# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_L4PF6
_database_code_depnum_ccdc_archive 'CCDC 2376478'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2024-08-08 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_L4PF6               
;
PROBLEM: Hirshfeld Test Diff for N12 --C65 . 12.8 s.u.
RESPONSE: Flexible parts of the ligand are slightly disordered. 
Attempts to model these disorders have increased number of refined parameters 
without significant Rfactors improvement.
Only pathological disorders were modeled (see _refine_special_details section).
;
# end Validation Reply Form
_audit_creation_date             2023-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C87 H86 N13 S, F6 P, 0.75(C3 H5 N), 0.25(C3 H5 N), 0.25(C5 H12 O)'
_chemical_formula_sum            'C91.25 H94 F6 N14 O0.25 P S'
_chemical_formula_weight         1567.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C91 H93 F6 N14.5 P S'
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                   14.55269(18)
_cell_length_b                   17.0818(3)
_cell_length_c                   20.3355(2)
_cell_angle_alpha                65.7564(12)
_cell_angle_beta                 69.7158(11)
_cell_angle_gamma                74.9477(12)
_cell_volume                     4282.57(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34398
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      74.5720
_cell_measurement_theta_min      2.4850
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1653
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 5 0.1049
-1 0 1 0.0755
1 0 -1 0.0755
0 1 0 0.0270
0 -1 0 0.0270
-1 -1 -5 0.0600
3 1 2 0.1249

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
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
0.9987 0.9996 5.0000 0.0240 0.0042 -0.3851
-1.0004 0.0003 1.0003 0.0643 0.1224 -0.0818
1.0004 -0.0003 -1.0003 -0.0643 -0.1224 0.0818
0.0005 1.0002 0.0002 -0.0892 0.0431 0.0127
-0.0005 -1.0002 -0.0002 0.0892 -0.0431 -0.0127
-0.9987 -0.9996 -5.0000 -0.0240 -0.0042 0.3851
2.9999 0.9991 1.9994 -0.1342 -0.2546 -0.1415

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70432
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.236
_diffrn_reflns_theta_min         2.477
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_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    -63.00 -35.00   0.50    4.00    --  -57.33 125.00  60.00   56
  2  ω    -95.00 -24.00   0.50    4.00    --  -57.33   0.00  90.00  142
  3  ω    -50.00 -24.00   0.50    4.00    --  -57.33 -15.00 120.00   52
  4  ω   -104.00 -24.00   0.50    4.00    --  -57.33 -15.00-150.00  160
  5  ω   -103.00 -77.00   0.50    4.00    --  -57.33 -15.00 120.00   52
  6  ω     29.00  68.00   0.50    4.00    --   60.44 -94.00 120.00   78
  7  ω     21.00  59.00   0.50    4.00    --   60.44 -94.00-150.00   76
  8  ω     27.00  66.00   0.50    4.00    --   60.44  15.00  90.00   78
  9  ω     71.00  99.00   0.50    4.00    --   60.44  29.00 105.00   56
 10  ω     73.00 105.00   0.50    4.00    --   60.44  15.00  90.00   64
 11  ω     21.00  47.00   0.50    4.00    --   60.44 -94.00-120.00   52
 12  ω     26.00  56.00   0.50    4.00    --   60.44 -94.00 -30.00   60
 13  ω     59.00 102.00   0.50    4.00    --   60.44  15.00-180.00   86
 14  ω     43.00 100.00   0.50    4.00    --   74.94-125.00 -60.00  114
 15  ω     77.00 104.00   0.50    4.00    --   74.94-125.00-180.00   54
 16  ω     75.00 120.00   0.50    4.00    --   74.94  29.00 105.00   90
 17  ω     35.00  63.00   0.50    4.00    --   74.94 -94.00 150.00   56
 18  ω     37.00  74.00   0.50    4.00    --   74.94 -94.00   0.00   74
 19  ω     40.00  89.00   0.50    4.00    --   74.94-125.00  90.00   98
 20  ω     40.00  73.00   0.50    4.00    --   79.80 -94.00 -30.00   66
 21  ω     63.00  89.00   0.50    4.00    --   79.80   0.00-180.00   52
 22  ω     40.00  70.00   0.50    4.00    --   79.80 -94.00 -90.00   60
 23  ω     47.00 124.00   0.50    4.00    --   79.80  15.00-180.00  154
 24  ω     40.00  66.00   0.50    4.00    --   79.80 -94.00-150.00   52
 25  ω     41.00  67.00   0.50    4.00    --   79.80 -94.00  90.00   52
 26  ω     96.00 121.00   0.50    4.00    --   79.80  15.00 -30.00   50
 27  ω     55.00  93.00   0.50    4.00    --   79.80-125.00 -30.00   76
 28  ω     36.00  65.00   0.50    4.00    --   79.80-125.00  30.00   58
 29  ω     58.00  87.00   0.50    4.00    --   79.80 -94.00-180.00   58
 30  ω     43.00  69.00   0.50    4.00    --   79.80 -94.00   0.00   52
 31  ω     41.00  78.00   0.50    4.00    --   79.80 -94.00  60.00   74
 32  ω     40.00  74.00   0.50    4.00    --   79.80 -94.00 120.00   68
 33  ω     52.00 109.00   0.50    4.00    --   79.80-125.00  60.00  114
 34  ω     53.00  82.00   0.50    4.00    --   79.80-125.00-180.00   58
 35  ω     75.00 130.00   0.50    4.00    --   83.50  16.00 -65.78  110
 36  ω     43.00  75.00   0.50    4.00    --   83.50-126.00 102.07   64
 37  ω     40.00 111.00   0.50    4.00    --   83.50-124.00 -94.62  142
 38  ω     42.00 111.00   0.50    4.00    --   83.50-125.00 -37.77  138
 39  ω     50.00 109.00   0.50    4.00    --   83.50  16.00  40.15  118
 40  ω     78.00 103.00   0.50    4.00    --   83.50-112.00 139.43   50
 41  ω     50.00 125.00   0.50    4.00    --   83.50  16.00  98.05  150
 42  ω     96.00 121.00   0.50    4.00    --   83.50-137.00-140.93   50
 43  ω     53.00 124.00   0.50    4.00    --   83.50  19.00-118.26  142
 44  ω     86.00 112.00   0.50    4.00    --   83.50-126.00 102.07   52
 45  ω     48.00  81.00   0.50    4.00    --   83.50-137.00-140.93   66
 46  ω     89.00 116.00   0.50    4.00    --   83.50-131.00 120.80   54
 47  ω     39.00 114.00   0.50    4.00    --   83.50-130.00  28.46  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0347343000
_diffrn_orient_matrix_UB_12      -0.0891496000
_diffrn_orient_matrix_UB_13      0.0295521000
_diffrn_orient_matrix_UB_21      -0.1084979000
_diffrn_orient_matrix_UB_22      0.0431478000
_diffrn_orient_matrix_UB_23      0.0138793000
_diffrn_orient_matrix_UB_31      0.0018749000
_diffrn_orient_matrix_UB_32      0.0127110000
_diffrn_orient_matrix_UB_33      -0.0799456000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14644
_reflns_number_total             17309
_reflns_odcompleteness_completeness 99.50
_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 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_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 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         17309
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0979
_refine_ls_restrained_S_all      1.169
_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)+(0.1763P)²+4.0062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2832
_refine_ls_wR_factor_ref         0.2940
_refine_special_details          
;
Disorder:
PF6 counter ion is disordered in the structure and is located onto 
two different sites. Occupancies were fixed to 0.5 each but one PF6 
is still slightly disordered around its position. This later was split 
onto 2 parts with fixed occupancies 0.25-0.25. 
Finally, the total count of PF6 counter ion is 1.
A solvent propionitrile molecule is disordered and occupancies 
where fixed to the best value that gives reasonable ADPs. 
Another disordered propionitrile molecule was found very close to 
(and slightly superimposed with) a disordered Tert-butyl-methyl-ether 
and a PF6 ion. Occupancies of both ether and propionitrile were fixed 
to 0.25 each and were refined with isotropic ADPs. 
