(3) 0.5937(4) 0.2316(5) 0.0612(19) Uani 1 1 d . . . . .
H26 H 0.594814 0.618619 0.227526 0.073 Uiso 1 1 calc R U . . .
C23 C 0.5599(3) 0.3125(5) 0.3461(6) 0.077(2) Uani 1 1 d . . . . .
H23A H 0.564404 0.268957 0.312541 0.115 Uiso 1 1 calc R U . . .
H23B H 0.521640 0.315947 0.342493 0.115 Uiso 1 1 calc R U . . .
H23C H 0.582577 0.303042 0.401867 0.115 Uiso 1 1 calc R U . . .
C31 C 0.8242(3) 0.6115(4) 0.4842(5) 0.0587(18) Uani 1 1 d . . . . .
H31A H 0.838064 0.559115 0.506347 0.070 Uiso 1 1 calc R U . . .
H31B H 0.855780 0.644571 0.485515 0.070 Uiso 1 1 calc R U . . .
C16 C 0.6820(4) 0.6499(5) -0.0806(5) 0.069(2) Uani 1 1 d . . . . .
H16A H 0.694628 0.692731 -0.108046 0.083 Uiso 1 1 calc R U . . .
H16B H 0.679966 0.600832 -0.111807 0.083 Uiso 1 1 calc R U . . .
C25 C 0.4821(3) 0.4618(6) 0.2630(6) 0.078(2) Uani 1 1 d . . . . .
H25A H 0.475218 0.505174 0.294845 0.117 Uiso 1 1 calc R U . . .
H25B H 0.467373 0.412767 0.276594 0.117 Uiso 1 1 calc R U . . .
H25C H 0.464537 0.473141 0.205927 0.117 Uiso 1 1 calc R U . . .
C33 C 0.7424(4) 0.6043(6) 0.5315(6) 0.082(3) Uani 1 1 d . . . . .
H33A H 0.722824 0.633365 0.561933 0.098 Uiso 1 1 calc R U . . .
H33B H 0.752649 0.552048 0.557099 0.098 Uiso 1 1 calc R U . . .
C15 C 0.6252(4) 0.6701(5) -0.0784(5) 0.075(2) Uani 1 1 d . . . . .
H15A H 0.599443 0.674255 -0.133873 0.090 Uiso 1 1 calc R U . . .
H15B H 0.626519 0.721963 -0.052134 0.090 Uiso 1 1 calc R U . . .
C14 C 0.6047(3) 0.6071(5) -0.0325(5) 0.068(2) Uani 1 1 d . . . . .
H14A H 0.599965 0.556312 -0.061552 0.082 Uiso 1 1 calc R U . . .
H14B H 0.568803 0.623224 -0.029984 0.082 Uiso 1 1 calc R U . . .
C34 C 0.7039(3) 0.5926(5) 0.4440(5) 0.063(2) Uani 1 1 d . . . . .
H34A H 0.672659 0.559350 0.443708 0.076 Uiso 1 1 calc R U . . .
H34B H 0.689620 0.644363 0.420446 0.076 Uiso 1 1 calc R U . . .
C28 C 0.5196(4) 0.5898(6) 0.1438(6) 0.089(3) Uani 1 1 d . . . . .
H28A H 0.483503 0.575968 0.145250 0.134 Uiso 1 1 calc R U . . .
H28B H 0.531514 0.549761 0.113409 0.134 Uiso 1 1 calc R U . . .
H28C H 0.517942 0.641243 0.117946 0.134 Uiso 1 1 calc R U . . .
C32 C 0.7943(4) 0.6497(5) 0.5362(6) 0.077(2) Uani 1 1 d . . . . .
H32A H 0.784599 0.704649 0.518086 0.092 Uiso 1 1 calc R U . . .
H32B H 0.818912 0.651456 0.592548 0.092 Uiso 1 1 calc R U . . .
C27 C 0.5430(4) 0.6462(6) 0.2894(7) 0.089(3) Uani 1 1 d . . . . .
H27A H 0.538338 0.700580 0.269580 0.134 Uiso 1 1 calc R U . . .
H27B H 0.570738 0.644736 0.342828 0.134 Uiso 1 1 calc R U . . .
H27C H 0.508421 0.626662 0.292500 0.134 Uiso 1 1 calc R U . . .
O4A O 0.7008(4) 0.0466(6) 0.1203(6) 0.074(3) Uani 0.600(7) 1 d . U P A 1
O5A O 0.6153(4) 0.1248(7) 0.0583(6) 0.077(3) Uani 0.600(7) 1 d . U P A 1
C55 C 0.6134(4) 0.3273(6) 0.0689(6) 0.087(3) Uani 1 1 d . . . . .
H55A H 0.599784 0.272615 0.057684 0.104 Uiso 1 1 calc R U . . .
H55B H 0.647583 0.325789 0.115425 0.104 Uiso 1 1 calc R U . . .
F5A F 0.6193(6) 0.0065(8) 0.1929(8) 0.100(3) Uani 0.600(7) 1 d . U P A 1
C54A C 0.6397(6) 0.0860(10) 0.2077(9) 0.068(3) Uani 0.600(7) 1 d . U P A 1
C54B C 0.6636(12) 0.025(2) 0.208(2) 0.109(6) Uani 0.400(7) 1 d . U P A 2
S2B S 0.6338(4) 0.0970(6) 0.1402(6) 0.108(3) Uani 0.400(7) 1 d . U P A 2
O6B O 0.6133(15) 0.047(2) 0.0573(17) 0.180(10) Uani 0.400(7) 1 d . U P A 2
O5B O 0.5863(10) 0.121(2) 0.150(2) 0.151(8) Uani 0.400(7) 1 d . U P A 2
O4B O 0.6734(11) 0.1632(17) 0.155(2) 0.116(7) Uani 0.400(7) 1 d . U P A 2
F4B F 0.6687(15) 0.063(3) 0.276(2) 0.159(10) Uani 0.400(7) 1 d . U P A 2
F5B F 0.7085(8) -0.0039(11) 0.206(2) 0.184(10) Uani 0.400(7) 1 d . U P A 2
F6B F 0.6319(7) -0.0385(14) 0.2139(17) 0.136(8) Uani 0.400(7) 1 d . U P A 2
Cl3 Cl 0.5202(3) 0.7825(4) -0.0190(6) 0.129(2) Uani 0.5 1 d . . P . .
Cl4 Cl 0.5638(4) 0.9414(5) -0.0156(6) 0.159(4) Uani 0.5 1 d . . P . .
C56 C 0.5238(9) 0.8764(16) 0.0112(11) 0.096(7) Uani 0.5 1 d . . P . .
H56A H 0.535798 0.875934 0.070501 0.116 Uiso 0.5 1 calc R U P . .
H56B H 0.486287 0.897757 -0.007850 0.116 Uiso 0.5 1 calc R U P . .
N5 N 0.6010(7) 0.7946(10) 0.1917(10) 0.080(4) Uani 0.5 1 d . U P . .
C58 C 0.6405(10) 0.8064(15) 0.2038(11) 0.089(5) Uani 0.5 1 d . U P . .
C57 C 0.7020(10) 0.8133(19) 0.2157(11) 0.115(6) Uani 0.5 1 d . U P . .
H57A H 0.709031 0.790674 0.169173 0.172 Uiso 0.5 1 calc R U P . .
H57B H 0.723154 0.784579 0.264120 0.172 Uiso 0.5 1 calc R U P . .
H57C H 0.712752 0.868896 0.221192 0.172 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P4 2.3028(12) . ?
Au1 P2 2.3304(13) . ?
P4 C47 1.813(5) . ?
P4 C41 1.821(5) . ?
P4 C35 1.819(5) . ?
P2 P1 2.2098(19) . ?
P2 P3 2.207(2) . ?
P1 C1 1.844(5) . ?
P1 C12 1.865(6) . ?
P3 C18 1.841(6) . ?
P3 C29 1.866(6) . ?
S1 O1 1.444(5) . ?
S1 O2 1.443(5) . ?
S1 O3 1.426(5) . ?
S1 C53 1.820(7) . ?
Cl1 C55 1.751(10) . ?
Cl2 C55 1.732(10) . ?
S2A O6A 1.413(13) . ?
S2A O4A 1.450(10) . ?
S2A O5A 1.458(11) . ?
S2A C54A 1.813(13) . ?
N1 C5 1.390(7) . ?
N1 C2 1.494(7) . ?
N1 C1 1.346(7) . ?
N2 C7 1.387(7) . ?
N2 C1 1.357(7) . ?
N2 C9 1.504(7) . ?
F1 C53 1.342(8) . ?
F2 C53 1.329(9) . ?
F3 C53 1.318(9) . ?
N3 C18 1.344(8) . ?
N3 C22 1.368(8) . ?
N3 C19 1.491(8) . ?
C7 C5 1.358(8) . ?
C7 C8 1.483(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(8) . ?
C38 C37 1.396(8) . ?
N4 C18 1.357(7) . ?
N4 C24 1.388(9) . ?
N4 C26 1.502(9) . ?
C48 H48 0.9300 . ?
C48 C47 1.401(7) . ?
C48 C49 1.388(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(8) . ?
C45 C44 1.389(8) . ?
C47 C52 1.392(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.381(9) . ?
C41 C46 1.397(7) . ?
C41 C42 1.379(7) . ?
C5 C6 1.490(8) . ?
C46 H46 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.391(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.390(7) . ?
C2 H2 0.9800 . ?
C2 C4 1.520(8) . ?
C2 C3 1.519(8) . ?
C37 H37 0.9300 . ?
C37 C36 1.398(7) . ?
C52 H52 0.9300 . ?
C52 C51 1.386(8) . ?
C44 H44 0.9300 . ?
C44 C43 1.387(8) . ?
C40 H40 0.9300 . ?
C40 C35 1.403(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C35 C36 1.386(7) . ?
C36 H36 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.391(9) . ?
C43 H43 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C9 1.524(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.535(8) . ?
C30 C31 1.518(10) . ?
C51 H51 0.9300 . ?
C12 H12 0.9800 . ?
C12 C13 1.542(9) . ?
C12 C17 1.524(9) . ?
C9 H9 0.9800 . ?
C9 C10 1.518(8) . ?
C29 H29 0.9800 . ?
C29 C34 1.516(9) . ?
C22 C24 1.360(10) . ?
C22 C23 1.501(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
F4A C54A 1.251(18) . ?
F6A C54A 1.49(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.530(9) . ?
C24 C25 1.505(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.526(9) . ?
C19 H19 0.9800 . ?
C19 C21 1.550(10) . ?
C19 C20 1.507(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C28 1.539(12) . ?
C26 C27 1.515(12) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.505(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.504(13) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.520(12) . ?
C33 C32 1.506(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.513(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
F5A C54A 1.413(18) . ?
C54B S2B 1.68(4) . ?
C54B F4B 1.30(5) . ?
C54B F5B 1.26(4) . ?
C54B F6B 1.35(3) . ?
S2B O6B 1.59(3) . ?
S2B O5B 1.34(3) . ?
S2B O4B 1.46(3) . ?
Cl3 C56 1.64(3) . ?
Cl4 C56 1.66(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
N5 C58 0.98(3) . ?
C58 C57 1.52(3) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P4 Au1 P2 172.39(5) . . ?
C47 P4 Au1 111.16(17) . . ?
C47 P4 C41 104.9(2) . . ?
C47 P4 C35 106.7(2) . . ?
C41 P4 Au1 114.56(16) . . ?
C35 P4 Au1 111.60(17) . . ?
C35 P4 C41 107.4(2) . . ?
P1 P2 Au1 102.46(6) . . ?
P3 P2 Au1 109.79(7) . . ?
P3 P2 P1 91.21(7) . . ?
C1 P1 P2 102.60(17) . . ?
C1 P1 C12 103.2(3) . . ?
C12 P1 P2 104.5(2) . . ?
C18 P3 P2 100.9(2) . . ?
C18 P3 C29 101.3(3) . . ?
C29 P3 P2 111.7(2) . . ?
O1 S1 C53 103.3(3) . . ?
O2 S1 O1 114.6(3) . . ?
O2 S1 C53 102.4(4) . . ?
O3 S1 O1 115.6(4) . . ?
O3 S1 O2 116.0(4) . . ?
O3 S1 C53 101.9(4) . . ?
O6A S2A O4A 116.2(7) . . ?
O6A S2A O5A 113.6(7) . . ?
O6A S2A C54A 102.6(7) . . ?
O4A S2A O5A 115.5(6) . . ?
O4A S2A C54A 105.2(7) . . ?
O5A S2A C54A 101.3(7) . . ?
C5 N1 C2 126.3(5) . . ?
C1 N1 C5 109.4(5) . . ?
C1 N1 C2 124.0(5) . . ?
C7 N2 C9 127.1(5) . . ?
C1 N2 C7 109.2(4) . . ?
C1 N2 C9 123.6(5) . . ?
C18 N3 C22 110.1(5) . . ?
C18 N3 C19 122.9(5) . . ?
C22 N3 C19 127.0(5) . . ?
N2 C7 C8 125.3(5) . . ?
C5 C7 N2 107.2(5) . . ?
C5 C7 C8 127.5(6) . . ?
C39 C38 H38 120.2 . . ?
C39 C38 C37 119.6(5) . . ?
C37 C38 H38 120.2 . . ?
C18 N4 C24 109.3(6) . . ?
C18 N4 C26 123.8(5) . . ?
C24 N4 C26 126.9(6) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C47 120.0(5) . . ?
C46 C45 H45 119.7 . . ?
C46 C45 C44 120.5(5) . . ?
C44 C45 H45 119.7 . . ?
C48 C47 P4 121.4(4) . . ?
C52 C47 P4 119.6(4) . . ?
C52 C47 C48 118.9(5) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(5) . . ?
C50 C49 H49 119.9 . . ?
C46 C41 P4 118.3(4) . . ?
C42 C41 P4 122.1(4) . . ?
C42 C41 C46 119.4(5) . . ?
N1 C5 C6 125.6(5) . . ?
C7 C5 N1 107.1(5) . . ?
C7 C5 C6 127.3(5) . . ?
C45 C46 C41 119.9(5) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(5) . . ?
C43 C42 H42 119.6 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(5) . . ?
C40 C39 H39 119.6 . . ?
N1 C2 H2 106.6 . . ?
N1 C2 C4 110.5(4) . . ?
N1 C2 C3 111.8(5) . . ?
C4 C2 H2 106.6 . . ?
C3 C2 H2 106.6 . . ?
C3 C2 C4 114.2(5) . . ?
C38 C37 H37 120.1 . . ?
C38 C37 C36 119.8(5) . . ?
C36 C37 H37 120.1 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 121.1(5) . . ?
C51 C52 H52 119.5 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.6(5) . . ?
C43 C44 H44 120.2 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C35 119.7(5) . . ?
C35 C40 H40 120.1 . . ?
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 . . ?
N1 C1 P1 121.0(4) . . ?
N1 C1 N2 107.2(5) . . ?
N2 C1 P1 131.6(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 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C40 C35 P4 121.2(4) . . ?
C36 C35 P4 119.2(4) . . ?
C36 C35 C40 119.5(5) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.5(5) . . ?
C51 C50 H50 119.7 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(5) . . ?
C44 C43 H43 120.1 . . ?
N3 C18 P3 131.8(4) . . ?
N3 C18 N4 106.6(5) . . ?
N4 C18 P3 121.6(5) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C31 C30 C29 110.4(6) . . ?
C52 C51 C50 119.2(5) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
P1 C12 H12 109.7 . . ?
C13 C12 P1 108.2(5) . . ?
C13 C12 H12 109.7 . . ?
C17 C12 P1 109.0(4) . . ?
C17 C12 H12 109.7 . . ?
C17 C12 C13 110.5(5) . . ?
N2 C9 C11 110.8(5) . . ?
N2 C9 H9 107.0 . . ?
N2 C9 C10 111.1(5) . . ?
C11 C9 H9 107.0 . . ?
C10 C9 C11 113.6(5) . . ?
C10 C9 H9 107.0 . . ?
P3 C29 H29 109.3 . . ?
C30 C29 P3 108.1(4) . . ?
C30 C29 H29 109.3 . . ?
C34 C29 P3 110.3(5) . . ?
C34 C29 C30 110.4(5) . . ?
C34 C29 H29 109.3 . . ?
N3 C22 C23 125.4(7) . . ?
C24 C22 N3 107.5(6) . . ?
C24 C22 C23 127.1(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 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 C12 110.2(6) . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N4 C24 C25 124.8(7) . . ?
C22 C24 N4 106.5(6) . . ?
C22 C24 C25 128.6(7) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 C16 110.5(6) . . ?
H17A C17 H17B 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
N3 C19 H19 106.3 . . ?
N3 C19 C21 110.7(6) . . ?
N3 C19 C20 112.7(6) . . ?
C21 C19 H19 106.3 . . ?
C20 C19 H19 106.3 . . ?
C20 C19 C21 114.0(6) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F1 C53 S1 111.1(5) . . ?
F2 C53 S1 112.4(5) . . ?
F2 C53 F1 105.5(6) . . ?
F3 C53 S1 112.0(5) . . ?
F3 C53 F1 108.4(6) . . ?
F3 C53 F2 107.1(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C26 H26 106.0 . . ?
N4 C26 C28 112.2(7) . . ?
N4 C26 C27 111.1(7) . . ?
C28 C26 H26 106.0 . . ?
C27 C26 H26 106.0 . . ?
C27 C26 C28 114.7(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 C30 111.1(6) . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C15 C16 C17 111.5(7) . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C32 C33 C34 112.4(8) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C16 C15 C14 111.6(6) . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 C13 110.8(6) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C29 C34 C33 110.7(6) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
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 . . ?
C31 C32 C33 111.8(6) . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
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 . . ?
Cl1 C55 H55A 109.0 . . ?
Cl1 C55 H55B 109.0 . . ?
Cl2 C55 Cl1 112.8(6) . . ?
Cl2 C55 H55A 109.0 . . ?
Cl2 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
F4A C54A S2A 116.2(13) . . ?
F4A C54A F6A 113.2(13) . . ?
F4A C54A F5A 109.6(11) . . ?
F6A C54A S2A 108.1(9) . . ?
F5A C54A S2A 108.1(9) . . ?
F5A C54A F6A 100.3(15) . . ?
F4B C54B S2B 100(3) . . ?
F4B C54B F6B 101(3) . . ?
F5B C54B S2B 117(3) . . ?
F5B C54B F4B 114(3) . . ?
F5B C54B F6B 106(3) . . ?
F6B C54B S2B 118(2) . . ?
O6B S2B C54B 102(2) . . ?
O5B S2B C54B 109.6(19) . . ?
O5B S2B O6B 104(2) . . ?
O5B S2B O4B 111(2) . . ?
O4B S2B C54B 106.7(17) . . ?
O4B S2B O6B 123.6(18) . . ?
Cl3 C56 Cl4 120.2(13) . . ?
Cl3 C56 H56A 107.3 . . ?
Cl3 C56 H56B 107.3 . . ?
Cl4 C56 H56A 107.3 . . ?
Cl4 C56 H56B 107.3 . . ?
H56A C56 H56B 106.9 . . ?
N5 C58 C57 171(3) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

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
Au1 P4 C47 C48 173.7(3) . . . . ?
Au1 P4 C47 C52 -7.8(4) . . . . ?
Au1 P4 C41 C46 -75.9(4) . . . . ?
Au1 P4 C41 C42 98.6(4) . . . . ?
Au1 P4 C35 C40 -173.7(4) . . . . ?
Au1 P4 C35 C36 8.9(5) . . . . ?
P4 C47 C52 C51 -177.9(4) . . . . ?
P4 C41 C46 C45 176.1(4) . . . . ?
P4 C41 C42 C43 -175.3(4) . . . . ?
P4 C35 C36 C37 177.4(4) . . . . ?
P2 P1 C1 N1 -123.9(4) . . . . ?
P2 P1 C1 N2 61.9(5) . . . . ?
P2 P1 C12 C13 66.0(4) . . . . ?
P2 P1 C12 C17 -173.8(4) . . . . ?
P2 P3 C18 N3 56.9(6) . . . . ?
P2 P3 C18 N4 -124.4(5) . . . . ?
P2 P3 C29 C30 72.1(4) . . . . ?
P2 P3 C29 C34 -167.0(4) . . . . ?
P1 C12 C13 C14 176.2(5) . . . . ?
P1 C12 C17 C16 -175.1(5) . . . . ?
P3 C29 C34 C33 -175.5(6) . . . . ?
N2 C7 C5 N1 -0.4(6) . . . . ?
N2 C7 C5 C6 -177.5(5) . . . . ?
O1 S1 C53 F1 -60.6(6) . . . . ?
O1 S1 C53 F2 -178.5(5) . . . . ?
O1 S1 C53 F3 60.9(6) . . . . ?
N3 C22 C24 N4 -0.8(8) . . . . ?
N3 C22 C24 C25 -178.4(8) . . . . ?
O2 S1 C53 F1 58.8(6) . . . . ?
O2 S1 C53 F2 -59.1(6) . . . . ?
O2 S1 C53 F3 -179.8(5) . . . . ?
C7 N2 C1 P1 174.0(4) . . . . ?
C7 N2 C1 N1 -0.8(6) . . . . ?
C7 N2 C9 C11 56.8(7) . . . . ?
C7 N2 C9 C10 -70.4(7) . . . . ?
C38 C39 C40 C35 -0.4(8) . . . . ?
C38 C37 C36 C35 -0.2(8) . . . . ?
C48 C47 C52 C51 0.7(7) . . . . ?
C48 C49 C50 C51 -0.7(8) . . . . ?
C45 C44 C43 C42 0.6(9) . . . . ?
C47 P4 C41 C46 46.3(4) . . . . ?
C47 P4 C41 C42 -139.3(4) . . . . ?
C47 P4 C35 C40 64.7(5) . . . . ?
C47 P4 C35 C36 -112.8(4) . . . . ?
C47 C48 C49 C50 1.8(8) . . . . ?
C47 C52 C51 C50 0.5(8) . . . . ?
C49 C48 C47 P4 176.7(4) . . . . ?
C49 C48 C47 C52 -1.8(7) . . . . ?
C49 C50 C51 C52 -0.5(8) . . . . ?
C41 P4 C47 C48 49.3(4) . . . . ?
C41 P4 C47 C52 -132.2(4) . . . . ?
C41 P4 C35 C40 -47.3(5) . . . . ?
C41 P4 C35 C36 135.2(4) . . . . ?
C41 C42 C43 C44 -0.1(9) . . . . ?
C5 N1 C2 C4 -65.6(7) . . . . ?
C5 N1 C2 C3 62.8(7) . . . . ?
C5 N1 C1 P1 -174.9(4) . . . . ?
C5 N1 C1 N2 0.6(6) . . . . ?
C46 C45 C44 C43 0.0(9) . . . . ?
C46 C41 C42 C43 -1.0(8) . . . . ?
C42 C41 C46 C45 1.5(8) . . . . ?
C39 C38 C37 C36 0.2(8) . . . . ?
C39 C40 C35 P4 -177.1(4) . . . . ?
C39 C40 C35 C36 0.4(8) . . . . ?
C2 N1 C5 C7 174.0(5) . . . . ?
C2 N1 C5 C6 -8.9(8) . . . . ?
C2 N1 C1 P1 10.9(7) . . . . ?
C2 N1 C1 N2 -173.6(4) . . . . ?
C37 C38 C39 C40 0.1(8) . . . . ?
C44 C45 C46 C41 -1.1(8) . . . . ?
C40 C35 C36 C37 -0.1(8) . . . . ?
O3 S1 C53 F1 179.1(6) . . . . ?
O3 S1 C53 F2 61.2(6) . . . . ?
O3 S1 C53 F3 -59.4(6) . . . . ?
C1 P1 C12 C13 173.0(4) . . . . ?
C1 P1 C12 C17 -66.9(5) . . . . ?
C1 N1 C5 C7 -0.1(6) . . . . ?
C1 N1 C5 C6 177.0(5) . . . . ?
C1 N1 C2 C4 107.6(6) . . . . ?
C1 N1 C2 C3 -124.0(6) . . . . ?
C1 N2 C7 C5 0.8(6) . . . . ?
C1 N2 C7 C8 -178.8(5) . . . . ?
C1 N2 C9 C11 -118.5(6) . . . . ?
C1 N2 C9 C10 114.2(6) . . . . ?
C8 C7 C5 N1 179.1(5) . . . . ?
C8 C7 C5 C6 2.1(10) . . . . ?
C35 P4 C47 C48 -64.4(4) . . . . ?
C35 P4 C47 C52 114.1(4) . . . . ?
C35 P4 C41 C46 159.6(4) . . . . ?
C35 P4 C41 C42 -26.0(5) . . . . ?
C18 P3 C29 C30 178.8(4) . . . . ?
C18 P3 C29 C34 -60.3(5) . . . . ?
C18 N3 C22 C24 0.3(8) . . . . ?
C18 N3 C22 C23 -178.7(8) . . . . ?
C18 N3 C19 C21 110.1(7) . . . . ?
C18 N3 C19 C20 -120.9(7) . . . . ?
C18 N4 C24 C22 1.0(8) . . . . ?
C18 N4 C24 C25 178.7(7) . . . . ?
C18 N4 C26 C28 119.4(8) . . . . ?
C18 N4 C26 C27 -110.7(8) . . . . ?
C30 C29 C34 C33 -56.0(8) . . . . ?
C30 C31 C32 C33 54.9(10) . . . . ?
C12 P1 C1 N1 127.7(4) . . . . ?
C12 P1 C1 N2 -46.5(6) . . . . ?
C12 C13 C14 C15 -56.6(9) . . . . ?
C12 C17 C16 C15 56.1(9) . . . . ?
C9 N2 C7 C5 -175.1(5) . . . . ?
C9 N2 C7 C8 5.3(9) . . . . ?
C9 N2 C1 P1 -9.9(8) . . . . ?
C9 N2 C1 N1 175.2(4) . . . . ?
C29 P3 C18 N3 -58.1(7) . . . . ?
C29 P3 C18 N4 120.6(5) . . . . ?
C29 C30 C31 C32 -56.7(8) . . . . ?
C22 N3 C18 P3 179.2(5) . . . . ?
C22 N3 C18 N4 0.3(7) . . . . ?
C22 N3 C19 C21 -69.6(8) . . . . ?
C22 N3 C19 C20 59.4(9) . . . . ?
C13 C12 C17 C16 -56.4(8) . . . . ?
C24 N4 C18 P3 -179.8(5) . . . . ?
C24 N4 C18 N3 -0.8(7) . . . . ?
C24 N4 C26 C28 -61.8(10) . . . . ?
C24 N4 C26 C27 68.1(9) . . . . ?
C17 C12 C13 C14 57.0(7) . . . . ?
C17 C16 C15 C14 -56.2(10) . . . . ?
C19 N3 C18 P3 -0.5(10) . . . . ?
C19 N3 C18 N4 -179.4(6) . . . . ?
C19 N3 C22 C24 -180.0(6) . . . . ?
C19 N3 C22 C23 1.0(12) . . . . ?
O6A S2A C54A F4A 67.1(12) . . . . ?
O6A S2A C54A F6A -61.4(13) . . . . ?
O6A S2A C54A F5A -169.2(12) . . . . ?
C26 N4 C18 P3 -0.9(9) . . . . ?
C26 N4 C18 N3 178.1(6) . . . . ?
C26 N4 C24 C22 -177.9(7) . . . . ?
C26 N4 C24 C25 -0.2(12) . . . . ?
C23 C22 C24 N4 178.2(8) . . . . ?
C23 C22 C24 C25 0.6(14) . . . . ?
C31 C30 C29 P3 178.4(4) . . . . ?
C31 C30 C29 C34 57.6(7) . . . . ?
C16 C15 C14 C13 56.5(10) . . . . ?
C34 C33 C32 C31 -53.9(11) . . . . ?
C32 C33 C34 C29 54.5(10) . . . . ?
O4A S2A C54A F4A -171.0(10) . . . . ?
O4A S2A C54A F6A 60.5(13) . . . . ?
O4A S2A C54A F5A -47.3(13) . . . . ?
O5A S2A C54A F4A -50.5(12) . . . . ?
O5A S2A C54A F6A -178.9(12) . . . . ?
O5A S2A C54A F5A 73.3(13) . . . . ?
F4B C54B S2B O6B -166(2) . . . . ?
F4B C54B S2B O5B -57(3) . . . . ?
F4B C54B S2B O4B 63(3) . . . . ?
F5B C54B S2B O6B 70(3) . . . . ?
F5B C54B S2B O5B 179(3) . . . . ?
F5B C54B S2B O4B -60(4) . . . . ?
F6B C54B S2B O6B -58(4) . . . . ?
F6B C54B S2B O5B 51(4) . . . . ?
F6B C54B S2B O4B 171(3) . . . . ?

_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 2.499
_oxdiff_exptl_absorpt_empirical_full_min 0.552
####################################################################### 
# 
# 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_jjw1213
_database_code_depnum_ccdc_archive 'CCDC 2524568'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2020-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C70 H92 N4 P4 Pd2, 1.728(C F3 O3 S), C4 H10 O, 1.424(C6 H4 F2), C3.729 H2.305 F1.97 O0.817 S0.272'
_chemical_formula_sum            'C88 H110 F10 N4 O7 P4 Pd2 S2'
_chemical_formula_weight         1926.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         C88H110F10N4O7P4Pd2S2
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.0433(3)
_cell_length_b                   16.79110(10)
_cell_length_c                   23.4811(2)
_cell_angle_alpha                90
_cell_angle_beta                 121.4210(10)
_cell_angle_gamma                90
_cell_volume                     8762.45(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21046
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3010
_cell_measurement_theta_min      3.2820
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    5.096
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3984
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 -8 -6 0.0497
16 0 -12 0.0782
6 8 4 0.0421
0 9 8 0.0326
9 -9 -4 0.0422
-3 6 12 0.0389
0 -5 -12 0.0451
0 4 -5 0.0459
-13 3 -2 0.0616
-15 -5 8 0.0541
1 -7 9 0.0371
15 1 -3 0.0526
1 11 1 0.0279
-7 -5 -7 0.0383
-2 -9 -7 0.0293
-9 2 15 0.0433
0 -1 13 0.0331
-11 -7 -1 0.0364
1 -11 3 0.0275

_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
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
11.6517 -7.8830 -5.9692 -0.0174 -0.7310 0.6821
15.6927 -0.0614 -12.1965 0.7338 -0.5613 0.3828
6.0039 8.3598 4.1297 0.5729 0.7488 0.3332
-0.3924 8.7987 7.8563 0.3312 0.9381 0.1014
8.5284 -9.4053 -3.6635 -0.2550 -0.7185 0.6471
-2.6448 6.3677 11.6036 0.0244 0.9746 0.2228
0.4543 -5.3516 -11.5427 -0.0227 -0.9204 -0.3904
0.0000 4.0000 -5.0000 0.3745 -0.0172 -0.3765
-13.0001 3.0000 -2.0001 -0.1166 0.0157 -1.0208
-15.0002 -5.0000 7.9999 -0.9199 0.0406 -0.3951
1.0000 -7.0000 9.0000 -0.6346 0.0479 0.7351
15.0001 1.0000 -2.9999 0.5454 -0.0234 0.7715
0.9998 11.0000 1.0000 0.6800 0.7224 -0.2250
-6.9998 -5.0000 -7.0000 -0.3194 -0.6991 -0.6455
-1.9998 -9.0000 -6.9999 -0.4304 -0.9173 -0.2040
-9.0004 2.0000 14.9999 -0.5042 0.8560 0.1251
-0.0002 -1.0000 12.9999 -0.3939 0.6137 0.6889
-10.9999 -7.0000 -1.0000 -0.7046 -0.5281 -0.5345
1.0001 -11.0000 3.0000 -0.7279 -0.5054 0.5547

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.803
_diffrn_reflns_theta_min         3.299
_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 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  -3.00   0.50    4.50    --  -38.50  31.00 -90.00   72
  2  ω   -112.00 -15.00   0.50    4.50    --  -38.50 -31.00 109.00  194
  3  ω      1.00  27.00   0.50    4.50    --  -38.50  31.00 -90.00   52
  4  ω     21.00 117.00   0.50    4.50    --   42.50  31.00 -90.00  192
  5  ω    117.00 172.00   0.50   18.00    --  111.00  31.00 -90.00  110
  6  ω     41.00 124.00   0.50   18.00    --  111.00 -31.00 109.00  166
  7  ω    -33.00  -8.00   0.50    4.50    --  -38.50 125.00 -60.00   50
  8  ω    -82.00 -10.00   0.50    4.50    --  -38.50 125.00 -90.00  144
  9  ω    -55.00  -9.00   0.50    4.50    --  -38.50 125.00   0.00   92
 10  ω     31.00  96.00   0.50    4.50    --   42.50-125.00-180.00  130
 11  ω     -7.00  18.00   0.50    4.50    --   42.50 -31.00 109.00   50
 12  ω     98.00 129.00   0.50   18.00    --  111.00  45.00 -60.00   62
 13  ω    112.00 139.00   0.50   18.00    --  111.00 125.00-150.00   54
 14  ω     86.00 141.00   0.50   18.00    --  111.00 -77.00-150.00  110
 15  ω     50.00 112.00   0.50   18.00    --  111.00-125.00  30.00  124
 16  ω     70.00  97.00   0.50   18.00    --  111.00 -61.00 150.00   54
 17  ω    111.00 176.00   0.50   18.00    --  111.00  77.00  30.00  130
 18  ω    105.00 156.00   0.50   18.00    --  111.00  77.00-180.00  102
 19  ω    130.00 157.00   0.50   18.00    --  111.00  77.00-150.00   54
 20  ω     47.00 127.00   0.50   18.00    --  111.00 -45.00   0.00  160
 21  ω     39.00  92.00   0.50   18.00    --  111.00 -30.00 -90.00  106
 22  ω     58.00 108.00   0.50   18.00    --  111.00-108.00-162.32  100
 23  ω     42.00 112.00   0.50   18.00    --  111.00-125.00 -30.00  140
 24  ω    129.00 172.00   0.50   18.00    --  111.00  77.00 150.00   86
 25  ω    131.00 167.00   0.50   18.00    --  111.00  45.00 -60.00   72
 26  ω    107.00 138.00   0.50   18.00    --  111.00 -61.00 150.00   62
 27  ω     68.00 107.00   0.50   18.00    --  111.00 -94.00  90.00   78
 28  ω     90.00 165.00   0.50   18.00    --  111.00  45.00 -30.00  150
 29  ω     97.00 133.00   0.50   18.00    --  111.00 -61.00  30.00   72
 30  ω     79.00 106.00   0.50   18.00    --  111.00 -94.00   0.00   54
 31  ω     80.00  91.00   0.50   18.00    --  111.00-125.00-150.00   22
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0271365000
_diffrn_orient_matrix_UB_12      0.0616712000
_diffrn_orient_matrix_UB_13      -0.0255569000
_diffrn_orient_matrix_UB_21      0.0047773000
_diffrn_orient_matrix_UB_22      0.0605209000
_diffrn_orient_matrix_UB_23      0.0518646000
_diffrn_orient_matrix_UB_31      0.0636160000
_diffrn_orient_matrix_UB_32      -0.0308371000
_diffrn_orient_matrix_UB_33      0.0506226000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                8436
_reflns_number_total             9092
_reflns_odcompleteness_completeness 99.33
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9092
_refine_ls_number_restraints     911
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0795P)²+12.3114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1188
_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
F1A \\sim F2A \\sim C37B \\sim C38B \\sim C39B \\sim C40B \\sim C41B \\sim C42B
\\sim F1B \\sim F2B \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A
\\sim C42A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
S1A \\sim F3A \\sim F4A \\sim F5A \\sim O1A \\sim O2A \\sim O3A \\sim C36A
\\sim S1B \\sim F3B \\sim F4B \\sim F5B \\sim O1B \\sim O2B \\sim O3B \\sim
C36B: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.01 within
3A
3. Rigid body (RIGU) restrains
 F1A, F2A, C37B, C38B, C39B, C40B, C41B, C42B, F1B, F2B, C37A, C38A, C39A,
 C40A, C41A, C42A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1A, F3A, F4A, F5A, O1A, O2A, O3A, C36A, S1B, F3B, F4B, F5B, O1B, O2B, O3B,
 C36B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F2A)=Sof(C42B)=Sof(H42B)=Sof(C37B)=Sof(C38B)=Sof(C39B)=Sof(H39B)=
 Sof(C40B)=Sof(H40B)=Sof(C41B)=Sof(H41B)=Sof(F1A)=1-FVAR(1)
 Sof(F2B)=Sof(F1B)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42A)=
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(C39A)=FVAR(1)
 Sof(S1B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(C36B)=Sof(F3B)=Sof(F5B)=Sof(F4B)=1-
 FVAR(2)
 Sof(S1A)=Sof(F4A)=Sof(F3A)=Sof(O3A)=Sof(F5A)=Sof(O1A)=Sof(O2A)=Sof(C36A)=
 FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C12(H12), C9(H9)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C15(H15A,
 H15B), C43(H43A,H43B)
5.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C29(H29), C35(H35), C27(H27), C25(H25), C23(H23), C31(H31),
 C34(H34), C28(H28), C33(H33), C32(H32), C19(H19), C22(H22), C20(H20), C21(H21),
  C40A(H40A), C41A(H41A), C42A(H42A), C37A(H37A), C42B(H42B), C39B(H39B),
 C40B(H40B), C41B(H41B)
5.d Fitted hexagon refined as free rotating group:
 C40A(C41A,C42A,C37A,C38A,C39A), C42B(C37B,C38B,C39B,C40B,C41B)
5.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C4(H4A,H4B,H4C),
 C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), 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
Pd1 Pd 0.33377(2) 0.64702(2) 0.56467(2) 0.02014(8) Uani 1 1 d . . . . .
P1 P 0.24151(3) 0.69985(4) 0.53943(3) 0.02107(13) Uani 1 1 d . . . . .
P2 P 0.40423(3) 0.58477(4) 0.54758(3) 0.02228(14) Uani 1 1 d . . . . .
S1A S 1.09918(5) 0.56092(5) 0.93153(5) 0.0374(3) Uani 0.864(3) 1 d . U P A 1
O4 O 1.250000 0.30399(19) 1.000000 0.0466(8) Uani 1 2 d S T P . .
F4A F 1.09942(19) 0.5541(3) 1.0430(3) 0.0527(9) Uani 0.864(3) 1 d . U P A 1
F3A F 1.04531(16) 0.4635(2) 0.97190(18) 0.0546(8) Uani 0.864(3) 1 d . U P A 1
O3A O 1.1093(2) 0.6444(4) 0.9387(4) 0.0420(9) Uani 0.864(3) 1 d . U P A 1
N1 N 0.37137(10) 0.57107(14) 0.69873(12) 0.0276(5) Uani 1 1 d . . . . .
N2 N 0.42758(10) 0.67318(14) 0.71330(11) 0.0246(4) Uani 1 1 d . . . . .
F5A F 1.01257(11) 0.58745(18) 0.95441(14) 0.0553(6) Uani 0.864(3) 1 d . U P A 1
C1 C 0.38049(12) 0.63062(16) 0.66661(12) 0.0232(5) Uani 1 1 d . . . . .
O1A O 1.05501(18) 0.5345(2) 0.86465(18) 0.0516(8) Uani 0.864(3) 1 d . U P A 1
C24 C 0.48280(12) 0.57494(15) 0.61538(13) 0.0252(5) Uani 1 1 d . . . . .
C26 C 0.55365(13) 0.53408(16) 0.72873(14) 0.0298(5) Uani 1 1 d . . . . .
H26 H 0.561322 0.512297 0.768846 0.036 Uiso 1 1 calc R U . . .
C30 C 0.40951(12) 0.63028(17) 0.48040(13) 0.0254(5) Uani 1 1 d . . . . .
C29 C 0.53063(12) 0.59884(16) 0.60824(14) 0.0270(5) Uani 1 1 d . . . . .
H29 H 0.523120 0.620287 0.568084 0.032 Uiso 1 1 calc R U . . .
C18 C 0.38381(12) 0.48076(16) 0.52334(13) 0.0261(5) Uani 1 1 d . . . . .
C2 C 0.32391(13) 0.51044(17) 0.66325(15) 0.0317(6) Uani 1 1 d . . . . .
H2 H 0.304516 0.522591 0.615580 0.038 Uiso 1 1 calc R U . . .
C35 C 0.42104(12) 0.71238(17) 0.48492(14) 0.0283(5) Uani 1 1 d . . . . .
H35 H 0.425754 0.741272 0.521144 0.034 Uiso 1 1 calc R U . . .
C27 C 0.60111(13) 0.55887(17) 0.72165(15) 0.0324(6) Uani 1 1 d . . . . .
H27 H 0.640547 0.554258 0.757295 0.039 Uiso 1 1 calc R U . . .
C7 C 0.44939(13) 0.63898(17) 0.77622(15) 0.0297(6) Uani 1 1 d . . . . .
C25 C 0.49498(12) 0.54205(16) 0.67568(14) 0.0274(5) Uani 1 1 d . . . . .
H25 H 0.463345 0.525255 0.680371 0.033 Uiso 1 1 calc R U . . .
C23 C 0.42679(13) 0.42490(17) 0.53132(15) 0.0319(6) Uani 1 1 d . . . . .
H23 H 0.466531 0.440672 0.549104 0.038 Uiso 1 1 calc R U . . .
C31 C 0.40246(12) 0.58773(17) 0.42589(14) 0.0275(5) Uani 1 1 d . . . . .
H31 H 0.395170 0.533211 0.422814 0.033 Uiso 1 1 calc R U . . .
C10 C 0.43508(14) 0.81937(18) 0.73301(15) 0.0327(6) Uani 1 1 d . . . . .
H10A H 0.397238 0.811955 0.730118 0.049 Uiso 1 1 calc R U . . .
H10B H 0.434333 0.868536 0.711722 0.049 Uiso 1 1 calc R U . . .
H10C H 0.466839 0.821029 0.779063 0.049 Uiso 1 1 calc R U . . .
C17 C 0.27813(14) 0.85264(15) 0.59428(15) 0.0281(6) Uani 1 1 d . . . . .
H17A H 0.273798 0.870627 0.552733 0.034 Uiso 1 1 calc R U . . .
H17B H 0.318165 0.830463 0.621800 0.034 Uiso 1 1 calc R U . . .
C34 C 0.42537(13) 0.75015(18) 0.43518(15) 0.0331(6) Uani 1 1 d . . . . .
H34 H 0.433552 0.804420 0.438350 0.040 Uiso 1 1 calc R U . . .
C12 C 0.23116(11) 0.78835(15) 0.57971(12) 0.0224(5) Uani 1 1 d . . . . .
H12 H 0.191125 0.810621 0.549312 0.027 Uiso 1 1 calc R U . . .
C9 C 0.44595(12) 0.75034(16) 0.69823(14) 0.0274(5) Uani 1 1 d . . . . .
H9 H 0.419783 0.759197 0.650112 0.033 Uiso 1 1 calc R U . . .
C3 C 0.27495(14) 0.5169(2) 0.68039(18) 0.0395(7) Uani 1 1 d . . . . .
H3A H 0.243752 0.478938 0.654538 0.059 Uiso 1 1 calc R U . . .
H3B H 0.258311 0.569702 0.670363 0.059 Uiso 1 1 calc R U . . .
H3C H 0.292022 0.506277 0.727034 0.059 Uiso 1 1 calc R U . . .
C28 C 0.58959(12) 0.59032(17) 0.66165(15) 0.0309(6) Uani 1 1 d . . . . .
H28 H 0.621431 0.605902 0.656898 0.037 Uiso 1 1 calc R U . . .
C33 C 0.41756(13) 0.7074(2) 0.38055(15) 0.0352(6) Uani 1 1 d . . . . .
H33 H 0.419941 0.733267 0.346982 0.042 Uiso 1 1 calc R U . . .
C13 C 0.23412(13) 0.76157(17) 0.64380(14) 0.0290(5) Uani 1 1 d . . . . .
H13A H 0.272977 0.737534 0.673911 0.035 Uiso 1 1 calc R U . . .
H13B H 0.203267 0.721949 0.633142 0.035 Uiso 1 1 calc R U . . .
C14 C 0.22467(14) 0.83328(19) 0.67781(15) 0.0333(6) Uani 1 1 d . . . . .
H14A H 0.184645 0.854823 0.648825 0.040 Uiso 1 1 calc R U . . .
H14B H 0.227720 0.816129 0.718917 0.040 Uiso 1 1 calc R U . . .
C32 C 0.40631(13) 0.6268(2) 0.37601(15) 0.0328(6) Uani 1 1 d . . . . .
H32 H 0.401267 0.598396 0.339439 0.039 Uiso 1 1 calc R U . . .
C11 C 0.51047(13) 0.75143(18) 0.71365(16) 0.0339(6) Uani 1 1 d . . . . .
H11A H 0.517853 0.800611 0.698288 0.051 Uiso 1 1 calc R U . . .
H11B H 0.516461 0.707649 0.691442 0.051 Uiso 1 1 calc R U . . .
H11C H 0.537742 0.746706 0.760945 0.051 Uiso 1 1 calc R U . . .
C5 C 0.41346(13) 0.57581(18) 0.76700(15) 0.0329(6) Uani 1 1 d . . . . .
C19 C 0.32454(13) 0.45621(18) 0.49732(16) 0.0334(6) Uani 1 1 d . . . . .
H19 H 0.295490 0.492793 0.491845 0.040 Uiso 1 1 calc R U . . .
C4 C 0.35051(16) 0.42730(19) 0.67271(19) 0.0414(7) Uani 1 1 d . . . . .
H4A H 0.371590 0.413557 0.719208 0.062 Uiso 1 1 calc R U . . .
H4B H 0.377955 0.426294 0.657025 0.062 Uiso 1 1 calc R U . . .
H4C H 0.318747 0.389620 0.647875 0.062 Uiso 1 1 calc R U . . .
F2B F 0.76245(18) 0.6847(3) 0.7085(3) 0.0822(15) Uani 0.712(7) 1 d . U P B 1
C16 C 0.27041(14) 0.92360(18) 0.63045(16) 0.0356(6) Uani 1 1 d . . . . .
H16A H 0.302505 0.961634 0.642380 0.043 Uiso 1 1 calc R U . . .
H16B H 0.232506 0.949924 0.600448 0.043 Uiso 1 1 calc R U . . .
C8 C 0.50542(15) 0.6638(2) 0.83828(15) 0.0375(6) Uani 1 1 d . . . . .
H8A H 0.506641 0.640088 0.876168 0.056 Uiso 1 1 calc R U . . .
H8B H 0.506095 0.720759 0.842247 0.056 Uiso 1 1 calc R U . . .
H8C H 0.539725 0.646623 0.836518 0.056 Uiso 1 1 calc R U . . .
C22 C 0.41073(16) 0.34602(18) 0.51293(19) 0.0383(7) Uani 1 1 d . . . . .
H22 H 0.439559 0.309403 0.517827 0.046 Uiso 1 1 calc R U . . .
C6 C 0.41698(16) 0.5200(2) 0.81847(17) 0.0459(8) Uani 1 1 d . . . . .
H6A H 0.434353 0.470509 0.816370 0.069 Uiso 1 1 calc R U . . .
H6B H 0.377283 0.510608 0.810157 0.069 Uiso 1 1 calc R U . . .
H6C H 0.441578 0.543097 0.861975 0.069 Uiso 1 1 calc R U . . .
O2A O 1.15340(16) 0.5151(2) 0.9692(2) 0.0614(8) Uani 0.864(3) 1 d . U P A 1
C15 C 0.27140(14) 0.8981(2) 0.69330(15) 0.0366(6) Uani 1 1 d . . . . .
H15A H 0.263166 0.943794 0.712549 0.044 Uiso 1 1 calc R U . . .
H15B H 0.311110 0.878187 0.725829 0.044 Uiso 1 1 calc R U . . .
C20 C 0.30895(15) 0.3772(2) 0.47963(18) 0.0402(7) Uani 1 1 d . . . . .
H20 H 0.269378 0.361078 0.462434 0.048 Uiso 1 1 calc R U . . .
C21 C 0.35186(15) 0.32181(19) 0.48731(18) 0.0392(7) Uani 1 1 d . . . . .
H21 H 0.341056 0.268909 0.475315 0.047 Uiso 1 1 calc R U . . .
C36A C 1.06148(19) 0.5417(3) 0.97689(19) 0.0412(7) Uani 0.864(3) 1 d . U P A 1
C43 C 1.2116(2) 0.3500(2) 0.9425(3) 0.0638(12) Uani 1 1 d . . . . .
H43A H 1.235390 0.387698 0.934447 0.077 Uiso 1 1 calc R U . . .
H43B H 1.183557 0.379785 0.949628 0.077 Uiso 1 1 calc R U . . .
F1B F 0.7358(2) 0.6015(3) 0.7870(4) 0.110(2) Uani 0.712(7) 1 d . U P B 1
C44 C 1.1779(2) 0.2970(3) 0.8835(2) 0.0691(12) Uani 1 1 d . . . . .
H44A H 1.150329 0.328196 0.845391 0.104 Uiso 1 1 calc R U . . .
H44B H 1.155921 0.258163 0.892456 0.104 Uiso 1 1 calc R U . . .
H44C H 1.205659 0.270409 0.874692 0.104 Uiso 1 1 calc R U . . .
C40A C 0.8327(3) 0.6238(4) 0.8821(4) 0.075(2) Uani 0.712(7) 1 d G U P B 1
H40A H 0.823492 0.594291 0.909174 0.091 Uiso 0.712(7) 1 calc R U P B 1
C41A C 0.8890(3) 0.6591(6) 0.9093(3) 0.062(2) Uani 0.712(7) 1 d G U P B 1
H41A H 0.917421 0.653239 0.954441 0.074 Uiso 0.712(7) 1 calc R U P B 1
C42A C 0.90271(19) 0.7033(5) 0.8688(3) 0.0570(19) Uani 0.712(7) 1 d G U P B 1
H42A H 0.940363 0.726910 0.886991 0.068 Uiso 0.712(7) 1 calc R U P B 1
C37A C 0.8602(2) 0.7121(3) 0.8013(3) 0.0539(16) Uani 0.712(7) 1 d G U P B 1
H37A H 0.869378 0.741634 0.774273 0.065 Uiso 0.712(7) 1 calc R U P B 1
C38A C 0.80390(19) 0.6768(3) 0.7742(3) 0.0620(16) Uani 0.712(7) 1 d G U P B 1
C39A C 0.79016(19) 0.6326(3) 0.8146(4) 0.072(2) Uani 0.712(7) 1 d G U P B 1
F2A F 0.8378(5) 0.7339(5) 0.7525(5) 0.071(3) Uani 0.288(7) 1 d . U P B 2
C42B C 0.8907(6) 0.6942(11) 0.8630(8) 0.042(3) Uani 0.288(7) 1 d G U P B 2
H42B H 0.924594 0.720452 0.868904 0.051 Uiso 0.288(7) 1 calc R U P B 2
C37B C 0.8379(7) 0.6941(7) 0.8008(6) 0.046(3) Uani 0.288(7) 1 d G U P B 2
C38B C 0.7872(5) 0.6549(7) 0.7920(5) 0.051(3) Uani 0.288(7) 1 d G U P B 2
C39B C 0.7894(6) 0.6158(8) 0.8454(7) 0.060(4) Uani 0.288(7) 1 d G U P B 2
H39B H 0.755527 0.589556 0.839565 0.072 Uiso 0.288(7) 1 calc R U P B 2
C40B C 0.8423(8) 0.6159(13) 0.9077(6) 0.065(4) Uani 0.288(7) 1 d G U P B 2
H40B H 0.843740 0.589796 0.943400 0.078 Uiso 0.288(7) 1 calc R U P B 2
C41B C 0.8929(6) 0.6551(16) 0.9164(6) 0.068(6) Uani 0.288(7) 1 d G U P B 2
H41B H 0.928274 0.655244 0.958071 0.082 Uiso 0.288(7) 1 calc R U P B 2
F1A F 0.7405(6) 0.6561(7) 0.7309(6) 0.080(4) Uani 0.288(7) 1 d . U P B 2
S1B S 1.0678(5) 0.5767(5) 0.9208(4) 0.0528(13) Uiso 0.136(3) 1 d . U P A 2
O1B O 1.0199(9) 0.6176(12) 0.9191(10) 0.0514(18) Uiso 0.136(3) 1 d . U P A 2
O2B O 1.0707(12) 0.5154(17) 0.8764(15) 0.049(2) Uiso 0.136(3) 1 d . U P A 2
O3B O 1.098(2) 0.645(3) 0.935(3) 0.050(2) Uiso 0.136(3) 1 d . U P A 2
C36B C 1.0875(14) 0.5023(19) 0.9887(15) 0.0511(18) Uiso 0.136(3) 1 d . U P A 2
F3B F 1.0879(14) 0.567(2) 1.039(2) 0.047(2) Uiso 0.136(3) 1 d . U P A 2
F5B F 1.1359(8) 0.4594(10) 0.9990(9) 0.057(2) Uiso 0.136(3) 1 d . U P A 2
F4B F 1.0306(11) 0.4805(16) 0.9642(15) 0.049(2) Uiso 0.136(3) 1 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
Pd1 P1 2.3295(6) . ?
Pd1 P1 2.3683(6) 2_556 ?
Pd1 P2 2.3213(6) . ?
Pd1 C1 2.061(2) . ?
P1 P1 2.1160(12) 2_556 ?
P1 C12 1.855(2) . ?
P2 C24 1.831(3) . ?
P2 C30 1.822(3) . ?
P2 C18 1.828(3) . ?
S1A O3A 1.420(7) . ?
S1A O1A 1.450(4) . ?
S1A O2A 1.438(4) . ?
S1A C36A 1.815(4) . ?
O4 C43 1.418(5) 2_757 ?
O4 C43 1.418(5) . ?
F4A C36A 1.352(6) . ?
F3A C36A 1.366(5) . ?
N1 C1 1.346(3) . ?
N1 C2 1.478(4) . ?
N1 C5 1.395(4) . ?
N2 C1 1.347(4) . ?
N2 C7 1.400(4) . ?
N2 C9 1.486(3) . ?
F5A C36A 1.338(5) . ?
C24 C29 1.400(4) . ?
C24 C25 1.394(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(4) . ?
C26 C25 1.386(4) . ?
C30 C35 1.403(4) . ?
C30 C31 1.392(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.394(4) . ?
C18 C23 1.396(4) . ?
C18 C19 1.394(4) . ?
C2 H2 0.9800 . ?
C2 C3 1.528(4) . ?
C2 C4 1.522(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.384(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(4) . ?
C7 C5 1.355(4) . ?
C7 C8 1.487(4) . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.388(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C9 1.527(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C12 1.530(4) . ?
C17 C16 1.536(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.389(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.534(3) . ?
C9 H9 0.9800 . ?
C9 C11 1.523(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C28 H28 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.377(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.534(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.528(4) . ?
C32 H32 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C5 C6 1.494(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
F2B C38A 1.351(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.524(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C21 1.384(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C21 1.392(5) . ?
C21 H21 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.487(7) . ?
F1B C39A 1.319(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C40A H40A 0.9300 . ?
C40A C41A 1.3900 . ?
C40A C39A 1.3900 . ?
C41A H41A 0.9300 . ?
C41A C42A 1.3900 . ?
C42A H42A 0.9300 . ?
C42A C37A 1.3900 . ?
C37A H37A 0.9300 . ?
C37A C38A 1.3900 . ?
C38A C39A 1.3900 . ?
F2A C37B 1.315(15) . ?
C42B H42B 0.9300 . ?
C42B C37B 1.3900 . ?
C42B C41B 1.3900 . ?
C37B C38B 1.3900 . ?
C38B C39B 1.3900 . ?
C38B F1A 1.311(14) . ?
C39B H39B 0.9300 . ?
C39B C40B 1.3900 . ?
C40B H40B 0.9300 . ?
C40B C41B 1.3900 . ?
C41B H41B 0.9300 . ?
S1B O1B 1.41(2) . ?
S1B O2B 1.49(3) . ?
S1B O3B 1.34(6) . ?
S1B C36B 1.88(3) . ?
C36B F3B 1.59(5) . ?
C36B F5B 1.36(4) . ?
C36B F4B 1.33(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P1 53.53(3) . 2_556 ?
P2 Pd1 P1 107.09(2) . 2_556 ?
P2 Pd1 P1 158.58(2) . . ?
C1 Pd1 P1 104.63(7) . . ?
C1 Pd1 P1 156.70(7) . 2_556 ?
C1 Pd1 P2 95.70(7) . . ?
Pd1 P1 Pd1 108.01(2) . 2_556 ?
P1 P1 Pd1 62.30(3) 2_556 2_556 ?
P1 P1 Pd1 64.17(3) 2_556 . ?
C12 P1 Pd1 124.34(8) . 2_556 ?
C12 P1 Pd1 125.45(8) . . ?
C12 P1 P1 126.75(8) . 2_556 ?
C24 P2 Pd1 121.07(8) . . ?
C30 P2 Pd1 112.60(9) . . ?
C30 P2 C24 103.66(12) . . ?
C30 P2 C18 105.80(12) . . ?
C18 P2 Pd1 110.87(9) . . ?
C18 P2 C24 101.33(12) . . ?
O3A S1A O1A 115.1(3) . . ?
O3A S1A O2A 113.2(3) . . ?
O3A S1A C36A 103.3(3) . . ?
O1A S1A C36A 102.4(2) . . ?
O2A S1A O1A 118.2(2) . . ?
O2A S1A C36A 101.6(2) . . ?
C43 O4 C43 114.0(5) 2_757 . ?
C1 N1 C2 122.4(2) . . ?
C1 N1 C5 109.8(2) . . ?
C5 N1 C2 127.8(2) . . ?
C1 N2 C7 109.7(2) . . ?
C1 N2 C9 122.6(2) . . ?
C7 N2 C9 127.2(2) . . ?
N1 C1 Pd1 125.5(2) . . ?
N1 C1 N2 106.8(2) . . ?
N2 C1 Pd1 127.59(19) . . ?
C29 C24 P2 122.1(2) . . ?
C25 C24 P2 118.6(2) . . ?
C25 C24 C29 119.3(2) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.7(3) . . ?
C35 C30 P2 117.2(2) . . ?
C31 C30 P2 123.2(2) . . ?
C31 C30 C35 119.6(3) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 C24 119.6(3) . . ?
C28 C29 H29 120.2 . . ?
C23 C18 P2 121.2(2) . . ?
C19 C18 P2 119.7(2) . . ?
C19 C18 C23 119.2(3) . . ?
N1 C2 H2 106.4 . . ?
N1 C2 C3 111.7(3) . . ?
N1 C2 C4 111.5(2) . . ?
C3 C2 H2 106.4 . . ?
C4 C2 H2 106.4 . . ?
C4 C2 C3 113.9(3) . . ?
C30 C35 H35 120.2 . . ?
C34 C35 C30 119.6(3) . . ?
C34 C35 H35 120.2 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
N2 C7 C8 124.8(3) . . ?
C5 C7 N2 106.6(3) . . ?
C5 C7 C8 128.3(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 C16 110.5(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.3(3) . . ?
C33 C34 H34 119.8 . . ?
P1 C12 H12 108.5 . . ?
C17 C12 P1 111.55(17) . . ?
C17 C12 H12 108.5 . . ?
C17 C12 C13 111.2(2) . . ?
C13 C12 P1 108.61(18) . . ?
C13 C12 H12 108.5 . . ?
N2 C9 C10 111.2(2) . . ?
N2 C9 H9 106.9 . . ?
N2 C9 C11 113.9(2) . . ?
C10 C9 H9 106.9 . . ?
C11 C9 C10 110.7(2) . . ?
C11 C9 H9 106.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 119.7 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 119.9 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C12 C13 C14 109.9(2) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.0(2) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
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 . . ?
N1 C5 C6 125.0(3) . . ?
C7 C5 N1 107.0(2) . . ?
C7 C5 C6 128.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
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 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C15 C16 C17 112.1(3) . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
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 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 120.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 C14 111.1(2) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
F4A C36A S1A 110.6(3) . . ?
F4A C36A F3A 104.7(4) . . ?
F3A C36A S1A 111.0(3) . . ?
F5A C36A S1A 111.2(3) . . ?
F5A C36A F4A 109.9(3) . . ?
F5A C36A F3A 109.3(3) . . ?
O4 C43 H43A 109.7 . . ?
O4 C43 H43B 109.7 . . ?
O4 C43 C44 110.0(3) . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
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 . . ?
C41A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C37A C42A C41A 120.0 . . ?
C37A C42A H42A 120.0 . . ?
C42A C37A H37A 120.0 . . ?
C38A C37A C42A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
F2B C38A C37A 120.4(5) . . ?
F2B C38A C39A 119.6(5) . . ?
C37A C38A C39A 120.0 . . ?
F1B C39A C40A 122.1(7) . . ?
F1B C39A C38A 117.9(7) . . ?
C38A C39A C40A 120.0 . . ?
C37B C42B H42B 120.0 . . ?
C37B C42B C41B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
F2A C37B C42B 117.4(12) . . ?
F2A C37B C38B 122.5(12) . . ?
C42B C37B C38B 120.0 . . ?
C39B C38B C37B 120.0 . . ?
F1A C38B C37B 115.0(12) . . ?
F1A C38B C39B 125.0(12) . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
O1B S1B O2B 133.0(15) . . ?
O1B S1B C36B 101.2(14) . . ?
O2B S1B C36B 92.5(16) . . ?
O3B S1B O1B 89(2) . . ?
O3B S1B O2B 122(3) . . ?
O3B S1B C36B 120(3) . . ?
F3B C36B S1B 94(2) . . ?
F5B C36B S1B 109(2) . . ?
F5B C36B F3B 125(3) . . ?
F4B C36B S1B 94(2) . . ?
F4B C36B F3B 95(3) . . ?
F4B C36B F5B 131(3) . . ?

