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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_15bOTf
_database_code_depnum_ccdc_archive 'CCDC 1450345'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_added_by_encifer    
;
PROBLEM: Short Inter HL..A  Contact Cl1    ..  O3B     ..       2.63 Ang.
RESPONSE: This is an attractive interaction between the cation and anion.
;
_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         
'2(C39 H44 Cl2 F2 N2 P), 3(C H2 Cl2), 2(C F3 O3 S)'
_chemical_formula_sum            'C83 H94 Cl10 F10 N4 O6 P2 S2'
_chemical_formula_weight         1914.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.8733(4)
_cell_length_b                   13.2711(4)
_cell_length_c                   15.8278(4)
_cell_angle_alpha                67.6070(10)
_cell_angle_beta                 69.0530(10)
_cell_angle_gamma                75.4420(10)
_cell_volume                     2314.07(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      28.347
_cell_measurement_theta_min      2.547
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0525 before and 0.0352 after correction.
The Ratio of minimum to maximum transmission is 0.8798.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39542
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.709
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8587
_reflns_number_total             10851
_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, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10851
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.065
_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)+(0.0704P)²+1.2810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1341
_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
 S1-C39A \\sim S1-C39B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl5 \\sim Cl6 \\sim C41: within 1.9A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(Cl5) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(Cl6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O2B)=Sof(F1B)=Sof(F3B)=Sof(F2B)=Sof(C39B)=Sof(O3B)=Sof(O1B)=1-FVAR(1)
 Sof(F3A)=Sof(O1A)=Sof(O3A)=Sof(C39A)=Sof(F2A)=Sof(F1A)=Sof(O2A)=FVAR(1)
 Fixed Sof: Cl5(0.5) Cl6(0.5) C41(0.5) H41A(0.5) H41B(0.5)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
5.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.72460(15) 0.25377(14) 0.75506(13) 0.0210(3) Uani 1 1 d . . . . .
C3 C 0.90177(15) 0.24867(15) 0.67112(13) 0.0239(4) Uani 1 1 d . . . . .
C2 C 0.89183(15) 0.15223(15) 0.74445(13) 0.0214(4) Uani 1 1 d . . . . .
C4 C 0.77181(16) 0.42468(15) 0.62029(13) 0.0253(4) Uani 1 1 d . . . . .
C5 C 0.78680(19) 0.50798(17) 0.64588(15) 0.0339(5) Uani 1 1 d . . . . .
C6 C 0.7602(2) 0.61523(19) 0.58864(19) 0.0461(6) Uani 1 1 d . . . . .
H6 H 0.7678 0.6758 0.6030 0.055 Uiso 1 1 calc R . . . .
C7 C 0.7230(2) 0.6341(2) 0.5118(2) 0.0517(7) Uani 1 1 d . . . . .
H7 H 0.7062 0.7076 0.4735 0.062 Uiso 1 1 calc R . . . .
C8 C 0.7099(2) 0.5489(2) 0.48921(18) 0.0476(6) Uani 1 1 d . . . . .
H8 H 0.6845 0.5643 0.4356 0.057 Uiso 1 1 calc R . . . .
C9 C 0.73329(17) 0.44000(18) 0.54402(15) 0.0331(5) Uani 1 1 d . . . . .
C10 C 0.8271(3) 0.4872(2) 0.73032(19) 0.0518(7) Uani 1 1 d . . . . .
H10 H 0.8470 0.4060 0.7574 0.062 Uiso 1 1 calc R . . . .
C11 C 0.9327(4) 0.5400(3) 0.7008(3) 0.0863(12) Uani 1 1 d . . . . .
H11A H 0.9903 0.5149 0.6501 0.130 Uiso 1 1 calc GR . . . .
H11B H 0.9606 0.5188 0.7561 0.130 Uiso 1 1 calc GR . . . .
H11C H 0.9148 0.6202 0.6773 0.130 Uiso 1 1 calc GR . . . .
C12 C 0.7325(4) 0.5252(4) 0.8085(3) 0.0939(14) Uani 1 1 d . . . . .
H12A H 0.7121 0.6050 0.7844 0.141 Uiso 1 1 calc GR . . . .
H12B H 0.7581 0.5062 0.8647 0.141 Uiso 1 1 calc GR . . . .
H12C H 0.6669 0.4885 0.8262 0.141 Uiso 1 1 calc GR . . . .
C13 C 0.7140(2) 0.3461(2) 0.52175(17) 0.0412(5) Uani 1 1 d . . . . .
H13 H 0.7305 0.2764 0.5723 0.049 Uiso 1 1 calc R . . . .
C14 C 0.7931(3) 0.3377(3) 0.4263(2) 0.0608(8) Uani 1 1 d . . . . .
H14A H 0.7830 0.4072 0.3757 0.091 Uiso 1 1 calc GR . . . .
H14B H 0.7766 0.2780 0.4130 0.091 Uiso 1 1 calc GR . . . .
H14C H 0.8708 0.3225 0.4285 0.091 Uiso 1 1 calc GR . . . .
C15 C 0.5912(2) 0.3563(3) 0.5260(2) 0.0603(8) Uani 1 1 d . . . . .
H15A H 0.5421 0.3701 0.5851 0.090 Uiso 1 1 calc GR . . . .
H15B H 0.5772 0.2878 0.5245 0.090 Uiso 1 1 calc GR . . . .
H15C H 0.5758 0.4174 0.4709 0.090 Uiso 1 1 calc GR . . . .
C16 C 0.72269(14) 0.07381(14) 0.88131(13) 0.0216(4) Uani 1 1 d . . . . .
C17 C 0.69575(15) 0.08791(15) 0.96999(13) 0.0250(4) Uani 1 1 d . . . . .
C18 C 0.64627(18) 0.00396(18) 1.04949(15) 0.0342(5) Uani 1 1 d . . . . .
H18 H 0.6268 0.0096 1.1115 0.041 Uiso 1 1 calc R . . . .
C19 C 0.62511(19) -0.08702(18) 1.03954(17) 0.0401(5) Uani 1 1 d . . . . .
H19 H 0.5924 -0.1437 1.0948 0.048 Uiso 1 1 calc R . . . .
C20 C 0.65070(18) -0.09691(17) 0.95063(18) 0.0366(5) Uani 1 1 d . . . . .
H20 H 0.6338 -0.1597 0.9455 0.044 Uiso 1 1 calc R . . . .
C21 C 0.70106(16) -0.01635(15) 0.86767(15) 0.0272(4) Uani 1 1 d . . . . .
C22 C 0.71595(17) 0.18693(17) 0.98446(14) 0.0291(4) Uani 1 1 d . . . . .
H22 H 0.7568 0.2354 0.9210 0.035 Uiso 1 1 calc R . . . .
C23 C 0.7883(2) 0.1541(2) 1.05236(17) 0.0400(5) Uani 1 1 d . . . . .
H23A H 0.7475 0.1106 1.1163 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.8047 0.2205 1.0556 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.8587 0.1104 1.0284 0.060 Uiso 1 1 calc GR . . . .
C24 C 0.6039(2) 0.2528(2) 1.02286(18) 0.0426(5) Uani 1 1 d . . . . .
H24A H 0.5580 0.2730 0.9796 0.064 Uiso 1 1 calc GR . . . .
H24B H 0.6182 0.3197 1.0270 0.064 Uiso 1 1 calc GR . . . .
H24C H 0.5640 0.2079 1.0865 0.064 Uiso 1 1 calc GR . . . .
C25 C 0.72803(18) -0.02599(17) 0.76970(17) 0.0333(5) Uani 1 1 d . . . . .
H25 H 0.7954 0.0119 0.7275 0.040 Uiso 1 1 calc R . . . .
C26 C 0.7559(2) -0.1451(2) 0.7697(2) 0.0523(7) Uani 1 1 d . . . . .
H26A H 0.8160 -0.1833 0.7995 0.078 Uiso 1 1 calc GR . . . .
H26B H 0.7805 -0.1460 0.7037 0.078 Uiso 1 1 calc GR . . . .
H26C H 0.6889 -0.1824 0.8057 0.078 Uiso 1 1 calc GR . . . .
C27 C 0.6306(2) 0.0327(2) 0.72649(19) 0.0441(6) Uani 1 1 d . . . . .
H27A H 0.5636 -0.0035 0.7661 0.066 Uiso 1 1 calc GR . . . .
H27B H 0.6512 0.0292 0.6617 0.066 Uiso 1 1 calc GR . . . .
H27C H 0.6149 0.1097 0.7241 0.066 Uiso 1 1 calc GR . . . .
C28 C 0.99882(16) -0.09886(15) 0.82739(14) 0.0255(4) Uani 1 1 d . . . . .
C29 C 0.93831(17) -0.14748(17) 0.92182(15) 0.0307(4) Uani 1 1 d . . . . .
H29 H 0.8972 -0.1030 0.9611 0.037 Uiso 1 1 calc R . . . .
C30 C 0.9378(2) -0.26043(18) 0.95876(18) 0.0398(5) Uani 1 1 d . . . . .
H30 H 0.8949 -0.2928 1.0227 0.048 Uiso 1 1 calc R . . . .
C31 C 0.9993(2) -0.32586(19) 0.9031(2) 0.0454(6) Uani 1 1 d . . . . .
H31 H 0.9991 -0.4033 0.9289 0.054 Uiso 1 1 calc R . . . .
C32 C 1.0609(2) -0.27936(18) 0.81030(19) 0.0439(6) Uani 1 1 d . . . . .
H32 H 1.1043 -0.3249 0.7725 0.053 Uiso 1 1 calc R . . . .
C33 C 1.06005(19) -0.16691(17) 0.77172(17) 0.0347(5) Uani 1 1 d . . . . .
H33 H 1.1012 -0.1354 0.7070 0.042 Uiso 1 1 calc R . . . .
C34 C 1.13089(15) 0.10189(15) 0.75715(14) 0.0244(4) Uani 1 1 d . . . . .
C35 C 1.12656(19) 0.17916(18) 0.79808(16) 0.0339(5) Uani 1 1 d . . . . .
H35 H 1.0576 0.2022 0.8389 0.041 Uiso 1 1 calc R . . . .
C36 C 1.2228(2) 0.2228(2) 0.77945(18) 0.0437(6) Uani 1 1 d . . . . .
H36 H 1.2192 0.2775 0.8057 0.052 Uiso 1 1 calc R . . . .
C37 C 1.32367(19) 0.1867(2) 0.72295(17) 0.0412(6) Uani 1 1 d . . . . .
H37 H 1.3895 0.2160 0.7112 0.049 Uiso 1 1 calc R . . . .
C38 C 1.32954(18) 0.1091(2) 0.68377(17) 0.0393(5) Uani 1 1 d . . . . .
H38 H 1.3996 0.0835 0.6460 0.047 Uiso 1 1 calc R . . . .
C39 C 1.23293(17) 0.06749(17) 0.69916(15) 0.0314(4) Uani 1 1 d . . . . .
H39 H 1.2367 0.0155 0.6700 0.038 Uiso 1 1 calc R . . . .
C40 C 0.4305(4) 0.7803(3) 0.6559(3) 0.0927(13) Uani 1 1 d . . . . .
H40A H 0.3613 0.7668 0.7102 0.111 Uiso 1 1 calc R . . . .
H40B H 0.4623 0.7110 0.6406 0.111 Uiso 1 1 calc R . . . .
F3A F 0.2822(8) 0.3866(5) 0.9996(5) 0.089(2) Uani 0.522(19) 1 d . . P A 1
N1 N 0.77786(12) 0.15817(12) 0.79713(11) 0.0192(3) Uani 1 1 d . . . . .
N2 N 0.79774(13) 0.31196(12) 0.67891(11) 0.0226(3) Uani 1 1 d . . . . .
O1A O 0.198(2) 0.474(2) 0.8161(14) 0.050(3) Uani 0.522(19) 1 d . . P A 1
O3A O 0.3681(12) 0.3613(11) 0.8137(13) 0.060(3) Uani 0.522(19) 1 d . . P A 1
O2B O 0.3893(10) 0.5245(9) 0.7253(7) 0.076(2) Uani 0.478(19) 1 d . . P A 2
F1 F 0.95141(9) 0.06217(9) 0.88478(8) 0.0251(2) Uani 1 1 d . . . . .
F2 F 1.04677(9) 0.04393(9) 0.66725(8) 0.0275(2) Uani 1 1 d . . . . .
F1B F 0.2839(8) 0.6110(11) 0.8833(16) 0.112(5) Uani 0.478(19) 1 d . . P A 2
F3B F 0.2501(12) 0.453(2) 0.9848(9) 0.154(8) Uani 0.478(19) 1 d . . P A 2
F2B F 0.4206(19) 0.4944(19) 0.9100(15) 0.118(7) Uani 0.478(19) 1 d . . P A 2
P1 P 1.00550(4) 0.04739(4) 0.77806(3) 0.02113(11) Uani 1 1 d . . . . .
S1 S 0.30935(5) 0.46115(4) 0.81344(4) 0.03824(14) Uani 1 1 d . . . . .
Cl2 Cl 1.01503(4) 0.29870(4) 0.58255(4) 0.03628(13) Uani 1 1 d . . . . .
Cl1 Cl 0.58691(4) 0.29638(4) 0.78713(3) 0.02614(11) Uani 1 1 d . . . . .
Cl3 Cl 0.52628(11) 0.81743(12) 0.68870(11) 0.1172(5) Uani 1 1 d . . . . .
Cl4 Cl 0.39704(10) 0.88243(8) 0.55688(7) 0.0882(3) Uani 1 1 d . . . . .
Cl5 Cl 1.1258(5) -0.0405(7) 0.4776(4) 0.195(3) Uani 0.5 1 d . U P B -1
Cl6 Cl 0.8951(4) 0.0672(4) 0.5117(2) 0.1190(16) Uani 0.5 1 d . U P B -1
C41 C 0.9852(8) -0.0539(8) 0.5319(6) 0.101(2) Uani 0.5 1 d . U P B -1
H41A H 0.9657 -0.1047 0.5092 0.122 Uiso 0.5 1 calc R . P B -1
H41B H 0.9730 -0.0881 0.6017 0.122 Uiso 0.5 1 calc R . P B -1
C39A C 0.3109(17) 0.4744(13) 0.9226(12) 0.059(4) Uani 0.522(19) 1 d . . P A 1
F2A F 0.4176(13) 0.4753(14) 0.9174(9) 0.068(2) Uani 0.522(19) 1 d . . P A 1
F1A F 0.2519(7) 0.5608(7) 0.9459(7) 0.075(2) Uani 0.522(19) 1 d . . P A 1
C39B C 0.321(2) 0.4982(19) 0.9076(13) 0.074(6) Uani 0.478(19) 1 d . . P A 2
O3B O 0.3676(15) 0.3465(11) 0.8362(13) 0.055(4) Uani 0.478(19) 1 d . . P A 2
O1B O 0.186(2) 0.463(2) 0.8404(15) 0.040(3) Uani 0.478(19) 1 d . . P A 2
O2A O 0.3436(9) 0.5612(8) 0.7466(7) 0.070(2) Uani 0.522(19) 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.330(2) . ?