Finally, in total, we obtain the following chemical formula moiety:
C87H86N13S, F6P, C3H5N, 0.25(C5H12O)

;
_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
 P3-F13 = P3-F14 = P3-F15 = P3-F16 = P3-F17 = P3-F18
 1.65 with sigma of 0.02
 P2-F7 = P2-F8 = P2-F9 = P2-F10 = P2-F11 = P2-F12
 1.65 with sigma of 0.02
 F14-F17
 2.2 with sigma of 0.04
 F13-F15 \\sim F14-F16 \\sim F18-F17
 with sigma of 0.05
 P3-F13 \\sim P3-F14 \\sim P3-F15 \\sim P3-F16 \\sim P3-F17 \\sim P3-F18
 with sigma of 0.02
 F13-F14 \\sim F13-F16 \\sim F13-F17 \\sim F13-F18 \\sim F15-F14 \\sim F15-F16
\\sim F15-F17 \\sim F15-F18
 with sigma of 0.04
 F7-F8 \\sim F9-F10 \\sim F11-F12
 with sigma of 0.05
 P2-F7 \\sim P2-F8 \\sim P2-F9 \\sim P2-F10 \\sim P2-F11 \\sim P2-F12
 with sigma of 0.02
 F7-F8 \\sim F7-F9 \\sim F7-F10 \\sim F7-F11 \\sim F9-F8 \\sim F9-F10 \\sim
F9-F11 \\sim F9-F12
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P3 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
P2 \\sim F7 \\sim F8 \\sim F9 \\sim F10 \\sim F11 \\sim F12: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(P2) = Uanis(P3)
Uanis(F7) = Uanis(F14)
Uanis(F18) = Uanis(F9)
Uanis(F12) = Uanis(F13)
Uanis(F10) = Uanis(F15)
Uanis(F8) = Uanis(F16)
Uanis(F11) = Uanis(F17)
4. Rigid body (RIGU) restrains
 P3, F13, F14, F15, F16, F17, F18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F7, F8, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H68C)=Sof(H68D)=Sof(C69B)=Sof(H69C)=Sof(H69D)=Sof(H70C)=Sof(H70D)=1-FVAR(1)
 Sof(H68A)=Sof(H68B)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H70A)=Sof(H70B)=FVAR(1)
 Sof(H85C)=Sof(H85D)=Sof(C86B)=Sof(H86D)=Sof(H86E)=Sof(H86F)=1-FVAR(2)
 Sof(H85A)=Sof(H85B)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=FVAR(2)
 Fixed Sof: P1(0.5) F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) N1S(0.75)
 C2S(0.75) C3S(0.75) H3SC(0.25) H3SD(0.25) H3SA(0.5) H3SB(0.5) C4S(0.25)
 H4SA(0.25) H4SB(0.25) H4SC(0.25) C5S(0.5) H5SA(0.5) H5SB(0.5) H5SC(0.5)
 C90(0.5) H90C(0.25) H90D(0.25) H90E(0.25) H90A(0.25) H90B(0.25) O88(0.25)
 C89(0.25) N14(0.25) P2(0.25) F7(0.25) F8(0.25) F9(0.25) F10(0.25) F11(0.25)
 F12(0.25) P3(0.25) F13(0.25) F14(0.25) F15(0.25) F16(0.25) F17(0.25) F18(0.25)
 C91(0.25) H91A(0.25) H91B(0.25) H91C(0.25) C92(0.25) C93(0.25) H93A(0.25)
 H93B(0.25) H93C(0.25) C88(0.25) H88A(0.25) H88B(0.25) H88C(0.25) C94(0.25)
 H94A(0.25) H94B(0.25) H94C(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C37(H37A,H37B), C65(H65A,H65B), C66(H66A,H66B), C68(H68A,
 H68B), C68(H68C,H68D), C69(H69A,H69B), C69B(H69C,H69D), C70(H70A,H70B),
 C70(H70C,H70D), C84(H84A,H84B), C85(H85A,H85B), C85(H85C,H85D), C3S(H3SC,H3SD),
  C3S(H3SA,H3SB), C90(H90A,H90B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12), C17(H17), C22(H22),
 C23(H23), C25(H25), C27(H27), C31(H31), C33(H33), C34(H34), C39(H39), C43(H43),
  C44(H44), C46(H46), C47(H47), C50(H50), C53(H53), C54(H54), C60(H60),
 C61(H61), C62(H62), C63(H63), C72(H72), C73(H73), C79(H79), C80(H80), C81(H81),
  C82(H82)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C87(H87A,H87B,H87C), C14(H14A,H14B,H14C), C20(H20A,H20B,
 H20C), C36(H36A,H36B,H36C), C49(H49A,H49B,H49C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C), C67(H67A,H67B,H67C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C86(H86A,H86B,H86C), C86B(H86D,H86E,H86F), C4S(H4SA,H4SB,H4SC), C5S(H5SA,H5SB,
 H5SC), C90(H90C,H90D,H90E), C91(H91A,H91B,H91C), C93(H93A,H93B,H93C), C88(H88A,
 H88B,H88C), C94(H94A,H94B,H94C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.61025(5) 0.86417(4) 0.44001(4) 0.0453(2) Uani 1 1 d . . . . .
N1 N 0.6261(2) 0.66051(17) -0.20090(15) 0.0515(6) Uani 1 1 d . . . . .
N2 N 0.5501(2) 0.66091(18) -0.01132(16) 0.0545(6) Uani 1 1 d . . . . .
N3 N 0.47346(19) 0.60556(15) -0.05814(14) 0.0474(6) Uani 1 1 d . . . . .
N4 N 0.4871(2) 0.65748(18) 0.36721(15) 0.0551(6) Uani 1 1 d . . . . .
N5 N 0.5605(2) 0.51918(17) 0.40585(14) 0.0532(6) Uani 1 1 d . . . . .
N6 N 0.6789(2) 0.57846(15) 0.46528(13) 0.0467(5) Uani 1 1 d . . . . .
N7 N 0.8278(2) 0.56491(18) 0.58010(15) 0.0533(6) Uani 1 1 d . . . . .
N8 N 0.8493(2) 0.47238(16) 0.52124(14) 0.0524(6) Uani 1 1 d . . . . .
N9 N 0.8962(2) 0.4628(3) 0.94873(17) 0.0731(9) Uani 1 1 d . . . . .
N10 N 0.9737(2) 0.5807(3) 0.90097(17) 0.0820(11) Uani 1 1 d . . . . .
N11 N 0.8553(2) 0.6277(2) 1.02964(19) 0.0765(10) Uani 1 1 d . . . . .
N12 N 0.9832(3) 0.8871(4) 0.1438(3) 0.123(2) Uani 1 1 d . . . . .
N13 N 0.4991(2) 0.85558(16) 0.77913(15) 0.0510(6) Uani 1 1 d . . . . .
C1 C 0.8801(3) 0.6993(3) -0.3324(2) 0.0734(11) Uani 1 1 d . . . . .
H1A H 0.939949 0.661838 -0.320212 0.110 Uiso 1 1 calc R U . . .
H1B H 0.891196 0.760017 -0.353933 0.110 Uiso 1 1 calc R U . . .
H1C H 0.864135 0.684830 -0.368825 0.110 Uiso 1 1 calc R U . . .
C87 C 1.0067(4) 0.6618(4) 0.8915(2) 0.1003(18) Uani 1 1 d . . . . .
H87A H 1.020225 0.654699 0.937766 0.151 Uiso 1 1 calc R U . . .
H87B H 0.954570 0.710774 0.880624 0.151 Uiso 1 1 calc R U . . .
H87C H 1.067025 0.672808 0.849950 0.151 Uiso 1 1 calc R U . . .
C2 C 0.7961(3) 0.6857(2) -0.2629(2) 0.0568(8) Uani 1 1 d . . . . .
C3 C 0.7043(3) 0.6728(2) -0.26086(19) 0.0528(7) Uani 1 1 d . . . . .
H3 H 0.696917 0.672897 -0.305494 0.063 Uiso 1 1 calc R U . . .
C4 C 0.6371(2) 0.65885(18) -0.13718(18) 0.0481(7) Uani 1 1 d . . . . .
C5 C 0.7259(3) 0.6722(2) -0.1339(2) 0.0573(8) Uani 1 1 d . . . . .
H5 H 0.731834 0.671887 -0.088699 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8043(3) 0.6857(2) -0.1970(2) 0.0620(9) Uani 1 1 d . . . . .
H6 H 0.864920 0.695245 -0.195499 0.074 Uiso 1 1 calc R U . . .
C7 C 0.5536(2) 0.64297(19) -0.06988(18) 0.0495(7) Uani 1 1 d . . . . .
C8 C 0.4636(3) 0.6337(2) 0.04187(19) 0.0534(7) Uani 1 1 d . . . . .
C9 C 0.4240(3) 0.6328(3) 0.1152(2) 0.0629(9) Uani 1 1 d . . . . .
H9 H 0.456189 0.656087 0.135141 0.075 Uiso 1 1 calc R U . . .
C10 C 0.3373(3) 0.5975(3) 0.1586(2) 0.0625(9) Uani 1 1 d . . . . .
C11 C 0.2894(3) 0.5650(2) 0.1273(2) 0.0560(8) Uani 1 1 d . . . . .
H11 H 0.229321 0.542098 0.157253 0.067 Uiso 1 1 calc R U . . .
C12 C 0.3264(2) 0.5653(2) 0.05500(18) 0.0510(7) Uani 1 1 d . . . . .
H12 H 0.293177 0.543470 0.034668 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4147(2) 0.59902(19) 0.01331(17) 0.0475(7) Uani 1 1 d . . . . .
C14 C 0.4507(3) 0.5739(2) -0.10682(18) 0.0522(7) Uani 1 1 d . . . . .
H14A H 0.411319 0.526155 -0.076001 0.078 Uiso 1 1 calc R U . . .
H14B H 0.512450 0.553237 -0.138149 0.078 Uiso 1 1 calc R U . . .
H14C H 0.413177 0.621061 -0.138909 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2906(3) 0.5919(4) 0.2398(2) 0.0807(13) Uani 1 1 d . . . . .
H15A H 0.250765 0.648415 0.240185 0.097 Uiso 1 1 calc R U . . .
H15B H 0.244796 0.547874 0.264684 0.097 Uiso 1 1 calc R U . . .
C16 C 0.3630(3) 0.5691(3) 0.2854(2) 0.0699(11) Uani 1 1 d . . . . .
C17 C 0.3821(3) 0.6320(3) 0.3040(2) 0.0645(9) Uani 1 1 d . . . . .
H17 H 0.349837 0.689877 0.288930 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4507(3) 0.6069(2) 0.34576(18) 0.0576(8) Uani 1 1 d . . . . .
C19 C 0.5526(2) 0.6032(2) 0.40244(17) 0.0492(7) Uani 1 1 d . . . . .
C20 C 0.6254(3) 0.4412(2) 0.4369(2) 0.0609(8) Uani 1 1 d . . . . .
H20A H 0.690004 0.439884 0.400084 0.091 Uiso 1 1 calc R U . . .
H20B H 0.595937 0.389780 0.448981 0.091 Uiso 1 1 calc R U . . .
H20C H 0.633753 0.441512 0.482607 0.091 Uiso 1 1 calc R U . . .
C21 C 0.4960(3) 0.5217(2) 0.36845(18) 0.0563(8) Uani 1 1 d . . . . .
C22 C 0.4775(3) 0.4580(3) 0.3499(2) 0.0679(10) Uani 1 1 d . . . . .
H22 H 0.509134 0.399910 0.365431 0.081 Uiso 1 1 calc R U . . .
C23 C 0.4117(3) 0.4837(3) 0.3085(2) 0.0727(11) Uani 1 1 d . . . . .
H23 H 0.398109 0.442053 0.294638 0.087 Uiso 1 1 calc R U . . .
C24 C 0.6096(2) 0.63421(18) 0.43245(15) 0.0435(6) Uani 1 1 d . . . . .
C25 C 0.5881(2) 0.72117(18) 0.42482(15) 0.0421(6) Uani 1 1 d . . . . .
H25 H 0.538380 0.758285 0.401499 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6405(2) 0.75285(17) 0.45187(14) 0.0396(5) Uani 1 1 d . . . . .
C27 C 0.7113(2) 0.69604(18) 0.48712(15) 0.0414(6) Uani 1 1 d . . . . .
H27 H 0.747396 0.715547 0.507110 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7279(2) 0.60973(18) 0.49233(15) 0.0427(6) Uani 1 1 d . . . . .