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
Pd1 P1 C12 C17 37.7(2) . . . . ?
Pd1 P1 C12 C17 -123.41(17) 2_556 . . . ?
Pd1 P1 C12 C13 113.66(17) 2_556 . . . ?
Pd1 P1 C12 C13 -85.25(18) . . . . ?
Pd1 P2 C24 C29 -128.4(2) . . . . ?
Pd1 P2 C24 C25 52.1(2) . . . . ?
Pd1 P2 C30 C35 54.8(2) . . . . ?
Pd1 P2 C30 C31 -124.9(2) . . . . ?
Pd1 P2 C18 C23 -158.8(2) . . . . ?
Pd1 P2 C18 C19 20.2(3) . . . . ?
P1 P1 C12 C17 -44.5(2) 2_556 . . . ?
P1 P1 C12 C13 -167.45(14) 2_556 . . . ?
P1 C12 C13 C14 -179.08(19) . . . . ?
P2 C24 C29 C28 179.7(2) . . . . ?
P2 C24 C25 C26 -179.3(2) . . . . ?
P2 C30 C35 C34 -179.8(2) . . . . ?
P2 C30 C31 C32 179.1(2) . . . . ?
P2 C18 C23 C22 179.8(3) . . . . ?
P2 C18 C19 C20 -179.2(3) . . . . ?
O3A S1A C36A F4A -67.6(4) . . . . ?
O3A S1A C36A F3A 176.7(4) . . . . ?
O3A S1A C36A F5A 54.8(4) . . . . ?
N2 C7 C5 N1 1.5(3) . . . . ?
N2 C7 C5 C6 -179.0(3) . . . . ?
C1 N1 C2 C3 -113.4(3) . . . . ?
C1 N1 C2 C4 117.8(3) . . . . ?
C1 N1 C5 C7 -0.9(3) . . . . ?
C1 N1 C5 C6 179.6(3) . . . . ?
C1 N2 C7 C5 -1.6(3) . . . . ?
C1 N2 C7 C8 172.2(3) . . . . ?
C1 N2 C9 C10 112.4(3) . . . . ?
C1 N2 C9 C11 -121.7(3) . . . . ?
O1A S1A C36A F4A 172.6(3) . . . . ?
O1A S1A C36A F3A 56.8(4) . . . . ?
O1A S1A C36A F5A -65.1(3) . . . . ?
C24 P2 C30 C35 -77.8(2) . . . . ?
C24 P2 C30 C31 102.5(2) . . . . ?
C24 P2 C18 C23 -29.1(3) . . . . ?
C24 P2 C18 C19 150.0(2) . . . . ?
C24 C29 C28 C27 -0.4(4) . . . . ?
C26 C27 C28 C29 1.1(4) . . . . ?
C30 P2 C24 C29 -0.9(2) . . . . ?
C30 P2 C24 C25 179.5(2) . . . . ?
C30 P2 C18 C23 78.8(3) . . . . ?
C30 P2 C18 C19 -102.2(2) . . . . ?
C30 C35 C34 C33 0.9(4) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C29 C24 C25 C26 1.1(4) . . . . ?
C18 P2 C24 C29 108.6(2) . . . . ?
C18 P2 C24 C25 -71.0(2) . . . . ?
C18 P2 C30 C35 176.0(2) . . . . ?
C18 P2 C30 C31 -3.7(3) . . . . ?
C18 C23 C22 C21 -0.9(5) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C2 N1 C1 Pd1 -2.1(4) . . . . ?
C2 N1 C1 N2 -178.5(2) . . . . ?
C2 N1 C5 C7 177.4(3) . . . . ?
C2 N1 C5 C6 -2.1(5) . . . . ?
C35 C30 C31 C32 -0.6(4) . . . . ?
C35 C34 C33 C32 -0.9(4) . . . . ?
C27 C26 C25 C24 -0.3(4) . . . . ?
C7 N2 C1 Pd1 -175.30(19) . . . . ?
C7 N2 C1 N1 1.0(3) . . . . ?
C7 N2 C9 C10 -58.7(3) . . . . ?
C7 N2 C9 C11 67.2(3) . . . . ?
C25 C24 C29 C28 -0.8(4) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C23 C18 C19 C20 -0.1(5) . . . . ?
C23 C22 C21 C20 0.6(5) . . . . ?
C31 C30 C35 C34 -0.1(4) . . . . ?
C17 C12 C13 C14 57.8(3) . . . . ?
C17 C16 C15 C14 -54.5(3) . . . . ?
C34 C33 C32 C31 0.2(4) . . . . ?
C12 C17 C16 C15 54.3(3) . . . . ?
C12 C13 C14 C15 -57.5(3) . . . . ?
C9 N2 C1 Pd1 12.2(4) . . . . ?
C9 N2 C1 N1 -171.4(2) . . . . ?
C9 N2 C7 C5 170.4(2) . . . . ?
C9 N2 C7 C8 -15.8(4) . . . . ?
C13 C14 C15 C16 56.1(3) . . . . ?
C5 N1 C1 Pd1 176.34(19) . . . . ?
C5 N1 C1 N2 -0.1(3) . . . . ?
C5 N1 C2 C3 68.5(4) . . . . ?
C5 N1 C2 C4 -60.3(4) . . . . ?
C19 C18 C23 C22 0.7(5) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
F2B C38A C39A F1B -1.7(5) . . . . ?
F2B C38A C39A C40A 179.6(5) . . . . ?
C16 C17 C12 P1 -177.4(2) . . . . ?
C16 C17 C12 C13 -56.0(3) . . . . ?
C8 C7 C5 N1 -172.0(3) . . . . ?
C8 C7 C5 C6 7.5(5) . . . . ?
O2A S1A C36A F4A 49.9(4) . . . . ?
O2A S1A C36A F3A -65.8(3) . . . . ?
O2A S1A C36A F5A 172.3(3) . . . . ?
C43 O4 C43 C44 174.2(5) 2_757 . . . ?
C40A C41A C42A C37A 0.0 . . . . ?
C41A C40A C39A F1B -178.6(5) . . . . ?
C41A C40A C39A C38A 0.0 . . . . ?
C41A C42A C37A C38A 0.0 . . . . ?
C42A C37A C38A F2B -179.6(5) . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A F1B 178.7(5) . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
F2A C37B C38B C39B -177.9(13) . . . . ?
F2A C37B C38B F1A 4.3(13) . . . . ?
C42B C37B C38B C39B 0.0 . . . . ?
C42B C37B C38B F1A -177.7(14) . . . . ?
C37B C42B C41B C40B 0.0 . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C41B C42B C37B F2A 178.0(12) . . . . ?
C41B C42B C37B C38B 0.0 . . . . ?
F1A C38B C39B C40B 177.5(16) . . . . ?
O1B S1B C36B F3B -48(2) . . . . ?
O1B S1B C36B F5B -177.2(19) . . . . ?
O1B S1B C36B F4B 47(2) . . . . ?
O2B S1B C36B F3B 178(2) . . . . ?
O2B S1B C36B F5B 48(2) . . . . ?
O2B S1B C36B F4B -87(2) . . . . ?
O3B S1B C36B F3B 48(4) . . . . ?
O3B S1B C36B F5B -82(4) . . . . ?
O3B S1B C36B F4B 143(3) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.770
_oxdiff_exptl_absorpt_empirical_full_min 0.714
####################################################################### 
# 
# 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_jjw0944
_database_code_depnum_ccdc_archive 'CCDC 2524564'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2026-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H93 N6 P4, 3(C F3 O3 S), 3(C2 H3 N)'
_chemical_formula_sum            'C60 H102 F9 N9 O9 P4 S3'
_chemical_formula_weight         1484.56
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C141F12N21O7P8S4
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      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   14.02799(8)
_cell_length_b                   14.02799(8)
_cell_length_c                   68.3806(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11653.45(16)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    21075
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.8460
_cell_measurement_theta_min      3.8380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.300
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.667
_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    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4716
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 3 0.0509
0 0 -3 0.0509
1 -1 2 0.1300
1 0 -2 0.1046
0 -1 -2 0.1027
-1 1 -2 0.0752
-9 3 0 0.1270
-1 8 15 0.1351

_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.102
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 3.0000 -0.0664 0.0105 -0.0068
0.0000 -0.0000 -3.0000 0.0664 -0.0105 0.0068
1.0000 -1.0000 2.0000 -0.0664 -0.0678 0.0955
1.0000 0.0000 -2.0000 0.0401 0.0426 0.1211
0.0000 -1.0000 -2.0000 0.0263 -0.1314 -0.0120
-1.0000 1.0000 -2.0000 0.0664 0.0678 -0.0955
-9.0000 3.0000 0.0000 0.0914 -0.0735 -0.9996
-1.0000 8.0000 15.0000 -0.1843 0.9983 -0.0182

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_limit_l_min       -85
_diffrn_reflns_number            33073
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.037
_diffrn_reflns_theta_min         3.861
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_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 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  32.00   0.50    1.00    --  -41.74  38.00 -90.00  174
  2  ω      6.00  49.00   0.50    1.00    --   41.74 -99.00-180.00   86
  3  ω     47.00  89.00   0.50    1.00    --   41.74-125.00 -60.00   84
  4  ω     73.00 116.00   0.50    4.00    --  111.00-111.00  30.00   86
  5  ω     65.00 107.00   0.50    4.00    --  111.00 -94.00  60.00   84
  6  ω     61.00  90.00   0.50    4.00    --  111.00 -94.00 -30.00   58
  7  ω     67.00 114.00   0.50    4.00    --  111.00-111.00 -60.00   94
  8  ω     51.00 121.00   0.50    4.00    --  111.00 -61.00  30.00  140
  9  ω     62.00 158.00   0.50    4.00    --  111.00  15.00  30.00  192
 10  ω    153.00 178.00   0.50    4.00    --  111.00  45.00 -60.00   50
 11  ω    134.00 168.00   0.50    4.00    --  111.00 111.00 -30.00   68
 12  ω    124.00 175.00   0.50    4.00    --  111.00  61.00 -90.00  102
 13  ω    149.00 175.00   0.50    4.00    --  111.00  61.00-180.00   52
 14  ω     96.00 129.00   0.50    4.00    --  111.00  45.00 -60.00   66
 15  ω     89.00 174.00   0.50    4.00    --  111.00  61.00-120.00  170
 16  ω     89.00 132.00   0.50    4.00    --  111.00  61.00-180.00   86
 17  ω     83.00 111.00   0.50    4.00    --  111.00  61.00 -90.00   56
 18  ω     83.00 176.00   0.50    4.00    --  111.00  61.00-150.00  186
 19  ω     40.00  75.00   0.50    4.00    --  111.00-111.00 -30.00   70
 20  ω     38.00  70.00   0.50    4.00    --  111.00-111.00  30.00   64
 21  ω     36.00  74.00   0.50    4.00    --  111.00 -77.00 -30.00   76
 22  ω     32.00  57.00   0.50    4.00    --  111.00 -94.00  60.00   50
 23  ω     47.00 111.00   0.50    4.00    --  111.00-111.00 150.00  128
 24  ω     35.00 139.00   0.50    4.00    --  111.00 -77.00 150.00  208
 25  ω    138.00 173.00   0.50    4.00    --  111.00 111.00 150.00   70
 26  ω    -64.00  31.00   0.50    1.00    --  -41.74  60.00 115.00  190
 27  ω   -108.00 -18.00   0.50    1.00    --  -41.74 -57.00 -30.00  180
;
_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      -0.0041646667
_diffrn_orient_matrix_UB_12      0.0179637667
_diffrn_orient_matrix_UB_13      -0.0221423333
_diffrn_orient_matrix_UB_21      0.0496374000
_diffrn_orient_matrix_UB_22      0.1244136000
_diffrn_orient_matrix_UB_23      0.0035058000
_diffrn_orient_matrix_UB_31      0.1165809667
_diffrn_orient_matrix_UB_32      0.0165549333
_diffrn_orient_matrix_UB_33      -0.0022729667
_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         0.935
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                5195
_reflns_number_total             5261
_reflns_odcompleteness_completeness 99.96
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         5261
_refine_ls_number_restraints     433
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.087
_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)+(0.1504P)²+10.6723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.1913
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93(4)
 0.07(4)
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. Uiso/Uaniso restraints and constraints
S2A \\sim F2A \\sim F3A \\sim F4A \\sim O2A \\sim O3A \\sim O4A \\sim C23A
\\sim S2B \\sim F2B \\sim F3B \\sim F4B \\sim O2B \\sim O3B \\sim O4B \\sim
C23B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
N4 \\sim C21 \\sim C22: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
S3B \\sim F5B \\sim F6B \\sim F7B \\sim O5B \\sim O6B \\sim O7B \\sim C24B
\\sim S3A \\sim F5A \\sim F6A \\sim F7A \\sim O5A \\sim O6A \\sim O7A \\sim
C24A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within
2A
Uanis(O2A) = Uanis(O3B)
Uanis(O2B) = Uanis(O3B)
4. Others
 Sof(S2A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(C23A)=
 0.33333*(1-FVAR(2))
 Sof(S2B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=Sof(C23B)=
 0.33333*FVAR(2)
 Sof(S3B)=Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(O5B)=Sof(O6B)=Sof(O7B)=Sof(C24B)=
 0.33333*(1-FVAR(3))
 Sof(S3A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(C24A)=
 0.33333*FVAR(3)
 Fixed Sof: N3(0.666667) C19(0.666667) C20(0.666667) H20A(0.666667)
 H20B(0.666667) H20C(0.666667) N4(0.333333) C21(0.333333) C22(0.333333)
 H22A(0.333333) H22B(0.333333) H22C(0.333333)
5.a Free rotating group:
 S3B(F5B,F6B,F7B,O5B,O6B,O7B,C24B), S2A(F2A,F3A,F4A,O2A,O3A,O4A,C23A), S2B(F2B,
 F3B,F4B,O2B,O3B,O4B,C23B), S3A(F5A,F6A,F7A,O5A,O6A,O7A,C24A)
5.b Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C12(H12)
5.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
5.d 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), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.333333 0.666667 0.53034(2) 0.0266(3) Uani 1 3 d S T P . .
P2 P 0.30221(8) 0.51007(8) 0.54449(2) 0.0334(3) Uani 1 1 d . . . . .
N1 N 0.3423(4) 0.3742(3) 0.52032(8) 0.0473(10) Uani 1 1 d . . . . .
N2 N 0.2241(3) 0.4101(3) 0.50597(6) 0.0389(8) Uani 1 1 d . . . . .
C1 C 0.2824(4) 0.4264(3) 0.52276(7) 0.0371(9) Uani 1 1 d . . . . .
C2 C 0.3217(5) 0.3275(4) 0.50218(10) 0.0569(14) Uani 1 1 d . . . . .
C3 C 0.2492(5) 0.3501(4) 0.49318(9) 0.0497(12) Uani 1 1 d . . . . .
C4 C 0.3722(7) 0.2635(6) 0.49371(15) 0.080(2) Uani 1 1 d . . . . .
H4A H 0.419446 0.258154 0.503259 0.119 Uiso 1 1 calc R U . . .
H4B H 0.414269 0.300650 0.482302 0.119 Uiso 1 1 calc R U . . .
H4C H 0.314834 0.190970 0.490188 0.119 Uiso 1 1 calc R U . . .
C5 C 0.2053(6) 0.3187(6) 0.47277(10) 0.0641(16) Uani 1 1 d . . . . .
H5A H 0.126302 0.281290 0.473070 0.096 Uiso 1 1 calc R U . . .
H5B H 0.228899 0.270916 0.467300 0.096 Uiso 1 1 calc R U . . .
H5C H 0.232495 0.383806 0.464892 0.096 Uiso 1 1 calc R U . . .
C6 C 0.4111(6) 0.3644(5) 0.53631(10) 0.0571(14) Uani 1 1 d . . . . .
H6 H 0.402316 0.400909 0.547824 0.069 Uiso 1 1 calc R U . . .
C7 C 0.5325(6) 0.4260(7) 0.53135(12) 0.0670(16) Uani 1 1 d . . . . .
H7A H 0.545073 0.394379 0.519885 0.101 Uiso 1 1 calc R U . . .
H7B H 0.573685 0.420833 0.542101 0.101 Uiso 1 1 calc R U . . .
H7C H 0.555726 0.501984 0.528927 0.101 Uiso 1 1 calc R U . . .
C8 C 0.3655(10) 0.2440(7) 0.5420(2) 0.110(4) Uani 1 1 d . . . . .
H8A H 0.291928 0.214258 0.546893 0.165 Uiso 1 1 calc R U . . .
H8B H 0.411231 0.239162 0.551946 0.165 Uiso 1 1 calc R U . . .
H8C H 0.364820 0.202825 0.530725 0.165 Uiso 1 1 calc R U . . .
C9 C 0.1368(4) 0.4394(4) 0.50382(7) 0.0411(9) Uani 1 1 d . . . . .
H9 H 0.139607 0.481337 0.515481 0.049 Uiso 1 1 calc R U . . .
C10 C 0.1558(5) 0.5132(5) 0.48619(9) 0.0519(12) Uani 1 1 d . . . . .
H10A H 0.231611 0.570222 0.485787 0.078 Uiso 1 1 calc R U . . .
H10B H 0.109878 0.545745 0.487245 0.078 Uiso 1 1 calc R U . . .
H10C H 0.137739 0.470167 0.474442 0.078 Uiso 1 1 calc R U . . .
C11 C 0.0235(4) 0.3364(5) 0.50338(9) 0.0548(13) Uani 1 1 d . . . . .
H11A H 0.019830 0.290327 0.492697 0.082 Uiso 1 1 calc R U . . .
H11B H -0.031717 0.357067 0.501726 0.082 Uiso 1 1 calc R U . . .
H11C H 0.011045 0.296978 0.515457 0.082 Uiso 1 1 calc R U . . .
C12 C 0.1648(4) 0.4489(4) 0.55637(7) 0.0422(10) Uani 1 1 d . . . . .
H12 H 0.115983 0.464866 0.548546 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1141(5) 0.3242(4) 0.55862(9) 0.0564(13) Uani 1 1 d . . . . .
H13A H 0.164097 0.308233 0.565821 0.068 Uiso 1 1 calc R U . . .
H13B H 0.102096 0.290216 0.545826 0.068 Uiso 1 1 calc R U . . .
C14 C 0.0043(6) 0.2768(6) 0.56958(12) 0.074(2) Uani 1 1 d . . . . .
H14A H -0.047567 0.286119 0.561564 0.088 Uiso 1 1 calc R U . . .
H14B H -0.025247 0.198511 0.571499 0.088 Uiso 1 1 calc R U . . .
C15 C 0.0141(6) 0.3304(6) 0.58923(10) 0.0709(18) Uani 1 1 d . . . . .
H15A H 0.056898 0.312217 0.598032 0.085 Uiso 1 1 calc R U . . .
H15B H -0.058599 0.302368 0.594860 0.085 Uiso 1 1 calc R U . . .
C16 C 0.0695(6) 0.4547(6) 0.58698(9) 0.0619(15) Uani 1 1 d . . . . .
H16A H 0.022145 0.473243 0.579520 0.074 Uiso 1 1 calc R U . . .
H16B H 0.080851 0.488571 0.599779 0.074 Uiso 1 1 calc R U . . .
C17 C 0.1795(5) 0.4993(4) 0.57662(8) 0.0485(11) Uani 1 1 d . . . . .
H17A H 0.227536 0.482867 0.584325 0.058 Uiso 1 1 calc R U . . .
H17B H 0.214012 0.578628 0.575447 0.058 Uiso 1 1 calc R U . . .
S3B S -0.016(3) 0.006(3) 0.5259(3) 0.095(4) Uani 0.109(4) 1 d G U P A -2
F5B F -0.076(6) 0.000(6) 0.5630(4) 0.093(7) Uani 0.109(4) 1 d G U P A -2
F6B F 0.001(6) -0.097(6) 0.5572(6) 0.099(8) Uani 0.109(4) 1 d G U P A -2
F7B F 0.099(5) 0.080(6) 0.5589(7) 0.109(12) Uani 0.109(4) 1 d G U P A -2
O5B O -0.011(4) 0.111(4) 0.5243(6) 0.090(6) Uani 0.109(4) 1 d G U P A -2
O6B O -0.122(3) -0.089(4) 0.5224(8) 0.093(6) Uani 0.109(4) 1 d G U P A -2
O7B O 0.077(4) 0.002(4) 0.5178(5) 0.105(6) Uani 0.109(4) 1 d G U P A -2
C24B C 0.003(4) -0.003(5) 0.5525(3) 0.099(6) Uani 0.109(4) 1 d G U P A -2
S2A S 0.2568(5) 0.6827(6) 0.42699(9) 0.0582(16) Uani 0.232(4) 1 d G U P B -1
F2A F 0.3711(13) 0.5800(14) 0.4316(3) 0.109(6) Uani 0.232(4) 1 d G U P B -1
F3A F 0.4415(11) 0.7119(18) 0.4106(3) 0.111(8) Uani 0.232(4) 1 d G U P B -1
F4A F 0.4559(8) 0.7482(16) 0.4414(3) 0.094(8) Uani 0.232(4) 1 d G U P B -1
O2A O 0.2137(10) 0.6468(14) 0.44644(13) 0.062(4) Uani 0.232(4) 1 d G U P B -1
O3A O 0.1972(10) 0.6057(13) 0.41144(19) 0.084(7) Uani 0.232(4) 1 d G U P B -1
O4A O 0.2937(12) 0.7968(7) 0.4226(3) 0.098(8) Uani 0.232(4) 1 d G U P B -1
C23A C 0.3876(6) 0.6805(11) 0.4277(2) 0.069(5) Uani 0.232(4) 1 d G U P B -1
S2B S 0.327(2) 0.661(3) 0.44184(15) 0.055(3) Uani 0.101(4) 1 d G U P B -2
F2B F 0.264(3) 0.584(5) 0.4058(4) 0.088(13) Uani 0.101(4) 1 d G U P B -2
F3B F 0.366(3) 0.760(4) 0.4072(4) 0.051(6) Uani 0.101(4) 1 d G U P B -2
F4B F 0.438(3) 0.657(4) 0.4107(4) 0.073(8) Uani 0.101(4) 1 d G U P B -2
O2B O 0.312(3) 0.554(3) 0.4471(5) 0.062(4) Uani 0.101(4) 1 d G U P B -2
O3B O 0.230(3) 0.672(4) 0.4432(3) 0.062(4) Uani 0.101(4) 1 d G U P B -2
O4B O 0.428(3) 0.755(3) 0.4487(4) 0.066(11) Uani 0.101(4) 1 d G U P B -2
C23B C 0.350(3) 0.665(4) 0.41517(17) 0.069(6) Uani 0.101(4) 1 d G U P B -2
S3A S -0.0310(7) 0.0508(6) 0.51737(17) 0.081(2) Uani 0.224(4) 1 d G U P A -1
F5A F -0.0927(14) -0.1617(5) 0.5159(3) 0.124(7) Uani 0.224(4) 1 d G U P A -1
F6A F 0.0584(15) -0.0570(13) 0.5006(3) 0.109(6) Uani 0.224(4) 1 d G U P A -1
F7A F 0.0566(16) -0.0634(13) 0.5321(3) 0.104(4) Uani 0.224(4) 1 d G U P A -1
O5A O -0.0940(14) 0.0279(12) 0.5352(2) 0.105(5) Uani 0.224(4) 1 d G U P A -1
O6A O -0.0920(13) 0.0352(12) 0.4995(2) 0.095(6) Uani 0.224(4) 1 d G U P A -1
O7A O 0.0778(9) 0.1469(6) 0.5179(3) 0.091(5) Uani 0.224(4) 1 d G U P A -1
C24A C -0.0008(11) -0.0634(7) 0.5165(2) 0.094(5) Uani 0.224(4) 1 d G U P A -1
S1 S 0.666667 0.333333 0.47940(7) 0.0781(9) Uani 1 3 d S T P . .
F1 F 0.5664(9) 0.3065(9) 0.44419(17) 0.152(4) Uani 1 1 d . . . . .
O1 O 0.5791(5) 0.2223(5) 0.48244(11) 0.0835(16) Uani 1 1 d . . . . .
C18 C 0.666667 0.333333 0.4494(4) 0.100(5) Uani 1 3 d S T P . .
N3 N 0.2719(11) 0.3916(10) 0.61701(18) 0.087(3) Uani 0.6667 1 d . . P C 1
C19 C 0.2855(10) 0.3202(9) 0.61257(17) 0.068(2) Uani 0.6667 1 d . . P C 1
C20 C 0.2892(14) 0.2236(11) 0.6091(2) 0.087(4) Uani 0.6667 1 d . . P C 1
H20A H 0.251569 0.190646 0.597118 0.131 Uiso 0.6667 1 calc R U P C 1
H20B H 0.254027 0.173073 0.619713 0.131 Uiso 0.6667 1 calc R U P C 1
H20C H 0.364474 0.241046 0.608149 0.131 Uiso 0.6667 1 calc R U P C 1
N4 N 0.5365(17) 0.8076(15) 0.6249(3) 0.067(4) Uani 0.3333 1 d . U P D -1
C21 C 0.4455(19) 0.7474(17) 0.6244(3) 0.060(4) Uani 0.3333 1 d . U P D -1
C22 C 0.333(8) 0.653(6) 0.6232(4) 0.070(10) Uani 0.3333 1 d . U P D -1
H22A H 0.301808 0.653575 0.610707 0.105 Uiso 0.3333 1 calc R U P D -1
H22B H 0.288770 0.658462 0.633395 0.105 Uiso 0.3333 1 calc R U P D -1
H22C H 0.334644 0.586013 0.624662 0.105 Uiso 0.3333 1 calc R U P D -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
P1 P2 2.2346(12) 3_565 ?
P1 P2 2.2346(12) 2_665 ?
P1 P2 2.2347(12) . ?
P2 C1 1.827(5) . ?
P2 C12 1.859(5) . ?
N1 C1 1.372(6) . ?
N1 C2 1.365(8) . ?
N1 C6 1.510(8) . ?
N2 C1 1.360(6) . ?
N2 C3 1.376(6) . ?
N2 C9 1.481(7) . ?
C2 C3 1.356(10) . ?
C2 C4 1.509(7) . ?
C3 C5 1.500(9) . ?
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 1.513(10) . ?
C6 C8 1.528(9) . ?
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 1.523(8) . ?
C9 C11 1.522(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9800 . ?
C12 C13 1.531(7) . ?
C12 C17 1.521(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.534(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.512(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.522(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.520(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
S3B O5B 1.4452 . ?
S3B O6B 1.4442(14) . ?
S3B O7B 1.4448 . ?
S3B C24B 1.8530 . ?
F5B C24B 1.3390 . ?
F6B C24B 1.3381 . ?
F7B C24B 1.339(2) . ?
S2A O2A 1.4433 . ?
S2A O3A 1.4472 . ?
S2A O4A 1.4452 . ?
S2A C23A 1.8518 . ?
F2A C23A 1.3364 . ?
F3A C23A 1.3409 . ?
F4A C23A 1.3372 . ?
S2B O2B 1.4462 . ?
S2B O3B 1.4446 . ?
S2B O4B 1.4455(10) . ?
S2B C23B 1.8476 . ?
F2B C23B 1.3401(12) . ?
F3B C23B 1.3391 . ?
F4B C23B 1.3385 . ?
S3A O5A 1.4445 . ?
S3A O6A 1.4445 . ?
S3A O7A 1.4457 . ?
S3A C24A 1.8520 . ?
F5A C24A 1.3376 . ?
F6A C24A 1.3385 . ?
F7A C24A 1.3383 . ?
S1 O1 1.437(6) 2_655 ?
S1 O1 1.437(7) . ?
S1 O1 1.437(6) 3_665 ?
S1 C18 2.05(3) . ?
F1 C18 1.310(13) . ?
N3 C19 1.150(18) . ?
C19 C20 1.401(19) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N4 C21 1.13(3) . ?
C21 C22 1.47(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 P1 P2 102.64(6) 3_565 2_665 ?
P2 P1 P2 102.64(6) 2_665 . ?
P2 P1 P2 102.64(6) 3_565 . ?
C1 P2 P1 99.87(15) . . ?
C1 P2 C12 105.6(2) . . ?
C12 P2 P1 106.92(16) . . ?
C1 N1 C6 123.4(5) . . ?
C2 N1 C1 109.2(5) . . ?
C2 N1 C6 127.2(5) . . ?
C1 N2 C3 108.8(4) . . ?
C1 N2 C9 123.3(4) . . ?
C3 N2 C9 127.3(4) . . ?
N1 C1 P2 120.3(4) . . ?
N2 C1 P2 132.8(4) . . ?
N2 C1 N1 106.6(4) . . ?
N1 C2 C4 125.8(7) . . ?
C3 C2 N1 107.6(5) . . ?
C3 C2 C4 126.5(7) . . ?
N2 C3 C5 125.3(5) . . ?
C2 C3 N2 107.8(5) . . ?
C2 C3 C5 126.9(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 106.3 . . ?
N1 C6 C7 112.0(5) . . ?
N1 C6 C8 110.6(7) . . ?
C7 C6 H6 106.3 . . ?
C7 C6 C8 114.7(6) . . ?
C8 C6 H6 106.3 . . ?
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 107.2 . . ?
N2 C9 C10 112.3(4) . . ?
N2 C9 C11 110.8(4) . . ?
C10 C9 H9 107.2 . . ?
C11 C9 H9 107.2 . . ?
C11 C9 C10 112.0(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 . . ?
P2 C12 H12 109.7 . . ?
C13 C12 P2 110.7(4) . . ?
C13 C12 H12 109.7 . . ?
C17 C12 P2 108.4(4) . . ?
C17 C12 H12 109.7 . . ?
C17 C12 C13 108.5(4) . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C12 C13 C14 109.6(6) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.4(6) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C14 C15 C16 110.3(5) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.5(6) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C12 C17 H17A 109.4 . . ?
C12 C17 H17B 109.4 . . ?
C16 C17 C12 111.1(5) . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
O5B S3B C24B 102.3 . . ?
O6B S3B O5B 115.5 . . ?
O6B S3B O7B 115.58(7) . . ?
O6B S3B C24B 102.34(8) . . ?
O7B S3B O5B 115.5 . . ?
O7B S3B C24B 102.4 . . ?
F5B C24B S3B 111.9 . . ?
F6B C24B S3B 111.8 . . ?
F6B C24B F5B 107.0 . . ?
F6B C24B F7B 106.99(8) . . ?
F7B C24B S3B 111.83(9) . . ?
F7B C24B F5B 106.99(9) . . ?
O2A S2A O3A 115.6 . . ?
O2A S2A O4A 115.6 . . ?
O2A S2A C23A 102.4 . . ?
O3A S2A C23A 102.4 . . ?
O4A S2A O3A 115.4 . . ?
O4A S2A C23A 102.4 . . ?
F2A C23A S2A 111.9 . . ?
F2A C23A F3A 106.8 . . ?
F2A C23A F4A 107.2 . . ?
F3A C23A S2A 111.8 . . ?
F4A C23A S2A 111.8 . . ?
F4A C23A F3A 106.9 . . ?
O2B S2B C23B 102.4 . . ?
O3B S2B O2B 115.45(5) . . ?
O3B S2B O4B 115.5 . . ?
O3B S2B C23B 102.6 . . ?
O4B S2B O2B 115.5 . . ?
O4B S2B C23B 102.38(7) . . ?
F2B C23B S2B 111.94(6) . . ?
F3B C23B S2B 112.0 . . ?
F3B C23B F2B 106.82(5) . . ?
F4B C23B S2B 112.0 . . ?
F4B C23B F2B 106.86(6) . . ?
F4B C23B F3B 106.9 . . ?
O5A S3A O6A 115.5 . . ?
O5A S3A O7A 115.6 . . ?
O5A S3A C24A 102.4 . . ?
O6A S3A O7A 115.5 . . ?
O6A S3A C24A 102.4 . . ?
O7A S3A C24A 102.4 . . ?
F5A C24A S3A 111.9 . . ?
F5A C24A F6A 107.0 . . ?
F5A C24A F7A 107.0 . . ?
F6A C24A S3A 111.8 . . ?
F7A C24A S3A 111.8 . . ?
F7A C24A F6A 107.0 . . ?
O1 S1 O1 117.95(17) . 3_665 ?
O1 S1 O1 117.95(17) . 2_655 ?
O1 S1 O1 117.96(17) 2_655 3_665 ?
O1 S1 C18 98.3(3) 3_665 . ?
O1 S1 C18 98.3(3) . . ?
O1 S1 C18 98.3(3) 2_655 . ?
F1 C18 S1 105.7(13) . . ?
F1 C18 S1 105.7(13) 3_665 . ?
F1 C18 S1 105.7(13) 2_655 . ?
F1 C18 F1 113.0(11) 3_665 . ?
F1 C18 F1 113.0(11) 2_655 . ?
F1 C18 F1 113.0(11) 2_655 3_665 ?
N3 C19 C20 171.4(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C22 169(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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 C1 N1 127.2(3) . . . . ?
P1 P2 C1 N2 -45.0(5) . . . . ?
P1 P2 C12 C13 155.5(4) . . . . ?
P1 P2 C12 C17 -85.6(3) . . . . ?
P2 C12 C13 C14 176.5(5) . . . . ?
P2 C12 C17 C16 178.6(4) . . . . ?
N1 C2 C3 N2 -0.7(6) . . . . ?
N1 C2 C3 C5 177.9(6) . . . . ?
C1 P2 C12 C13 49.8(4) . . . . ?
C1 P2 C12 C17 168.6(3) . . . . ?
C1 N1 C2 C3 0.0(6) . . . . ?
C1 N1 C2 C4 179.3(6) . . . . ?
C1 N1 C6 C7 -115.3(6) . . . . ?
C1 N1 C6 C8 115.5(8) . . . . ?
C1 N2 C3 C2 1.1(6) . . . . ?
C1 N2 C3 C5 -177.5(5) . . . . ?
C1 N2 C9 C10 126.4(5) . . . . ?
C1 N2 C9 C11 -107.6(5) . . . . ?
C2 N1 C1 P2 -173.4(4) . . . . ?
C2 N1 C1 N2 0.6(5) . . . . ?
C2 N1 C6 C7 70.3(7) . . . . ?
C2 N1 C6 C8 -58.9(9) . . . . ?
C3 N2 C1 P2 172.0(4) . . . . ?
C3 N2 C1 N1 -1.0(5) . . . . ?
C3 N2 C9 C10 -63.5(6) . . . . ?
C3 N2 C9 C11 62.5(7) . . . . ?
C4 C2 C3 N2 -180.0(6) . . . . ?
C4 C2 C3 C5 -1.4(10) . . . . ?
C6 N1 C1 P2 11.3(6) . . . . ?
C6 N1 C1 N2 -174.7(5) . . . . ?
C6 N1 C2 C3 175.1(5) . . . . ?
C6 N1 C2 C4 -5.6(10) . . . . ?
C9 N2 C1 P2 -16.3(7) . . . . ?
C9 N2 C1 N1 170.7(4) . . . . ?
C9 N2 C3 C2 -170.2(5) . . . . ?
C9 N2 C3 C5 11.2(9) . . . . ?
C12 P2 C1 N1 -122.0(4) . . . . ?
C12 P2 C1 N2 65.8(5) . . . . ?
C12 C13 C14 C15 -55.8(8) . . . . ?
C13 C12 C17 C16 -61.1(6) . . . . ?
C13 C14 C15 C16 53.6(9) . . . . ?
C14 C15 C16 C17 -54.5(8) . . . . ?
C15 C16 C17 C12 59.8(7) . . . . ?
C17 C12 C13 C14 57.7(7) . . . . ?
O5B S3B C24B F5B 59.97(9) . . . . ?
O5B S3B C24B F6B 180.0 . . . . ?
O5B S3B C24B F7B -60.0 . . . . ?
O6B S3B C24B F5B -60.01(11) . . . . ?
O6B S3B C24B F6B 60.0 . . . . ?
O6B S3B C24B F7B 180.0 . . . . ?
O7B S3B C24B F5B 179.96(11) . . . . ?
O7B S3B C24B F6B -60.02(7) . . . . ?
O7B S3B C24B F7B 59.9 . . . . ?
O2A S2A C23A F2A 60.1 . . . . ?
O2A S2A C23A F3A 179.9 . . . . ?
O2A S2A C23A F4A -60.2 . . . . ?
O3A S2A C23A F2A -59.9 . . . . ?
O3A S2A C23A F3A 59.9 . . . . ?
O3A S2A C23A F4A 179.8 . . . . ?
O4A S2A C23A F2A -179.8 . . . . ?
O4A S2A C23A F3A -60.0 . . . . ?
O4A S2A C23A F4A 59.9 . . . . ?
O2B S2B C23B F2B 60.0 . . . . ?
O2B S2B C23B F3B 180.0 . . . . ?
O2B S2B C23B F4B -59.95(7) . . . . ?
O3B S2B C23B F2B -60.0 . . . . ?
O3B S2B C23B F3B 60.0 . . . . ?
O3B S2B C23B F4B -179.95(7) . . . . ?
O4B S2B C23B F2B 180.0 . . . . ?
O4B S2B C23B F3B -60.0 . . . . ?
O4B S2B C23B F4B 60.01(7) . . . . ?
O5A S3A C24A F5A 59.9 . . . . ?
O5A S3A C24A F6A -180.0 . . . . ?
O5A S3A C24A F7A -60.0 . . . . ?
O6A S3A C24A F5A -60.1 . . . . ?
O6A S3A C24A F6A 60.0 . . . . ?
O6A S3A C24A F7A 180.0 . . . . ?
O7A S3A C24A F5A 180.0 . . . . ?
O7A S3A C24A F6A -59.9 . . . . ?
O7A S3A C24A F7A 60.0 . . . . ?

_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 1.187
_oxdiff_exptl_absorpt_empirical_full_min 0.852
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(4)
2 0.07(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jjw0986
_database_code_depnum_ccdc_archive 'CCDC 2524563'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2026-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H50 N4 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C36 H50 F6 N4 O6 P2 S2'
_chemical_formula_weight         874.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H100 F12 N8 O12 P4 S4 '
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                   7.96005(6)
_cell_length_b                   12.02181(9)
_cell_length_c                   22.34595(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.1657(6)
_cell_angle_gamma                90
_cell_volume                     2111.08(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8100
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      76.3570
_cell_measurement_theta_min      4.0040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.651
_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    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             916
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0561
0 0 -1 0.0561
0 -1 -1 0.0828
0 1 1 0.0828
0 -1 1 0.0827
0 1 -1 0.0827
-1 0 1 0.0985
5 0 -7 0.0814
-2 7 1 0.0551

_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.112
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
0.0002 0.0002 0.9994 -0.0308 0.0393 -0.0488
-0.0002 -0.0002 -0.9994 0.0308 -0.0393 0.0488
0.0001 -0.9995 -0.9977 0.1455 -0.0094 0.0002
-0.0001 0.9995 0.9977 -0.1455 0.0094 -0.0002
0.0004 -0.9991 1.0011 0.0839 0.0691 -0.0973
-0.0004 0.9991 -1.0011 -0.0839 -0.0691 0.0973
-0.9994 0.0018 0.9977 -0.0074 0.1750 0.0906
4.9964 -0.0093 -6.9875 0.0989 -0.9536 -0.3554
-2.0004 6.9987 0.9844 -0.7869 0.1016 0.5698

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11092
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.564
_diffrn_reflns_theta_min         4.008
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_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 0.987
_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  58.00   0.50    2.00    --   42.75 -99.00  90.00   80
  2  ω     52.00  87.00   0.50    8.00    --  111.00 -94.00  60.00   70
  3  ω     58.00  98.00   0.50    8.00    --  111.00 -94.00   0.00   80
  4  ω     56.00 131.00   0.50    8.00    --  111.00 -30.00  60.00  150
  5  ω     88.00 134.00   0.50    8.00    --  111.00  61.00 -60.00   92
  6  ω    129.00 163.00   0.50    8.00    --  111.00  61.00 -90.00   68
  7  ω     84.00 113.00   0.50    8.00    --  111.00  61.00 -90.00   58
  8  ω     36.00 135.00   0.50    8.00    --  111.00 -30.00 -30.00  198
  9  ω     43.00  91.00   0.50    8.00    --  111.00 -94.00-120.00   96
 10  ω     42.00 108.00   0.50    8.00    --  111.00 -94.00-150.00  132
 11  ω     27.00  97.00   0.50    2.00    --   42.75-125.00 -60.00  140
 12  ω      4.00  53.00   0.50    2.00    --   42.75 -99.00-180.00   98
 13  ω   -107.00 -20.00   0.50    2.00    --  -38.50 -38.00-120.00  174
 14  ω    143.00 170.00   0.50    8.00    --  111.00 125.00 150.00   54
 15  ω    110.00 137.00   0.50    8.00    --  111.00 125.00 150.00   54
 16  ω    100.00 177.00   0.50    8.00    --  111.00 125.00  90.00  154
;
_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      -0.0235378000
_diffrn_orient_matrix_UB_12      -0.1148237000
_diffrn_orient_matrix_UB_13      -0.0308331000
_diffrn_orient_matrix_UB_21      -0.1359194000
_diffrn_orient_matrix_UB_22      -0.0298674000
_diffrn_orient_matrix_UB_23      0.0393155000
_diffrn_orient_matrix_UB_31      -0.1392567000
_diffrn_orient_matrix_UB_32      0.0484715000
_diffrn_orient_matrix_UB_33      -0.0487835000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                4204
_reflns_number_total             4372
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.050
_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     332
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.145
_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)+(0.0609P)²+0.8365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1066
_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
S1A \\sim F1A \\sim F2A \\sim F3A \\sim O1A \\sim O2A \\sim O3A \\sim C18A
\\sim S1B \\sim F1B \\sim F2B \\sim F3B \\sim O1B \\sim O2B \\sim O3B \\sim
C18B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
3. Same fragment restrains
{S1B, F1B, F2B, F3B, O2B, O3B, O1B, C18B} sigma for 1-2: 0.02, 1-3: 0.02
as in
{S1A, F1A, F2A, F3A, O1A, O2A, O3A, C18A}
4. Others
 Sof(S1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O2B)=Sof(O3B)=Sof(O1B)=Sof(C18B)=1-
 FVAR(1)
 Sof(S1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(C18A)=
 FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
5.c 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.37227(4) 0.47186(3) 0.47526(2) 0.02728(11) Uani 1 1 d . . . . .
N1 N 0.57134(15) 0.33323(10) 0.40570(5) 0.0308(3) Uani 1 1 d . . . . .
N2 N 0.37731(15) 0.43690(10) 0.35282(5) 0.0308(3) Uani 1 1 d . . . . .
C1 C 0.44381(17) 0.40643(11) 0.41002(6) 0.0280(3) Uani 1 1 d . . . . .
C2 C 0.5846(2) 0.31802(13) 0.34527(7) 0.0381(3) Uani 1 1 d . . . . .
C3 C 0.4624(2) 0.38269(14) 0.31261(6) 0.0377(3) Uani 1 1 d . . . . .
C4 C 0.6766(2) 0.27776(13) 0.45858(7) 0.0360(3) Uani 1 1 d . . . . .
H4 H 0.630276 0.300629 0.494767 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6622(3) 0.15125(15) 0.45480(10) 0.0551(5) Uani 1 1 d . . . . .
H5A H 0.545751 0.130737 0.441378 0.083 Uiso 1 1 calc R U . . .
H5B H 0.700377 0.119674 0.494076 0.083 Uiso 1 1 calc R U . . .
H5C H 0.731469 0.123766 0.426578 0.083 Uiso 1 1 calc R U . . .
C6 C 0.8604(2) 0.31739(17) 0.46704(8) 0.0470(4) Uani 1 1 d . . . . .
H6A H 0.915003 0.288205 0.435051 0.070 Uiso 1 1 calc R U . . .
H6B H 0.919295 0.291763 0.505407 0.070 Uiso 1 1 calc R U . . .
H6C H 0.862960 0.397195 0.465990 0.070 Uiso 1 1 calc R U . . .
C7 C 0.2279(2) 0.51100(13) 0.33247(7) 0.0369(3) Uani 1 1 d . . . . .
H7 H 0.207034 0.507135 0.288101 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2654(3) 0.63211(15) 0.34833(9) 0.0524(5) Uani 1 1 d . . . . .
H8A H 0.273563 0.642116 0.391314 0.079 Uiso 1 1 calc R U . . .
H8B H 0.175383 0.677819 0.327772 0.079 Uiso 1 1 calc R U . . .
H8C H 0.371061 0.653049 0.335925 0.079 Uiso 1 1 calc R U . . .
C9 C 0.0683(2) 0.46695(16) 0.35315(9) 0.0482(4) Uani 1 1 d . . . . .
H9A H 0.055899 0.389247 0.343546 0.072 Uiso 1 1 calc R U . . .
H9B H -0.028895 0.506775 0.332852 0.072 Uiso 1 1 calc R U . . .
H9C H 0.076730 0.476905 0.396149 0.072 Uiso 1 1 calc R U . . .
C10 C 0.7038(3) 0.24003(18) 0.32143(9) 0.0558(5) Uani 1 1 d . . . . .
H10A H 0.808539 0.236179 0.349412 0.084 Uiso 1 1 calc R U . . .
H10B H 0.726321 0.266310 0.282917 0.084 Uiso 1 1 calc R U . . .
H10C H 0.653402 0.167387 0.316619 0.084 Uiso 1 1 calc R U . . .
C11 C 0.4152(3) 0.39087(19) 0.24542(7) 0.0540(5) Uani 1 1 d . . . . .
H11A H 0.301181 0.364079 0.233466 0.081 Uiso 1 1 calc R U . . .
H11B H 0.492208 0.346713 0.226377 0.081 Uiso 1 1 calc R U . . .
H11C H 0.421837 0.467074 0.233170 0.081 Uiso 1 1 calc R U . . .
C12 C 0.32323(17) 0.35410(12) 0.52151(6) 0.0295(3) Uani 1 1 d . . . . .
C13 C 0.29219(19) 0.24770(13) 0.49751(7) 0.0350(3) Uani 1 1 d . . . . .
H13 H 0.306024 0.233196 0.457706 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2407(2) 0.16342(14) 0.53291(8) 0.0438(4) Uani 1 1 d . . . . .
H14 H 0.221327 0.092384 0.516805 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2180(2) 0.18421(15) 0.59205(8) 0.0459(4) Uani 1 1 d . . . . .
H15 H 0.185568 0.126964 0.615787 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2435(2) 0.29017(15) 0.61572(7) 0.0429(4) Uani 1 1 d . . . . .
H16 H 0.226286 0.304577 0.655193 0.052 Uiso 1 1 calc R U . . .
C17 C 0.29457(19) 0.37493(13) 0.58070(6) 0.0359(3) Uani 1 1 d . . . . .
H17 H 0.310002 0.446332 0.596636 0.043 Uiso 1 1 calc R U . . .
S1A S 0.1954(3) 0.1217(3) 0.30420(15) 0.0400(5) Uani 0.515(9) 1 d D U P A 1
F1A F 0.0563(13) 0.0057(7) 0.3774(4) 0.149(3) Uani 0.515(9) 1 d D U P A 1
F2A F 0.3009(14) -0.0481(6) 0.3710(4) 0.141(3) Uani 0.515(9) 1 d D U P A 1
F3A F 0.1012(12) -0.0875(5) 0.2993(3) 0.126(2) Uani 0.515(9) 1 d D U P A 1
O1A O 0.2518(12) 0.1917(6) 0.3536(3) 0.084(2) Uani 0.515(9) 1 d D U P A 1
O2A O 0.0371(9) 0.1448(6) 0.2688(3) 0.097(2) Uani 0.515(9) 1 d D U P A 1
O3A O 0.3254(9) 0.1007(7) 0.2679(4) 0.085(2) Uani 0.515(9) 1 d D U P A 1
C18A C 0.1618(12) -0.0072(6) 0.3374(4) 0.0762(18) Uani 0.515(9) 1 d D U P A 1
S1B S 0.1700(7) 0.1053(4) 0.30791(19) 0.0695(9) Uani 0.485(9) 1 d D U P A 2
F1B F 0.3807(8) -0.0300(7) 0.3699(3) 0.110(2) Uani 0.485(9) 1 d D U P A 2
F2B F 0.1769(11) -0.1056(5) 0.3163(4) 0.115(2) Uani 0.485(9) 1 d D U P A 2
F3B F 0.1375(11) -0.0245(6) 0.3975(3) 0.108(2) Uani 0.485(9) 1 d D U P A 2
O2B O 0.2060(14) 0.1924(6) 0.3519(4) 0.080(2) Uani 0.485(9) 1 d D U P A 2
O3B O -0.0073(9) 0.0956(9) 0.2889(4) 0.124(3) Uani 0.485(9) 1 d D U P A 2
O1B O 0.2683(12) 0.0957(9) 0.2604(3) 0.095(2) Uani 0.485(9) 1 d D U P A 2
C18B C 0.2161(11) -0.0190(5) 0.3509(4) 0.0645(16) Uani 0.485(9) 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
P1 P1 2.2580(7) 3_666 ?
P1 C1 1.8255(14) . ?
P1 C12 1.8313(14) . ?
N1 C1 1.3585(18) . ?
N1 C2 1.3833(18) . ?
N1 C4 1.4925(18) . ?
N2 C1 1.3539(17) . ?
N2 C3 1.3730(19) . ?
N2 C7 1.4977(19) . ?
C2 C3 1.363(2) . ?
C2 C10 1.491(2) . ?
C3 C11 1.492(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.527(2) . ?
C4 C6 1.522(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 1.517(2) . ?
C7 C9 1.515(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 . ?
C12 C13 1.394(2) . ?
C12 C17 1.400(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(2) . ?
C17 H17 0.9300 . ?
S1A O1A 1.403(6) . ?
S1A O2A 1.405(6) . ?
S1A O3A 1.435(6) . ?
S1A C18A 1.757(7) . ?
F1A C18A 1.330(10) . ?
F2A C18A 1.329(8) . ?
F3A C18A 1.326(9) . ?
S1B O2B 1.434(6) . ?
S1B O3B 1.412(6) . ?
S1B O1B 1.421(6) . ?
S1B C18B 1.782(7) . ?
F1B C18B 1.318(9) . ?
F2B C18B 1.305(9) . ?
F3B C18B 1.299(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P1 98.57(5) . 3_666 ?
C1 P1 C12 103.84(6) . . ?
C12 P1 P1 102.21(5) . 3_666 ?
C1 N1 C2 109.23(12) . . ?
C1 N1 C4 124.38(12) . . ?
C2 N1 C4 126.39(13) . . ?
C1 N2 C3 109.27(12) . . ?
C1 N2 C7 128.30(12) . . ?
C3 N2 C7 122.31(12) . . ?
N1 C1 P1 131.89(10) . . ?
N2 C1 P1 120.84(10) . . ?
N2 C1 N1 107.00(12) . . ?
N1 C2 C10 125.71(15) . . ?
C3 C2 N1 106.76(13) . . ?
C3 C2 C10 127.43(15) . . ?
N2 C3 C11 123.78(15) . . ?
C2 C3 N2 107.74(12) . . ?
C2 C3 C11 128.36(16) . . ?
N1 C4 H4 106.9 . . ?
N1 C4 C5 111.94(14) . . ?
N1 C4 C6 111.46(13) . . ?
C5 C4 H4 106.9 . . ?
C6 C4 H4 106.9 . . ?
C6 C4 C5 112.39(14) . . ?
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 106.1 . . ?
N2 C7 C8 112.49(13) . . ?
N2 C7 C9 111.32(12) . . ?
C8 C7 H7 106.1 . . ?
C9 C7 H7 106.1 . . ?
C9 C7 C8 114.08(16) . . ?
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 . . ?
C13 C12 P1 122.21(11) . . ?
C13 C12 C17 118.82(13) . . ?
C17 C12 P1 118.45(11) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.09(14) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.52(16) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.87(15) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.02(15) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.61(15) . . ?
C16 C17 H17 119.7 . . ?
O1A S1A O2A 118.1(5) . . ?
O1A S1A O3A 112.4(5) . . ?
O1A S1A C18A 104.3(4) . . ?
O2A S1A O3A 112.3(5) . . ?
O2A S1A C18A 103.2(4) . . ?
O3A S1A C18A 104.8(4) . . ?
F1A C18A S1A 109.6(6) . . ?
F2A C18A S1A 113.3(6) . . ?
F2A C18A F1A 102.8(8) . . ?
F3A C18A S1A 115.8(6) . . ?
F3A C18A F1A 108.2(7) . . ?
F3A C18A F2A 106.2(7) . . ?
O2B S1B C18B 103.9(5) . . ?
O3B S1B O2B 110.4(5) . . ?
O3B S1B O1B 114.2(5) . . ?
O3B S1B C18B 101.8(5) . . ?
O1B S1B O2B 119.9(6) . . ?
O1B S1B C18B 104.2(5) . . ?
F1B C18B S1B 111.5(5) . . ?
F2B C18B S1B 109.8(6) . . ?
F2B C18B F1B 104.0(7) . . ?
F3B C18B S1B 113.0(6) . . ?
F3B C18B F1B 108.6(7) . . ?
F3B C18B F2B 109.5(7) . . ?

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 P1 C1 N1 47.70(14) 3_666 . . . ?
P1 P1 C1 N2 -125.34(11) 3_666 . . . ?
P1 P1 C12 C13 -122.24(12) 3_666 . . . ?
P1 P1 C12 C17 66.15(12) 3_666 . . . ?
P1 C12 C13 C14 -174.24(12) . . . . ?
P1 C12 C17 C16 174.69(12) . . . . ?
N1 C2 C3 N2 0.45(17) . . . . ?
N1 C2 C3 C11 -175.59(17) . . . . ?
C1 P1 C12 C13 -20.10(13) . . . . ?
C1 P1 C12 C17 168.29(11) . . . . ?
C1 N1 C2 C3 -0.33(17) . . . . ?
C1 N1 C2 C10 -176.95(16) . . . . ?
C1 N1 C4 C5 120.45(16) . . . . ?
C1 N1 C4 C6 -112.70(16) . . . . ?
C1 N2 C3 C2 -0.42(17) . . . . ?
C1 N2 C3 C11 175.85(15) . . . . ?
C1 N2 C7 C8 71.4(2) . . . . ?
C1 N2 C7 C9 -58.0(2) . . . . ?
C2 N1 C1 P1 -173.68(12) . . . . ?
C2 N1 C1 N2 0.08(16) . . . . ?
C2 N1 C4 C5 -58.5(2) . . . . ?
C2 N1 C4 C6 68.38(19) . . . . ?
C3 N2 C1 P1 174.80(10) . . . . ?
C3 N2 C1 N1 0.21(16) . . . . ?
C3 N2 C7 C8 -112.95(16) . . . . ?
C3 N2 C7 C9 117.58(16) . . . . ?
C4 N1 C1 P1 7.2(2) . . . . ?
C4 N1 C1 N2 -179.00(12) . . . . ?
C4 N1 C2 C3 178.72(14) . . . . ?
C4 N1 C2 C10 2.1(3) . . . . ?
C7 N2 C1 P1 -9.1(2) . . . . ?
C7 N2 C1 N1 176.28(13) . . . . ?
C7 N2 C3 C2 -176.77(13) . . . . ?
C7 N2 C3 C11 -0.5(2) . . . . ?
C10 C2 C3 N2 177.00(17) . . . . ?
C10 C2 C3 C11 1.0(3) . . . . ?
C12 P1 C1 N1 -57.22(15) . . . . ?
C12 P1 C1 N2 129.74(11) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C13 C12 C17 C16 2.8(2) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C14 C15 C16 C17 -1.1(3) . . . . ?
C15 C16 C17 C12 -0.9(3) . . . . ?
C17 C12 C13 C14 -2.7(2) . . . . ?
O1A S1A C18A F1A 54.9(8) . . . . ?
O1A S1A C18A F2A -59.3(9) . . . . ?
O1A S1A C18A F3A 177.6(7) . . . . ?
O2A S1A C18A F1A -69.1(7) . . . . ?
O2A S1A C18A F2A 176.7(7) . . . . ?
O2A S1A C18A F3A 53.6(8) . . . . ?
O3A S1A C18A F1A 173.2(6) . . . . ?
O3A S1A C18A F2A 59.0(8) . . . . ?
O3A S1A C18A F3A -64.1(8) . . . . ?
O2B S1B C18B F1B -69.5(8) . . . . ?
O2B S1B C18B F2B 175.7(7) . . . . ?
O2B S1B C18B F3B 53.1(8) . . . . ?
O3B S1B C18B F1B 175.8(6) . . . . ?
O3B S1B C18B F2B 61.0(7) . . . . ?
O3B S1B C18B F3B -61.6(7) . . . . ?
O1B S1B C18B F1B 56.7(7) . . . . ?
O1B S1B C18B F2B -58.1(8) . . . . ?
O1B S1B C18B F3B 179.3(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 1.125
_oxdiff_exptl_absorpt_empirical_full_min 0.882
####################################################################### 
# 
# 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_jjw1291
_database_code_depnum_ccdc_archive 'CCDC 2524567'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2020-10-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C37 H67 N4 P3 Pd, 2(C F3 O3 S), C6 H4 F2, 0.5(C4 H8 O)'
_chemical_formula_sum            'C47 H75 F8 N4 O6.50 P3 Pd S2'
_chemical_formula_weight         1215.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C184 H304 N28 O40 Pd4 S12 P1 F1 '
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/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                   16.6307(4)
_cell_length_b                   14.8734(2)
_cell_length_c                   23.4810(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.231(2)
_cell_angle_gamma                90
_cell_volume                     5576.65(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10601
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1950
_cell_measurement_theta_min      3.5350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.856
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 -1 0 0.0137
-10 1 0 0.0137
0 1 -5 0.0097
0 -1 5 0.0097
0 1 0 0.0799
0 -1 0 0.0799

_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.019
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
10.0001 -1.0000 -0.0002 -0.7281 0.4680 -0.4397
-10.0001 1.0000 0.0002 0.7281 -0.4680 0.4397
-0.0000 1.0000 -4.9999 -0.1366 -0.2965 0.1442
0.0000 -1.0000 4.9999 0.1366 0.2965 -0.1442
-0.0000 1.0000 0.0000 -0.0284 0.0239 0.0967
0.0000 -1.0000 -0.0000 0.0284 -0.0239 -0.0967