C1 N2 1.334(2) . ?
C1 Cl1 1.6705(18) . ?
C3 C2 1.359(3) . ?
C3 N2 1.382(2) . ?
C3 Cl2 1.6876(19) . ?
C2 N1 1.404(2) . ?
C2 P1 1.8245(18) . ?
C4 C5 1.388(3) . ?
C4 C9 1.391(3) . ?
C4 N2 1.457(2) . ?
C5 C6 1.400(3) . ?
C5 C10 1.508(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(3) . ?
C9 C13 1.514(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.527(4) . ?
C10 C12 1.535(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.518(4) . ?
C13 C15 1.531(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.395(3) . ?
C16 C21 1.401(3) . ?
C16 N1 1.456(2) . ?
C17 C18 1.395(3) . ?
C17 C22 1.513(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(3) . ?
C21 C25 1.512(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.538(3) . ?
C22 C24 1.536(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.531(3) . ?
C25 C27 1.538(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.394(3) . ?
C28 C33 1.402(3) . ?
C28 P1 1.8071(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(3) . ?
C34 C39 1.390(3) . ?
C34 P1 1.8059(19) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.366(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(3) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 Cl3 1.730(4) . ?
C40 Cl4 1.747(4) . ?
F3A C39A 1.34(2) . ?
O1A S1 1.39(3) . ?
O3A S1 1.350(12) . ?
O2B S1 1.492(9) . ?
F1 P1 1.6491(11) . ?
F2 P1 1.6563(12) . ?
F1B C39B 1.40(2) . ?
F3B C39B 1.27(3) . ?
F2B C39B 1.28(3) . ?
S1 C39A 1.810(11) . ?
S1 C39B 1.802(9) . ?
S1 O3B 1.486(14) . ?
S1 O1B 1.48(3) . ?
S1 O2A 1.403(7) . ?
Cl5 C41 1.726(12) . ?
Cl6 C41 1.722(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C39A F2A 1.35(2) . ?
C39A F1A 1.309(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 109.64(15) . . ?
N1 C1 Cl1 126.82(14) . . ?
N2 C1 Cl1 123.49(14) . . ?
C2 C3 N2 108.85(16) . . ?
C2 C3 Cl2 131.11(15) . . ?
N2 C3 Cl2 119.98(14) . . ?
C3 C2 N1 105.37(15) . . ?
C3 C2 P1 127.04(14) . . ?
N1 C2 P1 126.94(13) . . ?
C5 C4 C9 125.44(18) . . ?
C5 C4 N2 117.08(18) . . ?
C9 C4 N2 117.48(18) . . ?
C4 C5 C6 115.6(2) . . ?
C4 C5 C10 123.50(19) . . ?
C6 C5 C10 120.9(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 115.9(2) . . ?
C4 C9 C13 123.21(19) . . ?
C8 C9 C13 120.9(2) . . ?
C5 C10 H10 107.5 . . ?
C5 C10 C11 111.7(2) . . ?
C5 C10 C12 110.4(3) . . ?
C11 C10 H10 107.5 . . ?
C11 C10 C12 112.0(3) . . ?
C12 C10 H10 107.5 . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.5 . . ?
C9 C13 C14 111.6(2) . . ?
C9 C13 C15 111.0(2) . . ?
C14 C13 H13 107.5 . . ?
C14 C13 C15 111.4(2) . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 124.53(17) . . ?
C17 C16 N1 117.77(16) . . ?
C21 C16 N1 117.71(17) . . ?
C16 C17 C18 116.37(19) . . ?
C16 C17 C22 124.52(16) . . ?
C18 C17 C22 119.11(19) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.88(19) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(2) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 122.58(17) . . ?
C20 C21 C16 115.84(19) . . ?
C20 C21 C25 121.56(18) . . ?
C17 C22 H22 108.1 . . ?
C17 C22 C23 111.98(17) . . ?
C17 C22 C24 110.47(18) . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C24 C22 C23 109.86(18) . . ?
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 . . ?
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 . . ?
C21 C25 H25 107.8 . . ?
C21 C25 C26 113.2(2) . . ?
C21 C25 C27 110.60(18) . . ?
C26 C25 H25 107.8 . . ?
C26 C25 C27 109.53(19) . . ?
C27 C25 H25 107.8 . . ?
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 . . ?
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 . . ?
C29 C28 C33 118.44(19) . . ?
C29 C28 P1 121.60(15) . . ?
C33 C28 P1 119.88(16) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C39 119.16(19) . . ?
C35 C34 P1 120.52(15) . . ?
C39 C34 P1 120.31(16) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(2) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 120.1(2) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
H40A C40 H40B 108.0 . . ?
Cl3 C40 H40A 109.3 . . ?
Cl3 C40 H40B 109.3 . . ?
Cl3 C40 Cl4 111.5(2) . . ?
Cl4 C40 H40A 109.3 . . ?
Cl4 C40 H40B 109.3 . . ?
C1 N1 C2 108.65(14) . . ?
C1 N1 C16 124.03(15) . . ?
C2 N1 C16 127.25(14) . . ?
C1 N2 C3 107.45(15) . . ?
C1 N2 C4 125.18(15) . . ?
C3 N2 C4 127.22(15) . . ?
C28 P1 C2 125.00(9) . . ?
C34 P1 C2 113.94(8) . . ?
C34 P1 C28 121.05(9) . . ?
F1 P1 C2 86.54(7) . . ?
F1 P1 C28 91.99(8) . . ?
F1 P1 C34 91.73(8) . . ?
F1 P1 F2 172.92(6) . . ?
F2 P1 C2 86.38(7) . . ?
F2 P1 C28 91.90(8) . . ?
F2 P1 C34 91.34(8) . . ?
O1A S1 C39A 107.6(12) . . ?
O1A S1 O2A 102.1(11) . . ?
O3A S1 O1A 115.7(14) . . ?
O3A S1 C39A 103.9(9) . . ?
O3A S1 O2A 124.6(7) . . ?
O2B S1 C39B 104.2(9) . . ?
O3B S1 O2B 104.7(8) . . ?
O3B S1 C39B 99.4(10) . . ?
O1B S1 O2B 131.4(10) . . ?
O1B S1 C39B 101.2(14) . . ?
O1B S1 O3B 111.1(13) . . ?
O2A S1 C39A 101.2(7) . . ?
Cl5 C41 H41A 108.5 . . ?
Cl5 C41 H41B 108.5 . . ?
Cl6 C41 Cl5 115.0(7) . . ?
Cl6 C41 H41A 108.5 . . ?
Cl6 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
F3A C39A S1 113.5(10) . . ?
F3A C39A F2A 102.0(11) . . ?
F2A C39A S1 109.1(13) . . ?
F1A C39A F3A 106.6(14) . . ?
F1A C39A S1 117.9(9) . . ?
F1A C39A F2A 106.4(13) . . ?
F1B C39B S1 103.5(10) . . ?
F3B C39B F1B 106.1(15) . . ?
F3B C39B F2B 118.0(17) . . ?
F3B C39B S1 108.2(14) . . ?
F2B C39B F1B 102.0(18) . . ?
F2B C39B S1 117.1(15) . . ?

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
C3 C2 N1 C1 0.6(2) . . . . ?
C3 C2 N1 C16 177.83(17) . . . . ?
C3 C2 P1 C28 -146.14(17) . . . . ?
C3 C2 P1 C34 33.5(2) . . . . ?
C3 C2 P1 F1 123.86(18) . . . . ?
C3 C2 P1 F2 -56.36(18) . . . . ?
C2 C3 N2 C1 -1.3(2) . . . . ?
C2 C3 N2 C4 174.45(18) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C4 C5 C10 C11 123.3(3) . . . . ?
C4 C5 C10 C12 -111.3(3) . . . . ?
C4 C9 C13 C14 -115.2(3) . . . . ?
C4 C9 C13 C15 119.9(2) . . . . ?
C5 C4 C9 C8 0.9(3) . . . . ?
C5 C4 C9 C13 -177.4(2) . . . . ?
C5 C4 N2 C1 91.1(2) . . . . ?
C5 C4 N2 C3 -83.9(3) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C6 C5 C10 C11 -57.8(4) . . . . ?
C6 C5 C10 C12 67.6(3) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C7 C8 C9 C4 -1.0(4) . . . . ?
C7 C8 C9 C13 177.3(2) . . . . ?
C8 C9 C13 C14 66.6(3) . . . . ?
C8 C9 C13 C15 -58.4(3) . . . . ?
C9 C4 C5 C6 0.0(3) . . . . ?
C9 C4 C5 C10 179.0(2) . . . . ?
C9 C4 N2 C1 -88.4(2) . . . . ?
C9 C4 N2 C3 96.6(2) . . . . ?
C10 C5 C6 C7 -179.8(2) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C16 C17 C22 C23 -123.7(2) . . . . ?
C16 C17 C22 C24 113.5(2) . . . . ?
C16 C21 C25 C26 150.2(2) . . . . ?
C16 C21 C25 C27 -86.4(2) . . . . ?
C17 C16 C21 C20 -1.2(3) . . . . ?
C17 C16 C21 C25 177.71(18) . . . . ?
C17 C16 N1 C1 -79.4(2) . . . . ?
C17 C16 N1 C2 103.8(2) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C18 C17 C22 C23 56.8(2) . . . . ?
C18 C17 C22 C24 -66.0(2) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C19 C20 C21 C16 -0.3(3) . . . . ?
C19 C20 C21 C25 -179.2(2) . . . . ?
C20 C21 C25 C26 -30.9(3) . . . . ?
C20 C21 C25 C27 92.4(2) . . . . ?
C21 C16 C17 C18 1.5(3) . . . . ?
C21 C16 C17 C22 -178.07(18) . . . . ?
C21 C16 N1 C1 101.1(2) . . . . ?
C21 C16 N1 C2 -75.8(2) . . . . ?
C22 C17 C18 C19 179.21(19) . . . . ?
C28 C29 C30 C31 1.5(3) . . . . ?
C29 C28 C33 C32 -0.7(3) . . . . ?
C29 C28 P1 C2 -74.79(19) . . . . ?
C29 C28 P1 C34 105.60(17) . . . . ?
C29 C28 P1 F1 12.38(17) . . . . ?
C29 C28 P1 F2 -161.70(16) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C30 C31 C32 C33 -1.2(4) . . . . ?
C31 C32 C33 C28 1.7(4) . . . . ?
C33 C28 C29 C30 -1.0(3) . . . . ?
C33 C28 P1 C2 108.46(18) . . . . ?
C33 C28 P1 C34 -71.2(2) . . . . ?
C33 C28 P1 F1 -164.38(17) . . . . ?
C33 C28 P1 F2 21.55(17) . . . . ?
C34 C35 C36 C37 -2.2(4) . . . . ?
C35 C34 C39 C38 1.0(3) . . . . ?
C35 C34 P1 C2 56.64(19) . . . . ?
C35 C34 P1 C28 -123.71(17) . . . . ?
C35 C34 P1 F1 -30.34(17) . . . . ?
C35 C34 P1 F2 143.27(17) . . . . ?
C35 C36 C37 C38 0.9(4) . . . . ?
C36 C37 C38 C39 1.3(3) . . . . ?
C37 C38 C39 C34 -2.3(3) . . . . ?
C39 C34 C35 C36 1.3(3) . . . . ?
C39 C34 P1 C2 -122.86(16) . . . . ?
C39 C34 P1 C28 56.79(19) . . . . ?
C39 C34 P1 F1 150.16(16) . . . . ?
C39 C34 P1 F2 -36.23(16) . . . . ?
N1 C1 N2 C3 1.6(2) . . . . ?
N1 C1 N2 C4 -174.19(17) . . . . ?
N1 C2 P1 C28 44.5(2) . . . . ?
N1 C2 P1 C34 -135.85(16) . . . . ?
N1 C2 P1 F1 -45.49(16) . . . . ?
N1 C2 P1 F2 134.29(16) . . . . ?
N1 C16 C17 C18 -178.00(16) . . . . ?
N1 C16 C17 C22 2.4(3) . . . . ?
N1 C16 C21 C20 178.34(16) . . . . ?
N1 C16 C21 C25 -2.8(3) . . . . ?
N2 C1 N1 C2 -1.4(2) . . . . ?
N2 C1 N1 C16 -178.77(16) . . . . ?
N2 C3 C2 N1 0.4(2) . . . . ?
N2 C3 C2 P1 -170.75(14) . . . . ?
N2 C4 C5 C6 -179.43(18) . . . . ?
N2 C4 C5 C10 -0.4(3) . . . . ?
N2 C4 C9 C8 -179.68(19) . . . . ?
N2 C4 C9 C13 2.0(3) . . . . ?
O1A S1 C39A F3A 74.2(16) . . . . ?
O1A S1 C39A F2A -172.8(15) . . . . ?
O1A S1 C39A F1A -51(2) . . . . ?
O1A S1 C39B F1B -65.7(18) . . . . ?
O1A S1 C39B F3B 46.6(19) . . . . ?
O1A S1 C39B F2B -177(2) . . . . ?
O3A S1 C39A F3A -49.0(14) . . . . ?
O3A S1 C39A F2A 64.0(14) . . . . ?
O3A S1 C39A F1A -174.6(15) . . . . ?
O3A S1 C39B F1B 164.8(12) . . . . ?
O3A S1 C39B F3B -82.9(16) . . . . ?
O3A S1 C39B F2B 53(2) . . . . ?
O2B S1 C39A F3A -151.7(11) . . . . ?
O2B S1 C39A F2A -38.7(14) . . . . ?
O2B S1 C39A F1A 82.6(16) . . . . ?
O2B S1 C39B F1B 63.3(14) . . . . ?
O2B S1 C39B F3B 175.7(12) . . . . ?
O2B S1 C39B F2B -47.9(19) . . . . ?
P1 C2 N1 C1 171.76(14) . . . . ?
P1 C2 N1 C16 -11.0(3) . . . . ?
P1 C28 C29 C30 -177.75(17) . . . . ?
P1 C28 C33 C32 176.20(18) . . . . ?
P1 C34 C35 C36 -178.24(17) . . . . ?
P1 C34 C39 C38 -179.54(16) . . . . ?
Cl2 C3 C2 N1 177.85(16) . . . . ?
Cl2 C3 C2 P1 6.7(3) . . . . ?