C29 C 0.8014(2) 0.54950(19) 0.53130(16) 0.0468(6) Uani 1 1 d . . . . .
C30 C 0.8957(3) 0.4932(2) 0.60460(18) 0.0567(8) Uani 1 1 d . . . . .
C31 C 0.9467(3) 0.4728(3) 0.6581(2) 0.0706(10) Uani 1 1 d . . . . .
H31 H 0.936711 0.510493 0.684385 0.085 Uiso 1 1 calc R U . . .
C32 C 1.0114(3) 0.3970(3) 0.6717(2) 0.0814(13) Uani 1 1 d . . . . .
C33 C 1.0263(3) 0.3426(3) 0.6328(2) 0.0837(14) Uani 1 1 d . . . . .
H33 H 1.072705 0.291409 0.642328 0.100 Uiso 1 1 calc R U . . .
C34 C 0.9762(3) 0.3597(3) 0.5804(2) 0.0737(11) Uani 1 1 d . . . . .
H34 H 0.986332 0.321505 0.554512 0.088 Uiso 1 1 calc R U . . .
C35 C 0.9102(3) 0.4362(2) 0.56801(18) 0.0574(8) Uani 1 1 d . . . . .
C36 C 0.8469(3) 0.4347(3) 0.4696(2) 0.0692(10) Uani 1 1 d . . . . .
H36A H 0.912600 0.404516 0.452642 0.104 Uiso 1 1 calc R U . . .
H36B H 0.827591 0.480688 0.426320 0.104 Uiso 1 1 calc R U . . .
H36C H 0.798813 0.393368 0.495082 0.104 Uiso 1 1 calc R U . . .
C37 C 1.0718(4) 0.3690(4) 0.7277(3) 0.109(2) Uani 1 1 d . . . . .
H37A H 1.061336 0.309058 0.762218 0.131 Uiso 1 1 calc R U . . .
H37B H 1.142791 0.367725 0.699861 0.131 Uiso 1 1 calc R U . . .
C38 C 1.0485(3) 0.4252(4) 0.7737(2) 0.0930(17) Uani 1 1 d . . . . .
C39 C 0.9815(3) 0.4095(4) 0.8421(2) 0.0895(15) Uani 1 1 d . . . . .
H39 H 0.948267 0.359940 0.863698 0.107 Uiso 1 1 calc R U . . .
C40 C 0.9616(3) 0.4654(3) 0.8804(2) 0.0766(12) Uani 1 1 d . . . . .
C41 C 0.9057(3) 0.5324(3) 0.9588(2) 0.0746(12) Uani 1 1 d . . . . .
C42 C 1.0102(3) 0.5372(4) 0.8499(2) 0.0899(16) Uani 1 1 d . . . . .
C43 C 1.0804(4) 0.5567(5) 0.7795(2) 0.114(2) Uani 1 1 d . . . . .
H43 H 1.114197 0.605833 0.758232 0.137 Uiso 1 1 calc R U . . .
C44 C 1.0965(4) 0.4993(5) 0.7436(2) 0.116(2) Uani 1 1 d . . . . .
H44 H 1.142845 0.510315 0.695604 0.139 Uiso 1 1 calc R U . . .
C45 C 0.8452(3) 0.5537(3) 1.02493(19) 0.0648(10) Uani 1 1 d . . . . .
C46 C 0.7784(3) 0.4997(3) 1.0805(2) 0.0699(10) Uani 1 1 d . . . . .
H46 H 0.771928 0.448185 1.076211 0.084 Uiso 1 1 calc R U . . .
C47 C 0.7222(3) 0.5214(3) 1.1412(2) 0.0759(12) Uani 1 1 d . . . . .
H47 H 0.675881 0.485012 1.179387 0.091 Uiso 1 1 calc R U . . .
C48 C 0.7319(3) 0.5963(3) 1.1477(2) 0.0750(11) Uani 1 1 d . . . . .
C49 C 0.6731(4) 0.6220(4) 1.2149(3) 0.1018(16) Uani 1 1 d . . . . .
H49A H 0.690302 0.677110 1.208144 0.153 Uiso 1 1 calc R U . . .
H49B H 0.688383 0.577051 1.260196 0.153 Uiso 1 1 calc R U . . .
H49C H 0.602267 0.628572 1.219966 0.153 Uiso 1 1 calc R U . . .
C50 C 0.7991(3) 0.6470(3) 1.0903(2) 0.0734(10) Uani 1 1 d . . . . .
H50 H 0.806120 0.698793 1.093889 0.088 Uiso 1 1 calc R U . . .
C51 C 0.7149(2) 0.88487(18) 0.45472(18) 0.0475(7) Uani 1 1 d . . . . .
C52 C 0.8056(2) 0.8906(2) 0.3965(2) 0.0558(8) Uani 1 1 d . . . . .
C53 C 0.8117(2) 0.8901(2) 0.3274(2) 0.0554(8) Uani 1 1 d . . . . .
H53 H 0.751377 0.890324 0.319093 0.066 Uiso 1 1 calc R U . . .
C54 C 0.8971(3) 0.8894(3) 0.2684(3) 0.0735(11) Uani 1 1 d . . . . .
H54 H 0.958243 0.889355 0.275605 0.088 Uiso 1 1 calc R U . . .
C55 C 0.8987(3) 0.8889(3) 0.2008(3) 0.0778(11) Uani 1 1 d . . . . .
C56 C 0.8111(3) 0.8965(2) 0.1723(2) 0.0606(8) Uani 1 1 d . . . . .
C57 C 0.7520(3) 0.9876(2) 0.1617(2) 0.0680(10) Uani 1 1 d . . . . .
H57A H 0.716333 0.992379 0.210903 0.102 Uiso 1 1 calc R U . . .
H57B H 0.704528 0.997440 0.133831 0.102 Uiso 1 1 calc R U . . .
H57C H 0.797404 1.031165 0.133759 0.102 Uiso 1 1 calc R U . . .
C58 C 0.7424(3) 0.8272(2) 0.2195(3) 0.0721(10) Uani 1 1 d . . . . .
H58A H 0.707838 0.833773 0.268140 0.108 Uiso 1 1 calc R U . . .
H58B H 0.781430 0.769588 0.227271 0.108 Uiso 1 1 calc R U . . .
H58C H 0.693961 0.833869 0.193405 0.108 Uiso 1 1 calc R U . . .
C59 C 0.8640(3) 0.8883(3) 0.0960(3) 0.0760(11) Uani 1 1 d . . . . .
C60 C 0.8262(4) 0.8889(3) 0.0419(3) 0.0841(13) Uani 1 1 d . . . . .
H60 H 0.756879 0.895557 0.049485 0.101 Uiso 1 1 calc R U . . .
C61 C 0.8924(5) 0.8797(3) -0.0239(3) 0.1058(19) Uani 1 1 d . . . . .
H61 H 0.868026 0.878547 -0.061164 0.127 Uiso 1 1 calc R U . . .
C62 C 0.9929(6) 0.8721(5) -0.0354(4) 0.132(3) Uani 1 1 d . . . . .
H62 H 1.036769 0.863687 -0.079796 0.159 Uiso 1 1 calc R U . . .
C63 C 1.0312(5) 0.8763(6) 0.0158(4) 0.145(3) Uani 1 1 d . . . . .
H63 H 1.100248 0.874892 0.006184 0.175 Uiso 1 1 calc R U . . .
C64 C 0.9649(4) 0.8829(4) 0.0824(3) 0.1068(19) Uani 1 1 d . . . . .
C65 C 1.0900(5) 0.9032(4) 0.1400(4) 0.117(2) Uani 1 1 d . . . . .
H65A H 1.128053 0.932442 0.087908 0.141 Uiso 1 1 calc R U . . .
H65B H 1.084178 0.936676 0.171402 0.141 Uiso 1 1 calc R U . . .
C66 C 1.1308(8) 0.8166(4) 0.1697(4) 0.156(3) Uani 1 1 d . . . . .
H66A H 1.133280 0.781606 0.140422 0.188 Uiso 1 1 calc R U . . .
H66B H 1.097037 0.788225 0.223247 0.188 Uiso 1 1 calc R U . . .
C67 C 1.2479(5) 0.8408(7) 0.1563(7) 0.188(5) Uani 1 1 d . . . . .
H67A H 1.248017 0.851627 0.200011 0.282 Uiso 1 1 calc R U . . .
H67B H 1.262442 0.892443 0.111368 0.282 Uiso 1 1 calc R U . . .
H67C H 1.298299 0.791678 0.150154 0.282 Uiso 1 1 calc R U . . .
C68 C 0.8962(3) 0.8973(4) 0.4138(3) 0.0892(14) Uani 1 1 d . . . . .
H68A H 0.944225 0.926817 0.366779 0.107 Uiso 0.583(12) 1 calc R U P A 1
H68B H 0.928639 0.838629 0.438004 0.107 Uiso 0.583(12) 1 calc R U P A 1
H68C H 0.953135 0.861329 0.391106 0.107 Uiso 0.417(12) 1 calc R U P A 2
H68D H 0.909492 0.958173 0.387613 0.107 Uiso 0.417(12) 1 calc R U P A 2
C69 C 0.8628(6) 0.9507(6) 0.4680(4) 0.075(3) Uani 0.583(12) 1 d . . P A 1
H69A H 0.921013 0.950877 0.482429 0.090 Uiso 0.583(12) 1 calc R U P A 1
H69B H 0.839569 1.011441 0.440175 0.090 Uiso 0.583(12) 1 calc R U P A 1
C69B C 0.8951(7) 0.8751(7) 0.4836(5) 0.064(3) Uani 0.417(12) 1 d . . P A 2
H69C H 0.952142 0.894692 0.485402 0.077 Uiso 0.417(12) 1 calc R U P A 2
H69D H 0.901954 0.811125 0.507248 0.077 Uiso 0.417(12) 1 calc R U P A 2
C70 C 0.7883(3) 0.9190(3) 0.5328(2) 0.0734(11) Uani 1 1 d . . . . .