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25258
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         2.767
_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 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  32.00   0.50    7.50    --  -38.50  57.00-180.00  192
  2  ω   -107.00 -12.00   0.50    7.50    --  -38.50 -57.00  30.00  190
  3  ω    -60.00  34.00   0.50    7.50    --  -38.50  38.00 -30.00  188
  4  ω     46.00  97.00   0.50    7.50    --   42.50-125.00   0.00  102
  5  ω      6.00  54.00   0.50    7.50    --   42.50 -99.00-120.00   96
  6  ω    108.00 138.00   0.50   30.00    --  111.00 -77.00 -90.00   60
  7  ω     88.00 164.00   0.50   30.00    --  111.00  30.00  60.00  152
  8  ω     99.00 178.00   0.50   30.00    --  111.00  45.00   0.00  158
  9  ω    112.00 176.00   0.50   30.00    --  111.00  77.00 -60.00  128
 10  ω     50.00  75.00   0.50   30.00    --  111.00 -94.00-180.00   50
 11  ω     34.00  83.00   0.50   30.00    --  111.00 -94.00  60.00   98
 12  ω     48.00  75.00   0.50   30.00    --  111.00 -94.00-120.00   54
 13  ω     78.00 107.00   0.50   30.00    --  111.00 -94.00-120.00   58
 14  ω     80.00 107.00   0.50   30.00    --  111.00 -94.00 150.00   54
 15  ω     77.00 120.00   0.50   30.00    --  111.00 -30.00-180.00   86
 16  ω     31.00  39.00   0.50   30.00    --  111.00 -94.00 -90.00   16
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0756399000
_diffrn_orient_matrix_UB_12      -0.0283518000
_diffrn_orient_matrix_UB_13      0.0216488000
_diffrn_orient_matrix_UB_21      0.0491882000
_diffrn_orient_matrix_UB_22      0.0238929000
_diffrn_orient_matrix_UB_23      0.0640857000
_diffrn_orient_matrix_UB_31      -0.0342964000
_diffrn_orient_matrix_UB_32      0.0966914000
_diffrn_orient_matrix_UB_33      -0.0094918000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                8245
_reflns_number_total             9837
_reflns_odcompleteness_completeness 94.38
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         9837
_refine_ls_number_restraints     1140
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.006
_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)+(0.0974P)²+3.1227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7-C46 = O7-C49
 1.44 with sigma of 0.02
 C47-C48
 1.54 with sigma of 0.02
 C46-C47 = C48-C49
 1.53 with sigma of 0.02
 O7-C47 = O7-C48 = C46-C48 = C47-C49
 2.38 with sigma of 0.04
 F4A-S2A \\sim F4B-S2B
 with sigma of 0.04
 C39A-F5A \\sim C39B-F6B
 with sigma of 0.02
 F5A-S2A \\sim F6B-S2B
 with sigma of 0.04
 F6A-S2A \\sim F5B-S2B
 with sigma of 0.04
 C39A-S2A \\sim C39B-S2B
 with sigma of 0.02
 C39A-F6A \\sim C39B-F5B
 with sigma of 0.02
 C39A-F4A \\sim C39B-F4B
 with sigma of 0.02
 O6A-S2A \\sim O5B-S2B
 with sigma of 0.02
 O5A-S2A \\sim O6B-S2B
 with sigma of 0.02
 O4A-S2A \\sim O4B-S2B
 with sigma of 0.02
 F5A-F6A \\sim F6B-F5B
 with sigma of 0.04
 F4A-F6A \\sim F4B-F5B
 with sigma of 0.04
 C39A-O6A \\sim C39B-O5B
 with sigma of 0.04
 C39A-O5A \\sim C39B-O6B
 with sigma of 0.04
 O5A-O4A \\sim O6B-O4B
 with sigma of 0.04
 C39A-O4A \\sim C39B-O4B
 with sigma of 0.04
 O6A-O5A \\sim O5B-O6B
 with sigma of 0.04
 O6A-O4A \\sim O5B-O4B
 with sigma of 0.04
 F5A-F4A \\sim F6B-F4B
 with sigma of 0.04
 C47-C49 \\sim C46-C48
 with sigma of 0.04
 O7-C47 \\sim O7-C48
 with sigma of 0.04
 C46-C47 \\sim C47-C48 \\sim C48-C49
 with sigma of 0.02
 O7-C46 \\sim O7-C49
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C19B \\sim C19A \\sim C18 \\sim C20: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C19B \\sim C20 \\sim C19A \\sim C18: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 2A
O3A \\sim S1A \\sim O1A \\sim O2A \\sim C38A \\sim F2A \\sim F1A \\sim F3A
\\sim O2B \\sim S1B \\sim O3B \\sim O1B \\sim C38B \\sim F1B \\sim F3B \\sim
F2B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C41B \\sim F8B \\sim C40B \\sim C42B \\sim F7B \\sim C45B \\sim C43B \\sim C44B
\\sim C42A \\sim F7A \\sim C41A \\sim C40A \\sim F8A \\sim C43A \\sim C45A
\\sim C44A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O4B \\sim O5B \\sim S2B \\sim C39B \\sim O6B \\sim F6B \\sim F4B \\sim F5B
\\sim F6A \\sim C39A \\sim F5A \\sim F4A \\sim S2A \\sim O6A \\sim O5A \\sim
O4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
O7 \\sim C46 \\sim C47 \\sim C48 \\sim C49: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C39A, F5A, F4A, F6A, S2A, O6A, O5A, O4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3A, S1A, O1A, O2A, C38A, F2A, F1A, F3A, O2B, S1B, O3B, O1B, C38B, F1B, F3B,
 F2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41B, F8B, C40B, C42B, F7B, C45B, C43B, C44B, C42A, F7A, C41A, C40A, F8A,
 C43A, C45A, C44A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4B, O5B, S2B, C39B, O6B, F6B, F4B, F5B, F6A, C39A, F5A, F4A, S2A, O6A, O5A,
 O4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H18C)=Sof(H18D)=Sof(H20C)=Sof(H20D)=Sof(C19A)=Sof(H19A)=1-FVAR(1)
 Sof(H18A)=Sof(H18B)=Sof(H20A)=Sof(H20B)=Sof(C19B)=Sof(H19B)=FVAR(1)
 Sof(O2B)=Sof(S1B)=Sof(O3B)=Sof(O1B)=Sof(C38B)=Sof(F1B)=Sof(F3B)=Sof(F2B)=1-
 FVAR(2)
 Sof(S1A)=Sof(F1A)=Sof(O1A)=Sof(F2A)=Sof(O2A)=Sof(O3A)=Sof(F3A)=Sof(C38A)=
 FVAR(2)
 Sof(O5B)=Sof(C39B)=Sof(F6B)=Sof(F4B)=Sof(F5B)=Sof(S2B)=Sof(O6B)=Sof(O4B)=1-
 FVAR(3)
 Sof(C39A)=Sof(O6A)=Sof(F5A)=Sof(F4A)=Sof(O5A)=Sof(O4A)=Sof(F6A)=Sof(S2A)=
 FVAR(3)
 Fixed Sof: F7A(0.72) F8A(0.72) C43A(0.72) H43A(0.72) C42A(0.72) C41A(0.72)
 C40A(0.72) H40A(0.72) C45A(0.72) H45A(0.72) C44A(0.72) H44A(0.72) F8B(0.28)
 F7B(0.28) C41B(0.28) C40B(0.28) C45B(0.28) H45B(0.28) C44B(0.28) H44B(0.28)
 C43B(0.28) H43B(0.28) C42B(0.28) H42B(0.28) O7(0.5) C46(0.5) H46A(0.5)
 H46B(0.5) C47(0.5) H47A(0.5) H47B(0.5) C48(0.5) H48A(0.5) H48B(0.5) C49(0.5)
 H49A(0.5) H49B(0.5)
6.a Ternary CH refined with riding coordinates:
 C22(H22), C32(H32), C29(H29), C10(H10), C12(H12), C2(H2), C19B(H19B),
 C19A(H19A)
6.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C18(H18A,H18B), C18(H18C,H18D), C13(H13A,
 H13B), C35(H35A,H35B), C20(H20A,H20B), C20(H20C,H20D), C14(H14A,H14B),
 C36(H36A,H36B), C17(H17A,H17B), C37(H37A,H37B), C16(H16A,H16B), C15(H15A,H15B),
  C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B)
6.c Aromatic/amide H refined with riding coordinates:
 C43A(H43A), C40A(H40A), C45A(H45A), C44A(H44A), C45B(H45B), C44B(H44B),
 C43B(H43B), C42B(H42B)
6.d Fitted hexagon refined as free rotating group:
 C43A(C42A,C41A,C40A,C45A,C44A), C41B(C40B,C45B,C44B,C43B,C42B)
6.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C8(H8A,H8B,H8C), C24(H24A,H24B,H24C), C28(H28A,H28B,
 H28C), C23(H23A,H23B,H23C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C9(H9A,H9B,H9C),
 C30(H30A,H30B,H30C), C11(H11A,H11B,H11C), C3(H3A,H3B,H3C), C31(H31A,H31B,H31C)
;
_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
Pd1 Pd 0.32324(2) 0.68781(2) 0.42653(2) 0.03123(11) Uani 1 1 d . . . . .
P1 P 0.26184(6) 0.82854(6) 0.40102(4) 0.0324(2) Uani 1 1 d . . . . .
P3 P 0.43908(6) 0.78018(6) 0.43318(4) 0.0290(2) Uani 1 1 d . . . . .
P2 P 0.37478(6) 0.90734(6) 0.41810(4) 0.0336(2) Uani 1 1 d . . . . .
S1A S 0.16568(15) 0.38433(14) 0.30450(14) 0.0499(6) Uani 0.795(7) 1 d . U P A 1
C39A C 0.3677(7) 0.8303(7) 0.2020(5) 0.0613(15) Uani 0.581(3) 1 d D U P B 1
N3 N 0.5552(2) 0.8357(2) 0.37043(14) 0.0326(7) Uani 1 1 d . . . . .
O6A O 0.2191(6) 0.8292(6) 0.1330(6) 0.061(2) Uani 0.581(3) 1 d D U P B 1
N4 N 0.5135(2) 0.6985(2) 0.34891(14) 0.0336(7) Uani 1 1 d . . . . .
F5A F 0.3828(5) 0.7468(4) 0.1940(3) 0.0777(15) Uani 0.581(3) 1 d D U P B 1
F4A F 0.4428(6) 0.8692(6) 0.2157(4) 0.071(2) Uani 0.581(3) 1 d D U P B 1
F1A F 0.0380(3) 0.3302(3) 0.2189(2) 0.0701(13) Uani 0.795(7) 1 d . U P A 1
N2 N 0.1580(2) 0.7937(2) 0.28224(15) 0.0380(7) Uani 1 1 d . . . . .
N1 N 0.1780(2) 0.9365(2) 0.30137(15) 0.0381(7) Uani 1 1 d . . . . .
O5A O 0.2836(4) 0.9729(4) 0.1595(3) 0.0556(14) Uani 0.581(3) 1 d D U P B 1
O1A O 0.2395(5) 0.4327(6) 0.3028(5) 0.060(2) Uani 0.795(7) 1 d . U P A 1
C25 C 0.5935(3) 0.8058(3) 0.32879(18) 0.0368(9) Uani 1 1 d . . . . .
C27 C 0.5677(3) 0.7195(3) 0.31545(17) 0.0380(9) Uani 1 1 d . . . . .
C22 C 0.5708(3) 0.9231(2) 0.40312(19) 0.0369(8) Uani 1 1 d . . . . .
H22 H 0.531653 0.926003 0.427440 0.044 Uiso 1 1 calc R U . . .
C33 C 0.5829(3) 0.7030(3) 0.51224(18) 0.0394(9) Uani 1 1 d . . . . .
H33A H 0.612532 0.709961 0.482327 0.047 Uiso 1 1 calc R U . . .
H33B H 0.553882 0.645721 0.505717 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5063(2) 0.7703(2) 0.38223(16) 0.0303(8) Uani 1 1 d . . . . .
C34 C 0.6455(3) 0.7038(3) 0.57376(18) 0.0410(9) Uani 1 1 d . . . . .
H34A H 0.682745 0.652615 0.577499 0.049 Uiso 1 1 calc R U . . .
H34B H 0.679184 0.757981 0.578208 0.049 Uiso 1 1 calc R U . . .
C5 C 0.1279(3) 0.9285(3) 0.24376(19) 0.0408(9) Uani 1 1 d . . . . .
C32 C 0.5193(2) 0.7788(3) 0.50619(16) 0.0326(8) Uani 1 1 d . . . . .
H32 H 0.549760 0.835950 0.510673 0.039 Uiso 1 1 calc R U . . .
F2A F 0.0761(9) 0.4590(9) 0.2081(6) 0.173(6) Uani 0.795(7) 1 d . U P A 1
C18 C 0.3703(3) 0.5561(3) 0.4624(2) 0.0501(11) Uani 1 1 d . U . . .
H18A H 0.372216 0.509853 0.433693 0.060 Uiso 0.369(11) 1 calc R U P C 1
H18B H 0.418933 0.556157 0.496793 0.060 Uiso 0.369(11) 1 calc R U P C 1
H18C H 0.411527 0.528211 0.445896 0.060 Uiso 0.631(11) 1 calc R U P C 2
H18D H 0.382415 0.548821 0.505018 0.060 Uiso 0.631(11) 1 calc R U P C 2
C29 C 0.4738(3) 0.6099(3) 0.35231(18) 0.0423(10) Uani 1 1 d . . . . .
H29 H 0.438104 0.617542 0.378835 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6482(3) 0.8604(3) 0.3014(2) 0.0474(10) Uani 1 1 d . . . . .
H26A H 0.614342 0.900945 0.272787 0.071 Uiso 1 1 calc R U . . .
H26B H 0.678312 0.821159 0.282155 0.071 Uiso 1 1 calc R U . . .
H26C H 0.687292 0.894159 0.331703 0.071 Uiso 1 1 calc R U . . .
O2A O 0.1112(4) 0.4264(4) 0.3331(2) 0.0757(16) Uani 0.795(7) 1 d . U P A 1
C8 C 0.0612(3) 0.7979(3) 0.1755(2) 0.0502(11) Uani 1 1 d . . . . .
H8A H 0.023784 0.842304 0.152764 0.075 Uiso 1 1 calc R U . . .
H8B H 0.029297 0.749525 0.185313 0.075 Uiso 1 1 calc R U . . .
H8C H 0.096360 0.775129 0.152606 0.075 Uiso 1 1 calc R U . . .
C7 C 0.1150(3) 0.8403(3) 0.23187(18) 0.0419(9) Uani 1 1 d . . . . .
C1 C 0.1962(3) 0.8532(3) 0.32477(18) 0.0366(8) Uani 1 1 d . . . . .
C10 C 0.1637(3) 0.6944(3) 0.2889(2) 0.0418(10) Uani 1 1 d . . . . .
H10 H 0.207792 0.681611 0.325519 0.050 Uiso 1 1 calc R U . . .
C24 C 0.6584(3) 0.9251(3) 0.4454(2) 0.0452(10) Uani 1 1 d . . . . .
H24A H 0.669269 0.869449 0.466971 0.068 Uiso 1 1 calc R U . . .
H24B H 0.662790 0.974020 0.472798 0.068 Uiso 1 1 calc R U . . .
H24C H 0.698494 0.933026 0.423354 0.068 Uiso 1 1 calc R U . . .
C28 C 0.5905(3) 0.6574(3) 0.2725(2) 0.0497(11) Uani 1 1 d . . . . .
H28A H 0.613983 0.603245 0.292525 0.074 Uiso 1 1 calc R U . . .
H28B H 0.630787 0.686044 0.256151 0.074 Uiso 1 1 calc R U . . .
H28C H 0.541209 0.643115 0.241098 0.074 Uiso 1 1 calc R U . . .
C13 C 0.2331(3) 0.8464(3) 0.51204(19) 0.0423(9) Uani 1 1 d . . . . .
H13A H 0.237234 0.781539 0.516392 0.051 Uiso 1 1 calc R U . . .
H13B H 0.289146 0.871188 0.525348 0.051 Uiso 1 1 calc R U . . .
C12 C 0.1939(3) 0.8704(3) 0.44634(18) 0.0390(9) Uani 1 1 d . . . . .
H12 H 0.191468 0.936099 0.443080 0.047 Uiso 1 1 calc R U . . .
F7A F 0.8735(4) 0.8627(4) 0.5179(3) 0.0931(16) Uani 0.72 1 d . U P D 1
C35 C 0.6024(3) 0.7002(3) 0.6226(2) 0.0486(11) Uani 1 1 d . . . . .
H35A H 0.643968 0.706089 0.660782 0.058 Uiso 1 1 calc R U . . .
H35B H 0.575199 0.642344 0.621704 0.058 Uiso 1 1 calc R U . . .
O3A O 0.1804(5) 0.2907(4) 0.3173(4) 0.093(2) Uani 0.795(7) 1 d . U P A 1
C2 C 0.2065(3) 1.0213(3) 0.3336(2) 0.0421(9) Uani 1 1 d . . . . .
H2 H 0.242920 1.004427 0.372639 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2252(3) 0.5981(3) 0.4381(2) 0.0520(11) Uani 1 1 d . U . . .
H20A H 0.186412 0.623233 0.457965 0.062 Uiso 0.369(11) 1 calc R U P C 1
H20B H 0.198322 0.560224 0.404555 0.062 Uiso 0.369(11) 1 calc R U P C 1
H20C H 0.216119 0.597130 0.477150 0.062 Uiso 0.631(11) 1 calc R U P C 2
H20D H 0.173729 0.596501 0.405977 0.062 Uiso 0.631(11) 1 calc R U P C 2
C23 C 0.5510(3) 1.0026(3) 0.3606(2) 0.0483(11) Uani 1 1 d . . . . .
H23A H 0.594167 1.008532 0.340920 0.072 Uiso 1 1 calc R U . . .
H23B H 0.548346 1.056564 0.382453 0.072 Uiso 1 1 calc R U . . .
H23C H 0.498156 0.992871 0.331716 0.072 Uiso 1 1 calc R U . . .
C14 C 0.1801(3) 0.8835(4) 0.5502(2) 0.0533(12) Uani 1 1 d . . . . .
H14A H 0.180244 0.948648 0.548576 0.064 Uiso 1 1 calc R U . . .
H14B H 0.204462 0.865465 0.591061 0.064 Uiso 1 1 calc R U . . .
C36 C 0.5376(3) 0.7747(4) 0.61596(19) 0.0515(11) Uani 1 1 d . . . . .
H36A H 0.508259 0.767395 0.646005 0.062 Uiso 1 1 calc R U . . .
H36B H 0.565876 0.832400 0.622295 0.062 Uiso 1 1 calc R U . . .
C17 C 0.1044(3) 0.8347(4) 0.4247(2) 0.0599(13) Uani 1 1 d . . . . .
H17A H 0.105021 0.769524 0.426152 0.072 Uiso 1 1 calc R U . . .
H17B H 0.079630 0.852972 0.383928 0.072 Uiso 1 1 calc R U . . .
C6 C 0.0970(3) 1.0049(3) 0.2014(2) 0.0541(12) Uani 1 1 d . . . . .
H6A H 0.137470 1.017798 0.180327 0.081 Uiso 1 1 calc R U . . .
H6B H 0.089104 1.057228 0.223209 0.081 Uiso 1 1 calc R U . . .
H6C H 0.044755 0.988540 0.173749 0.081 Uiso 1 1 calc R U . . .
C4 C 0.2598(3) 1.0768(3) 0.3037(2) 0.0549(12) Uani 1 1 d . . . . .
H4A H 0.303469 1.039807 0.296818 0.082 Uiso 1 1 calc R U . . .
H4B H 0.284097 1.126330 0.328762 0.082 Uiso 1 1 calc R U . . .
H4C H 0.225358 1.099182 0.266477 0.082 Uiso 1 1 calc R U . . .
C37 C 0.4747(3) 0.7737(4) 0.55504(18) 0.0470(11) Uani 1 1 d . . . . .
H37A H 0.436942 0.824374 0.551455 0.056 Uiso 1 1 calc R U . . .
H37B H 0.441766 0.718985 0.550373 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1896(3) 0.6502(3) 0.2380(2) 0.0544(12) Uani 1 1 d . . . . .
H9A H 0.210484 0.590839 0.249515 0.082 Uiso 1 1 calc R U . . .
H9B H 0.232695 0.685511 0.228750 0.082 Uiso 1 1 calc R U . . .
H9C H 0.142045 0.646631 0.203680 0.082 Uiso 1 1 calc R U . . .
C30 C 0.5399(4) 0.5408(3) 0.3809(2) 0.0552(12) Uani 1 1 d . . . . .
H30A H 0.513046 0.486034 0.387190 0.083 Uiso 1 1 calc R U . . .
H30B H 0.573479 0.563379 0.418343 0.083 Uiso 1 1 calc R U . . .
H30C H 0.574842 0.529410 0.355418 0.083 Uiso 1 1 calc R U . . .
C11 C 0.0822(3) 0.6562(3) 0.2966(2) 0.0553(12) Uani 1 1 d . . . . .
H11A H 0.037181 0.668612 0.261762 0.083 Uiso 1 1 calc R U . . .
H11B H 0.070355 0.683637 0.330441 0.083 Uiso 1 1 calc R U . . .
H11C H 0.087654 0.592408 0.302565 0.083 Uiso 1 1 calc R U . . .
C3 C 0.1329(3) 1.0735(3) 0.3446(2) 0.0531(12) Uani 1 1 d . . . . .
H3A H 0.096131 1.092715 0.307351 0.080 Uiso 1 1 calc R U . . .
H3B H 0.153682 1.125130 0.368785 0.080 Uiso 1 1 calc R U . . .
H3C H 0.102867 1.035413 0.364532 0.080 Uiso 1 1 calc R U . . .
F3A F 0.1459(5) 0.3481(10) 0.1928(4) 0.174(5) Uani 0.795(7) 1 d . U P A 1
C16 C 0.0515(4) 0.8713(5) 0.4639(3) 0.0754(18) Uani 1 1 d . . . . .
H16A H 0.046390 0.936022 0.459157 0.091 Uiso 1 1 calc R U . . .
H16B H -0.004286 0.845721 0.450882 0.091 Uiso 1 1 calc R U . . .
C38A C 0.1037(7) 0.3817(7) 0.2272(4) 0.062(2) Uani 0.795(7) 1 d . U P A 1
C31 C 0.4172(4) 0.5797(4) 0.2927(2) 0.0610(13) Uani 1 1 d . . . . .
H31A H 0.450532 0.554320 0.269384 0.092 Uiso 1 1 calc R U . . .
H31B H 0.386544 0.630377 0.272303 0.092 Uiso 1 1 calc R U . . .
H31C H 0.378592 0.535226 0.298935 0.092 Uiso 1 1 calc R U . . .
C15 C 0.0899(4) 0.8493(5) 0.5288(3) 0.0703(16) Uani 1 1 d . . . . .
H15A H 0.089139 0.784695 0.534427 0.084 Uiso 1 1 calc R U . . .
H15B H 0.056837 0.876781 0.552235 0.084 Uiso 1 1 calc R U . . .
F8A F 0.8136(8) 0.8196(8) 0.4020(5) 0.156(5) Uani 0.72 1 d . U P D 1
C19B C 0.2976(8) 0.5695(7) 0.4726(6) 0.043(2) Uani 0.369(11) 1 d . U P C 1
H19B H 0.303421 0.581636 0.514543 0.051 Uiso 0.369(11) 1 calc R U P C 1
C43A C 0.7882(5) 0.6753(7) 0.4220(3) 0.112(3) Uani 0.72 1 d G U P D 1
H43A H 0.767154 0.661840 0.381926 0.135 Uiso 0.72 1 calc R U P D 1
C42A C 0.8157(5) 0.7618(5) 0.4397(2) 0.089(3) Uani 0.72 1 d G U P D 1
C41A C 0.8472(4) 0.7819(3) 0.4996(3) 0.0642(18) Uani 0.72 1 d G U P D 1
C40A C 0.8512(4) 0.7154(4) 0.5419(2) 0.0657(19) Uani 0.72 1 d G U P D 1
H40A H 0.872215 0.728876 0.582004 0.079 Uiso 0.72 1 calc R U P D 1
C45A C 0.8236(6) 0.6289(4) 0.5243(3) 0.096(3) Uani 0.72 1 d G U P D 1
H45A H 0.826273 0.584419 0.552581 0.115 Uiso 0.72 1 calc R U P D 1
C44A C 0.7922(6) 0.6088(5) 0.4643(4) 0.117(4) Uani 0.72 1 d G U P D 1
H44A H 0.773742 0.550900 0.452542 0.140 Uiso 0.72 1 calc R U P D 1
O4A O 0.3318(7) 0.8782(6) 0.0937(4) 0.0553(19) Uani 0.581(3) 1 d D U P B 1
F6A F 0.3399(8) 0.8354(6) 0.2521(4) 0.0715(19) Uani 0.581(3) 1 d D U P B 1
C19A C 0.2899(5) 0.5475(4) 0.4309(4) 0.0446(18) Uani 0.631(11) 1 d . U P C 2
H19A H 0.279265 0.513242 0.393901 0.054 Uiso 0.631(11) 1 calc R U P C 2
O2B O 0.2165(12) 0.2865(11) 0.2631(10) 0.066(5) Uani 0.205(7) 1 d . U P A 2
S1B S 0.1717(6) 0.3574(10) 0.2838(5) 0.060(3) Uani 0.205(7) 1 d . U P A 2
O3B O 0.221(3) 0.448(3) 0.309(2) 0.069(9) Uani 0.205(7) 1 d . U P A 2
O1B O 0.123(2) 0.307(2) 0.3142(13) 0.114(9) Uani 0.205(7) 1 d . U P A 2
C38B C 0.106(2) 0.404(3) 0.2116(17) 0.048(5) Uani 0.205(7) 1 d . U P A 2
F1B F 0.0605(13) 0.4716(16) 0.2150(12) 0.050(5) Uani 0.205(7) 1 d . U P A 2
F3B F 0.0553(15) 0.3298(14) 0.1847(13) 0.095(7) Uani 0.205(7) 1 d . U P A 2
F2B F 0.1432(13) 0.4227(17) 0.1866(8) 0.073(5) Uani 0.205(7) 1 d . U P A 2
F8B F 0.8364(15) 0.8668(14) 0.4169(12) 0.104(6) Uani 0.28 1 d . U P E 2
F7B F 0.856(2) 0.779(2) 0.5304(13) 0.173(9) Uani 0.28 1 d . U P E 2
C41B C 0.8288(14) 0.7539(12) 0.4327(11) 0.105(6) Uani 0.28 1 d G U P E 2
C40B C 0.8328(15) 0.7241(17) 0.4895(9) 0.115(6) Uani 0.28 1 d G U P E 2
C45B C 0.8017(16) 0.6398(18) 0.4977(8) 0.106(6) Uani 0.28 1 d G U P E 2
H45B H 0.804399 0.619848 0.535678 0.128 Uiso 0.28 1 calc R U P E 2
C44B C 0.7666(17) 0.5853(13) 0.4490(11) 0.123(7) Uani 0.28 1 d G U P E 2
H44B H 0.745838 0.528874 0.454403 0.147 Uiso 0.28 1 calc R U P E 2
C43B C 0.7626(13) 0.6151(13) 0.3921(9) 0.108(6) Uani 0.28 1 d G U P E 2
H43B H 0.739169 0.578647 0.359555 0.129 Uiso 0.28 1 calc R U P E 2
C42B C 0.7937(13) 0.6994(14) 0.3840(8) 0.092(5) Uani 0.28 1 d G U P E 2
H42B H 0.791061 0.719393 0.345980 0.110 Uiso 0.28 1 calc R U P E 2
S2A S 0.29181(13) 0.88299(13) 0.13993(9) 0.0467(5) Uani 0.581(3) 1 d D U P B 1
O5B O 0.3373(12) 0.8128(10) 0.2626(7) 0.062(2) Uani 0.419(3) 1 d D U P B 2
C39B C 0.3212(7) 0.8112(6) 0.1491(4) 0.0447(15) Uani 0.419(3) 1 d D U P B 2
F6B F 0.2384(6) 0.8015(7) 0.1364(6) 0.056(2) Uani 0.419(3) 1 d D U P B 2
F4B F 0.3423(8) 0.8524(7) 0.1059(5) 0.055(2) Uani 0.419(3) 1 d D U P B 2
F5B F 0.3512(5) 0.7271(4) 0.1549(4) 0.0608(16) Uani 0.419(3) 1 d D U P B 2
S2B S 0.3610(2) 0.8703(2) 0.22041(14) 0.0552(8) Uani 0.419(3) 1 d D U P B 2
O6B O 0.4442(9) 0.8935(10) 0.2287(7) 0.063(3) Uani 0.419(3) 1 d D U P B 2
O4B O 0.3154(6) 0.9549(5) 0.2079(4) 0.0641(19) Uani 0.419(3) 1 d D U P B 2
O7 O 0.0697(11) 0.9091(14) -0.0059(6) 0.174(7) Uani 0.5 1 d D U P F -1
C46 C 0.0519(19) 0.936(2) 0.0460(8) 0.162(9) Uani 0.5 1 d D U P F -1
H46A H 0.103796 0.948266 0.076406 0.195 Uiso 0.5 1 calc R U P F -1
H46B H 0.022531 0.888799 0.060033 0.195 Uiso 0.5 1 calc R U P F -1
C47 C -0.0019(17) 1.0213(18) 0.0350(8) 0.156(9) Uani 0.5 1 d D U P F -1
H47A H 0.030170 1.073709 0.052655 0.187 Uiso 0.5 1 calc R U P F -1
H47B H -0.050075 1.015130 0.050336 0.187 Uiso 0.5 1 calc R U P F -1
C48 C -0.0284(15) 1.0269(17) -0.0328(8) 0.151(8) Uani 0.5 1 d D U P F -1
H48A H -0.001848 1.077754 -0.046114 0.181 Uiso 0.5 1 calc R U P F -1
H48B H -0.088635 1.033226 -0.047942 0.181 Uiso 0.5 1 calc R U P F -1
C49 C 0.0012(18) 0.938(2) -0.0537(8) 0.179(10) Uani 0.5 1 d D U P F -1
H49A H -0.043442 0.893369 -0.061873 0.215 Uiso 0.5 1 calc R U P F -1
H49B H 0.018727 0.946765 -0.089340 0.215 Uiso 0.5 1 calc R U P F -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
Pd1 P1 2.3326(10) . ?
Pd1 P3 2.3357(10) . ?
Pd1 C18 2.189(4) . ?
Pd1 C20 2.182(4) . ?
Pd1 C19B 2.169(9) . ?
Pd1 C19A 2.169(6) . ?
P1 P2 2.1543(14) . ?
P1 C1 1.854(4) . ?
P1 C12 1.863(4) . ?
P3 P2 2.1528(13) . ?
P3 C21 1.857(4) . ?
P3 C32 1.855(4) . ?
S1A O1A 1.433(9) . ?
S1A O2A 1.415(6) . ?
S1A O3A 1.432(6) . ?
S1A C38A 1.821(10) . ?
C39A F5A 1.292(12) . ?
C39A F4A 1.332(13) . ?
C39A F6A 1.380(13) . ?
C39A S2A 1.817(10) . ?
N3 C25 1.380(5) . ?
N3 C22 1.494(5) . ?
N3 C21 1.346(5) . ?
O6A S2A 1.420(10) . ?
N4 C27 1.387(5) . ?
N4 C21 1.348(5) . ?
N4 C29 1.486(5) . ?
F1A C38A 1.303(10) . ?
N2 C7 1.385(6) . ?
N2 C1 1.353(6) . ?
N2 C10 1.485(5) . ?
N1 C5 1.382(5) . ?
N1 C1 1.354(5) . ?
N1 C2 1.479(6) . ?
O5A S2A 1.433(6) . ?
C25 C27 1.362(6) . ?
C25 C26 1.493(6) . ?
C27 C28 1.492(6) . ?
C22 H22 0.9800 . ?
C22 C24 1.517(6) . ?
C22 C23 1.523(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.527(6) . ?
C33 C32 1.525(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.514(6) . ?
C5 C7 1.346(6) . ?
C5 C6 1.503(6) . ?
C32 H32 0.9800 . ?
C32 C37 1.532(5) . ?
F2A C38A 1.271(15) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C18 C19B 1.311(14) . ?
C18 C19A 1.341(9) . ?
C29 H29 0.9800 . ?
C29 C30 1.517(7) . ?
C29 C31 1.520(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C7 1.512(6) . ?
C10 H10 0.9800 . ?
C10 C9 1.530(7) . ?
C10 C11 1.527(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.540(6) . ?
C13 C14 1.524(6) . ?
C12 H12 0.9800 . ?
C12 C17 1.527(7) . ?
F7A C41A 1.309(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.522(7) . ?
C2 H2 0.9800 . ?
C2 C4 1.518(6) . ?
C2 C3 1.531(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 C19B 1.320(14) . ?
C20 C19A 1.362(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.530(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.518(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.538(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
F3A C38A 1.307(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.515(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
F8A C42A 1.227(11) . ?
C19B H19B 0.9800 . ?
C43A H43A 0.9300 . ?
C43A C42A 1.3900 . ?
C43A C44A 1.3900 . ?
C42A C41A 1.3900 . ?
C41A C40A 1.3900 . ?
C40A H40A 0.9300 . ?
C40A C45A 1.3900 . ?
C45A H45A 0.9300 . ?
C45A C44A 1.3900 . ?
C44A H44A 0.9300 . ?
O4A S2A 1.425(10) . ?
C19A H19A 0.9800 . ?
O2B S1B 1.45(2) . ?
S1B O3B 1.60(5) . ?
S1B O1B 1.43(3) . ?
S1B C38B 1.88(4) . ?
C38B F1B 1.27(4) . ?
C38B F3B 1.43(4) . ?
C38B F2B 1.00(5) . ?
F8B C41B 1.73(3) . ?
F7B C40B 1.23(3) . ?
C41B C40B 1.3900 . ?
C41B C42B 1.3900 . ?
C40B C45B 1.3900 . ?
C45B H45B 0.9300 . ?
C45B C44B 1.3900 . ?
C44B H44B 0.9300 . ?
C44B C43B 1.3900 . ?
C43B H43B 0.9300 . ?
C43B C42B 1.3900 . ?
C42B H42B 0.9300 . ?
O5B S2B 1.443(11) . ?
C39B F6B 1.333(13) . ?
C39B F4B 1.314(13) . ?
C39B F5B 1.339(11) . ?
C39B S2B 1.842(10) . ?
S2B O6B 1.387(14) . ?
S2B O4B 1.456(9) . ?
O7 C46 1.393(14) . ?
O7 C49 1.422(14) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.527(13) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.530(13) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.543(13) . ?
C49 H49A 0.9700 . ?
C49 H49B 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
P1 Pd1 P3 77.47(3) . . ?
C18 Pd1 P1 170.31(14) . . ?
C18 Pd1 P3 107.52(14) . . ?
C20 Pd1 P1 106.97(14) . . ?
C20 Pd1 P3 169.29(14) . . ?
C20 Pd1 C18 66.69(19) . . ?
C19B Pd1 P1 136.3(3) . . ?
C19B Pd1 P3 135.8(4) . . ?
C19B Pd1 C18 35.0(4) . . ?
C19B Pd1 C20 35.3(4) . . ?
C19A Pd1 P1 140.9(2) . . ?
C19A Pd1 P3 141.2(2) . . ?
C19A Pd1 C18 35.8(2) . . ?
C19A Pd1 C20 36.5(2) . . ?
P2 P1 Pd1 98.29(5) . . ?
C1 P1 Pd1 121.52(13) . . ?
C1 P1 P2 108.60(13) . . ?
C1 P1 C12 101.43(19) . . ?
C12 P1 Pd1 116.43(14) . . ?
C12 P1 P2 110.40(14) . . ?
P2 P3 Pd1 98.23(5) . . ?
C21 P3 Pd1 122.95(12) . . ?
C21 P3 P2 108.93(12) . . ?
C32 P3 Pd1 114.96(13) . . ?
C32 P3 P2 110.94(13) . . ?
C32 P3 C21 100.82(17) . . ?
P3 P2 P1 85.40(5) . . ?
O1A S1A C38A 103.5(6) . . ?
O2A S1A O1A 117.3(5) . . ?
O2A S1A O3A 115.2(5) . . ?
O2A S1A C38A 102.9(4) . . ?
O3A S1A O1A 113.4(5) . . ?
O3A S1A C38A 101.8(5) . . ?
F5A C39A F4A 104.1(9) . . ?
F5A C39A F6A 107.5(8) . . ?
F5A C39A S2A 114.7(8) . . ?
F4A C39A F6A 106.6(10) . . ?
F4A C39A S2A 113.7(7) . . ?
F6A C39A S2A 109.7(8) . . ?
C25 N3 C22 126.5(3) . . ?
C21 N3 C25 109.7(3) . . ?
C21 N3 C22 123.4(3) . . ?
C27 N4 C29 126.8(3) . . ?
C21 N4 C27 109.2(3) . . ?
C21 N4 C29 123.9(3) . . ?
C7 N2 C10 126.2(4) . . ?
C1 N2 C7 109.1(4) . . ?
C1 N2 C10 124.7(4) . . ?
C5 N1 C2 126.4(3) . . ?
C1 N1 C5 108.9(4) . . ?
C1 N1 C2 124.7(3) . . ?
N3 C25 C26 126.0(4) . . ?
C27 C25 N3 106.8(4) . . ?
C27 C25 C26 127.1(4) . . ?
N4 C27 C28 124.9(4) . . ?
C25 C27 N4 107.1(3) . . ?
C25 C27 C28 128.0(4) . . ?
N3 C22 H22 106.9 . . ?
N3 C22 C24 110.5(3) . . ?
N3 C22 C23 111.4(3) . . ?
C24 C22 H22 106.9 . . ?
C24 C22 C23 113.9(4) . . ?
C23 C22 H22 106.9 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 C34 110.8(3) . . ?
N3 C21 P3 125.6(3) . . ?
N3 C21 N4 107.2(3) . . ?
N4 C21 P3 127.1(3) . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 C33 112.0(4) . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
N1 C5 C6 125.7(4) . . ?
C7 C5 N1 107.7(4) . . ?
C7 C5 C6 126.5(4) . . ?
P3 C32 H32 107.9 . . ?
C33 C32 P3 113.3(3) . . ?
C33 C32 H32 107.9 . . ?
C33 C32 C37 111.2(3) . . ?
C37 C32 P3 108.6(3) . . ?
C37 C32 H32 107.9 . . ?
Pd1 C18 H18A 116.4 . . ?
Pd1 C18 H18B 116.4 . . ?
Pd1 C18 H18C 116.5 . . ?
Pd1 C18 H18D 116.5 . . ?
H18A C18 H18B 113.4 . . ?
H18C C18 H18D 113.5 . . ?
C19B C18 Pd1 71.7(5) . . ?
C19B C18 H18A 116.4 . . ?
C19B C18 H18B 116.4 . . ?
C19A C18 Pd1 71.3(3) . . ?
C19A C18 H18C 116.5 . . ?
C19A C18 H18D 116.5 . . ?
N4 C29 H29 106.8 . . ?
N4 C29 C30 110.3(4) . . ?
N4 C29 C31 112.6(4) . . ?
C30 C29 H29 106.8 . . ?
C30 C29 C31 113.1(4) . . ?
C31 C29 H29 106.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
N2 C7 C8 125.3(4) . . ?
C5 C7 N2 107.2(4) . . ?
C5 C7 C8 127.5(4) . . ?
N2 C1 P1 127.7(3) . . ?
N2 C1 N1 107.1(4) . . ?
N1 C1 P1 125.3(3) . . ?
N2 C10 H10 107.2 . . ?
N2 C10 C9 111.6(4) . . ?
N2 C10 C11 110.5(4) . . ?
C9 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C11 C10 C9 112.8(4) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 C12 110.6(4) . . ?
P1 C12 H12 107.8 . . ?
C13 C12 P1 109.9(3) . . ?
C13 C12 H12 107.8 . . ?
C17 C12 P1 112.6(3) . . ?
C17 C12 C13 110.6(4) . . ?
C17 C12 H12 107.8 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C34 C35 C36 111.5(4) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
N1 C2 H2 106.6 . . ?
N1 C2 C4 111.8(4) . . ?
N1 C2 C3 111.2(4) . . ?
C4 C2 H2 106.6 . . ?
C4 C2 C3 113.6(4) . . ?
C3 C2 H2 106.6 . . ?
Pd1 C20 H20A 116.4 . . ?
Pd1 C20 H20B 116.4 . . ?
Pd1 C20 H20C 116.5 . . ?
Pd1 C20 H20D 116.5 . . ?
H20A C20 H20B 113.4 . . ?
H20C C20 H20D 113.5 . . ?
C19B C20 Pd1 71.8(5) . . ?
C19B C20 H20A 116.4 . . ?
C19B C20 H20B 116.4 . . ?
C19A C20 Pd1 71.2(3) . . ?
C19A C20 H20C 116.5 . . ?
C19A C20 H20D 116.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.2(4) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 C35 111.8(4) . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C12 C17 H17A 109.6 . . ?
C12 C17 H17B 109.6 . . ?
C12 C17 C16 110.2(4) . . ?
H17A C17 H17B 108.1 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C36 C37 C32 110.8(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C15 C16 C17 112.0(5) . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
F1A C38A S1A 112.3(6) . . ?
F1A C38A F3A 104.7(9) . . ?
F2A C38A S1A 112.4(9) . . ?
F2A C38A F1A 106.0(11) . . ?
F2A C38A F3A 109.3(12) . . ?
F3A C38A S1A 111.8(9) . . ?
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 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 C14 110.9(5) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
Pd1 C19B H19B 112.0 . . ?
C18 C19B Pd1 73.3(5) . . ?
C18 C19B C20 131.9(10) . . ?
C18 C19B H19B 112.0 . . ?
C20 C19B Pd1 72.9(5) . . ?
C20 C19B H19B 112.0 . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
F8A C42A C43A 119.5(9) . . ?
F8A C42A C41A 120.4(9) . . ?
C41A C42A C43A 120.0 . . ?
F7A C41A C42A 121.7(5) . . ?
F7A C41A C40A 118.3(5) . . ?
C40A C41A C42A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C41A C40A C45A 120.0 . . ?
C45A C40A H40A 120.0 . . ?
C40A C45A H45A 120.0 . . ?
C40A C45A C44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
Pd1 C19A H19A 116.4 . . ?
C18 C19A Pd1 72.9(3) . . ?
C18 C19A C20 125.4(7) . . ?
C18 C19A H19A 116.4 . . ?
C20 C19A Pd1 72.3(3) . . ?
C20 C19A H19A 116.4 . . ?
O2B S1B O3B 118.7(14) . . ?
O2B S1B C38B 101.1(14) . . ?
O3B S1B C38B 98(2) . . ?
O1B S1B O2B 101.7(19) . . ?
O1B S1B O3B 123(3) . . ?
O1B S1B C38B 112(2) . . ?
F1B C38B S1B 116(3) . . ?
F1B C38B F3B 111(3) . . ?
F3B C38B S1B 103(3) . . ?
F2B C38B S1B 109(3) . . ?
F2B C38B F1B 107(4) . . ?
F2B C38B F3B 110(3) . . ?
C40B C41B F8B 121.9(17) . . ?
C40B C41B C42B 120.0 . . ?
C42B C41B F8B 115.3(17) . . ?
F7B C40B C41B 117(2) . . ?
F7B C40B C45B 122(2) . . ?
C41B C40B C45B 120.0 . . ?
C40B C45B H45B 120.0 . . ?
C44B C45B C40B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C45B C44B C43B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C42B C43B C44B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
O6A S2A C39A 103.1(6) . . ?
O6A S2A O5A 114.1(5) . . ?
O6A S2A O4A 116.6(7) . . ?
O5A S2A C39A 104.6(5) . . ?
O4A S2A C39A 102.8(5) . . ?
O4A S2A O5A 113.4(5) . . ?
F6B C39B F5B 104.7(8) . . ?
F6B C39B S2B 109.9(8) . . ?
F4B C39B F6B 111.0(11) . . ?
F4B C39B F5B 110.0(9) . . ?
F4B C39B S2B 112.0(8) . . ?
F5B C39B S2B 109.0(8) . . ?
O5B S2B C39B 104.1(8) . . ?
O5B S2B O4B 115.1(9) . . ?
O6B S2B O5B 120.3(11) . . ?
O6B S2B C39B 109.6(7) . . ?
O6B S2B O4B 104.8(8) . . ?
O4B S2B C39B 101.3(5) . . ?
C46 O7 C49 106.5(16) . . ?
O7 C46 H46A 109.5 . . ?
O7 C46 H46B 109.5 . . ?
O7 C46 C47 110.6(13) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C46 C47 H47A 111.4 . . ?
C46 C47 H47B 111.4 . . ?
C46 C47 C48 101.9(10) . . ?
H47A C47 H47B 109.3 . . ?
C48 C47 H47A 111.4 . . ?
C48 C47 H47B 111.4 . . ?
C47 C48 H48A 110.7 . . ?
C47 C48 H48B 110.7 . . ?
C47 C48 C49 105.0(11) . . ?
H48A C48 H48B 108.8 . . ?
C49 C48 H48A 110.7 . . ?
C49 C48 H48B 110.7 . . ?
O7 C49 C48 105.2(14) . . ?
O7 C49 H49A 110.7 . . ?
O7 C49 H49B 110.7 . . ?
C48 C49 H49A 110.7 . . ?
C48 C49 H49B 110.7 . . ?
H49A C49 H49B 108.8 . . ?

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
Pd1 P1 C1 N2 19.6(4) . . . . ?
Pd1 P1 C1 N1 -160.3(3) . . . . ?
Pd1 P1 C12 C13 39.5(3) . . . . ?
Pd1 P1 C12 C17 -84.3(4) . . . . ?
Pd1 P3 C21 N3 157.4(3) . . . . ?
Pd1 P3 C21 N4 -20.3(4) . . . . ?
Pd1 P3 C32 C33 86.0(3) . . . . ?
Pd1 P3 C32 C37 -38.0(3) . . . . ?
Pd1 C18 C19B C20 47.1(10) . . . . ?
Pd1 C18 C19A C20 -52.4(5) . . . . ?
Pd1 C20 C19B C18 -47.2(11) . . . . ?
Pd1 C20 C19A C18 52.7(5) . . . . ?
P1 C12 C17 C16 179.8(4) . . . . ?
P3 C32 C37 C36 -178.6(3) . . . . ?
P2 P1 C1 N2 132.2(3) . . . . ?
P2 P1 C1 N1 -47.6(4) . . . . ?
P2 P1 C12 C13 -71.4(3) . . . . ?
P2 P1 C12 C17 164.8(3) . . . . ?
P2 P3 C21 N3 43.6(4) . . . . ?
P2 P3 C21 N4 -134.1(3) . . . . ?
P2 P3 C32 C33 -163.6(3) . . . . ?
P2 P3 C32 C37 72.3(3) . . . . ?
N3 C25 C27 N4 0.6(5) . . . . ?
N3 C25 C27 C28 179.4(4) . . . . ?
F5A C39A S2A O6A 58.7(9) . . . . ?
F5A C39A S2A O5A 178.4(7) . . . . ?
F5A C39A S2A O4A -62.9(9) . . . . ?
F4A C39A S2A O6A 178.4(9) . . . . ?
F4A C39A S2A O5A -62.0(9) . . . . ?
F4A C39A S2A O4A 56.7(10) . . . . ?
N1 C5 C7 N2 -0.5(5) . . . . ?
N1 C5 C7 C8 177.2(4) . . . . ?
O1A S1A C38A F1A 171.9(7) . . . . ?
O1A S1A C38A F2A -68.8(11) . . . . ?
O1A S1A C38A F3A 54.5(10) . . . . ?
C25 N3 C22 C24 -67.6(5) . . . . ?
C25 N3 C22 C23 60.1(5) . . . . ?
C25 N3 C21 P3 -177.5(3) . . . . ?
C25 N3 C21 N4 0.6(4) . . . . ?
C27 N4 C21 P3 177.8(3) . . . . ?
C27 N4 C21 N3 -0.2(4) . . . . ?
C27 N4 C29 C30 65.7(5) . . . . ?
C27 N4 C29 C31 -61.8(6) . . . . ?
C22 N3 C25 C27 173.4(4) . . . . ?
C22 N3 C25 C26 -9.9(7) . . . . ?
C22 N3 C21 P3 8.2(5) . . . . ?
C22 N3 C21 N4 -173.7(3) . . . . ?
C33 C34 C35 C36 -54.1(5) . . . . ?
C33 C32 C37 C36 56.1(5) . . . . ?
C21 P3 C32 C33 -48.4(3) . . . . ?
C21 P3 C32 C37 -172.4(3) . . . . ?
C21 N3 C25 C27 -0.7(5) . . . . ?
C21 N3 C25 C26 176.0(4) . . . . ?
C21 N3 C22 C24 105.7(4) . . . . ?
C21 N3 C22 C23 -126.6(4) . . . . ?
C21 N4 C27 C25 -0.2(5) . . . . ?
C21 N4 C27 C28 -179.1(4) . . . . ?
C21 N4 C29 C30 -109.2(4) . . . . ?
C21 N4 C29 C31 123.4(4) . . . . ?
C34 C33 C32 P3 -178.3(3) . . . . ?
C34 C33 C32 C37 -55.7(5) . . . . ?
C34 C35 C36 C37 54.4(6) . . . . ?
C5 N1 C1 P1 179.9(3) . . . . ?
C5 N1 C1 N2 0.1(5) . . . . ?
C5 N1 C2 C4 -61.5(6) . . . . ?
C5 N1 C2 C3 66.6(5) . . . . ?
C32 P3 C21 N3 -73.2(4) . . . . ?
C32 P3 C21 N4 109.1(4) . . . . ?
C32 C33 C34 C35 54.9(5) . . . . ?
C29 N4 C27 C25 -175.7(4) . . . . ?
C29 N4 C27 C28 5.4(7) . . . . ?
C29 N4 C21 P3 -6.5(6) . . . . ?
C29 N4 C21 N3 175.4(4) . . . . ?
C26 C25 C27 N4 -176.1(4) . . . . ?
C26 C25 C27 C28 2.7(8) . . . . ?
O2A S1A C38A F1A -65.5(9) . . . . ?
O2A S1A C38A F2A 53.8(11) . . . . ?
O2A S1A C38A F3A 177.1(9) . . . . ?
C7 N2 C1 P1 179.7(3) . . . . ?
C7 N2 C1 N1 -0.4(5) . . . . ?
C7 N2 C10 C9 50.4(6) . . . . ?
C7 N2 C10 C11 -76.0(5) . . . . ?
C1 P1 C12 C13 173.7(3) . . . . ?
C1 P1 C12 C17 49.8(4) . . . . ?
C1 N2 C7 C5 0.6(5) . . . . ?
C1 N2 C7 C8 -177.2(4) . . . . ?
C1 N2 C10 C9 -128.1(4) . . . . ?
C1 N2 C10 C11 105.6(5) . . . . ?
C1 N1 C5 C7 0.3(5) . . . . ?
C1 N1 C5 C6 -177.1(4) . . . . ?
C1 N1 C2 C4 119.8(4) . . . . ?
C1 N1 C2 C3 -112.1(5) . . . . ?
C10 N2 C7 C5 -178.1(4) . . . . ?
C10 N2 C7 C8 4.1(7) . . . . ?
C10 N2 C1 P1 -1.6(6) . . . . ?
C10 N2 C1 N1 178.3(4) . . . . ?
C13 C12 C17 C16 56.4(6) . . . . ?
C13 C14 C15 C16 -55.6(7) . . . . ?
C12 P1 C1 N2 -111.5(4) . . . . ?
C12 P1 C1 N1 68.7(4) . . . . ?
C12 C13 C14 C15 56.6(5) . . . . ?
C12 C17 C16 C15 -56.1(7) . . . . ?
F7A C41A C40A C45A 179.8(7) . . . . ?
C35 C36 C37 C32 -55.2(6) . . . . ?
O3A S1A C38A F1A 54.1(9) . . . . ?
O3A S1A C38A F2A 173.4(11) . . . . ?
O3A S1A C38A F3A -63.3(10) . . . . ?
C2 N1 C5 C7 -178.6(4) . . . . ?
C2 N1 C5 C6 4.0(7) . . . . ?
C2 N1 C1 P1 -1.2(6) . . . . ?
C2 N1 C1 N2 178.9(4) . . . . ?
C14 C13 C12 P1 177.7(3) . . . . ?
C14 C13 C12 C17 -57.4(5) . . . . ?
C17 C16 C15 C14 55.4(8) . . . . ?
C6 C5 C7 N2 176.9(4) . . . . ?
C6 C5 C7 C8 -5.4(8) . . . . ?
F8A C42A C41A F7A 1.7(9) . . . . ?
F8A C42A C41A C40A -178.5(10) . . . . ?
C43A C42A C41A F7A -179.8(7) . . . . ?
C43A C42A C41A C40A 0.0 . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C42A C41A C40A C45A 0.0 . . . . ?
C41A C40A C45A C44A 0.0 . . . . ?
C40A C45A C44A C43A 0.0 . . . . ?
C44A C43A C42A F8A 178.5(10) . . . . ?
C44A C43A C42A C41A 0.0 . . . . ?
F6A C39A S2A O6A -62.4(9) . . . . ?
F6A C39A S2A O5A 57.3(9) . . . . ?
F6A C39A S2A O4A 176.0(9) . . . . ?
O2B S1B C38B F1B -178(3) . . . . ?
O2B S1B C38B F3B 61(3) . . . . ?
O2B S1B C38B F2B -56(3) . . . . ?
O3B S1B C38B F1B -56(4) . . . . ?
O3B S1B C38B F3B -178(3) . . . . ?
O3B S1B C38B F2B 66(3) . . . . ?
O1B S1B C38B F1B 75(4) . . . . ?
O1B S1B C38B F3B -47(3) . . . . ?
O1B S1B C38B F2B -163(3) . . . . ?
F8B C41B C40B F7B -12(3) . . . . ?
F8B C41B C40B C45B 160(2) . . . . ?
F8B C41B C42B C43B -161.5(19) . . . . ?
F7B C40B C45B C44B 172(3) . . . . ?
C41B C40B C45B C44B 0.0 . . . . ?
C40B C41B C42B C43B 0.0 . . . . ?
C40B C45B C44B C43B 0.0 . . . . ?
C45B C44B C43B C42B 0.0 . . . . ?
C44B C43B C42B C41B 0.0 . . . . ?
C42B C41B C40B F7B -172(3) . . . . ?
C42B C41B C40B C45B 0.0 . . . . ?
F6B C39B S2B O5B 60.1(11) . . . . ?
F6B C39B S2B O6B -170.0(10) . . . . ?
F6B C39B S2B O4B -59.7(9) . . . . ?
F4B C39B S2B O5B -176.1(12) . . . . ?
F4B C39B S2B O6B -46.2(12) . . . . ?
F4B C39B S2B O4B 64.2(10) . . . . ?
F5B C39B S2B O5B -54.2(11) . . . . ?
F5B C39B S2B O6B 75.7(10) . . . . ?
F5B C39B S2B O4B -173.9(7) . . . . ?
O7 C46 C47 C48 12(4) . . . . ?
C46 O7 C49 C48 34(3) . . . . ?
C46 C47 C48 C49 9(4) . . . . ?
C47 C48 C49 O7 -26(3) . . . . ?
C49 O7 C46 C47 -29(4) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.484
_oxdiff_exptl_absorpt_empirical_full_min 0.747
####################################################################### 
# 
# 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_jjw0914
_database_code_depnum_ccdc_archive 'CCDC 2524561'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2026-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C34 H62 N4 P2), 2(C F3 O3 S), 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H66 Cl4 F6 N4 O6 P2 S2'
_chemical_formula_weight         1056.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C76 H132 Cl8 F12 N8 O12 P4 S4 '
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      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                   9.6285(3)
_cell_length_b                   24.5346(7)
_cell_length_c                   11.7235(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.159(3)
_cell_angle_gamma                90
_cell_volume                     2564.91(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8946
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9770
_cell_measurement_theta_min      3.5880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.025
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.624
_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    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0420
1 4 -7 0.0486
-5 -4 6 0.0447
6 7 -2 0.0720
0 -4 7 0.0420
0 4 -7 0.0420
1 -15 -2 0.0342
6 0 -2 0.0690
0 -15 -2 0.0252

_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.079
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 0.9997 -0.0001 0.0503 0.0335 0.0171
1.0050 3.9975 -6.9991 -0.0064 -0.0178 0.9735
-5.0053 -3.9869 5.9987 0.3321 -0.6096 -0.7056
6.0052 6.9828 -1.9996 -0.1972 1.0264 0.1871
-0.0048 -4.0001 6.9993 -0.0793 0.1640 -1.0070
0.0048 4.0001 -6.9993 0.0793 -0.1640 1.0070
0.9943 -14.9982 -1.9976 -0.8754 -0.4408 -0.0218
6.0020 -0.0153 -1.9987 -0.5495 0.7922 0.0674
-0.0059 -14.9956 -1.9978 -0.7896 -0.5870 0.0117

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20967
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.751
_diffrn_reflns_theta_min         3.603
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_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 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  40.00   0.50    3.50    --  -38.50  19.00 -90.00  230
  2  ω     23.00  98.00   0.50    3.50    --   42.50-125.00-150.00  150
  3  ω     20.00 115.00   0.50    3.50    --   42.50  38.00 -30.00  190
  4  ω      1.00  82.00   0.50    3.50    --   42.50 -99.00-120.00  162
  5  ω     30.00 109.00   0.50   14.00    --  111.00 -94.00-180.00  158
  6  ω     94.00 178.00   0.50   14.00    --  111.00 125.00-120.00  168
  7  ω     83.00 178.00   0.50   14.00    --  111.00  61.00-120.00  190
  8  ω     83.00 178.00   0.50   14.00    --  111.00  61.00 -90.00  190
  9  ω     94.00 178.00   0.50   14.00    --  111.00 125.00  60.00  168
 10  ω     30.00 109.00   0.50   14.00    --  111.00 -94.00-120.00  158
 11  ω     37.00 142.00   0.50   14.00    --  111.00 -77.00  60.00  210
 12  ω     30.00 109.00   0.50   14.00    --  111.00 -94.00  30.00  158
 13  ω     30.00 109.00   0.50   14.00    --  111.00 -94.00 -90.00  158
 14  ω     80.00 178.00   0.50   14.00    --  111.00  77.00 150.00  196
 15  ω     39.00 121.00   0.50   14.00    --  111.00-125.00  90.00  164
;
_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      -0.0856276000
_diffrn_orient_matrix_UB_12      0.0503726000
_diffrn_orient_matrix_UB_13      0.0173924000
_diffrn_orient_matrix_UB_21      0.1462594000
_diffrn_orient_matrix_UB_22      0.0334118000
_diffrn_orient_matrix_UB_23      0.0426215000
_diffrn_orient_matrix_UB_31      -0.0333848000
_diffrn_orient_matrix_UB_32      0.0171021000
_diffrn_orient_matrix_UB_33      -0.1341211000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                4786
_reflns_number_total             5355
_reflns_odcompleteness_completeness 99.98
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5355
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²+3.0221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1889
_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. Same fragment restrains
{C12B, C17B, C16B, C15B, C14B, C13B} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C12A, C13A, C14A, C15A, C16A, C17A}
{P1B, N2B, N1B, C1B, C3B, C2B, C5B, C4B, C9B, C11B, C10B, C6B, C8B, C7B} sigma
for 1-2: 0.02, 1-3: 0.02
as in
{P1A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A}
3. Others
 Sof(P1B)=Sof(N2B)=Sof(N1B)=Sof(C1B)=Sof(C3B)=Sof(C2B)=Sof(C5B)=Sof(H5BA)=
 Sof(H5BB)=Sof(H5BC)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=Sof(C9B)=Sof(H9B)=
 Sof(C11B)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C10B)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C6B)=Sof(H6B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C7B)=
 Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=Sof(C12B)=Sof(H12B)=Sof(C17B)=Sof(H17A)=
 Sof(H17B)=Sof(C16B)=Sof(H16A)=Sof(H16B)=Sof(C15B)=Sof(H15A)=Sof(H15B)=
 Sof(C14B)=Sof(H14A)=Sof(H14B)=Sof(C13B)=Sof(H13A)=Sof(H13B)=1-FVAR(1)
 Sof(P1A)=Sof(N1A)=Sof(N2A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6A)=Sof(H6A)=
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11A)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13C)=Sof(H13D)=
 Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=
 Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17C)=Sof(H17D)=FVAR(1)
 Sof(Cl2B)=Sof(Cl1B)=Sof(C19B)=Sof(H2BA)=Sof(H2BB)=1-FVAR(2)
 Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(Cl1A)=Sof(Cl2A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C9B(H9B), C6B(H6B), C12B(H12B), C6A(H6A), C9A(H9A), C12A(H12A)
4.b Secondary CH2 refined with riding coordinates:
 C17B(H17A,H17B), C16B(H16A,H16B), C15B(H15A,H15B), C14B(H14A,H14B), C13B(H13A,
 H13B), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,H15D), C16A(H16C,H16D),
 C17A(H17C,H17D), C19A(H19A,H19B), C19B(H2BA,H2BB)
4.c Idealised Me refined as rotating group:
 C5B(H5BA,H5BB,H5BC), C4B(H4BA,H4BB,H4BC), C11B(H11A,H11B,H11C), C10B(H10A,
 H10B,H10C), C8B(H8BA,H8BB,H8BC), C7B(H7BA,H7BB,H7BC), C4A(H4AA,H4AB,H4AC),
 C5A(H5AA,H5AB,H5AC), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C10A(H10D,H10E,
 H10F), C11A(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
P1B P 0.6195(5) 0.48729(18) 0.5411(4) 0.0343(13) Uiso 0.171(3) 1 d D . P A 2
N2B N 0.5256(17) 0.3809(5) 0.5955(10) 0.034(5) Uiso 0.171(3) 1 d D . P A 2
N1B N 0.6843(19) 0.4231(5) 0.7542(11) 0.034(6) Uiso 0.171(3) 1 d D . P A 2
C1B C 0.602(2) 0.4267(5) 0.6279(10) 0.034(3) Uiso 0.171(3) 1 d D . P A 2
C3B C 0.570(7) 0.3444(13) 0.696(3) 0.040(16) Uiso 0.171(3) 1 d D . P A 2
C2B C 0.683(4) 0.3704(7) 0.7884(17) 0.021(7) Uiso 0.171(3) 1 d D . P A 2
C5B C 0.509(3) 0.2893(8) 0.697(2) 0.054(9) Uiso 0.171(3) 1 d D . P A 2
H5BA H 0.401807 0.290043 0.656811 0.081 Uiso 0.171(3) 1 calc R U P A 2
H5BB H 0.536099 0.277280 0.780471 0.081 Uiso 0.171(3) 1 calc R U P A 2
H5BC H 0.549870 0.264589 0.654099 0.081 Uiso 0.171(3) 1 calc R U P A 2
C4B C 0.755(3) 0.3507(11) 0.9210(16) 0.055(9) Uiso 0.171(3) 1 d D . P A 2
H4BA H 0.740292 0.377422 0.975160 0.082 Uiso 0.171(3) 1 calc R U P A 2
H4BB H 0.860683 0.345477 0.941561 0.082 Uiso 0.171(3) 1 calc R U P A 2
H4BC H 0.710331 0.316860 0.929850 0.082 Uiso 0.171(3) 1 calc R U P A 2
C9B C 0.4199(19) 0.3655(8) 0.4680(13) 0.044(5) Uiso 0.171(3) 1 d D . P A 2
H9B H 0.419554 0.395980 0.413776 0.053 Uiso 0.171(3) 1 calc R U P A 2
C11B C 0.477(3) 0.3157(9) 0.421(2) 0.050(6) Uiso 0.171(3) 1 d D . P A 2
H11A H 0.584687 0.316056 0.453231 0.075 Uiso 0.171(3) 1 calc R U P A 2
H11B H 0.439918 0.316665 0.332531 0.075 Uiso 0.171(3) 1 calc R U P A 2
H11C H 0.442450 0.283197 0.447208 0.075 Uiso 0.171(3) 1 calc R U P A 2
C10B C 0.2623(18) 0.3603(11) 0.464(2) 0.059(6) Uiso 0.171(3) 1 d D . P A 2
H10A H 0.253351 0.327123 0.504584 0.089 Uiso 0.171(3) 1 calc R U P A 2
H10B H 0.192793 0.359714 0.380431 0.089 Uiso 0.171(3) 1 calc R U P A 2
H10C H 0.240276 0.390784 0.506266 0.089 Uiso 0.171(3) 1 calc R U P A 2
C6B C 0.776(2) 0.4702(7) 0.8207(15) 0.038(5) Uiso 0.171(3) 1 d D . P A 2
H6B H 0.732486 0.502454 0.770671 0.045 Uiso 0.171(3) 1 calc R U P A 2
C8B C 0.936(2) 0.4665(12) 0.827(2) 0.063(8) Uiso 0.171(3) 1 d D . P A 2
H8BA H 0.967688 0.429097 0.838003 0.094 Uiso 0.171(3) 1 calc R U P A 2
H8BB H 1.000224 0.487576 0.895952 0.094 Uiso 0.171(3) 1 calc R U P A 2
H8BC H 0.941074 0.480382 0.752607 0.094 Uiso 0.171(3) 1 calc R U P A 2
C7B C 0.764(3) 0.4797(15) 0.944(2) 0.085(13) Uiso 0.171(3) 1 d D . P A 2
H7BA H 0.661555 0.474196 0.936301 0.127 Uiso 0.171(3) 1 calc R U P A 2
H7BB H 0.793539 0.516303 0.971066 0.127 Uiso 0.171(3) 1 calc R U P A 2
H7BC H 0.827482 0.454498 1.003598 0.127 Uiso 0.171(3) 1 calc R U P A 2
C12B C 0.653(2) 0.4579(8) 0.4035(16) 0.033(4) Uiso 0.171(3) 1 d D . P A 2
H12B H 0.560759 0.440340 0.348504 0.040 Uiso 0.171(3) 1 calc R U P A 2
C17B C 0.698(2) 0.5019(7) 0.3312(17) 0.033(5) Uiso 0.171(3) 1 d D . P A 2
H17A H 0.617309 0.528116 0.298744 0.040 Uiso 0.171(3) 1 calc R U P A 2
H17B H 0.785992 0.521050 0.386170 0.040 Uiso 0.171(3) 1 calc R U P A 2
C16B C 0.732(3) 0.4774(11) 0.226(2) 0.053(10) Uiso 0.171(3) 1 d D . P A 2
H16A H 0.640172 0.463323 0.164359 0.063 Uiso 0.171(3) 1 calc R U P A 2
H16B H 0.769908 0.505700 0.187361 0.063 Uiso 0.171(3) 1 calc R U P A 2
C15B C 0.846(4) 0.4318(13) 0.269(3) 0.051(13) Uiso 0.171(3) 1 d D . P A 2
H15A H 0.943009 0.446973 0.319616 0.061 Uiso 0.171(3) 1 calc R U P A 2
H15B H 0.857013 0.414965 0.197385 0.061 Uiso 0.171(3) 1 calc R U P A 2
C14B C 0.801(5) 0.3884(10) 0.342(3) 0.069(14) Uiso 0.171(3) 1 d D . P A 2
H14A H 0.879239 0.361015 0.371171 0.083 Uiso 0.171(3) 1 calc R U P A 2
H14B H 0.709598 0.370648 0.288659 0.083 Uiso 0.171(3) 1 calc R U P A 2
C13B C 0.777(3) 0.4147(10) 0.452(2) 0.064(9) Uiso 0.171(3) 1 d D . P A 2
H13A H 0.747197 0.387077 0.497511 0.077 Uiso 0.171(3) 1 calc R U P A 2
H13B H 0.868856 0.431421 0.506593 0.077 Uiso 0.171(3) 1 calc R U P A 2
P1A P 0.40837(8) 0.47673(3) 0.51439(7) 0.0264(2) Uani 0.829(3) 1 d D . P A 1
N1A N 0.4804(4) 0.36966(13) 0.5923(3) 0.0303(6) Uani 0.829(3) 1 d D . P A 1
N2A N 0.6349(5) 0.42438(11) 0.7284(3) 0.0270(6) Uani 0.829(3) 1 d D . P A 1
C1A C 0.5205(4) 0.42278(12) 0.6163(3) 0.0262(6) Uani 0.829(3) 1 d D . P A 1
C2A C 0.5657(12) 0.3377(4) 0.6913(6) 0.035(3) Uani 0.829(3) 1 d D . P A 1
C3A C 0.6605(9) 0.3724(2) 0.7758(6) 0.0366(19) Uani 0.829(3) 1 d D . P A 1
C4A C 0.5518(6) 0.27770(18) 0.7031(5) 0.0466(11) Uani 0.829(3) 1 d D . P A 1
H4AA H 0.447774 0.267610 0.669622 0.070 Uiso 0.829(3) 1 calc R U P A 1
H4AB H 0.594882 0.267576 0.788408 0.070 Uiso 0.829(3) 1 calc R U P A 1
H4AC H 0.603720 0.259234 0.658740 0.070 Uiso 0.829(3) 1 calc R U P A 1
C5A C 0.7817(5) 0.35559(18) 0.8972(5) 0.0428(10) Uani 0.829(3) 1 d D . P A 1
H5AA H 0.750224 0.364441 0.963607 0.064 Uiso 0.829(3) 1 calc R U P A 1
H5AB H 0.872863 0.374664 0.908208 0.064 Uiso 0.829(3) 1 calc R U P A 1
H5AC H 0.798445 0.317039 0.896722 0.064 Uiso 0.829(3) 1 calc R U P A 1
C6A C 0.3630(5) 0.35007(16) 0.4748(3) 0.0406(8) Uani 0.829(3) 1 d D . P A 1
H6A H 0.340408 0.380446 0.416356 0.049 Uiso 0.829(3) 1 calc R U P A 1
C7A C 0.4201(7) 0.3036(2) 0.4192(4) 0.0546(11) Uani 0.829(3) 1 d D . P A 1
H7AA H 0.518131 0.312447 0.421218 0.082 Uiso 0.829(3) 1 calc R U P A 1
H7AB H 0.352974 0.298123 0.335399 0.082 Uiso 0.829(3) 1 calc R U P A 1
H7AC H 0.425263 0.270962 0.465621 0.082 Uiso 0.829(3) 1 calc R U P A 1
C8A C 0.2193(5) 0.3372(2) 0.4949(5) 0.0532(10) Uani 0.829(3) 1 d D . P A 1
H8AA H 0.234433 0.305576 0.546399 0.080 Uiso 0.829(3) 1 calc R U P A 1
H8AB H 0.139874 0.330309 0.416962 0.080 Uiso 0.829(3) 1 calc R U P A 1
H8AC H 0.192864 0.367660 0.534107 0.080 Uiso 0.829(3) 1 calc R U P A 1
C9A C 0.7138(5) 0.47479(13) 0.7899(3) 0.0299(7) Uani 0.829(3) 1 d D . P A 1
H9A H 0.662299 0.505539 0.737706 0.036 Uiso 0.829(3) 1 calc R U P A 1
C10A C 0.8762(5) 0.47606(16) 0.7991(4) 0.0371(8) Uani 0.829(3) 1 d D . P A 1
H10D H 0.933796 0.449609 0.858403 0.056 Uiso 0.829(3) 1 calc R U P A 1
H10E H 0.917446 0.511708 0.824402 0.056 Uiso 0.829(3) 1 calc R U P A 1
H10F H 0.879537 0.467675 0.720151 0.056 Uiso 0.829(3) 1 calc R U P A 1
C11A C 0.7011(6) 0.48306(17) 0.9143(4) 0.0390(8) Uani 0.829(3) 1 d D . P A 1
H11D H 0.597552 0.481722 0.904332 0.058 Uiso 0.829(3) 1 calc R U P A 1
H11E H 0.742478 0.517878 0.947284 0.058 Uiso 0.829(3) 1 calc R U P A 1
H11F H 0.755454 0.454774 0.969834 0.058 Uiso 0.829(3) 1 calc R U P A 1
C12A C 0.3599(4) 0.51956(17) 0.6253(3) 0.0295(7) Uani 0.829(3) 1 d D . P A 1
H12A H 0.451970 0.533588 0.688736 0.035 Uiso 0.829(3) 1 calc R U P A 1
C13A C 0.2756(4) 0.48345(19) 0.6856(3) 0.0355(8) Uani 0.829(3) 1 d D . P A 1
H13C H 0.187695 0.467837 0.622254 0.043 Uiso 0.829(3) 1 calc R U P A 1
H13D H 0.340140 0.453775 0.729719 0.043 Uiso 0.829(3) 1 calc R U P A 1
C14A C 0.2284(7) 0.5164(2) 0.7737(4) 0.0426(12) Uani 0.829(3) 1 d D . P A 1
H14C H 0.317019 0.529690 0.840272 0.051 Uiso 0.829(3) 1 calc R U P A 1
H14D H 0.173795 0.493091 0.809198 0.051 Uiso 0.829(3) 1 calc R U P A 1
C15A C 0.1301(10) 0.5644(3) 0.7097(8) 0.0442(16) Uani 0.829(3) 1 d D . P A 1
H15C H 0.105699 0.585663 0.769411 0.053 Uiso 0.829(3) 1 calc R U P A 1
H15D H 0.037139 0.551165 0.648077 0.053 Uiso 0.829(3) 1 calc R U P A 1
C16A C 0.2114(7) 0.6005(2) 0.6481(5) 0.0447(13) Uani 0.829(3) 1 d D . P A 1
H16C H 0.145549 0.629912 0.604078 0.054 Uiso 0.829(3) 1 calc R U P A 1
H16D H 0.299256 0.616583 0.710743 0.054 Uiso 0.829(3) 1 calc R U P A 1
C17A C 0.2591(5) 0.56747(18) 0.5584(3) 0.0361(8) Uani 0.829(3) 1 d D . P A 1
H17C H 0.312980 0.590816 0.522401 0.043 Uiso 0.829(3) 1 calc R U P A 1
H17D H 0.170779 0.553648 0.492329 0.043 Uiso 0.829(3) 1 calc R U P A 1
S1 S 0.26593(9) 0.35972(4) 0.07237(9) 0.0529(3) Uani 1 1 d . . . . .
F1 F 0.5254(3) 0.33709(11) 0.0565(3) 0.0759(7) Uani 1 1 d . . . . .
F2 F 0.3431(4) 0.33758(13) -0.1176(3) 0.0880(9) Uani 1 1 d . . . . .
F3 F 0.4302(3) 0.41300(9) -0.0259(2) 0.0649(6) Uani 1 1 d . . . . .
O1 O 0.2430(3) 0.30201(11) 0.0817(3) 0.0662(8) Uani 1 1 d . . . . .
O2 O 0.3489(3) 0.38723(12) 0.1877(3) 0.0619(7) Uani 1 1 d . . . . .
O3 O 0.1402(3) 0.38822(13) -0.0102(3) 0.0738(9) Uani 1 1 d . . . . .
C18 C 0.3977(4) 0.36186(16) -0.0073(4) 0.0566(9) Uani 1 1 d . . . . .
Cl2B Cl 0.911(2) 0.2260(8) 0.7607(18) 0.082(5) Uiso 0.098(4) 1 d . . P B 2
Cl1B Cl 0.887(2) 0.2994(9) 0.5783(19) 0.111(6) Uiso 0.098(4) 1 d . . P B 2
C19A C 1.0389(5) 0.2716(2) 0.7332(5) 0.0674(13) Uani 0.902(4) 1 d . . P B 1
H19A H 1.086580 0.278258 0.821044 0.081 Uiso 0.902(4) 1 calc R U P B 1
H19B H 1.116253 0.261275 0.703165 0.081 Uiso 0.902(4) 1 calc R U P B 1
C19B C 0.878(6) 0.250(3) 0.656(5) 0.077(13) Uiso 0.098(4) 1 d . . P B 2
H2BA H 0.770074 0.245987 0.625103 0.092 Uiso 0.098(4) 1 calc R U P B 2
H2BB H 0.910804 0.222086 0.613812 0.092 Uiso 0.098(4) 1 calc R U P B 2
Cl1A Cl 0.90881(17) 0.21753(8) 0.7070(2) 0.0877(5) Uani 0.902(4) 1 d . . P B 1
Cl2A Cl 0.95046(19) 0.33191(7) 0.65857(15) 0.0896(7) Uani 0.902(4) 1 d . . 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
P1B P1B 2.222(8) 3_666 ?
P1B C1B 1.845(11) . ?
P1B C12B 1.903(16) . ?
N2B C1B 1.319(13) . ?
N2B C3B 1.410(13) . ?
N2B C9B 1.505(13) . ?
N1B C1B 1.394(13) . ?
N1B C2B 1.355(13) . ?
N1B C6B 1.485(13) . ?
C3B C2B 1.370(16) . ?
C3B C5B 1.476(16) . ?
C2B C4B 1.522(15) . ?
C5B H5BA 0.9600 . ?
C5B H5BB 0.9600 . ?
C5B H5BC 0.9600 . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C9B H9B 0.9800 . ?
C9B C11B 1.526(16) . ?
C9B C10B 1.509(17) . ?
C11B H11A 0.9600 . ?
C11B H11B 0.9600 . ?
C11B H11C 0.9600 . ?
C10B H10A 0.9600 . ?
C10B H10B 0.9600 . ?
C10B H10C 0.9600 . ?
C6B H6B 0.9800 . ?
C6B C8B 1.513(17) . ?
C6B C7B 1.516(16) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C12B H12B 0.9800 . ?
C12B C17B 1.532(17) . ?
C12B C13B 1.534(18) . ?
C17B H17A 0.9700 . ?
C17B H17B 0.9700 . ?
C17B C16B 1.517(16) . ?
C16B H16A 0.9700 . ?
C16B H16B 0.9700 . ?
C16B C15B 1.515(17) . ?
C15B H15A 0.9700 . ?
C15B H15B 0.9700 . ?
C15B C14B 1.531(18) . ?
C14B H14A 0.9700 . ?
C14B H14B 0.9700 . ?
C14B C13B 1.538(19) . ?
C13B H13A 0.9700 . ?
C13B H13B 0.9700 . ?
P1A P1A 2.2317(14) 3_666 ?
P1A C1A 1.837(3) . ?
P1A C12A 1.863(3) . ?
N1A C1A 1.358(4) . ?
N1A C2A 1.385(6) . ?
N1A C6A 1.493(5) . ?
N2A C1A 1.359(5) . ?
N2A C3A 1.376(5) . ?
N2A C9A 1.488(5) . ?
C2A C3A 1.362(8) . ?
C2A C4A 1.490(8) . ?
C3A C5A 1.518(7) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6A H6A 0.9800 . ?
C6A C7A 1.515(5) . ?
C6A C8A 1.522(6) . ?
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 1.527(5) . ?
C9A C11A 1.522(4) . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12A H12A 0.9800 . ?
C12A C13A 1.542(5) . ?
C12A C17A 1.538(6) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.510(5) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.521(6) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A C16A 1.531(5) . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A C17A 1.530(7) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
S1 O1 1.443(3) . ?
S1 O2 1.452(3) . ?
S1 O3 1.417(3) . ?
S1 C18 1.838(4) . ?
F1 C18 1.321(5) . ?
F2 C18 1.338(5) . ?
F3 C18 1.331(4) . ?
Cl2B C19B 1.29(6) . ?
Cl1B C19B 1.54(6) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A Cl1A 1.770(5) . ?
C19A Cl2A 1.766(5) . ?
C19B H2BA 0.9700 . ?
C19B H2BB 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
C1B P1B C12B 104.0(8) . . ?
C1B N2B C3B 109.9(9) . . ?
C1B N2B C9B 126.5(11) . . ?
C3B N2B C9B 123.3(11) . . ?
C1B N1B C6B 119.7(10) . . ?
C2B N1B C1B 108.0(9) . . ?
C2B N1B C6B 131.2(12) . . ?
N2B C1B P1B 133.2(8) . . ?
N2B C1B N1B 106.5(9) . . ?
N1B C1B P1B 120.2(8) . . ?
N2B C3B C5B 126.4(13) . . ?
C2B C3B N2B 105.4(12) . . ?
C2B C3B C5B 128.2(13) . . ?
N1B C2B C3B 107.7(12) . . ?
N1B C2B C4B 123.6(14) . . ?
C3B C2B C4B 125.6(16) . . ?
C3B C5B H5BA 109.5 . . ?
C3B C5B H5BB 109.5 . . ?
C3B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C2B C4B H4BA 109.5 . . ?
C2B C4B H4BB 109.5 . . ?
C2B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
N2B C9B H9B 106.8 . . ?
N2B C9B C11B 111.1(12) . . ?
N2B C9B C10B 110.1(13) . . ?
C11B C9B H9B 106.8 . . ?
C10B C9B H9B 106.8 . . ?
C10B C9B C11B 114.8(15) . . ?
C9B C11B H11A 109.5 . . ?
C9B C11B H11B 109.5 . . ?
C9B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C9B C10B H10A 109.5 . . ?
C9B C10B H10B 109.5 . . ?
C9B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
N1B C6B H6B 106.1 . . ?
N1B C6B C8B 111.9(13) . . ?
N1B C6B C7B 112.0(14) . . ?
C8B C6B H6B 106.1 . . ?
C8B C6B C7B 113.9(15) . . ?
C7B C6B H6B 106.1 . . ?
C6B C8B H8BA 109.5 . . ?
C6B C8B H8BB 109.5 . . ?
C6B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C6B C7B H7BA 109.5 . . ?
C6B C7B H7BB 109.5 . . ?
C6B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
P1B C12B H12B 108.8 . . ?
C17B C12B P1B 112.2(12) . . ?
C17B C12B H12B 108.8 . . ?
C17B C12B C13B 110.5(12) . . ?
C13B C12B P1B 107.8(13) . . ?
C13B C12B H12B 108.8 . . ?
C12B C17B H17A 109.3 . . ?
C12B C17B H17B 109.3 . . ?
H17A C17B H17B 108.0 . . ?
C16B C17B C12B 111.4(13) . . ?
C16B C17B H17A 109.3 . . ?
C16B C17B H17B 109.3 . . ?
C17B C16B H16A 109.2 . . ?
C17B C16B H16B 109.2 . . ?
H16A C16B H16B 107.9 . . ?
C15B C16B C17B 112.1(15) . . ?
C15B C16B H16A 109.2 . . ?
C15B C16B H16B 109.2 . . ?
C16B C15B H15A 109.2 . . ?
C16B C15B H15B 109.2 . . ?
C16B C15B C14B 111.9(16) . . ?
H15A C15B H15B 107.9 . . ?
C14B C15B H15A 109.2 . . ?
C14B C15B H15B 109.2 . . ?
C15B C14B H14A 109.6 . . ?
C15B C14B H14B 109.6 . . ?
C15B C14B C13B 110.2(16) . . ?
H14A C14B H14B 108.1 . . ?
C13B C14B H14A 109.6 . . ?
C13B C14B H14B 109.6 . . ?
C12B C13B C14B 108.9(14) . . ?
C12B C13B H13A 109.9 . . ?
C12B C13B H13B 109.9 . . ?
C14B C13B H13A 109.9 . . ?
C14B C13B H13B 109.9 . . ?
H13A C13B H13B 108.3 . . ?
C1A P1A P1A 99.38(11) . 3_666 ?
C1A P1A C12A 101.13(15) . . ?
C12A P1A P1A 103.72(12) . 3_666 ?
C1A N1A C2A 109.6(4) . . ?
C1A N1A C6A 123.9(3) . . ?
C2A N1A C6A 126.5(4) . . ?
C1A N2A C3A 108.7(4) . . ?
C1A N2A C9A 124.9(3) . . ?
C3A N2A C9A 126.4(4) . . ?
N1A C1A P1A 120.3(2) . . ?
N1A C1A N2A 107.0(3) . . ?
N2A C1A P1A 132.1(2) . . ?
N1A C2A C4A 126.2(5) . . ?
C3A C2A N1A 106.2(6) . . ?
C3A C2A C4A 127.5(4) . . ?
N2A C3A C5A 126.0(5) . . ?
C2A C3A N2A 108.4(5) . . ?
C2A C3A C5A 125.4(5) . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
N1A C6A H6A 106.9 . . ?
N1A C6A C7A 111.6(4) . . ?
N1A C6A C8A 109.9(3) . . ?
C7A C6A H6A 106.9 . . ?
C7A C6A C8A 114.2(4) . . ?
C8A C6A H6A 106.9 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6A C8A H8AA 109.5 . . ?
C6A C8A H8AB 109.5 . . ?
C6A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N2A C9A H9A 106.9 . . ?
N2A C9A C10A 111.9(3) . . ?
N2A C9A C11A 111.4(3) . . ?
C10A C9A H9A 106.9 . . ?
C11A C9A H9A 106.9 . . ?
C11A C9A C10A 112.3(4) . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9A C11A H11D 109.5 . . ?
C9A C11A H11E 109.5 . . ?
C9A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
P1A C12A H12A 109.6 . . ?
C13A C12A P1A 108.0(3) . . ?
C13A C12A H12A 109.6 . . ?
C17A C12A P1A 110.6(2) . . ?
C17A C12A H12A 109.6 . . ?
C17A C12A C13A 109.4(3) . . ?
C12A C13A H13C 109.5 . . ?
C12A C13A H13D 109.5 . . ?
H13C C13A H13D 108.1 . . ?
C14A C13A C12A 110.7(4) . . ?
C14A C13A H13C 109.5 . . ?
C14A C13A H13D 109.5 . . ?
C13A C14A H14C 109.3 . . ?
C13A C14A H14D 109.3 . . ?
C13A C14A C15A 111.6(4) . . ?
H14C C14A H14D 108.0 . . ?
C15A C14A H14C 109.3 . . ?
C15A C14A H14D 109.3 . . ?
C14A C15A H15C 109.6 . . ?
C14A C15A H15D 109.6 . . ?
C14A C15A C16A 110.3(5) . . ?
H15C C15A H15D 108.1 . . ?
C16A C15A H15C 109.6 . . ?
C16A C15A H15D 109.6 . . ?
C15A C16A H16C 109.5 . . ?
C15A C16A H16D 109.5 . . ?
H16C C16A H16D 108.1 . . ?
C17A C16A C15A 110.9(5) . . ?
C17A C16A H16C 109.5 . . ?
C17A C16A H16D 109.5 . . ?
C12A C17A H17C 109.5 . . ?
C12A C17A H17D 109.5 . . ?
C16A C17A C12A 110.5(3) . . ?
C16A C17A H17C 109.5 . . ?
C16A C17A H17D 109.5 . . ?
H17C C17A H17D 108.1 . . ?
O1 S1 O2 115.57(19) . . ?
O1 S1 C18 102.78(18) . . ?
O2 S1 C18 102.52(17) . . ?
O3 S1 O1 114.86(18) . . ?
O3 S1 O2 115.8(2) . . ?
O3 S1 C18 102.4(2) . . ?
F1 C18 S1 111.8(3) . . ?
F1 C18 F2 106.6(4) . . ?
F1 C18 F3 107.5(3) . . ?
F2 C18 S1 112.5(3) . . ?
F3 C18 S1 111.1(3) . . ?
F3 C18 F2 107.0(3) . . ?
H19A C19A H19B 108.0 . . ?
Cl1A C19A H19A 109.4 . . ?
Cl1A C19A H19B 109.4 . . ?
Cl2A C19A H19A 109.4 . . ?
Cl2A C19A H19B 109.4 . . ?
Cl2A C19A Cl1A 111.4(3) . . ?
Cl2B C19B Cl1B 152(5) . . ?
Cl2B C19B H2BA 98.7 . . ?
Cl2B C19B H2BB 98.7 . . ?
Cl1B C19B H2BA 98.7 . . ?
Cl1B C19B H2BB 98.7 . . ?
H2BA C19B H2BB 103.9 . . ?