Cl2 C3 N2 C1 -179.03(14) . . . . ?
Cl2 C3 N2 C4 -3.3(3) . . . . ?
Cl1 C1 N1 C2 176.36(14) . . . . ?
Cl1 C1 N1 C16 -1.0(3) . . . . ?
Cl1 C1 N2 C3 -176.20(14) . . . . ?
Cl1 C1 N2 C4 8.0(3) . . . . ?
C39A S1 C39B F1B -138(8) . . . . ?
C39A S1 C39B F3B -26(6) . . . . ?
C39A S1 C39B F2B 111(7) . . . . ?
C39B S1 C39A F3A -175(8) . . . . ?
C39B S1 C39A F2A -62(7) . . . . ?
C39B S1 C39A F1A 60(6) . . . . ?
O3B S1 C39A F3A -44.4(14) . . . . ?
O3B S1 C39A F2A 68.6(14) . . . . ?
O3B S1 C39A F1A -170.0(16) . . . . ?
O3B S1 C39B F1B 171.2(14) . . . . ?
O3B S1 C39B F3B -76.5(16) . . . . ?
O3B S1 C39B F2B 60(2) . . . . ?
O1B S1 C39A F3A 67.1(16) . . . . ?
O1B S1 C39A F2A -179.9(16) . . . . ?
O1B S1 C39A F1A -58.5(19) . . . . ?
O1B S1 C39B F1B -74.9(17) . . . . ?
O1B S1 C39B F3B 37.4(19) . . . . ?
O1B S1 C39B F2B 174(2) . . . . ?
O2A S1 C39A F3A -179.1(11) . . . . ?
O2A S1 C39A F2A -66.2(13) . . . . ?
O2A S1 C39A F1A 55.2(16) . . . . ?
O2A S1 C39B F1B 37.4(13) . . . . ?
O2A S1 C39B F3B 149.7(13) . . . . ?
O2A S1 C39B F2B -73.9(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_14bOTf
_database_code_depnum_ccdc_archive 'CCDC 1450346'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_added_by_encifer    
;
PROBLEM: Short Inter HL..A  Contact Cl1    ..  O5      ..       2.81 Ang.
RESPONSE: This is an attractive interaction between the cation and anion.
;
_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         'C40 H47 Cl2 N2 P, 2(C F3 O3 S)'
_chemical_formula_sum            'C42 H47 Cl2 F6 N2 O6 P S2'
_chemical_formula_weight         955.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.924(13)
_cell_length_b                   15.476(13)
_cell_length_c                   20.278(18)
_cell_angle_alpha                90
_cell_angle_beta                 107.78(2)
_cell_angle_gamma                90
_cell_volume                     4460(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9119
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.143
_cell_measurement_theta_min      1.498
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0520 before and 0.0394 after correction.
The Ratio of minimum to maximum transmission is 0.9551.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40162
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.143
_diffrn_reflns_theta_min         1.498
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9119
_reflns_number_total             11957
_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    ?
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.039
_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)+(0.0504P)²+2.5316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1162
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C13(H13), C10(H10), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C38(H38), C32(H32), C31(H31), C30(H30), C18(H18), C19(H19),
 C37(H37), C35(H35), C39(H39), C33(H33), C36(H36), C8(H8), C7(H7), C6(H6),
 C20(H20)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C24(H24A,H24B,H24C), C27(H27A,H27B,
 H27C), C12(H12A,H12B,H12C), C40(H40A,H40B,H40C), C26(H26A,H26B,H26C), C14(H14A,
 H14B,H14C), C23(H23A,H23B,H23C)
;
_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
Cl2 Cl 0.58089(3) 0.46499(3) 0.44030(3) 0.03325(12) Uani 1 1 d . . . . .
Cl1 Cl 0.91035(3) 0.32409(3) 0.57493(2) 0.02079(10) Uani 1 1 d . . . . .
S1 S 0.34651(4) 0.65728(4) 0.24209(3) 0.03166(12) Uani 1 1 d . . . . .
S2 S 0.34690(3) 0.73315(3) 0.80341(2) 0.02360(11) Uani 1 1 d . . . . .
P11 P 0.54788(3) 0.23994(3) 0.41330(2) 0.01670(10) Uani 1 1 d . . . . .
O6 O 0.26524(12) 0.74567(14) 0.82533(9) 0.0512(5) Uani 1 1 d . . . . .
F2 F 0.52804(13) 0.6558(2) 0.26154(10) 0.1122(10) Uani 1 1 d . . . . .
O1 O 0.3429(2) 0.74298(14) 0.21477(11) 0.0838(8) Uani 1 1 d . . . . .
O3 O 0.36583(11) 0.65247(11) 0.31637(7) 0.0359(4) Uani 1 1 d . . . . .
O2 O 0.27503(12) 0.60084(13) 0.20183(8) 0.0488(5) Uani 1 1 d . . . . .
O4 O 0.32945(11) 0.70134(10) 0.73357(7) 0.0320(3) Uani 1 1 d . . . . .
F1 F 0.44591(12) 0.61118(16) 0.16194(8) 0.0858(7) Uani 1 1 d . . . . .
F3 F 0.46468(16) 0.52942(17) 0.25270(12) 0.1005(8) Uani 1 1 d . . . . .
O5 O 0.41534(11) 0.80155(10) 0.82243(8) 0.0346(3) Uani 1 1 d . . . . .
N2 N 0.75289(10) 0.40602(9) 0.50512(7) 0.0161(3) Uani 1 1 d . . . . .
N1 N 0.74261(10) 0.26473(9) 0.49692(7) 0.0142(3) Uani 1 1 d . . . . .
C29 C 0.57107(13) 0.06574(13) 0.44305(9) 0.0243(4) Uani 1 1 d . . . . .
H29 H 0.5633 0.0800 0.4866 0.029 Uiso 1 1 calc R . . . .
C38 C 0.42742(15) 0.27890(15) 0.56668(10) 0.0321(5) Uani 1 1 d . . . . .
H38 H 0.4435 0.3022 0.6121 0.039 Uiso 1 1 calc R . . . .
C32 C 0.58997(16) 0.02364(15) 0.31464(11) 0.0339(5) Uani 1 1 d . . . . .
H32 H 0.5956 0.0084 0.2707 0.041 Uiso 1 1 calc R . . . .
C15 C 0.91595(17) 0.23427(15) 0.41415(11) 0.0350(5) Uani 1 1 d . . . . .
H15A H 0.9183 0.2782 0.4495 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.9228 0.2622 0.3726 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.9672 0.1928 0.4321 0.052 Uiso 1 1 calc GR . . . .
C31 C 0.59372(16) -0.04008(14) 0.36313(12) 0.0353(5) Uani 1 1 d . . . . .
H31 H 0.6028 -0.0986 0.3525 0.042 Uiso 1 1 calc R . . . .
C34 C 0.46903(12) 0.24327(12) 0.46417(9) 0.0197(4) Uani 1 1 d . . . . .
C30 C 0.58430(15) -0.01903(14) 0.42719(11) 0.0315(5) Uani 1 1 d . . . . .
H30 H 0.5870 -0.0632 0.4603 0.038 Uiso 1 1 calc R . . . .
C18 C 0.84153(13) 0.61942(12) 0.58065(10) 0.0232(4) Uani 1 1 d . . . . .
H18 H 0.8493 0.6523 0.6216 0.028 Uiso 1 1 calc R . . . .
C11 C 0.65331(15) 0.12316(15) 0.63866(10) 0.0312(5) Uani 1 1 d . . . . .
H11A H 0.6778 0.0662 0.6565 0.047 Uiso 1 1 calc GR . . . .
H11B H 0.5999 0.1161 0.5966 0.047 Uiso 1 1 calc GR . . . .
H11C H 0.6326 0.1539 0.6737 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.80305(12) 0.53653(12) 0.57544(9) 0.0191(3) Uani 1 1 d . . . . .
C22 C 0.77166(14) 0.49971(13) 0.63438(9) 0.0238(4) Uani 1 1 d . . . . .
H22 H 0.7441 0.4412 0.6203 0.029 Uiso 1 1 calc R . . . .
C24 C 0.85599(17) 0.48971(17) 0.70022(10) 0.0378(5) Uani 1 1 d . . . . .
H24A H 0.9034 0.4524 0.6904 0.057 Uiso 1 1 calc GR . . . .
H24B H 0.8348 0.4638 0.7370 0.057 Uiso 1 1 calc GR . . . .
H24C H 0.8835 0.5466 0.7152 0.057 Uiso 1 1 calc GR . . . .
C13 C 0.82159(14) 0.18695(12) 0.39586(9) 0.0210(4) Uani 1 1 d . . . . .
H13 H 0.7702 0.2310 0.3817 0.025 Uiso 1 1 calc R . . . .
C28 C 0.56913(12) 0.13078(12) 0.39444(9) 0.0193(3) Uani 1 1 d . . . . .
C3 C 0.66175(12) 0.38573(12) 0.46677(9) 0.0189(3) Uani 1 1 d . . . . .
C19 C 0.86844(13) 0.65413(12) 0.52643(10) 0.0242(4) Uani 1 1 d . . . . .
H19 H 0.8935 0.7110 0.5306 0.029 Uiso 1 1 calc R . . . .
C37 C 0.33878(15) 0.24501(15) 0.53650(12) 0.0333(5) Uani 1 1 d . . . . .
H37 H 0.2941 0.2453 0.5613 0.040 Uiso 1 1 calc R . . . .
C27 C 0.90999(17) 0.46997(16) 0.37855(11) 0.0364(5) Uani 1 1 d . . . . .
H27A H 0.9264 0.5278 0.3662 0.055 Uiso 1 1 calc GR . . . .
H27B H 0.9060 0.4300 0.3403 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.9585 0.4499 0.4202 0.055 Uiso 1 1 calc GR . . . .
C35 C 0.37913(13) 0.20854(13) 0.43365(10) 0.0248(4) Uani 1 1 d . . . . .
H35 H 0.3628 0.1840 0.3886 0.030 Uiso 1 1 calc R . . . .
C12 C 0.81333(15) 0.18834(15) 0.68822(9) 0.0307(5) Uani 1 1 d . . . . .
H12A H 0.7912 0.2193 0.7225 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.8627 0.2222 0.6776 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.8387 0.1320 0.7070 0.046 Uiso 1 1 calc GR . . . .
C21 C 0.82297(12) 0.52392(12) 0.45847(9) 0.0192(3) Uani 1 1 d . . . . .
C40 C 0.49833(14) 0.29566(14) 0.33306(9) 0.0260(4) Uani 1 1 d . . . . .
H40A H 0.4454 0.2623 0.3035 0.039 Uiso 1 1 calc GR . . . .
H40B H 0.5464 0.3025 0.3096 0.039 Uiso 1 1 calc GR . . . .
H40C H 0.4761 0.3527 0.3421 0.039 Uiso 1 1 calc GR . . . .
C39 C 0.49330(14) 0.27902(13) 0.53060(9) 0.0252(4) Uani 1 1 d . . . . .
H39 H 0.5540 0.3031 0.5509 0.030 Uiso 1 1 calc R . . . .
C5 C 0.76566(12) 0.13229(12) 0.56661(8) 0.0186(3) Uani 1 1 d . . . . .
C9 C 0.81086(12) 0.13801(11) 0.45832(8) 0.0179(3) Uani 1 1 d . . . . .
C33 C 0.57802(14) 0.10959(14) 0.32949(9) 0.0260(4) Uani 1 1 d . . . . .
H33 H 0.5759 0.1534 0.2962 0.031 Uiso 1 1 calc R . . . .
C26 C 0.73951(18) 0.51250(16) 0.33029(11) 0.0402(6) Uani 1 1 d . . . . .
H26A H 0.7568 0.5721 0.3231 0.060 Uiso 1 1 calc GR . . . .
H26B H 0.6786 0.5122 0.3392 0.060 Uiso 1 1 calc GR . . . .
H26C H 0.7351 0.4782 0.2888 0.060 Uiso 1 1 calc GR . . . .
C16 C 0.79476(12) 0.49201(11) 0.51390(9) 0.0162(3) Uani 1 1 d . . . . .
C10 C 0.73079(13) 0.17507(13) 0.62182(8) 0.0208(4) Uani 1 1 d . . . . .
H10 H 0.7047 0.2331 0.6043 0.025 Uiso 1 1 calc R . . . .
C14 C 0.81512(15) 0.12901(14) 0.33348(9) 0.0275(4) Uani 1 1 d . . . . .
H14A H 0.8128 0.1650 0.2932 0.041 Uiso 1 1 calc GR . . . .
H14B H 0.7580 0.0937 0.3233 0.041 Uiso 1 1 calc GR . . . .
H14C H 0.8704 0.0912 0.3440 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.69557(17) 0.55696(16) 0.64801(13) 0.0376(5) Uani 1 1 d . . . . .
H23A H 0.7222 0.6138 0.6643 0.056 Uiso 1 1 calc GR . . . .
H23B H 0.6723 0.5300 0.6834 0.056 Uiso 1 1 calc GR . . . .
H23C H 0.6435 0.5638 0.6051 0.056 Uiso 1 1 calc GR . . . .
C2 C 0.65329(12) 0.29819(11) 0.46014(8) 0.0161(3) Uani 1 1 d . . . . .
C25 C 0.81476(15) 0.47350(13) 0.39256(9) 0.0254(4) Uani 1 1 d . . . . .
H25 H 0.7956 0.4130 0.3992 0.030 Uiso 1 1 calc R . . . .
C36 C 0.31435(14) 0.21044(14) 0.47016(12) 0.0311(5) Uani 1 1 d . . . . .
H36 H 0.2529 0.1880 0.4497 0.037 Uiso 1 1 calc R . . . .
C4 C 0.77289(12) 0.17442(11) 0.50727(8) 0.0156(3) Uani 1 1 d . . . . .
C8 C 0.84224(15) 0.05313(12) 0.47108(10) 0.0254(4) Uani 1 1 d . . . . .
H8 H 0.8690 0.0253 0.4398 0.030 Uiso 1 1 calc R . . . .
C7 C 0.83521(15) 0.00831(13) 0.52877(10) 0.0286(4) Uani 1 1 d . . . . .
H7 H 0.8567 -0.0497 0.5360 0.034 Uiso 1 1 calc R . . . .
C6 C 0.79742(14) 0.04687(12) 0.57564(9) 0.0246(4) Uani 1 1 d . . . . .
H6 H 0.7929 0.0149 0.6145 0.030 Uiso 1 1 calc R . . . .
C1 C 0.79901(12) 0.33139(11) 0.52320(8) 0.0154(3) Uani 1 1 d . . . . .
C20 C 0.85953(13) 0.60754(12) 0.46635(10) 0.0221(4) Uani 1 1 d . . . . .