H70A H 0.761396 0.963508 0.556488 0.088 Uiso 0.583(12) 1 calc R U P A 1
H70B H 0.818071 0.867324 0.568147 0.088 Uiso 0.583(12) 1 calc R U P A 1
H70C H 0.785694 0.896084 0.586601 0.088 Uiso 0.417(12) 1 calc R U P A 2
H70D H 0.784679 0.982831 0.513984 0.088 Uiso 0.417(12) 1 calc R U P A 2
C71 C 0.7034(3) 0.89435(19) 0.52199(19) 0.0512(7) Uani 1 1 d . . . . .
C72 C 0.6159(2) 0.87808(18) 0.58118(18) 0.0497(7) Uani 1 1 d . . . . .
H72 H 0.564122 0.863665 0.571625 0.060 Uiso 1 1 calc R U . . .
C73 C 0.5977(3) 0.88096(19) 0.65159(19) 0.0524(7) Uani 1 1 d . . . . .
H73 H 0.645678 0.900712 0.660849 0.063 Uiso 1 1 calc R U . . .
C74 C 0.5131(2) 0.85657(18) 0.70974(18) 0.0490(7) Uani 1 1 d . . . . .
C75 C 0.4231(3) 0.82686(19) 0.70858(19) 0.0522(7) Uani 1 1 d . . . . .
C76 C 0.3670(3) 0.9008(2) 0.6556(2) 0.0657(9) Uani 1 1 d . . . . .
H76A H 0.407450 0.912502 0.603646 0.099 Uiso 1 1 calc R U . . .
H76B H 0.353469 0.953171 0.667970 0.099 Uiso 1 1 calc R U . . .
H76C H 0.304445 0.883713 0.661667 0.099 Uiso 1 1 calc R U . . .
C77 C 0.4506(3) 0.7444(2) 0.6885(2) 0.0555(8) Uani 1 1 d . . . . .
H77A H 0.487440 0.758461 0.635459 0.083 Uiso 1 1 calc R U . . .
H77B H 0.390215 0.721842 0.697608 0.083 Uiso 1 1 calc R U . . .
H77C H 0.491785 0.700505 0.719561 0.083 Uiso 1 1 calc R U . . .
C78 C 0.3616(3) 0.8067(2) 0.7891(2) 0.0562(8) Uani 1 1 d . . . . .
C79 C 0.2723(3) 0.7739(2) 0.8259(3) 0.0682(10) Uani 1 1 d . . . . .
H79 H 0.237998 0.762383 0.799429 0.082 Uiso 1 1 calc R U . . .
C80 C 0.2340(3) 0.7581(3) 0.9025(3) 0.0741(11) Uani 1 1 d . . . . .
H80 H 0.173598 0.734573 0.928746 0.089 Uiso 1 1 calc R U . . .
C81 C 0.2832(3) 0.7765(2) 0.9407(2) 0.0688(10) Uani 1 1 d . . . . .
H81 H 0.255653 0.765174 0.992898 0.083 Uiso 1 1 calc R U . . .
C82 C 0.3717(3) 0.8110(2) 0.9049(2) 0.0610(8) Uani 1 1 d . . . . .
H82 H 0.404820 0.824521 0.930963 0.073 Uiso 1 1 calc R U . . .
C83 C 0.4093(2) 0.82476(19) 0.82842(19) 0.0527(7) Uani 1 1 d . . . . .
C84 C 0.5662(3) 0.8826(2) 0.8031(2) 0.0587(8) Uani 1 1 d . . . . .
H84A H 0.634549 0.873854 0.771740 0.070 Uiso 1 1 calc R U . . .
H84B H 0.564440 0.845558 0.855701 0.070 Uiso 1 1 calc R U . . .
C85 C 0.5394(4) 0.9766(3) 0.7971(3) 0.0827(13) Uani 1 1 d . . . . .
H85A H 0.473899 0.982388 0.833099 0.099 Uiso 0.613(11) 1 calc R U P B 1
H85B H 0.587753 0.989628 0.814193 0.099 Uiso 0.613(11) 1 calc R U P B 1
H85C H 0.523341 1.011059 0.748751 0.099 Uiso 0.387(11) 1 calc R U P B 2
H85D H 0.478368 0.981427 0.837440 0.099 Uiso 0.387(11) 1 calc R U P B 2
C86 C 0.5352(7) 1.0405(4) 0.7280(4) 0.082(2) Uani 0.613(11) 1 d . . P B 1
H86A H 0.483784 1.032138 0.711560 0.122 Uiso 0.613(11) 1 calc R U P B 1
H86B H 0.599320 1.036558 0.691124 0.122 Uiso 0.613(11) 1 calc R U P B 1
H86C H 0.519686 1.097654 0.732616 0.122 Uiso 0.613(11) 1 calc R U P B 1
C86B C 0.6139(11) 1.0168(11) 0.8018(9) 0.109(6) Uani 0.387(11) 1 d . . P B 2
H86D H 0.596013 1.079905 0.784297 0.163 Uiso 0.387(11) 1 calc R U P B 2
H86E H 0.678826 1.001590 0.770264 0.163 Uiso 0.387(11) 1 calc R U P B 2
H86F H 0.616430 0.995574 0.853886 0.163 Uiso 0.387(11) 1 calc R U P B 2
P1 P 0.1675(2) 0.7682(2) 0.63315(16) 0.0909(8) Uani 0.5 1 d . . P C 1
F1 F 0.2703(6) 0.7836(7) 0.5753(5) 0.154(3) Uani 0.5 1 d . . P C 1
F2 F 0.0596(4) 0.7524(4) 0.6942(4) 0.1026(17) Uani 0.5 1 d . . P C 1
F3 F 0.1142(5) 0.8391(5) 0.5723(4) 0.115(2) Uani 0.5 1 d . . P C 1
F4 F 0.1611(5) 0.6944(5) 0.6085(4) 0.1060(18) Uani 0.5 1 d . . P C 1
F5 F 0.1682(6) 0.8360(6) 0.6651(5) 0.144(3) Uani 0.5 1 d . . P C 1
F6 F 0.2184(5) 0.7027(6) 0.6956(4) 0.132(3) Uani 0.5 1 d . . P C 1
N1S N 0.4139(7) 0.9566(6) -0.0214(5) 0.139(3) Uani 0.75 1 d . . P . .
C2S C 0.4759(7) 0.9091(5) 0.0025(5) 0.106(2) Uani 0.75 1 d . . P F .
C3S C 0.5803(12) 0.8390(7) 0.0145(7) 0.166(6) Uani 0.75 1 d . . P . .
H3SC H 0.591197 0.838873 0.059959 0.199 Uiso 0.25 1 calc R U P D 2
H3SD H 0.563979 0.780818 0.027264 0.199 Uiso 0.25 1 calc R U P D 2
H3SA H 0.641760 0.865633 -0.014792 0.199 Uiso 0.5 1 calc R U P E 1
H3SB H 0.584001 0.785027 0.006065 0.199 Uiso 0.5 1 calc R U P E 1
C4S C 0.6714(18) 0.8445(11) -0.0384(14) 0.092(7) Uani 0.25 1 d . . P F 2
H4SA H 0.677044 0.811893 -0.069890 0.138 Uiso 0.25 1 calc R U P F 2
H4SB H 0.724056 0.820005 -0.012903 0.138 Uiso 0.25 1 calc R U P F 2
H4SC H 0.677650 0.905339 -0.069678 0.138 Uiso 0.25 1 calc R U P F 2
C5S C 0.5462(9) 0.8267(7) 0.1078(8) 0.113(4) Uani 0.5 1 d . . P F 1
H5SA H 0.569887 0.871729 0.113379 0.170 Uiso 0.5 1 calc R U P F 1
H5SB H 0.575223 0.769476 0.136202 0.170 Uiso 0.5 1 calc R U P F 1
H5SC H 0.473923 0.832019 0.126778 0.170 Uiso 0.5 1 calc R U P F 1
C90 C 0.2575(8) 0.7871(7) 0.4146(6) 0.085(2) Uiso 0.5 1 d . . P . .
H90C H 0.245522 0.750155 0.392973 0.127 Uiso 0.25 1 calc R U P G 2
H90D H 0.324811 0.802024 0.390081 0.127 Uiso 0.25 1 calc R U P G 2
H90E H 0.209843 0.840166 0.407106 0.127 Uiso 0.25 1 calc R U P G 2
H90A H 0.308311 0.739981 0.402641 0.101 Uiso 0.25 1 calc R U P H 1
H90B H 0.221002 0.763554 0.468209 0.101 Uiso 0.25 1 calc R U P H 1
O88 O 0.2456(9) 0.7387(8) 0.4980(7) 0.082(3) Uiso 0.25 1 d . . P I 2
C89 C 0.1888(10) 0.8126(9) 0.3694(8) 0.057(3) Uiso 0.25 1 d . . P I 1
N14 N 0.1466(12) 0.8334(10) 0.3266(9) 0.084(4) Uiso 0.25 1 d . . P I 1
P2 P -0.1076(6) 0.9238(5) 0.7274(4) 0.0758(15) Uani 0.25 1 d D U P J 2
F7 F -0.0428(9) 0.9483(9) 0.6456(6) 0.103(3) Uani 0.25 1 d D U P J 2
F8 F -0.1310(10) 0.8709(11) 0.8106(6) 0.105(3) Uani 0.25 1 d D U P J 2
F9 F -0.2015(10) 0.9038(13) 0.7168(7) 0.075(2) Uani 0.25 1 d D U P J 2
F10 F -0.0452(8) 0.8225(7) 0.7385(6) 0.097(2) Uani 0.25 1 d D U P J 2
F11 F -0.0257(12) 0.9224(9) 0.7647(9) 0.123(4) Uani 0.25 1 d D U P J 2
F12 F -0.1285(12) 1.0260(7) 0.7075(11) 0.144(4) Uani 0.25 1 d D U P J 2
P3 P -0.1371(6) 0.9447(5) 0.7368(4) 0.0758(15) Uani 0.25 1 d D U P K 3
F13 F -0.2223(10) 1.0156(8) 0.7524(9) 0.144(4) Uani 0.25 1 d D U P K 3
F14 F -0.0939(10) 1.0035(8) 0.6527(6) 0.103(3) Uani 0.25 1 d D U P K 3
F15 F -0.0458(8) 0.8798(7) 0.7184(6) 0.097(2) Uani 0.25 1 d D U P K 3
F16 F -0.1850(10) 0.8809(10) 0.8173(6) 0.105(3) Uani 0.25 1 d D U P K 3
F17 F -0.0623(12) 0.9731(10) 0.7610(9) 0.123(4) Uani 0.25 1 d D U P K 3
F18 F -0.1874(11) 0.9115(13) 0.6966(7) 0.075(2) Uani 0.25 1 d D U P K 3
C91 C 0.3068(14) 0.8513(12) 0.5025(11) 0.080(4) Uiso 0.25 1 d . . P I 2
H91A H 0.364416 0.810988 0.516301 0.120 Uiso 0.25 1 calc R U P I 2
H91B H 0.288208 0.894072 0.527048 0.120 Uiso 0.25 1 calc R U P I 2
H91C H 0.323288 0.881085 0.447965 0.120 Uiso 0.25 1 calc R U P I 2
C92 C 0.2187(13) 0.8001(12) 0.5280(10) 0.074(4) Uiso 0.25 1 d . . P I 2
C93 C 0.1227(15) 0.8646(14) 0.5082(13) 0.088(5) Uiso 0.25 1 d . . P I 2
H93A H 0.139649 0.901628 0.455185 0.133 Uiso 0.25 1 calc R U P I 2
H93B H 0.098519 0.900884 0.539309 0.133 Uiso 0.25 1 calc R U P I 2
H93C H 0.071062 0.830998 0.518095 0.133 Uiso 0.25 1 calc R U P I 2
C88 C 0.310(2) 0.8618(17) 0.4028(15) 0.113(7) Uiso 0.25 1 d . . P I 1
H88A H 0.361813 0.873374 0.355164 0.170 Uiso 0.25 1 calc R U P I 1
H88B H 0.339390 0.845372 0.443992 0.170 Uiso 0.25 1 calc R U P I 1
H88C H 0.261548 0.914113 0.401570 0.170 Uiso 0.25 1 calc R U P I 1
C94 C 0.241(3) 0.720(3) 0.624(2) 0.145(11) Uiso 0.25 1 d . . P I 2
H94A H 0.182900 0.690479 0.654575 0.218 Uiso 0.25 1 calc R U P I 2
H94B H 0.253124 0.752049 0.649640 0.218 Uiso 0.25 1 calc R U P I 2
H94C H 0.298955 0.676875 0.615029 0.218 Uiso 0.25 1 calc R U P I 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
S1 C26 1.769(3) . ?