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
P1B P1B C1B N2B 58(2) 3_666 . . . ?
P1B P1B C1B N1B -123.7(15) 3_666 . . . ?
P1B C12B C17B C16B 177.1(15) . . . . ?
P1B C12B C13B C14B 177.5(18) . . . . ?
N2B C3B C2B N1B 12(7) . . . . ?
N2B C3B C2B C4B 172(4) . . . . ?
C1B N2B C3B C2B -3(6) . . . . ?
C1B N2B C3B C5B 179(6) . . . . ?
C1B N2B C9B C11B 116(2) . . . . ?
C1B N2B C9B C10B -115(2) . . . . ?
C1B N1B C2B C3B -16(5) . . . . ?
C1B N1B C2B C4B -177(3) . . . . ?
C1B N1B C6B C8B -92(2) . . . . ?
C1B N1B C6B C7B 138(2) . . . . ?
C3B N2B C1B P1B 171(4) . . . . ?
C3B N2B C1B N1B -7(4) . . . . ?
C3B N2B C9B C11B -56(5) . . . . ?
C3B N2B C9B C10B 72(5) . . . . ?
C2B N1B C1B P1B -164(2) . . . . ?
C2B N1B C1B N2B 15(3) . . . . ?
C2B N1B C6B C8B 74(3) . . . . ?
C2B N1B C6B C7B -55(4) . . . . ?
C5B C3B C2B N1B -170(6) . . . . ?
C5B C3B C2B C4B -10(11) . . . . ?
C9B N2B C1B P1B -2(3) . . . . ?
C9B N2B C1B N1B 179.9(16) . . . . ?
C9B N2B C3B C2B 170(3) . . . . ?
C9B N2B C3B C5B -7(9) . . . . ?
C6B N1B C1B P1B 5(2) . . . . ?
C6B N1B C1B N2B -176.3(16) . . . . ?
C6B N1B C2B C3B 176(4) . . . . ?
C6B N1B C2B C4B 15(6) . . . . ?
C12B P1B C1B N2B -48(2) . . . . ?
C12B P1B C1B N1B 130.6(16) . . . . ?
C12B C17B C16B C15B -53(3) . . . . ?
C17B C12B C13B C14B -60(2) . . . . ?
C17B C16B C15B C14B 53(3) . . . . ?
C16B C15B C14B C13B -56(3) . . . . ?
C15B C14B C13B C12B 59(3) . . . . ?
C13B C12B C17B C16B 57(2) . . . . ?
P1A P1A C1A N1A -130.8(2) 3_666 . . . ?
P1A P1A C1A N2A 59.0(3) 3_666 . . . ?
P1A P1A C12A C13A -160.9(2) 3_666 . . . ?
P1A P1A C12A C17A 79.3(2) 3_666 . . . ?
P1A C12A C13A C14A -178.1(3) . . . . ?
P1A C12A C17A C16A 176.5(3) . . . . ?
N1A C2A C3A N2A -0.7(12) . . . . ?
N1A C2A C3A C5A -176.6(8) . . . . ?
C1A P1A C12A C13A -58.3(3) . . . . ?
C1A P1A C12A C17A -178.0(2) . . . . ?
C1A N1A C2A C3A -1.0(11) . . . . ?
C1A N1A C2A C4A 177.5(10) . . . . ?
C1A N1A C6A C7A 128.9(4) . . . . ?
C1A N1A C6A C8A -103.4(4) . . . . ?
C1A N2A C3A C2A 2.2(10) . . . . ?
C1A N2A C3A C5A 178.0(7) . . . . ?
C1A N2A C9A C10A -112.4(4) . . . . ?
C1A N2A C9A C11A 120.9(4) . . . . ?
C2A N1A C1A P1A -170.1(7) . . . . ?
C2A N1A C1A N2A 2.3(7) . . . . ?
C2A N1A C6A C7A -50.2(9) . . . . ?
C2A N1A C6A C8A 77.5(8) . . . . ?
C3A N2A C1A P1A 168.4(5) . . . . ?
C3A N2A C1A N1A -2.7(5) . . . . ?
C3A N2A C9A C10A 70.1(6) . . . . ?
C3A N2A C9A C11A -56.6(7) . . . . ?
C4A C2A C3A N2A -179.2(10) . . . . ?
C4A C2A C3A C5A 5(2) . . . . ?
C6A N1A C1A P1A 10.7(4) . . . . ?
C6A N1A C1A N2A -176.9(3) . . . . ?
C6A N1A C2A C3A 178.2(6) . . . . ?
C6A N1A C2A C4A -3.3(16) . . . . ?
C9A N2A C1A P1A -9.4(5) . . . . ?
C9A N2A C1A N1A 179.4(3) . . . . ?
C9A N2A C3A C2A -180.0(7) . . . . ?
C9A N2A C3A C5A -4.2(12) . . . . ?
C12A P1A C1A N1A 123.1(3) . . . . ?
C12A P1A C1A N2A -47.1(3) . . . . ?
C12A C13A C14A C15A 57.7(6) . . . . ?
C13A C12A C17A C16A 57.6(4) . . . . ?
C13A C14A C15A C16A -56.6(8) . . . . ?
C14A C15A C16A C17A 56.2(8) . . . . ?
C15A C16A C17A C12A -57.5(6) . . . . ?
C17A C12A C13A C14A -57.6(4) . . . . ?
O1 S1 C18 F1 -60.9(3) . . . . ?
O1 S1 C18 F2 59.0(3) . . . . ?
O1 S1 C18 F3 179.0(3) . . . . ?
O2 S1 C18 F1 59.4(3) . . . . ?
O2 S1 C18 F2 179.3(3) . . . . ?
O2 S1 C18 F3 -60.8(3) . . . . ?
O3 S1 C18 F1 179.7(3) . . . . ?
O3 S1 C18 F2 -60.4(3) . . . . ?
O3 S1 C18 F3 59.6(3) . . . . ?

_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 2.188
_oxdiff_exptl_absorpt_empirical_full_min 0.556
####################################################################### 
# 
# 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_jjw1021
_database_code_depnum_ccdc_archive 'CCDC 2524570'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2019-01-21
_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         'C28 H51 N4 P, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C32 H54 F6 N5 O6 P S2'
_chemical_formula_weight         813.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         C32H54F6N5O6PS2
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      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                   11.1951(5)
_cell_length_b                   11.9364(7)
_cell_length_c                   17.3601(11)
_cell_angle_alpha                88.986(5)
_cell_angle_beta                 73.486(5)
_cell_angle_gamma                62.793(5)
_cell_volume                     1960.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6075
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.0920
_cell_measurement_theta_min      2.6740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.761
_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    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             860
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0121
0 0 1 0.0121
-7 -3 -4 0.1278
7 3 4 0.1278
2 7 -4 0.0161
-3 -7 4 0.0285
1 6 6 0.0145
-1 -6 -6 0.0145

_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.024
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
-0.0001 -0.0005 -0.9998 -0.0418 0.0718 0.0426
0.0001 0.0005 0.9998 0.0418 -0.0718 -0.0426
-7.0006 -3.0049 -3.9961 -0.3159 0.4041 -0.8212
7.0006 3.0049 3.9961 0.3159 -0.4041 0.8212
1.9980 6.9995 -4.0111 -0.8401 -0.2898 0.4081
-2.9982 -6.9998 4.0108 0.7690 0.2686 -0.5529
0.9990 6.0044 5.9882 -0.3766 -0.9401 -0.1556
-0.9990 -6.0044 -5.9882 0.3766 0.9401 0.1556

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19200
_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         72.124
_diffrn_reflns_theta_min         2.678
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_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 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  32.00   0.50    4.00    --  -38.50  57.00 -30.00  190
  2  ω     24.00  73.00   0.50    4.00    --   42.50-125.00-150.00   98
  3  ω     54.00 133.00   0.50   16.00    --  111.00 -61.00-120.00  158
  4  ω     93.00 121.00   0.50   16.00    --  111.00-125.00-120.00   56
  5  ω     56.00  92.00   0.50   16.00    --  111.00-125.00-120.00   72
  6  ω     42.00  98.00   0.50   16.00    --  111.00-125.00 -60.00  112
  7  ω     89.00 120.00   0.50   16.00    --  111.00-125.00  30.00   62
  8  ω     78.00 120.00   0.50   16.00    --  111.00-125.00 120.00   84
  9  ω     59.00 108.00   0.50   16.00    --  111.00 -94.00 120.00   98
 10  ω     83.00 154.00   0.50   16.00    --  111.00 -15.00  90.00  142
 11  ω    126.00 167.00   0.50   16.00    --  111.00  61.00  60.00   82
 12  ω    134.00 177.00   0.50   16.00    --  111.00 125.00 -30.00   86
 13  ω     98.00 125.00   0.50   16.00    --  111.00 125.00-180.00   54
 14  ω     84.00 177.00   0.50   16.00    --  111.00  61.00-180.00  186
 15  ω     88.00 116.00   0.50   16.00    --  111.00 -30.00-120.00   56
 16  ω     41.00  92.00   0.50    4.00    --   42.50-125.00  30.00  102
 17  ω     40.00 114.00   0.50   16.00    --  111.00-125.00  60.00  148
 18  ω     41.00 142.00   0.50   16.00    --  111.00 -77.00  30.00  202
 19  ω     83.00 161.00   0.50   16.00    --  111.00  61.00  90.00  156
 20  ω     95.00 123.00   0.50   16.00    --  111.00  61.00  60.00   56
 21  ω     85.00 169.00   0.50   16.00    --  111.00  61.00 120.00  168
 22  ω     86.00 161.00   0.50   16.00    --  111.00  61.00 150.00  150
 23  ω     39.00  87.00   0.50   16.00    --  111.00 -30.00-120.00   96
 24  ω     39.00 121.00   0.50   16.00    --  111.00-123.00 -86.58  164
 25  ω   -109.00 -12.00   0.50    4.00    --  -38.50 -57.00  60.00  194
 26  ω   -107.00 -15.00   0.50    4.00    --  -38.50 -57.00-180.00  184
;
_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      0.0711412000
_diffrn_orient_matrix_UB_12      -0.1163242000
_diffrn_orient_matrix_UB_13      0.0418884000
_diffrn_orient_matrix_UB_21      0.0212379000
_diffrn_orient_matrix_UB_22      -0.0885664000
_diffrn_orient_matrix_UB_23      -0.0717332000
_diffrn_orient_matrix_UB_31      0.1448605000
_diffrn_orient_matrix_UB_32      -0.0074843000
_diffrn_orient_matrix_UB_33      -0.0426396000
_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                6205
_reflns_number_total             7718
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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         1.067
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         7718
_refine_ls_number_restraints     1374
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1282P)²+0.9548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2070
_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
 H18-H23A
 -2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C23B \\sim
C24B \\sim C25B \\sim C26B \\sim C27B \\sim C28B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
S2C \\sim F4C \\sim F5C \\sim F6C \\sim O4C \\sim O5C \\sim O6C \\sim C30C
\\sim S2B \\sim F4B \\sim F5B \\sim F6B \\sim O4B \\sim O5B \\sim O6B \\sim
C30B \\sim S2A \\sim F4A \\sim F5A \\sim F6A \\sim O4A \\sim O5A \\sim O6A
\\sim C30A: within 2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02
S1B \\sim F1B \\sim F2B \\sim F3B \\sim O1B \\sim O2B \\sim O3B \\sim C29B
\\sim S1A \\sim F1A \\sim F2A \\sim F3A \\sim O1A \\sim O2A \\sim O3A \\sim
C29A: within 2A with sigma of 0.03 and sigma for terminal atoms of 0.06
4. Same fragment restrains
{C23B, C24B, C25B, C26B, C27B, C28B} sigma for 1-2: 0.02, 1-3: 0.02
as
{C23A, C24A, C25A, C26A, C27A, C28A}
{S1B, F1B, F2B, F3B, O1B, O2B, O3B, C29B} sigma for 1-2: 0.02, 1-3: 0.02
as
{S1A, F1A, F2A, F3A, O1A, O2A, O3A, C29A}
{S2B, F6B, F5B, F4B, O4B, O5B, O6B, C30B} sigma for 1-2: 0.02, 1-3: 0.02
{S2C, F5C, F4C, F6C, O4C, O5C, O6C, C30C} sigma for 1-2: 0.02, 1-3: 0.02
as
{S2A, F4A, F5A, F6A, O4A, O5A, O6A, C30A}
5. Others
 1*[Sof(S2A)+Sof(F4A)+Sof(F5A)+Sof(F6A)+Sof(O4A)+Sof(O5A)+Sof(O6A)+Sof(C30A)]+
 1*[Sof(S2B)+Sof(F6B)+Sof(F5B)+Sof(F4B)+Sof(O4B)+Sof(O5B)+Sof(O6B)+Sof(C30B)]+1*
 [Sof(S2C)+Sof(F5C)+Sof(F4C)+Sof(F6C)+Sof(O4C)+Sof(O5C)+Sof(O6C)+Sof(C30C)]=1
 with esd of 0
 Sof(S1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(C29B)=1-
 FVAR(1)
 Sof(S1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(C29A)=
 FVAR(1)
 Sof(S2A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(C30A)=
 FVAR(2)
 Sof(S2B)=Sof(F6B)=Sof(F5B)=Sof(F4B)=Sof(O4B)=Sof(O5B)=Sof(O6B)=Sof(C30B)=
 FVAR(3)
 Sof(S2C)=Sof(F5C)=Sof(F4C)=Sof(F6C)=Sof(O4C)=Sof(O5C)=Sof(O6C)=Sof(C30C)=
 FVAR(4)
 Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=
 Sof(H25D)=Sof(C26B)=Sof(H26C)=Sof(H26D)=Sof(C27B)=Sof(H27C)=Sof(H27D)=
 Sof(C28B)=Sof(H28C)=Sof(H28D)=1-FVAR(5)
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=
 Sof(H25B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(H27B)=
 Sof(C28A)=Sof(H28A)=Sof(H28B)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C15(H15), C18(H18), C23A(H23A), C23B(H23B)
6.b Secondary CH2 refined with riding coordinates:
 C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B), C27A(H27A,H27B), C28A(H28A,
 H28B), C24B(H24C,H24D), C25B(H25C,H25D), C26B(H26C,H26D), C27B(H27C,H27D),
 C28B(H28C,H28D)
6.c 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), C32(H32A,H32B,H32C)
;
_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 0.66956(7) 0.34643(7) 0.77315(4) 0.03390(19) Uani 1 1 d . . . . .
N1 N 0.9773(2) 0.2105(2) 0.71428(13) 0.0321(5) Uani 1 1 d . . . . .
N2 N 0.8803(3) 0.1450(2) 0.81992(14) 0.0373(5) Uani 1 1 d . . . . .
N3 N 0.6927(2) 0.5498(2) 0.82799(14) 0.0342(5) Uani 1 1 d . . . . .
N4 N 0.6674(2) 0.5783(2) 0.70825(14) 0.0366(5) Uani 1 1 d . . . . .
C1 C 0.8516(3) 0.2332(3) 0.76820(16) 0.0341(5) Uani 1 1 d . . . . .
C2 C 1.0241(3) 0.0653(3) 0.79789(18) 0.0414(6) Uani 1 1 d . . . . .
C3 C 1.0855(3) 0.1075(3) 0.73237(18) 0.0382(6) Uani 1 1 d . . . . .
C4 C 0.7704(4) 0.1362(3) 0.88909(18) 0.0459(7) Uani 1 1 d . . . . .
H4 H 0.6788 0.2068 0.8902 0.055 Uiso 1 1 calc R . . . .
C5 C 0.7636(5) 0.0131(4) 0.8761(2) 0.0699(12) Uani 1 1 d . . . . .
H5A H 0.7625 0.0007 0.8219 0.105 Uiso 1 1 calc GR . . . .
H5B H 0.6793 0.0184 0.9141 0.105 Uiso 1 1 calc GR . . . .
H5C H 0.8448 -0.0573 0.8842 0.105 Uiso 1 1 calc GR . . . .
C6 C 0.7936(4) 0.1543(3) 0.9699(2) 0.0551(8) Uani 1 1 d . . . . .
H6A H 0.8783 0.0825 0.9730 0.083 Uiso 1 1 calc GR . . . .
H6B H 0.7145 0.1617 1.0139 0.083 Uiso 1 1 calc GR . . . .
H6C H 0.8027 0.2301 0.9733 0.083 Uiso 1 1 calc GR . . . .
C7 C 0.9923(3) 0.2859(3) 0.64651(16) 0.0346(5) Uani 1 1 d . . . . .
H7 H 0.8970 0.3403 0.6435 0.042 Uiso 1 1 calc R . . . .
C8 C 1.0778(3) 0.2017(3) 0.56530(18) 0.0469(7) Uani 1 1 d . . . . .
H8A H 1.1764 0.1608 0.5608 0.070 Uiso 1 1 calc GR . . . .
H8B H 1.0626 0.2528 0.5222 0.070 Uiso 1 1 calc GR . . . .
H8C H 1.0485 0.1385 0.5617 0.070 Uiso 1 1 calc GR . . . .
C9 C 1.0476(3) 0.3744(3) 0.6651(2) 0.0476(7) Uani 1 1 d . . . . .
H9A H 0.9839 0.4304 0.7143 0.071 Uiso 1 1 calc GR . . . .
H9B H 1.0544 0.4237 0.6213 0.071 Uiso 1 1 calc GR . . . .
H9C H 1.1392 0.3250 0.6715 0.071 Uiso 1 1 calc GR . . . .
C10 C 1.0983(4) -0.0477(4) 0.8365(3) 0.0605(9) Uani 1 1 d . . . . .
H10A H 1.0777 -0.0220 0.8928 0.091 Uiso 1 1 calc GR . . . .
H10B H 1.1984 -0.0850 0.8102 0.091 Uiso 1 1 calc GR . . . .
H10C H 1.0668 -0.1088 0.8314 0.091 Uiso 1 1 calc GR . . . .
C11 C 1.2390(3) 0.0566(3) 0.6882(2) 0.0465(7) Uani 1 1 d . . . . .
H11A H 1.2617 0.0099 0.6371 0.070 Uiso 1 1 calc GR . . . .
H11B H 1.2934 0.0012 0.7200 0.070 Uiso 1 1 calc GR . . . .
H11C H 1.2606 0.1257 0.6791 0.070 Uiso 1 1 calc GR . . . .
C12 C 0.6813(3) 0.4968(3) 0.76389(16) 0.0321(5) Uani 1 1 d . . . . .
C13 C 0.6884(3) 0.6655(3) 0.81212(19) 0.0413(6) Uani 1 1 d . . . . .
C14 C 0.6706(3) 0.6836(3) 0.7385(2) 0.0437(7) Uani 1 1 d . . . . .
C15 C 0.7040(3) 0.4939(3) 0.90475(17) 0.0386(6) Uani 1 1 d . . . . .
H15 H 0.6848 0.4218 0.9030 0.046 Uiso 1 1 calc R . . . .
C16 C 0.5903(4) 0.5883(3) 0.97850(19) 0.0485(7) Uani 1 1 d . . . . .
H16A H 0.6147 0.6530 0.9882 0.073 Uiso 1 1 calc GR . . . .
H16B H 0.5842 0.5445 1.0252 0.073 Uiso 1 1 calc GR . . . .
H16C H 0.5009 0.6268 0.9684 0.073 Uiso 1 1 calc GR . . . .
C17 C 0.8525(4) 0.4409(3) 0.9091(2) 0.0483(7) Uani 1 1 d . . . . .
H17A H 0.9175 0.3806 0.8619 0.072 Uiso 1 1 calc GR . . . .
H17B H 0.8590 0.3996 0.9568 0.072 Uiso 1 1 calc GR . . . .
H17C H 0.8754 0.5088 0.9113 0.072 Uiso 1 1 calc GR . . . .
C18 C 0.6442(3) 0.5619(3) 0.62938(18) 0.0453(7) Uani 1 1 d . . . . .
H18 H 0.6528 0.4768 0.6232 0.054 Uiso 1 1 calc DR . . . .
C19 C 0.4939(4) 0.6566(4) 0.6320(2) 0.0603(9) Uani 1 1 d . . . . .
H19A H 0.4295 0.6634 0.6840 0.090 Uiso 1 1 calc GR . . . .
H19B H 0.4695 0.6278 0.5904 0.090 Uiso 1 1 calc GR . . . .
H19C H 0.4884 0.7383 0.6232 0.090 Uiso 1 1 calc GR . . . .
C20 C 0.7571(4) 0.5665(5) 0.5575(2) 0.0632(10) Uani 1 1 d . . . . .
H20A H 0.7450 0.6515 0.5578 0.095 Uiso 1 1 calc GR . . . .
H20B H 0.7484 0.5413 0.5080 0.095 Uiso 1 1 calc GR . . . .
H20C H 0.8490 0.5097 0.5613 0.095 Uiso 1 1 calc GR . . . .
C21 C 0.7036(4) 0.7502(3) 0.8665(2) 0.0569(8) Uani 1 1 d . . . . .
H21A H 0.6119 0.8102 0.9013 0.085 Uiso 1 1 calc GR . . . .
H21B H 0.7483 0.7949 0.8344 0.085 Uiso 1 1 calc GR . . . .
H21C H 0.7603 0.7000 0.8989 0.085 Uiso 1 1 calc GR . . . .
C22 C 0.6569(4) 0.7969(3) 0.6955(2) 0.0576(9) Uani 1 1 d . . . . .
H22A H 0.7434 0.7750 0.6528 0.086 Uiso 1 1 calc GR . . . .
H22B H 0.6379 0.8653 0.7333 0.086 Uiso 1 1 calc GR . . . .
H22C H 0.5807 0.8230 0.6729 0.086 Uiso 1 1 calc GR . . . .
C23A C 0.647(2) 0.2906(14) 0.6829(18) 0.042(3) Uani 0.349(19) 1 d D U P A 1
H23A H 0.7128 0.3022 0.6363 0.050 Uiso 0.349(19) 1 calc DR . P A 1
C24A C 0.4972(16) 0.3758(15) 0.6761(9) 0.042(2) Uani 0.349(19) 1 d D U P A 1
H24A H 0.4272 0.3778 0.7251 0.050 Uiso 0.349(19) 1 calc R . P A 1
H24B H 0.4828 0.4619 0.6719 0.050 Uiso 0.349(19) 1 calc R . P A 1
C25A C 0.4755(13) 0.3276(16) 0.6026(8) 0.044(2) Uani 0.349(19) 1 d D U P A 1
H25A H 0.3764 0.3740 0.6062 0.053 Uiso 0.349(19) 1 calc R . P A 1
H25B H 0.5293 0.3446 0.5536 0.053 Uiso 0.349(19) 1 calc R . P A 1
C26A C 0.5208(13) 0.1866(17) 0.5968(9) 0.048(2) Uani 0.349(19) 1 d D U P A 1
H26A H 0.4589 0.1709 0.6422 0.058 Uiso 0.349(19) 1 calc R . P A 1
H26B H 0.5115 0.1598 0.5473 0.058 Uiso 0.349(19) 1 calc R . P A 1
C27A C 0.6719(16) 0.1090(16) 0.5969(10) 0.050(3) Uani 0.349(19) 1 d D U P A 1
H27A H 0.7348 0.1203 0.5496 0.060 Uiso 0.349(19) 1 calc R . P A 1
H27B H 0.6967 0.0197 0.5938 0.060 Uiso 0.349(19) 1 calc R . P A 1
C28A C 0.692(2) 0.1500(16) 0.6746(14) 0.045(3) Uani 0.349(19) 1 d D U P A 1
H28A H 0.6354 0.1315 0.7217 0.054 Uiso 0.349(19) 1 calc R . P A 1
H28B H 0.7901 0.1020 0.6723 0.054 Uiso 0.349(19) 1 calc R . P A 1
C23B C 0.6585(12) 0.2832(8) 0.6789(9) 0.0404(18) Uani 0.651(19) 1 d D U P A 2
H23B H 0.7126 0.3011 0.6297 0.048 Uiso 0.651(19) 1 calc R . P A 2
C24B C 0.4981(9) 0.3441(8) 0.6872(5) 0.0392(15) Uani 0.651(19) 1 d D U P A 2
H24C H 0.4472 0.3299 0.7385 0.047 Uiso 0.651(19) 1 calc R . P A 2
H24D H 0.4602 0.4351 0.6862 0.047 Uiso 0.651(19) 1 calc R . P A 2
C25B C 0.4785(7) 0.2843(10) 0.6167(5) 0.0462(15) Uani 0.651(19) 1 d D U P A 2
H25C H 0.3787 0.3221 0.6223 0.055 Uiso 0.651(19) 1 calc R . P A 2
H25D H 0.5256 0.3025 0.5657 0.055 Uiso 0.651(19) 1 calc R . P A 2
C26B C 0.5387(8) 0.1408(9) 0.6156(5) 0.0495(17) Uani 0.651(19) 1 d D U P A 2
H26C H 0.4841 0.1228 0.6637 0.059 Uiso 0.651(19) 1 calc R . P A 2
H26D H 0.5306 0.1054 0.5686 0.059 Uiso 0.651(19) 1 calc R . P A 2
C27B C 0.6924(8) 0.0781(8) 0.6127(5) 0.0421(15) Uani 0.651(19) 1 d D U P A 2
H27C H 0.7487 0.0864 0.5612 0.051 Uiso 0.651(19) 1 calc R . P A 2
H27D H 0.7250 -0.0118 0.6162 0.051 Uiso 0.651(19) 1 calc R . P A 2
C28B C 0.7148(11) 0.1377(8) 0.6826(6) 0.0406(14) Uani 0.651(19) 1 d D U P A 2
H28C H 0.8145 0.0976 0.6776 0.049 Uiso 0.651(19) 1 calc R . P A 2
H28D H 0.6647 0.1239 0.7344 0.049 Uiso 0.651(19) 1 calc R . P A 2
S2C S 0.3392(6) 0.1874(6) 0.8402(3) 0.0566(13) Uani 0.155(2) 1 d D U P B 3
F5C F 0.1451(15) 0.2922(15) 0.9792(9) 0.073(4) Uani 0.155(2) 1 d D U P B 3
F4C F 0.132(2) 0.151(2) 0.9333(11) 0.053(3) Uani 0.155(2) 1 d D U P B 3
F6C F 0.3093(18) 0.1053(18) 0.9796(9) 0.084(4) Uani 0.155(2) 1 d D U P B 3
O4C O 0.4311(16) 0.0567(13) 0.8104(11) 0.063(3) Uani 0.155(2) 1 d D U P B 3
O5C O 0.4024(18) 0.2593(16) 0.8567(11) 0.051(3) Uani 0.155(2) 1 d D U P B 3
O6C O 0.221(2) 0.247(2) 0.8054(14) 0.068(6) Uani 0.155(2) 1 d D U P B 3
C30C C 0.2327(15) 0.1807(17) 0.9389(8) 0.060(3) Uani 0.155(2) 1 d D U P B 3
S2B S 0.2773(6) 0.2515(6) 0.8788(4) 0.0657(13) Uani 0.193(2) 1 d D U P C 2
F6B F 0.1746(12) 0.1026(14) 0.9339(10) 0.067(3) Uani 0.193(2) 1 d D U P C 2
F5B F 0.3571(14) 0.0003(12) 0.8594(10) 0.060(3) Uani 0.193(2) 1 d D U P C 2
F4B F 0.3652(17) 0.0718(17) 0.9652(10) 0.068(4) Uani 0.193(2) 1 d D U P C 2
O4B O 0.185(2) 0.3516(15) 0.9449(10) 0.069(4) Uani 0.193(2) 1 d D U P C 2
O5B O 0.2278(18) 0.2724(17) 0.8116(10) 0.046(3) Uani 0.193(2) 1 d D U P C 2
O6B O 0.4296(13) 0.2189(15) 0.8687(8) 0.046(3) Uani 0.193(2) 1 d D U P C 2
C30B C 0.2887(12) 0.1104(11) 0.9149(7) 0.0325(17) Uani 0.193(2) 1 d D U P C 2
S1B S 0.8606(2) 0.3393(2) 0.40166(14) 0.0461(7) Uani 0.352(3) 1 d D U P D 2
F1B F 1.0224(9) 0.1427(10) 0.2907(5) 0.098(3) Uani 0.352(3) 1 d D U P D 2
F2B F 0.821(2) 0.1580(19) 0.3587(15) 0.107(8) Uani 0.352(3) 1 d D U P D 2
F3B F 0.9901(19) 0.0922(13) 0.4072(11) 0.125(8) Uani 0.352(3) 1 d D U P D 2
O1B O 0.8002(19) 0.4157(14) 0.3444(12) 0.067(5) Uani 0.352(3) 1 d D U P D 2
O2B O 0.987(2) 0.347(2) 0.4004(16) 0.051(4) Uani 0.352(3) 1 d D U P D 2
O3B O 0.7645(10) 0.3540(11) 0.4796(5) 0.073(3) Uani 0.352(3) 1 d D U P D 2
C29B C 0.9193(11) 0.1798(9) 0.3664(8) 0.059(3) Uani 0.352(3) 1 d D U P D 2
S1A S 0.94640(13) 0.30202(13) 0.34663(7) 0.0467(4) Uani 0.648(3) 1 d D U P D 1
F1A F 0.8095(9) 0.1670(8) 0.3723(7) 0.0623(17) Uani 0.648(3) 1 d D U P D 1
F2A F 0.7822(4) 0.2781(5) 0.4784(2) 0.0671(10) Uani 0.648(3) 1 d D U P D 1
F3A F 0.9735(6) 0.1068(5) 0.4260(5) 0.0588(12) Uani 0.648(3) 1 d D U P D 1
O1A O 0.8204(13) 0.4033(9) 0.3364(6) 0.081(4) Uani 0.648(3) 1 d D U P D 1
O2A O 1.0393(6) 0.2195(6) 0.2749(3) 0.0771(14) Uani 0.648(3) 1 d D U P D 1
O3A O 1.0128(14) 0.3319(13) 0.3965(8) 0.054(2) Uani 0.648(3) 1 d D U P D 1
C29A C 0.8726(4) 0.2108(4) 0.4106(3) 0.0312(9) Uani 0.648(3) 1 d D U P D 1
S2A S 0.19258(12) 0.22656(12) 0.91311(8) 0.0443(3) Uani 0.653(2) 1 d D U P E 1
F4A F 0.4637(4) 0.1316(7) 0.8465(3) 0.1110(19) Uani 0.653(2) 1 d D U P E 1
F5A F 0.3976(6) 0.0036(6) 0.8465(4) 0.109(3) Uani 0.653(2) 1 d D U P E 1
F6A F 0.4093(4) 0.0663(5) 0.9575(3) 0.0570(10) Uani 0.653(2) 1 d D U P E 1
O4A O 0.1815(7) 0.3263(5) 0.9631(3) 0.0607(14) Uani 0.653(2) 1 d D U P E 1
O5A O 0.1118(6) 0.1675(7) 0.9600(4) 0.0712(17) Uani 0.653(2) 1 d D U P E 1
O6A O 0.1831(6) 0.2561(6) 0.8336(3) 0.0642(15) Uani 0.653(2) 1 d D U P E 1
C30A C 0.3733(5) 0.1051(6) 0.8916(3) 0.0574(13) Uani 0.653(2) 1 d D U P E 1
N5 N 0.3482(3) 0.6242(3) 0.85034(19) 0.0587(7) Uani 1 1 d . . . . .
C31 C 0.2534(4) 0.6096(3) 0.85525(19) 0.0491(7) Uani 1 1 d . . . . .
C32 C 0.1336(5) 0.5880(5) 0.8612(3) 0.0724(11) Uani 1 1 d . . . . .
H32A H 0.0487 0.6582 0.8950 0.109 Uiso 1 1 calc GR . . . .
H32B H 0.1473 0.5112 0.8845 0.109 Uiso 1 1 calc GR . . . .
H32C H 0.1257 0.5805 0.8081 0.109 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.837(3) . ?
P1 C12 1.860(3) . ?
P1 C23A 1.84(2) . ?
P1 C23B 1.872(11) . ?
N1 C1 1.357(3) . ?
N1 C3 1.385(4) . ?
N1 C7 1.487(3) . ?
N2 C1 1.356(4) . ?
N2 C2 1.381(4) . ?
N2 C4 1.497(4) . ?
N3 C12 1.355(4) . ?
N3 C13 1.385(4) . ?
N3 C15 1.492(4) . ?
N4 C12 1.348(4) . ?
N4 C14 1.390(4) . ?
N4 C18 1.496(4) . ?
C2 C3 1.368(4) . ?
C2 C10 1.489(5) . ?
C3 C11 1.491(4) . ?
C4 H4 0.9800 . ?
C4 C5 1.530(4) . ?
C4 C6 1.533(5) . ?
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 1.522(4) . ?
C7 C9 1.525(4) . ?
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 1.348(5) . ?
C13 C21 1.491(5) . ?
C14 C22 1.500(4) . ?
C15 H15 0.9800 . ?
C15 C16 1.531(4) . ?
C15 C17 1.509(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 1.526(5) . ?
C18 C20 1.524(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 . ?
C23A H23A 0.9800 . ?
C23A C24A 1.556(13) . ?
C23A C28A 1.513(13) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C24A C25A 1.533(12) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C25A C26A 1.515(14) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C26A C27A 1.513(13) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C27A C28A 1.550(14) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C23B H23B 0.9800 . ?
C23B C24B 1.561(9) . ?
C23B C28B 1.561(8) . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C24B C25B 1.543(7) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C25B C26B 1.526(9) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C26B C27B 1.516(8) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C27B C28B 1.553(8) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
S2C O4C 1.421(12) . ?
S2C O5C 1.414(14) . ?
S2C O6C 1.488(13) . ?
S2C C30C 1.813(12) . ?
F5C C30C 1.294(16) . ?
F4C C30C 1.349(16) . ?
F6C C30C 1.288(15) . ?
S2B O4B 1.435(12) . ?
S2B O5B 1.400(13) . ?
S2B O6B 1.522(12) . ?
S2B C30B 1.748(10) . ?
F6B C30B 1.272(13) . ?
F5B C30B 1.397(14) . ?
F4B C30B 1.326(13) . ?
S1B O1B 1.436(11) . ?
S1B O2B 1.449(13) . ?
S1B O3B 1.424(8) . ?
S1B C29B 1.760(9) . ?
F1B C29B 1.396(13) . ?
F2B C29B 1.287(13) . ?
F3B C29B 1.325(13) . ?
S1A O1A 1.435(8) . ?
S1A O2A 1.405(5) . ?
S1A O3A 1.430(9) . ?
S1A C29A 1.833(4) . ?
F1A C29A 1.354(8) . ?
F2A C29A 1.291(6) . ?
F3A C29A 1.329(6) . ?
S2A O4A 1.424(5) . ?
S2A O5A 1.457(6) . ?
S2A O6A 1.439(5) . ?
S2A C30A 1.800(5) . ?
F4A C30A 1.253(7) . ?
F5A C30A 1.328(8) . ?
F6A C30A 1.326(6) . ?
N5 C31 1.132(5) . ?
C31 C32 1.453(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C12 100.94(11) . . ?
C1 P1 C23B 100.4(3) . . ?
C12 P1 C23B 113.0(4) . . ?
C23A P1 C1 103.7(6) . . ?
C23A P1 C12 112.7(7) . . ?
C1 N1 C3 109.4(2) . . ?
C1 N1 C7 124.0(2) . . ?
C3 N1 C7 126.6(2) . . ?
C1 N2 C2 109.6(2) . . ?
C1 N2 C4 124.2(3) . . ?
C2 N2 C4 126.1(3) . . ?
C12 N3 C13 109.5(2) . . ?
C12 N3 C15 125.2(2) . . ?
C13 N3 C15 125.3(2) . . ?
C12 N4 C14 108.4(2) . . ?
C12 N4 C18 125.9(3) . . ?
C14 N4 C18 125.6(3) . . ?
N1 C1 P1 131.1(2) . . ?
N2 C1 P1 121.8(2) . . ?
N2 C1 N1 106.8(2) . . ?
N2 C2 C10 126.6(3) . . ?
C3 C2 N2 107.0(3) . . ?
C3 C2 C10 126.4(3) . . ?
N1 C3 C11 125.2(3) . . ?
C2 C3 N1 107.0(3) . . ?
C2 C3 C11 127.8(3) . . ?
N2 C4 H4 107.2 . . ?
N2 C4 C5 111.2(3) . . ?
N2 C4 C6 110.6(3) . . ?
C5 C4 H4 107.2 . . ?
C5 C4 C6 113.1(3) . . ?
C6 C4 H4 107.2 . . ?
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 . . ?
N1 C7 H7 106.6 . . ?
N1 C7 C8 111.8(2) . . ?
N1 C7 C9 110.7(2) . . ?
C8 C7 H7 106.6 . . ?
C8 C7 C9 113.9(2) . . ?
C9 C7 H7 106.6 . . ?
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 P1 118.10(19) . . ?
N4 C12 P1 134.2(2) . . ?
N4 C12 N3 107.3(2) . . ?
N3 C13 C21 125.7(3) . . ?
C14 C13 N3 106.5(3) . . ?
C14 C13 C21 127.8(3) . . ?
N4 C14 C22 125.2(3) . . ?
C13 C14 N4 108.3(3) . . ?
C13 C14 C22 126.5(3) . . ?
N3 C15 H15 106.8 . . ?
N3 C15 C16 111.1(3) . . ?
N3 C15 C17 111.0(2) . . ?
C16 C15 H15 106.8 . . ?
C17 C15 H15 106.8 . . ?
C17 C15 C16 114.1(3) . . ?
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 106.9 . . ?
N4 C18 C19 110.3(3) . . ?
N4 C18 C20 112.0(3) . . ?
C19 C18 H18 106.9 . . ?
C20 C18 H18 106.9 . . ?
C20 C18 C19 113.3(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 . . ?
P1 C23A H23A 105.8 . . ?
C24A C23A P1 111.6(14) . . ?
C24A C23A H23A 105.8 . . ?
C28A C23A P1 113.2(13) . . ?
C28A C23A H23A 105.8 . . ?
C28A C23A C24A 113.8(11) . . ?
C23A C24A H24A 109.2 . . ?
C23A C24A H24B 109.2 . . ?
H24A C24A H24B 107.9 . . ?
C25A C24A C23A 112.1(10) . . ?
C25A C24A H24A 109.2 . . ?
C25A C24A H24B 109.2 . . ?
C24A C25A H25A 109.1 . . ?
C24A C25A H25B 109.1 . . ?
H25A C25A H25B 107.8 . . ?
C26A C25A C24A 112.5(9) . . ?
C26A C25A H25A 109.1 . . ?
C26A C25A H25B 109.1 . . ?
C25A C26A H26A 109.2 . . ?
C25A C26A H26B 109.2 . . ?
H26A C26A H26B 107.9 . . ?
C27A C26A C25A 111.9(9) . . ?
C27A C26A H26A 109.2 . . ?
C27A C26A H26B 109.2 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
C26A C27A C28A 110.9(9) . . ?
H27A C27A H27B 108.0 . . ?
C28A C27A H27A 109.5 . . ?
C28A C27A H27B 109.5 . . ?
C23A C28A C27A 110.5(12) . . ?
C23A C28A H28A 109.5 . . ?
C23A C28A H28B 109.5 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 108.1 . . ?
P1 C23B H23B 112.2 . . ?
C24B C23B P1 106.4(8) . . ?
C24B C23B H23B 112.2 . . ?
C28B C23B P1 105.1(7) . . ?
C28B C23B H23B 112.2 . . ?
C28B C23B C24B 108.2(7) . . ?
C23B C24B H24C 109.7 . . ?
C23B C24B H24D 109.7 . . ?
H24C C24B H24D 108.2 . . ?
C25B C24B C23B 109.7(5) . . ?
C25B C24B H24C 109.7 . . ?
C25B C24B H24D 109.7 . . ?
C24B C25B H25C 109.4 . . ?
C24B C25B H25D 109.4 . . ?
H25C C25B H25D 108.0 . . ?
C26B C25B C24B 111.3(5) . . ?
C26B C25B H25C 109.4 . . ?
C26B C25B H25D 109.4 . . ?
C25B C26B H26C 109.3 . . ?
C25B C26B H26D 109.3 . . ?
H26C C26B H26D 108.0 . . ?
C27B C26B C25B 111.5(5) . . ?
C27B C26B H26C 109.3 . . ?
C27B C26B H26D 109.3 . . ?
C26B C27B H27C 109.2 . . ?
C26B C27B H27D 109.2 . . ?
C26B C27B C28B 112.1(5) . . ?
H27C C27B H27D 107.9 . . ?
C28B C27B H27C 109.2 . . ?
C28B C27B H27D 109.2 . . ?
C23B C28B H28C 109.8 . . ?
C23B C28B H28D 109.8 . . ?
C27B C28B C23B 109.5(6) . . ?
C27B C28B H28C 109.8 . . ?
C27B C28B H28D 109.8 . . ?
H28C C28B H28D 108.2 . . ?
O4C S2C O6C 113.9(12) . . ?
O4C S2C C30C 102.2(9) . . ?
O5C S2C O4C 116.5(10) . . ?
O5C S2C O6C 119.2(12) . . ?
O5C S2C C30C 104.5(9) . . ?
O6C S2C C30C 95.7(9) . . ?
F5C C30C S2C 112.5(12) . . ?
F5C C30C F4C 95.4(13) . . ?
F4C C30C S2C 111.8(12) . . ?
F6C C30C S2C 111.9(11) . . ?
F6C C30C F5C 112.6(14) . . ?
F6C C30C F4C 111.7(15) . . ?
O4B S2B O6B 109.1(10) . . ?
O4B S2B C30B 106.7(9) . . ?
O5B S2B O4B 111.9(10) . . ?
O5B S2B O6B 120.3(9) . . ?
O5B S2B C30B 111.2(8) . . ?
O6B S2B C30B 95.9(7) . . ?
F6B C30B S2B 115.3(10) . . ?
F6B C30B F5B 90.7(10) . . ?
F6B C30B F4B 117.3(12) . . ?
F5B C30B S2B 118.3(10) . . ?
F4B C30B S2B 112.9(10) . . ?
F4B C30B F5B 99.7(11) . . ?
O1B S1B O2B 109.2(10) . . ?
O1B S1B C29B 107.4(8) . . ?
O2B S1B C29B 105.5(9) . . ?
O3B S1B O1B 116.0(9) . . ?
O3B S1B O2B 116.2(11) . . ?
O3B S1B C29B 101.3(6) . . ?
F1B C29B S1B 110.8(8) . . ?
F2B C29B S1B 113.7(11) . . ?
F2B C29B F1B 106.9(13) . . ?
F2B C29B F3B 107.7(13) . . ?
F3B C29B S1B 116.9(10) . . ?
F3B C29B F1B 99.6(10) . . ?
O1A S1A C29A 100.5(5) . . ?
O2A S1A O1A 113.5(5) . . ?
O2A S1A O3A 115.1(7) . . ?
O2A S1A C29A 105.5(3) . . ?
O3A S1A O1A 117.8(7) . . ?
O3A S1A C29A 101.5(5) . . ?
F1A C29A S1A 111.3(5) . . ?
F2A C29A S1A 111.5(3) . . ?
F2A C29A F1A 109.0(6) . . ?
F2A C29A F3A 109.0(5) . . ?
F3A C29A S1A 111.3(3) . . ?
F3A C29A F1A 104.5(5) . . ?
O4A S2A O5A 110.3(4) . . ?
O4A S2A O6A 114.4(4) . . ?
O4A S2A C30A 104.4(4) . . ?
O5A S2A C30A 103.6(3) . . ?
O6A S2A O5A 119.5(4) . . ?
O6A S2A C30A 102.5(3) . . ?
F4A C30A S2A 115.3(5) . . ?
F4A C30A F5A 100.0(6) . . ?
F4A C30A F6A 108.8(5) . . ?
F5A C30A S2A 110.8(4) . . ?
F6A C30A S2A 113.5(4) . . ?
F6A C30A F5A 107.3(6) . . ?
N5 C31 C32 178.8(4) . . ?
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 . . ?

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 C23A C24A C25A -178.1(12) . . . . ?
P1 C23A C28A C27A -179.4(16) . . . . ?
P1 C23B C24B C25B -173.1(5) . . . . ?
P1 C23B C28B C27B 172.8(7) . . . . ?
N2 C2 C3 N1 -1.5(3) . . . . ?
N2 C2 C3 C11 177.4(3) . . . . ?
N3 C13 C14 N4 -1.4(3) . . . . ?
N3 C13 C14 C22 178.8(3) . . . . ?
C1 P1 C12 N3 -72.3(2) . . . . ?
C1 P1 C12 N4 115.6(3) . . . . ?
C1 P1 C23A C24A 180.0(14) . . . . ?
C1 P1 C23A C28A 50.0(17) . . . . ?
C1 P1 C23B C24B 163.8(6) . . . . ?
C1 P1 C23B C28B 49.2(7) . . . . ?
C1 N1 C3 C2 1.0(3) . . . . ?
C1 N1 C3 C11 -178.0(3) . . . . ?
C1 N1 C7 C8 -126.6(3) . . . . ?
C1 N1 C7 C9 105.2(3) . . . . ?
C1 N2 C2 C3 1.6(3) . . . . ?
C1 N2 C2 C10 -176.8(3) . . . . ?
C1 N2 C4 C5 114.4(4) . . . . ?
C1 N2 C4 C6 -119.1(3) . . . . ?
C2 N2 C1 P1 174.34(19) . . . . ?
C2 N2 C1 N1 -0.9(3) . . . . ?
C2 N2 C4 C5 -64.5(4) . . . . ?
C2 N2 C4 C6 62.0(4) . . . . ?
C3 N1 C1 P1 -174.7(2) . . . . ?
C3 N1 C1 N2 -0.1(3) . . . . ?
C3 N1 C7 C8 52.8(3) . . . . ?
C3 N1 C7 C9 -75.4(3) . . . . ?
C4 N2 C1 P1 -4.7(4) . . . . ?
C4 N2 C1 N1 -180.0(2) . . . . ?
C4 N2 C2 C3 -179.4(3) . . . . ?
C4 N2 C2 C10 2.2(5) . . . . ?
C7 N1 C1 P1 4.8(4) . . . . ?
C7 N1 C1 N2 179.4(2) . . . . ?
C7 N1 C3 C2 -178.5(2) . . . . ?
C7 N1 C3 C11 2.5(4) . . . . ?
C10 C2 C3 N1 176.8(3) . . . . ?
C10 C2 C3 C11 -4.2(5) . . . . ?
C12 P1 C1 N1 -51.0(3) . . . . ?
C12 P1 C1 N2 135.0(2) . . . . ?
C12 P1 C23A C24A -71.7(17) . . . . ?
C12 P1 C23A C28A 158.3(14) . . . . ?
C12 P1 C23B C24B -89.4(8) . . . . ?
C12 P1 C23B C28B 156.0(6) . . . . ?
C12 N3 C13 C14 1.6(3) . . . . ?
C12 N3 C13 C21 -177.4(3) . . . . ?
C12 N3 C15 C16 -125.8(3) . . . . ?
C12 N3 C15 C17 106.2(3) . . . . ?
C12 N4 C14 C13 0.8(3) . . . . ?
C12 N4 C14 C22 -179.4(3) . . . . ?
C12 N4 C18 C19 109.1(3) . . . . ?
C12 N4 C18 C20 -123.6(3) . . . . ?
C13 N3 C12 P1 -175.12(19) . . . . ?
C13 N3 C12 N4 -1.1(3) . . . . ?
C13 N3 C15 C16 52.4(4) . . . . ?
C13 N3 C15 C17 -75.6(3) . . . . ?
C14 N4 C12 P1 172.8(2) . . . . ?
C14 N4 C12 N3 0.2(3) . . . . ?
C14 N4 C18 C19 -67.2(4) . . . . ?
C14 N4 C18 C20 60.0(4) . . . . ?
C15 N3 C12 P1 3.3(3) . . . . ?
C15 N3 C12 N4 177.3(2) . . . . ?
C15 N3 C13 C14 -176.8(3) . . . . ?
C15 N3 C13 C21 4.2(5) . . . . ?
C18 N4 C12 P1 -4.0(4) . . . . ?
C18 N4 C12 N3 -176.7(2) . . . . ?
C18 N4 C14 C13 177.7(2) . . . . ?
C18 N4 C14 C22 -2.5(5) . . . . ?
C21 C13 C14 N4 177.5(3) . . . . ?
C21 C13 C14 C22 -2.3(5) . . . . ?
C23A P1 C1 N1 65.8(9) . . . . ?
C23A P1 C1 N2 -108.2(9) . . . . ?
C23A P1 C12 N3 177.7(8) . . . . ?
C23A P1 C12 N4 5.6(9) . . . . ?
C23A C24A C25A C26A 48.8(16) . . . . ?
C24A C23A C28A C27A 52(2) . . . . ?
C24A C25A C26A C27A -54.8(13) . . . . ?
C25A C26A C27A C28A 58.4(16) . . . . ?
C26A C27A C28A C23A -56.5(19) . . . . ?
C28A C23A C24A C25A -48(2) . . . . ?
C23B P1 C1 N1 65.1(5) . . . . ?
C23B P1 C1 N2 -108.9(5) . . . . ?
C23B P1 C12 N3 -178.7(4) . . . . ?
C23B P1 C12 N4 9.2(5) . . . . ?
C23B C24B C25B C26B 58.7(8) . . . . ?
C24B C23B C28B C27B 59.4(10) . . . . ?
C24B C25B C26B C27B -55.2(7) . . . . ?
C25B C26B C27B C28B 54.6(8) . . . . ?
C26B C27B C28B C23B -57.2(9) . . . . ?
C28B C23B C24B C25B -60.6(10) . . . . ?
O4C S2C C30C F5C 176.4(14) . . . . ?
O4C S2C C30C F4C -77.5(15) . . . . ?
O4C S2C C30C F6C 48.5(16) . . . . ?
O5C S2C C30C F5C 54.6(15) . . . . ?
O5C S2C C30C F4C 160.6(15) . . . . ?
O5C S2C C30C F6C -73.3(16) . . . . ?
O6C S2C C30C F5C -67.6(17) . . . . ?
O6C S2C C30C F4C 38.5(18) . . . . ?
O6C S2C C30C F6C 164.6(17) . . . . ?
O4B S2B C30B F6B 65.9(16) . . . . ?
O4B S2B C30B F5B 171.5(14) . . . . ?
O4B S2B C30B F4B -72.7(15) . . . . ?
O5B S2B C30B F6B -56.4(15) . . . . ?
O5B S2B C30B F5B 49.2(14) . . . . ?
O5B S2B C30B F4B 165.0(13) . . . . ?
O6B S2B C30B F6B 177.8(12) . . . . ?
O6B S2B C30B F5B -76.6(11) . . . . ?
O6B S2B C30B F4B 39.2(13) . . . . ?
O1B S1B C29B F1B 61.1(11) . . . . ?
O1B S1B C29B F2B -59.3(16) . . . . ?
O1B S1B C29B F3B 174.2(14) . . . . ?
O2B S1B C29B F1B -55.4(13) . . . . ?
O2B S1B C29B F2B -175.7(17) . . . . ?
O2B S1B C29B F3B 57.8(16) . . . . ?
O3B S1B C29B F1B -176.9(8) . . . . ?
O3B S1B C29B F2B 62.8(15) . . . . ?
O3B S1B C29B F3B -63.7(13) . . . . ?
O1A S1A C29A F1A 61.6(7) . . . . ?
O1A S1A C29A F2A -60.4(6) . . . . ?
O1A S1A C29A F3A 177.7(6) . . . . ?
O2A S1A C29A F1A -56.6(6) . . . . ?
O2A S1A C29A F2A -178.6(4) . . . . ?
O2A S1A C29A F3A 59.5(5) . . . . ?
O3A S1A C29A F1A -177.0(8) . . . . ?
O3A S1A C29A F2A 61.1(7) . . . . ?
O3A S1A C29A F3A -60.9(8) . . . . ?
O4A S2A C30A F4A -69.0(6) . . . . ?
O4A S2A C30A F5A 178.3(6) . . . . ?
O4A S2A C30A F6A 57.5(6) . . . . ?
O5A S2A C30A F4A 175.5(6) . . . . ?
O5A S2A C30A F5A 62.9(6) . . . . ?
O5A S2A C30A F6A -58.0(6) . . . . ?
O6A S2A C30A F4A 50.5(7) . . . . ?
O6A S2A C30A F5A -62.1(6) . . . . ?
O6A S2A C30A F6A 177.0(6) . . . . ?