H20 H 0.8786 0.6329 0.4301 0.027 Uiso 1 1 calc R . . . .
C41 C 0.4528(2) 0.6120(3) 0.22938(14) 0.0609(9) Uani 1 1 d . . . . .
F6 F 0.42846(15) 0.66160(11) 0.92409(7) 0.0695(6) Uani 1 1 d . . . . .
F5 F 0.35418(18) 0.57421(11) 0.84468(9) 0.0923(8) Uani 1 1 d . . . . .
F4 F 0.48723(16) 0.62522(14) 0.84409(11) 0.0882(7) Uani 1 1 d . . . . .
C42 C 0.4074(2) 0.64385(16) 0.85653(12) 0.0445(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
Cl2 C3 1.689(2) . ?
Cl1 C1 1.676(2) . ?
S1 O1 1.432(2) . ?
S1 O3 1.446(2) . ?
S1 O2 1.427(2) . ?
S1 C41 1.823(3) . ?
S2 O6 1.432(2) . ?
S2 O4 1.4459(18) . ?
S2 O5 1.4396(18) . ?
S2 C42 1.814(3) . ?
P11 C34 1.787(2) . ?
P11 C28 1.782(2) . ?
P11 C40 1.790(2) . ?
P11 C2 1.810(2) . ?
F2 C41 1.303(3) . ?
F1 C41 1.340(3) . ?
F3 C41 1.356(4) . ?
N2 C3 1.381(2) . ?
N2 C16 1.458(2) . ?
N2 C1 1.337(2) . ?
N1 C2 1.412(2) . ?
N1 C4 1.464(2) . ?
N1 C1 1.335(2) . ?
C29 C30 1.379(3) . ?
C29 C28 1.403(3) . ?
C38 C37 1.380(3) . ?
C38 C39 1.393(3) . ?
C32 C31 1.382(3) . ?
C32 C33 1.387(3) . ?
C15 C13 1.529(3) . ?
C31 C30 1.387(3) . ?
C34 C35 1.402(3) . ?
C34 C39 1.398(3) . ?
C18 C17 1.396(3) . ?
C18 C19 1.389(3) . ?
C11 C10 1.530(3) . ?
C17 C22 1.521(3) . ?
C17 C16 1.398(3) . ?
C22 C24 1.538(3) . ?
C22 C23 1.531(3) . ?
C13 C9 1.526(3) . ?
C13 C14 1.529(3) . ?
C28 C33 1.402(3) . ?
C3 C2 1.363(3) . ?
C19 C20 1.387(3) . ?
C37 C36 1.389(3) . ?
C27 C25 1.533(3) . ?
C35 C36 1.386(3) . ?
C12 C10 1.536(3) . ?
C21 C16 1.405(3) . ?
C21 C25 1.520(3) . ?
C21 C20 1.395(3) . ?
C5 C10 1.523(3) . ?
C5 C4 1.401(3) . ?
C5 C6 1.397(3) . ?
C9 C4 1.403(3) . ?
C9 C8 1.392(3) . ?
C26 C25 1.534(3) . ?
C8 C7 1.391(3) . ?
C7 C6 1.380(3) . ?
F6 C42 1.337(3) . ?
F5 C42 1.316(3) . ?
F4 C42 1.323(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
O1 S1 O3 114.99(12) . . ?
O1 S1 C41 103.47(18) . . ?
O3 S1 C41 102.83(12) . . ?
O2 S1 O1 114.35(15) . . ?
O2 S1 O3 116.15(11) . . ?
O2 S1 C41 102.41(14) . . ?
O6 S2 O4 115.74(11) . . ?
O6 S2 O5 114.75(12) . . ?
O6 S2 C42 103.59(14) . . ?
O4 S2 C42 103.32(12) . . ?
O5 S2 O4 114.44(9) . . ?
O5 S2 C42 102.56(12) . . ?
C34 P11 C40 110.42(11) . . ?
C34 P11 C2 107.62(10) . . ?
C28 P11 C34 110.05(9) . . ?
C28 P11 C40 108.24(10) . . ?
C28 P11 C2 113.68(9) . . ?
C40 P11 C2 106.78(10) . . ?
C3 N2 C16 126.02(14) . . ?
C1 N2 C3 107.09(15) . . ?
C1 N2 C16 126.12(15) . . ?
C2 N1 C4 128.76(14) . . ?
C1 N1 C2 107.81(15) . . ?
C1 N1 C4 123.43(15) . . ?
C30 C29 C28 119.50(19) . . ?
C37 C38 C39 120.1(2) . . ?
C31 C32 C33 120.7(2) . . ?
C32 C31 C30 120.3(2) . . ?
C35 C34 P11 116.39(15) . . ?
C39 C34 P11 123.03(15) . . ?
C39 C34 C35 120.58(17) . . ?
C29 C30 C31 120.3(2) . . ?
C19 C18 C17 120.48(17) . . ?
C18 C17 C22 120.19(16) . . ?
C18 C17 C16 116.28(17) . . ?
C16 C17 C22 123.53(17) . . ?
C17 C22 C24 110.68(18) . . ?
C17 C22 C23 110.39(17) . . ?
C23 C22 C24 110.93(18) . . ?
C15 C13 C14 107.60(16) . . ?
C9 C13 C15 111.03(16) . . ?
C9 C13 C14 113.54(17) . . ?
C29 C28 P11 119.77(15) . . ?
C33 C28 P11 119.83(15) . . ?
C33 C28 C29 120.29(19) . . ?
N2 C3 Cl2 119.93(14) . . ?
C2 C3 Cl2 130.88(15) . . ?
C2 C3 N2 109.10(15) . . ?
C20 C19 C18 121.41(18) . . ?
C38 C37 C36 120.55(19) . . ?
C36 C35 C34 119.07(19) . . ?
C16 C21 C25 124.04(17) . . ?
C20 C21 C16 115.91(16) . . ?
C20 C21 C25 120.05(16) . . ?
C38 C39 C34 119.26(19) . . ?
C4 C5 C10 124.21(17) . . ?
C6 C5 C10 119.56(16) . . ?
C6 C5 C4 116.15(17) . . ?
C4 C9 C13 123.75(17) . . ?
C8 C9 C13 120.54(16) . . ?
C8 C9 C4 115.68(16) . . ?
C32 C33 C28 118.91(19) . . ?
C17 C16 N2 118.48(15) . . ?
C17 C16 C21 125.08(17) . . ?
C21 C16 N2 116.44(15) . . ?
C11 C10 C12 109.45(16) . . ?
C5 C10 C11 112.78(17) . . ?
C5 C10 C12 109.88(17) . . ?
N1 C2 P11 128.57(14) . . ?
C3 C2 P11 125.88(13) . . ?
C3 C2 N1 105.55(15) . . ?
C27 C25 C26 110.40(18) . . ?
C21 C25 C27 110.55(17) . . ?
C21 C25 C26 111.35(18) . . ?
C35 C36 C37 120.4(2) . . ?
C5 C4 N1 117.77(15) . . ?
C5 C4 C9 125.05(17) . . ?
C9 C4 N1 117.12(15) . . ?
C7 C8 C9 121.28(18) . . ?
C6 C7 C8 121.00(19) . . ?
C7 C6 C5 120.82(17) . . ?
N2 C1 Cl1 123.96(13) . . ?
N1 C1 Cl1 125.55(14) . . ?
N1 C1 N2 110.42(16) . . ?
C19 C20 C21 120.82(17) . . ?
F2 C41 S1 112.5(2) . . ?
F2 C41 F1 107.6(2) . . ?
F2 C41 F3 108.4(3) . . ?
F1 C41 S1 110.4(2) . . ?
F1 C41 F3 107.9(3) . . ?
F3 C41 S1 109.8(2) . . ?
F6 C42 S2 111.75(19) . . ?
F5 C42 S2 110.6(2) . . ?
F5 C42 F6 107.2(2) . . ?
F5 C42 F4 108.4(3) . . ?
F4 C42 S2 111.50(18) . . ?
F4 C42 F6 107.2(2) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_17bOTf
_database_code_depnum_ccdc_archive 'CCDC 1450347'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_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         'C40 H47 Cl N2 P, C F3 O3 S, 0.5(C6 H4 F2)'
_chemical_formula_sum            'C44 H49 Cl F4 N2 O3 P S'
_chemical_formula_weight         828.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.5789(17)
_cell_length_b                   14.667(3)
_cell_length_c                   15.965(3)
_cell_angle_alpha                64.828(9)
_cell_angle_beta                 70.980(9)
_cell_angle_gamma                85.838(9)
_cell_volume                     2113.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0882 before and 0.0754 after correction.
The Ratio of minimum to maximum transmission is 0.9313.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42703
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         1.491
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7359
_reflns_number_total             9407
_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    ?
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.062
_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     584
_refine_ls_number_reflns         9407
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.832
_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)+(0.0569P)²+1.9927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1408
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43-C44 \\sim C44-C45 \\sim C45-C46 \\sim C46-C42 \\sim C47-C42 \\sim C43-C47
 with sigma of 0.02
3. Rigid bond restraints
 C42, C43, C47, C46, C44, C45, F4, F5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=
 Sof(H29A)=Sof(C31A)=Sof(H31A)=1-FVAR(1)
 Sof(C31B)=Sof(H31B)=Sof(C30B)=Sof(H30B)=Sof(C29B)=Sof(H29B)=Sof(C32B)=
 Sof(H32B)=Sof(C33B)=Sof(H33B)=FVAR(1)
 Fixed Sof: C42(0.5) C47(0.5) H47(0.5) C46(0.5) H46(0.5) C45(0.5) H45(0.5)
 C44(0.5) H44(0.5) C43(0.5) F5(0.5) F4(0.5)
5.a Ternary CH refined with riding coordinates:
 C25(H25), C22(H22), C13(H13), C10(H10)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C31B(H31B), C32A(H32A), C6(H6), C18(H18), C37(H37), C8(H8),
 C36(H36), C20(H20), C38(H38), C39(H39), C7(H7), C33A(H33A), C35(H35),
 C30B(H30B), C29B(H29B), C47(H47), C46(H46), C45(H45), C44(H44), C30A(H30A),
 C29A(H29A), C32B(H32B), C33B(H33B), C31A(H31A)
5.c Fitted hexagon refined as free rotating group:
 C42(C47,C46,C45,C44,C43)
5.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C26(H26A,H26B,H26C), C14(H14A,H14B,H14C), C24(H24A,
 H24B,H24C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.62563(6) 0.10549(4) 0.29060(4) 0.02804(14) Uani 1 1 d . . . . .
P1 P 0.40684(5) 0.29272(4) 0.21970(4) 0.01896(13) Uani 1 1 d . . . . .
S1 S 0.03234(6) 0.55400(5) 0.23029(5) 0.03364(16) Uani 1 1 d . . . . .
F2 F 0.18459(18) 0.57957(14) 0.32017(14) 0.0583(5) Uani 1 1 d . . . . .
F3 F 0.1005(3) 0.71146(15) 0.2463(2) 0.0945(8) Uani 1 1 d . . . . .
N2 N 0.50760(17) 0.03601(12) 0.20050(13) 0.0201(4) Uani 1 1 d . . . . .
F1 F -0.0197(2) 0.5990(3) 0.37728(19) 0.1261(13) Uani 1 1 d . . . . .
C40 C 0.3221(2) 0.38085(16) 0.14258(17) 0.0268(5) Uani 1 1 d . . . . .
H40A H 0.3739 0.3978 0.0739 0.040 Uiso 1 1 calc GR . . . .
H40B H 0.3131 0.4424 0.1533 0.040 Uiso 1 1 calc GR . . . .
H40C H 0.2329 0.3508 0.1582 0.040 Uiso 1 1 calc GR . . . .
N1 N 0.36872(17) 0.14349(12) 0.15533(13) 0.0188(3) Uani 1 1 d . . . . .
C27 C -0.0239(3) 0.1558(3) 0.3324(2) 0.0499(7) Uani 1 1 d . . . . .
H27A H 0.0006 0.2261 0.3156 0.075 Uiso 1 1 calc GR . . . .
H27B H -0.0412 0.1149 0.4026 0.075 Uiso 1 1 calc GR . . . .
H27C H -0.1049 0.1527 0.3163 0.075 Uiso 1 1 calc GR . . . .
C19 C 0.0901(2) 0.28347(17) 0.01557(18) 0.0298(5) Uani 1 1 d . . . . .
H19 H 0.0263 0.3131 -0.0167 0.036 Uiso 1 1 calc R . . . .
C1 C 0.4134(2) 0.05451(15) 0.15394(15) 0.0209(4) Uani 1 1 d . . . . .
C3 C 0.5198(2) 0.11069(15) 0.22837(15) 0.0206(4) Uani 1 1 d . . . . .
C31B C 0.158(3) 0.228(2) 0.535(2) 0.035(4) Uani 0.48(3) 1 d . . P A 1
H31B H 0.1090 0.2166 0.6006 0.042 Uiso 0.48(3) 1 calc R . P A 1
C23 C 0.5063(2) 0.20280(19) -0.10803(19) 0.0323(5) Uani 1 1 d . . . . .
H23A H 0.4815 0.1316 -0.0619 0.048 Uiso 1 1 calc GR . . . .
H23B H 0.6032 0.2125 -0.1423 0.048 Uiso 1 1 calc GR . . . .
H23C H 0.4586 0.2221 -0.1557 0.048 Uiso 1 1 calc GR . . . .
C32A C 0.2227(17) 0.1396(13) 0.5138(13) 0.031(2) Uani 0.52(3) 1 d . . P A 2
H32A H 0.2072 0.0715 0.5618 0.038 Uiso 0.52(3) 1 calc R . P A 2
C6 C 0.7796(2) -0.12832(18) 0.1603(2) 0.0318(5) Uani 1 1 d . . . . .
H6 H 0.8602 -0.1280 0.1112 0.038 Uiso 1 1 calc R . . . .
C18 C 0.2248(2) 0.29617(16) -0.03851(17) 0.0252(5) Uani 1 1 d . . . . .
H18 H 0.2528 0.3353 -0.1074 0.030 Uiso 1 1 calc R . . . .
C12 C 0.8210(3) 0.1301(2) 0.0385(2) 0.0407(6) Uani 1 1 d . . . . .
H12A H 0.7681 0.1514 0.0891 0.061 Uiso 1 1 calc GR . . . .
H12B H 0.8414 0.1876 -0.0260 0.061 Uiso 1 1 calc GR . . . .
H12C H 0.9048 0.1053 0.0505 0.061 Uiso 1 1 calc GR . . . .
C5 C 0.7029(2) -0.04511(16) 0.14049(17) 0.0245(5) Uani 1 1 d . . . . .