S1 C51 1.794(3) . ?
N1 C3 1.334(4) . ?
N1 C4 1.348(4) . ?
N2 C7 1.328(4) . ?
N2 C8 1.385(4) . ?
N3 C7 1.376(4) . ?
N3 C13 1.382(4) . ?
N3 C14 1.464(4) . ?
N4 C18 1.388(4) . ?
N4 C19 1.323(4) . ?
N5 C19 1.384(4) . ?
N5 C20 1.461(5) . ?
N5 C21 1.382(4) . ?
N6 C24 1.348(4) . ?
N6 C28 1.345(4) . ?
N7 C29 1.316(4) . ?
N7 C30 1.392(4) . ?
N8 C29 1.381(4) . ?
N8 C35 1.374(4) . ?
N8 C36 1.453(4) . ?
N9 C40 1.376(5) . ?
N9 C41 1.334(6) . ?
N10 C87 1.500(7) . ?
N10 C41 1.365(5) . ?
N10 C42 1.398(7) . ?
N11 C45 1.353(6) . ?
N11 C50 1.340(6) . ?
N12 C55 1.370(6) . ?
N12 C64 1.398(7) . ?
N12 C65 1.617(9) . ?
N13 C74 1.347(4) . ?
N13 C83 1.416(4) . ?
N13 C84 1.467(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.492(6) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C2 C3 1.393(4) . ?
C2 C6 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(4) . ?
C4 C7 1.462(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(5) . ?
C6 H6 0.9500 . ?
C8 C9 1.395(5) . ?
C8 C13 1.408(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C10 C11 1.415(4) . ?
C10 C15 1.524(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.513(5) . ?
C16 C17 1.392(5) . ?
C16 C23 1.407(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(5) . ?
C18 C21 1.388(5) . ?
C19 C24 1.478(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.399(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.361(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(4) . ?
C26 C27 1.393(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(4) . ?
C28 C29 1.475(4) . ?
C30 C31 1.403(5) . ?
C30 C35 1.387(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(6) . ?
C32 C33 1.385(7) . ?
C32 C37 1.525(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.503(8) . ?
C38 C39 1.360(6) . ?
C38 C44 1.411(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(7) . ?
C40 C42 1.383(7) . ?
C41 C45 1.459(6) . ?
C42 C43 1.405(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.359(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(6) . ?
C48 C49 1.510(7) . ?
C48 C50 1.374(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 0.9500 . ?
C51 C52 1.429(5) . ?
C51 C71 1.391(4) . ?
C52 C53 1.379(5) . ?
C52 C68 1.519(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.398(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.371(6) . ?
C55 C56 1.530(6) . ?
C56 C57 1.539(5) . ?
C56 C58 1.529(6) . ?
C56 C59 1.521(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.384(7) . ?
C59 C64 1.382(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.395(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.378(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.373(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.392(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.402(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.760(12) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 H68C 0.9900 . ?
C68 H68D 0.9900 . ?
C68 C69 1.582(9) . ?
C68 C69B 1.305(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.390(8) . ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
C69B C70 1.706(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 H70C 0.9900 . ?
C70 H70D 0.9900 . ?
C70 C71 1.512(5) . ?
C71 C72 1.412(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.382(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.393(5) . ?
C74 C75 1.533(4) . ?
C75 C76 1.542(4) . ?
C75 C77 1.542(4) . ?
C75 C78 1.510(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.386(5) . ?
C78 C83 1.385(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.393(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.384(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.388(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.396(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.514(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 H85C 0.9900 . ?
C85 H85D 0.9900 . ?
C85 C86 1.391(9) . ?
C85 C86B 1.472(12) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
P1 F1 1.556(9) . ?
P1 F2 1.635(7) . ?
P1 F3 1.596(7) . ?
P1 F4 1.569(7) . ?
P1 F5 1.547(8) . ?
P1 F6 1.572(8) . ?
N1S C2S 1.144(11) . ?
C2S C3S 1.695(17) . ?
C3S H3SC 0.9900 . ?
C3S H3SD 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.38(3) . ?
C3S C5S 1.721(18) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C90 H90C 0.9800 . ?
C90 H90D 0.9800 . ?
C90 H90E 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 O88 1.518(16) . ?
C90 C89 1.457(17) . ?
C90 C88 1.55(3) . ?
O88 C92 1.33(2) . ?
C89 N14 1.12(2) . ?
P2 F7 1.542(9) . ?
P2 F8 1.517(9) . ?
P2 F9 1.593(10) . ?
P2 F10 1.696(10) . ?
P2 F11 1.612(10) . ?
P2 F12 1.592(10) . ?
F8 F11 1.740(19) . ?
P3 F13 1.539(10) . ?
P3 F14 1.581(9) . ?
P3 F15 1.538(10) . ?
P3 F16 1.579(9) . ?
P3 F17 1.583(9) . ?
P3 F18 1.593(10) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C92 1.56(3) . ?
C92 C93 1.60(3) . ?
C92 C94 1.95(4) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?

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
C26 S1 C51 102.14(13) . . ?
C3 N1 C4 117.6(3) . . ?
C7 N2 C8 105.3(3) . . ?
C7 N3 C13 106.5(2) . . ?
C7 N3 C14 130.0(3) . . ?
C13 N3 C14 123.5(3) . . ?
C19 N4 C18 104.8(3) . . ?
C19 N5 C20 130.4(3) . . ?
C21 N5 C19 105.9(3) . . ?
C21 N5 C20 123.6(3) . . ?
C28 N6 C24 117.3(2) . . ?
C29 N7 C30 104.5(3) . . ?
C29 N8 C36 130.6(3) . . ?
C35 N8 C29 106.1(3) . . ?
C35 N8 C36 123.2(3) . . ?
C41 N9 C40 105.1(4) . . ?
C41 N10 C87 129.7(4) . . ?
C41 N10 C42 104.9(4) . . ?
C42 N10 C87 125.4(4) . . ?
C50 N11 C45 117.9(3) . . ?
C55 N12 C64 112.2(4) . . ?
C55 N12 C65 125.4(5) . . ?
C64 N12 C65 121.8(5) . . ?
C74 N13 C83 111.6(3) . . ?
C74 N13 C84 125.9(3) . . ?
C83 N13 C84 122.5(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N10 C87 H87A 109.5 . . ?
N10 C87 H87B 109.5 . . ?
N10 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C3 C2 C1 121.5(3) . . ?
C6 C2 C1 122.3(3) . . ?
C6 C2 C3 116.2(3) . . ?
N1 C3 C2 124.8(3) . . ?
N1 C3 H3 117.6 . . ?
C2 C3 H3 117.6 . . ?
N1 C4 C5 121.8(3) . . ?
N1 C4 C7 118.9(3) . . ?
C5 C4 C7 119.2(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C2 C6 H6 119.6 . . ?
C5 C6 C2 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
N2 C7 N3 112.7(3) . . ?
N2 C7 C4 122.0(3) . . ?
N3 C7 C4 125.3(3) . . ?
N2 C8 C9 130.8(3) . . ?
N2 C8 C13 109.7(3) . . ?
C9 C8 C13 119.5(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 C15 122.6(3) . . ?
C11 C10 C15 117.9(3) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.7(3) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 121.6 . . ?
C11 C12 C13 116.7(3) . . ?
C13 C12 H12 121.6 . . ?
N3 C13 C8 105.8(3) . . ?
N3 C13 C12 131.8(3) . . ?
C12 C13 C8 122.4(3) . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 108.5 . . ?
C10 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 C10 115.1(3) . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 C23 120.0(3) . . ?
C23 C16 C15 119.6(4) . . ?
C16 C17 H17 121.2 . . ?
C16 C17 C18 117.7(4) . . ?
C18 C17 H17 121.2 . . ?
N4 C18 C17 129.1(4) . . ?
N4 C18 C21 110.4(3) . . ?
C21 C18 C17 120.5(3) . . ?
N4 C19 N5 112.8(3) . . ?
N4 C19 C24 120.7(3) . . ?
N5 C19 C24 126.5(3) . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C18 106.1(3) . . ?
N5 C21 C22 131.5(4) . . ?