_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 1.498
_oxdiff_exptl_absorpt_empirical_full_min 0.674
####################################################################### 
# 
# 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_jjw1044
_database_code_depnum_ccdc_archive 'CCDC 2524560'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2026-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H25 Cl N2 P, C6 H5 F, C F3 O3 S'
_chemical_formula_sum            'C24 H30 Cl F4 N2 O3 P S'
_chemical_formula_weight         568.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C96 H100 Cl4 F16 N8 O12 P4 S4 '
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      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                   10.5631(2)
_cell_length_b                   9.37960(10)
_cell_length_c                   27.2987(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.6200(10)
_cell_angle_gamma                90
_cell_volume                     2686.66(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6305
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.7820
_cell_measurement_theta_min      3.2590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_correction_T_min  0.495
_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    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 1 -5 0.0953
1 0 -5 0.1001
1 1 -5 0.0975
-1 1 5 0.1262
-1 1 -5 0.1050
0 0 -1 0.0787
0 0 1 0.1194
4 -3 -5 0.1486
-3 1 5 0.1291
3 4 -5 0.1247
0 -1 5 0.1511
5 2 0 0.1123
5 0 -2 0.1271
4 5 3 0.1289
-2 -2 -5 0.1070
-5 1 -4 0.1004
-4 5 5 0.1548
5 -1 5 0.1378
1 -1 5 0.1508
-5 -3 -1 0.1084
1 2 5 0.1300
-3 -1 -5 0.0813
3 1 5 0.1266
-3 -4 5 0.1328
-1 5 1 0.1504
2 -5 -2 0.1634
-3 -1 5 0.1090

_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.198
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
3.0000 1.0000 -5.0000 -0.0641 0.4963 -0.1490
1.0000 -0.0000 -5.0000 -0.1972 0.1877 -0.1361
1.0000 1.0000 -5.0000 -0.2003 0.2820 -0.0016
-1.0000 1.0000 5.0000 0.1941 -0.0934 0.2705
-1.0000 1.0000 -5.0000 -0.3364 0.0677 0.1458
-0.0000 -0.0000 -1.0000 -0.0530 0.0161 -0.0125
0.0000 0.0000 1.0000 0.0530 -0.0161 0.0125
4.0000 -3.0000 -5.0000 0.0163 0.2263 -0.7606
-3.0000 1.0000 5.0000 0.0579 -0.3077 0.4179
3.0000 4.0000 -5.0000 -0.0735 0.7792 0.2544
-0.0000 -1.0000 5.0000 0.2683 -0.1749 -0.0721
5.0000 2.0000 -0.0000 0.3341 0.7243 -0.0996
5.0000 0.0000 -2.0000 0.2342 0.5680 -0.3934
4.0000 5.0000 3.0000 0.4159 0.8517 0.4150
-2.0000 -2.0000 -5.0000 -0.3951 -0.3223 -0.1839
-5.0000 1.0000 -3.9999 -0.5556 -0.3770 0.4531
-4.0000 5.0000 5.0001 -0.0226 -0.0377 1.0295
5.0000 -1.0000 4.9999 0.6086 0.3609 -0.4406
1.0000 -1.0000 5.0000 0.3364 -0.0677 -0.1458
-5.0000 -3.0000 -1.0000 -0.3840 -0.8025 -0.0474
1.0000 2.0000 5.0000 0.3271 0.2151 0.2576
-3.0000 -1.0000 -5.0000 -0.4663 -0.3352 0.0243
3.0000 1.0000 5.0000 0.4663 0.3352 -0.0243
-3.0000 -4.0000 5.0000 0.0735 -0.7792 -0.2544
-1.0000 5.0000 1.0001 -0.0305 0.3482 0.7585
2.0000 -5.0000 -2.0001 0.0456 -0.2249 -0.8447
-3.0000 -1.0000 5.0000 0.0641 -0.4963 0.1490

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14240
_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         76.567
_diffrn_reflns_theta_min         3.260
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_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    -56.00  34.00   0.50    3.00    --  -38.50  38.00  60.00  180
  2  ω     25.00  71.00   0.50    3.00    --   42.50-125.00-120.00   92
  3  ω     25.00  56.00   0.50    3.00    --   42.50-125.00-180.00   62
  4  ω     77.00 102.00   0.50   12.00    --  111.00 -94.00 -90.00   50
  5  ω     76.00 121.00   0.50   12.00    --  111.00-125.00 -60.00   90
  6  ω     42.00 135.00   0.50   12.00    --  111.00 -45.00-180.00  186
  7  ω    118.00 175.00   0.50   12.00    --  111.00  45.00 -60.00  114
  8  ω    109.00 136.00   0.50   12.00    --  111.00 125.00-120.00   54
  9  ω     87.00 178.00   0.50   12.00    --  111.00  30.00   0.00  182
 10  ω    104.00 170.00   0.50   12.00    --  111.00  45.00  30.00  132
 11  ω     41.00 110.00   0.50   12.00    --  111.00-125.00-180.00  138
 12  ω     33.00 103.00   0.50   12.00    --  111.00 -94.00-180.00  140
 13  ω     34.00  59.00   0.50   12.00    --  111.00 -94.00  60.00   50
 14  ω     30.00  73.00   0.50   12.00    --  111.00 -94.00 120.00   86
 15  ω    -92.00  -2.00   0.50    3.00    --  -38.50 125.00-120.00  180
;
_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      0.0680623000
_diffrn_orient_matrix_UB_12      -0.0031070000
_diffrn_orient_matrix_UB_13      0.0530453000
_diffrn_orient_matrix_UB_21      0.1071487000
_diffrn_orient_matrix_UB_22      0.0942852000
_diffrn_orient_matrix_UB_23      -0.0161155000
_diffrn_orient_matrix_UB_31      -0.0736993000
_diffrn_orient_matrix_UB_32      0.1344702000
_diffrn_orient_matrix_UB_33      0.0124749000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                4724
_reflns_number_total             5587
_reflns_odcompleteness_completeness 99.96
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.058
_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     361
_refine_ls_number_reflns         5587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.021
_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)+(0.0687P)²+1.0264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1245
_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. Others
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=
 Sof(H9AB)=Sof(H9AC)=1-FVAR(1)
 Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C9B)=Sof(H9BA)=
 Sof(H9BB)=Sof(H9BC)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C4(H4), C7B(H7B), C7A(H7A)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,
 H9AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.78490(6) 0.35102(7) 0.43931(2) 0.04840(17) Uani 1 1 d . . . . .
P1 P 0.67577(5) 0.45054(7) 0.38165(2) 0.03674(15) Uani 1 1 d . . . . .
N1 N 0.81146(14) 0.71196(18) 0.40958(6) 0.0254(3) Uani 1 1 d . . . . .
N2 N 0.60683(16) 0.7224(3) 0.41180(7) 0.0453(5) Uani 1 1 d . . . . .
C1 C 0.70210(18) 0.6355(3) 0.40118(7) 0.0334(4) Uani 1 1 d . . . . .
C2 C 0.78447(18) 0.8470(2) 0.42540(7) 0.0302(4) Uani 1 1 d . . . . .
C3 C 0.6552(2) 0.8533(3) 0.42670(8) 0.0393(5) Uani 1 1 d . . . . .
C4 C 0.93995(16) 0.6544(2) 0.40272(7) 0.0245(4) Uani 1 1 d . . . . .
H4 H 0.928091 0.553574 0.393887 0.029 Uiso 1 1 calc R U . . .
C5 C 0.99298(18) 0.7265(2) 0.35968(7) 0.0306(4) Uani 1 1 d . . . . .
H5A H 0.931296 0.721621 0.331013 0.046 Uiso 1 1 calc R U . . .
H5B H 1.069729 0.679056 0.353086 0.046 Uiso 1 1 calc R U . . .
H5C H 1.011445 0.824538 0.367730 0.046 Uiso 1 1 calc R U . . .
C6 C 1.02984(18) 0.6590(2) 0.45052(7) 0.0307(4) Uani 1 1 d . . . . .
H6A H 1.056393 0.755545 0.457375 0.046 Uiso 1 1 calc R U . . .
H6B H 1.103168 0.600865 0.447215 0.046 Uiso 1 1 calc R U . . .
H6C H 0.986604 0.623531 0.477084 0.046 Uiso 1 1 calc R U . . .
C10 C 0.8787(2) 0.9620(2) 0.43907(9) 0.0400(5) Uani 1 1 d . . . . .
H10A H 0.926213 0.940005 0.470267 0.060 Uiso 1 1 calc R U . . .
H10B H 0.834811 1.050952 0.441483 0.060 Uiso 1 1 calc R U . . .
H10C H 0.935872 0.969456 0.414292 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5810(2) 0.9772(4) 0.44237(10) 0.0553(7) Uani 1 1 d . . . . .
H11A H 0.520115 1.006802 0.415445 0.083 Uiso 1 1 calc R U . . .
H11B H 0.638005 1.054647 0.451918 0.083 Uiso 1 1 calc R U . . .
H11C H 0.537119 0.950016 0.469818 0.083 Uiso 1 1 calc R U . . .
C12 C 0.77632(18) 0.4400(2) 0.33186(7) 0.0281(4) Uani 1 1 d . . . . .
C13 C 0.8706(2) 0.3375(2) 0.32913(8) 0.0337(4) Uani 1 1 d . . . . .
H13 H 0.892055 0.275602 0.355402 0.040 Uiso 1 1 calc R U . . .
C14 C 0.9320(2) 0.3280(2) 0.28726(9) 0.0368(5) Uani 1 1 d . . . . .
H14 H 0.995535 0.260032 0.285592 0.044 Uiso 1 1 calc R U . . .
C15 C 0.8999(2) 0.4188(2) 0.24766(8) 0.0340(4) Uani 1 1 d . . . . .
H15 H 0.941141 0.410805 0.219457 0.041 Uiso 1 1 calc R U . . .
C16 C 0.80650(19) 0.5215(2) 0.25010(7) 0.0299(4) Uani 1 1 d . . . . .
H16 H 0.785395 0.583038 0.223710 0.036 Uiso 1 1 calc R U . . .
C17 C 0.74467(17) 0.5320(2) 0.29206(7) 0.0280(4) Uani 1 1 d . . . . .
H17 H 0.681803 0.600689 0.293749 0.034 Uiso 1 1 calc R U . . .
C7B C 0.4654(3) 0.7205(10) 0.40726(17) 0.0311(15) Uani 0.520(13) 1 d . . P A 1
H7B H 0.434193 0.817858 0.411091 0.037 Uiso 0.520(13) 1 calc R U P A 1
C8B C 0.4360(10) 0.6338(15) 0.4496(4) 0.050(2) Uani 0.520(13) 1 d . . P A 1
H8BA H 0.472821 0.540669 0.447500 0.075 Uiso 0.520(13) 1 calc R U P A 1
H8BB H 0.345330 0.625251 0.449019 0.075 Uiso 0.520(13) 1 calc R U P A 1
H8BC H 0.470901 0.678880 0.479696 0.075 Uiso 0.520(13) 1 calc R U P A 1
C9B C 0.4070(10) 0.6614(11) 0.3579(4) 0.0330(17) Uani 0.520(13) 1 d . . P A 1
H9BA H 0.443985 0.708586 0.331718 0.050 Uiso 0.520(13) 1 calc R U P A 1
H9BB H 0.316666 0.677495 0.354126 0.050 Uiso 0.520(13) 1 calc R U P A 1
H9BC H 0.423600 0.560965 0.356573 0.050 Uiso 0.520(13) 1 calc R U P A 1
C7A C 0.4723(4) 0.6416(10) 0.41275(18) 0.0281(15) Uani 0.480(13) 1 d . . P A 2
H7A H 0.485627 0.539076 0.408704 0.034 Uiso 0.480(13) 1 calc R U P A 2
C8A C 0.4172(10) 0.6663(13) 0.4610(4) 0.0391(19) Uani 0.480(13) 1 d . . P A 2
H8AA H 0.346676 0.602857 0.463073 0.059 Uiso 0.480(13) 1 calc R U P A 2
H8AB H 0.388480 0.763154 0.462444 0.059 Uiso 0.480(13) 1 calc R U P A 2
H8AC H 0.481609 0.648463 0.488130 0.059 Uiso 0.480(13) 1 calc R U P A 2
C9A C 0.3894(11) 0.6971(12) 0.3676(4) 0.036(2) Uani 0.480(13) 1 d . . P A 2
H9AA H 0.377622 0.798036 0.370802 0.054 Uiso 0.480(13) 1 calc R U P A 2
H9AB H 0.308072 0.650336 0.364905 0.054 Uiso 0.480(13) 1 calc R U P A 2
H9AC H 0.430142 0.678050 0.338637 0.054 Uiso 0.480(13) 1 calc R U P A 2
F4 F 0.32925(15) 0.60098(16) 0.15973(6) 0.0487(3) Uani 1 1 d . . . . .
C19 C 0.3482(2) 0.5122(2) 0.19931(8) 0.0362(4) Uani 1 1 d . . . . .
C20 C 0.2500(2) 0.4903(3) 0.22760(11) 0.0483(6) Uani 1 1 d . . . . .
H20 H 0.171101 0.533475 0.219559 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2726(3) 0.4017(3) 0.26867(11) 0.0519(6) Uani 1 1 d . . . . .
H21 H 0.208771 0.387173 0.288909 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3892(3) 0.3351(3) 0.27952(9) 0.0447(6) Uani 1 1 d . . . . .
H22 H 0.403197 0.274655 0.306597 0.054 Uiso 1 1 calc R U . . .
C23 C 0.4848(2) 0.3588(2) 0.25000(9) 0.0399(5) Uani 1 1 d . . . . .
H23 H 0.562940 0.313348 0.257274 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4659(2) 0.4494(2) 0.20961(9) 0.0366(5) Uani 1 1 d . . . . .
H24 H 0.530810 0.467104 0.190132 0.044 Uiso 1 1 calc R U . . .
S1 S 0.21446(4) 0.08136(5) 0.39456(2) 0.02810(13) Uani 1 1 d . . . . .
F1 F 0.2158(2) 0.36154(16) 0.39268(6) 0.0628(5) Uani 1 1 d . . . . .
F2 F 0.1226(2) 0.2703(2) 0.45120(7) 0.0798(6) Uani 1 1 d . . . . .
F3 F 0.3268(2) 0.2687(2) 0.45579(7) 0.0837(7) Uani 1 1 d . . . . .
O1 O 0.32427(15) 0.0838(2) 0.36808(6) 0.0425(4) Uani 1 1 d . . . . .
O2 O 0.09441(14) 0.08614(17) 0.36367(6) 0.0360(3) Uani 1 1 d . . . . .
O3 O 0.22088(16) -0.01724(19) 0.43519(6) 0.0431(4) Uani 1 1 d . . . . .
C18 C 0.2204(3) 0.2540(3) 0.42509(9) 0.0462(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 P1 2.0639(8) . ?
P1 C1 1.827(2) . ?
P1 C12 1.822(2) . ?
N1 C1 1.356(2) . ?
N1 C2 1.379(3) . ?
N1 C4 1.493(2) . ?
N2 C1 1.352(3) . ?
N2 C3 1.373(4) . ?
N2 C7B 1.485(4) . ?
N2 C7A 1.613(5) . ?
C2 C3 1.371(3) . ?
C2 C10 1.486(3) . ?
C3 C11 1.492(3) . ?
C4 H4 0.9800 . ?
C4 C5 1.518(3) . ?
C4 C6 1.523(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 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.393(3) . ?
C12 C17 1.398(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9300 . ?
C7B H7B 0.9800 . ?
C7B C8B 1.474(14) . ?
C7B C9B 1.521(12) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C7A H7A 0.9800 . ?
C7A C8A 1.519(10) . ?
C7A C9A 1.519(15) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
F4 C19 1.361(3) . ?
C19 C20 1.378(3) . ?
C19 C24 1.375(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9300 . ?
S1 O1 1.4359(16) . ?
S1 O2 1.4404(14) . ?
S1 O3 1.4396(16) . ?
S1 C18 1.819(3) . ?
F1 C18 1.339(3) . ?
F2 C18 1.330(3) . ?
F3 C18 1.329(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
C1 P1 Cl1 98.86(7) . . ?
C12 P1 Cl1 102.83(7) . . ?
C12 P1 C1 100.78(9) . . ?
C1 N1 C2 109.63(17) . . ?
C1 N1 C4 123.81(17) . . ?
C2 N1 C4 126.57(16) . . ?
C1 N2 C3 110.00(17) . . ?
C1 N2 C7B 137.8(4) . . ?
C1 N2 C7A 113.5(4) . . ?
C3 N2 C7B 111.8(4) . . ?
C3 N2 C7A 135.5(3) . . ?
N1 C1 P1 130.50(16) . . ?
N2 C1 P1 122.90(16) . . ?
N2 C1 N1 106.6(2) . . ?
N1 C2 C10 126.09(18) . . ?
C3 C2 N1 106.86(19) . . ?
C3 C2 C10 127.0(2) . . ?
N2 C3 C11 126.3(2) . . ?
C2 C3 N2 106.9(2) . . ?
C2 C3 C11 126.8(3) . . ?
N1 C4 H4 106.7 . . ?
N1 C4 C5 110.96(15) . . ?
N1 C4 C6 111.61(15) . . ?
C5 C4 H4 106.7 . . ?
C5 C4 C6 113.64(15) . . ?
C6 C4 H4 106.7 . . ?
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 . . ?
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 . . ?
C13 C12 P1 124.02(16) . . ?
C13 C12 C17 119.56(19) . . ?
C17 C12 P1 116.02(15) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.75(19) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.69(19) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.34(19) . . ?
C16 C17 H17 119.8 . . ?
N2 C7B H7B 109.1 . . ?
N2 C7B C9B 112.3(5) . . ?
C8B C7B N2 104.0(7) . . ?
C8B C7B H7B 109.1 . . ?
C8B C7B C9B 113.1(9) . . ?
C9B C7B H7B 109.1 . . ?
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 . . ?
N2 C7A H7A 108.8 . . ?
C8A C7A N2 111.6(6) . . ?
C8A C7A H7A 108.8 . . ?
C9A C7A N2 104.6(6) . . ?
C9A C7A H7A 108.8 . . ?
C9A C7A C8A 114.1(8) . . ?
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 . . ?
F4 C19 C20 119.0(2) . . ?
F4 C19 C24 118.1(2) . . ?
C24 C19 C20 122.9(2) . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.0(2) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(2) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 117.9(2) . . ?
C19 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
O1 S1 O2 114.36(10) . . ?
O1 S1 O3 115.40(10) . . ?
O1 S1 C18 103.26(12) . . ?
O2 S1 C18 102.84(11) . . ?
O3 S1 O2 115.54(10) . . ?
O3 S1 C18 102.87(11) . . ?
F1 C18 S1 111.78(16) . . ?
F2 C18 S1 111.09(19) . . ?
F2 C18 F1 107.2(2) . . ?
F3 C18 S1 111.3(2) . . ?
F3 C18 F1 107.6(2) . . ?
F3 C18 F2 107.6(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
Cl1 P1 C1 N1 59.65(19) . . . . ?
Cl1 P1 C1 N2 -118.00(17) . . . . ?
Cl1 P1 C12 C13 24.45(17) . . . . ?
Cl1 P1 C12 C17 -162.86(13) . . . . ?
P1 C12 C13 C14 172.65(16) . . . . ?
P1 C12 C17 C16 -173.02(15) . . . . ?
N1 C2 C3 N2 0.1(2) . . . . ?
N1 C2 C3 C11 178.9(2) . . . . ?
C1 P1 C12 C13 126.23(17) . . . . ?
C1 P1 C12 C17 -61.07(16) . . . . ?
C1 N1 C2 C3 0.0(2) . . . . ?
C1 N1 C2 C10 179.1(2) . . . . ?
C1 N1 C4 C5 111.9(2) . . . . ?
C1 N1 C4 C6 -120.28(19) . . . . ?
C1 N2 C3 C2 -0.2(2) . . . . ?
C1 N2 C3 C11 -178.9(2) . . . . ?
C1 N2 C7B C8B 79.8(7) . . . . ?
C1 N2 C7B C9B -42.8(10) . . . . ?
C1 N2 C7A C8A 125.9(7) . . . . ?
C1 N2 C7A C9A -110.2(7) . . . . ?
C2 N1 C1 P1 -178.04(16) . . . . ?
C2 N1 C1 N2 -0.1(2) . . . . ?
C2 N1 C4 C5 -68.7(2) . . . . ?
C2 N1 C4 C6 59.1(2) . . . . ?
C3 N2 C1 P1 178.30(15) . . . . ?
C3 N2 C1 N1 0.2(2) . . . . ?
C3 N2 C7B C8B -107.9(8) . . . . ?
C3 N2 C7B C9B 129.5(7) . . . . ?
C3 N2 C7A C8A -41.2(9) . . . . ?
C3 N2 C7A C9A 82.7(6) . . . . ?
C4 N1 C1 P1 1.5(3) . . . . ?
C4 N1 C1 N2 179.40(16) . . . . ?
C4 N1 C2 C3 -179.49(17) . . . . ?
C4 N1 C2 C10 -0.4(3) . . . . ?
C10 C2 C3 N2 -179.0(2) . . . . ?
C10 C2 C3 C11 -0.2(4) . . . . ?
C12 P1 C1 N1 -45.3(2) . . . . ?
C12 P1 C1 N2 137.02(18) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C12 C17 C16 0.0(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C12 0.2(3) . . . . ?
C17 C12 C13 C14 0.2(3) . . . . ?
C7B N2 C1 P1 -9.3(5) . . . . ?
C7B N2 C1 N1 172.6(4) . . . . ?
C7B N2 C3 C2 -174.7(3) . . . . ?
C7B N2 C3 C11 6.5(4) . . . . ?
C7A N2 C1 P1 7.8(3) . . . . ?
C7A N2 C1 N1 -170.3(3) . . . . ?
C7A N2 C3 C2 167.3(4) . . . . ?
C7A N2 C3 C11 -11.5(5) . . . . ?
F4 C19 C20 C21 -178.5(2) . . . . ?
F4 C19 C24 C23 -180.0(2) . . . . ?
C19 C20 C21 C22 -1.7(4) . . . . ?
C20 C19 C24 C23 0.9(3) . . . . ?
C20 C21 C22 C23 1.2(4) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 C19 -1.5(3) . . . . ?
C24 C19 C20 C21 0.7(4) . . . . ?
O1 S1 C18 F1 59.4(2) . . . . ?
O1 S1 C18 F2 179.15(19) . . . . ?
O1 S1 C18 F3 -60.9(2) . . . . ?
O2 S1 C18 F1 -59.8(2) . . . . ?
O2 S1 C18 F2 59.9(2) . . . . ?
O2 S1 C18 F3 179.86(18) . . . . ?
O3 S1 C18 F1 179.8(2) . . . . ?
O3 S1 C18 F2 -60.5(2) . . . . ?
O3 S1 C18 F3 59.5(2) . . . . ?

_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 2.035
_oxdiff_exptl_absorpt_empirical_full_min 0.760
####################################################################### 
# 
# 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_jjw1091
_database_code_depnum_ccdc_archive 'CCDC 2524569'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2019-07-26
_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         'C70 H80 N4 P4 Pd2, 4(C H2 Cl2), 2(C F3 O3 S)'
_chemical_formula_sum            'C76 H88 Cl8 F6 N4 O6 P4 Pd2 S2'
_chemical_formula_weight         1951.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C152 H172 N8 O12 F12 P8 S4 Cl16 Pd4 '
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'
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      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                   14.2227(2)
_cell_length_b                   17.67070(10)
_cell_length_c                   18.94390(10)
_cell_angle_alpha                100.7730(10)
_cell_angle_beta                 96.8500(10)
_cell_angle_gamma                108.2840(10)
_cell_volume                     4359.50(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32283
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.6490
_cell_measurement_theta_min      2.3950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.257
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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 green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1988
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -4 8 0.1008
0 -5 -2 0.0574
0 -1 0 0.0498
1 -5 4 0.0480
-2 -5 0 0.0813
0 -2 5 0.0706
5 -5 -2 0.0902
5 -3 1 0.0831
1 3 5 0.0860
0 -4 -5 0.0739
8 1 2 0.1008
9 1 -3 0.0895
1 9 -8 0.0625
-6 9 -5 0.0927
-7 6 -6 0.1039
-9 7 1 0.1120
-9 1 -1 0.1144
-9 2 4 0.1155
7 5 -5 0.0792
8 2 -6 0.0820
-6 -1 9 0.1034
0 8 -10 0.0720
-6 5 8 0.1077
6 3 -9 0.0803
-5 -2 11 0.1013
3 8 -9 0.0612
0 -10 6 0.0589
-1 10 -8 0.0700
-2 7 -10 0.0864
2 -5 4 0.0638
0 1 0 0.0611

_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.111
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
6.3929 -4.0456 7.7851 0.4298 0.9029 -0.0092
-0.0013 -4.9915 -1.9995 -0.2963 -0.0021 0.4486
-0.0005 -0.9987 0.0003 -0.0595 0.0259 0.0686
0.9960 -4.9991 4.0048 -0.1944 0.4375 0.1513
-2.0046 -4.9919 -0.0008 -0.5086 0.0396 0.3042
-0.0042 -2.0031 5.0033 -0.1220 0.3806 -0.1267
5.0039 -4.9961 -1.9937 0.2313 0.2225 0.5456
5.0031 -3.0019 1.0073 0.3485 0.3680 0.2501
0.9994 2.9897 5.0029 0.2810 0.2961 -0.4503
0.0011 -3.9894 -5.0014 -0.2350 -0.2253 0.5383
7.9313 0.7208 2.1510 0.8784 0.4778 -0.0093
8.5219 0.8584 -2.7660 0.9512 0.1775 0.2524
1.4513 9.2861 -7.5579 0.7094 -0.6726 -0.2107
-6.3590 9.3171 -5.1112 -0.1137 -0.8622 -0.4936
-7.4003 6.0708 -5.8575 -0.4164 -0.8738 -0.2513
-8.6301 7.1881 0.9871 -0.4828 -0.5078 -0.7134
-8.8280 1.2693 -0.5579 -0.8553 -0.4648 -0.2290
-8.9022 1.7197 4.3791 -0.8386 -0.1553 -0.5221
6.6113 4.8989 -4.5443 0.9910 -0.1297 0.0316
7.6562 2.0622 -6.2665 0.9332 -0.1226 0.3378
-6.4532 -1.3512 9.4180 -0.7655 0.3652 -0.5297
-0.0161 7.9751 -10.2063 0.4778 -0.8784 -0.0092
-5.9747 5.4644 8.4836 -0.3089 0.1485 -0.9394
6.0208 3.4972 -8.8656 0.8474 -0.4039 0.3447
-4.6559 -1.7727 11.1622 -0.6018 0.5713 -0.5581
2.5315 7.6365 -9.1748 0.7259 -0.6878 0.0090
-0.4867 -10.3303 5.8885 -0.6690 0.6331 0.3894
-1.3660 10.0225 -7.8619 0.4562 -0.8378 -0.2999
-2.3965 7.2378 -10.4679 0.1830 -0.9831 0.0091
1.9970 -5.0001 4.0060 -0.0889 0.4824 0.1707
0.0005 0.9987 -0.0003 0.0595 -0.0259 -0.0686

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50554
_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         76.732
_diffrn_reflns_theta_min         2.419
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_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     21.00 112.00   0.50    0.50    --   42.50  38.00 -30.00  182
  2  ω     94.00 140.00   0.50    2.00    --  111.00  61.00   0.00   92
  3  ω    106.00 139.00   0.50    2.00    --  111.00  77.00 120.00   66
  4  ω     41.00 125.00   0.50    2.00    --  111.00 -45.00  60.00  168
  5  ω    106.00 131.00   0.50    2.00    --  111.00 -77.00 -30.00   50
  6  ω     93.00 121.00   0.50    2.00    --  111.00-125.00  30.00   56
  7  ω     93.00 120.00   0.50    2.00    --  111.00-125.00  90.00   54
  8  ω     62.00  89.00   0.50    2.00    --  111.00 -61.00   0.00   54
  9  ω     51.00 102.00   0.50    2.00    --  111.00-125.00 -30.00  102
 10  ω     94.00 121.00   0.50    2.00    --  111.00-125.00 -90.00   54
 11  ω     80.00 134.00   0.50    2.00    --  111.00 -61.00-180.00  108
 12  ω     76.00 119.00   0.50    2.00    --  111.00-125.00-180.00   86
 13  ω     54.00 121.00   0.50    2.00    --  111.00-125.00-150.00  134
 14  ω     50.00  77.00   0.50    2.00    --  111.00 -61.00-180.00   54
 15  ω     44.00 131.00   0.50    2.00    --  111.00 -45.00-180.00  174
 16  ω     46.00  98.00   0.50    0.50    --   42.50-125.00-120.00  104
 17  ω     31.00 107.00   0.50    2.00    --  111.00 -94.00-150.00  152
 18  ω     39.00  86.00   0.50    2.00    --  111.00 -77.00 -30.00   94
 19  ω     49.00 121.00   0.50    2.00    --  111.00-125.00   0.00  144
 20  ω     62.00  88.00   0.50    2.00    --  111.00 -94.00 120.00   52
 21  ω     42.00 108.00   0.50    2.00    --  111.00 -94.00  30.00  132
 22  ω     40.00  68.00   0.50    2.00    --  111.00-125.00  90.00   56
 23  ω     31.00 101.00   0.50    2.00    --  111.00 -94.00  90.00  140
 24  ω     34.00 155.00   0.50    2.00    --  111.00 -15.00  30.00  242
 25  ω     34.00 154.00   0.50    2.00    --  111.00 -15.00 150.00  240
 26  ω     31.00 156.00   0.50    2.00    --  111.00 -15.00 -90.00  250
 27  ω    -62.00  32.00   0.50    0.50    --  -38.50  57.00-150.00  188
 28  ω    -82.00  -5.00   0.50    0.50    --  -38.50 125.00 -30.00  154
 29  ω   -109.00 -12.00   0.50    0.50    --  -38.50 -57.00  60.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1054710000
_diffrn_orient_matrix_UB_12      0.0595239000
_diffrn_orient_matrix_UB_13      -0.0004709000
_diffrn_orient_matrix_UB_21      0.0447720000
_diffrn_orient_matrix_UB_22      -0.0259238000
_diffrn_orient_matrix_UB_23      0.0657384000
_diffrn_orient_matrix_UB_31      0.0193948000
_diffrn_orient_matrix_UB_32      -0.0687121000
_diffrn_orient_matrix_UB_33      -0.0528174000
_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                17199
_reflns_number_total             18157
_reflns_odcompleteness_completeness 99.95
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         1.416
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         18157
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.063
_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)+(0.0638P)²+6.3455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1098
_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
 Cl6B-C75B \\sim C75B-Cl5B
 with sigma of 0.05
 S2B-C72B \\sim S2A-C72A
 with sigma of 0.02
 O5B-O6B \\sim O6B-O4B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl7 \\sim Cl8A \\sim C76A: within 3A with sigma of 0.08 and sigma for terminal
atoms of 0.01
Cl5A \\sim Cl6A \\sim C75A \\sim Cl5B \\sim Cl6B \\sim C75B: within 3A with
sigma of 0.1 and sigma for terminal atoms of 0.01
S2A \\sim F4A \\sim F5A \\sim F6A \\sim O4A \\sim O5A \\sim O6A \\sim C72A
\\sim S2B \\sim F4B \\sim F5B \\sim F6B \\sim O4B \\sim O5B \\sim O6B \\sim
C72B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C76B) = Uanis(C76A)
Uanis(O5B) = Uanis(O4B) = Uanis(O6B) = Uanis(O5A) = Uanis(O6A) = Uanis(O4A)
4. Rigid body (RIGU) restrains
 Cl7, Cl8A, Cl8B, C76A, C76B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5A, Cl6A, C75A, Cl5B, Cl6B, C75B
 with sigma for 1-2 distances of 0.1 and sigma for 1-3 distances of 1
 S2A, F4A, F5A, F6A, O4A, O5A, O6A, C72A, S2B, F4B, F5B, F6B, O4B, O5B, O6B,
 C72B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{Cl1, Cl2, C73} sigma for 1-2: 0.02, 1-3: 0.02
as
{Cl7, Cl8A, C76A}
6. Others
 Sof(S2B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(O4B)=Sof(O5B)=Sof(O6B)=Sof(C72B)=1-
 FVAR(1)
 Sof(S2A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(C72A)=
 FVAR(1)
 Fixed Sof: Cl5A(0.74) Cl6A(0.74) C75A(0.74) H75A(0.74) H75B(0.74) Cl5B(0.26)
 Cl6B(0.26) C75B(0.26) H75C(0.26) H75D(0.26) Cl8A(0.68) C76A(0.68) H76A(0.68)
 H76B(0.68) Cl8B(0.32) C76B(0.32) H76C(0.32) H76D(0.32)
7.a Ternary CH refined with riding coordinates:
 C2(H2), C9(H9), C19(H19), C26(H26)
7.b Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C75A(H75A,H75B), C75B(H75C,H75D), C76A(H76A,
 H76B), C76B(H76C,H76D)
7.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67),
 C68(H68), C69(H69), C70(H70)
7.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)
;
_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
Pd1 Pd 0.27449(2) 0.21736(2) 0.21789(2) 0.01457(6) Uani 1 1 d . . . . .
Pd2 Pd 0.45229(2) 0.20681(2) 0.22398(2) 0.01391(6) Uani 1 1 d . . . . .
P1 P 0.41145(5) 0.31596(4) 0.19522(3) 0.01592(12) Uani 1 1 d . . . . .
P2 P 0.31273(5) 0.10474(4) 0.23962(3) 0.01555(12) Uani 1 1 d . . . . .
P3 P 0.59441(5) 0.17663(4) 0.20411(3) 0.01607(12) Uani 1 1 d . . . . .
P4 P 0.11502(5) 0.21981(4) 0.18390(4) 0.01864(13) Uani 1 1 d . . . . .
N1 N 0.56846(17) 0.47202(13) 0.24357(12) 0.0189(4) Uani 1 1 d . . . . .
N2 N 0.44435(17) 0.46358(13) 0.30250(12) 0.0181(4) Uani 1 1 d . . . . .
N3 N 0.36270(17) 0.08132(13) 0.38231(12) 0.0185(4) Uani 1 1 d . . . . .
N4 N 0.20748(18) 0.00846(14) 0.32950(13) 0.0214(4) Uani 1 1 d . . . . .
C1 C 0.4764(2) 0.42236(15) 0.24858(14) 0.0176(5) Uani 1 1 d . . . . .
C2 C 0.6327(2) 0.44575(16) 0.19471(15) 0.0209(5) Uani 1 1 d . . . . .
H2 H 0.5920 0.3910 0.1646 0.025 Uiso 1 1 calc R . . . .
C3 C 0.7231(2) 0.43695(19) 0.23908(17) 0.0276(6) Uani 1 1 d . . . . .
H3A H 0.7679 0.4901 0.2665 0.041 Uiso 1 1 calc GR . . . .
H3B H 0.7580 0.4122 0.2067 0.041 Uiso 1 1 calc GR . . . .
H3C H 0.7007 0.4029 0.2721 0.041 Uiso 1 1 calc GR . . . .
C4 C 0.6622(3) 0.50102(19) 0.14215(17) 0.0295(6) Uani 1 1 d . . . . .
H4A H 0.6038 0.5108 0.1205 0.044 Uiso 1 1 calc GR . . . .
H4B H 0.6888 0.4748 0.1044 0.044 Uiso 1 1 calc GR . . . .
H4C H 0.7125 0.5523 0.1685 0.044 Uiso 1 1 calc GR . . . .
C5 C 0.5943(2) 0.54595(16) 0.29479(15) 0.0209(5) Uani 1 1 d . . . . .
C6 C 0.6875(2) 0.61806(17) 0.30317(17) 0.0273(6) Uani 1 1 d . . . . .
H6A H 0.7456 0.6019 0.3111 0.041 Uiso 1 1 calc GR . . . .
H6B H 0.6907 0.6605 0.3442 0.041 Uiso 1 1 calc GR . . . .
H6C H 0.6863 0.6383 0.2596 0.041 Uiso 1 1 calc GR . . . .
C7 C 0.5170(2) 0.54038(16) 0.33229(15) 0.0209(5) Uani 1 1 d . . . . .
C8 C 0.5098(2) 0.60336(17) 0.39367(16) 0.0269(6) Uani 1 1 d . . . . .
H8A H 0.4635 0.6283 0.3762 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.5751 0.6446 0.4127 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.4861 0.5778 0.4317 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.3487(2) 0.42718(16) 0.32771(14) 0.0199(5) Uani 1 1 d . . . . .
H9 H 0.3080 0.3783 0.2894 0.024 Uiso 1 1 calc R . . . .
C10 C 0.3709(2) 0.39748(18) 0.39602(16) 0.0259(6) Uani 1 1 d . . . . .
H10A H 0.4079 0.3609 0.3865 0.039 Uiso 1 1 calc GR . . . .
H10B H 0.3086 0.3691 0.4093 0.039 Uiso 1 1 calc GR . . . .
H10C H 0.4101 0.4437 0.4354 0.039 Uiso 1 1 calc GR . . . .
C11 C 0.2866(2) 0.48352(18) 0.33593(17) 0.0263(6) Uani 1 1 d . . . . .
H11A H 0.3148 0.5249 0.3808 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.2183 0.4520 0.3367 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.2876 0.5091 0.2954 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.3940(2) 0.33033(16) 0.10289(14) 0.0205(5) Uani 1 1 d . . . . .
C13 C 0.3635(2) 0.25994(16) 0.04530(15) 0.0211(5) Uani 1 1 d . . . . .
H13 H 0.3553 0.2090 0.0555 0.025 Uiso 1 1 calc R . . . .
C14 C 0.3456(2) 0.26582(18) -0.02693(16) 0.0279(6) Uani 1 1 d . . . . .
H14 H 0.3261 0.2189 -0.0648 0.033 Uiso 1 1 calc R . . . .
C15 C 0.3568(3) 0.3416(2) -0.04275(17) 0.0356(7) Uani 1 1 d . . . . .
H15 H 0.3455 0.3455 -0.0911 0.043 Uiso 1 1 calc R . . . .
C16 C 0.3848(3) 0.4113(2) 0.01402(18) 0.0382(8) Uani 1 1 d . . . . .
H16 H 0.3914 0.4619 0.0037 0.046 Uiso 1 1 calc R . . . .
C17 C 0.4032(3) 0.40577(17) 0.08637(16) 0.0300(6) Uani 1 1 d . . . . .
H17 H 0.4219 0.4528 0.1240 0.036 Uiso 1 1 calc R . . . .
C18 C 0.29428(19) 0.06228(15) 0.32024(14) 0.0181(5) Uani 1 1 d . . . . .
C19 C 0.46793(19) 0.13990(16) 0.39461(14) 0.0192(5) Uani 1 1 d . . . . .
H19 H 0.4794 0.1513 0.3471 0.023 Uiso 1 1 calc R . . . .
C20 C 0.5456(2) 0.10245(18) 0.41912(16) 0.0244(5) Uani 1 1 d . . . . .
H20A H 0.5499 0.1041 0.4704 0.037 Uiso 1 1 calc GR . . . .
H20B H 0.6103 0.1332 0.4106 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.5256 0.0465 0.3918 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.4788(2) 0.22126(17) 0.44515(17) 0.0261(6) Uani 1 1 d . . . . .
H21A H 0.4310 0.2432 0.4247 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.5459 0.2592 0.4504 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.4665 0.2127 0.4923 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.3193(2) 0.03998(17) 0.43171(15) 0.0220(5) Uani 1 1 d . . . . .
C23 C 0.3708(2) 0.0456(2) 0.50678(16) 0.0281(6) Uani 1 1 d . . . . .
H23A H 0.4188 0.0177 0.5035 0.042 Uiso 1 1 calc GR . . . .
H23B H 0.3217 0.0204 0.5337 0.042 Uiso 1 1 calc GR . . . .
H23C H 0.4050 0.1022 0.5314 0.042 Uiso 1 1 calc GR . . . .
C24 C 0.2225(2) -0.00653(17) 0.39851(16) 0.0242(5) Uani 1 1 d . . . . .
C25 C 0.1459(3) -0.0655(2) 0.42785(19) 0.0337(7) Uani 1 1 d . . . . .
H25A H 0.0816 -0.0592 0.4165 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.1661 -0.0548 0.4800 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.1407 -0.1206 0.4059 0.051 Uiso 1 1 calc GR . . . .
C26 C 0.1103(2) -0.01949(17) 0.27653(16) 0.0248(6) Uani 1 1 d . . . . .
H26 H 0.1254 0.0010 0.2330 0.030 Uiso 1 1 calc R . . . .
C27 C 0.0651(3) -0.1132(2) 0.2515(2) 0.0365(7) Uani 1 1 d . . . . .
H27A H 0.1165 -0.1346 0.2383 0.055 Uiso 1 1 calc GR . . . .
H27B H 0.0116 -0.1285 0.2099 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.0388 -0.1352 0.2906 0.055 Uiso 1 1 calc GR . . . .
C28 C 0.0372(2) 0.0190(2) 0.30706(17) 0.0294(6) Uani 1 1 d . . . . .
H28A H 0.0183 -0.0014 0.3488 0.044 Uiso 1 1 calc GR . . . .
H28B H -0.0219 0.0050 0.2701 0.044 Uiso 1 1 calc GR . . . .
H28C H 0.0691 0.0775 0.3215 0.044 Uiso 1 1 calc GR . . . .
C29 C 0.28174(19) 0.01238(16) 0.16762(15) 0.0196(5) Uani 1 1 d . . . . .
C30 C 0.2853(2) -0.06260(17) 0.17924(16) 0.0253(6) Uani 1 1 d . . . . .
H30 H 0.2995 -0.0682 0.2268 0.030 Uiso 1 1 calc R . . . .
C31 C 0.2678(2) -0.12891(19) 0.12050(19) 0.0320(6) Uani 1 1 d . . . . .
H31 H 0.2703 -0.1785 0.1288 0.038 Uiso 1 1 calc R . . . .
C32 C 0.2465(3) -0.1206(2) 0.04931(18) 0.0351(7) Uani 1 1 d . . . . .
H32 H 0.2347 -0.1647 0.0099 0.042 Uiso 1 1 calc R . . . .
C33 C 0.2429(2) -0.0468(2) 0.03705(17) 0.0302(6) Uani 1 1 d . . . . .
H33 H 0.2280 -0.0417 -0.0106 0.036 Uiso 1 1 calc R . . . .
C34 C 0.2614(2) 0.01975(18) 0.09539(15) 0.0229(5) Uani 1 1 d . . . . .
H34 H 0.2603 0.0695 0.0866 0.027 Uiso 1 1 calc R . . . .
C35 C 0.6621(2) 0.23077(15) 0.14201(14) 0.0180(5) Uani 1 1 d . . . . .
C36 C 0.6045(2) 0.24758(17) 0.08599(15) 0.0214(5) Uani 1 1 d . . . . .
H36 H 0.5347 0.2298 0.0812 0.026 Uiso 1 1 calc R . . . .
C37 C 0.6496(2) 0.29035(18) 0.03730(15) 0.0248(5) Uani 1 1 d . . . . .
H37 H 0.6104 0.3013 0.0003 0.030 Uiso 1 1 calc R . . . .
C38 C 0.7541(2) 0.31666(17) 0.04434(15) 0.0245(5) Uani 1 1 d . . . . .
H38 H 0.7852 0.3459 0.0124 0.029 Uiso 1 1 calc R . . . .
C39 C 0.8117(2) 0.29909(17) 0.09905(16) 0.0236(5) Uani 1 1 d . . . . .
H39 H 0.8814 0.3161 0.1032 0.028 Uiso 1 1 calc R . . . .
C40 C 0.7667(2) 0.25634(16) 0.14779(15) 0.0207(5) Uani 1 1 d . . . . .
H40 H 0.8062 0.2448 0.1842 0.025 Uiso 1 1 calc R . . . .
C41 C 0.68780(19) 0.19989(16) 0.28725(15) 0.0191(5) Uani 1 1 d . . . . .
C42 C 0.6948(2) 0.26475(17) 0.34461(15) 0.0220(5) Uani 1 1 d . . . . .
H42 H 0.6538 0.2960 0.3391 0.026 Uiso 1 1 calc R . . . .
C43 C 0.7625(2) 0.28324(18) 0.41008(15) 0.0258(6) Uani 1 1 d . . . . .
H43 H 0.7666 0.3267 0.4480 0.031 Uiso 1 1 calc R . . . .
C44 C 0.8238(2) 0.23713(19) 0.41893(16) 0.0282(6) Uani 1 1 d . . . . .
H44 H 0.8688 0.2495 0.4628 0.034 Uiso 1 1 calc R . . . .
C45 C 0.8180(2) 0.17231(19) 0.36214(17) 0.0274(6) Uani 1 1 d . . . . .
H45 H 0.8594 0.1414 0.3679 0.033 Uiso 1 1 calc R . . . .
C46 C 0.7505(2) 0.15367(18) 0.29687(16) 0.0234(5) Uani 1 1 d . . . . .
H46 H 0.7467 0.1101 0.2592 0.028 Uiso 1 1 calc R . . . .
C47 C 0.57390(19) 0.06897(16) 0.16351(15) 0.0200(5) Uani 1 1 d . . . . .
C48 C 0.5900(2) 0.04247(17) 0.09317(16) 0.0238(5) Uani 1 1 d . . . . .
H48 H 0.6131 0.0802 0.0654 0.029 Uiso 1 1 calc R . . . .
C49 C 0.5712(2) -0.04052(19) 0.06480(17) 0.0290(6) Uani 1 1 d . . . . .
H49 H 0.5813 -0.0580 0.0178 0.035 Uiso 1 1 calc R . . . .
C50 C 0.5378(2) -0.09750(18) 0.10569(18) 0.0296(6) Uani 1 1 d . . . . .
H50 H 0.5263 -0.1528 0.0865 0.036 Uiso 1 1 calc R . . . .
C51 C 0.5217(2) -0.07146(18) 0.17542(18) 0.0289(6) Uani 1 1 d . . . . .
H51 H 0.4994 -0.1093 0.2033 0.035 Uiso 1 1 calc R . . . .
C52 C 0.5387(2) 0.01125(18) 0.20391(16) 0.0255(6) Uani 1 1 d . . . . .
H52 H 0.5265 0.0281 0.2504 0.031 Uiso 1 1 calc R . . . .
C53 C 0.0957(2) 0.26057(18) 0.10382(16) 0.0250(5) Uani 1 1 d . . . . .
C54 C 0.0217(2) 0.21567(19) 0.04166(16) 0.0277(6) Uani 1 1 d . . . . .
H54 H -0.0205 0.1630 0.0402 0.033 Uiso 1 1 calc R . . . .
C55 C 0.0114(3) 0.2500(2) -0.01823(19) 0.0392(8) Uani 1 1 d . . . . .
H55 H -0.0370 0.2196 -0.0599 0.047 Uiso 1 1 calc R . . . .
C56 C 0.0724(3) 0.3286(3) -0.0160(2) 0.0501(10) Uani 1 1 d . . . . .
H56 H 0.0652 0.3509 -0.0562 0.060 Uiso 1 1 calc R . . . .
C57 C 0.1450(3) 0.3747(3) 0.0464(2) 0.0513(11) Uani 1 1 d . . . . .
H57 H 0.1848 0.4284 0.0484 0.062 Uiso 1 1 calc R . . . .
C58 C 0.1576(3) 0.3403(2) 0.1053(2) 0.0378(8) Uani 1 1 d . . . . .
H58 H 0.2075 0.3704 0.1462 0.045 Uiso 1 1 calc R . . . .
C59 C 0.0141(2) 0.11951(16) 0.15890(15) 0.0202(5) Uani 1 1 d . . . . .
C60 C -0.0808(2) 0.10631(17) 0.17770(15) 0.0216(5) Uani 1 1 d . . . . .
H60 H -0.0946 0.1493 0.2056 0.026 Uiso 1 1 calc R . . . .
C61 C -0.1548(2) 0.02855(18) 0.15455(16) 0.0251(5) Uani 1 1 d . . . . .
H61 H -0.2179 0.0198 0.1672 0.030 Uiso 1 1 calc R . . . .
C62 C -0.1346(2) -0.03571(18) 0.11282(16) 0.0276(6) Uani 1 1 d . . . . .
H62 H -0.1841 -0.0875 0.0976 0.033 Uiso 1 1 calc R . . . .
C63 C -0.0406(2) -0.02287(18) 0.09371(17) 0.0288(6) Uani 1 1 d . . . . .
H63 H -0.0273 -0.0659 0.0653 0.035 Uiso 1 1 calc R . . . .
C64 C 0.0333(2) 0.05411(18) 0.11702(16) 0.0256(6) Uani 1 1 d . . . . .
H64 H 0.0965 0.0623 0.1046 0.031 Uiso 1 1 calc R . . . .
C65 C 0.0753(2) 0.28147(16) 0.25491(16) 0.0224(5) Uani 1 1 d . . . . .
C66 C 0.0263(2) 0.33603(19) 0.24035(18) 0.0297(6) Uani 1 1 d . . . . .
H66 H 0.0140 0.3428 0.1930 0.036 Uiso 1 1 calc R . . . .
C67 C -0.0039(2) 0.3802(2) 0.2967(2) 0.0343(7) Uani 1 1 d . . . . .
H67 H -0.0368 0.4160 0.2866 0.041 Uiso 1 1 calc R . . . .
C68 C 0.0145(2) 0.37124(19) 0.36699(19) 0.0319(7) Uani 1 1 d . . . . .
H68 H -0.0061 0.4008 0.4043 0.038 Uiso 1 1 calc R . . . .
C69 C 0.0638(2) 0.31790(18) 0.38232(17) 0.0285(6) Uani 1 1 d . . . . .
H69 H 0.0764 0.3120 0.4299 0.034 Uiso 1 1 calc R . . . .
C70 C 0.0943(2) 0.27334(17) 0.32657(16) 0.0239(5) Uani 1 1 d . . . . .
H70 H 0.1276 0.2380 0.3371 0.029 Uiso 1 1 calc R . . . .
Cl1 Cl 0.86561(8) 0.51326(7) 0.43180(6) 0.0563(3) Uani 1 1 d D . . . .
Cl2 Cl 0.65027(6) 0.44432(5) 0.43875(4) 0.03736(17) Uani 1 1 d D . . . .
C73 C 0.7675(3) 0.5236(2) 0.4732(3) 0.0536(11) Uani 1 1 d D . . . .
H73A H 0.7594 0.5750 0.4684 0.064 Uiso 1 1 calc R . . . .
H73B H 0.7859 0.5273 0.5250 0.064 Uiso 1 1 calc R . . . .
Cl3 Cl 0.22984(9) 0.18528(6) -0.23137(5) 0.0513(2) Uani 1 1 d . . . . .
Cl4 Cl 0.25140(9) 0.04208(6) -0.32365(5) 0.0531(2) Uani 1 1 d . . . . .
C74 C 0.3008(3) 0.1500(2) -0.2917(2) 0.0437(8) Uani 1 1 d . . . . .
H74A H 0.3702 0.1665 -0.2667 0.052 Uiso 1 1 calc R . . . .
H74B H 0.3002 0.1751 -0.3331 0.052 Uiso 1 1 calc R . . . .
Cl5A Cl 0.2793(4) -0.2663(3) 0.4040(3) 0.1386(16) Uani 0.74 1 d . U P A 1
Cl6A Cl 0.3988(2) -0.13286(13) 0.34516(11) 0.0753(5) Uani 0.74 1 d . U P A 1
C75A C 0.2974(8) -0.2247(6) 0.3265(5) 0.087(2) Uani 0.74 1 d . U P A 1
H75A H 0.3083 -0.2644 0.2885 0.104 Uiso 0.74 1 calc R . P A 1
H75B H 0.2365 -0.2154 0.3078 0.104 Uiso 0.74 1 calc R . P A 1
Cl5B Cl 0.2952(9) -0.2865(6) 0.3885(6) 0.0833(17) Uani 0.26 1 d D U P B 2
Cl6B Cl 0.3417(8) -0.1365(5) 0.3619(5) 0.1004(18) Uani 0.26 1 d D U P B 2
C75B C 0.368(2) -0.2013(14) 0.3345(14) 0.085(3) Uani 0.26 1 d D U P B 2
H75C H 0.4408 -0.1881 0.3456 0.102 Uiso 0.26 1 calc R . P B 2
H75D H 0.3449 -0.2205 0.2819 0.102 Uiso 0.26 1 calc R . P B 2
Cl7 Cl -0.02993(19) 0.50883(13) 0.14676(15) 0.1199(7) Uani 1 1 d D U . . .
Cl8A Cl 0.0149(5) 0.6391(5) 0.2782(4) 0.216(3) Uani 0.68 1 d D U P C 1
C76A C 0.0588(14) 0.5946(12) 0.2006(10) 0.176(5) Uani 0.68 1 d D U P C 1
H76A H 0.0795 0.6347 0.1717 0.212 Uiso 0.68 1 calc R . P C 1
H76B H 0.1174 0.5815 0.2181 0.212 Uiso 0.68 1 calc R . P C 1
Cl8B Cl 0.0105(15) 0.6681(6) 0.2299(8) 0.247(9) Uani 0.32 1 d . U P C 2
C76B C 0.077(4) 0.581(3) 0.237(3) 0.176(5) Uani 0.32 1 d . U P C 2
H76C H 0.1455 0.5968 0.2279 0.212 Uiso 0.32 1 calc R . P C 2
H76D H 0.0716 0.5606 0.2804 0.212 Uiso 0.32 1 calc R . P C 2
S1 S 0.22393(5) 0.21590(4) 0.50127(4) 0.02342(13) Uani 1 1 d . . . . .
F1 F 0.09930(17) 0.19064(17) 0.59288(13) 0.0522(6) Uani 1 1 d . . . . .
F2 F 0.08828(18) 0.08159(14) 0.51459(15) 0.0516(6) Uani 1 1 d . . . . .
F3 F 0.02580(15) 0.16777(16) 0.48094(14) 0.0496(5) Uani 1 1 d . . . . .
O1 O 0.21521(17) 0.17792(14) 0.42548(12) 0.0312(5) Uani 1 1 d . . . . .
O2 O 0.22578(18) 0.29947(13) 0.51508(13) 0.0323(5) Uani 1 1 d . . . . .
O3 O 0.29597(16) 0.20129(14) 0.55261(12) 0.0298(4) Uani 1 1 d . . . . .
C71 C 0.1029(2) 0.1609(2) 0.52341(19) 0.0341(7) Uani 1 1 d . . . . .
S2A S 0.31816(13) 0.61685(10) 0.14527(10) 0.0333(5) Uani 0.643(6) 1 d D U P D 1
F4A F 0.4722(4) 0.7025(3) 0.2543(3) 0.0567(12) Uani 0.643(6) 1 d . U P D 1
F5A F 0.5033(5) 0.6128(4) 0.1687(4) 0.0517(14) Uani 0.643(6) 1 d . U P D 1
F6A F 0.4927(5) 0.7273(3) 0.1477(3) 0.0454(11) Uani 0.643(6) 1 d . U P D 1
O4A O 0.3206(14) 0.5811(12) 0.0688(10) 0.0604(12) Uani 0.643(6) 1 d . U P D 1
O5A O 0.2874(9) 0.5590(6) 0.1898(5) 0.0604(12) Uani 0.643(6) 1 d . U P D 1
O6A O 0.2810(9) 0.6853(5) 0.1580(5) 0.0604(12) Uani 0.643(6) 1 d . U P D 1
C72A C 0.4561(5) 0.6647(5) 0.1876(4) 0.0134(11) Uani 0.643(6) 1 d D U P D 1
S2B S 0.4447(7) 0.6590(6) 0.1775(5) 0.095(3) Uani 0.357(6) 1 d D U P D 2
F4B F 0.3062(14) 0.5837(12) 0.0715(12) 0.045(3) Uani 0.357(6) 1 d . U P D 2
F5B F 0.2785(15) 0.5440(10) 0.1687(7) 0.086(4) Uani 0.357(6) 1 d . U P D 2
F6B F 0.2659(13) 0.6622(9) 0.1554(11) 0.086(4) Uani 0.357(6) 1 d . U P D 2
O4B O 0.4843(16) 0.7281(12) 0.1655(9) 0.0604(12) Uani 0.357(6) 1 d D U P D 2
O5B O 0.4906(18) 0.6057(12) 0.1814(11) 0.0604(12) Uani 0.357(6) 1 d D U P D 2
O6B O 0.4437(11) 0.6830(8) 0.2622(8) 0.0604(12) Uani 0.357(6) 1 d D U P D 2
C72B C 0.3014(14) 0.5908(16) 0.1454(12) 0.071(4) Uani 0.357(6) 1 d D U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Pd2 2.5840(2) . ?
Pd1 P1 2.3161(6) . ?
Pd1 P2 2.3146(6) . ?
Pd1 P4 2.2988(6) . ?
Pd2 P1 2.3183(6) . ?
Pd2 P2 2.3183(6) . ?
Pd2 P3 2.3011(6) . ?
P1 C1 1.840(3) . ?
P1 C12 1.813(3) . ?
P2 C18 1.834(3) . ?
P2 C29 1.814(3) . ?
P3 C35 1.827(3) . ?
P3 C41 1.825(3) . ?
P3 C47 1.829(3) . ?
P4 C53 1.824(3) . ?
P4 C59 1.831(3) . ?
P4 C65 1.827(3) . ?
N1 C1 1.354(3) . ?
N1 C2 1.488(3) . ?
N1 C5 1.387(3) . ?
N2 C1 1.350(3) . ?
N2 C7 1.387(3) . ?
N2 C9 1.487(3) . ?
N3 C18 1.348(3) . ?
N3 C19 1.490(3) . ?
N3 C22 1.379(3) . ?
N4 C18 1.355(3) . ?
N4 C24 1.387(4) . ?
N4 C26 1.489(4) . ?
C2 H2 0.9800 . ?
C2 C3 1.517(4) . ?
C2 C4 1.526(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.490(4) . ?
C5 C7 1.367(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.489(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9800 . ?
C9 C10 1.520(4) . ?
C9 C11 1.524(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.402(4) . ?
C12 C17 1.396(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(4) . ?
C17 H17 0.9300 . ?
C19 H19 0.9800 . ?
C19 C20 1.525(4) . ?
C19 C21 1.522(4) . ?
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 C23 1.491(4) . ?
C22 C24 1.362(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.494(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.532(4) . ?
C26 C28 1.522(4) . ?
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 C30 1.398(4) . ?
C29 C34 1.403(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.392(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.392(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.396(4) . ?
C35 C40 1.396(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.390(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.393(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.390(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.393(4) . ?
C41 C46 1.403(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.393(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.391(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.388(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.398(4) . ?
C47 C52 1.393(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.392(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.385(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.386(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.392(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.398(4) . ?
C53 C58 1.401(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.397(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.377(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.396(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.387(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.397(4) . ?
C59 C64 1.395(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.395(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.385(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.387(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.385(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.402(4) . ?
C65 C70 1.395(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.393(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.374(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.391(5) . ?
C69 H69 0.9300 . ?
C69 C70 1.392(4) . ?
C70 H70 0.9300 . ?
Cl1 C73 1.721(4) . ?
Cl2 C73 1.761(4) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
Cl3 C74 1.766(4) . ?
Cl4 C74 1.767(4) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
Cl5A C75A 1.772(11) . ?
Cl6A C75A 1.742(11) . ?
C75A H75A 0.9700 . ?
C75A H75B 0.9700 . ?
Cl5B C75B 2.06(3) . ?
Cl6B C75B 1.35(2) . ?
C75B H75C 0.9700 . ?
C75B H75D 0.9700 . ?
Cl7 C76A 1.686(15) . ?
Cl7 C76B 2.05(5) . ?
Cl8A C76A 1.806(16) . ?
C76A H76A 0.9700 . ?
C76A H76B 0.9700 . ?
Cl8B C76B 2.05(5) . ?
C76B H76C 0.9700 . ?
C76B H76D 0.9700 . ?
S1 O1 1.440(2) . ?
S1 O2 1.442(2) . ?
S1 O3 1.444(2) . ?
S1 C71 1.832(3) . ?
F1 C71 1.336(4) . ?
F2 C71 1.326(4) . ?
F3 C71 1.332(4) . ?
S2A O4A 1.477(18) . ?
S2A O5A 1.442(10) . ?
S2A O6A 1.458(10) . ?
S2A C72A 1.881(7) . ?
F4A C72A 1.272(8) . ?
F5A C72A 1.319(10) . ?
F6A C72A 1.452(8) . ?
S2B O4B 1.25(2) . ?
S2B O5B 1.31(2) . ?
S2B O6B 1.583(17) . ?
S2B C72B 1.966(17) . ?
F4B C72B 1.39(3) . ?
F5B C72B 0.99(3) . ?
F6B C72B 1.49(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
P1 Pd1 Pd2 56.153(16) . . ?
P2 Pd1 Pd2 56.168(16) . . ?
P2 Pd1 P1 112.22(2) . . ?
P4 Pd1 Pd2 166.787(19) . . ?
P4 Pd1 P1 119.30(2) . . ?
P4 Pd1 P2 125.61(2) . . ?
P1 Pd2 Pd1 56.070(16) . . ?
P2 Pd2 Pd1 56.030(16) . . ?
P2 Pd2 P1 112.00(2) . . ?
P3 Pd2 Pd1 166.977(18) . . ?
P3 Pd2 P1 125.95(2) . . ?
P3 Pd2 P2 119.27(2) . . ?
Pd1 P1 Pd2 67.777(17) . . ?
C1 P1 Pd1 127.94(9) . . ?
C1 P1 Pd2 122.31(8) . . ?
C12 P1 Pd1 113.48(9) . . ?
C12 P1 Pd2 123.22(9) . . ?
C12 P1 C1 101.37(12) . . ?
Pd1 P2 Pd2 67.802(17) . . ?
C18 P2 Pd1 125.79(8) . . ?
C18 P2 Pd2 128.34(9) . . ?
C29 P2 Pd1 121.25(9) . . ?
C29 P2 Pd2 110.48(9) . . ?
C29 P2 C18 101.59(12) . . ?
C35 P3 Pd2 114.00(9) . . ?
C35 P3 C47 103.26(12) . . ?
C41 P3 Pd2 113.89(9) . . ?
C41 P3 C35 105.46(12) . . ?
C41 P3 C47 103.07(12) . . ?
C47 P3 Pd2 115.82(9) . . ?
C53 P4 Pd1 115.64(9) . . ?
C53 P4 C59 102.21(13) . . ?
C53 P4 C65 104.06(13) . . ?
C59 P4 Pd1 115.21(9) . . ?
C65 P4 Pd1 113.69(9) . . ?
C65 P4 C59 104.55(12) . . ?
C1 N1 C2 123.6(2) . . ?
C1 N1 C5 109.1(2) . . ?
C5 N1 C2 127.1(2) . . ?
C1 N2 C7 109.4(2) . . ?
C1 N2 C9 123.5(2) . . ?
C7 N2 C9 127.0(2) . . ?
C18 N3 C19 124.1(2) . . ?
C18 N3 C22 109.5(2) . . ?
C22 N3 C19 126.4(2) . . ?
C18 N4 C24 108.9(2) . . ?
C18 N4 C26 123.6(2) . . ?
C24 N4 C26 127.1(2) . . ?
N1 C1 P1 125.76(19) . . ?
N2 C1 P1 126.71(19) . . ?
N2 C1 N1 107.4(2) . . ?
N1 C2 H2 106.8 . . ?
N1 C2 C3 110.7(2) . . ?
N1 C2 C4 112.5(2) . . ?
C3 C2 H2 106.8 . . ?
C3 C2 C4 112.8(2) . . ?
C4 C2 H2 106.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
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 . . ?
N1 C5 C6 125.0(2) . . ?
C7 C5 N1 107.1(2) . . ?
C7 C5 C6 127.8(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 125.3(2) . . ?
C5 C7 N2 106.9(2) . . ?
C5 C7 C8 127.7(2) . . ?
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 . . ?
N2 C9 H9 106.6 . . ?
N2 C9 C10 109.7(2) . . ?
N2 C9 C11 113.1(2) . . ?
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 . . ?
C13 C12 P1 117.1(2) . . ?
C17 C12 P1 124.0(2) . . ?
C17 C12 C13 118.7(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
N3 C18 P2 126.58(19) . . ?
N3 C18 N4 107.3(2) . . ?
N4 C18 P2 126.0(2) . . ?
N3 C19 H19 106.6 . . ?
N3 C19 C20 112.1(2) . . ?
N3 C19 C21 110.5(2) . . ?
C20 C19 H19 106.6 . . ?
C21 C19 H19 106.6 . . ?
C21 C19 C20 114.0(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 125.5(3) . . ?
C24 C22 N3 107.1(2) . . ?
C24 C22 C23 127.4(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C25 125.0(3) . . ?
C22 C24 N4 107.2(2) . . ?
C22 C24 C25 127.8(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26 106.9 . . ?
N4 C26 C27 112.0(3) . . ?
N4 C26 C28 110.8(2) . . ?
C27 C26 H26 106.9 . . ?
C28 C26 H26 106.9 . . ?
C28 C26 C27 112.9(2) . . ?
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 . . ?
C30 C29 P2 124.4(2) . . ?
C30 C29 C34 118.6(3) . . ?
C34 C29 P2 116.8(2) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C36 C35 P3 117.1(2) . . ?
C36 C35 C40 118.8(2) . . ?
C40 C35 P3 124.1(2) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.2(3) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.4(3) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.9(3) . . ?
C40 C39 H39 119.6 . . ?
C35 C40 H40 120.1 . . ?
C39 C40 C35 119.9(3) . . ?
C39 C40 H40 120.1 . . ?
C42 C41 P3 118.5(2) . . ?
C42 C41 C46 118.6(3) . . ?
C46 C41 P3 122.9(2) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.9(3) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C48 C47 P3 122.6(2) . . ?
C52 C47 P3 118.4(2) . . ?
C52 C47 C48 119.0(3) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.8(3) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.9(3) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.4(3) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.2(3) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 H52 119.7 . . ?
C51 C52 C47 120.6(3) . . ?
C51 C52 H52 119.7 . . ?
C54 C53 P4 122.7(2) . . ?
C54 C53 C58 119.1(3) . . ?
C58 C53 P4 118.2(2) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(3) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.4(3) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.2(3) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.7(3) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 H58 119.7 . . ?
C57 C58 C53 120.6(3) . . ?
C57 C58 H58 119.7 . . ?
C60 C59 P4 123.4(2) . . ?
C64 C59 P4 117.5(2) . . ?
C64 C59 C60 119.1(3) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 119.9(3) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.3(3) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.1(3) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 C62 119.9(3) . . ?
C64 C63 H63 120.1 . . ?
C59 C64 H64 119.6 . . ?
C63 C64 C59 120.8(3) . . ?
C63 C64 H64 119.6 . . ?
C66 C65 P4 122.8(2) . . ?
C70 C65 P4 118.2(2) . . ?
C70 C65 C66 118.9(3) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.1(3) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.5(3) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 119.9(3) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.1(3) . . ?
C70 C69 H69 119.9 . . ?
C65 C70 H70 119.8 . . ?
C69 C70 C65 120.3(3) . . ?
C69 C70 H70 119.8 . . ?
Cl1 C73 Cl2 115.7(2) . . ?
Cl1 C73 H73A 108.3 . . ?
Cl1 C73 H73B 108.3 . . ?
Cl2 C73 H73A 108.3 . . ?
Cl2 C73 H73B 108.3 . . ?
H73A C73 H73B 107.4 . . ?
Cl3 C74 Cl4 111.4(2) . . ?
Cl3 C74 H74A 109.4 . . ?
Cl3 C74 H74B 109.4 . . ?
Cl4 C74 H74A 109.4 . . ?
Cl4 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
Cl5A C75A H75A 108.9 . . ?
Cl5A C75A H75B 108.9 . . ?
Cl6A C75A Cl5A 113.3(5) . . ?
Cl6A C75A H75A 108.9 . . ?
Cl6A C75A H75B 108.9 . . ?
H75A C75A H75B 107.7 . . ?
Cl5B C75B H75C 111.4 . . ?
Cl5B C75B H75D 111.4 . . ?
Cl6B C75B Cl5B 101.7(15) . . ?
Cl6B C75B H75C 111.4 . . ?
Cl6B C75B H75D 111.4 . . ?
H75C C75B H75D 109.3 . . ?
Cl7 C76A Cl8A 112.7(10) . . ?
Cl7 C76A H76A 109.0 . . ?
Cl7 C76A H76B 109.0 . . ?
Cl8A C76A H76A 109.0 . . ?
Cl8A C76A H76B 109.0 . . ?
H76A C76A H76B 107.8 . . ?
Cl7 C76B Cl8B 86.2(19) . . ?
Cl7 C76B H76C 114.3 . . ?
Cl7 C76B H76D 114.3 . . ?
Cl8B C76B H76C 114.3 . . ?
Cl8B C76B H76D 114.3 . . ?
H76C C76B H76D 111.4 . . ?
O1 S1 O2 114.76(14) . . ?
O1 S1 O3 115.72(14) . . ?
O1 S1 C71 103.91(15) . . ?
O2 S1 O3 114.49(14) . . ?
O2 S1 C71 102.68(15) . . ?
O3 S1 C71 102.82(15) . . ?
F1 C71 S1 110.8(2) . . ?
F2 C71 S1 111.3(2) . . ?
F2 C71 F1 107.8(3) . . ?
F2 C71 F3 107.5(3) . . ?
F3 C71 S1 111.6(2) . . ?
F3 C71 F1 107.7(3) . . ?
O4A S2A C72A 102.2(8) . . ?
O5A S2A O4A 115.7(9) . . ?
O5A S2A O6A 114.9(6) . . ?
O5A S2A C72A 99.3(5) . . ?
O6A S2A O4A 117.3(8) . . ?
O6A S2A C72A 103.7(5) . . ?
F4A C72A S2A 113.1(4) . . ?
F4A C72A F5A 119.0(7) . . ?
F4A C72A F6A 106.1(6) . . ?
F5A C72A S2A 110.1(6) . . ?
F5A C72A F6A 103.6(5) . . ?
F6A C72A S2A 103.0(5) . . ?
O4B S2B O5B 124.5(16) . . ?
O4B S2B O6B 101.1(10) . . ?
O4B S2B C72B 125.2(14) . . ?
O5B S2B O6B 96.3(10) . . ?
O5B S2B C72B 103.9(14) . . ?
O6B S2B C72B 97.3(10) . . ?
F4B C72B S2B 93.0(14) . . ?
F4B C72B F6B 97.1(18) . . ?
F5B C72B S2B 115(2) . . ?
F5B C72B F4B 125(2) . . ?
F5B C72B F6B 124(2) . . ?
F6B C72B S2B 94.0(13) . . ?