C2 C 0.4330(2) 0.18118(15) 0.20014(15) 0.0185(4) Uani 1 1 d . . . . .
C25 C 0.0910(2) 0.11481(19) 0.27398(18) 0.0324(5) Uani 1 1 d . . . . .
H25 H 0.1687 0.1118 0.2974 0.039 Uiso 1 1 calc R . . . .
C11 C 0.8170(3) 0.0187(2) -0.04365(19) 0.0386(6) Uani 1 1 d . . . . .
H11A H 0.8292 0.0783 -0.1058 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.7659 -0.0360 -0.0413 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.9049 -0.0033 -0.0383 0.058 Uiso 1 1 calc GR . . . .
C28 C 0.3110(2) 0.26210(16) 0.34444(16) 0.0244(4) Uani 1 1 d . . . . .
C4 C 0.5865(2) -0.05043(15) 0.21622(16) 0.0225(4) Uani 1 1 d . . . . .
C37 C 0.8254(2) 0.43045(18) 0.1377(2) 0.0340(6) Uani 1 1 d . . . . .
H37 H 0.9132 0.4591 0.1198 0.041 Uiso 1 1 calc R . . . .
C8 C 0.6229(3) -0.21480(18) 0.3216(2) 0.0367(6) Uani 1 1 d . . . . .
H8 H 0.5967 -0.2732 0.3822 0.044 Uiso 1 1 calc R . . . .
C36 C 0.7393(2) 0.40155(18) 0.23223(19) 0.0317(5) Uani 1 1 d . . . . .
H36 H 0.7682 0.4095 0.2793 0.038 Uiso 1 1 calc R . . . .
C20 C 0.0472(2) 0.22801(18) 0.11612(18) 0.0293(5) Uani 1 1 d . . . . .
H20 H -0.0455 0.2218 0.1523 0.035 Uiso 1 1 calc R . . . .
C21 C 0.1373(2) 0.18135(16) 0.16504(16) 0.0234(4) Uani 1 1 d . . . . .
C34 C 0.5702(2) 0.34822(15) 0.18905(16) 0.0207(4) Uani 1 1 d . . . . .
C16 C 0.2725(2) 0.19412(15) 0.10801(16) 0.0200(4) Uani 1 1 d . . . . .
C38 C 0.7852(2) 0.41817(18) 0.06842(19) 0.0320(5) Uani 1 1 d . . . . .
H38 H 0.8452 0.4386 0.0034 0.038 Uiso 1 1 calc R . . . .
C9 C 0.5412(2) -0.13399(17) 0.30653(17) 0.0293(5) Uani 1 1 d . . . . .
C41 C 0.0771(3) 0.6139(2) 0.2967(2) 0.0379(6) Uani 1 1 d . . . . .
C17 C 0.3198(2) 0.25224(15) 0.00695(16) 0.0212(4) Uani 1 1 d . . . . .
C39 C 0.6581(2) 0.37624(16) 0.09389(17) 0.0266(5) Uani 1 1 d . . . . .
H39 H 0.6306 0.3666 0.0470 0.032 Uiso 1 1 calc R . . . .
C26 C 0.0542(3) 0.0075(2) 0.2925(2) 0.0525(8) Uani 1 1 d . . . . .
H26A H 0.0312 -0.0368 0.3626 0.079 Uiso 1 1 calc GR . . . .
H26B H 0.1306 -0.0172 0.2557 0.079 Uiso 1 1 calc GR . . . .
H26C H -0.0229 0.0076 0.2713 0.079 Uiso 1 1 calc GR . . . .
C22 C 0.4679(2) 0.26870(16) -0.05194(16) 0.0234(4) Uani 1 1 d . . . . .
H22 H 0.5190 0.2481 -0.0047 0.028 Uiso 1 1 calc R . . . .
C13 C 0.4058(3) -0.14099(19) 0.38173(18) 0.0368(6) Uani 1 1 d . . . . .
H13 H 0.3788 -0.0707 0.3686 0.044 Uiso 1 1 calc R . . . .
C14 C 0.3017(3) -0.1964(3) 0.3703(3) 0.0599(9) Uani 1 1 d . . . . .
H14A H 0.2966 -0.1606 0.3039 0.090 Uiso 1 1 calc GR . . . .
H14B H 0.2141 -0.1994 0.4181 0.090 Uiso 1 1 calc GR . . . .
H14C H 0.3271 -0.2652 0.3813 0.090 Uiso 1 1 calc GR . . . .
C7 C 0.7406(3) -0.21110(19) 0.2499(2) 0.0392(6) Uani 1 1 d . . . . .
H7 H 0.7957 -0.2662 0.2623 0.047 Uiso 1 1 calc R . . . .
C33A C 0.2979(16) 0.1631(13) 0.4129(12) 0.024(2) Uani 0.52(3) 1 d . . P A 2
H33A H 0.3374 0.1116 0.3940 0.029 Uiso 0.52(3) 1 calc R . P A 2
C24 C 0.5096(3) 0.38010(18) -0.1218(2) 0.0386(6) Uani 1 1 d . . . . .
H24A H 0.6075 0.3896 -0.1511 0.058 Uiso 1 1 calc GR . . . .
H24B H 0.4791 0.4215 -0.0854 0.058 Uiso 1 1 calc GR . . . .
H24C H 0.4690 0.4005 -0.1736 0.058 Uiso 1 1 calc GR . . . .
C35 C 0.6106(2) 0.36092(16) 0.25840(17) 0.0261(5) Uani 1 1 d . . . . .
H35 H 0.5504 0.3419 0.3231 0.031 Uiso 1 1 calc R . . . .
C10 C 0.7407(2) 0.04541(17) 0.04118(17) 0.0284(5) Uani 1 1 d . . . . .
H10 H 0.6553 0.0728 0.0302 0.034 Uiso 1 1 calc R . . . .
C15 C 0.4073(4) -0.1925(3) 0.4872(2) 0.0744(11) Uani 1 1 d . . . . .
H15A H 0.4361 -0.2610 0.5012 0.112 Uiso 1 1 calc GR . . . .
H15B H 0.3170 -0.1960 0.5323 0.112 Uiso 1 1 calc GR . . . .
H15C H 0.4698 -0.1536 0.4957 0.112 Uiso 1 1 calc GR . . . .
C30B C 0.145(2) 0.3098(9) 0.4592(8) 0.050(3) Uani 0.48(3) 1 d . . P A 1
H30B H 0.0827 0.3566 0.4710 0.059 Uiso 0.48(3) 1 calc R . P A 1
C29B C 0.2192(19) 0.3282(9) 0.3634(8) 0.044(3) Uani 0.48(3) 1 d . . P A 1
H29B H 0.2067 0.3867 0.3107 0.052 Uiso 0.48(3) 1 calc R . P A 1
C42 C 0.6087(5) 0.4957(5) 0.4871(6) 0.0502(17) Uani 0.5 1 d D U P B -1
C47 C 0.5767(6) 0.5168(5) 0.4032(4) 0.067(2) Uani 0.5 1 d DG U P B -1
H47 H 0.6459 0.5279 0.3434 0.080 Uiso 0.5 1 calc R . P B -1
C46 C 0.4435(6) 0.5216(5) 0.4067(4) 0.074(3) Uani 0.5 1 d DG U P B -1
H46 H 0.4216 0.5360 0.3493 0.088 Uiso 0.5 1 calc R . P B -1
C45 C 0.3422(5) 0.5053(5) 0.4941(5) 0.069(3) Uani 0.5 1 d DG U P B -1
H45 H 0.2511 0.5086 0.4965 0.082 Uiso 0.5 1 calc R . P B -1
C44 C 0.3742(7) 0.4843(4) 0.5780(4) 0.0494(18) Uani 0.5 1 d DG U P B -1
H44 H 0.3049 0.4732 0.6378 0.059 Uiso 0.5 1 calc R . P B -1
C43 C 0.5074(8) 0.4795(4) 0.5745(4) 0.064(2) Uani 0.5 1 d DG U P B -1
F5 F 0.5255(8) 0.4597(5) 0.6580(4) 0.123(2) Uani 0.5 1 d . U P B -1
F4 F 0.7250(7) 0.4872(8) 0.4982(7) 0.123(3) Uani 0.5 1 d . U P B -1
C30A C 0.1919(12) 0.3162(8) 0.4711(9) 0.042(2) Uani 0.52(3) 1 d . . P A 2
H30A H 0.1562 0.3672 0.4919 0.050 Uiso 0.52(3) 1 calc R . P A 2
C29A C 0.2617(11) 0.3404(7) 0.3730(8) 0.0326(19) Uani 0.52(3) 1 d . . P A 2
H29A H 0.2761 0.4088 0.3256 0.039 Uiso 0.52(3) 1 calc R . P A 2
C32B C 0.2498(19) 0.1573(14) 0.5144(15) 0.037(3) Uani 0.48(3) 1 d . . P A 1
H32B H 0.2613 0.0981 0.5669 0.045 Uiso 0.48(3) 1 calc R . P A 1
C33B C 0.318(2) 0.1738(15) 0.4236(15) 0.036(3) Uani 0.48(3) 1 d . . P A 1
H33B H 0.3737 0.1239 0.4116 0.043 Uiso 0.48(3) 1 calc R . P A 1
C31A C 0.175(3) 0.214(2) 0.539(2) 0.038(5) Uani 0.52(3) 1 d . . P A 2
H31A H 0.1280 0.1969 0.6059 0.045 Uiso 0.52(3) 1 calc R . P A 2
O1 O -0.0831(2) 0.60091(18) 0.21081(18) 0.0588(6) Uani 1 1 d . . . . .
O2 O 0.1488(2) 0.5781(3) 0.1467(2) 0.0852(9) Uani 1 1 d . . . . .
O3 O 0.0122(4) 0.45070(18) 0.2934(3) 0.1097(13) 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 C3 1.701(2) . ?
P1 C40 1.785(2) . ?
P1 C2 1.779(2) . ?
P1 C28 1.785(2) . ?
P1 C34 1.790(2) . ?
S1 C41 1.816(3) . ?
S1 O1 1.416(2) . ?
S1 O2 1.419(2) . ?
S1 O3 1.402(2) . ?
F2 C41 1.312(3) . ?
F3 C41 1.303(3) . ?
N2 C1 1.375(3) . ?
N2 C3 1.374(2) . ?
N2 C4 1.442(3) . ?
F1 C41 1.298(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 C1 1.362(3) . ?
N1 C2 1.410(2) . ?
N1 C16 1.439(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C25 1.529(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.382(3) . ?
C19 C20 1.383(3) . ?
C3 C2 1.361(3) . ?
C31B H31B 0.9500 . ?
C31B C30B 1.34(3) . ?
C31B C32B 1.43(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C22 1.531(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.44(2) . ?
C32A C31A 1.32(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.394(3) . ?
C6 C7 1.379(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.391(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.532(3) . ?
C5 C4 1.395(3) . ?
C5 C10 1.520(3) . ?
C25 H25 1.0000 . ?
C25 C21 1.512(3) . ?
C25 C26 1.528(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.527(3) . ?
C28 C33A 1.379(18) . ?
C28 C29B 1.378(12) . ?
C28 C29A 1.415(9) . ?
C28 C33B 1.39(2) . ?
C4 C9 1.394(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.380(4) . ?
C37 C38 1.387(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(3) . ?
C8 C7 1.375(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(3) . ?
C21 C16 1.398(3) . ?
C34 C39 1.394(3) . ?
C34 C35 1.392(3) . ?
C16 C17 1.395(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(3) . ?
C9 C13 1.516(4) . ?
C17 C22 1.516(3) . ?
C39 H39 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C24 1.530(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.515(4) . ?
C13 C15 1.530(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C7 H7 0.9500 . ?
C33A H33A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C35 H35 0.9500 . ?
C10 H10 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C30B H30B 0.9500 . ?
C30B C29B 1.387(15) . ?
C29B H29B 0.9500 . ?
C42 C47 1.3900 . ?
C42 C43 1.3900 . ?
C42 F4 1.290(8) . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 F5 1.314(6) . ?
C30A H30A 0.9500 . ?
C30A C29A 1.392(14) . ?
C30A C31A 1.41(3) . ?
C29A H29A 0.9500 . ?
C32B H32B 0.9500 . ?
C32B C33B 1.31(3) . ?
C33B H33B 0.9500 . ?
C31A H31A 0.9500 . ?

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
C40 P1 C34 108.83(10) . . ?
C2 P1 C40 111.82(10) . . ?
C2 P1 C28 110.27(10) . . ?
C2 P1 C34 106.00(9) . . ?
C28 P1 C40 108.96(11) . . ?
C28 P1 C34 110.95(10) . . ?
O1 S1 C41 104.26(12) . . ?
O1 S1 O2 114.96(17) . . ?
O2 S1 C41 102.30(14) . . ?
O3 S1 C41 104.88(16) . . ?
O3 S1 O1 115.54(18) . . ?
O3 S1 O2 112.9(2) . . ?
C1 N2 C4 123.97(16) . . ?
C3 N2 C1 112.06(16) . . ?
C3 N2 C4 123.96(17) . . ?
P1 C40 H40A 109.5 . . ?
P1 C40 H40B 109.5 . . ?
P1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C1 N1 C2 113.27(16) . . ?
C1 N1 C16 120.95(16) . . ?
C2 N1 C16 125.63(16) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(2) . . ?
C20 C19 H19 119.7 . . ?
N1 C1 N2 102.40(16) . . ?
N2 C3 Cl1 122.15(15) . . ?
C2 C3 Cl1 129.63(16) . . ?
C2 C3 N2 108.20(17) . . ?
C30B C31B H31B 121.2 . . ?
C30B C31B C32B 118(3) . . ?
C32B C31B H31B 121.2 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
C33A C32A H32A 120.3 . . ?
C31A C32A H32A 120.3 . . ?
C31A C32A C33A 119.4(17) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.1(2) . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.7(2) . . ?
C17 C18 H18 119.7 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C6 C5 C4 116.3(2) . . ?
C6 C5 C10 122.2(2) . . ?
C4 C5 C10 121.41(19) . . ?
N1 C2 P1 129.23(15) . . ?
C3 C2 P1 126.68(15) . . ?
C3 C2 N1 104.07(16) . . ?
C27 C25 H25 107.4 . . ?
C21 C25 C27 113.3(2) . . ?
C21 C25 H25 107.4 . . ?
C21 C25 C26 109.5(2) . . ?
C26 C25 C27 111.6(2) . . ?
C26 C25 H25 107.4 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C33A C28 P1 118.9(7) . . ?
C33A C28 C29A 121.1(8) . . ?
C29B C28 P1 117.8(5) . . ?
C29B C28 C33B 117.6(9) . . ?