C18 C21 C22 122.3(3) . . ?
C21 C22 H22 121.8 . . ?
C23 C22 C21 116.4(4) . . ?
C23 C22 H22 121.8 . . ?
C16 C23 H23 118.5 . . ?
C22 C23 C16 123.1(3) . . ?
C22 C23 H23 118.5 . . ?
N6 C24 C19 119.7(3) . . ?
N6 C24 C25 123.2(2) . . ?
C25 C24 C19 117.1(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 S1 116.7(2) . . ?
C25 C26 C27 118.9(2) . . ?
C27 C26 S1 124.4(2) . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.3(2) . . ?
C28 C27 H27 120.8 . . ?
N6 C28 C27 123.4(3) . . ?
N6 C28 C29 118.6(2) . . ?
C27 C28 C29 118.0(2) . . ?
N7 C29 N8 113.1(3) . . ?
N7 C29 C28 122.2(3) . . ?
N8 C29 C28 124.7(3) . . ?
N7 C30 C31 130.2(3) . . ?
C35 C30 N7 110.3(3) . . ?
C35 C30 C31 119.6(3) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(4) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 C33 120.4(4) . . ?
C31 C32 C37 123.1(5) . . ?
C33 C32 C37 116.4(4) . . ?
C32 C33 H33 118.6 . . ?
C32 C33 C34 122.7(4) . . ?
C34 C33 H33 118.6 . . ?
C33 C34 H34 122.0 . . ?
C33 C34 C35 116.0(4) . . ?
C35 C34 H34 122.0 . . ?
N8 C35 C30 106.1(3) . . ?
N8 C35 C34 131.3(4) . . ?
C30 C35 C34 122.6(4) . . ?
N8 C36 H36A 109.5 . . ?
N8 C36 H36B 109.5 . . ?
N8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 108.4 . . ?
C32 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 C32 115.4(4) . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C39 C38 C37 123.3(6) . . ?
C39 C38 C44 118.2(6) . . ?
C44 C38 C37 118.6(5) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(6) . . ?
C40 C39 H39 119.9 . . ?
N9 C40 C39 129.7(5) . . ?
N9 C40 C42 109.8(5) . . ?
C42 C40 C39 120.5(4) . . ?
N9 C41 N10 113.3(4) . . ?
N9 C41 C45 121.5(4) . . ?
N10 C41 C45 125.2(5) . . ?
N10 C42 C43 131.2(6) . . ?
C40 C42 N10 106.9(4) . . ?
C40 C42 C43 121.9(6) . . ?
C42 C43 H43 122.5 . . ?
C44 C43 C42 115.1(6) . . ?
C44 C43 H43 122.5 . . ?
C38 C44 H44 117.9 . . ?
C43 C44 C38 124.2(5) . . ?
C43 C44 H44 117.9 . . ?
N11 C45 C41 118.3(4) . . ?
N11 C45 C46 121.5(4) . . ?
C46 C45 C41 120.2(4) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.1(4) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.5(4) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C49 122.5(4) . . ?
C50 C48 C47 117.2(4) . . ?
C50 C48 C49 120.3(5) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N11 C50 C48 123.8(4) . . ?
N11 C50 H50 118.1 . . ?
C48 C50 H50 118.1 . . ?
C52 C51 S1 118.0(2) . . ?
C71 C51 S1 118.3(3) . . ?
C71 C51 C52 123.7(3) . . ?
C51 C52 C68 117.0(3) . . ?
C53 C52 C51 122.1(3) . . ?
C53 C52 C68 120.9(4) . . ?
C52 C53 H53 116.4 . . ?
C52 C53 C54 127.1(3) . . ?
C54 C53 H53 116.4 . . ?
C53 C54 H54 117.7 . . ?
C55 C54 C53 124.5(4) . . ?
C55 C54 H54 117.7 . . ?
N12 C55 C54 123.7(4) . . ?
N12 C55 C56 107.7(4) . . ?
C54 C55 C56 128.4(3) . . ?
C55 C56 C57 109.0(3) . . ?
C58 C56 C55 116.1(3) . . ?
C58 C56 C57 110.4(3) . . ?
C59 C56 C55 101.2(3) . . ?
C59 C56 C57 109.5(3) . . ?
C59 C56 C58 110.2(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C56 130.3(4) . . ?
C64 C59 C56 109.8(4) . . ?
C64 C59 C60 119.9(4) . . ?
C59 C60 H60 120.8 . . ?
C59 C60 C61 118.4(5) . . ?
C61 C60 H60 120.8 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(6) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 119.2 . . ?
C63 C62 C61 121.6(5) . . ?
C63 C62 H62 119.2 . . ?
C62 C63 H63 121.3 . . ?
C62 C63 C64 117.4(7) . . ?
C64 C63 H63 121.3 . . ?
C59 C64 N12 108.6(4) . . ?
C59 C64 C63 122.0(6) . . ?
C63 C64 N12 129.4(6) . . ?
N12 C65 H65A 112.0 . . ?
N12 C65 H65B 112.0 . . ?
H65A C65 H65B 109.7 . . ?
C66 C65 N12 98.6(6) . . ?
C66 C65 H65A 112.0 . . ?
C66 C65 H65B 112.0 . . ?
C65 C66 H66A 112.7 . . ?
C65 C66 H66B 112.7 . . ?
C65 C66 C67 95.0(6) . . ?
H66A C66 H66B 110.2 . . ?
C67 C66 H66A 112.7 . . ?
C67 C66 H66B 112.7 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C52 C68 H68A 109.9 . . ?
C52 C68 H68B 109.9 . . ?
C52 C68 H68C 107.6 . . ?
C52 C68 H68D 107.6 . . ?
C52 C68 C69 108.8(4) . . ?
H68A C68 H68B 108.3 . . ?
H68C C68 H68D 107.0 . . ?
C69 C68 H68A 109.9 . . ?
C69 C68 H68B 109.9 . . ?
C69B C68 C52 119.0(6) . . ?
C69B C68 H68C 107.6 . . ?
C69B C68 H68D 107.6 . . ?
C68 C69 H69A 108.6 . . ?
C68 C69 H69B 108.6 . . ?
H69A C69 H69B 107.6 . . ?
C70 C69 C68 114.4(6) . . ?
C70 C69 H69A 108.6 . . ?
C70 C69 H69B 108.6 . . ?
C68 C69B H69C 109.3 . . ?
C68 C69B H69D 109.3 . . ?
C68 C69B C70 111.7(7) . . ?
H69C C69B H69D 107.9 . . ?
C70 C69B H69C 109.3 . . ?
C70 C69B H69D 109.3 . . ?
C69 C70 H70A 108.4 . . ?
C69 C70 H70B 108.4 . . ?
C69 C70 C71 115.6(4) . . ?
C69B C70 H70C 110.3 . . ?
C69B C70 H70D 110.3 . . ?
H70A C70 H70B 107.4 . . ?
H70C C70 H70D 108.5 . . ?
C71 C70 C69B 107.2(4) . . ?
C71 C70 H70A 108.4 . . ?
C71 C70 H70B 108.4 . . ?
C71 C70 H70C 110.3 . . ?
C71 C70 H70D 110.3 . . ?
C51 C71 C70 119.0(3) . . ?
C51 C71 C72 121.4(3) . . ?
C72 C71 C70 119.6(3) . . ?
C71 C72 H72 116.6 . . ?
C73 C72 C71 126.7(3) . . ?
C73 C72 H72 116.6 . . ?
C72 C73 H73 118.1 . . ?
C72 C73 C74 123.8(3) . . ?
C74 C73 H73 118.1 . . ?
N13 C74 C73 122.9(3) . . ?
N13 C74 C75 108.6(3) . . ?
C73 C74 C75 128.6(3) . . ?
C74 C75 C76 110.8(3) . . ?
C74 C75 C77 112.6(3) . . ?
C76 C75 C77 111.2(3) . . ?
C78 C75 C74 101.7(3) . . ?
C78 C75 C76 110.5(3) . . ?
C78 C75 C77 109.7(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C75 131.1(3) . . ?
C83 C78 C75 109.2(3) . . ?
C83 C78 C79 119.7(4) . . ?
C78 C79 H79 120.7 . . ?
C78 C79 C80 118.7(4) . . ?
C80 C79 H79 120.7 . . ?
C79 C80 H80 119.7 . . ?
C81 C80 C79 120.6(4) . . ?
C81 C80 H80 119.7 . . ?
C80 C81 H81 119.0 . . ?
C80 C81 C82 121.9(4) . . ?
C82 C81 H81 119.0 . . ?
C81 C82 H82 121.8 . . ?
C81 C82 C83 116.3(4) . . ?
C83 C82 H82 121.8 . . ?
C78 C83 N13 108.9(3) . . ?
C78 C83 C82 122.8(3) . . ?
C82 C83 N13 128.3(3) . . ?
N13 C84 H84A 109.1 . . ?
N13 C84 H84B 109.1 . . ?
N13 C84 C85 112.6(3) . . ?
H84A C84 H84B 107.8 . . ?
C85 C84 H84A 109.1 . . ?
C85 C84 H84B 109.1 . . ?
C84 C85 H85A 107.6 . . ?
C84 C85 H85B 107.6 . . ?
C84 C85 H85C 108.0 . . ?
C84 C85 H85D 108.0 . . ?
H85A C85 H85B 107.0 . . ?
H85C C85 H85D 107.2 . . ?
C86 C85 C84 119.0(5) . . ?
C86 C85 H85A 107.6 . . ?
C86 C85 H85B 107.6 . . ?
C86B C85 C84 117.2(8) . . ?
C86B C85 H85C 108.0 . . ?
C86B C85 H85D 108.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C86B H86D 109.5 . . ?
C85 C86B H86E 109.5 . . ?
C85 C86B H86F 109.5 . . ?
H86D C86B H86E 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
F1 P1 F2 179.7(5) . . ?
F1 P1 F3 90.3(5) . . ?
F1 P1 F4 91.0(5) . . ?
F1 P1 F6 90.7(5) . . ?
F3 P1 F2 89.8(4) . . ?
F4 P1 F2 89.3(4) . . ?
F4 P1 F3 91.0(4) . . ?
F4 P1 F6 92.5(4) . . ?
F5 P1 F1 93.6(5) . . ?
F5 P1 F2 86.1(4) . . ?