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
Pd1 P1 C1 N1 164.27(18) . . . . ?
Pd1 P1 C1 N2 -11.5(3) . . . . ?
Pd1 P1 C12 C13 -51.6(2) . . . . ?
Pd1 P1 C12 C17 124.6(3) . . . . ?
Pd1 P2 C18 N3 -92.7(2) . . . . ?
Pd1 P2 C18 N4 84.2(2) . . . . ?
Pd1 P2 C29 C30 -167.8(2) . . . . ?
Pd1 P2 C29 C34 17.9(2) . . . . ?
Pd1 P4 C53 C54 122.9(2) . . . . ?
Pd1 P4 C53 C58 -57.4(3) . . . . ?
Pd1 P4 C59 C60 140.9(2) . . . . ?
Pd1 P4 C59 C64 -41.1(2) . . . . ?
Pd1 P4 C65 C66 136.0(2) . . . . ?
Pd1 P4 C65 C70 -44.3(2) . . . . ?
Pd2 P1 C1 N1 78.5(2) . . . . ?
Pd2 P1 C1 N2 -97.3(2) . . . . ?
Pd2 P1 C12 C13 26.4(3) . . . . ?
Pd2 P1 C12 C17 -157.4(2) . . . . ?
Pd2 P2 C18 N3 -4.0(3) . . . . ?
Pd2 P2 C18 N4 172.87(18) . . . . ?
Pd2 P2 C29 C30 116.4(2) . . . . ?
Pd2 P2 C29 C34 -57.9(2) . . . . ?
Pd2 P3 C35 C36 -32.6(2) . . . . ?
Pd2 P3 C35 C40 146.9(2) . . . . ?
Pd2 P3 C41 C42 -30.6(2) . . . . ?
Pd2 P3 C41 C46 147.2(2) . . . . ?
Pd2 P3 C47 C48 113.2(2) . . . . ?
Pd2 P3 C47 C52 -65.3(2) . . . . ?
P1 C12 C13 C14 178.0(2) . . . . ?
P1 C12 C17 C16 -177.5(3) . . . . ?
P2 C29 C30 C31 -175.1(2) . . . . ?
P2 C29 C34 C33 176.2(2) . . . . ?
P3 C35 C36 C37 178.3(2) . . . . ?
P3 C35 C40 C39 -178.3(2) . . . . ?
P3 C41 C42 C43 177.9(2) . . . . ?
P3 C41 C46 C45 -177.9(2) . . . . ?
P3 C47 C48 C49 -178.8(2) . . . . ?
P3 C47 C52 C51 179.9(2) . . . . ?
P4 C53 C54 C55 -179.3(3) . . . . ?
P4 C53 C58 C57 -179.0(3) . . . . ?
P4 C59 C60 C61 177.9(2) . . . . ?
P4 C59 C64 C63 -177.6(2) . . . . ?
P4 C65 C66 C67 178.7(2) . . . . ?
P4 C65 C70 C69 -178.8(2) . . . . ?
N1 C5 C7 N2 -1.0(3) . . . . ?
N1 C5 C7 C8 178.9(3) . . . . ?
N3 C22 C24 N4 -1.2(3) . . . . ?
N3 C22 C24 C25 176.7(3) . . . . ?
C1 P1 C12 C13 168.0(2) . . . . ?
C1 P1 C12 C17 -15.9(3) . . . . ?
C1 N1 C2 C3 -108.9(3) . . . . ?
C1 N1 C2 C4 123.9(3) . . . . ?
C1 N1 C5 C6 -176.3(3) . . . . ?
C1 N1 C5 C7 0.9(3) . . . . ?
C1 N2 C7 C5 0.7(3) . . . . ?
C1 N2 C7 C8 -179.2(3) . . . . ?
C1 N2 C9 C10 98.0(3) . . . . ?
C1 N2 C9 C11 -133.7(3) . . . . ?
C2 N1 C1 P1 -2.1(4) . . . . ?
C2 N1 C1 N2 174.4(2) . . . . ?
C2 N1 C5 C6 9.0(4) . . . . ?
C2 N1 C5 C7 -173.7(2) . . . . ?
C5 N1 C1 P1 -177.01(19) . . . . ?
C5 N1 C1 N2 -0.5(3) . . . . ?
C5 N1 C2 C3 65.1(3) . . . . ?
C5 N1 C2 C4 -62.1(4) . . . . ?
C6 C5 C7 N2 176.2(3) . . . . ?
C6 C5 C7 C8 -3.9(5) . . . . ?
C7 N2 C1 P1 176.34(19) . . . . ?
C7 N2 C1 N1 -0.1(3) . . . . ?
C7 N2 C9 C10 -77.1(3) . . . . ?
C7 N2 C9 C11 51.2(3) . . . . ?
C9 N2 C1 P1 0.5(4) . . . . ?
C9 N2 C1 N1 -176.0(2) . . . . ?
C9 N2 C7 C5 176.4(2) . . . . ?
C9 N2 C7 C8 -3.5(4) . . . . ?
C12 P1 C1 N1 -63.5(2) . . . . ?
C12 P1 C1 N2 120.7(2) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C13 C12 C17 C16 -1.4(5) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C15 C16 C17 C12 0.1(6) . . . . ?
C17 C12 C13 C14 1.7(4) . . . . ?
C18 P2 C29 C30 -22.4(3) . . . . ?
C18 P2 C29 C34 163.2(2) . . . . ?
C18 N3 C19 C20 -127.4(3) . . . . ?
C18 N3 C19 C21 104.3(3) . . . . ?
C18 N3 C22 C23 -179.6(3) . . . . ?
C18 N3 C22 C24 1.1(3) . . . . ?
C18 N4 C24 C22 1.0(3) . . . . ?
C18 N4 C24 C25 -177.0(3) . . . . ?
C18 N4 C26 C27 125.7(3) . . . . ?
C18 N4 C26 C28 -107.1(3) . . . . ?
C19 N3 C18 P2 -1.8(4) . . . . ?
C19 N3 C18 N4 -179.1(2) . . . . ?
C19 N3 C22 C23 -1.0(4) . . . . ?
C19 N3 C22 C24 179.7(2) . . . . ?
C22 N3 C18 P2 176.9(2) . . . . ?
C22 N3 C18 N4 -0.5(3) . . . . ?
C22 N3 C19 C20 54.1(3) . . . . ?
C22 N3 C19 C21 -74.1(3) . . . . ?
C23 C22 C24 N4 179.4(3) . . . . ?
C23 C22 C24 C25 -2.6(5) . . . . ?
C24 N4 C18 P2 -177.7(2) . . . . ?
C24 N4 C18 N3 -0.3(3) . . . . ?
C24 N4 C26 C27 -63.0(4) . . . . ?
C24 N4 C26 C28 64.2(4) . . . . ?
C26 N4 C18 P2 -5.0(4) . . . . ?
C26 N4 C18 N3 172.4(2) . . . . ?
C26 N4 C24 C22 -171.4(3) . . . . ?
C26 N4 C24 C25 10.6(5) . . . . ?
C29 P2 C18 N3 124.1(2) . . . . ?
C29 P2 C18 N4 -59.0(2) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
C30 C29 C34 C33 1.5(4) . . . . ?
C30 C31 C32 C33 0.1(5) . . . . ?
C31 C32 C33 C34 0.6(5) . . . . ?
C32 C33 C34 C29 -1.4(4) . . . . ?
C34 C29 C30 C31 -0.8(4) . . . . ?
C35 P3 C41 C42 95.1(2) . . . . ?
C35 P3 C41 C46 -87.1(2) . . . . ?
C35 P3 C47 C48 -12.2(3) . . . . ?
C35 P3 C47 C52 169.3(2) . . . . ?
C35 C36 C37 C38 0.2(4) . . . . ?
C36 C35 C40 C39 1.2(4) . . . . ?
C36 C37 C38 C39 0.8(4) . . . . ?
C37 C38 C39 C40 -0.8(4) . . . . ?
C38 C39 C40 C35 -0.2(4) . . . . ?
C40 C35 C36 C37 -1.2(4) . . . . ?
C41 P3 C35 C36 -158.2(2) . . . . ?
C41 P3 C35 C40 21.3(3) . . . . ?
C41 P3 C47 C48 -121.8(2) . . . . ?
C41 P3 C47 C52 59.7(2) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C42 C41 C46 C45 -0.1(4) . . . . ?
C42 C43 C44 C45 0.3(4) . . . . ?
C43 C44 C45 C46 -0.4(5) . . . . ?
C44 C45 C46 C41 0.3(4) . . . . ?
C46 C41 C42 C43 0.0(4) . . . . ?
C47 P3 C35 C36 93.9(2) . . . . ?
C47 P3 C35 C40 -86.6(2) . . . . ?
C47 P3 C41 C42 -156.9(2) . . . . ?
C47 P3 C41 C46 20.9(3) . . . . ?
C47 C48 C49 C50 -0.7(4) . . . . ?
C48 C47 C52 C51 1.3(4) . . . . ?
C48 C49 C50 C51 0.8(5) . . . . ?
C49 C50 C51 C52 0.2(5) . . . . ?
C50 C51 C52 C47 -1.2(5) . . . . ?
C52 C47 C48 C49 -0.3(4) . . . . ?
C53 P4 C59 C60 -92.8(2) . . . . ?
C53 P4 C59 C64 85.2(2) . . . . ?
C53 P4 C65 C66 9.3(3) . . . . ?
C53 P4 C65 C70 -171.0(2) . . . . ?
C53 C54 C55 C56 -1.2(6) . . . . ?
C54 C53 C58 C57 0.7(6) . . . . ?
C54 C55 C56 C57 -0.2(7) . . . . ?
C55 C56 C57 C58 1.9(7) . . . . ?
C56 C57 C58 C53 -2.2(7) . . . . ?
C58 C53 C54 C55 1.0(5) . . . . ?
C59 P4 C53 C54 -3.1(3) . . . . ?
C59 P4 C53 C58 176.6(3) . . . . ?
C59 P4 C65 C66 -97.6(3) . . . . ?
C59 P4 C65 C70 82.2(2) . . . . ?
C59 C60 C61 C62 -0.1(4) . . . . ?
C60 C59 C64 C63 0.5(4) . . . . ?
C60 C61 C62 C63 -0.2(5) . . . . ?
C61 C62 C63 C64 0.6(5) . . . . ?
C62 C63 C64 C59 -0.8(5) . . . . ?
C64 C59 C60 C61 0.0(4) . . . . ?
C65 P4 C53 C54 -111.7(3) . . . . ?
C65 P4 C53 C58 68.0(3) . . . . ?
C65 P4 C59 C60 15.4(3) . . . . ?
C65 P4 C59 C64 -166.6(2) . . . . ?
C65 C66 C67 C68 0.5(5) . . . . ?
C66 C65 C70 C69 0.9(4) . . . . ?
C66 C67 C68 C69 0.1(5) . . . . ?
C67 C68 C69 C70 -0.2(5) . . . . ?
C68 C69 C70 C65 -0.3(4) . . . . ?
C70 C65 C66 C67 -1.0(4) . . . . ?
O1 S1 C71 F1 -179.2(2) . . . . ?
O1 S1 C71 F2 60.9(3) . . . . ?
O1 S1 C71 F3 -59.2(3) . . . . ?
O2 S1 C71 F1 -59.3(3) . . . . ?
O2 S1 C71 F2 -179.3(2) . . . . ?
O2 S1 C71 F3 60.7(3) . . . . ?
O3 S1 C71 F1 59.8(3) . . . . ?
O3 S1 C71 F2 -60.1(3) . . . . ?
O3 S1 C71 F3 179.8(2) . . . . ?
O4A S2A C72A F4A 177.6(9) . . . . ?
O4A S2A C72A F5A -46.4(9) . . . . ?
O4A S2A C72A F6A 63.5(9) . . . . ?
O5A S2A C72A F4A -63.4(7) . . . . ?
O5A S2A C72A F5A 72.5(6) . . . . ?
O5A S2A C72A F6A -177.5(5) . . . . ?
O6A S2A C72A F4A 55.2(7) . . . . ?
O6A S2A C72A F5A -168.8(6) . . . . ?
O6A S2A C72A F6A -58.8(6) . . . . ?

_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 1.836
_oxdiff_exptl_absorpt_empirical_full_min 0.833
####################################################################### 
# 
# 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_jjw1330
_database_code_depnum_ccdc_archive 'CCDC 2524571'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2021-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C F3 O3 S, C34 H62 N4 P3'
_chemical_formula_sum            'C36 H64 Cl2 F3 N4 O3 P3 S'
_chemical_formula_weight         853.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H65Cl2F3N4O3P3S
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      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                   17.24000(10)
_cell_length_b                   14.58910(10)
_cell_length_c                   17.7842(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.1790(10)
_cell_angle_gamma                90
_cell_volume                     4447.03(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28702
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.5670
_cell_measurement_theta_min      3.0230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.679
_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            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0396
5 -4 0 0.0650
5 -1 1 0.0728
2 5 2 0.0819
-1 1 0 0.0909
-5 1 -1 0.0930
-3 1 5 0.0702
-5 -1 2 0.0828
2 -2 -5 0.0607
5 2 -1 0.0781
-2 -3 -5 0.0590
-2 5 -4 0.0684
-5 1 -4 0.0726
3 5 -1 0.0767
1 2 -5 0.0595
5 4 -1 0.0733
0 -5 4 0.0808
-2 -3 5 0.0774
2 -5 3 0.0706

_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.136
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 -0.9996 -0.9992 0.0705 -0.0783 0.0873
4.9949 -3.9953 0.0028 0.5811 -0.1477 -0.1405
4.9956 -0.9972 1.0011 0.3308 -0.0701 -0.3381
1.9995 4.9976 1.9973 -0.3222 0.0959 -0.4844
-0.9989 0.9989 -0.0007 -0.1342 0.0295 0.0171
-4.9956 0.9972 -1.0011 -0.3308 0.0701 0.3381
-2.9988 1.0003 4.9975 -0.1256 0.4821 0.0009
-4.9971 -1.0000 1.9990 -0.0926 0.3066 0.3520
1.9992 -1.9998 -4.9972 0.1712 -0.4520 0.1265
4.9971 1.9997 -0.9998 0.0221 -0.2284 -0.4393
-1.9981 -3.0003 -4.9974 0.0840 -0.3324 0.4705
-1.9957 4.9940 -4.0016 -0.6160 -0.2566 -0.0028
-4.9947 0.9961 -4.0002 -0.3891 -0.1657 0.4345
2.9996 4.9967 -1.0016 -0.3363 -0.1698 -0.4603
1.0013 1.9968 -4.9993 -0.2328 -0.4236 -0.0219
4.9978 3.9981 -1.0008 -0.1578 -0.2291 -0.5496
-0.0027 -4.9946 4.0013 0.5274 0.3162 0.1472
-2.0008 -2.9964 4.9997 0.2784 0.4537 0.1493
1.9960 -4.9944 3.0019 0.5966 0.1780 0.0349

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51699
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.806
_diffrn_reflns_theta_min         2.578
_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 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  12.00   0.50    3.00    --  -38.50  94.00 131.00  164
  2  ω     24.00  77.00   0.50    3.00    --   42.75 -94.00  20.00  106
  3  ω     71.00 107.00   0.50   12.00    --  111.00 -94.00  20.00   72
  4  ω    105.00 177.00   0.50   12.00    --  111.00  94.00 131.00  144
  5  ω   -110.00 -24.00   0.50    3.00    --  -38.50 -38.00 -30.00  172
  6  ω   -103.00 -14.00   0.50    3.00    --  -38.50 -57.00-120.00  178
  7  ω    -50.00  -6.00   0.50    3.00    --  -38.50 125.00  30.00   88
  8  ω     28.00  55.00   0.50    3.00    --   42.75-125.00-150.00   54
  9  ω     86.00 113.00   0.50    3.00    --   42.75  57.00 -90.00   54
 10  ω     16.00  48.00   0.50    3.00    --   42.75  57.00 -90.00   64
 11  ω     40.00  65.00   0.50   12.00    --  111.00-125.00  30.00   50
 12  ω     99.00 169.00   0.50   12.00    --  111.00 125.00-180.00  140
 13  ω     59.00 121.00   0.50   12.00    --  111.00 -30.00   0.00  124
 14  ω    101.00 146.00   0.50   12.00    --  111.00  30.00 -60.00   90
 15  ω     71.00 107.00   0.50   12.00    --  111.00 -94.00 -60.00   72
 16  ω     50.00  88.00   0.50   12.00    --  111.00 -94.00 150.00   76
 17  ω     40.00 112.00   0.50   12.00    --  111.00-125.00-180.00  144
 18  ω     83.00 109.00   0.50   12.00    --  111.00-125.00  30.00   52
 19  ω     42.00 138.00   0.50   12.00    --  111.00 -61.00-180.00  192
 20  ω    123.00 159.00   0.50   12.00    --  111.00  45.00-180.00   72
 21  ω     44.00  72.00   0.50   12.00    --  111.00 -61.00   0.00   56
 22  ω    126.00 171.00   0.50   12.00    --  111.00  77.00   0.00   90
 23  ω     82.00 109.00   0.50   12.00    --  111.00-112.00 -57.90   54
 24  ω     67.00 176.00   0.50   12.00    --  111.00  15.00  90.00  218
 25  ω     55.00 107.00   0.50   12.00    --  111.00 -94.00  90.00  104
 26  ω     30.00 105.00   0.50   12.00    --  111.00 -94.00   0.00  150
 27  ω     65.00 112.00   0.50   12.00    --  111.00-125.00 150.00   94
 28  ω     40.00  65.00   0.50   12.00    --  111.00 -94.00  60.00   50
 29  ω     80.00 105.00   0.50   12.00    --  111.00 -94.00  60.00   50
 30  ω    122.00 171.00   0.50   12.00    --  111.00  45.00 -60.00   98
 31  ω     49.00  95.00   0.50   12.00    --  111.00-125.00   0.00   92
 32  ω     92.00 135.00   0.50   12.00    --  111.00 -45.00  60.00   86
 33  ω     40.00  66.00   0.50   12.00    --  111.00-125.00 -60.00   52
 34  ω     83.00 110.00   0.50   12.00    --  111.00-125.00 -60.00   54
 35  ω     38.00 107.00   0.50   12.00    --  111.00 -94.00-180.00  138
 36  ω     54.00  81.00   0.50   12.00    --  111.00-133.00-107.64   54
 37  ω     83.00 118.00   0.50   12.00    --  111.00-133.00-107.64   70
 38  ω     70.00  95.00   0.50   12.00    --  111.00 -30.00 150.00   50
;
_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      0.0443396000
_diffrn_orient_matrix_UB_12      -0.0900083000
_diffrn_orient_matrix_UB_13      0.0194927000
_diffrn_orient_matrix_UB_21      -0.0298495000
_diffrn_orient_matrix_UB_22      -0.0003009000
_diffrn_orient_matrix_UB_23      0.0786264000
_diffrn_orient_matrix_UB_31      -0.0722572000
_diffrn_orient_matrix_UB_32      -0.0551791000
_diffrn_orient_matrix_UB_33      -0.0321335000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                8883
_reflns_number_total             9329
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9329
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.028
_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)+(0.0848P)²+3.7791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1442
_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
Cl1A \\sim Cl2A \\sim C35A \\sim Cl1B \\sim Cl2B \\sim C35B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
Cl1B \\sim Cl2B \\sim C35B: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.01 within 3A
Uanis(F1B) = Uanis(F1A)
3. Rigid body (RIGU) restrains
 Cl1A, Cl2A, C35A, Cl1B, Cl2B, C35B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(S1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O1B)=Sof(O2B)=Sof(C34B)=1-FVAR(1)
 Sof(S1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O2A)=Sof(C34A)=FVAR(1)
 Sof(Cl1B)=Sof(Cl2B)=Sof(C35B)=Sof(H35C)=Sof(H35D)=1-FVAR(2)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C35A)=Sof(H35A)=Sof(H35B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C9(H9), C12(H12), C18(H18), C24(H24), C32(H32)
5.b Secondary CH2 refined with riding coordinates:
 C35A(H35A,H35B), C35B(H35C,H35D), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C)
;
_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
Cl1A Cl 0.20309(5) 0.10385(7) 0.68374(9) 0.0909(4) Uani 0.9693(18) 1 d . U P A
1
Cl2A Cl 0.24643(8) 0.14649(6) 0.53343(7) 0.0944(4) Uani 0.9693(18) 1 d . U P A
1
C35A C 0.27729(18) 0.1034(2) 0.6235(2) 0.0591(8) Uani 0.9693(18) 1 d . U P A 1
H35A H 0.320687 0.140022 0.646008 0.071 Uiso 0.9693(18) 1 calc R U P A 1
H35B H 0.295810 0.041147 0.618622 0.071 Uiso 0.9693(18) 1 calc R U P A 1
Cl1B Cl 0.1627(12) 0.2150(14) 0.5173(11) 0.043(5) Uani 0.0307(18) 1 d . U P A 2
Cl2B Cl 0.2634(13) 0.1258(14) 0.3950(13) 0.047(5) Uani 0.0307(18) 1 d . U P A 2
C35B C 0.229(5) 0.109(5) 0.478(4) 0.038(6) Uani 0.0307(18) 1 d . U P A 2
H35C H 0.273334 0.098488 0.515822 0.045 Uiso 0.0307(18) 1 calc R U P A 2
H35D H 0.197804 0.054232 0.474750 0.045 Uiso 0.0307(18) 1 calc R U P A 2
S1A S 0.49076(4) 0.66322(4) 0.72617(4) 0.0307(2) Uani 0.786(2) 1 d . . P B 1
S1B S 0.46937(11) 0.62710(14) 0.76776(11) 0.0188(7) Uani 0.214(2) 1 d . . P B 2
F1A F 0.36208(11) 0.58837(18) 0.66000(12) 0.0487(5) Uani 0.786(2) 1 d . . P B 1
F1B F 0.3721(5) 0.6361(7) 0.6461(5) 0.0487(5) Uani 0.214(2) 1 d . . P B 2
F2A F 0.40792(15) 0.52284(18) 0.76368(15) 0.0482(6) Uani 0.786(2) 1 d . . P B 1
F2B F 0.4856(12) 0.6861(17) 0.6323(11) 0.078(6) Uani 0.214(2) 1 d . . P B 2
F3A F 0.46432(16) 0.50283(19) 0.66268(19) 0.0503(7) Uani 0.786(2) 1 d . . P B 1
F3B F 0.4649(9) 0.5406(9) 0.6393(6) 0.070(4) Uani 0.214(2) 1 d . . P B 2
O1A O 0.4468(4) 0.7176(6) 0.7718(3) 0.0409(11) Uani 0.786(2) 1 d . . P B 1
O1B O 0.4363(19) 0.716(2) 0.7910(12) 0.040(4) Uani 0.214(2) 1 d . . P B 2
O2A O 0.5022(4) 0.7016(4) 0.6536(3) 0.0499(11) Uani 0.786(2) 1 d . . P B 1
O2B O 0.4236(5) 0.5527(8) 0.7920(5) 0.036(2) Uani 0.214(2) 1 d . . P B 2
O3 O 0.55813(10) 0.62061(11) 0.76882(12) 0.0445(4) Uani 1 1 d . . . . .
C34A C 0.42784(16) 0.5651(2) 0.70234(16) 0.0326(6) Uani 0.786(2) 1 d . . P B 1
C34B C 0.4483(5) 0.6198(8) 0.6659(6) 0.032(2) Uani 0.214(2) 1 d . . P B 2
P1 P 0.22607(3) 0.62875(3) 0.47268(3) 0.02238(12) Uani 1 1 d . . . . .
P2 P 0.16099(3) 0.51960(3) 0.51870(3) 0.01997(12) Uani 1 1 d . . . . .
P3 P 0.17304(3) 0.73424(3) 0.53540(3) 0.02028(12) Uani 1 1 d . . . . .
N1 N 0.23676(11) 0.41244(12) 0.63705(9) 0.0281(4) Uani 1 1 d . . . . .
N2 N 0.30191(9) 0.40751(11) 0.53881(9) 0.0239(3) Uani 1 1 d . . . . .
N3 N 0.25991(9) 0.82007(11) 0.65985(9) 0.0234(3) Uani 1 1 d . . . . .
N4 N 0.32085(9) 0.83438(11) 0.55974(9) 0.0236(3) Uani 1 1 d . . . . .
C1 C 0.23720(11) 0.44208(12) 0.56478(10) 0.0230(4) Uani 1 1 d . . . . .
C2 C 0.17254(15) 0.43352(16) 0.68404(12) 0.0359(5) Uani 1 1 d . . . . .
H2 H 0.138840 0.477946 0.654965 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2014(2) 0.4807(2) 0.75709(18) 0.0604(8) Uani 1 1 d . . . . .
H3A H 0.158086 0.507937 0.778537 0.091 Uiso 1 1 calc R U . . .
H3B H 0.238155 0.527491 0.747417 0.091 Uiso 1 1 calc R U . . .
H3C H 0.226242 0.436681 0.791881 0.091 Uiso 1 1 calc R U . . .
C4 C 0.12214(19) 0.3509(2) 0.69404(18) 0.0543(7) Uani 1 1 d . . . . .
H4A H 0.152818 0.304191 0.721191 0.082 Uiso 1 1 calc R U . . .
H4B H 0.101771 0.327802 0.645332 0.082 Uiso 1 1 calc R U . . .
H4C H 0.079747 0.368001 0.721979 0.082 Uiso 1 1 calc R U . . .
C5 C 0.30269(14) 0.35982(15) 0.65719(12) 0.0330(5) Uani 1 1 d . . . . .
C6 C 0.32279(18) 0.31771(19) 0.73430(14) 0.0485(6) Uani 1 1 d . . . . .
H6A H 0.364595 0.274600 0.732319 0.073 Uiso 1 1 calc R U . . .
H6B H 0.277868 0.286727 0.749444 0.073 Uiso 1 1 calc R U . . .
H6C H 0.338715 0.365005 0.770216 0.073 Uiso 1 1 calc R U . . .
C7 C 0.34330(13) 0.35637(14) 0.59595(12) 0.0309(4) Uani 1 1 d . . . . .
C8 C 0.41819(14) 0.30788(18) 0.58851(15) 0.0413(5) Uani 1 1 d . . . . .
H8A H 0.412790 0.270902 0.543594 0.062 Uiso 1 1 calc R U . . .
H8B H 0.431048 0.269434 0.631867 0.062 Uiso 1 1 calc R U . . .
H8C H 0.458954 0.352065 0.585259 0.062 Uiso 1 1 calc R U . . .
C9 C 0.32406(11) 0.42608(14) 0.46172(11) 0.0268(4) Uani 1 1 d . . . . .
H9 H 0.284816 0.468555 0.437832 0.032 Uiso 1 1 calc R U . . .
C10 C 0.40187(12) 0.47523(18) 0.46425(15) 0.0395(5) Uani 1 1 d . . . . .
H10A H 0.402540 0.525983 0.498662 0.059 Uiso 1 1 calc R U . . .
H10B H 0.409113 0.497306 0.414631 0.059 Uiso 1 1 calc R U . . .
H10C H 0.443183 0.433482 0.481042 0.059 Uiso 1 1 calc R U . . .
C11 C 0.31939(14) 0.34034(17) 0.41285(13) 0.0364(5) Uani 1 1 d . . . . .
H11A H 0.358691 0.297546 0.432664 0.055 Uiso 1 1 calc R U . . .
H11B H 0.327729 0.356417 0.361998 0.055 Uiso 1 1 calc R U . . .
H11C H 0.268794 0.312905 0.413033 0.055 Uiso 1 1 calc R U . . .
C12 C 0.12508(10) 0.44425(13) 0.43696(10) 0.0221(4) Uani 1 1 d . . . . .
H12 H 0.167511 0.435050 0.405232 0.026 Uiso 1 1 calc R U . . .
C13 C 0.05728(11) 0.49214(14) 0.39001(11) 0.0262(4) Uani 1 1 d . . . . .
H13A H 0.015463 0.503219 0.421257 0.031 Uiso 1 1 calc R U . . .
H13B H 0.074634 0.550869 0.372487 0.031 Uiso 1 1 calc R U . . .
C14 C 0.02698(12) 0.43304(16) 0.32205(12) 0.0316(4) Uani 1 1 d . . . . .
H14A H -0.017020 0.463388 0.293859 0.038 Uiso 1 1 calc R U . . .
H14B H 0.067665 0.426077 0.288812 0.038 Uiso 1 1 calc R U . . .
C15 C 0.00184(14) 0.33888(17) 0.34726(13) 0.0377(5) Uani 1 1 d . . . . .
H15A H -0.042806 0.345470 0.375687 0.045 Uiso 1 1 calc R U . . .
H15B H -0.013946 0.301613 0.303081 0.045 Uiso 1 1 calc R U . . .
C16 C 0.06750(15) 0.29084(16) 0.39614(13) 0.0381(5) Uani 1 1 d . . . . .
H16A H 0.109578 0.277104 0.365841 0.046 Uiso 1 1 calc R U . . .
H16B H 0.048448 0.233377 0.414541 0.046 Uiso 1 1 calc R U . . .
C17 C 0.09857(14) 0.35086(14) 0.46348(12) 0.0319(4) Uani 1 1 d . . . . .
H17A H 0.057948 0.359370 0.496568 0.038 Uiso 1 1 calc R U . . .
H17B H 0.142143 0.320220 0.492110 0.038 Uiso 1 1 calc R U . . .
C18 C 0.13720(11) 0.82330(12) 0.46418(10) 0.0222(4) Uani 1 1 d . . . . .
H18 H 0.176825 0.832588 0.429325 0.027 Uiso 1 1 calc R U . . .
C19 C 0.06270(11) 0.78641(14) 0.41941(11) 0.0256(4) Uani 1 1 d . . . . .
H19A H 0.073851 0.728521 0.396001 0.031 Uiso 1 1 calc R U . . .
H19B H 0.023400 0.775572 0.453542 0.031 Uiso 1 1 calc R U . . .
C20 C 0.03143(12) 0.85501(15) 0.35824(12) 0.0293(4) Uani 1 1 d . . . . .
H20A H 0.068700 0.860977 0.321376 0.035 Uiso 1 1 calc R U . . .
H20B H -0.017007 0.831940 0.332268 0.035 Uiso 1 1 calc R U . . .
C21 C 0.01713(13) 0.94874(16) 0.39168(12) 0.0356(5) Uani 1 1 d . . . . .
H21A H -0.025629 0.944506 0.422782 0.043 Uiso 1 1 calc R U . . .
H21B H 0.002158 0.991684 0.351053 0.043 Uiso 1 1 calc R U . . .
C22 C 0.08955(14) 0.98450(14) 0.43950(12) 0.0345(5) Uani 1 1 d . . . . .
H22A H 0.076990 1.041497 0.463529 0.041 Uiso 1 1 calc R U . . .
H22B H 0.129997 0.997141 0.407002 0.041 Uiso 1 1 calc R U . . .
C23 C 0.12011(12) 0.91537(13) 0.50018(11) 0.0276(4) Uani 1 1 d . . . . .
H23A H 0.081625 0.906836 0.535538 0.033 Uiso 1 1 calc R U . . .
H23B H 0.167422 0.938850 0.528033 0.033 Uiso 1 1 calc R U . . .
C24 C 0.33850(12) 0.82617(15) 0.47980(11) 0.0279(4) Uani 1 1 d . . . . .
H24 H 0.297257 0.787959 0.453729 0.033 Uiso 1 1 calc R U . . .
C25 C 0.41478(13) 0.77608(18) 0.47419(14) 0.0385(5) Uani 1 1 d . . . . .
H25A H 0.420829 0.764536 0.421995 0.058 Uiso 1 1 calc R U . . .
H25B H 0.414382 0.718932 0.500898 0.058 Uiso 1 1 calc R U . . .
H25C H 0.457397 0.813087 0.496111 0.058 Uiso 1 1 calc R U . . .
C26 C 0.33371(15) 0.91866(17) 0.44014(13) 0.0383(5) Uani 1 1 d . . . . .
H26A H 0.375259 0.957332 0.461917 0.057 Uiso 1 1 calc R U . . .
H26B H 0.284462 0.946890 0.446161 0.057 Uiso 1 1 calc R U . . .
H26C H 0.338395 0.910156 0.387287 0.057 Uiso 1 1 calc R U . . .
C27 C 0.36543(12) 0.87897(13) 0.61871(12) 0.0269(4) Uani 1 1 d . . . . .
C28 C 0.44282(13) 0.92324(17) 0.61402(14) 0.0372(5) Uani 1 1 d . . . . .
H28A H 0.453230 0.965879 0.654976 0.056 Uiso 1 1 calc R U . . .
H28B H 0.442214 0.955169 0.566761 0.056 Uiso 1 1 calc R U . . .
H28C H 0.482777 0.877143 0.617308 0.056 Uiso 1 1 calc R U . . .
C29 C 0.32658(12) 0.87101(12) 0.68110(11) 0.0250(4) Uani 1 1 d . . . . .
C30 C 0.34985(13) 0.90828(14) 0.75873(12) 0.0319(4) Uani 1 1 d . . . . .
H30A H 0.374721 0.860908 0.790124 0.048 Uiso 1 1 calc R U . . .
H30B H 0.304300 0.929405 0.780169 0.048 Uiso 1 1 calc R U . . .
H30C H 0.385446 0.958401 0.755645 0.048 Uiso 1 1 calc R U . . .
C31 C 0.14609(14) 0.86227(17) 0.72768(14) 0.0379(5) Uani 1 1 d . . . . .
H31A H 0.174458 0.909679 0.756212 0.057 Uiso 1 1 calc R U . . .
H31B H 0.107226 0.837403 0.756712 0.057 Uiso 1 1 calc R U . . .
H31C H 0.121228 0.887431 0.681336 0.057 Uiso 1 1 calc R U . . .
C32 C 0.20179(12) 0.78713(15) 0.70999(11) 0.0292(4) Uani 1 1 d . . . . .
H32 H 0.170084 0.740940 0.680853 0.035 Uiso 1 1 calc R U . . .
C33 C 0.24090(14) 0.73792(16) 0.77940(13) 0.0366(5) Uani 1 1 d . . . . .
H33A H 0.282326 0.699963 0.765006 0.055 Uiso 1 1 calc R U . . .
H33B H 0.203226 0.700486 0.801008 0.055 Uiso 1 1 calc R U . . .
H33C H 0.261835 0.782271 0.815984 0.055 Uiso 1 1 calc R U . . .
C36 C 0.25634(11) 0.79870(12) 0.58521(10) 0.0225(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
Cl1A C35A 1.755(4) . ?
Cl2A C35A 1.749(4) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
Cl1B C35B 2.08(8) . ?
Cl2B C35B 1.67(8) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
S1A O1A 1.413(6) . ?
S1A O2A 1.440(7) . ?
S1A O3 1.4564(17) . ?
S1A C34A 1.819(3) . ?
S1B O1B 1.49(3) . ?
S1B O2B 1.435(10) . ?
S1B O3 1.531(3) . ?
S1B C34B 1.812(10) . ?
F1A C34A 1.336(3) . ?
F1B C34B 1.344(12) . ?
F2A C34A 1.330(4) . ?
F2B C34B 1.34(2) . ?
F3A C34A 1.347(4) . ?
F3B C34B 1.292(16) . ?
P1 P2 2.1591(6) . ?
P1 P3 2.1606(6) . ?
P2 C1 1.8561(19) . ?
P2 C12 1.8738(18) . ?
P3 C18 1.8725(19) . ?
P3 C36 1.8595(19) . ?
N1 C1 1.357(2) . ?
N1 C2 1.489(3) . ?
N1 C5 1.386(3) . ?
N2 C1 1.350(2) . ?
N2 C7 1.394(2) . ?
N2 C9 1.487(3) . ?
N3 C29 1.387(2) . ?
N3 C32 1.491(3) . ?
N3 C36 1.358(2) . ?
N4 C24 1.490(2) . ?
N4 C27 1.393(2) . ?
N4 C36 1.350(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.506(4) . ?
C2 C4 1.508(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.509(3) . ?
C5 C7 1.358(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.490(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9800 . ?
C9 C10 1.517(3) . ?
C9 C11 1.520(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 . ?
C12 H12 0.9800 . ?
C12 C13 1.530(2) . ?
C12 C17 1.528(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.530(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.522(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.522(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.533(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18 0.9800 . ?
C18 C19 1.534(3) . ?
C18 C23 1.530(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.533(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.522(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.525(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.529(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9800 . ?
C24 C25 1.517(3) . ?
C24 C26 1.521(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.493(3) . ?
C27 C29 1.361(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.498(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 . ?
C31 C32 1.513(3) . ?
C32 H32 0.9800 . ?
C32 C33 1.521(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1A C35A H35A 109.0 . . ?
Cl1A C35A H35B 109.0 . . ?
Cl2A C35A Cl1A 112.83(17) . . ?
Cl2A C35A H35A 109.0 . . ?
Cl2A C35A H35B 109.0 . . ?
H35A C35A H35B 107.8 . . ?
Cl1B C35B H35C 108.1 . . ?
Cl1B C35B H35D 108.1 . . ?
Cl2B C35B Cl1B 117(4) . . ?
Cl2B C35B H35C 108.1 . . ?
Cl2B C35B H35D 108.1 . . ?
H35C C35B H35D 107.3 . . ?
O1A S1A O2A 115.5(4) . . ?
O1A S1A O3 112.8(3) . . ?
O1A S1A C34A 103.4(4) . . ?
O2A S1A O3 117.0(3) . . ?
O2A S1A C34A 103.5(2) . . ?
O3 S1A C34A 101.98(12) . . ?
O1B S1B O3 117.6(13) . . ?
O1B S1B C34B 106.7(11) . . ?
O2B S1B O1B 109.5(12) . . ?
O2B S1B O3 122.0(4) . . ?
O2B S1B C34B 101.4(5) . . ?
O3 S1B C34B 95.8(3) . . ?
F1A C34A S1A 112.3(2) . . ?
F1A C34A F3A 107.0(2) . . ?
F2A C34A S1A 112.0(2) . . ?
F2A C34A F1A 107.6(3) . . ?
F2A C34A F3A 107.1(3) . . ?
F3A C34A S1A 110.6(2) . . ?
F1B C34B S1B 109.7(7) . . ?
F2B C34B S1B 110.5(10) . . ?
F2B C34B F1B 105.0(13) . . ?
F3B C34B S1B 112.9(9) . . ?
F3B C34B F1B 108.1(10) . . ?
F3B C34B F2B 110.4(15) . . ?
P2 P1 P3 93.65(2) . . ?
C1 P2 P1 104.17(6) . . ?
C1 P2 C12 98.29(8) . . ?
C12 P2 P1 106.28(6) . . ?
C18 P3 P1 105.79(6) . . ?
C36 P3 P1 104.96(6) . . ?
C36 P3 C18 98.80(8) . . ?
C1 N1 C2 123.09(17) . . ?
C1 N1 C5 109.46(17) . . ?
C5 N1 C2 127.42(18) . . ?
C1 N2 C7 109.12(17) . . ?
C1 N2 C9 123.43(15) . . ?
C7 N2 C9 127.41(17) . . ?
C29 N3 C32 126.91(16) . . ?
C36 N3 C29 109.77(16) . . ?
C36 N3 C32 123.22(16) . . ?
C27 N4 C24 127.08(17) . . ?
C36 N4 C24 123.33(16) . . ?
C36 N4 C27 109.58(16) . . ?
N1 C1 P2 122.45(14) . . ?
N2 C1 P2 130.40(14) . . ?
N2 C1 N1 107.10(16) . . ?
N1 C2 H2 105.9 . . ?
N1 C2 C3 112.5(2) . . ?
N1 C2 C4 111.9(2) . . ?
C3 C2 H2 105.9 . . ?
C3 C2 C4 113.9(2) . . ?
C4 C2 H2 105.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
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 . . ?
N1 C5 C6 124.2(2) . . ?
C7 C5 N1 107.01(18) . . ?
C7 C5 C6 128.8(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 124.7(2) . . ?
C5 C7 N2 107.29(18) . . ?
C5 C7 C8 128.0(2) . . ?
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 . . ?
N2 C9 H9 106.3 . . ?
N2 C9 C10 111.88(17) . . ?
N2 C9 C11 111.97(17) . . ?
C10 C9 H9 106.3 . . ?
C10 C9 C11 113.46(18) . . ?
C11 C9 H9 106.3 . . ?
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 . . ?
P2 C12 H12 108.8 . . ?
C13 C12 P2 108.94(13) . . ?
C13 C12 H12 108.8 . . ?
C17 C12 P2 111.62(13) . . ?
C17 C12 H12 108.8 . . ?
C17 C12 C13 109.84(16) . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 C12 110.46(16) . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.07(18) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.46(18) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 C17 111.04(19) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C12 C17 C16 111.05(17) . . ?
C12 C17 H17A 109.4 . . ?
C12 C17 H17B 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
P3 C18 H18 108.8 . . ?
C19 C18 P3 107.73(13) . . ?
C19 C18 H18 108.8 . . ?
C23 C18 P3 112.98(13) . . ?
C23 C18 H18 108.8 . . ?
C23 C18 C19 109.69(16) . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 C18 110.50(16) . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.64(17) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C20 C21 C22 111.59(17) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C21 C22 C23 111.55(18) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C22 C23 C18 110.54(16) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N4 C24 H24 106.5 . . ?
N4 C24 C25 111.66(17) . . ?
N4 C24 C26 111.39(18) . . ?
C25 C24 H24 106.5 . . ?
C25 C24 C26 113.64(19) . . ?
C26 C24 H24 106.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 . . ?
N4 C27 C28 125.74(19) . . ?
C29 C27 N4 107.09(17) . . ?
C29 C27 C28 127.12(19) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 125.28(19) . . ?
C27 C29 N3 106.84(16) . . ?
C27 C29 C30 127.87(19) . . ?
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 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
N3 C32 C31 111.92(18) . . ?
N3 C32 H32 106.1 . . ?
N3 C32 C33 111.69(17) . . ?
C31 C32 H32 106.1 . . ?
C31 C32 C33 114.15(18) . . ?
C33 C32 H32 106.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C36 P3 122.21(14) . . ?
N4 C36 P3 131.08(14) . . ?
N4 C36 N3 106.69(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
O1A S1A C34A F1A 64.8(4) . . . . ?
O1A S1A C34A F2A -56.3(4) . . . . ?
O1A S1A C34A F3A -175.7(4) . . . . ?
O1B S1B C34B F1B -50.8(15) . . . . ?
O1B S1B C34B F2B 64.5(18) . . . . ?
O1B S1B C34B F3B -171.4(16) . . . . ?
O2A S1A C34A F1A -56.0(3) . . . . ?
O2A S1A C34A F2A -177.2(3) . . . . ?
O2A S1A C34A F3A 63.5(4) . . . . ?
O2B S1B C34B F1B 63.8(9) . . . . ?
O2B S1B C34B F2B 179.1(13) . . . . ?
O2B S1B C34B F3B -56.9(11) . . . . ?
O3 S1A C34A F1A -177.9(2) . . . . ?
O3 S1A C34A F2A 60.9(2) . . . . ?
O3 S1A C34A F3A -58.4(3) . . . . ?
O3 S1B C34B F1B -171.8(8) . . . . ?
O3 S1B C34B F2B -56.6(13) . . . . ?
O3 S1B C34B F3B 67.5(10) . . . . ?
P1 P2 C1 N1 129.36(15) . . . . ?
P1 P2 C1 N2 -47.90(19) . . . . ?
P1 P2 C12 C13 -74.87(13) . . . . ?
P1 P2 C12 C17 163.66(13) . . . . ?
P1 P3 C18 C19 75.88(13) . . . . ?
P1 P3 C18 C23 -162.79(13) . . . . ?
P1 P3 C36 N3 -132.58(14) . . . . ?
P1 P3 C36 N4 48.97(19) . . . . ?
P2 C12 C13 C14 179.32(14) . . . . ?
P2 C12 C17 C16 178.61(16) . . . . ?
P3 C18 C19 C20 -178.31(13) . . . . ?
P3 C18 C23 C22 -178.84(15) . . . . ?
N1 C5 C7 N2 0.3(2) . . . . ?
N1 C5 C7 C8 -179.6(2) . . . . ?
N4 C27 C29 N3 1.3(2) . . . . ?
N4 C27 C29 C30 -179.23(18) . . . . ?
C1 P2 C12 C13 177.66(13) . . . . ?
C1 P2 C12 C17 56.19(15) . . . . ?
C1 N1 C2 C3 -123.5(2) . . . . ?
C1 N1 C2 C4 106.8(2) . . . . ?
C1 N1 C5 C6 178.2(2) . . . . ?
C1 N1 C5 C7 -0.8(2) . . . . ?
C1 N2 C7 C5 0.3(2) . . . . ?
C1 N2 C7 C8 -179.8(2) . . . . ?
C1 N2 C9 C10 118.4(2) . . . . ?
C1 N2 C9 C11 -113.0(2) . . . . ?
C2 N1 C1 P2 4.6(3) . . . . ?
C2 N1 C1 N2 -177.59(18) . . . . ?
C2 N1 C5 C6 -3.3(4) . . . . ?
C2 N1 C5 C7 177.7(2) . . . . ?
C5 N1 C1 P2 -176.82(15) . . . . ?
C5 N1 C1 N2 1.0(2) . . . . ?
C5 N1 C2 C3 58.1(3) . . . . ?
C5 N1 C2 C4 -71.5(3) . . . . ?
C6 C5 C7 N2 -178.6(2) . . . . ?
C6 C5 C7 C8 1.5(4) . . . . ?
C7 N2 C1 P2 176.79(15) . . . . ?
C7 N2 C1 N1 -0.8(2) . . . . ?
C7 N2 C9 C10 -59.3(3) . . . . ?
C7 N2 C9 C11 69.4(2) . . . . ?
C9 N2 C1 P2 -1.2(3) . . . . ?
C9 N2 C1 N1 -178.83(17) . . . . ?
C9 N2 C7 C5 178.23(19) . . . . ?
C9 N2 C7 C8 -1.8(3) . . . . ?
C12 P2 C1 N1 -121.43(16) . . . . ?
C12 P2 C1 N2 61.31(19) . . . . ?
C12 C13 C14 C15 57.2(2) . . . . ?
C13 C12 C17 C16 57.7(2) . . . . ?
C13 C14 C15 C16 -55.4(2) . . . . ?
C14 C15 C16 C17 54.6(3) . . . . ?
C15 C16 C17 C12 -56.0(3) . . . . ?
C17 C12 C13 C14 -58.1(2) . . . . ?
C18 P3 C36 N3 118.36(16) . . . . ?
C18 P3 C36 N4 -60.09(19) . . . . ?
C18 C19 C20 C21 -56.1(2) . . . . ?
C19 C18 C23 C22 -58.6(2) . . . . ?
C19 C20 C21 C22 53.6(2) . . . . ?
C20 C21 C22 C23 -53.9(2) . . . . ?
C21 C22 C23 C18 56.6(2) . . . . ?
C23 C18 C19 C20 58.3(2) . . . . ?
C24 N4 C27 C28 -3.7(3) . . . . ?
C24 N4 C27 C29 178.70(18) . . . . ?
C24 N4 C36 P3 -1.0(3) . . . . ?
C24 N4 C36 N3 -179.65(16) . . . . ?
C27 N4 C24 C25 61.0(3) . . . . ?
C27 N4 C24 C26 -67.3(2) . . . . ?
C27 N4 C36 P3 178.41(15) . . . . ?
C27 N4 C36 N3 -0.2(2) . . . . ?
C28 C27 C29 N3 -176.3(2) . . . . ?
C28 C27 C29 C30 3.2(3) . . . . ?
C29 N3 C32 C31 78.9(2) . . . . ?
C29 N3 C32 C33 -50.5(3) . . . . ?
C29 N3 C36 P3 -177.73(13) . . . . ?
C29 N3 C36 N4 1.1(2) . . . . ?
C32 N3 C29 C27 174.99(18) . . . . ?
C32 N3 C29 C30 -4.5(3) . . . . ?
C32 N3 C36 P3 5.6(2) . . . . ?
C32 N3 C36 N4 -175.59(16) . . . . ?
C36 P3 C18 C19 -175.74(13) . . . . ?
C36 P3 C18 C23 -54.41(15) . . . . ?
C36 N3 C29 C27 -1.5(2) . . . . ?
C36 N3 C29 C30 179.03(18) . . . . ?
C36 N3 C32 C31 -105.1(2) . . . . ?
C36 N3 C32 C33 125.5(2) . . . . ?
C36 N4 C24 C25 -119.7(2) . . . . ?
C36 N4 C24 C26 112.0(2) . . . . ?
C36 N4 C27 C28 176.9(2) . . . . ?
C36 N4 C27 C29 -0.7(2) . . . . ?

_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 1.596
_oxdiff_exptl_absorpt_empirical_full_min 0.811
####################################################################### 
# 
# 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_jjw1064
_database_code_depnum_ccdc_archive 'CCDC 2524566'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2026-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C F3 O3 S), C32 H48 N6 P2'
_chemical_formula_sum            'C34 H48 F6 N6 O6 P2 S2'
_chemical_formula_weight         876.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C216 H320 Cl4 F24 N36 O36 S20 P1 '
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/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                   7.88912(4)
_cell_length_b                   35.09855(17)
_cell_length_c                   22.64824(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.2437(5)
_cell_angle_gamma                90
_cell_volume                     6206.43(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    40785
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.4550
_cell_measurement_theta_min      2.5110
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.645
_exptl_absorpt_coefficient_mu    2.575
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.692
_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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2748
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 12 10 0.0568
1 0 -5 0.0424
0 -1 0 0.0922
-2 17 9 0.0717
-1 12 12 0.0577
0 -2 5 0.0535
-1 5 -3 0.0739
-2 5 -2 0.0704
-5 1 -1 0.0729
-1 -5 3 0.0842
1 -5 1 0.0934
1 0 5 0.0497
0 5 -1 0.0821
1 0 1 0.0500
2 5 0 0.0757
-2 -5 3 0.0826
5 -1 1 0.0550
0 0 -1 0.0220
0 -5 -4 0.0594
0 -5 3 0.0805
-2 9 12 0.0558