C29A C28 P1 119.6(4) . . ?
C33B C28 P1 124.6(8) . . ?
C5 C4 N2 118.13(19) . . ?
C9 C4 N2 117.57(19) . . ?
C9 C4 C5 124.3(2) . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.7(2) . . ?
C38 C37 H37 119.6 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.1(2) . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 119.9(2) . . ?
C35 C36 H36 120.0 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.1(2) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C25 121.7(2) . . ?
C20 C21 C16 116.8(2) . . ?
C16 C21 C25 121.43(19) . . ?
C39 C34 P1 118.08(16) . . ?
C35 C34 P1 121.36(17) . . ?
C35 C34 C39 120.5(2) . . ?
C21 C16 N1 118.60(19) . . ?
C17 C16 N1 117.77(18) . . ?
C17 C16 C21 123.63(19) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C4 C9 C8 116.4(2) . . ?
C4 C9 C13 122.2(2) . . ?
C8 C9 C13 121.3(2) . . ?
F2 C41 S1 112.51(18) . . ?
F3 C41 S1 112.1(2) . . ?
F3 C41 F2 107.0(2) . . ?
F1 C41 S1 110.9(2) . . ?
F1 C41 F2 107.5(2) . . ?
F1 C41 F3 106.5(3) . . ?
C18 C17 C16 117.08(19) . . ?
C18 C17 C22 120.67(19) . . ?
C16 C17 C22 122.24(18) . . ?
C34 C39 H39 120.3 . . ?
C38 C39 C34 119.4(2) . . ?
C38 C39 H39 120.3 . . ?
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 . . ?
C23 C22 H22 107.6 . . ?
C17 C22 C23 111.62(17) . . ?
C17 C22 H22 107.6 . . ?
C17 C22 C24 111.64(18) . . ?
C24 C22 C23 110.6(2) . . ?
C24 C22 H22 107.6 . . ?
C9 C13 H13 108.0 . . ?
C9 C13 C15 113.2(2) . . ?
C14 C13 C9 109.9(2) . . ?
C14 C13 H13 108.0 . . ?
C14 C13 C15 109.7(3) . . ?
C15 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.6 . . ?
C32A C33A H33A 120.8 . . ?
C28 C33A C32A 118.5(14) . . ?
C28 C33A H33A 120.8 . . ?
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 . . ?
C36 C35 C34 119.4(2) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C12 C10 H10 107.2 . . ?
C5 C10 C12 111.9(2) . . ?
C5 C10 C11 113.4(2) . . ?
C5 C10 H10 107.2 . . ?
C11 C10 C12 109.7(2) . . ?
C11 C10 H10 107.2 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C31B C30B H30B 119.2 . . ?
C31B C30B C29B 121.6(17) . . ?
C29B C30B H30B 119.2 . . ?
C28 C29B C30B 120.2(9) . . ?
C28 C29B H29B 119.9 . . ?
C30B C29B H29B 119.9 . . ?
C47 C42 C43 120.0 . . ?
F4 C42 C47 128.9(7) . . ?
F4 C42 C43 111.1(7) . . ?
C42 C47 H47 120.0 . . ?
C42 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 C42 120.0 . . ?
F5 C43 C42 125.4(6) . . ?
F5 C43 C44 114.6(6) . . ?
C29A C30A H30A 120.9 . . ?
C29A C30A C31A 118.2(14) . . ?
C31A C30A H30A 120.9 . . ?
C28 C29A H29A 120.4 . . ?
C30A C29A C28 119.3(8) . . ?
C30A C29A H29A 120.4 . . ?
C31B C32B H32B 119.7 . . ?
C33B C32B C31B 121(2) . . ?
C33B C32B H32B 119.7 . . ?
C28 C33B H33B 119.0 . . ?
C32B C33B C28 122.0(16) . . ?
C32B C33B H33B 119.0 . . ?
C32A C31A C30A 123(2) . . ?
C32A C31A H31A 118.3 . . ?
C30A C31A H31A 118.3 . . ?

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
Cl1 C3 C2 P1 1.0(3) . . . . ?
Cl1 C3 C2 N1 -177.55(17) . . . . ?
P1 C28 C33A C32A 178.7(8) . . . . ?
P1 C28 C29B C30B -178.1(7) . . . . ?
P1 C28 C29A C30A -177.3(5) . . . . ?
P1 C28 C33B C32B 176.7(9) . . . . ?
P1 C34 C39 C38 -179.28(17) . . . . ?
P1 C34 C35 C36 178.17(17) . . . . ?
N2 C3 C2 P1 179.12(15) . . . . ?
N2 C3 C2 N1 0.5(2) . . . . ?
N2 C4 C9 C8 -176.99(19) . . . . ?
N2 C4 C9 C13 7.6(3) . . . . ?
C40 P1 C2 N1 -18.4(2) . . . . ?
C40 P1 C2 C3 163.36(19) . . . . ?
C40 P1 C28 C33A 138.7(7) . . . . ?
C40 P1 C28 C29B -20.3(10) . . . . ?
C40 P1 C28 C29A -47.6(6) . . . . ?
C40 P1 C28 C33B 156.5(10) . . . . ?
C40 P1 C34 C39 -60.36(19) . . . . ?
C40 P1 C34 C35 121.29(18) . . . . ?
N1 C16 C17 C18 176.56(17) . . . . ?
N1 C16 C17 C22 -4.1(3) . . . . ?
C27 C25 C21 C20 -39.9(3) . . . . ?
C27 C25 C21 C16 143.7(2) . . . . ?
C19 C18 C17 C16 1.2(3) . . . . ?
C19 C18 C17 C22 -178.20(19) . . . . ?
C19 C20 C21 C25 -175.9(2) . . . . ?
C19 C20 C21 C16 0.7(3) . . . . ?
C1 N2 C3 Cl1 178.08(16) . . . . ?
C1 N2 C3 C2 -0.2(2) . . . . ?
C1 N2 C4 C5 84.0(3) . . . . ?
C1 N2 C4 C9 -96.1(2) . . . . ?
C1 N1 C2 P1 -179.29(16) . . . . ?
C1 N1 C2 C3 -0.8(2) . . . . ?
C1 N1 C16 C21 98.3(2) . . . . ?
C1 N1 C16 C17 -80.7(2) . . . . ?
C3 N2 C1 N1 -0.3(2) . . . . ?
C3 N2 C4 C5 -94.5(2) . . . . ?
C3 N2 C4 C9 85.4(3) . . . . ?
C31B C30B C29B C28 -1(2) . . . . ?
C31B C32B C33B C28 4(3) . . . . ?
C6 C5 C4 N2 177.04(18) . . . . ?
C6 C5 C4 C9 -2.9(3) . . . . ?
C6 C5 C10 C12 -95.2(3) . . . . ?
C6 C5 C10 C11 29.6(3) . . . . ?
C18 C19 C20 C21 -1.9(3) . . . . ?
C18 C17 C22 C23 -77.8(3) . . . . ?
C18 C17 C22 C24 46.5(3) . . . . ?
C5 C6 C7 C8 1.6(4) . . . . ?
C5 C4 C9 C8 2.9(3) . . . . ?
C5 C4 C9 C13 -172.5(2) . . . . ?
C2 P1 C28 C33A 15.6(7) . . . . ?
C2 P1 C28 C29B -143.4(10) . . . . ?
C2 P1 C28 C29A -170.7(6) . . . . ?
C2 P1 C28 C33B 33.4(10) . . . . ?
C2 P1 C34 C39 60.06(19) . . . . ?
C2 P1 C34 C35 -118.29(18) . . . . ?
C2 N1 C1 N2 0.6(2) . . . . ?
C2 N1 C16 C21 -86.6(2) . . . . ?
C2 N1 C16 C17 94.4(2) . . . . ?
C25 C21 C16 N1 -0.9(3) . . . . ?
C25 C21 C16 C17 178.07(19) . . . . ?
C28 P1 C2 N1 103.0(2) . . . . ?
C28 P1 C2 C3 -75.3(2) . . . . ?
C28 P1 C34 C39 179.77(16) . . . . ?
C28 P1 C34 C35 1.4(2) . . . . ?
C4 N2 C1 N1 -178.95(18) . . . . ?
C4 N2 C3 Cl1 -3.2(3) . . . . ?
C4 N2 C3 C2 178.49(19) . . . . ?
C4 C5 C10 C12 86.7(3) . . . . ?
C4 C5 C10 C11 -148.6(2) . . . . ?
C4 C9 C13 C14 93.8(3) . . . . ?
C4 C9 C13 C15 -143.1(3) . . . . ?
C37 C36 C35 C34 1.0(3) . . . . ?
C37 C38 C39 C34 1.1(3) . . . . ?
C8 C9 C13 C14 -81.3(3) . . . . ?
C8 C9 C13 C15 41.7(4) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C20 C19 C18 C17 0.9(3) . . . . ?
C20 C21 C16 N1 -177.44(18) . . . . ?
C20 C21 C16 C17 1.5(3) . . . . ?
C21 C16 C17 C18 -2.4(3) . . . . ?
C21 C16 C17 C22 176.92(18) . . . . ?
C34 P1 C2 N1 -136.88(19) . . . . ?
C34 P1 C2 C3 44.9(2) . . . . ?
C34 P1 C28 C33A -101.5(7) . . . . ?
C34 P1 C28 C29B 99.5(10) . . . . ?
C34 P1 C28 C29A 72.2(6) . . . . ?
C34 P1 C28 C33B -83.7(10) . . . . ?
C16 N1 C1 N2 176.33(17) . . . . ?
C16 N1 C2 P1 5.3(3) . . . . ?
C16 N1 C2 C3 -176.21(19) . . . . ?
C16 C17 C22 C23 102.9(2) . . . . ?
C16 C17 C22 C24 -132.8(2) . . . . ?
C38 C37 C36 C35 -0.8(4) . . . . ?
C9 C8 C7 C6 -1.5(4) . . . . ?
C39 C34 C35 C36 -0.1(3) . . . . ?
C26 C25 C21 C20 85.3(3) . . . . ?
C26 C25 C21 C16 -91.1(3) . . . . ?
C7 C6 C5 C4 0.5(3) . . . . ?
C7 C6 C5 C10 -177.7(2) . . . . ?
C7 C8 C9 C4 -0.6(3) . . . . ?
C7 C8 C9 C13 174.8(2) . . . . ?
C33A C32A C31A C30A 2(4) . . . . ?
C33A C28 C29A C30A -3.8(10) . . . . ?
C35 C34 C39 C38 -0.9(3) . . . . ?
C10 C5 C4 N2 -4.7(3) . . . . ?
C10 C5 C4 C9 175.4(2) . . . . ?
C30B C31B C32B C33B 0(4) . . . . ?
C29B C28 C33B C32B -6.5(16) . . . . ?
C42 C47 C46 C45 0.0 . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C47 C42 C43 F5 -179.6(6) . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C45 C44 C43 F5 179.6(5) . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
F4 C42 C47 C46 179.2(10) . . . . ?
F4 C42 C43 C44 -179.3(8) . . . . ?
F4 C42 C43 F5 1.1(8) . . . . ?
C29A C28 C33A C32A 5.1(14) . . . . ?
C29A C30A C31A C32A 0(3) . . . . ?
C32B C31B C30B C29B -2(4) . . . . ?
C33B C28 C29B C30B 4.9(12) . . . . ?
C31A C32A C33A C28 -4(2) . . . . ?
C31A C30A C29A C28 1.2(17) . . . . ?
O1 S1 C41 F2 -179.4(2) . . . . ?
O1 S1 C41 F3 -58.8(2) . . . . ?
O1 S1 C41 F1 60.2(3) . . . . ?
O2 S1 C41 F2 -59.3(3) . . . . ?
O2 S1 C41 F3 61.3(3) . . . . ?
O2 S1 C41 F1 -179.7(3) . . . . ?
O3 S1 C41 F2 58.8(3) . . . . ?
O3 S1 C41 F3 179.4(3) . . . . ?
O3 S1 C41 F1 -61.7(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_16OTf2
_database_code_depnum_ccdc_archive 'CCDC 1450348'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_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         'C39 H44 Cl2 F N2 P, 2(C F3 O3 S)'
_chemical_formula_sum            'C41 H44 Cl2 F7 N2 O6 P S2'
_chemical_formula_weight         959.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5233(17)
_cell_length_b                   14.8180(18)
_cell_length_c                   24.220(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.726(5)
_cell_angle_gamma                90
_cell_volume                     4430.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6039
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      23.870
_cell_measurement_theta_min      2.205
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0545 before and 0.0420 after correction.
The Ratio of minimum to maximum transmission is 0.9128.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34337
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         1.650
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6672
_reflns_number_total             10051
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         10051
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.027
_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+4.0971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1432
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C25(H25), C10(H10), C22(H22)
2.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C37(H37), C7(H7), C8(H8), C20(H20), C30(H30), C18(H18), C32(H32),
 C39(H39), C36(H36), C19(H19), C6(H6), C31(H31), C29(H29), C33(H33), C35(H35)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C15(H15A,H15B,H15C), C26(H26A,H26B,
 H26C), C11(H11A,H11B,H11C), C24(H24A,H24B,H24C), C12(H12A,H12B,H12C), C23(H23A,
 H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.79709(6) 0.88363(5) 0.44502(3) 0.02601(17) Uani 1 1 d . . . . .
S1 S 0.52969(6) 0.73475(6) 0.42718(3) 0.02815(18) Uani 1 1 d . . . . .
P1 P 0.62606(6) 0.93751(5) 0.30982(3) 0.01903(16) Uani 1 1 d . . . . .
S2 S 0.94443(7) 0.12200(6) 0.33730(3) 0.0345(2) Uani 1 1 d . . . . .
Cl2 Cl 0.96278(7) 0.72085(6) 0.28399(3) 0.0376(2) Uani 1 1 d . . . . .
F1 F 0.66862(13) 1.01036(11) 0.27233(6) 0.0268(4) Uani 1 1 d . . . . .
F4 F 0.4207(3) 0.59348(19) 0.44981(15) 0.0961(10) Uani 1 1 d . . . . .
O1 O 0.5896(2) 0.73380(17) 0.48248(9) 0.0436(6) Uani 1 1 d . . . . .
O2 O 0.59325(18) 0.75120(19) 0.38363(9) 0.0459(7) Uani 1 1 d . . . . .
F7 F 1.0111(2) 0.27079(18) 0.39147(11) 0.0837(9) Uani 1 1 d . . . . .
F5 F 1.0259(3) 0.1540(2) 0.44168(11) 0.1096(13) Uani 1 1 d . . . . .
F2 F 0.5662(2) 0.56154(19) 0.41920(17) 0.1081(12) Uani 1 1 d . . . . .