F5 P1 F3 91.9(5) . . ?
F5 P1 F4 174.5(5) . . ?
F5 P1 F6 84.5(5) . . ?
F6 P1 F2 89.2(4) . . ?
F6 P1 F3 176.3(5) . . ?
N1S C2S C3S 164.9(11) . . ?
C2S C3S H3SC 106.0 . . ?
C2S C3S H3SD 106.1 . . ?
C2S C3S H3SA 113.5 . . ?
C2S C3S H3SB 113.5 . . ?
C2S C3S C5S 90.7(10) . . ?
H3SC C3S H3SD 106.3 . . ?
H3SA C3S H3SB 110.8 . . ?
C4S C3S C2S 125.1(10) . . ?
C4S C3S H3SC 106.1 . . ?
C4S C3S H3SD 106.0 . . ?
C5S C3S H3SA 113.5 . . ?
C5S C3S H3SB 113.5 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C3S C5S H5SA 109.5 . . ?
C3S C5S H5SB 109.5 . . ?
C3S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
H90C C90 H90D 109.5 . . ?
H90C C90 H90E 109.5 . . ?
H90D C90 H90E 109.5 . . ?
H90A C90 H90B 107.7 . . ?
O88 C90 H90C 109.5 . . ?
O88 C90 H90D 109.5 . . ?
O88 C90 H90E 109.5 . . ?
C89 C90 H90A 108.8 . . ?
C89 C90 H90B 108.8 . . ?
C89 C90 C88 113.9(13) . . ?
C88 C90 H90A 108.8 . . ?
C88 C90 H90B 108.8 . . ?
C92 O88 C90 105.2(12) . . ?
N14 C89 C90 170.9(16) . . ?
F7 P2 F9 99.2(7) . . ?
F7 P2 F10 85.6(7) . . ?
F7 P2 F11 97.3(8) . . ?
F7 P2 F12 83.1(9) . . ?
F8 P2 F7 154.7(10) . . ?
F8 P2 F9 94.1(7) . . ?
F8 P2 F10 71.9(8) . . ?
F8 P2 F11 67.5(8) . . ?
F8 P2 F12 114.7(11) . . ?
F9 P2 F10 94.7(8) . . ?
F9 P2 F11 161.6(9) . . ?
F11 P2 F10 78.5(7) . . ?
F12 P2 F9 103.0(10) . . ?
F12 P2 F10 160.4(9) . . ?
F12 P2 F11 87.1(9) . . ?
P2 F8 F11 58.8(6) . . ?
P2 F11 F8 53.7(5) . . ?
F13 P3 F14 93.4(8) . . ?
F13 P3 F16 87.9(8) . . ?
F13 P3 F17 94.8(9) . . ?
F13 P3 F18 96.9(9) . . ?
F14 P3 F17 89.6(8) . . ?
F14 P3 F18 80.8(8) . . ?
F15 P3 F13 175.0(9) . . ?
F15 P3 F14 83.4(7) . . ?
F15 P3 F16 95.7(8) . . ?
F15 P3 F17 81.4(8) . . ?
F15 P3 F18 86.4(8) . . ?
F16 P3 F14 173.9(9) . . ?
F16 P3 F17 96.2(9) . . ?
F16 P3 F18 93.1(8) . . ?
F17 P3 F18 165.3(9) . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
O88 C92 C91 109.6(15) . . ?
O88 C92 C93 112.9(16) . . ?
O88 C92 C94 93.4(16) . . ?
C91 C92 C93 110.6(15) . . ?
C91 C92 C94 97.1(17) . . ?
C93 C92 C94 130.9(18) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C88 H88A 109.5 . . ?
C90 C88 H88B 109.5 . . ?
C90 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 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
S1 C26 C27 C28 -179.8(2) . . . . ?
S1 C51 C52 C53 7.1(4) . . . . ?
S1 C51 C52 C68 -172.8(3) . . . . ?
S1 C51 C71 C70 -175.1(3) . . . . ?
S1 C51 C71 C72 7.5(4) . . . . ?
N1 C4 C5 C6 -1.2(5) . . . . ?
N1 C4 C7 N2 -163.3(3) . . . . ?
N1 C4 C7 N3 19.5(4) . . . . ?
N2 C8 C9 C10 -176.6(4) . . . . ?
N2 C8 C13 N3 0.1(3) . . . . ?
N2 C8 C13 C12 178.9(3) . . . . ?
N4 C18 C21 N5 1.0(4) . . . . ?
N4 C18 C21 C22 -175.9(3) . . . . ?
N4 C19 C24 N6 -177.1(3) . . . . ?
N4 C19 C24 C25 2.7(4) . . . . ?
N5 C19 C24 N6 1.8(5) . . . . ?
N5 C19 C24 C25 -178.3(3) . . . . ?
N5 C21 C22 C23 -176.5(4) . . . . ?
N6 C24 C25 C26 0.3(4) . . . . ?
N6 C28 C29 N7 -156.6(3) . . . . ?
N6 C28 C29 N8 23.3(5) . . . . ?
N7 C30 C31 C32 -179.4(4) . . . . ?
N7 C30 C35 N8 -1.0(4) . . . . ?
N7 C30 C35 C34 178.5(3) . . . . ?
N9 C40 C42 N10 -0.1(4) . . . . ?
N9 C40 C42 C43 -179.0(4) . . . . ?
N9 C41 C45 N11 -176.8(3) . . . . ?
N9 C41 C45 C46 2.2(5) . . . . ?
N10 C41 C45 N11 1.1(5) . . . . ?
N10 C41 C45 C46 -179.9(3) . . . . ?
N10 C42 C43 C44 -178.4(4) . . . . ?
N11 C45 C46 C47 -0.3(5) . . . . ?
N12 C55 C56 C57 -109.3(5) . . . . ?
N12 C55 C56 C58 125.3(5) . . . . ?
N12 C55 C56 C59 6.0(5) . . . . ?
N12 C65 C66 C67 175.7(6) . . . . ?
N13 C74 C75 C76 115.3(3) . . . . ?
N13 C74 C75 C77 -119.5(3) . . . . ?
N13 C74 C75 C78 -2.1(3) . . . . ?
N13 C84 C85 C86 -57.5(7) . . . . ?
N13 C84 C85 C86B -165.5(8) . . . . ?
C1 C2 C3 N1 -179.8(3) . . . . ?
C1 C2 C6 C5 -179.4(3) . . . . ?
C87 N10 C41 N9 -178.9(4) . . . . ?
C87 N10 C41 C45 3.1(6) . . . . ?
C87 N10 C42 C40 179.0(4) . . . . ?
C87 N10 C42 C43 -2.3(7) . . . . ?
C3 N1 C4 C5 2.0(4) . . . . ?
C3 N1 C4 C7 -178.3(3) . . . . ?
C3 C2 C6 C5 1.1(5) . . . . ?
C4 N1 C3 C2 -1.2(5) . . . . ?
C4 C5 C6 C2 -0.4(5) . . . . ?
C5 C4 C7 N2 16.5(4) . . . . ?
C5 C4 C7 N3 -160.7(3) . . . . ?
C6 C2 C3 N1 -0.4(5) . . . . ?
C7 N2 C8 C9 176.8(4) . . . . ?
C7 N2 C8 C13 -0.2(3) . . . . ?
C7 N3 C13 C8 0.0(3) . . . . ?
C7 N3 C13 C12 -178.6(3) . . . . ?
C7 C4 C5 C6 179.0(3) . . . . ?
C8 N2 C7 N3 0.2(3) . . . . ?
C8 N2 C7 C4 -177.3(3) . . . . ?
C8 C9 C10 C11 -1.5(6) . . . . ?
C8 C9 C10 C15 178.5(4) . . . . ?
C9 C8 C13 N3 -177.2(3) . . . . ?
C9 C8 C13 C12 1.6(5) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
C9 C10 C15 C16 -38.9(6) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C10 C15 C16 C17 106.3(5) . . . . ?
C10 C15 C16 C23 -73.3(5) . . . . ?
C11 C10 C15 C16 141.1(4) . . . . ?
C11 C12 C13 N3 176.7(3) . . . . ?
C11 C12 C13 C8 -1.7(5) . . . . ?
C13 N3 C7 N2 -0.2(3) . . . . ?
C13 N3 C7 C4 177.3(3) . . . . ?
C13 C8 C9 C10 0.1(5) . . . . ?
C14 N3 C7 N2 -177.9(3) . . . . ?
C14 N3 C7 C4 -0.4(5) . . . . ?
C14 N3 C13 C8 177.9(3) . . . . ?
C14 N3 C13 C12 -0.7(5) . . . . ?
C15 C10 C11 C12 -178.6(4) . . . . ?
C15 C16 C17 C18 -179.4(3) . . . . ?
C15 C16 C23 C22 -179.7(4) . . . . ?
C16 C17 C18 N4 175.5(4) . . . . ?
C16 C17 C18 C21 -1.1(5) . . . . ?
C17 C16 C23 C22 0.8(6) . . . . ?
C17 C18 C21 N5 178.2(3) . . . . ?
C17 C18 C21 C22 1.3(5) . . . . ?
C18 N4 C19 N5 -0.5(4) . . . . ?
C18 N4 C19 C24 178.6(3) . . . . ?
C18 C21 C22 C23 -0.4(6) . . . . ?
C19 N4 C18 C17 -177.2(4) . . . . ?
C19 N4 C18 C21 -0.4(4) . . . . ?
C19 N5 C21 C18 -1.3(4) . . . . ?
C19 N5 C21 C22 175.3(4) . . . . ?
C19 C24 C25 C26 -179.6(3) . . . . ?
C20 N5 C19 N4 177.6(3) . . . . ?
C20 N5 C19 C24 -1.4(5) . . . . ?
C20 N5 C21 C18 -178.1(3) . . . . ?
C20 N5 C21 C22 -1.5(6) . . . . ?
C21 N5 C19 N4 1.2(4) . . . . ?
C21 N5 C19 C24 -177.9(3) . . . . ?
C21 C22 C23 C16 -0.6(6) . . . . ?
C23 C16 C17 C18 0.1(6) . . . . ?
C24 N6 C28 C27 -0.8(4) . . . . ?
C24 N6 C28 C29 177.6(3) . . . . ?
C24 C25 C26 S1 179.6(2) . . . . ?