_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.081
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
-2.7556 12.4700 10.4611 -0.1790 0.9635 0.1990
1.0000 -0.0011 -5.0020 -0.0396 -0.3503 0.1159
-0.0002 -0.9993 -0.0002 0.0287 -0.0133 -0.0304
-1.5678 17.2326 9.0539 -0.4573 0.8398 0.2925
-0.8901 12.0186 12.4623 -0.4765 0.8762 -0.0714
0.0003 -2.0004 5.0005 -0.0471 0.2258 -0.2696
-1.0001 5.0006 -2.9984 0.0633 0.0129 0.3702
-2.0006 5.0032 -1.9972 0.1864 0.1613 0.4214
-5.0029 1.0142 -0.9950 0.7123 0.4521 0.5367
-1.0011 -4.9948 3.0004 0.2248 0.1828 -0.1844
0.9999 -4.9999 0.9980 -0.0215 -0.1139 -0.2867
1.0012 -0.0047 5.0000 -0.2484 0.1545 -0.3017
0.0007 4.9970 -0.9990 -0.1225 0.0160 0.1938
1.0007 -0.0033 0.9992 -0.1649 -0.0474 -0.1347
2.0021 4.9908 -0.0007 -0.4315 -0.1292 -0.0338
-2.0017 -4.9919 3.0014 0.3688 0.2806 -0.0915
5.0029 -1.0142 0.9950 -0.7123 -0.4521 -0.5367
-0.0001 0.0004 -1.0002 0.0209 -0.0505 0.0418
-0.0013 -4.9952 -4.0021 0.2270 -0.2685 0.0150
-0.0005 -4.9977 2.9994 0.0808 0.0849 -0.2773
-2.3891 9.3751 12.3744 -0.1830 0.9831 -0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            68320
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.745
_diffrn_reflns_theta_min         2.339
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_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 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  33.00   0.50    3.00    --  -38.50  38.00  90.00  166
  2  ω   -117.00  -3.00   0.50    3.00    --  -38.50 -19.00 -90.00  228
  3  ω    -53.00  -7.00   0.50    3.00    --  -38.50 125.00-180.00   92
  4  ω     35.00  93.00   0.50    3.00    --   42.50-125.00-180.00  116
  5  ω      3.00  35.00   0.50    3.00    --   42.50 -99.00-180.00   64
  6  ω     24.00  96.00   0.50    3.00    --   42.50-125.00 -30.00  144
  7  ω     75.00 121.00   0.50   15.00    --  111.00-125.00  30.00   92
  8  ω     31.00  88.00   0.50   15.00    --  111.00 -94.00-120.00  114
  9  ω     89.00 177.00   0.50   15.00    --  111.00  30.00-150.00  176
 10  ω     41.00  69.00   0.50   15.00    --  111.00-125.00  60.00   56
 11  ω     95.00 121.00   0.50   15.00    --  111.00-125.00  60.00   52
 12  ω    108.00 135.00   0.50   15.00    --  111.00  15.00 150.00   54
 13  ω     90.00 141.00   0.50   15.00    --  111.00  45.00 150.00  102
 14  ω     49.00  96.00   0.50   15.00    --  111.00 -94.00 -60.00   94
 15  ω     40.00 127.00   0.50   15.00    --  111.00 -45.00 120.00  174
 16  ω     42.00  98.00   0.50   15.00    --  111.00 -61.00 -30.00  112
 17  ω     87.00 143.00   0.50   15.00    --  111.00  30.00  30.00  112
 18  ω     39.00  82.00   0.50   15.00    --  111.00-125.00 120.00   86
 19  ω    100.00 135.00   0.50   15.00    --  111.00 -77.00  90.00   70
 20  ω     54.00  81.00   0.50   15.00    --  111.00-125.00-120.00   54
 21  ω     91.00 121.00   0.50   15.00    --  111.00-125.00-120.00   60
 22  ω    114.00 153.00   0.50   15.00    --  111.00  45.00-120.00   78
 23  ω    122.00 178.00   0.50   15.00    --  111.00  77.00-120.00  112
 24  ω     94.00 121.00   0.50   15.00    --  111.00-125.00 -60.00   54
 25  ω     94.00 170.00   0.50   15.00    --  111.00  45.00 -30.00  152
 26  ω    124.00 176.00   0.50   15.00    --  111.00 125.00-180.00  104
 27  ω     46.00  94.00   0.50   15.00    --  111.00 -77.00  90.00   96
 28  ω     88.00 170.00   0.50   15.00    --  111.00  30.00 -60.00  164
 29  ω     60.00  96.00   0.50   15.00    --  111.00 -94.00 -90.00   72
 30  ω     84.00 109.00   0.50   15.00    --  111.00 -94.00   0.00   50
 31  ω     45.00 135.00   0.50   15.00    --  111.00 -45.00-150.00  180
 32  ω     84.00 109.00   0.50   15.00    --  111.00 -94.00  60.00   50
 33  ω     66.00 121.00   0.50   15.00    --  111.00-125.00-180.00  110
;
_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      -0.1440451000
_diffrn_orient_matrix_UB_12      -0.0286751000
_diffrn_orient_matrix_UB_13      -0.0208730000
_diffrn_orient_matrix_UB_21      -0.0977148000
_diffrn_orient_matrix_UB_22      0.0133193000
_diffrn_orient_matrix_UB_23      0.0504877000
_diffrn_orient_matrix_UB_31      -0.0928147000
_diffrn_orient_matrix_UB_32      0.0304525000
_diffrn_orient_matrix_UB_33      -0.0417248000
_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                12179
_reflns_number_total             12985
_reflns_odcompleteness_completeness 99.98
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         12985
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0486
_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)+(0.0632P)²+6.5489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1264
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 S2A-O5A \\sim S2B-O4B
 with sigma of 0.02
 S2A-O4A \\sim S2B-O5B
 with sigma of 0.02
 S2A-O6A \\sim S2B-O6B
 with sigma of 0.02
 S2A-C49B \\sim S2B-C49A
 with sigma of 0.02
 F4B-C49B \\sim F4A-C49A
 with sigma of 0.02
 F5B-C49B \\sim F6A-C49A
 with sigma of 0.02
 F6B-C49B \\sim F5A-C49A
 with sigma of 0.02
 S2A-F4B \\sim S2B-F4A
 with sigma of 0.04
 S2A-F5B \\sim S2B-F6A
 with sigma of 0.04
 S2A-F6B \\sim S2B-F5A
 with sigma of 0.04
 F4B-F5B \\sim F4A-F6A
 with sigma of 0.04
 F4B-F6B \\sim F4A-F5A
 with sigma of 0.04
 F5B-F6B \\sim F6A-F5A
 with sigma of 0.04
 O5A-O4A \\sim O4B-O5B
 with sigma of 0.04
 O5A-O6A \\sim O4B-O6B
 with sigma of 0.04
 O5A-C49B \\sim O4B-C49A
 with sigma of 0.04
 O4A-O6A \\sim O5B-O6B
 with sigma of 0.04
 O4A-C49B \\sim O5B-C49A
 with sigma of 0.04
 O6A-C49B \\sim O6B-C49A
 with sigma of 0.04
 S3B-O7B \\sim S3A-O8A
 with sigma of 0.02
 S3B-O9B \\sim S3A-O9A
 with sigma of 0.02
 S3B-O8B \\sim S3A-O7A
 with sigma of 0.02
 S3B-C50A \\sim S3A-C50B
 with sigma of 0.02
 F7A-C50A \\sim F9B-C50B
 with sigma of 0.02
 F9A-C50A \\sim F7B-C50B
 with sigma of 0.02
 F8A-C50A \\sim F8B-C50B
 with sigma of 0.02
 S3B-F7A \\sim S3A-F9B
 with sigma of 0.04
 S3B-F9A \\sim S3A-F7B
 with sigma of 0.04
 S3B-F8A \\sim S3A-F8B
 with sigma of 0.04
 O7B-O9B \\sim O8A-O9A
 with sigma of 0.04
 O7B-O8B \\sim O8A-O7A
 with sigma of 0.04
 O7B-C50A \\sim O8A-C50B
 with sigma of 0.04
 F7A-F9A \\sim F9B-F7B
 with sigma of 0.04
 F7A-F8A \\sim F9B-F8B
 with sigma of 0.04
 F9A-F8A \\sim F7B-F8B
 with sigma of 0.04
 O9B-O8B \\sim O9A-O7A
 with sigma of 0.04
 O9B-C50A \\sim O9A-C50B
 with sigma of 0.04
 O8B-C50A \\sim O7A-C50B
 with sigma of 0.04
 F7B-F8B \\sim F8B-F9B
 with sigma of 0.1
 N7-C41A \\sim N7-C41B
 with sigma of 0.02
 C41A-C42A \\sim C41B-C42B
 with sigma of 0.02
 C41A-C029 \\sim C41B-C029
 with sigma of 0.02
 N7-C42A \\sim N7-C42B
 with sigma of 0.04
 C42A-C029 \\sim C42B-C029
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F7A \\sim F7B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F8A \\sim F8B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F9A \\sim F9B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F7A \\sim F7B \\sim F8A \\sim F8B \\sim F9A \\sim F9B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C50A \\sim C50B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F4B \\sim F5A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O7B \\sim O8A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O7A \\sim O7B \\sim O8A \\sim O8B \\sim O9A \\sim O9B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O6B) = Uanis(O4A)
Uanis(C42B) = Uanis(C42A)
Uanis(C41B) = Uanis(C41A)
Uanis(O8A) = Uanis(O7B) = Uanis(O9A) = Uanis(O9B) = Uanis(O7A) = Uanis(O8B)
Uanis(F5A) = Uanis(F4B)
Uanis(O5B) = Uanis(O4A) = Uanis(O6B) = Uanis(O5A) = Uanis(O4B) = Uanis(O6A)
4. Rigid body (RIGU) restrains
 S3A, F7B, F8B, F9B, O7A, O8A, O9A, C50B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S3B, F7A, F8A, F9A, O7B, O8B, O9B, C50A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S2B)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O4B)=Sof(O5B)=Sof(O6B)=Sof(C49A)=1-
 FVAR(1)
 Sof(S2A)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(C49B)=
 FVAR(1)
 Sof(S3A)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(O7A)=Sof(O8A)=Sof(O9A)=Sof(C50B)=1-
 FVAR(2)
 Sof(S3B)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(O7B)=Sof(O8B)=Sof(O9B)=Sof(C50A)=
 FVAR(2)
 Sof(H02D)=Sof(H02E)=Sof(H02F)=Sof(C41B)=Sof(H41B)=Sof(C42B)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=1-FVAR(3)
 Sof(H02A)=Sof(H02B)=Sof(H02C)=Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C9(H9), C18(H18), C25(H25), C34(H34), C41A(H41A), C41B(H41B)
6.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C29(H29), C30(H30), C31(H31),
 C32(H32), C44(H44), C45(H45), C46(H46), C47(H47)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C029(H02A,H02B,H02C), C029(H02D,H02E,H02F), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42A(H42A,H42B,
 H42C), C42B(H42D,H42E,H42F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S1 S -0.02482(7) -0.02934(2) 0.67438(2) 0.03264(12) Uani 1 1 d . . . . .
F1 F -0.1816(3) 0.02421(7) 0.60701(9) 0.0889(8) Uani 1 1 d . . . . .
F2 F -0.3128(2) 0.00798(5) 0.67826(9) 0.0583(4) Uani 1 1 d . . . . .
F3 F -0.0891(2) 0.04228(4) 0.69423(11) 0.0706(6) Uani 1 1 d . . . . .
O1 O -0.0122(5) -0.03489(7) 0.73660(9) 0.0909(10) Uani 1 1 d . . . . .
O2 O 0.1290(2) -0.01777(5) 0.65228(12) 0.0608(6) Uani 1 1 d . . . . .
O3 O -0.1198(3) -0.05741(6) 0.63824(10) 0.0575(6) Uani 1 1 d . . . . .
C48 C -0.1589(3) 0.01304(6) 0.66278(11) 0.0355(5) Uani 1 1 d . . . . .
S2A S 0.66348(8) 0.31120(2) 0.64485(4) 0.0275(2) Uani 0.790(2) 1 d D . P A 1
S2B S 0.7194(4) 0.30326(6) 0.68202(11) 0.0301(7) Uani 0.210(2) 1 d D . P A 2
F4A F 0.7176(17) 0.3573(4) 0.6034(5) 0.119(6) Uani 0.210(2) 1 d D . P A 2
F4B F 0.9735(10) 0.3382(4) 0.6392(7) 0.0538(11) Uani 0.790(2) 1 d D U P A 1
F5A F 0.963(4) 0.3371(15) 0.634(3) 0.0538(11) Uani 0.210(2) 1 d D U P A 2
F5B F 0.8125(8) 0.37452(16) 0.6845(4) 0.0691(17) Uani 0.790(2) 1 d D . P A 1
F6A F 0.831(2) 0.3725(6) 0.6920(12) 0.063(7) Uani 0.210(2) 1 d D . P A 2
F6B F 0.9290(2) 0.32355(7) 0.72642(8) 0.0529(5) Uani 0.790(2) 1 d D . P A 1
O4A O 0.5444(3) 0.32094(7) 0.68517(11) 0.0379(3) Uani 0.790(2) 1 d D . P A 1
O4B O 0.6969(14) 0.2753(3) 0.6341(5) 0.0379(3) Uani 0.210(2) 1 d D . P A 2
O5A O 0.7309(3) 0.27281(8) 0.64449(12) 0.0379(3) Uani 0.790(2) 1 d D . P A 1
O5B O 0.8317(10) 0.2949(2) 0.7344(3) 0.0379(3) Uani 0.210(2) 1 d D . P A 2
O6A O 0.6153(3) 0.32728(6) 0.58644(10) 0.0379(3) Uani 0.790(2) 1 d D . P A 1
O6B O 0.5677(12) 0.3124(3) 0.6971(5) 0.0379(3) Uani 0.210(2) 1 d D . P A 2
C49A C 0.807(2) 0.3447(4) 0.6514(7) 0.063(6) Uani 0.210(2) 1 d D . P A 2
C49B C 0.8544(4) 0.33852(11) 0.67421(19) 0.0337(8) Uani 0.790(2) 1 d D . P A 1
S3A S 0.8034(3) 0.64509(7) 0.64057(16) 0.0322(8) Uani 0.2002(18) 1 d D . P B 2
S3B S 0.86522(9) 0.63957(2) 0.67991(3) 0.02913(19) Uani 0.7998(18) 1 d D . P B
1
F7A F 0.9719(3) 0.70705(5) 0.71595(9) 0.0549(6) Uani 0.7998(18) 1 d D U P B 1
F7B F 0.9562(19) 0.7084(4) 0.6762(8) 0.102(4) Uani 0.2002(18) 1 d D U P B 2
F8A F 1.1309(3) 0.67999(8) 0.65808(13) 0.0629(6) Uani 0.7998(18) 1 d D U P B 1
F8B F 1.0928(16) 0.6738(4) 0.6202(7) 0.093(3) Uani 0.2002(18) 1 d D U P B 2
F9A F 0.8906(3) 0.70396(6) 0.62218(8) 0.0514(5) Uani 0.7998(18) 1 d D U P B 1
F9B F 1.0863(13) 0.6604(3) 0.7143(5) 0.085(3) Uani 0.2002(18) 1 d D U P B 2
O7A O 0.8712(15) 0.6075(3) 0.6392(5) 0.0419(3) Uani 0.2002(18) 1 d D U P B 2
O7B O 0.6933(4) 0.65319(8) 0.68478(12) 0.0419(3) Uani 0.7998(18) 1 d D U P B 1
O8A O 0.7089(16) 0.6454(3) 0.6945(5) 0.0419(3) Uani 0.2002(18) 1 d D U P B 2
O8B O 0.9663(3) 0.62526(6) 0.73347(9) 0.0419(3) Uani 0.7998(18) 1 d D . P B 1
O9A O 0.7375(12) 0.6602(2) 0.5823(3) 0.0419(3) Uani 0.2002(18) 1 d D . P B 2
O9B O 0.8833(4) 0.61829(7) 0.62675(11) 0.0419(3) Uani 0.7998(18) 1 d D U P B 1
C50A C 0.9693(5) 0.68457(11) 0.66879(15) 0.0357(7) Uani 0.7998(18) 1 d D U P B
1
C50B C 0.9914(18) 0.6728(5) 0.6645(8) 0.063(4) Uani 0.2002(18) 1 d D U P B 2
P1 P 0.89872(6) 0.51104(2) 0.52592(2) 0.01855(10) Uani 1 1 d . . . . .
N1 N 1.0170(2) 0.52792(4) 0.64445(7) 0.0217(3) Uani 1 1 d . . . . .
N2 N 1.16225(19) 0.56059(4) 0.58712(7) 0.0209(3) Uani 1 1 d . . . . .
N3 N 0.7435(2) 0.53499(5) 0.42168(7) 0.0247(3) Uani 1 1 d . . . . .
C1 C 1.0309(2) 0.53582(5) 0.58675(8) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.8837(3) 0.50462(6) 0.66840(9) 0.0282(4) Uani 1 1 d . . . . .
H2 H 0.907544 0.507583 0.711825 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7079(3) 0.52078(7) 0.65094(12) 0.0401(5) Uani 1 1 d . . . . .
H3A H 0.710619 0.547799 0.657572 0.060 Uiso 1 1 calc R U . . .
H3B H 0.630183 0.509187 0.674573 0.060 Uiso 1 1 calc R U . . .
H3C H 0.670143 0.515698 0.609489 0.060 Uiso 1 1 calc R U . . .
C4 C 0.8990(4) 0.46238(6) 0.65731(11) 0.0411(5) Uani 1 1 d . . . . .
H4A H 0.865487 0.457146 0.615670 0.062 Uiso 1 1 calc R U . . .
H4B H 0.825853 0.448652 0.680258 0.062 Uiso 1 1 calc R U . . .
H4C H 1.015575 0.454499 0.668963 0.062 Uiso 1 1 calc R U . . .
C5 C 1.1416(3) 0.54746(6) 0.68095(8) 0.0258(4) Uani 1 1 d . . . . .
C6 C 1.1613(3) 0.54621(7) 0.74747(9) 0.0358(5) Uani 1 1 d . . . . .
H6A H 1.059572 0.556004 0.760690 0.054 Uiso 1 1 calc R U . . .
H6B H 1.257867 0.561452 0.763743 0.054 Uiso 1 1 calc R U . . .
H6C H 1.179299 0.520353 0.760745 0.054 Uiso 1 1 calc R U . . .
C7 C 1.2329(2) 0.56803(5) 0.64549(9) 0.0252(4) Uani 1 1 d . . . . .
C8 C 1.3759(3) 0.59519(7) 0.66478(11) 0.0363(5) Uani 1 1 d . . . . .
H8A H 1.456414 0.594453 0.636807 0.054 Uiso 1 1 calc R U . . .
H8B H 1.432304 0.588061 0.703603 0.054 Uiso 1 1 calc R U . . .
H8C H 1.330723 0.620512 0.666346 0.054 Uiso 1 1 calc R U . . .
C9 C 1.2207(3) 0.57605(6) 0.53243(9) 0.0269(4) Uani 1 1 d . . . . .
H9 H 1.139303 0.567096 0.498478 0.032 Uiso 1 1 calc R U . . .
C10 C 1.2153(3) 0.61957(6) 0.53101(12) 0.0397(5) Uani 1 1 d . . . . .
H10A H 1.106971 0.628204 0.540487 0.060 Uiso 1 1 calc R U . . .
H10B H 1.229894 0.628337 0.491896 0.060 Uiso 1 1 calc R U . . .
H10C H 1.305845 0.629507 0.559739 0.060 Uiso 1 1 calc R U . . .
C11 C 1.3954(3) 0.55978(7) 0.52471(10) 0.0342(5) Uani 1 1 d . . . . .
H11A H 1.482291 0.571652 0.552713 0.051 Uiso 1 1 calc R U . . .
H11B H 1.417861 0.564639 0.484844 0.051 Uiso 1 1 calc R U . . .
H11C H 1.395936 0.532797 0.531695 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8085(2) 0.54913(5) 0.47536(8) 0.0199(3) Uani 1 1 d . . . . .
C13 C 0.7894(2) 0.58680(5) 0.49213(8) 0.0233(4) Uani 1 1 d . . . . .
H13 H 0.835575 0.595385 0.529873 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6990(3) 0.61124(6) 0.45070(9) 0.0265(4) Uani 1 1 d . . . . .
H14 H 0.683684 0.636657 0.460288 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6320(3) 0.59736(6) 0.39508(9) 0.0278(4) Uani 1 1 d . . . . .
H15 H 0.571035 0.613223 0.366742 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6576(3) 0.55925(6) 0.38238(8) 0.0279(4) Uani 1 1 d . . . . .
H16 H 0.612983 0.550086 0.344827 0.034 Uiso 1 1 calc R U . . .
P2 P -0.22236(5) 0.17745(2) 0.52078(2) 0.01701(10) Uani 1 1 d . . . . .
P3 P -0.01916(6) 0.15698(2) 0.46806(2) 0.01800(10) Uani 1 1 d . . . . .
N4 N 0.04156(18) 0.22585(4) 0.58451(6) 0.0174(3) Uani 1 1 d . . . . .
N5 N -0.10676(19) 0.19229(4) 0.64011(6) 0.0188(3) Uani 1 1 d . . . . .
N6 N -0.3701(2) 0.20605(5) 0.41793(7) 0.0257(3) Uani 1 1 d . . . . .
N7 N -0.1235(2) 0.13937(4) 0.34900(7) 0.0208(3) Uani 1 1 d D . . . .
N8 N -0.27887(19) 0.10740(4) 0.40409(6) 0.0182(3) Uani 1 1 d . . . . .
N9 N 0.1406(2) 0.13004(5) 0.57044(7) 0.0248(3) Uani 1 1 d . . . . .
C17 C -0.0902(2) 0.20081(5) 0.58295(7) 0.0172(3) Uani 1 1 d . . . . .
C18 C -0.2384(3) 0.16773(5) 0.66269(9) 0.0246(4) Uani 1 1 d . . . . .
H18 H -0.220709 0.171283 0.706055 0.029 Uiso 1 1 calc R U . . .
C19 C -0.2082(3) 0.12584(6) 0.65324(11) 0.0360(5) Uani 1 1 d . . . . .
H19A H -0.233562 0.119987 0.611500 0.054 Uiso 1 1 calc R U . . .
H19B H -0.281259 0.111119 0.674935 0.054 Uiso 1 1 calc R U . . .
H19C H -0.090695 0.119782 0.667271 0.054 Uiso 1 1 calc R U . . .
C20 C -0.4175(3) 0.18132(6) 0.64210(10) 0.0316(4) Uani 1 1 d . . . . .
H20A H -0.421951 0.208534 0.645901 0.047 Uiso 1 1 calc R U . . .
H20B H -0.494377 0.169822 0.666130 0.047 Uiso 1 1 calc R U . . .
H20C H -0.450734 0.174311 0.601106 0.047 Uiso 1 1 calc R U . . .
C21 C 0.0160(2) 0.21168(5) 0.67763(8) 0.0219(4) Uani 1 1 d . . . . .
C22 C 0.0288(3) 0.21098(7) 0.74401(9) 0.0322(4) Uani 1 1 d . . . . .
H22A H -0.069923 0.223175 0.755848 0.048 Uiso 1 1 calc R U . . .
H22B H 0.130357 0.224265 0.761229 0.048 Uiso 1 1 calc R U . . .
H22C H 0.034260 0.185056 0.757660 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1099(2) 0.23263(5) 0.64313(8) 0.0208(3) Uani 1 1 d . . . . .
C24 C 0.2539(3) 0.25907(6) 0.66383(9) 0.0272(4) Uani 1 1 d . . . . .
H24A H 0.336342 0.258172 0.636538 0.041 Uiso 1 1 calc R U . . .
H24B H 0.307520 0.251531 0.702822 0.041 Uiso 1 1 calc R U . . .
H24C H 0.210623 0.284556 0.665486 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1024(2) 0.24216(5) 0.53050(8) 0.0224(4) Uani 1 1 d . . . . .
H25 H 0.021596 0.233767 0.496006 0.027 Uiso 1 1 calc R U . . .
C26 C 0.0980(3) 0.28562(6) 0.53067(9) 0.0324(5) Uani 1 1 d . . . . .
H26A H -0.010408 0.294138 0.540304 0.049 Uiso 1 1 calc R U . . .
H26B H 0.113161 0.294958 0.491933 0.049 Uiso 1 1 calc R U . . .
H26C H 0.188379 0.295099 0.559867 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2765(3) 0.22610(6) 0.52256(10) 0.0312(4) Uani 1 1 d . . . . .
H27A H 0.363107 0.237457 0.551289 0.047 Uiso 1 1 calc R U . . .
H27B H 0.300006 0.231688 0.483037 0.047 Uiso 1 1 calc R U . . .
H27C H 0.276460 0.199001 0.528327 0.047 Uiso 1 1 calc R U . . .
C28 C -0.3088(2) 0.21746(5) 0.47353(8) 0.0189(3) Uani 1 1 d . . . . .
C29 C -0.3286(2) 0.25415(5) 0.49483(8) 0.0218(3) Uani 1 1 d . . . . .
H29 H -0.286141 0.260680 0.533960 0.026 Uiso 1 1 calc R U . . .
C029 C -0.0326(3) 0.20620(6) 0.33302(11) 0.0393(5) Uani 1 1 d D . . . .
H02A H -0.151203 0.211282 0.319147 0.059 Uiso 0.908(5) 1 calc R U P C 1
H02B H 0.037504 0.221111 0.310484 0.059 Uiso 0.908(5) 1 calc R U P C 1
H02C H -0.007111 0.212768 0.374494 0.059 Uiso 0.908(5) 1 calc R U P C 1
H02D H -0.142067 0.205762 0.308257 0.059 Uiso 0.092(5) 1 calc R U P C 2
H02E H 0.046202 0.221113 0.314068 0.059 Uiso 0.092(5) 1 calc R U P C 2
H02F H -0.044652 0.217258 0.370967 0.059 Uiso 0.092(5) 1 calc R U P C 2
C30 C -0.4136(2) 0.28069(5) 0.45587(9) 0.0255(4) Uani 1 1 d . . . . .
H30 H -0.428812 0.305513 0.468498 0.031 Uiso 1 1 calc R U . . .
C31 C -0.4756(3) 0.26984(6) 0.39796(9) 0.0289(4) Uani 1 1 d . . . . .
H31 H -0.532002 0.287196 0.370968 0.035 Uiso 1 1 calc R U . . .
C32 C -0.4512(3) 0.23237(6) 0.38127(9) 0.0302(4) Uani 1 1 d . . . . .
H32 H -0.493459 0.225117 0.342448 0.036 Uiso 1 1 calc R U . . .
C33 C -0.1478(2) 0.13255(5) 0.40600(8) 0.0187(3) Uani 1 1 d . . . . .
C34 C -0.3464(2) 0.09250(5) 0.45764(8) 0.0215(4) Uani 1 1 d . . . . .
H34 H -0.267365 0.100977 0.492533 0.026 Uiso 1 1 calc R U . . .
C35 C -0.5206(3) 0.10974(6) 0.46320(9) 0.0289(4) Uani 1 1 d . . . . .
H35A H -0.517193 0.136735 0.456663 0.043 Uiso 1 1 calc R U . . .
H35B H -0.548303 0.104878 0.502425 0.043 Uiso 1 1 calc R U . . .
H35C H -0.606243 0.098467 0.434006 0.043 Uiso 1 1 calc R U . . .
C36 C -0.3479(3) 0.04904(6) 0.45930(9) 0.0310(4) Uani 1 1 d . . . . .
H36A H -0.444169 0.039717 0.432436 0.046 Uiso 1 1 calc R U . . .
H36B H -0.356554 0.040602 0.499077 0.046 Uiso 1 1 calc R U . . .
H36C H -0.243908 0.039456 0.447432 0.046 Uiso 1 1 calc R U . . .
C37 C -0.3388(2) 0.09882(5) 0.34528(8) 0.0220(4) Uani 1 1 d . . . . .
C38 C -0.4795(3) 0.07135(6) 0.32455(9) 0.0291(4) Uani 1 1 d . . . . .
H38A H -0.434822 0.045869 0.326819 0.044 Uiso 1 1 calc R U . . .
H38B H -0.526461 0.077038 0.284032 0.044 Uiso 1 1 calc R U . . .
H38C H -0.567754 0.073491 0.349485 0.044 Uiso 1 1 calc R U . . .
C39 C -0.2402(3) 0.11853(5) 0.31106(8) 0.0234(4) Uani 1 1 d . . . . .
C40 C -0.2395(3) 0.11668(6) 0.24530(9) 0.0319(4) Uani 1 1 d . . . . .
H40A H -0.244786 0.142013 0.229170 0.048 Uiso 1 1 calc R U . . .
H40B H -0.336982 0.102369 0.227137 0.048 Uiso 1 1 calc R U . . .
H40C H -0.136413 0.104452 0.237265 0.048 Uiso 1 1 calc R U . . .
C41A C 0.0035(3) 0.16440(6) 0.32508(11) 0.0247(5) Uani 0.908(5) 1 d D . P C 1
H41A H -0.010809 0.159885 0.281949 0.030 Uiso 0.908(5) 1 calc R U P C 1
C41B C 0.038(2) 0.1639(4) 0.3426(12) 0.0247(5) Uani 0.092(5) 1 d D . P C 2
H41B H 0.098056 0.164644 0.383585 0.030 Uiso 0.092(5) 1 calc R U P C 2
C42A C 0.1860(3) 0.15312(7) 0.34882(10) 0.0295(5) Uani 0.908(5) 1 d D . P C 1
H42A H 0.212495 0.160838 0.389764 0.044 Uiso 0.908(5) 1 calc R U P C 1
H42B H 0.263103 0.165387 0.325680 0.044 Uiso 0.908(5) 1 calc R U P C 1
H42C H 0.197934 0.125985 0.346042 0.044 Uiso 0.908(5) 1 calc R U P C 1
C42B C 0.163(3) 0.1425(6) 0.3099(10) 0.0295(5) Uani 0.092(5) 1 d D . P C 2
H42D H 0.173888 0.116810 0.324304 0.044 Uiso 0.092(5) 1 calc R U P C 2
H42E H 0.272676 0.154855 0.316786 0.044 Uiso 0.092(5) 1 calc R U P C 2
H42F H 0.121506 0.142434 0.267946 0.044 Uiso 0.092(5) 1 calc R U P C 2
C43 C 0.0699(2) 0.11759(5) 0.51637(8) 0.0199(3) Uani 1 1 d . . . . .
C44 C 0.0801(2) 0.08005(5) 0.49742(9) 0.0253(4) Uani 1 1 d . . . . .
H44 H 0.032483 0.072726 0.459154 0.030 Uiso 1 1 calc R U . . .
C45 C 0.1634(3) 0.05391(6) 0.53737(10) 0.0314(4) Uani 1 1 d . . . . .
H45 H 0.171163 0.028490 0.526487 0.038 Uiso 1 1 calc R U . . .
C46 C 0.2350(3) 0.06602(6) 0.59359(10) 0.0320(4) Uani 1 1 d . . . . .
H46 H 0.290982 0.048915 0.621092 0.038 Uiso 1 1 calc R U . . .
C47 C 0.2216(3) 0.10412(6) 0.60808(9) 0.0301(4) Uani 1 1 d . . . . .
H47 H 0.271090 0.112178 0.645755 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.412(2) . ?
S1 O2 1.436(2) . ?
S1 O3 1.4233(18) . ?
S1 C48 1.822(2) . ?
F1 C48 1.310(3) . ?
F2 C48 1.323(3) . ?
F3 C48 1.324(3) . ?
S2A O4A 1.442(3) . ?
S2A O5A 1.449(3) . ?
S2A O6A 1.438(2) . ?
S2A C49B 1.829(3) . ?
S2B O4B 1.455(10) . ?
S2B O5B 1.407(8) . ?
S2B O6B 1.330(10) . ?
S2B C49A 1.792(13) . ?
F4A C49A 1.286(15) . ?
F4B C49B 1.313(8) . ?
F5A C49A 1.367(18) . ?
F5B C49B 1.335(6) . ?
F6A C49A 1.335(16) . ?
F6B C49B 1.350(4) . ?
S3A O7A 1.425(9) . ?
S3A O8A 1.520(10) . ?
S3A O9A 1.448(8) . ?
S3A C50B 1.791(14) . ?
S3B O7B 1.457(3) . ?
S3B O8B 1.443(2) . ?
S3B O9B 1.441(2) . ?
S3B C50A 1.814(4) . ?
F7A C50A 1.326(4) . ?
F7B C50B 1.315(14) . ?
F8A C50A 1.341(4) . ?
F8B C50B 1.370(16) . ?
F9A C50A 1.332(4) . ?
F9B C50B 1.334(16) . ?
P1 P1 2.2520(9) 3_766 ?
P1 C1 1.8247(18) . ?
P1 C12 1.8361(18) . ?
N1 C1 1.356(2) . ?
N1 C2 1.494(2) . ?
N1 C5 1.374(3) . ?
N2 C1 1.352(2) . ?
N2 C7 1.384(2) . ?
N2 C9 1.485(2) . ?
N3 C12 1.345(2) . ?
N3 C16 1.343(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.498(3) . ?
C2 C4 1.512(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.493(3) . ?
C5 C7 1.360(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.494(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9800 . ?
C9 C10 1.528(3) . ?
C9 C11 1.525(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 . ?
C12 C13 1.390(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9300 . ?
P2 P3 2.2496(6) . ?
P2 C17 1.8225(18) . ?
P2 C28 1.8367(18) . ?
P3 C33 1.8252(18) . ?
P3 C43 1.8392(18) . ?
N4 C17 1.358(2) . ?
N4 C23 1.380(2) . ?
N4 C25 1.491(2) . ?
N5 C17 1.353(2) . ?
N5 C18 1.495(2) . ?
N5 C21 1.374(2) . ?
N6 C28 1.343(2) . ?
N6 C32 1.341(3) . ?
N7 C33 1.353(2) . ?
N7 C39 1.376(2) . ?
N7 C41A 1.492(3) . ?
N7 C41B 1.562(17) . ?
N8 C33 1.356(2) . ?
N8 C34 1.488(2) . ?
N8 C37 1.381(2) . ?
N9 C43 1.344(2) . ?
N9 C47 1.344(3) . ?
C18 H18 0.9800 . ?
C18 C19 1.509(3) . ?
C18 C20 1.501(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 C22 1.493(3) . ?
C21 C23 1.366(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.490(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.526(3) . ?
C25 C27 1.519(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.392(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(3) . ?
C029 H02A 0.9600 . ?
C029 H02B 0.9600 . ?
C029 H02C 0.9600 . ?
C029 H02D 0.9600 . ?
C029 H02E 0.9600 . ?
C029 H02F 0.9600 . ?
C029 C41A 1.510(3) . ?
C029 C41B 1.590(16) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(3) . ?
C32 H32 0.9300 . ?
C34 H34 0.9800 . ?
C34 C35 1.524(3) . ?
C34 C36 1.526(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.495(3) . ?
C37 C39 1.362(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.492(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41A H41A 0.9800 . ?
C41A C42A 1.515(3) . ?
C41B H41B 0.9800 . ?
C41B C42B 1.513(17) . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
C43 C44 1.392(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.386(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(3) . ?
C47 H47 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
O1 S1 O2 116.39(19) . . ?
O1 S1 O3 115.76(17) . . ?
O1 S1 C48 102.29(12) . . ?
O2 S1 C48 102.77(11) . . ?
O3 S1 O2 113.39(13) . . ?
O3 S1 C48 103.60(12) . . ?
F1 C48 S1 112.30(19) . . ?
F1 C48 F2 107.0(2) . . ?
F1 C48 F3 106.0(2) . . ?
F2 C48 S1 112.83(16) . . ?
F2 C48 F3 106.8(2) . . ?
F3 C48 S1 111.56(16) . . ?
O4A S2A O5A 119.81(17) . . ?
O4A S2A C49B 102.88(17) . . ?
O5A S2A C49B 101.88(17) . . ?
O6A S2A O4A 112.28(13) . . ?
O6A S2A O5A 114.11(15) . . ?
O6A S2A C49B 102.94(16) . . ?
O4B S2B C49A 105.7(7) . . ?
O5B S2B O4B 118.9(5) . . ?
O5B S2B C49A 105.4(6) . . ?
O6B S2B O4B 109.7(7) . . ?
O6B S2B O5B 108.3(6) . . ?
O6B S2B C49A 108.3(7) . . ?
F4A C49A S2B 114.3(11) . . ?
F4A C49A F5A 104(3) . . ?
F4A C49A F6A 109.8(18) . . ?
F5A C49A S2B 111(2) . . ?
F6A C49A S2B 110.6(14) . . ?
F6A C49A F5A 107(2) . . ?
F4B C49B S2A 113.6(6) . . ?
F4B C49B F5B 109.2(7) . . ?
F4B C49B F6B 105.4(7) . . ?
F5B C49B S2A 110.3(4) . . ?
F5B C49B F6B 107.7(5) . . ?
F6B C49B S2A 110.3(3) . . ?
O7A S3A O8A 104.6(6) . . ?
O7A S3A O9A 113.9(6) . . ?
O7A S3A C50B 102.2(7) . . ?
O8A S3A C50B 103.5(8) . . ?
O9A S3A O8A 125.3(6) . . ?
O9A S3A C50B 104.5(7) . . ?
O7B S3B C50A 99.76(17) . . ?
O8B S3B O7B 117.31(14) . . ?
O8B S3B C50A 102.30(15) . . ?
O9B S3B O7B 115.96(18) . . ?
O9B S3B O8B 114.41(14) . . ?
O9B S3B C50A 103.54(16) . . ?
F7A C50A S3B 111.2(2) . . ?
F7A C50A F8A 108.2(3) . . ?
F7A C50A F9A 106.6(3) . . ?
F8A C50A S3B 112.4(3) . . ?
F9A C50A S3B 112.7(2) . . ?
F9A C50A F8A 105.4(3) . . ?
F7B C50B S3A 112.8(12) . . ?
F7B C50B F8B 106.6(14) . . ?
F7B C50B F9B 104.3(15) . . ?
F8B C50B S3A 109.8(11) . . ?
F9B C50B S3A 114.8(11) . . ?
F9B C50B F8B 108.1(13) . . ?
C1 P1 P1 100.73(6) . 3_766 ?
C1 P1 C12 104.62(8) . . ?
C12 P1 P1 99.56(6) . 3_766 ?
C1 N1 C2 128.35(16) . . ?
C1 N1 C5 109.14(16) . . ?
C5 N1 C2 122.35(16) . . ?
C1 N2 C7 109.31(16) . . ?
C1 N2 C9 123.99(15) . . ?
C7 N2 C9 126.68(16) . . ?
C16 N3 C12 117.12(17) . . ?
N1 C1 P1 120.91(13) . . ?
N2 C1 P1 131.75(14) . . ?
N2 C1 N1 107.07(15) . . ?
N1 C2 H2 105.2 . . ?
N1 C2 C3 111.73(17) . . ?
N1 C2 C4 113.52(17) . . ?
C3 C2 H2 105.2 . . ?
C3 C2 C4 114.9(2) . . ?
C4 C2 H2 105.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
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 . . ?
N1 C5 C6 123.68(19) . . ?
C7 C5 N1 107.67(16) . . ?
C7 C5 C6 128.60(19) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 125.71(19) . . ?
C5 C7 N2 106.80(17) . . ?
C5 C7 C8 127.41(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 . . ?
N2 C9 H9 106.9 . . ?
N2 C9 C10 111.84(18) . . ?
N2 C9 C11 110.65(16) . . ?
C10 C9 H9 106.9 . . ?
C11 C9 H9 106.9 . . ?
C11 C9 C10 113.22(18) . . ?
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 P1 111.01(13) . . ?
N3 C12 C13 123.78(17) . . ?
C13 C12 P1 124.73(14) . . ?
C12 C13 H13 121.1 . . ?
C12 C13 C14 117.89(18) . . ?
C14 C13 H13 121.1 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.29(18) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.70(18) . . ?
C16 C15 H15 120.7 . . ?
N3 C16 C15 123.22(18) . . ?
N3 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C17 P2 P3 100.45(6) . . ?
C17 P2 C28 103.29(8) . . ?
C28 P2 P3 99.69(6) . . ?
C33 P3 P2 101.48(6) . . ?
C33 P3 C43 103.17(8) . . ?
C43 P3 P2 99.49(6) . . ?
C17 N4 C23 109.19(14) . . ?
C17 N4 C25 124.22(14) . . ?
C23 N4 C25 126.57(15) . . ?
C17 N5 C18 128.46(15) . . ?
C17 N5 C21 109.02(15) . . ?
C21 N5 C18 122.46(15) . . ?
C32 N6 C28 116.78(17) . . ?
C33 N7 C39 109.17(15) . . ?
C33 N7 C41A 130.15(17) . . ?
C33 N7 C41B 114.5(10) . . ?
C39 N7 C41A 120.68(16) . . ?
C39 N7 C41B 135.8(10) . . ?
C33 N8 C34 124.30(15) . . ?
C33 N8 C37 109.06(15) . . ?
C37 N8 C34 126.63(15) . . ?
C47 N9 C43 117.09(17) . . ?
N4 C17 P2 131.49(13) . . ?
N5 C17 P2 121.10(13) . . ?
N5 C17 N4 107.27(15) . . ?
N5 C18 H18 105.3 . . ?
N5 C18 C19 112.43(16) . . ?
N5 C18 C20 112.31(16) . . ?
C19 C18 H18 105.3 . . ?
C20 C18 H18 105.3 . . ?
C20 C18 C19 115.22(18) . . ?
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 . . ?
N5 C21 C22 123.71(17) . . ?
C23 C21 N5 107.76(15) . . ?
C23 C21 C22 128.38(18) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 C24 125.83(17) . . ?
C21 C23 N4 106.75(15) . . ?
C21 C23 C24 127.38(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 H25 106.8 . . ?
N4 C25 C26 111.82(15) . . ?
N4 C25 C27 110.95(16) . . ?
C26 C25 H25 106.8 . . ?
C27 C25 H25 106.8 . . ?
C27 C25 C26 113.11(17) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 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 . . ?
N6 C28 P2 111.83(13) . . ?
N6 C28 C29 123.89(17) . . ?
C29 C28 P2 123.79(14) . . ?
C28 C29 H29 121.0 . . ?
C30 C29 C28 117.94(17) . . ?
C30 C29 H29 121.0 . . ?
H02A C029 H02B 109.5 . . ?
H02A C029 H02C 109.5 . . ?
H02B C029 H02C 109.5 . . ?
H02D C029 H02E 109.5 . . ?
H02D C029 H02F 109.5 . . ?
H02E C029 H02F 109.5 . . ?
C41A C029 H02A 109.5 . . ?
C41A C029 H02B 109.5 . . ?
C41A C029 H02C 109.5 . . ?
C41B C029 H02D 109.5 . . ?
C41B C029 H02E 109.5 . . ?
C41B C029 H02F 109.5 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.34(18) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118.29(18) . . ?
C32 C31 H31 120.9 . . ?
N6 C32 C31 123.75(18) . . ?
N6 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
N7 C33 P3 120.84(13) . . ?
N7 C33 N8 107.23(15) . . ?
N8 C33 P3 131.90(13) . . ?
N8 C34 H34 106.9 . . ?
N8 C34 C35 111.13(15) . . ?
N8 C34 C36 112.11(15) . . ?
C35 C34 H34 106.9 . . ?
C35 C34 C36 112.62(16) . . ?
C36 C34 H34 106.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N8 C37 C38 125.42(17) . . ?
C39 C37 N8 107.08(16) . . ?
C39 C37 C38 127.43(17) . . ?
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 . . ?
N7 C39 C40 123.29(18) . . ?
C37 C39 N7 107.44(16) . . ?
C37 C39 C40 129.04(18) . . ?
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 . . ?
N7 C41A C029 112.38(18) . . ?
N7 C41A H41A 106.2 . . ?
N7 C41A C42A 111.76(18) . . ?
C029 C41A H41A 106.2 . . ?
C029 C41A C42A 113.4(2) . . ?
C42A C41A H41A 106.2 . . ?
N7 C41B C029 104.6(10) . . ?
N7 C41B H41B 102.5 . . ?
C029 C41B H41B 102.5 . . ?
C42B C41B N7 111.7(14) . . ?
C42B C41B C029 129.5(16) . . ?
C42B C41B H41B 102.5 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
N9 C43 P3 111.78(13) . . ?
N9 C43 C44 123.65(17) . . ?
C44 C43 P3 124.22(14) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 C43 117.92(19) . . ?
C45 C44 H44 121.0 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.34(19) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 120.7 . . ?
C45 C46 C47 118.69(19) . . ?
C47 C46 H46 120.7 . . ?
N9 C47 C46 123.3(2) . . ?
N9 C47 H47 118.4 . . ?
C46 C47 H47 118.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 C48 F1 177.5(2) . . . . ?
O1 S1 C48 F2 -61.5(2) . . . . ?
O1 S1 C48 F3 58.6(2) . . . . ?
O2 S1 C48 F1 56.4(2) . . . . ?
O2 S1 C48 F2 177.43(19) . . . . ?
O2 S1 C48 F3 -62.4(2) . . . . ?
O3 S1 C48 F1 -61.8(2) . . . . ?
O3 S1 C48 F2 59.2(2) . . . . ?
O3 S1 C48 F3 179.33(19) . . . . ?
O4A S2A C49B F4B -170.9(7) . . . . ?
O4A S2A C49B F5B -47.9(5) . . . . ?
O4A S2A C49B F6B 71.0(3) . . . . ?
O4B S2B C49A F4A 54.9(14) . . . . ?
O4B S2B C49A F5A -62(3) . . . . ?
O4B S2B C49A F6A 179.4(14) . . . . ?
O5A S2A C49B F4B 64.4(8) . . . . ?
O5A S2A C49B F5B -172.6(5) . . . . ?
O5A S2A C49B F6B -53.7(3) . . . . ?
O5B S2B C49A F4A -178.3(11) . . . . ?
O5B S2B C49A F5A 65(3) . . . . ?
O5B S2B C49A F6A -53.8(15) . . . . ?
O6A S2A C49B F4B -54.1(7) . . . . ?
O6A S2A C49B F5B 68.9(5) . . . . ?
O6A S2A C49B F6B -172.2(2) . . . . ?
O6B S2B C49A F4A -62.6(14) . . . . ?
O6B S2B C49A F5A -180(3) . . . . ?
O6B S2B C49A F6A 61.9(16) . . . . ?
O7A S3A C50B F7B -171.9(14) . . . . ?
O7A S3A C50B F8B 69.4(12) . . . . ?
O7A S3A C50B F9B -52.6(13) . . . . ?
O7B S3B C50A F7A 63.5(3) . . . . ?
O7B S3B C50A F8A -175.1(3) . . . . ?
O7B S3B C50A F9A -56.2(3) . . . . ?
O8A S3A C50B F7B -63.4(15) . . . . ?
O8A S3A C50B F8B 177.9(11) . . . . ?
O8A S3A C50B F9B 55.9(13) . . . . ?
O8B S3B C50A F7A -57.5(3) . . . . ?
O8B S3B C50A F8A 64.0(3) . . . . ?
O8B S3B C50A F9A -177.1(2) . . . . ?
O9A S3A C50B F7B 69.1(15) . . . . ?
O9A S3A C50B F8B -49.6(12) . . . . ?
O9A S3A C50B F9B -171.6(11) . . . . ?
O9B S3B C50A F7A -176.6(3) . . . . ?
O9B S3B C50A F8A -55.2(3) . . . . ?
O9B S3B C50A F9A 63.7(3) . . . . ?
P1 P1 C1 N1 -126.25(14) 3_766 . . . ?
P1 P1 C1 N2 47.00(18) 3_766 . . . ?
P1 P1 C12 N3 60.68(13) 3_766 . . . ?
P1 P1 C12 C13 -127.04(15) 3_766 . . . ?
P1 C12 C13 C14 -171.88(14) . . . . ?
N1 C5 C7 N2 -0.2(2) . . . . ?
N1 C5 C7 C8 176.76(19) . . . . ?
N3 C12 C13 C14 -0.6(3) . . . . ?
C1 P1 C12 N3 164.50(13) . . . . ?
C1 P1 C12 C13 -23.22(18) . . . . ?
C1 N1 C2 C3 -60.3(3) . . . . ?
C1 N1 C2 C4 71.6(3) . . . . ?
C1 N1 C5 C6 178.42(18) . . . . ?
C1 N1 C5 C7 0.6(2) . . . . ?
C1 N2 C7 C5 -0.3(2) . . . . ?
C1 N2 C7 C8 -177.32(18) . . . . ?
C1 N2 C9 C10 122.7(2) . . . . ?
C1 N2 C9 C11 -110.0(2) . . . . ?
C2 N1 C1 P1 -10.6(3) . . . . ?
C2 N1 C1 N2 174.65(17) . . . . ?
C2 N1 C5 C6 2.6(3) . . . . ?
C2 N1 C5 C7 -175.17(17) . . . . ?
C5 N1 C1 P1 173.93(13) . . . . ?
C5 N1 C1 N2 -0.8(2) . . . . ?
C5 N1 C2 C3 114.7(2) . . . . ?
C5 N1 C2 C4 -113.5(2) . . . . ?
C6 C5 C7 N2 -177.84(19) . . . . ?
C6 C5 C7 C8 -0.9(3) . . . . ?
C7 N2 C1 P1 -173.25(14) . . . . ?
C7 N2 C1 N1 0.7(2) . . . . ?
C7 N2 C9 C10 -58.9(2) . . . . ?
C7 N2 C9 C11 68.3(2) . . . . ?
C9 N2 C1 P1 5.4(3) . . . . ?
C9 N2 C1 N1 179.30(16) . . . . ?
C9 N2 C7 C5 -178.88(17) . . . . ?
C9 N2 C7 C8 4.1(3) . . . . ?
C12 P1 C1 N1 130.80(15) . . . . ?
C12 P1 C1 N2 -55.95(19) . . . . ?
C12 N3 C16 C15 -0.9(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 N3 0.5(3) . . . . ?
C16 N3 C12 P1 173.29(15) . . . . ?
C16 N3 C12 C13 0.9(3) . . . . ?
P2 P3 C33 N7 131.44(14) . . . . ?
P2 P3 C33 N8 -46.05(18) . . . . ?
P2 P3 C43 N9 -63.11(13) . . . . ?
P2 P3 C43 C44 123.53(15) . . . . ?
P2 C28 C29 C30 -172.70(14) . . . . ?
P3 P2 C17 N4 47.18(17) . . . . ?
P3 P2 C17 N5 -127.92(13) . . . . ?
P3 P2 C28 N6 59.30(13) . . . . ?
P3 P2 C28 C29 -128.46(15) . . . . ?
P3 C43 C44 C45 174.66(15) . . . . ?
N5 C21 C23 N4 0.4(2) . . . . ?
N5 C21 C23 C24 178.13(17) . . . . ?
N6 C28 C29 C30 -1.4(3) . . . . ?
N8 C37 C39 N7 -1.0(2) . . . . ?
N8 C37 C39 C40 173.56(19) . . . . ?
N9 C43 C44 C45 2.1(3) . . . . ?
C17 P2 C28 N6 162.56(13) . . . . ?
C17 P2 C28 C29 -25.20(17) . . . . ?
C17 N4 C23 C21 -0.8(2) . . . . ?
C17 N4 C23 C24 -178.59(17) . . . . ?
C17 N4 C25 C26 123.22(18) . . . . ?
C17 N4 C25 C27 -109.48(19) . . . . ?
C17 N5 C18 C19 74.3(2) . . . . ?
C17 N5 C18 C20 -57.6(2) . . . . ?
C17 N5 C21 C22 176.02(18) . . . . ?
C17 N5 C21 C23 0.1(2) . . . . ?
C18 N5 C17 P2 -7.4(2) . . . . ?
C18 N5 C17 N4 176.43(16) . . . . ?
C18 N5 C21 C22 -1.3(3) . . . . ?
C18 N5 C21 C23 -177.16(16) . . . . ?
C21 N5 C17 P2 175.51(12) . . . . ?
C21 N5 C17 N4 -0.65(19) . . . . ?
C21 N5 C18 C19 -109.0(2) . . . . ?
C21 N5 C18 C20 119.09(19) . . . . ?
C22 C21 C23 N4 -175.20(19) . . . . ?
C22 C21 C23 C24 2.5(3) . . . . ?
C23 N4 C17 P2 -174.68(14) . . . . ?
C23 N4 C17 N5 0.93(19) . . . . ?
C23 N4 C25 C26 -58.4(2) . . . . ?
C23 N4 C25 C27 68.9(2) . . . . ?
C25 N4 C17 P2 3.9(3) . . . . ?
C25 N4 C17 N5 179.53(15) . . . . ?
C25 N4 C23 C21 -179.41(16) . . . . ?
C25 N4 C23 C24 2.8(3) . . . . ?
C28 P2 C17 N4 -55.50(18) . . . . ?
C28 P2 C17 N5 129.40(14) . . . . ?
C28 N6 C32 C31 -0.7(3) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C29 C30 C31 C32 0.6(3) . . . . ?
C30 C31 C32 N6 -0.4(3) . . . . ?
C32 N6 C28 P2 173.83(15) . . . . ?
C32 N6 C28 C29 1.6(3) . . . . ?
C33 P3 C43 N9 -167.37(13) . . . . ?
C33 P3 C43 C44 19.27(18) . . . . ?
C33 N7 C39 C37 0.5(2) . . . . ?
C33 N7 C39 C40 -174.46(18) . . . . ?
C33 N7 C41A C029 -69.9(3) . . . . ?
C33 N7 C41A C42A 58.9(3) . . . . ?
C33 N7 C41B C029 -96.2(13) . . . . ?
C33 N7 C41B C42B 119.5(17) . . . . ?
C33 N8 C34 C35 107.26(19) . . . . ?
C33 N8 C34 C36 -125.71(18) . . . . ?
C33 N8 C37 C38 178.25(18) . . . . ?
C33 N8 C37 C39 1.2(2) . . . . ?
C34 N8 C33 P3 -2.1(3) . . . . ?
C34 N8 C33 N7 -179.86(15) . . . . ?
C34 N8 C37 C38 -2.8(3) . . . . ?
C34 N8 C37 C39 -179.87(16) . . . . ?
C37 N8 C33 P3 176.88(14) . . . . ?
C37 N8 C33 N7 -0.86(19) . . . . ?
C37 N8 C34 C35 -71.6(2) . . . . ?
C37 N8 C34 C36 55.5(2) . . . . ?
C38 C37 C39 N7 -178.01(18) . . . . ?
C38 C37 C39 C40 -3.5(3) . . . . ?
C39 N7 C33 P3 -177.81(13) . . . . ?
C39 N7 C33 N8 0.2(2) . . . . ?
C39 N7 C41A C029 110.3(2) . . . . ?
C39 N7 C41A C42A -120.9(2) . . . . ?
C39 N7 C41B C029 93.4(12) . . . . ?
C39 N7 C41B C42B -51(2) . . . . ?
C41A N7 C33 P3 2.4(3) . . . . ?
C41A N7 C33 N8 -179.57(18) . . . . ?
C41A N7 C39 C37 -179.69(17) . . . . ?
C41A N7 C39 C40 5.4(3) . . . . ?
C41B N7 C33 P3 9.3(7) . . . . ?
C41B N7 C33 N8 -172.7(7) . . . . ?
C41B N7 C39 C37 171.2(9) . . . . ?
C41B N7 C39 C40 -3.7(10) . . . . ?
C43 P3 C33 N7 -125.84(15) . . . . ?
C43 P3 C33 N8 56.67(19) . . . . ?
C43 N9 C47 C46 0.2(3) . . . . ?
C43 C44 C45 C46 -1.0(3) . . . . ?
C44 C45 C46 C47 -0.3(3) . . . . ?
C45 C46 C47 N9 0.8(3) . . . . ?
C47 N9 C43 P3 -175.04(14) . . . . ?
C47 N9 C43 C44 -1.6(3) . . . . ?

_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 1.878
_oxdiff_exptl_absorpt_empirical_full_min 0.810
####################################################################### 
# 
# 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_jjw0957
_database_code_depnum_ccdc_archive 'CCDC 2524562'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2026-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H31 Cl N2 P, C F3 O3 S'
_chemical_formula_sum            'C18 H31 Cl F3 N2 O3 P S'
_chemical_formula_weight         478.93
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H124 Cl4 F12 N8 O12 P4 S4 '
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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   12.93012(14)
_cell_length_b                   10.76679(12)
_cell_length_c                   16.9595(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2361.03(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15301
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3340
_cell_measurement_theta_min      4.8550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.300
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.633
_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    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -6 5 0.0407
2 6 -4 0.0526
5 0 9 0.0532
-7 1 5 0.0758
-8 2 -2 0.0781
2 0 -11 0.0770
7 -2 -5 0.0757
-4 -5 -7 0.0889
0 4 -9 0.0791
-7 -4 0 0.0695
-4 4 -8 0.0793

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.102
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 -6.0000 5.0000 -0.6411 0.3229 0.6649
2.0000 6.0000 -4.0000 0.5781 -0.2094 -0.7397
5.0000 0.0000 9.0000 -0.6625 0.5981 -0.4763
-7.0000 1.0000 5.0000 -0.5700 -0.7668 0.0943
-8.0000 2.0000 -2.0000 0.0445 -0.9915 0.1983
2.0000 -0.0000 -11.0000 1.0026 0.1268 0.1817
7.0000 -2.0000 -5.0000 0.5395 0.8318 0.0295
-4.0000 -5.0000 -7.0000 0.3600 -0.1519 0.9951
-0.0000 4.0000 -9.0000 0.9036 -0.3294 -0.2659
-7.0000 -4.0000 -0.0000 -0.2886 -0.4803 0.8409
-4.0000 4.0000 -8.0000 0.7216 -0.7447 -0.0939

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23232
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.812
_diffrn_reflns_theta_min         4.865
_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 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  40.00   0.50    2.50    --  -38.50  19.00 120.00  230
  2  ω     23.00  98.00   0.50    2.50    --   42.50-125.00  60.00  150
  3  ω      1.00  82.00   0.50    2.50    --   42.50 -99.00   0.00  162
  4  ω     37.00 142.00   0.50   10.00    --  111.00 -77.00 150.00  210
  5  ω     94.00 178.00   0.50   10.00    --  111.00 125.00  60.00  168
  6  ω     40.00 135.00   0.50   10.00    --  111.00 -45.00-180.00  190
  7  ω     94.00 178.00   0.50   10.00    --  111.00 125.00-120.00  168
  8  ω     87.00 178.00   0.50   10.00    --  111.00  30.00-180.00  182
  9  ω     30.00 109.00   0.50   10.00    --  111.00 -94.00 120.00  158
 10  ω     80.00 178.00   0.50   10.00    --  111.00  77.00 -30.00  196
 11  ω     39.00 121.00   0.50   10.00    --  111.00-125.00  30.00  164
 12  ω     41.00 139.00   0.50   10.00    --  111.00 -61.00 120.00  196
 13  ω     30.00 109.00   0.50   10.00    --  111.00 -94.00 -30.00  158
 14  ω     16.00 113.00   0.50    2.50    --   42.50  57.00-180.00  194
 15  ω     11.00 116.00   0.50    2.50    --   42.50  77.00  60.00  210
 16  ω     16.00 113.00   0.50    2.50    --   42.50  57.00 -30.00  194
 17  ω     87.00 112.00   0.50   10.00    --  111.00  45.00 -60.00   50
 18  ω     87.00 178.00   0.50   10.00    --  111.00  30.00  60.00  182
 19  ω     87.00 178.00   0.50   10.00    --  111.00  30.00-120.00  182
;
_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      0.0237793000
_diffrn_orient_matrix_UB_12      0.0305324000
_diffrn_orient_matrix_UB_13      -0.0868254000
_diffrn_orient_matrix_UB_21      0.1057614000
_diffrn_orient_matrix_UB_22      -0.0650171000
_diffrn_orient_matrix_UB_23      0.0077042000
_diffrn_orient_matrix_UB_31      -0.0493679000
_diffrn_orient_matrix_UB_32      -0.1238282000
_diffrn_orient_matrix_UB_33      -0.0254938000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.894
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                4812
_reflns_number_total             4871
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 2186 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+1.7235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1081
_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. Others
 Sof(Cl1B)=Sof(P1B)=1-FVAR(1)
 Sof(Cl1)=Sof(P1)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C12(H12)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.60056(7) 0.45706(9) 0.36733(5) 0.0258(2) Uani 0.943(4) 1 d . . P A 1
Cl1B Cl 0.5904(18) 0.548(2) 0.3783(15) 0.050(6) Uiso 0.057(4) 1 d . . P A 2
P1 P 0.50580(7) 0.55859(9) 0.44233(6) 0.0210(2) Uani 0.943(4) 1 d . . P A 1
P1B P 0.489(2) 0.460(3) 0.4565(19) 0.058(8) Uiso 0.057(4) 1 d . . P A 2
N1 N 0.3197(2) 0.6271(3) 0.37319(18) 0.0224(6) Uani 1 1 d . . . . .
N2 N 0.3323(2) 0.4253(3) 0.37037(19) 0.0244(6) Uani 1 1 d . . . . .
C1 C 0.3797(3) 0.5303(3) 0.3952(2) 0.0222(7) Uani 1 1 d . . . . .
C2 C 0.2332(3) 0.5835(4) 0.3350(2) 0.0236(7) Uani 1 1 d . . . . .
C3 C 0.2414(3) 0.4569(4) 0.3325(2) 0.0261(7) Uani 1 1 d . . . . .
C4 C 0.1469(3) 0.6622(4) 0.3049(2) 0.0293(8) Uani 1 1 d . . . . .
H4A H 0.128933 0.723035 0.343935 0.044 Uiso 1 1 calc R U . . .
H4B H 0.087931 0.610859 0.293978 0.044 Uiso 1 1 calc R U . . .
H4C H 0.168357 0.703353 0.257419 0.044 Uiso 1 1 calc R U . . .
C5 C 0.1665(3) 0.3674(4) 0.2974(3) 0.0345(9) Uani 1 1 d . . . . .
H5A H 0.194869 0.333607 0.249678 0.052 Uiso 1 1 calc R U . . .
H5B H 0.102887 0.409597 0.285723 0.052 Uiso 1 1 calc R U . . .
H5C H 0.153438 0.301405 0.334110 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3443(3) 0.7597(3) 0.3930(2) 0.0271(8) Uani 1 1 d . . . . .
H6 H 0.416790 0.761445 0.409742 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3360(3) 0.8455(4) 0.3216(2) 0.0321(8) Uani 1 1 d . . . . .
H7A H 0.370077 0.807987 0.277353 0.048 Uiso 1 1 calc R U . . .
H7B H 0.368193 0.923598 0.333526 0.048 Uiso 1 1 calc R U . . .
H7C H 0.264410 0.858846 0.309160 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2803(3) 0.8005(4) 0.4637(2) 0.0317(8) Uani 1 1 d . . . . .
H8A H 0.295259 0.885777 0.475747 0.048 Uiso 1 1 calc R U . . .
H8B H 0.297107 0.749575 0.508393 0.048 Uiso 1 1 calc R U . . .
H8C H 0.208061 0.791956 0.451722 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3719(3) 0.2980(3) 0.3878(2) 0.0278(7) Uani 1 1 d . . . . .
H9 H 0.442269 0.307786 0.408379 0.033 Uiso 1 1 calc R U . B 1
C10 C 0.3799(4) 0.2171(4) 0.3142(3) 0.0360(9) Uani 1 1 d . . . . .
H10A H 0.312053 0.189975 0.298828 0.054 Uiso 1 1 calc R U . . .
H10B H 0.422340 0.146030 0.325211 0.054 Uiso 1 1 calc R U . . .
H10C H 0.410233 0.264310 0.272101 0.054 Uiso 1 1 calc R U . . .
C11 C 0.3081(3) 0.2393(4) 0.4531(3) 0.0326(8) Uani 1 1 d . . . . .
H11A H 0.309737 0.291715 0.498888 0.049 Uiso 1 1 calc R U . . .
H11B H 0.336338 0.159398 0.466072 0.049 Uiso 1 1 calc R U . . .
H11C H 0.237947 0.229701 0.435652 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5035(3) 0.4601(4) 0.5304(2) 0.0251(8) Uani 1 1 d . . . A 1
H12 H 0.488391 0.374160 0.515189 0.030 Uiso 1 1 calc R U . A 1
C13 C 0.4187(3) 0.5079(4) 0.5864(2) 0.0309(8) Uani 1 1 d . . . . .
H13A H 0.432004 0.593840 0.600115 0.037 Uiso 1 1 calc R U . A 1
H13B H 0.351798 0.503399 0.560605 0.037 Uiso 1 1 calc R U . A 1
C14 C 0.4181(4) 0.4281(5) 0.6606(3) 0.0371(9) Uani 1 1 d . . . . .
H14A H 0.399379 0.343605 0.646891 0.044 Uiso 1 1 calc R U . . .
H14B H 0.366440 0.459619 0.696967 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5238(4) 0.4283(5) 0.7009(2) 0.0361(9) Uani 1 1 d . . . . .
H15A H 0.538746 0.511240 0.720031 0.043 Uiso 1 1 calc R U . . .
H15B H 0.521876 0.372869 0.745967 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6096(3) 0.3872(4) 0.6451(2) 0.0346(9) Uani 1 1 d . . . . .
H16A H 0.599602 0.300695 0.631142 0.042 Uiso 1 1 calc R U . . .
H16B H 0.675869 0.394656 0.671503 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6102(3) 0.4664(4) 0.5701(2) 0.0295(8) Uani 1 1 d . . . . .
H17A H 0.662778 0.436000 0.534117 0.035 Uiso 1 1 calc R U . A 1
H17B H 0.626564 0.551884 0.583251 0.035 Uiso 1 1 calc R U . A 1
S1 S 0.56698(7) 1.02716(8) 0.50272(6) 0.0280(2) Uani 1 1 d . . . . .
F1 F 0.4061(2) 1.0216(4) 0.59825(19) 0.0576(9) Uani 1 1 d . . . . .
F2 F 0.5528(3) 1.0313(4) 0.65743(19) 0.0634(10) Uani 1 1 d . . . . .
F3 F 0.5034(3) 0.8611(3) 0.6051(2) 0.0673(10) Uani 1 1 d . . . . .
O1 O 0.5568(2) 1.1600(3) 0.5012(2) 0.0418(7) Uani 1 1 d . . . . .
O2 O 0.6707(2) 0.9826(3) 0.5121(2) 0.0412(7) Uani 1 1 d . . . . .
O3 O 0.5050(3) 0.9647(3) 0.4446(2) 0.0413(7) Uani 1 1 d . . . . .
C18 C 0.5048(4) 0.9836(5) 0.5958(3) 0.0423(11) 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
Cl1 P1 2.0770(14) . ?
Cl1B P1B 2.09(4) . ?
P1 C1 1.842(4) . ?
P1 C12 1.832(4) . ?
P1B C1 1.91(3) . ?
N1 C1 1.351(5) . ?
N1 C2 1.376(5) . ?
N1 C6 1.501(5) . ?
N2 C1 1.353(5) . ?
N2 C3 1.381(5) . ?
N2 C9 1.493(5) . ?
C2 C3 1.368(5) . ?
C2 C4 1.491(5) . ?
C3 C5 1.491(5) . ?
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 1.526(5) . ?
C6 C8 1.523(5) . ?
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 1.527(6) . ?
C9 C11 1.518(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9800 . ?
C12 C13 1.539(5) . ?
C12 C17 1.538(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.524(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.527(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.524(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.531(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
S1 O1 1.437(3) . ?
S1 O2 1.433(3) . ?
S1 O3 1.437(3) . ?
S1 C18 1.832(5) . ?
F1 C18 1.341(6) . ?
F2 C18 1.320(6) . ?
F3 C18 1.329(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 Cl1 99.76(12) . . ?
C12 P1 Cl1 101.78(13) . . ?
C12 P1 C1 104.12(17) . . ?
C1 P1B Cl1B 86.6(14) . . ?
C1 N1 C2 109.5(3) . . ?
C1 N1 C6 123.4(3) . . ?
C2 N1 C6 127.0(3) . . ?
C1 N2 C3 108.9(3) . . ?
C1 N2 C9 123.4(3) . . ?
C3 N2 C9 127.6(3) . . ?
N1 C1 P1 120.1(3) . . ?
N1 C1 P1B 151.6(9) . . ?
N1 C1 N2 107.4(3) . . ?
N2 C1 P1 132.4(3) . . ?
N2 C1 P1B 100.0(9) . . ?
N1 C2 C4 125.2(3) . . ?
C3 C2 N1 106.9(3) . . ?
C3 C2 C4 127.9(3) . . ?
N2 C3 C5 125.4(3) . . ?
C2 C3 N2 107.3(3) . . ?
C2 C3 C5 127.3(4) . . ?
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 112.6(3) . . ?
N1 C6 C8 109.6(3) . . ?
C7 C6 H6 106.6 . . ?
C8 C6 H6 106.6 . . ?
C8 C6 C7 114.3(3) . . ?
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 106.9 . . ?
N2 C9 C10 112.6(3) . . ?
N2 C9 C11 109.9(3) . . ?
C10 C9 H9 106.9 . . ?
C11 C9 H9 106.9 . . ?
C11 C9 C10 113.3(3) . . ?
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 . . ?
P1 C12 H12 109.6 . . ?
C13 C12 P1 108.7(3) . . ?
C13 C12 H12 109.6 . . ?
C17 C12 P1 108.5(3) . . ?
C17 C12 H12 109.6 . . ?
C17 C12 C13 110.8(3) . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 C12 109.0(3) . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.4(4) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 111.9(4) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 C17 111.0(3) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C12 C17 H17A 109.8 . . ?
C12 C17 H17B 109.8 . . ?
C16 C17 C12 109.5(3) . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
O1 S1 C18 103.3(2) . . ?
O2 S1 O1 114.9(2) . . ?
O2 S1 O3 116.2(2) . . ?
O2 S1 C18 103.3(2) . . ?
O3 S1 O1 113.8(2) . . ?
O3 S1 C18 103.1(2) . . ?
F1 C18 S1 111.5(3) . . ?
F2 C18 S1 112.1(4) . . ?
F2 C18 F1 107.7(4) . . ?
F2 C18 F3 107.3(4) . . ?
F3 C18 S1 111.3(4) . . ?
F3 C18 F1 106.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 P1 C1 N1 -125.1(3) . . . . ?
Cl1 P1 C1 N2 49.1(4) . . . . ?
Cl1 P1 C12 C13 -168.5(2) . . . . ?
Cl1 P1 C12 C17 71.0(3) . . . . ?
P1 C12 C13 C14 -178.7(3) . . . . ?
P1 C12 C17 C16 178.6(3) . . . . ?
N1 C2 C3 N2 0.9(4) . . . . ?
N1 C2 C3 C5 179.7(4) . . . . ?
C1 P1 C12 C13 -65.1(3) . . . . ?
C1 P1 C12 C17 174.3(3) . . . . ?
C1 N1 C2 C3 -0.9(4) . . . . ?
C1 N1 C2 C4 177.4(3) . . . . ?
C1 N1 C6 C7 131.9(4) . . . . ?
C1 N1 C6 C8 -99.7(4) . . . . ?
C1 N2 C3 C2 -0.5(4) . . . . ?
C1 N2 C3 C5 -179.4(4) . . . . ?
C1 N2 C9 C10 -129.4(4) . . . . ?
C1 N2 C9 C11 103.2(4) . . . . ?
C2 N1 C1 P1 176.1(3) . . . . ?
C2 N1 C1 P1B -164(2) . . . . ?
C2 N1 C1 N2 0.6(4) . . . . ?
C2 N1 C6 C7 -51.8(5) . . . . ?
C2 N1 C6 C8 76.6(4) . . . . ?
C3 N2 C1 P1 -174.8(3) . . . . ?
C3 N2 C1 P1B 172.4(10) . . . . ?
C3 N2 C1 N1 -0.1(4) . . . . ?
C3 N2 C9 C10 55.2(5) . . . . ?
C3 N2 C9 C11 -72.2(5) . . . . ?
C4 C2 C3 N2 -177.4(4) . . . . ?
C4 C2 C3 C5 1.4(7) . . . . ?
C6 N1 C1 P1 -7.0(5) . . . . ?
C6 N1 C1 P1B 13(2) . . . . ?
C6 N1 C1 N2 177.5(3) . . . . ?
C6 N1 C2 C3 -177.6(3) . . . . ?
C6 N1 C2 C4 0.7(6) . . . . ?
C9 N2 C1 P1 9.0(6) . . . . ?
C9 N2 C1 P1B -3.8(10) . . . . ?
C9 N2 C1 N1 -176.2(3) . . . . ?
C9 N2 C3 C2 175.5(3) . . . . ?
C9 N2 C3 C5 -3.4(6) . . . . ?
C12 P1 C1 N1 130.0(3) . . . . ?
C12 P1 C1 N2 -55.8(4) . . . . ?
C12 C13 C14 C15 57.0(5) . . . . ?
C13 C12 C17 C16 59.4(4) . . . . ?
C13 C14 C15 C16 -55.5(5) . . . . ?
C14 C15 C16 C17 54.8(5) . . . . ?
C15 C16 C17 C12 -56.2(5) . . . . ?
C17 C12 C13 C14 -59.6(4) . . . . ?
O1 S1 C18 F1 58.4(4) . . . . ?
O1 S1 C18 F2 -62.5(4) . . . . ?
O1 S1 C18 F3 177.3(3) . . . . ?
O2 S1 C18 F1 178.4(4) . . . . ?
O2 S1 C18 F2 57.5(4) . . . . ?
O2 S1 C18 F3 -62.7(4) . . . . ?
O3 S1 C18 F1 -60.3(4) . . . . ?
O3 S1 C18 F2 178.9(4) . . . . ?
O3 S1 C18 F3 58.6(4) . . . . ?