O3 O 0.42944(18) 0.78378(16) 0.42019(9) 0.0364(5) Uani 1 1 d . . . . .
F3 F 0.4287(2) 0.6098(2) 0.36327(13) 0.0970(11) Uani 1 1 d . . . . .
O6 O 1.0494(2) 0.1078(2) 0.32387(13) 0.0639(8) Uani 1 1 d . . . . .
F6 F 0.8729(3) 0.2131(2) 0.41526(12) 0.0893(9) Uani 1 1 d . . . . .
O4 O 0.8959(2) 0.04135(16) 0.35582(10) 0.0446(6) Uani 1 1 d . . . . .
O5 O 0.8736(3) 0.17695(19) 0.29936(12) 0.0657(9) Uani 1 1 d . . . . .
C14 C 0.8405(3) 0.5503(2) 0.39750(15) 0.0435(9) Uani 1 1 d . . . . .
H14A H 0.8541 0.5653 0.3599 0.065 Uiso 1 1 calc GR . . . .
H14B H 0.7681 0.5239 0.3948 0.065 Uiso 1 1 calc GR . . . .
H14C H 0.8948 0.5068 0.4150 0.065 Uiso 1 1 calc GR . . . .
C13 C 0.8475(2) 0.6361(2) 0.43317(12) 0.0269(7) Uani 1 1 d . . . . .
H13 H 0.7931 0.6801 0.4139 0.032 Uiso 1 1 calc R . . . .
N1 N 0.79442(18) 0.82455(15) 0.28888(9) 0.0170(5) Uani 1 1 d . . . . .
N2 N 0.89190(17) 0.79778(15) 0.37045(9) 0.0165(5) Uani 1 1 d . . . . .
C9 C 0.9584(2) 0.67857(19) 0.43763(11) 0.0233(6) Uani 1 1 d . . . . .
C38 C 0.4772(3) 1.0396(2) 0.43208(13) 0.0406(9) Uani 1 1 d . . . . .
H38 H 0.4135 1.0296 0.4477 0.049 Uiso 1 1 calc R . . . .
C28 C 0.5147(2) 0.88893(19) 0.26421(11) 0.0225(6) Uani 1 1 d . . . . .
C37 C 0.5448(3) 1.1093(3) 0.45131(13) 0.0426(9) Uani 1 1 d . . . . .
H37 H 0.5278 1.1476 0.4801 0.051 Uiso 1 1 calc R . . . .
C7 C 1.1508(3) 0.6710(2) 0.47302(13) 0.0300(7) Uani 1 1 d . . . . .
H7 H 1.2104 0.6396 0.4939 0.036 Uiso 1 1 calc R . . . .
C25 C 0.6746(2) 0.6615(2) 0.25035(13) 0.0273(7) Uani 1 1 d . . . . .
H25 H 0.7056 0.6794 0.2896 0.033 Uiso 1 1 calc R . . . .
C4 C 0.9802(2) 0.75797(18) 0.41074(11) 0.0185(6) Uani 1 1 d . . . . .
C8 C 1.0481(3) 0.6367(2) 0.46935(13) 0.0297(7) Uani 1 1 d . . . . .
H8 H 1.0378 0.5827 0.4890 0.036 Uiso 1 1 calc R . . . .
C21 C 0.6957(2) 0.7373(2) 0.21148(11) 0.0238(6) Uani 1 1 d . . . . .
C27 C 0.5551(3) 0.6423(2) 0.24770(17) 0.0461(9) Uani 1 1 d . . . . .
H27A H 0.5193 0.6959 0.2597 0.069 Uiso 1 1 calc GR . . . .
H27B H 0.5461 0.5916 0.2725 0.069 Uiso 1 1 calc GR . . . .
H27C H 0.5225 0.6268 0.2092 0.069 Uiso 1 1 calc GR . . . .
C20 C 0.6584(3) 0.7303(2) 0.15424(13) 0.0344(8) Uani 1 1 d . . . . .
H20 H 0.6162 0.6793 0.1403 0.041 Uiso 1 1 calc R . . . .
C15 C 0.8195(3) 0.6166(2) 0.49094(13) 0.0352(8) Uani 1 1 d . . . . .
H15A H 0.7461 0.5918 0.4868 0.053 Uiso 1 1 calc GR . . . .
H15B H 0.8233 0.6727 0.5126 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.8712 0.5729 0.5105 0.053 Uiso 1 1 calc GR . . . .
C26 C 0.7309(3) 0.5746(2) 0.23650(16) 0.0429(9) Uani 1 1 d . . . . .
H26A H 0.6997 0.5547 0.1986 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.7204 0.5276 0.2635 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.8085 0.5861 0.2385 0.064 Uiso 1 1 calc GR . . . .
C3 C 0.8068(2) 0.85160(17) 0.37966(10) 0.0162(5) Uani 1 1 d . . . . .
C1 C 0.8816(2) 0.78315(17) 0.31539(11) 0.0174(5) Uani 1 1 d . . . . .
C11 C 1.1807(3) 0.8775(3) 0.34708(18) 0.0578(12) Uani 1 1 d . . . . .
H11A H 1.2522 0.8590 0.3668 0.087 Uiso 1 1 calc GR . . . .
H11B H 1.1868 0.9353 0.3282 0.087 Uiso 1 1 calc GR . . . .
H11C H 1.1526 0.8316 0.3192 0.087 Uiso 1 1 calc GR . . . .
C30 C 0.4175(3) 0.8762(2) 0.17010(13) 0.0367(8) Uani 1 1 d . . . . .
H30 H 0.4113 0.8883 0.1312 0.044 Uiso 1 1 calc R . . . .
C10 C 1.1028(3) 0.8877(2) 0.38948(14) 0.0349(8) Uani 1 1 d . . . . .
H10 H 1.0320 0.9110 0.3691 0.042 Uiso 1 1 calc R . . . .
C2 C 0.7430(2) 0.86851(17) 0.32890(10) 0.0162(5) Uani 1 1 d . . . . .
C17 C 0.7844(2) 0.8814(2) 0.19280(11) 0.0243(6) Uani 1 1 d . . . . .
C16 C 0.7549(2) 0.81524(19) 0.22856(10) 0.0193(6) Uani 1 1 d . . . . .
C34 C 0.5938(2) 0.99822(19) 0.36768(11) 0.0236(6) Uani 1 1 d . . . . .
C18 C 0.7439(3) 0.8693(2) 0.13600(12) 0.0363(8) Uani 1 1 d . . . . .
H18 H 0.7597 0.9127 0.1097 0.044 Uiso 1 1 calc R . . . .
C32 C 0.3453(3) 0.8091(2) 0.24604(14) 0.0350(8) Uani 1 1 d . . . . .
H32 H 0.2899 0.7755 0.2591 0.042 Uiso 1 1 calc R . . . .
C39 C 0.5006(3) 0.9834(2) 0.39028(12) 0.0310(7) Uani 1 1 d . . . . .
H39 H 0.4533 0.9350 0.3771 0.037 Uiso 1 1 calc R . . . .
C36 C 0.6368(3) 1.1241(3) 0.42917(15) 0.0484(10) Uani 1 1 d . . . . .
H36 H 0.6835 1.1727 0.4428 0.058 Uiso 1 1 calc R . . . .
C5 C 1.0825(2) 0.7981(2) 0.41534(11) 0.0233(6) Uani 1 1 d . . . . .
C19 C 0.6809(3) 0.7950(3) 0.11725(13) 0.0423(9) Uani 1 1 d . . . . .
H19 H 0.6530 0.7888 0.0785 0.051 Uiso 1 1 calc R . . . .
C6 C 1.1682(2) 0.7509(2) 0.44661(12) 0.0269(7) Uani 1 1 d . . . . .
H6 H 1.2397 0.7741 0.4498 0.032 Uiso 1 1 calc R . . . .
C31 C 0.3374(3) 0.8274(2) 0.18993(14) 0.0387(8) Uani 1 1 d . . . . .
H31 H 0.2764 0.8064 0.1644 0.046 Uiso 1 1 calc R . . . .
C29 C 0.5063(2) 0.9074(2) 0.20692(12) 0.0275(7) Uani 1 1 d . . . . .
H29 H 0.5611 0.9411 0.1935 0.033 Uiso 1 1 calc R . . . .
C41 C 0.9689(3) 0.1922(3) 0.39970(16) 0.0475(10) Uani 1 1 d . . . . .
C24 C 0.8229(3) 1.0479(2) 0.18275(15) 0.0457(9) Uani 1 1 d . . . . .
H24A H 0.8276 1.0430 0.1429 0.069 Uiso 1 1 calc GR . . . .
H24B H 0.8696 1.0973 0.1995 0.069 Uiso 1 1 calc GR . . . .
H24C H 0.7478 1.0603 0.1869 0.069 Uiso 1 1 calc GR . . . .
C33 C 0.4340(3) 0.8394(2) 0.28386(13) 0.0299(7) Uani 1 1 d . . . . .
H33 H 0.4397 0.8266 0.3227 0.036 Uiso 1 1 calc R . . . .
C12 C 1.1471(3) 0.9558(3) 0.43495(18) 0.0589(12) Uani 1 1 d . . . . .
H12A H 1.2169 0.9344 0.4552 0.088 Uiso 1 1 calc GR . . . .
H12B H 1.0959 0.9623 0.4611 0.088 Uiso 1 1 calc GR . . . .
H12C H 1.1570 1.0143 0.4177 0.088 Uiso 1 1 calc GR . . . .
C22 C 0.8602(3) 0.9589(2) 0.21243(12) 0.0299(7) Uani 1 1 d . . . . .
H22 H 0.8609 0.9674 0.2534 0.036 Uiso 1 1 calc R . . . .
C40 C 0.4841(4) 0.6191(3) 0.4145(2) 0.0605(12) Uani 1 1 d . . . . .
C23 C 0.9755(3) 0.9364(3) 0.20425(16) 0.0472(9) Uani 1 1 d . . . . .
H23A H 0.9982 0.8794 0.2233 0.071 Uiso 1 1 calc GR . . . .
H23B H 1.0246 0.9848 0.2201 0.071 Uiso 1 1 calc GR . . . .
H23C H 0.9776 0.9304 0.1642 0.071 Uiso 1 1 calc GR . . . .
C35 C 0.6628(3) 1.0688(2) 0.38693(14) 0.0397(8) Uani 1 1 d . . . . .
H35 H 0.7267 1.0792 0.3716 0.048 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C3 1.676(3) . ?
S1 O1 1.420(2) . ?
S1 O2 1.446(2) . ?
S1 O3 1.436(2) . ?
S1 C40 1.816(4) . ?
P1 F1 1.5612(19) . ?
P1 C28 1.779(3) . ?
P1 C2 1.782(3) . ?
P1 C34 1.768(3) . ?
S2 O6 1.423(3) . ?
S2 O4 1.446(3) . ?
S2 O5 1.421(3) . ?
S2 C41 1.818(4) . ?
Cl2 C1 1.651(3) . ?
F4 C40 1.318(5) . ?
F7 C41 1.307(4) . ?
F5 C41 1.273(4) . ?
F2 C40 1.325(5) . ?
F3 C40 1.322(5) . ?
F6 C41 1.354(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C13 1.531(5) . ?
C13 H13 1.0000 . ?
C13 C9 1.511(4) . ?
C13 C15 1.526(4) . ?
N1 C1 1.320(3) . ?
N1 C2 1.410(3) . ?
N1 C16 1.468(3) . ?
N2 C4 1.469(3) . ?
N2 C3 1.380(3) . ?
N2 C1 1.336(3) . ?
C9 C4 1.394(4) . ?
C9 C8 1.395(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.367(5) . ?
C38 C39 1.380(4) . ?
C28 C29 1.401(4) . ?
C28 C33 1.395(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.369(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(4) . ?
C7 C6 1.381(4) . ?
C25 H25 1.0000 . ?
C25 C21 1.517(4) . ?
C25 C27 1.514(4) . ?
C25 C26 1.532(4) . ?
C4 C5 1.399(4) . ?
C8 H8 0.9500 . ?
C21 C20 1.390(4) . ?
C21 C16 1.397(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.374(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C3 C2 1.371(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.539(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(5) . ?
C30 C29 1.382(4) . ?
C10 H10 1.0000 . ?
C10 C5 1.509(4) . ?
C10 C12 1.527(5) . ?
C17 C16 1.398(4) . ?
C17 C18 1.395(4) . ?
C17 C22 1.515(4) . ?
C34 C39 1.388(4) . ?
C34 C35 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.373(5) . ?
C32 C33 1.390(4) . ?
C39 H39 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.392(5) . ?
C5 C6 1.392(4) . ?
C19 H19 0.9500 . ?
C6 H6 0.9500 . ?
C31 H31 0.9500 . ?
C29 H29 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C22 1.537(5) . ?
C33 H33 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.526(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C35 H35 0.9500 . ?

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 114.91(15) . . ?
O1 S1 O3 115.38(14) . . ?
O1 S1 C40 104.6(2) . . ?
O2 S1 C40 103.38(19) . . ?
O3 S1 O2 114.02(14) . . ?
O3 S1 C40 102.35(18) . . ?
F1 P1 C28 103.16(12) . . ?
F1 P1 C2 101.60(11) . . ?
F1 P1 C34 104.78(12) . . ?
C28 P1 C2 116.93(13) . . ?
C34 P1 C28 115.98(14) . . ?
C34 P1 C2 111.96(12) . . ?
O6 S2 O4 113.68(17) . . ?
O6 S2 C41 104.0(2) . . ?
O4 S2 C41 103.64(17) . . ?
O5 S2 O6 115.93(19) . . ?
O5 S2 O4 115.15(17) . . ?
O5 S2 C41 102.05(18) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C14 C13 H13 107.9 . . ?
C9 C13 C14 110.5(3) . . ?
C9 C13 H13 107.9 . . ?
C9 C13 C15 111.3(2) . . ?
C15 C13 C14 111.1(3) . . ?
C15 C13 H13 107.9 . . ?
C1 N1 C2 108.4(2) . . ?
C1 N1 C16 123.5(2) . . ?
C2 N1 C16 127.7(2) . . ?
C3 N2 C4 129.8(2) . . ?
C1 N2 C4 122.2(2) . . ?
C1 N2 C3 108.0(2) . . ?
C4 C9 C13 124.6(2) . . ?
C4 C9 C8 115.5(3) . . ?
C8 C9 C13 119.9(3) . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.7(3) . . ?
C39 C38 H38 119.6 . . ?
C29 C28 P1 117.1(2) . . ?
C33 C28 P1 122.5(2) . . ?
C33 C28 C29 120.2(3) . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.1(3) . . ?
C36 C37 H37 120.0 . . ?
C8 C7 H7 119.7 . . ?