C24 C25 C26 C27 -1.3(4) . . . . ?
C25 C26 C27 C28 1.3(4) . . . . ?
C26 S1 C51 C52 74.5(3) . . . . ?
C26 S1 C51 C71 -105.4(2) . . . . ?
C26 C27 C28 N6 -0.2(4) . . . . ?
C26 C27 C28 C29 -178.6(3) . . . . ?
C27 C28 C29 N7 21.9(4) . . . . ?
C27 C28 C29 N8 -158.2(3) . . . . ?
C28 N6 C24 C19 -179.3(3) . . . . ?
C28 N6 C24 C25 0.8(4) . . . . ?
C29 N7 C30 C31 -178.2(4) . . . . ?
C29 N7 C30 C35 1.2(4) . . . . ?
C29 N8 C35 C30 0.4(4) . . . . ?
C29 N8 C35 C34 -179.1(4) . . . . ?
C30 N7 C29 N8 -1.0(4) . . . . ?
C30 N7 C29 C28 178.9(3) . . . . ?
C30 C31 C32 C33 0.5(7) . . . . ?
C30 C31 C32 C37 179.0(4) . . . . ?
C31 C30 C35 N8 178.5(3) . . . . ?
C31 C30 C35 C34 -2.0(6) . . . . ?
C31 C32 C33 C34 -1.7(7) . . . . ?
C31 C32 C37 C38 6.2(8) . . . . ?
C32 C33 C34 C35 0.9(7) . . . . ?
C32 C37 C38 C39 92.5(6) . . . . ?
C32 C37 C38 C44 -85.8(6) . . . . ?
C33 C32 C37 C38 -175.3(5) . . . . ?
C33 C34 C35 N8 -179.7(4) . . . . ?
C33 C34 C35 C30 0.9(6) . . . . ?
C35 N8 C29 N7 0.4(4) . . . . ?
C35 N8 C29 C28 -179.5(3) . . . . ?
C35 C30 C31 C32 1.2(6) . . . . ?
C36 N8 C29 N7 -175.2(4) . . . . ?
C36 N8 C29 C28 4.9(6) . . . . ?
C36 N8 C35 C30 176.4(3) . . . . ?
C36 N8 C35 C34 -3.1(6) . . . . ?
C37 C32 C33 C34 179.8(5) . . . . ?
C37 C38 C39 C40 -178.1(3) . . . . ?
C37 C38 C44 C43 178.9(4) . . . . ?
C38 C39 C40 N9 178.8(3) . . . . ?
C38 C39 C40 C42 -0.7(5) . . . . ?
C39 C38 C44 C43 0.5(6) . . . . ?
C39 C40 C42 N10 179.4(3) . . . . ?
C39 C40 C42 C43 0.5(6) . . . . ?
C40 N9 C41 N10 -0.1(4) . . . . ?
C40 N9 C41 C45 178.0(3) . . . . ?
C40 C42 C43 C44 0.1(6) . . . . ?
C41 N9 C40 C39 -179.4(4) . . . . ?
C41 N9 C40 C42 0.1(4) . . . . ?
C41 N10 C42 C40 0.1(4) . . . . ?
C41 N10 C42 C43 178.8(4) . . . . ?
C41 C45 C46 C47 -179.3(3) . . . . ?
C42 N10 C41 N9 0.0(4) . . . . ?
C42 N10 C41 C45 -178.0(3) . . . . ?
C42 C43 C44 C38 -0.7(7) . . . . ?
C44 C38 C39 C40 0.2(5) . . . . ?
C45 N11 C50 C48 -0.1(6) . . . . ?
C45 C46 C47 C48 -0.4(6) . . . . ?
C46 C47 C48 C49 -178.5(4) . . . . ?
C46 C47 C48 C50 0.8(6) . . . . ?
C47 C48 C50 N11 -0.6(6) . . . . ?
C49 C48 C50 N11 178.7(4) . . . . ?
C50 N11 C45 C41 179.6(3) . . . . ?
C50 N11 C45 C46 0.6(5) . . . . ?
C51 S1 C26 C25 -163.3(2) . . . . ?
C51 S1 C26 C27 17.8(3) . . . . ?
C51 C52 C53 C54 -175.3(4) . . . . ?
C51 C52 C68 C69 -33.8(6) . . . . ?
C51 C52 C68 C69B 17.8(8) . . . . ?
C51 C71 C72 C73 176.5(3) . . . . ?
C52 C51 C71 C70 5.0(5) . . . . ?
C52 C51 C71 C72 -172.5(3) . . . . ?
C52 C53 C54 C55 179.9(4) . . . . ?
C52 C68 C69 C70 53.9(8) . . . . ?
C52 C68 C69B C70 -46.8(9) . . . . ?
C53 C52 C68 C69 146.2(5) . . . . ?
C53 C52 C68 C69B -162.2(7) . . . . ?
C53 C54 C55 N12 -179.2(5) . . . . ?
C53 C54 C55 C56 5.7(8) . . . . ?
C54 C55 C56 C57 66.5(6) . . . . ?
C54 C55 C56 C58 -59.0(6) . . . . ?
C54 C55 C56 C59 -178.2(5) . . . . ?
C55 N12 C64 C59 4.5(8) . . . . ?
C55 N12 C64 C63 -176.9(7) . . . . ?
C55 N12 C65 C66 95.4(7) . . . . ?
C55 C56 C59 C60 179.1(5) . . . . ?
C55 C56 C59 C64 -3.5(5) . . . . ?
C56 C59 C60 C61 -179.7(4) . . . . ?
C56 C59 C64 N12 -0.2(7) . . . . ?
C56 C59 C64 C63 -178.9(6) . . . . ?
C57 C56 C59 C60 -65.9(6) . . . . ?
C57 C56 C59 C64 111.4(5) . . . . ?
C58 C56 C59 C60 55.7(6) . . . . ?
C58 C56 C59 C64 -126.9(5) . . . . ?
C59 C60 C61 C62 -1.5(8) . . . . ?
C60 C59 C64 N12 177.5(5) . . . . ?
C60 C59 C64 C63 -1.2(9) . . . . ?
C60 C61 C62 C63 -2.3(11) . . . . ?
C61 C62 C63 C64 4.2(12) . . . . ?
C62 C63 C64 N12 179.1(7) . . . . ?
C62 C63 C64 C59 -2.4(12) . . . . ?
C64 N12 C55 C54 177.3(5) . . . . ?
C64 N12 C55 C56 -6.7(7) . . . . ?
C64 N12 C65 C66 -94.6(7) . . . . ?
C64 C59 C60 C61 3.2(7) . . . . ?
C65 N12 C55 C54 -11.9(9) . . . . ?
C65 N12 C55 C56 164.1(5) . . . . ?
C65 N12 C64 C59 -166.7(5) . . . . ?
C65 N12 C64 C63 11.9(12) . . . . ?
C68 C52 C53 C54 4.7(6) . . . . ?
C68 C69 C70 C71 -44.6(8) . . . . ?
C68 C69B C70 C71 53.6(8) . . . . ?
C69 C70 C71 C51 15.0(7) . . . . ?
C69 C70 C71 C72 -167.5(5) . . . . ?
C69B C70 C71 C51 -31.8(5) . . . . ?
C69B C70 C71 C72 145.7(5) . . . . ?
C70 C71 C72 C73 -0.9(5) . . . . ?
C71 C51 C52 C53 -172.9(3) . . . . ?
C71 C51 C52 C68 7.1(5) . . . . ?
C71 C72 C73 C74 -173.9(3) . . . . ?
C72 C73 C74 N13 176.5(3) . . . . ?
C72 C73 C74 C75 -3.2(5) . . . . ?
C73 C74 C75 C76 -65.0(4) . . . . ?
C73 C74 C75 C77 60.2(4) . . . . ?
C73 C74 C75 C78 177.5(3) . . . . ?
C74 N13 C83 C78 -1.4(3) . . . . ?
C74 N13 C83 C82 177.0(3) . . . . ?
C74 N13 C84 C85 93.3(4) . . . . ?
C74 C75 C78 C79 -177.4(3) . . . . ?
C74 C75 C78 C83 1.3(3) . . . . ?
C75 C78 C79 C80 177.2(3) . . . . ?
C75 C78 C83 N13 -0.1(3) . . . . ?
C75 C78 C83 C82 -178.6(3) . . . . ?
C76 C75 C78 C79 65.0(4) . . . . ?
C76 C75 C78 C83 -116.4(3) . . . . ?
C77 C75 C78 C79 -58.0(4) . . . . ?
C77 C75 C78 C83 120.7(3) . . . . ?
C78 C79 C80 C81 1.2(5) . . . . ?
C79 C78 C83 N13 178.8(3) . . . . ?
C79 C78 C83 C82 0.3(5) . . . . ?
C79 C80 C81 C82 0.0(6) . . . . ?
C80 C81 C82 C83 -1.1(5) . . . . ?
C81 C82 C83 N13 -177.2(3) . . . . ?
C81 C82 C83 C78 1.0(5) . . . . ?
C83 N13 C74 C73 -177.4(3) . . . . ?
C83 N13 C74 C75 2.3(3) . . . . ?
C83 N13 C84 C85 -86.5(4) . . . . ?
C83 C78 C79 C80 -1.4(5) . . . . ?
C84 N13 C74 C73 2.7(5) . . . . ?
C84 N13 C74 C75 -177.6(3) . . . . ?
C84 N13 C83 C78 178.4(3) . . . . ?
C84 N13 C83 C82 -3.2(5) . . . . ?
N1S C2S C3S C4S 36(4) . . . . ?
N1S C2S C3S C5S -179(100) . . . . ?
C90 O88 C92 C91 -68.8(16) . . . . ?
C90 O88 C92 C93 54.9(17) . . . . ?
C90 O88 C92 C94 -167.6(15) . . . . ?
F7 P2 F8 F11 56(2) . . . . ?
F7 P2 F11 F8 -159.0(10) . . . . ?
F9 P2 F8 F11 178.3(10) . . . . ?
F9 P2 F11 F8 -5(3) . . . . ?
F10 P2 F8 F11 84.7(8) . . . . ?
F10 P2 F11 F8 -75.0(9) . . . . ?
F12 P2 F8 F11 -75.4(11) . . . . ?
F12 P2 F11 F8 118.3(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.721