_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 1.408
_oxdiff_exptl_absorpt_empirical_full_min 0.781
####################################################################### 
# 
# 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_jjw1043
_database_code_depnum_ccdc_archive 'CCDC 2524565'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2019-02-20
_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         'C51 H75 N6 P4, 3(C F3 O3 S), 4(C H2 Cl2)'
_chemical_formula_sum            'C58 H83 Cl8 F9 N6 O9 P4 S3'
_chemical_formula_weight         1682.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C116 H150 Cl12 F18 N15 O18 P8 S6 '
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                   14.3379(3)
_cell_length_b                   16.0023(3)
_cell_length_c                   19.1242(4)
_cell_angle_alpha                74.3662(18)
_cell_angle_beta                 85.3052(17)
_cell_angle_gamma                68.1297(18)
_cell_volume                     3920.54(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21139
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.2600
_cell_measurement_theta_min      3.0740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.789
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.225
_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    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1740
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0545
0 0 -1 0.0545
0 1 0 0.1657
0 -1 0 0.1297
-8 0 -3 0.2153
-9 -4 -4 0.2539
9 5 1 0.2701
7 9 2 0.1528
0 -8 4 0.1161
-8 0 4 0.2039
6 8 9 0.1309
-7 -3 7 0.1929
6 2 10 0.1605

_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.335
_exptl_crystal_size_min          0.109
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 -0.0835 -0.0013 0.0056
0.0000 0.0000 -1.0000 0.0835 0.0013 -0.0056
-0.0000 1.0000 0.0000 0.0207 0.0016 -0.1054
0.0000 -1.0000 -0.0000 -0.0207 -0.0016 0.1054
-8.0000 0.0000 -3.0001 0.2596 -0.8513 -0.3727
-9.0000 -4.0000 -4.0002 0.2613 -0.9632 -0.0014
9.0000 5.0000 1.0002 0.0098 0.9688 -0.1208
7.0000 9.0000 2.0002 0.0116 0.7600 -0.6256
0.0001 -8.0000 3.9999 -0.4997 -0.0181 0.8652
-8.0000 0.0000 3.9999 -0.3247 -0.8607 -0.3335
5.9999 8.0000 9.0002 -0.5923 0.6421 -0.5255
-7.0000 -3.0000 6.9998 -0.6384 -0.7626 0.0438
6.0000 2.0000 10.0001 -0.8001 0.6312 0.1122

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42231
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.835
_diffrn_reflns_theta_min         2.400
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_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 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  -7.00   0.50    2.50    --  -38.50 -77.00 -90.00   90
  2  ω    -26.00  74.00   0.50    2.50    --   42.50 -77.00-180.00  200
  3  ω     84.00 109.00   0.50   10.00    --  111.00 -94.00 -60.00   50
  4  ω    100.00 127.00   0.50   10.00    --  111.00 -61.00   0.00   54
  5  ω     88.00 121.00   0.50   10.00    --  111.00-125.00  90.00   66
  6  ω    113.00 141.00   0.50   10.00    --  111.00 -77.00 120.00   56
  7  ω     57.00  84.00   0.50   10.00    --  111.00 -94.00  30.00   54
  8  ω     47.00  73.00   0.50   10.00    --  111.00 -61.00   0.00   52
  9  ω     41.00  70.00   0.50   10.00    --  111.00-125.00  90.00   58
 10  ω     39.00  96.00   0.50   10.00    --  111.00 -77.00 120.00  114
 11  ω     43.00 134.00   0.50   10.00    --  111.00 -45.00 120.00  182
 12  ω     89.00 173.00   0.50   10.00    --  111.00  45.00 120.00  168
 13  ω    106.00 139.00   0.50   10.00    --  111.00  61.00 -30.00   66
 14  ω    152.00 177.00   0.50   10.00    --  111.00  61.00 -30.00   50
 15  ω    108.00 135.00   0.50   10.00    --  111.00 125.00 -90.00   54
 16  ω     95.00 131.00   0.50   10.00    --  111.00 125.00-150.00   72
 17  ω    117.00 144.00   0.50   10.00    --  111.00 125.00-180.00   54
 18  ω    145.00 178.00   0.50   10.00    --  111.00 125.00-180.00   66
 19  ω    100.00 164.00   0.50   10.00    --  111.00  30.00-120.00  128
 20  ω     89.00 178.00   0.50   10.00    --  111.00  30.00-180.00  178
 21  ω     87.00 148.00   0.50   10.00    --  111.00  45.00  30.00  122
 22  ω     97.00 144.00   0.50   10.00    --  111.00 125.00  60.00   94
 23  ω     31.00  95.00   0.50   10.00    --  111.00 -94.00   0.00  128
 24  ω     51.00  78.00   0.50   10.00    --  111.00-125.00 -60.00   54
 25  ω     77.00 121.00   0.50   10.00    --  111.00-125.00-120.00   88
 26  ω     96.00 121.00   0.50   10.00    --  111.00-125.00-150.00   50
 27  ω     58.00  83.00   0.50   10.00    --  111.00-125.00-150.00   50
 28  ω     39.00 121.00   0.50   10.00    --  111.00-123.00 -56.14  164
 29  ω     43.00 119.00   0.50   10.00    --  111.00-125.00   0.00  152
 30  ω     33.00 107.00   0.50   10.00    --  111.00 -94.00  90.00  148
 31  ω     31.00  77.00   0.50   10.00    --  111.00 -94.00 -60.00   92
 32  ω    -95.00 -10.00   0.50    2.50    --  -38.50 127.00  38.00  170
 33  ω   -106.00 -47.00   0.50    2.50    --  -38.50 -38.00   0.00  118
 34  ω   -107.00 -76.00   0.50    2.50    --  -38.50 -77.00 -90.00   62
 35  ω   -110.00 -16.00   0.50    2.50    --  -38.50 -38.00 -90.00  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      -0.0011450000
_diffrn_orient_matrix_UB_12      0.0207268000
_diffrn_orient_matrix_UB_13      -0.0834705000
_diffrn_orient_matrix_UB_21      0.1069120000
_diffrn_orient_matrix_UB_22      0.0015908000
_diffrn_orient_matrix_UB_23      -0.0013422000
_diffrn_orient_matrix_UB_31      0.0444892000
_diffrn_orient_matrix_UB_32      -0.1053531000
_diffrn_orient_matrix_UB_33      0.0055949000
_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                14524
_reflns_number_total             16256
_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         0.823
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         16256
_refine_ls_number_restraints     1069
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.109
_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)+(0.1104P)²+4.0710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1817
_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
S3B \\sim F7B \\sim F9B \\sim O7B \\sim O8B \\sim O9B \\sim C54B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl3A \\sim Cl4A \\sim C56A \\sim Cl3B \\sim Cl4B \\sim C56B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
O5 \\sim O6 \\sim S2A \\sim F4A \\sim F5A \\sim F6A \\sim O4A \\sim C53A \\sim
S2B \\sim F4B \\sim F5B \\sim F6B \\sim O4B \\sim C53B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
S3C \\sim F7C \\sim F8C \\sim F9C \\sim O7C \\sim O8C \\sim O9C \\sim C54C
\\sim S3B \\sim F7B \\sim F8B \\sim F9B \\sim O7B \\sim O8B \\sim O9B \\sim
C54B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
S3A \\sim F7A \\sim F8A \\sim F9A \\sim O7A \\sim O8A \\sim O9A \\sim C54A
\\sim S3C \\sim F7C \\sim F8C \\sim F9C \\sim O7C \\sim O8C \\sim O9C \\sim
C54C \\sim S3B \\sim F7B \\sim F8B \\sim F9B \\sim O7B \\sim O8B \\sim O9B
\\sim C54B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl11 \\sim Cl12 \\sim C59B \\sim Cl9 \\sim Cl10 \\sim C59A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Cl7A \\sim Cl8A \\sim C58A \\sim Cl7B \\sim Cl8B \\sim C58B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Cl5B \\sim Cl6B \\sim C57B \\sim Cl5A \\sim Cl6A \\sim C57A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
3. Same fragment restrains
{S2B, F4B, F5B, F6B, O4B, C53B} sigma for 1-2: 0.02, 1-3: 0.02
as
{S2A, F4A, F5A, F6A, O4A, C53A}
{S3B, F7B, F8B, F9B, O9B, O7B, O8B, C54B} sigma for 1-2: 0.02, 1-3: 0.02
{S3C, F7C, F8C, F9C, O8C, O7C, O9C, C54C} sigma for 1-2: 0.02, 1-3: 0.02
as
{S3A, F7A, F8A, F9A, O7A, O8A, O9A, C54A}
{Cl8A, Cl7A, C58A} sigma for 1-2: 0.02, 1-3: 0.02
{Cl2, Cl1, C55} sigma for 1-2: 0.02, 1-3: 0.02
{Cl11, Cl12, C59B} sigma for 1-2: 0.02, 1-3: 0.02
{Cl9, Cl10, C59A} sigma for 1-2: 0.02, 1-3: 0.02
{Cl6B, Cl5B, C57B} sigma for 1-2: 0.02, 1-3: 0.02
{Cl5A, Cl6A, C57A} sigma for 1-2: 0.02, 1-3: 0.02
{Cl4B, Cl3B, C56B} sigma for 1-2: 0.02, 1-3: 0.02
{Cl3A, Cl4A, C56A} sigma for 1-2: 0.02, 1-3: 0.02
as
{Cl7B, Cl8B, C58B}
4. Others
 1*[Sof(S3A)+Sof(F7A)+Sof(F8A)+Sof(F9A)+Sof(O7A)+Sof(O8A)+Sof(O9A)+Sof(C54A)]+
 1*[Sof(S3B)+Sof(F7B)+Sof(F8B)+Sof(F9B)+Sof(O9B)+Sof(O7B)+Sof(O8B)+Sof(C54B)]+1*
 [Sof(S3C)+Sof(F7C)+Sof(F8C)+Sof(F9C)+Sof(O8C)+Sof(O7C)+Sof(O9C)+Sof(C54C)]=1
 with esd of 0
 Sof(S3A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(O7A)=Sof(O8A)=Sof(O9A)=Sof(C54A)=
 FVAR(1)
 Sof(Cl4B)=Sof(Cl3B)=Sof(C56B)=Sof(H56C)=Sof(H56D)=1-FVAR(2)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C56A)=Sof(H56A)=Sof(H56B)=FVAR(2)
 Sof(S2B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(O4B)=Sof(C53B)=1-FVAR(3)
 Sof(S2A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O4A)=Sof(C53A)=FVAR(3)
 Sof(S3B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(O9B)=Sof(O7B)=Sof(O8B)=Sof(C54B)=
 FVAR(4)
 Sof(S3C)=Sof(F7C)=Sof(F8C)=Sof(F9C)=Sof(O8C)=Sof(O7C)=Sof(O9C)=Sof(C54C)=
 FVAR(5)
 Sof(Cl11)=Sof(Cl12)=Sof(C59B)=Sof(H59A)=Sof(H59B)=1-FVAR(6)
 Sof(Cl9)=Sof(Cl10)=Sof(C59A)=Sof(H59C)=Sof(H59D)=FVAR(6)
 Sof(Cl6B)=Sof(Cl5B)=Sof(C57B)=Sof(H57A)=Sof(H57B)=0.5*(1-FVAR(8))
 Sof(Cl5A)=Sof(Cl6A)=Sof(C57A)=Sof(H57C)=Sof(H57D)=0.5*FVAR(8)
 Sof(Cl8A)=Sof(Cl7A)=Sof(C58A)=Sof(H58A)=Sof(H58B)=0.5*(1-FVAR(9))
 Sof(Cl7B)=Sof(Cl8B)=Sof(C58B)=Sof(H58C)=Sof(H58D)=0.5*FVAR(9)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C21(H21), C24(H24), C38(H38), C41(H41)
5.b Secondary CH2 refined with riding coordinates:
 C59B(H59A,H59B), C56A(H56A,H56B), C59A(H59C,H59D), C57B(H57A,H57B), C55(H55A,
 H55B), C58A(H58A,H58B), C57A(H57C,H57D), C56B(H56C,H56D), C58B(H58C,H58D)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
5.d 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), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_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 0.18370(4) 0.62181(4) 0.26046(3) 0.02065(14) Uani 1 1 d . . . . .
P2 P 0.28786(4) 0.64280(4) 0.16814(3) 0.02114(14) Uani 1 1 d . . . . .
P3 P 0.05562(5) 0.73683(4) 0.19053(3) 0.02343(14) Uani 1 1 d . . . . .
P4 P 0.15364(5) 0.51847(4) 0.21393(3) 0.02173(14) Uani 1 1 d . . . . .
N1 N 0.32503(16) 0.79127(15) 0.20938(11) 0.0232(4) Uani 1 1 d . . . . .
N2 N 0.24671(16) 0.83155(15) 0.10498(12) 0.0242(4) Uani 1 1 d . . . . .
N3 N -0.09421(16) 0.70212(15) 0.29483(12) 0.0245(4) Uani 1 1 d . . . . .
N4 N -0.09873(17) 0.67073(15) 0.19090(12) 0.0266(4) Uani 1 1 d . . . . .
N5 N 0.33659(17) 0.36359(15) 0.27821(13) 0.0261(4) Uani 1 1 d . . . . .
N6 N 0.32978(18) 0.41203(17) 0.15937(13) 0.0292(5) Uani 1 1 d . . . . .
C1 C 0.28592(18) 0.75933(17) 0.16415(13) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.3110(2) 0.88370(19) 0.17777(15) 0.0279(5) Uani 1 1 d . . . . .
C3 C 0.2610(2) 0.90919(18) 0.11304(15) 0.0277(5) Uani 1 1 d . . . . .
C4 C 0.3771(2) 0.73223(19) 0.28045(14) 0.0262(5) Uani 1 1 d . . . . .
H4 H 0.3603 0.6760 0.2931 0.031 Uiso 1 1 calc R . . . .
C5 C 0.3430(2) 0.7786(2) 0.34298(15) 0.0344(6) Uani 1 1 d . . . . .
H5A H 0.3720 0.8250 0.3384 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.3646 0.7325 0.3883 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.2710 0.8075 0.3416 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.4906(2) 0.7009(2) 0.27214(16) 0.0312(6) Uani 1 1 d . . . . .
H6A H 0.5096 0.6734 0.2318 0.047 Uiso 1 1 calc GR . . . .
H6B H 0.5231 0.6558 0.3157 0.047 Uiso 1 1 calc GR . . . .
H6C H 0.5105 0.7537 0.2636 0.047 Uiso 1 1 calc GR . . . .
C7 C 0.2063(2) 0.8222(2) 0.03912(14) 0.0283(5) Uani 1 1 d . . . . .
H7 H 0.1949 0.7632 0.0529 0.034 Uiso 1 1 calc R . . . .
C8 C 0.2853(2) 0.8145(2) -0.01962(16) 0.0389(7) Uani 1 1 d . . . . .
H8A H 0.2989 0.8711 -0.0342 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.2607 0.8047 -0.0608 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.3459 0.7630 -0.0009 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.1056(2) 0.8994(2) 0.01260(17) 0.0386(7) Uani 1 1 d . . . . .
H9A H 0.0665 0.9152 0.0536 0.058 Uiso 1 1 calc GR . . . .
H9B H 0.0701 0.8783 -0.0151 0.058 Uiso 1 1 calc GR . . . .
H9C H 0.1168 0.9533 -0.0174 0.058 Uiso 1 1 calc GR . . . .
C10 C 0.3485(3) 0.9411(2) 0.20960(17) 0.0366(6) Uani 1 1 d . . . . .
H10A H 0.3058 0.9596 0.2484 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.3480 0.9956 0.1727 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.4158 0.9051 0.2282 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.2253(2) 1.0037(2) 0.06045(17) 0.0365(6) Uani 1 1 d . . . . .
H11A H 0.2409 0.9974 0.0119 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.2582 1.0412 0.0715 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.1540 1.0332 0.0643 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.41577(19) 0.56759(17) 0.20035(13) 0.0226(5) Uani 1 1 d . . . . .
C13 C 0.4432(2) 0.51099(18) 0.27062(14) 0.0247(5) Uani 1 1 d . . . . .
H13 H 0.3951 0.5120 0.3064 0.030 Uiso 1 1 calc R . . . .
C14 C 0.5433(2) 0.45282(19) 0.28692(15) 0.0289(5) Uani 1 1 d . . . . .
H14 H 0.5615 0.4143 0.3335 0.035 Uiso 1 1 calc R . . . .
C15 C 0.6157(2) 0.4519(2) 0.23461(16) 0.0321(6) Uani 1 1 d . . . . .
H15 H 0.6824 0.4135 0.2463 0.039 Uiso 1 1 calc R . . . .
C16 C 0.5891(2) 0.5081(2) 0.16448(15) 0.0309(5) Uani 1 1 d . . . . .
H16 H 0.6380 0.5078 0.1293 0.037 Uiso 1 1 calc R . . . .
C17 C 0.4898(2) 0.56447(19) 0.14716(14) 0.0266(5) Uani 1 1 d . . . . .
H17 H 0.4718 0.6007 0.0999 0.032 Uiso 1 1 calc R . . . .
C18 C -0.04942(18) 0.70171(17) 0.22970(14) 0.0230(5) Uani 1 1 d . . . . .
C19 C -0.1737(2) 0.6726(2) 0.29658(16) 0.0306(6) Uani 1 1 d . . . . .
C20 C -0.1757(2) 0.65206(19) 0.23215(16) 0.0311(6) Uani 1 1 d . . . . .
C21 C -0.0660(2) 0.73753(19) 0.35127(15) 0.0279(5) Uani 1 1 d . . . . .
H21 H 0.0010 0.7396 0.3390 0.033 Uiso 1 1 calc R . . . .
C22 C -0.1356(3) 0.8369(2) 0.34738(18) 0.0387(6) Uani 1 1 d . . . . .
H22A H -0.1406 0.8740 0.2982 0.058 Uiso 1 1 calc GR . . . .
H22B H -0.1092 0.8620 0.3779 0.058 Uiso 1 1 calc GR . . . .
H22C H -0.2010 0.8377 0.3636 0.058 Uiso 1 1 calc GR . . . .
C23 C -0.0571(2) 0.6747(2) 0.42848(15) 0.0323(6) Uani 1 1 d . . . . .
H23A H -0.1231 0.6808 0.4468 0.049 Uiso 1 1 calc GR . . . .
H23B H -0.0225 0.6927 0.4592 0.049 Uiso 1 1 calc GR . . . .
H23C H -0.0202 0.6110 0.4279 0.049 Uiso 1 1 calc GR . . . .
C24 C -0.0806(2) 0.6717(2) 0.11252(15) 0.0329(6) Uani 1 1 d . . . . .
H24 H -0.0154 0.6783 0.1011 0.039 Uiso 1 1 calc R . . . .
C25 C -0.1590(3) 0.7577(3) 0.06544(18) 0.0479(8) Uani 1 1 d . . . . .
H25A H -0.2247 0.7554 0.0766 0.072 Uiso 1 1 calc GR . . . .
H25B H -0.1458 0.7593 0.0152 0.072 Uiso 1 1 calc GR . . . .
H25C H -0.1560 0.8126 0.0749 0.072 Uiso 1 1 calc GR . . . .
C26 C -0.0731(3) 0.5818(2) 0.0959(2) 0.0469(8) Uani 1 1 d . . . . .
H26A H -0.0340 0.5295 0.1335 0.070 Uiso 1 1 calc GR . . . .
H26B H -0.0412 0.5782 0.0501 0.070 Uiso 1 1 calc GR . . . .
H26C H -0.1392 0.5807 0.0937 0.070 Uiso 1 1 calc GR . . . .
C27 C -0.2441(2) 0.6682(3) 0.35826(18) 0.0428(7) Uani 1 1 d . . . . .
H27A H -0.2123 0.6140 0.3969 0.064 Uiso 1 1 calc GR . . . .
H27B H -0.3039 0.6648 0.3420 0.064 Uiso 1 1 calc GR . . . .
H27C H -0.2615 0.7231 0.3756 0.064 Uiso 1 1 calc GR . . . .
C28 C -0.2463(2) 0.6146(3) 0.2097(2) 0.0441(8) Uani 1 1 d . . . . .
H28A H -0.2792 0.6548 0.1647 0.066 Uiso 1 1 calc GR . . . .
H28B H -0.2956 0.6117 0.2465 0.066 Uiso 1 1 calc GR . . . .
H28C H -0.2094 0.5533 0.2037 0.066 Uiso 1 1 calc GR . . . .
C29 C 0.0372(2) 0.84125(19) 0.22057(17) 0.0302(5) Uani 1 1 d . . . . .
C30 C 0.0925(2) 0.8444(2) 0.2750(2) 0.0384(7) Uani 1 1 d . . . . .
H30 H 0.1406 0.7901 0.3018 0.046 Uiso 1 1 calc R . . . .
C31 C 0.0756(3) 0.9300(3) 0.2893(3) 0.0551(10) Uani 1 1 d . . . . .
H31 H 0.1126 0.9327 0.3258 0.066 Uiso 1 1 calc R . . . .
C32 C 0.0043(3) 1.0108(2) 0.2495(3) 0.0585(11) Uani 1 1 d . . . . .
H32 H -0.0065 1.0674 0.2593 0.070 Uiso 1 1 calc R . . . .
C33 C -0.0510(3) 1.0078(2) 0.1952(2) 0.0488(8) Uani 1 1 d . . . . .
H33 H -0.0993 1.0623 0.1688 0.059 Uiso 1 1 calc R . . . .
C34 C -0.0345(2) 0.9237(2) 0.18006(19) 0.0378(6) Uani 1 1 d . . . . .
H34 H -0.0711 0.9218 0.1429 0.045 Uiso 1 1 calc R . . . .
C35 C 0.27922(19) 0.42715(18) 0.22079(14) 0.0245(5) Uani 1 1 d . . . . .
C36 C 0.4236(2) 0.3078(2) 0.25217(18) 0.0330(6) Uani 1 1 d . . . . .
C37 C 0.4191(2) 0.3387(2) 0.17817(17) 0.0346(6) Uani 1 1 d . . . . .
C38 C 0.3039(2) 0.35345(18) 0.35574(14) 0.0270(5) Uani 1 1 d . . . . .
H38 H 0.2485 0.4117 0.3574 0.032 Uiso 1 1 calc R . . . .
C39 C 0.2610(2) 0.2760(2) 0.37807(19) 0.0376(6) Uani 1 1 d . . . . .
H39A H 0.2045 0.2912 0.3471 0.056 Uiso 1 1 calc GR . . . .
H39B H 0.2399 0.2698 0.4275 0.056 Uiso 1 1 calc GR . . . .
H39C H 0.3118 0.2183 0.3736 0.056 Uiso 1 1 calc GR . . . .
C40 C 0.3843(2) 0.33938(19) 0.40948(15) 0.0309(5) Uani 1 1 d . . . . .
H40A H 0.4303 0.2758 0.4201 0.046 Uiso 1 1 calc GR . . . .
H40B H 0.3532 0.3534 0.4535 0.046 Uiso 1 1 calc GR . . . .
H40C H 0.4201 0.3801 0.3888 0.046 Uiso 1 1 calc GR . . . .
C41 C 0.2858(2) 0.4643(2) 0.08395(15) 0.0328(6) Uani 1 1 d . . . . .
H41 H 0.2310 0.5214 0.0887 0.039 Uiso 1 1 calc R . . . .
C42 C 0.2383(3) 0.4088(3) 0.05560(19) 0.0426(7) Uani 1 1 d . . . . .
H42A H 0.2886 0.3497 0.0536 0.064 Uiso 1 1 calc GR . . . .
H42B H 0.2104 0.4428 0.0078 0.064 Uiso 1 1 calc GR . . . .
H42C H 0.1860 0.3988 0.0875 0.064 Uiso 1 1 calc GR . . . .
C43 C 0.3598(3) 0.4945(3) 0.03140(17) 0.0437(7) Uani 1 1 d . . . . .
H43A H 0.4012 0.5128 0.0566 0.066 Uiso 1 1 calc GR . . . .
H43B H 0.3234 0.5463 -0.0075 0.066 Uiso 1 1 calc GR . . . .
H43C H 0.4014 0.4436 0.0120 0.066 Uiso 1 1 calc GR . . . .
C44 C 0.5056(2) 0.2299(2) 0.2981(2) 0.0433(7) Uani 1 1 d . . . . .
H44A H 0.5346 0.2536 0.3281 0.065 Uiso 1 1 calc GR . . . .
H44B H 0.5564 0.1997 0.2677 0.065 Uiso 1 1 calc GR . . . .
H44C H 0.4790 0.1858 0.3283 0.065 Uiso 1 1 calc GR . . . .
C45 C 0.4963(3) 0.3025(3) 0.1249(2) 0.0484(8) Uani 1 1 d . . . . .
H45A H 0.4645 0.2923 0.0875 0.073 Uiso 1 1 calc GR . . . .
H45B H 0.5468 0.2449 0.1496 0.073 Uiso 1 1 calc GR . . . .
H45C H 0.5270 0.3473 0.1037 0.073 Uiso 1 1 calc GR . . . .
C46 C 0.08188(18) 0.46478(17) 0.28224(14) 0.0227(5) Uani 1 1 d . . . . .
C47 C 0.05629(19) 0.48411(18) 0.34975(14) 0.0250(5) Uani 1 1 d . . . . .
H47 H 0.0814 0.5226 0.3646 0.030 Uiso 1 1 calc R . . . .
C48 C -0.0067(2) 0.44594(19) 0.39480(15) 0.0288(5) Uani 1 1 d . . . . .
H48 H -0.0245 0.4600 0.4393 0.035 Uiso 1 1 calc R . . . .
C49 C -0.0433(2) 0.3873(2) 0.37412(17) 0.0327(6) Uani 1 1 d . . . . .
H49 H -0.0846 0.3612 0.4050 0.039 Uiso 1 1 calc R . . . .
C50 C -0.0183(2) 0.3674(2) 0.30694(17) 0.0329(6) Uani 1 1 d . . . . .
H50 H -0.0424 0.3277 0.2929 0.039 Uiso 1 1 calc R . . . .
C51 C 0.0430(2) 0.40700(19) 0.26078(15) 0.0288(5) Uani 1 1 d . . . . .
H51 H 0.0582 0.3950 0.2154 0.035 Uiso 1 1 calc R . . . .
O5 O 0.76877(17) -0.12059(17) 0.18733(14) 0.0422(5) Uani 1 1 d . U . . .
O6 O 0.6397(2) -0.0257(2) 0.09655(15) 0.0593(7) Uani 1 1 d . U . . .
S2A S 0.6650(4) -0.0772(3) 0.1712(2) 0.0306(6) Uani 0.759(7) 1 d D U P A 1
F4A F 0.5246(3) 0.0646(4) 0.2080(3) 0.0568(14) Uani 0.759(7) 1 d D U P A 1
F5A F 0.6454(3) -0.0100(3) 0.28559(18) 0.0645(12) Uani 0.759(7) 1 d D U P A 1
F6A F 0.6708(3) 0.0766(2) 0.1892(2) 0.0573(10) Uani 0.759(7) 1 d D U P A 1
O4A O 0.6089(5) -0.1339(4) 0.2065(4) 0.0739(18) Uani 0.759(7) 1 d D U P A 1
C53A C 0.6225(3) 0.0163(4) 0.2162(3) 0.0400(11) Uani 0.759(7) 1 d D U P A 1
S2B S 0.6598(15) -0.0781(12) 0.1650(9) 0.037(2) Uani 0.241(7) 1 d D U P A 2
F4B F 0.5112(9) 0.0389(11) 0.2212(11) 0.058(4) Uani 0.241(7) 1 d D U P A 2
F5B F 0.6120(10) -0.0673(10) 0.2987(5) 0.082(5) Uani 0.241(7) 1 d D U P A 2
F6B F 0.6622(8) 0.0378(9) 0.2348(9) 0.069(3) Uani 0.241(7) 1 d D U P A 2
O4B O 0.6034(14) -0.1358(13) 0.1736(11) 0.056(3) Uani 0.241(7) 1 d D U P A 2
C53B C 0.6072(11) -0.0174(11) 0.2353(8) 0.051(3) Uani 0.241(7) 1 d D U P A 2
S3A S 0.95170(9) 0.29326(8) 0.07451(6) 0.0340(3) Uani 0.634(2) 1 d D U P B 1
F7A F 0.7786(3) 0.2906(4) 0.1321(3) 0.0554(11) Uani 0.634(2) 1 d D U P B 1
F8A F 0.8958(3) 0.2633(3) 0.20988(18) 0.0519(9) Uani 0.634(2) 1 d D U P B 1
F9A F 0.8184(4) 0.4028(4) 0.1442(3) 0.0491(12) Uani 0.634(2) 1 d D U P B 1
O7A O 1.0166(4) 0.3365(4) 0.0896(4) 0.0409(13) Uani 0.634(2) 1 d D U P B 1
O8A O 0.9965(4) 0.1945(3) 0.0879(3) 0.0442(10) Uani 0.634(2) 1 d D U P B 1
O9A O 0.8963(6) 0.3390(7) 0.0063(3) 0.0525(18) Uani 0.634(2) 1 d D U P B 1
C54A C 0.8592(3) 0.3100(3) 0.1441(2) 0.0187(7) Uani 0.634(2) 1 d D U P B 1
S1 S 0.24926(5) 0.57722(5) 0.46350(3) 0.02651(14) Uani 1 1 d . . . . .
F1 F 0.38729(16) 0.59184(17) 0.53590(11) 0.0484(5) Uani 1 1 d . . . . .
F2 F 0.28469(15) 0.53711(17) 0.60447(10) 0.0462(5) Uani 1 1 d . . . . .
F3 F 0.39880(14) 0.45040(15) 0.54794(10) 0.0463(5) Uani 1 1 d . . . . .
O1 O 0.18544(17) 0.66998(16) 0.46607(14) 0.0412(5) Uani 1 1 d . . . . .
O2 O 0.19977(15) 0.51068(15) 0.47708(11) 0.0336(4) Uani 1 1 d . . . . .
O3 O 0.31940(16) 0.57183(16) 0.40466(10) 0.0344(4) Uani 1 1 d . . . . .
C52 C 0.3343(2) 0.5370(2) 0.54178(15) 0.0337(6) Uani 1 1 d . . . . .
S3C S 0.8976(6) 0.3681(5) 0.0787(4) 0.0448(15) Uiso 0.115(2) 1 d D U P C 3
F7C F 0.8161(17) 0.2449(18) 0.1478(15) 0.059(4) Uiso 0.115(2) 1 d D U P C 3
F8C F 0.9725(18) 0.1877(11) 0.1170(13) 0.066(5) Uiso 0.115(2) 1 d D U P C 3
F9C F 0.933(2) 0.2505(16) 0.2068(9) 0.058(5) Uiso 0.115(2) 1 d D U P C 3
O8C O 0.880(3) 0.362(2) 0.0079(10) 0.054(5) Uiso 0.115(2) 1 d D U P C 3
O7C O 0.9995(13) 0.3631(17) 0.0884(16) 0.043(5) Uiso 0.115(2) 1 d D U P C 3
O9C O 0.8219(16) 0.4424(13) 0.1025(13) 0.052(4) Uiso 0.115(2) 1 d D U P C 3
C54C C 0.9011(15) 0.2608(11) 0.1390(10) 0.051(2) Uiso 0.115(2) 1 d D U P C 3
S3B S 0.8658(3) 0.3189(3) 0.1013(3) 0.0564(10) Uani 0.251(2) 1 d D U P D 2
F7B F 1.0051(9) 0.2368(7) 0.2029(5) 0.069(3) Uani 0.251(2) 1 d D U P D 2
F8B F 1.0381(9) 0.1806(7) 0.1077(7) 0.063(3) Uani 0.251(2) 1 d D U P D 2
F9B F 1.0482(8) 0.3138(9) 0.1035(7) 0.048(3) Uani 0.251(2) 1 d D U P D 2
O9B O 0.8346(13) 0.4051(10) 0.1207(9) 0.049(4) Uani 0.251(2) 1 d D U P D 2
O7B O 0.8751(14) 0.3312(14) 0.0226(6) 0.051(4) Uani 0.251(2) 1 d D U P D 2
O8B O 0.8157(12) 0.2555(12) 0.1342(10) 0.060(4) Uani 0.251(2) 1 d D U P D 2
C54B C 0.9944(7) 0.2602(8) 0.1302(6) 0.049(2) Uani 0.251(2) 1 d D U P D 2
Cl11 Cl 0.7632(12) 0.0801(10) 0.3500(9) 0.118(5) Uiso 0.150(4) 1 d D U P E 2
Cl12 Cl 0.8489(19) 0.2019(16) 0.3762(13) 0.156(5) Uiso 0.150(4) 1 d D U P E 2
C59B C 0.741(2) 0.178(3) 0.380(4) 0.133(5) Uiso 0.150(4) 1 d D U P E 2
H59A H 0.7174 0.1680 0.4295 0.159 Uiso 0.150(4) 1 calc R . P E 2
H59B H 0.6885 0.2305 0.3498 0.159 Uiso 0.150(4) 1 calc R . P E 2
Cl3A Cl 0.27664(16) 0.19783(15) 0.20318(10) 0.0469(4) Uani 0.745(5) 1 d D U P F
1
Cl4A Cl 0.15279(14) 0.12167(12) 0.30690(10) 0.0716(6) Uani 0.745(5) 1 d D U P F
1
C56A C 0.1663(4) 0.1724(4) 0.2164(4) 0.0593(14) Uani 0.745(5) 1 d D U P F 1
H56A H 0.1086 0.2295 0.2000 0.071 Uiso 0.745(5) 1 calc R . P F 1
H56B H 0.1684 0.1304 0.1875 0.071 Uiso 0.745(5) 1 calc R . P F 1
Cl9 Cl 0.78682(16) 0.22914(12) 0.36277(12) 0.0910(6) Uani 0.850(4) 1 d D U P E
1
Cl10 Cl 0.6738(3) 0.1530(2) 0.47492(13) 0.1273(10) Uani 0.850(4) 1 d D U P E 1
C59A C 0.7761(7) 0.1872(5) 0.4548(4) 0.102(2) Uani 0.850(4) 1 d D U P E 1
H59C H 0.7694 0.2353 0.4788 0.122 Uiso 0.850(4) 1 calc R . P E 1
H59D H 0.8369 0.1344 0.4735 0.122 Uiso 0.850(4) 1 calc R . P E 1
Cl6B Cl -0.0401(16) -0.0417(12) 0.5493(10) 0.183(6) Uani 0.236(7) 1 d D U P G
-2
Cl5B Cl 0.0427(18) 0.1034(14) 0.4929(10) 0.176(5) Uani 0.236(7) 1 d D U P G -2
C57B C -0.065(2) 0.0769(17) 0.509(3) 0.177(7) Uani 0.236(7) 1 d D U P G -2
H57A H -0.1017 0.0950 0.4636 0.212 Uiso 0.236(7) 1 calc R . P G -2
H57B H -0.1084 0.1131 0.5408 0.212 Uiso 0.236(7) 1 calc R . P G -2
Cl2 Cl 0.39638(6) 0.14042(6) 0.05150(4) 0.04431(19) Uani 1 1 d D . . . .
Cl1 Cl 0.47735(6) 0.23523(6) -0.07461(5) 0.0471(2) Uani 1 1 d D . . . .
C55 C 0.4779(2) 0.1260(2) -0.02158(18) 0.0387(6) Uani 1 1 d D . . . .
H55A H 0.4569 0.0956 -0.0514 0.046 Uiso 1 1 calc R . . . .
H55B H 0.5455 0.0867 -0.0033 0.046 Uiso 1 1 calc R . . . .
Cl8A Cl 0.4719(8) 0.1199(8) 0.5999(6) 0.117(3) Uani 0.204(3) 1 d D U P H -1
Cl7A Cl 0.4675(15) 0.0496(10) 0.4793(8) 0.187(6) Uani 0.204(3) 1 d D U P H -1
C58A C 0.501(3) 0.0257(15) 0.5672(12) 0.108(6) Uani 0.204(3) 1 d D U P H -1
H58A H 0.4681 -0.0148 0.5965 0.129 Uiso 0.204(3) 1 calc R . P H -1
H58B H 0.5728 -0.0084 0.5727 0.129 Uiso 0.204(3) 1 calc R . P H -1
Cl5A Cl 0.0989(18) 0.1099(13) 0.4727(11) 0.195(6) Uani 0.264(7) 1 d D U P G -1
Cl6A Cl -0.0253(17) -0.0005(16) 0.5062(12) 0.143(5) Uani 0.264(7) 1 d D U P G
-1
C57A C 0.047(4) 0.047(3) 0.5401(13) 0.159(6) Uani 0.264(7) 1 d D U P G -1
H57C H 0.0051 0.0877 0.5693 0.191 Uiso 0.264(7) 1 calc R . P G -1
H57D H 0.1003 -0.0025 0.5713 0.191 Uiso 0.264(7) 1 calc R . P G -1
Cl4B Cl 0.2619(11) 0.1926(10) 0.2210(8) 0.125(4) Uani 0.255(5) 1 d D U P F 2
Cl3B Cl 0.2747(14) 0.0509(8) 0.3556(7) 0.185(5) Uani 0.255(5) 1 d D U P F 2
C56B C 0.2019(16) 0.1380(15) 0.2866(12) 0.096(4) Uani 0.255(5) 1 d D U P F 2
H56C H 0.1652 0.1121 0.2637 0.115 Uiso 0.255(5) 1 calc R . P F 2
H56D H 0.1528 0.1846 0.3078 0.115 Uiso 0.255(5) 1 calc R . P F 2
Cl7B Cl 0.5868(2) -0.0012(2) 0.62790(19) 0.0545(9) Uani 0.296(3) 1 d D U P H 3
Cl8B Cl 0.4012(3) 0.1017(3) 0.54425(19) 0.0654(10) Uani 0.296(3) 1 d D U P H 3
C58B C 0.5293(12) 0.049(2) 0.5420(9) 0.115(5) Uani 0.296(3) 1 d D U P H 3
H58C H 0.5570 0.0944 0.5149 0.138 Uiso 0.296(3) 1 calc R . P H 3
H58D H 0.5450 0.0005 0.5164 0.138 Uiso 0.296(3) 1 calc R . P H 3


_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 2.2545(8) . ?
P1 P3 2.2596(8) . ?
P1 P4 2.2582(8) . ?
P2 C1 1.835(3) . ?
P2 C12 1.825(3) . ?
P3 C18 1.834(3) . ?
P3 C29 1.832(3) . ?
P4 C35 1.836(3) . ?
P4 C46 1.827(3) . ?
N1 C1 1.362(3) . ?
N1 C2 1.382(3) . ?
N1 C4 1.498(3) . ?
N2 C1 1.359(3) . ?
N2 C3 1.381(4) . ?
N2 C7 1.494(3) . ?
N3 C18 1.354(3) . ?
N3 C19 1.382(3) . ?
N3 C21 1.491(3) . ?
N4 C18 1.357(3) . ?
N4 C20 1.380(4) . ?
N4 C24 1.497(4) . ?
N5 C35 1.356(4) . ?
N5 C36 1.382(3) . ?
N5 C38 1.503(3) . ?
N6 C35 1.359(3) . ?
N6 C37 1.369(4) . ?
N6 C41 1.511(4) . ?
C2 C3 1.367(4) . ?
C2 C10 1.493(4) . ?
C3 C11 1.500(4) . ?
C4 H4 0.9800 . ?
C4 C5 1.527(4) . ?
C4 C6 1.522(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 1.524(4) . ?
C7 C9 1.523(4) . ?
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 . ?
C12 C13 1.395(3) . ?
C12 C17 1.405(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(4) . ?
C17 H17 0.9300 . ?
C19 C20 1.363(4) . ?
C19 C27 1.493(4) . ?
C20 C28 1.493(4) . ?
C21 H21 0.9800 . ?
C21 C22 1.515(4) . ?
C21 C23 1.531(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9800 . ?
C24 C25 1.521(4) . ?
C24 C26 1.519(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.382(4) . ?
C29 C34 1.402(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.398(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(5) . ?
C34 H34 0.9300 . ?
C36 C37 1.366(5) . ?
C36 C44 1.482(4) . ?
C37 C45 1.501(4) . ?
C38 H38 0.9800 . ?
C38 C39 1.528(4) . ?
C38 C40 1.521(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41 0.9800 . ?
C41 C42 1.521(4) . ?
C41 C43 1.522(4) . ?
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 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.397(4) . ?
C46 C51 1.400(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.390(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.384(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.393(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.393(4) . ?
C51 H51 0.9300 . ?
O5 S2A 1.408(6) . ?
O5 S2B 1.50(2) . ?
O6 S2A 1.441(5) . ?
O6 S2B 1.339(19) . ?
S2A O4A 1.431(5) . ?
S2A C53A 1.812(6) . ?
F4A C53A 1.325(5) . ?
F5A C53A 1.309(6) . ?
F6A C53A 1.360(7) . ?
S2B O4B 1.409(15) . ?
S2B C53B 1.818(14) . ?
F4B C53B 1.337(14) . ?
F5B C53B 1.251(15) . ?
F6B C53B 1.384(16) . ?
S3A O7A 1.435(6) . ?
S3A O8A 1.424(5) . ?
S3A O9A 1.445(7) . ?
S3A C54A 1.800(4) . ?
F7A C54A 1.355(5) . ?
F8A C54A 1.313(6) . ?
F9A C54A 1.379(6) . ?
S1 O1 1.436(2) . ?
S1 O2 1.445(2) . ?
S1 O3 1.445(2) . ?
S1 C52 1.827(3) . ?
F1 C52 1.337(4) . ?
F2 C52 1.343(3) . ?
F3 C52 1.329(4) . ?
S3C O8C 1.431(15) . ?
S3C O7C 1.458(15) . ?
S3C O9C 1.432(14) . ?
S3C C54C 1.777(13) . ?
F7C C54C 1.324(16) . ?
F8C C54C 1.377(16) . ?
F9C C54C 1.361(17) . ?
S3B O9B 1.425(13) . ?
S3B O7B 1.466(12) . ?
S3B O8B 1.436(12) . ?
S3B C54B 1.784(10) . ?
F7B C54B 1.345(13) . ?
F8B C54B 1.363(13) . ?
F9B C54B 1.335(14) . ?
Cl11 C59B 1.719(16) . ?
Cl12 C59B 1.723(16) . ?
C59B H59A 0.9700 . ?
C59B H59B 0.9700 . ?
Cl3A C56A 1.758(6) . ?
Cl4A C56A 1.732(7) . ?
C56A H56A 0.9700 . ?
C56A H56B 0.9700 . ?
Cl9 C59A 1.723(8) . ?
Cl10 C59A 1.729(9) . ?
C59A H59C 0.9700 . ?
C59A H59D 0.9700 . ?
Cl6B C57B 1.752(16) . ?
Cl5B C57B 1.737(16) . ?
C57B H57A 0.9700 . ?
C57B H57B 0.9700 . ?
Cl2 C55 1.754(4) . ?
Cl1 C55 1.766(3) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
Cl8A C58A 1.684(16) . ?
Cl7A C58A 1.688(15) . ?
C58A H58A 0.9700 . ?
C58A H58B 0.9700 . ?
Cl5A C57A 1.709(16) . ?
Cl6A C57A 1.747(16) . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?
Cl4B C56B 1.695(15) . ?
Cl3B C56B 1.710(15) . ?
C56B H56C 0.9700 . ?
C56B H56D 0.9700 . ?
Cl7B C58B 1.743(15) . ?
Cl8B C58B 1.714(15) . ?
C58B H58C 0.9700 . ?
C58B H58D 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 P1 P3 88.47(3) . . ?
P2 P1 P4 89.35(3) . . ?
P4 P1 P3 88.78(3) . . ?
C1 P2 P1 101.91(8) . . ?
C12 P2 P1 107.62(8) . . ?
C12 P2 C1 102.66(11) . . ?
C18 P3 P1 99.83(8) . . ?
C29 P3 P1 105.33(10) . . ?
C29 P3 C18 104.28(12) . . ?
C35 P4 P1 101.20(8) . . ?
C46 P4 P1 105.84(9) . . ?
C46 P4 C35 103.90(11) . . ?
C1 N1 C2 108.9(2) . . ?
C1 N1 C4 123.9(2) . . ?
C2 N1 C4 127.2(2) . . ?
C1 N2 C3 109.2(2) . . ?
C1 N2 C7 123.7(2) . . ?
C3 N2 C7 126.8(2) . . ?
C18 N3 C19 108.8(2) . . ?
C18 N3 C21 124.1(2) . . ?
C19 N3 C21 126.9(2) . . ?
C18 N4 C20 108.7(2) . . ?
C18 N4 C24 124.0(2) . . ?
C20 N4 C24 126.6(2) . . ?
C35 N5 C36 108.4(2) . . ?
C35 N5 C38 124.0(2) . . ?
C36 N5 C38 127.4(2) . . ?
C35 N6 C37 108.9(2) . . ?
C35 N6 C41 123.1(2) . . ?
C37 N6 C41 127.7(2) . . ?
N1 C1 P2 132.05(18) . . ?
N2 C1 P2 120.56(18) . . ?
N2 C1 N1 107.2(2) . . ?
N1 C2 C10 124.5(2) . . ?
C3 C2 N1 107.5(2) . . ?
C3 C2 C10 128.1(3) . . ?
N2 C3 C11 125.4(3) . . ?
C2 C3 N2 107.2(2) . . ?
C2 C3 C11 127.3(3) . . ?
N1 C4 H4 107.1 . . ?
N1 C4 C5 113.8(2) . . ?
N1 C4 C6 110.2(2) . . ?
C5 C4 H4 107.1 . . ?
C6 C4 H4 107.1 . . ?
C6 C4 C5 111.3(2) . . ?
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 107.1 . . ?
N2 C7 C8 109.6(2) . . ?
N2 C7 C9 112.7(2) . . ?
C8 C7 H7 107.1 . . ?
C9 C7 H7 107.1 . . ?
C9 C7 C8 112.8(2) . . ?
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 . . ?
C13 C12 P2 125.5(2) . . ?
C13 C12 C17 119.2(2) . . ?
C17 C12 P2 115.20(18) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
N3 C18 P3 131.53(19) . . ?
N3 C18 N4 107.7(2) . . ?
N4 C18 P3 120.8(2) . . ?
N3 C19 C27 124.5(3) . . ?
C20 C19 N3 107.3(2) . . ?
C20 C19 C27 128.2(3) . . ?
N4 C20 C28 125.5(3) . . ?
C19 C20 N4 107.5(2) . . ?
C19 C20 C28 126.9(3) . . ?
N3 C21 H21 106.4 . . ?
N3 C21 C22 110.9(2) . . ?
N3 C21 C23 114.4(2) . . ?
C22 C21 H21 106.4 . . ?
C22 C21 C23 111.6(2) . . ?
C23 C21 H21 106.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24 106.8 . . ?
N4 C24 C25 109.6(3) . . ?
N4 C24 C26 113.4(3) . . ?
C25 C24 H24 106.8 . . ?
C26 C24 H24 106.8 . . ?
C26 C24 C25 113.1(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P3 125.0(2) . . ?
C30 C29 C34 119.8(3) . . ?
C34 C29 P3 115.0(2) . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
N5 C35 P4 132.6(2) . . ?
N5 C35 N6 107.7(2) . . ?
N6 C35 P4 119.7(2) . . ?
N5 C36 C44 124.9(3) . . ?
C37 C36 N5 107.5(3) . . ?
C37 C36 C44 127.7(3) . . ?
N6 C37 C45 124.4(3) . . ?
C36 C37 N6 107.5(2) . . ?
C36 C37 C45 128.0(3) . . ?
N5 C38 H38 106.9 . . ?
N5 C38 C39 109.6(2) . . ?
N5 C38 C40 114.7(2) . . ?
C39 C38 H38 106.9 . . ?
C40 C38 H38 106.9 . . ?
C40 C38 C39 111.5(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C41 H41 106.6 . . ?
N6 C41 C42 110.3(3) . . ?
N6 C41 C43 113.4(2) . . ?
C42 C41 H41 106.6 . . ?
C42 C41 C43 112.9(2) . . ?
C43 C41 H41 106.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 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 . . ?
C37 C45 H45A 109.5 . . ?
C37 C45 H45B 109.5 . . ?
C37 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 P4 124.89(19) . . ?
C47 C46 C51 119.1(2) . . ?
C51 C46 P4 115.7(2) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.1(2) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.7(3) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.8(3) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.9(3) . . ?
C51 C50 H50 120.1 . . ?
C46 C51 H51 119.8 . . ?
C50 C51 C46 120.4(3) . . ?
C50 C51 H51 119.8 . . ?
O5 S2A O6 114.7(3) . . ?
O5 S2A O4A 113.2(4) . . ?
O5 S2A C53A 104.5(3) . . ?
O6 S2A C53A 101.1(3) . . ?
O4A S2A O6 118.2(5) . . ?
O4A S2A C53A 102.4(4) . . ?
F4A C53A S2A 113.2(4) . . ?
F4A C53A F6A 107.7(5) . . ?
F5A C53A S2A 114.6(4) . . ?
F5A C53A F4A 108.3(4) . . ?
F5A C53A F6A 102.6(5) . . ?
F6A C53A S2A 109.8(3) . . ?
O5 S2B C53B 100.5(9) . . ?
O6 S2B O5 115.3(11) . . ?
O6 S2B O4B 104.3(15) . . ?
O6 S2B C53B 115.7(12) . . ?
O4B S2B O5 119.6(15) . . ?
O4B S2B C53B 101.0(10) . . ?
F4B C53B S2B 112.3(11) . . ?
F4B C53B F6B 107.5(13) . . ?
F5B C53B S2B 116.5(12) . . ?
F5B C53B F4B 107.2(13) . . ?
F5B C53B F6B 106.9(13) . . ?
F6B C53B S2B 106.0(11) . . ?
O7A S3A O9A 114.6(5) . . ?
O7A S3A C54A 102.9(3) . . ?
O8A S3A O7A 114.4(3) . . ?
O8A S3A O9A 114.0(4) . . ?
O8A S3A C54A 103.5(3) . . ?
O9A S3A C54A 105.7(3) . . ?
F7A C54A S3A 113.0(3) . . ?
F7A C54A F9A 103.5(4) . . ?
F8A C54A S3A 113.5(3) . . ?
F8A C54A F7A 109.4(4) . . ?
F8A C54A F9A 106.6(4) . . ?
F9A C54A S3A 110.1(3) . . ?
O1 S1 O2 115.10(14) . . ?
O1 S1 O3 115.13(14) . . ?
O1 S1 C52 103.67(15) . . ?
O2 S1 C52 104.04(13) . . ?
O3 S1 O2 115.12(13) . . ?
O3 S1 C52 101.19(13) . . ?
F1 C52 S1 110.8(2) . . ?
F1 C52 F2 107.6(2) . . ?
F2 C52 S1 112.1(2) . . ?
F3 C52 S1 111.5(2) . . ?
F3 C52 F1 107.9(2) . . ?
F3 C52 F2 106.8(3) . . ?
O8C S3C O7C 112.4(14) . . ?
O8C S3C O9C 115.0(13) . . ?
O8C S3C C54C 105.6(11) . . ?
O7C S3C C54C 100.7(10) . . ?
O9C S3C O7C 113.4(12) . . ?
O9C S3C C54C 108.3(10) . . ?
F7C C54C S3C 117.1(13) . . ?
F7C C54C F8C 107.8(14) . . ?
F7C C54C F9C 105.8(14) . . ?
F8C C54C S3C 109.7(12) . . ?
F9C C54C S3C 111.8(12) . . ?
F9C C54C F8C 103.6(14) . . ?
O9B S3B O7B 112.3(10) . . ?
O9B S3B O8B 117.9(9) . . ?
O9B S3B C54B 105.1(8) . . ?
O7B S3B C54B 100.8(8) . . ?
O8B S3B O7B 112.4(10) . . ?
O8B S3B C54B 106.3(8) . . ?
F7B C54B S3B 112.0(8) . . ?
F7B C54B F8B 107.5(10) . . ?
F8B C54B S3B 111.8(9) . . ?
F9B C54B S3B 111.4(8) . . ?
F9B C54B F7B 106.7(11) . . ?
F9B C54B F8B 107.1(10) . . ?
Cl11 C59B Cl12 110.1(13) . . ?
Cl11 C59B H59A 109.6 . . ?
Cl11 C59B H59B 109.6 . . ?
Cl12 C59B H59A 109.6 . . ?
Cl12 C59B H59B 109.6 . . ?
H59A C59B H59B 108.2 . . ?
Cl3A C56A H56A 109.4 . . ?
Cl3A C56A H56B 109.4 . . ?
Cl4A C56A Cl3A 111.3(3) . . ?
Cl4A C56A H56A 109.4 . . ?
Cl4A C56A H56B 109.4 . . ?
H56A C56A H56B 108.0 . . ?
Cl9 C59A Cl10 112.2(5) . . ?
Cl9 C59A H59C 109.2 . . ?
Cl9 C59A H59D 109.2 . . ?
Cl10 C59A H59C 109.2 . . ?
Cl10 C59A H59D 109.2 . . ?
H59C C59A H59D 107.9 . . ?
Cl6B C57B H57A 109.0 . . ?
Cl6B C57B H57B 109.0 . . ?
Cl5B C57B Cl6B 112.9(14) . . ?
Cl5B C57B H57A 109.0 . . ?
Cl5B C57B H57B 109.0 . . ?
H57A C57B H57B 107.8 . . ?
Cl2 C55 Cl1 110.34(18) . . ?
Cl2 C55 H55A 109.6 . . ?
Cl2 C55 H55B 109.6 . . ?
Cl1 C55 H55A 109.6 . . ?
Cl1 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
Cl8A C58A Cl7A 114.8(13) . . ?
Cl8A C58A H58A 108.6 . . ?
Cl8A C58A H58B 108.6 . . ?
Cl7A C58A H58A 108.6 . . ?
Cl7A C58A H58B 108.6 . . ?
H58A C58A H58B 107.6 . . ?
Cl5A C57A Cl6A 112.5(13) . . ?
Cl5A C57A H57C 109.1 . . ?
Cl5A C57A H57D 109.1 . . ?
Cl6A C57A H57C 109.1 . . ?
Cl6A C57A H57D 109.1 . . ?
H57C C57A H57D 107.8 . . ?
Cl4B C56B Cl3B 117.0(13) . . ?
Cl4B C56B H56C 108.0 . . ?
Cl4B C56B H56D 108.0 . . ?
Cl3B C56B H56C 108.0 . . ?
Cl3B C56B H56D 108.0 . . ?
H56C C56B H56D 107.3 . . ?
Cl7B C58B H58C 108.9 . . ?
Cl7B C58B H58D 108.9 . . ?
Cl8B C58B Cl7B 113.5(10) . . ?
Cl8B C58B H58C 108.9 . . ?
Cl8B C58B H58D 108.9 . . ?
H58C C58B H58D 107.7 . . ?

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 C1 N1 71.0(2) . . . . ?
P1 P2 C1 N2 -114.93(19) . . . . ?
P1 P2 C12 C13 -2.7(2) . . . . ?
P1 P2 C12 C17 173.54(17) . . . . ?
P1 P3 C18 N3 70.1(2) . . . . ?
P1 P3 C18 N4 -111.81(19) . . . . ?
P1 P3 C29 C30 0.0(3) . . . . ?
P1 P3 C29 C34 175.2(2) . . . . ?
P1 P4 C35 N5 70.5(3) . . . . ?
P1 P4 C35 N6 -112.48(19) . . . . ?
P1 P4 C46 C47 -2.1(2) . . . . ?
P1 P4 C46 C51 171.68(18) . . . . ?
P2 C12 C13 C14 176.4(2) . . . . ?
P2 C12 C17 C16 -178.3(2) . . . . ?
P3 C29 C30 C31 175.5(3) . . . . ?
P3 C29 C34 C33 -176.5(3) . . . . ?
P4 C46 C47 C48 173.8(2) . . . . ?
P4 C46 C51 C50 -175.9(2) . . . . ?
N1 C2 C3 N2 -1.2(3) . . . . ?
N1 C2 C3 C11 177.5(3) . . . . ?
N3 C19 C20 N4 -1.1(3) . . . . ?
N3 C19 C20 C28 177.9(3) . . . . ?
N5 C36 C37 N6 -0.5(3) . . . . ?
N5 C36 C37 C45 178.5(3) . . . . ?
C1 P2 C12 C13 104.4(2) . . . . ?
C1 P2 C12 C17 -79.4(2) . . . . ?
C1 N1 C2 C3 1.1(3) . . . . ?
C1 N1 C2 C10 -176.8(3) . . . . ?
C1 N1 C4 C5 -133.7(3) . . . . ?
C1 N1 C4 C6 100.5(3) . . . . ?
C1 N2 C3 C2 0.8(3) . . . . ?
C1 N2 C3 C11 -177.9(3) . . . . ?
C1 N2 C7 C8 -99.0(3) . . . . ?
C1 N2 C7 C9 134.4(3) . . . . ?
C2 N1 C1 P2 174.1(2) . . . . ?
C2 N1 C1 N2 -0.6(3) . . . . ?
C2 N1 C4 C5 48.3(3) . . . . ?
C2 N1 C4 C6 -77.5(3) . . . . ?
C3 N2 C1 P2 -175.53(18) . . . . ?
C3 N2 C1 N1 -0.1(3) . . . . ?
C3 N2 C7 C8 73.2(3) . . . . ?
C3 N2 C7 C9 -53.3(4) . . . . ?
C4 N1 C1 P2 -4.2(4) . . . . ?
C4 N1 C1 N2 -178.9(2) . . . . ?
C4 N1 C2 C3 179.4(2) . . . . ?
C4 N1 C2 C10 1.4(4) . . . . ?
C7 N2 C1 P2 -2.1(3) . . . . ?
C7 N2 C1 N1 173.3(2) . . . . ?
C7 N2 C3 C2 -172.4(2) . . . . ?
C7 N2 C3 C11 8.9(4) . . . . ?
C10 C2 C3 N2 176.7(3) . . . . ?
C10 C2 C3 C11 -4.7(5) . . . . ?
C12 P2 C1 N1 -40.4(3) . . . . ?
C12 P2 C1 N2 133.7(2) . . . . ?
C12 C13 C14 C15 1.1(4) . . . . ?
C13 C12 C17 C16 -1.8(4) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C12 2.0(4) . . . . ?
C17 C12 C13 C14 0.3(4) . . . . ?
C18 P3 C29 C30 104.6(3) . . . . ?
C18 P3 C29 C34 -80.2(2) . . . . ?
C18 N3 C19 C20 1.3(3) . . . . ?
C18 N3 C19 C27 -176.9(3) . . . . ?
C18 N3 C21 C22 97.3(3) . . . . ?
C18 N3 C21 C23 -135.3(3) . . . . ?
C18 N4 C20 C19 0.5(3) . . . . ?
C18 N4 C20 C28 -178.6(3) . . . . ?
C18 N4 C24 C25 -97.3(3) . . . . ?
C18 N4 C24 C26 135.3(3) . . . . ?
C19 N3 C18 P3 177.2(2) . . . . ?
C19 N3 C18 N4 -1.0(3) . . . . ?
C19 N3 C21 C22 -76.7(3) . . . . ?
C19 N3 C21 C23 50.7(3) . . . . ?
C20 N4 C18 P3 -178.13(18) . . . . ?
C20 N4 C18 N3 0.3(3) . . . . ?
C20 N4 C24 C25 72.7(4) . . . . ?
C20 N4 C24 C26 -54.7(4) . . . . ?
C21 N3 C18 P3 2.3(4) . . . . ?
C21 N3 C18 N4 -175.9(2) . . . . ?
C21 N3 C19 C20 176.0(2) . . . . ?
C21 N3 C19 C27 -2.3(4) . . . . ?
C24 N4 C18 P3 -6.7(3) . . . . ?
C24 N4 C18 N3 171.8(2) . . . . ?
C24 N4 C20 C19 -170.7(2) . . . . ?
C24 N4 C20 C28 10.2(4) . . . . ?
C27 C19 C20 N4 177.1(3) . . . . ?
C27 C19 C20 C28 -3.9(5) . . . . ?
C29 P3 C18 N3 -38.6(3) . . . . ?
C29 P3 C18 N4 139.5(2) . . . . ?
C29 C30 C31 C32 0.0(6) . . . . ?
C30 C29 C34 C33 -1.0(5) . . . . ?
C30 C31 C32 C33 0.0(7) . . . . ?
C31 C32 C33 C34 -0.5(7) . . . . ?
C32 C33 C34 C29 1.0(6) . . . . ?
C34 C29 C30 C31 0.5(5) . . . . ?
C35 P4 C46 C47 104.0(2) . . . . ?
C35 P4 C46 C51 -82.2(2) . . . . ?
C35 N5 C36 C37 0.5(3) . . . . ?
C35 N5 C36 C44 -179.9(3) . . . . ?
C35 N5 C38 C39 96.3(3) . . . . ?
C35 N5 C38 C40 -137.4(2) . . . . ?
C35 N6 C37 C36 0.2(3) . . . . ?
C35 N6 C37 C45 -178.8(3) . . . . ?
C35 N6 C41 C42 -94.9(3) . . . . ?
C35 N6 C41 C43 137.3(3) . . . . ?
C36 N5 C35 P4 176.9(2) . . . . ?
C36 N5 C35 N6 -0.4(3) . . . . ?
C36 N5 C38 C39 -78.4(3) . . . . ?
C36 N5 C38 C40 48.0(4) . . . . ?
C37 N6 C35 P4 -177.59(19) . . . . ?
C37 N6 C35 N5 0.1(3) . . . . ?
C37 N6 C41 C42 78.8(4) . . . . ?
C37 N6 C41 C43 -49.0(4) . . . . ?
C38 N5 C35 P4 1.4(4) . . . . ?
C38 N5 C35 N6 -175.9(2) . . . . ?
C38 N5 C36 C37 175.9(2) . . . . ?
C38 N5 C36 C44 -4.6(4) . . . . ?
C41 N6 C35 P4 -2.9(3) . . . . ?
C41 N6 C35 N5 174.8(2) . . . . ?
C41 N6 C37 C36 -174.2(2) . . . . ?
C41 N6 C37 C45 6.8(5) . . . . ?
C44 C36 C37 N6 -180.0(3) . . . . ?
C44 C36 C37 C45 -1.0(5) . . . . ?
C46 P4 C35 N5 -39.1(3) . . . . ?
C46 P4 C35 N6 137.9(2) . . . . ?
C46 C47 C48 C49 1.2(4) . . . . ?
C47 C46 C51 C50 -1.7(4) . . . . ?
C47 C48 C49 C50 -1.1(4) . . . . ?
C48 C49 C50 C51 -0.4(4) . . . . ?
C49 C50 C51 C46 1.7(4) . . . . ?
C51 C46 C47 C48 0.2(4) . . . . ?
O5 S2A C53A F4A -178.9(4) . . . . ?
O5 S2A C53A F5A -54.0(5) . . . . ?
O5 S2A C53A F6A 60.8(4) . . . . ?
O5 S2B C53B F4B 170.3(13) . . . . ?
O5 S2B C53B F5B -65.6(15) . . . . ?
O5 S2B C53B F6B 53.1(13) . . . . ?
O6 S2A C53A F4A 61.8(6) . . . . ?
O6 S2A C53A F5A -173.4(5) . . . . ?
O6 S2A C53A F6A -58.6(4) . . . . ?
O6 S2B C53B F4B 45.4(18) . . . . ?
O6 S2B C53B F5B 169.5(15) . . . . ?
O6 S2B C53B F6B -71.8(15) . . . . ?
O4A S2A C53A F4A -60.6(6) . . . . ?
O4A S2A C53A F5A 64.2(6) . . . . ?
O4A S2A C53A F6A 179.0(4) . . . . ?
O4B S2B C53B F4B -66.5(19) . . . . ?
O4B S2B C53B F5B 57.6(19) . . . . ?
O4B S2B C53B F6B 176.3(15) . . . . ?
O7A S3A C54A F7A 167.8(4) . . . . ?
O7A S3A C54A F8A -66.8(4) . . . . ?
O7A S3A C54A F9A 52.6(4) . . . . ?
O8A S3A C54A F7A -72.9(4) . . . . ?
O8A S3A C54A F8A 52.5(4) . . . . ?
O8A S3A C54A F9A 171.9(4) . . . . ?
O9A S3A C54A F7A 47.3(6) . . . . ?
O9A S3A C54A F8A 172.6(5) . . . . ?
O9A S3A C54A F9A -67.9(5) . . . . ?
O1 S1 C52 F1 -60.4(2) . . . . ?
O1 S1 C52 F2 59.7(3) . . . . ?
O1 S1 C52 F3 179.3(2) . . . . ?
O2 S1 C52 F1 178.8(2) . . . . ?
O2 S1 C52 F2 -61.0(3) . . . . ?
O2 S1 C52 F3 58.6(2) . . . . ?
O3 S1 C52 F1 59.1(2) . . . . ?
O3 S1 C52 F2 179.3(2) . . . . ?
O3 S1 C52 F3 -61.1(2) . . . . ?
O8C S3C C54C F7C -68(2) . . . . ?
O8C S3C C54C F8C 56(2) . . . . ?
O8C S3C C54C F9C 170(2) . . . . ?
O7C S3C C54C F7C 175(2) . . . . ?
O7C S3C C54C F8C -61.5(18) . . . . ?
O7C S3C C54C F9C 52.9(19) . . . . ?
O9C S3C C54C F7C 56(2) . . . . ?
O9C S3C C54C F8C 179.3(17) . . . . ?
O9C S3C C54C F9C -66.3(19) . . . . ?
O9B S3B C54B F7B 66.2(12) . . . . ?
O9B S3B C54B F8B -173.0(10) . . . . ?
O9B S3B C54B F9B -53.3(12) . . . . ?
O7B S3B C54B F7B -177.0(12) . . . . ?
O7B S3B C54B F8B -56.2(12) . . . . ?
O7B S3B C54B F9B 63.6(13) . . . . ?
O8B S3B C54B F7B -59.5(13) . . . . ?
O8B S3B C54B F8B 61.3(13) . . . . ?
O8B S3B C54B F9B -179.0(13) . . . . ?

_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 3.213
_oxdiff_exptl_absorpt_empirical_full_min 0.485