C8 C7 C6 120.5(3) . . ?
C6 C7 H7 119.7 . . ?
C21 C25 H25 108.2 . . ?
C21 C25 C26 110.5(3) . . ?
C27 C25 H25 108.2 . . ?
C27 C25 C21 112.8(3) . . ?
C27 C25 C26 108.7(3) . . ?
C26 C25 H25 108.2 . . ?
C9 C4 N2 117.7(2) . . ?
C9 C4 C5 124.7(2) . . ?
C5 C4 N2 117.3(2) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 C9 122.0(3) . . ?
C7 C8 H8 119.0 . . ?
C20 C21 C25 120.0(3) . . ?
C20 C21 C16 115.4(3) . . ?
C16 C21 C25 124.6(2) . . ?
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 . . ?
C21 C20 H20 119.1 . . ?
C19 C20 C21 121.8(3) . . ?
C19 C20 H20 119.1 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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 . . ?
N2 C3 Cl1 119.84(19) . . ?
C2 C3 Cl1 132.2(2) . . ?
C2 C3 N2 108.0(2) . . ?
N1 C1 Cl2 124.0(2) . . ?
N1 C1 N2 110.0(2) . . ?
N2 C1 Cl2 126.0(2) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(3) . . ?
C11 C10 H10 108.2 . . ?
C5 C10 C11 111.1(3) . . ?
C5 C10 H10 108.2 . . ?
C5 C10 C12 110.4(3) . . ?
C12 C10 C11 110.6(3) . . ?
C12 C10 H10 108.2 . . ?
N1 C2 P1 122.50(18) . . ?
C3 C2 P1 131.7(2) . . ?
C3 C2 N1 105.5(2) . . ?
C16 C17 C22 123.7(2) . . ?
C18 C17 C16 115.5(3) . . ?
C18 C17 C22 120.8(3) . . ?
C21 C16 N1 116.4(2) . . ?
C21 C16 C17 125.4(2) . . ?
C17 C16 N1 118.1(2) . . ?
C39 C34 P1 123.5(2) . . ?
C35 C34 P1 116.0(2) . . ?
C35 C34 C39 120.3(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C38 C39 C34 119.4(3) . . ?
C38 C39 H39 120.3 . . ?
C34 C39 H39 120.3 . . ?
C37 C36 H36 119.7 . . ?
C37 C36 C35 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C4 C5 C10 123.8(2) . . ?
C6 C5 C4 116.2(3) . . ?
C6 C5 C10 119.9(3) . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
F7 C41 S2 113.5(3) . . ?
F7 C41 F6 103.8(3) . . ?
F5 C41 S2 113.7(3) . . ?
F5 C41 F7 109.4(3) . . ?
F5 C41 F6 106.5(4) . . ?
F6 C41 S2 109.2(3) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
C28 C33 H33 120.4 . . ?
C32 C33 C28 119.3(3) . . ?
C32 C33 H33 120.4 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C22 C24 112.3(3) . . ?
C17 C22 H22 107.9 . . ?
C17 C22 C23 110.4(3) . . ?
C24 C22 H22 107.9 . . ?
C23 C22 C24 110.3(3) . . ?
C23 C22 H22 107.9 . . ?
F4 C40 S1 111.6(3) . . ?
F4 C40 F2 107.6(4) . . ?
F4 C40 F3 107.5(4) . . ?
F2 C40 S1 112.1(3) . . ?
F3 C40 S1 110.9(4) . . ?
F3 C40 F2 106.9(4) . . ?
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 . . ?
C34 C35 C36 118.8(3) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C3 C2 P1 4.2(5) . . . . ?
Cl1 C3 C2 N1 178.8(2) . . . . ?
P1 C28 C29 C30 -175.8(2) . . . . ?
P1 C28 C33 C32 175.3(2) . . . . ?
P1 C34 C39 C38 -174.0(2) . . . . ?
P1 C34 C35 C36 174.5(3) . . . . ?
F1 P1 C28 C29 14.5(2) . . . . ?
F1 P1 C28 C33 -161.2(2) . . . . ?
F1 P1 C2 N1 -58.7(2) . . . . ?
F1 P1 C2 C3 115.1(3) . . . . ?
F1 P1 C34 C39 137.1(2) . . . . ?
F1 P1 C34 C35 -37.2(3) . . . . ?
O1 S1 C40 F4 61.7(4) . . . . ?
O1 S1 C40 F2 -59.1(4) . . . . ?
O1 S1 C40 F3 -178.5(3) . . . . ?
O2 S1 C40 F4 -177.7(3) . . . . ?
O2 S1 C40 F2 61.5(4) . . . . ?
O2 S1 C40 F3 -57.9(3) . . . . ?
O3 S1 C40 F4 -59.0(4) . . . . ?
O3 S1 C40 F2 -179.8(3) . . . . ?
O3 S1 C40 F3 60.8(3) . . . . ?
O6 S2 C41 F7 62.4(3) . . . . ?
O6 S2 C41 F5 -63.5(4) . . . . ?
O6 S2 C41 F6 177.7(3) . . . . ?
O4 S2 C41 F7 -178.5(3) . . . . ?
O4 S2 C41 F5 55.6(4) . . . . ?
O4 S2 C41 F6 -63.1(3) . . . . ?
O5 S2 C41 F7 -58.5(4) . . . . ?
O5 S2 C41 F5 175.6(4) . . . . ?
O5 S2 C41 F6 56.8(3) . . . . ?
C14 C13 C9 C4 107.8(3) . . . . ?
C14 C13 C9 C8 -70.6(4) . . . . ?
C13 C9 C4 N2 -7.1(4) . . . . ?
C13 C9 C4 C5 179.2(3) . . . . ?
C13 C9 C8 C7 177.7(3) . . . . ?
N2 C4 C5 C10 11.2(4) . . . . ?
N2 C4 C5 C6 -169.8(2) . . . . ?
N2 C3 C2 P1 -175.9(2) . . . . ?
N2 C3 C2 N1 -1.3(3) . . . . ?
C9 C4 C5 C10 -175.1(3) . . . . ?
C9 C4 C5 C6 4.0(4) . . . . ?
C38 C37 C36 C35 0.1(6) . . . . ?
C28 P1 C2 N1 52.7(3) . . . . ?
C28 P1 C2 C3 -133.5(3) . . . . ?
C28 P1 C34 C39 24.1(3) . . . . ?
C28 P1 C34 C35 -150.2(2) . . . . ?
C37 C38 C39 C34 0.0(5) . . . . ?
C37 C36 C35 C34 -0.1(6) . . . . ?
C25 C21 C20 C19 -176.4(3) . . . . ?
C25 C21 C16 N1 -2.8(4) . . . . ?
C25 C21 C16 C17 173.2(3) . . . . ?
C4 N2 C3 Cl1 2.5(4) . . . . ?
C4 N2 C3 C2 -177.4(2) . . . . ?
C4 N2 C1 Cl2 -0.3(4) . . . . ?
C4 N2 C1 N1 178.4(2) . . . . ?
C4 C9 C8 C7 -0.8(4) . . . . ?
C4 C5 C6 C7 -2.4(4) . . . . ?
C8 C9 C4 N2 171.4(2) . . . . ?
C8 C9 C4 C5 -2.4(4) . . . . ?
C8 C7 C6 C5 -0.5(5) . . . . ?
C21 C20 C19 C18 1.2(6) . . . . ?
C27 C25 C21 C20 -58.8(4) . . . . ?
C27 C25 C21 C16 123.5(3) . . . . ?
C20 C21 C16 N1 179.5(3) . . . . ?
C20 C21 C16 C17 -4.5(4) . . . . ?
C15 C13 C9 C4 -128.3(3) . . . . ?
C15 C13 C9 C8 53.4(4) . . . . ?
C26 C25 C21 C20 63.1(4) . . . . ?
C26 C25 C21 C16 -114.5(3) . . . . ?
C3 N2 C4 C9 81.3(3) . . . . ?
C3 N2 C4 C5 -104.5(3) . . . . ?
C3 N2 C1 Cl2 -178.7(2) . . . . ?
C3 N2 C1 N1 -0.1(3) . . . . ?
C1 N1 C2 P1 176.45(19) . . . . ?
C1 N1 C2 C3 1.2(3) . . . . ?
C1 N1 C16 C21 79.8(3) . . . . ?
C1 N1 C16 C17 -96.5(3) . . . . ?
C1 N2 C4 C9 -96.8(3) . . . . ?
C1 N2 C4 C5 77.5(3) . . . . ?
C1 N2 C3 Cl1 -179.19(19) . . . . ?
C1 N2 C3 C2 0.9(3) . . . . ?
C11 C10 C5 C4 -119.3(3) . . . . ?
C11 C10 C5 C6 61.7(4) . . . . ?
C10 C5 C6 C7 176.7(3) . . . . ?
C2 P1 C28 C29 -96.0(2) . . . . ?
C2 P1 C28 C33 88.2(3) . . . . ?
C2 P1 C34 C39 -113.6(3) . . . . ?
C2 P1 C34 C35 72.1(3) . . . . ?
C2 N1 C1 Cl2 178.0(2) . . . . ?
C2 N1 C1 N2 -0.7(3) . . . . ?
C2 N1 C16 C21 -92.6(3) . . . . ?
C2 N1 C16 C17 91.1(3) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C16 N1 C1 Cl2 4.3(4) . . . . ?
C16 N1 C1 N2 -174.4(2) . . . . ?
C16 N1 C2 P1 -10.2(4) . . . . ?
C16 N1 C2 C3 174.6(2) . . . . ?
C16 C21 C20 C19 1.5(5) . . . . ?
C16 C17 C18 C19 -1.5(5) . . . . ?
C16 C17 C22 C24 -140.0(3) . . . . ?
C16 C17 C22 C23 96.5(3) . . . . ?
C34 P1 C28 C29 128.4(2) . . . . ?
C34 P1 C28 C33 -47.3(3) . . . . ?
C34 P1 C2 N1 -170.1(2) . . . . ?
C34 P1 C2 C3 3.8(3) . . . . ?
C18 C17 C16 N1 -179.6(3) . . . . ?
C18 C17 C16 C21 4.5(4) . . . . ?
C18 C17 C22 C24 43.5(4) . . . . ?
C18 C17 C22 C23 -80.0(4) . . . . ?
C39 C38 C37 C36 -0.1(5) . . . . ?
C39 C34 C35 C36 0.0(5) . . . . ?
C6 C7 C8 C9 2.3(5) . . . . ?
C31 C30 C29 C28 0.2(5) . . . . ?
C31 C32 C33 C28 0.2(5) . . . . ?
C29 C28 C33 C32 -0.3(5) . . . . ?
C29 C30 C31 C32 -0.3(5) . . . . ?
C33 C28 C29 C30 0.0(4) . . . . ?
C33 C32 C31 C30 0.0(5) . . . . ?
C12 C10 C5 C4 117.6(3) . . . . ?
C12 C10 C5 C6 -61.4(4) . . . . ?
C22 C17 C16 N1 3.8(4) . . . . ?
C22 C17 C16 C21 -172.1(3) . . . . ?
C22 C17 C18 C19 175.3(3) . . . . ?
C35 C34 C39 C38 0.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_10OTf
_database_code_depnum_ccdc_archive 'CCDC 1450349'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_added_by_encifer    
;
PROBLEM: Short Inter HL..A  Contact Cl1    ..  O5B     ..       2.71 Ang.
RESPONSE: This is an attractive interaction between the cation and anion.
;
_vrf_PLAT431_added_by_encifer_2  
;
PROBLEM: Short Inter HL..A  Contact Cl1    ..  O5A     ..       2.79 Ang.
RESPONSE: This is an attractive interaction between the cation and anion.
;
_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         'C39 H44 Cl2 N2 P, C F3 O3 S, C6 H4 F2'
_chemical_formula_sum            'C46 H48 Cl2 F5 N2 O3 P S'
_chemical_formula_weight         905.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.2304(11)
_cell_length_b                   18.8946(12)
_cell_length_c                   29.2339(18)
_cell_angle_alpha                90
_cell_angle_beta                 94.813(2)
_cell_angle_gamma                90
_cell_volume                     8933.5(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014) was used for absorption correction. wR2(int) was 0.0756 before and 0.0601 after correction. The Ratio of minimum to maximum transmission is 0.9136. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_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             3776
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            188008
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.807
_diffrn_reflns_theta_min         1.285
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15029
_reflns_number_total             19058
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1164
_refine_ls_number_reflns         19058
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.168
_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)+41.1324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1567
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1B-C79B \\sim F2B-C79B \\sim F3B-C79B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F45) = Uanis(F2B)
Uanis(C79A) = Uanis(C79B)
Uanis(O4A) = Uanis(O4B)
Uanis(O5A) = Uanis(O5B)
Uanis(F39) = Uanis(O6B)
Uanis(F34) = Uanis(F4B)
Uanis(F6B) = Uanis(O6A)
Uanis(C80B) = Uanis(C80A)
Uanis(F27A) = Uanis(F1B)
Uanis(O3A) = Uanis(F3B)
4. Others
 Sof(O4B)=Sof(F1B)=Sof(S2B)=Sof(F6B)=Sof(F5B)=Sof(C80B)=Sof(O5B)=Sof(F4B)=
 Sof(O6B)=Sof(S1B)=Sof(O3B)=Sof(F2B)=Sof(C79B)=Sof(F3B)=1-FVAR(1)
 Sof(S1A)=Sof(S2A)=Sof(F32)=Sof(F34)=Sof(F39)=Sof(F44)=Sof(F45)=Sof(O6A)=
 Sof(O5A)=Sof(O3A)=Sof(C79A)=Sof(C80A)=Sof(O4A)=Sof(F27A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C64(H64), C25(H25), C61(H61), C52(H52), C13(H13), C22(H22), C10(H10), C49(H49)
5.b Aromatic/amide H refined with riding coordinates:
 C75(H75), C89(H89), C83(H83), C90(H90), C74(H74), C84(H84), C69(H69),
 C86(H86), C36(H36), C71(H71), C37(H37), C85(H85), C91(H91), C18(H18), C32(H32),
  C38(H38), C30(H30), C92(H92), C70(H70), C20(H20), C68(H68), C35(H35),
 C29(H29), C39(H39), C19(H19), C33(H33), C57(H57), C72(H72), C59(H59), C58(H58),
  C76(H76), C78(H78), C31(H31), C7(H7), C6(H6), C47(H47), C46(H46), C77(H77),
 C8(H8), C45(H45)
5.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C14(H14A,H14B,H14C), C65(H65A,H65B,H65C), C26(H26A,H26B,
 H26C), C53(H53A,H53B,H53C), C12(H12A,H12B,H12C), C66(H66A,H66B,H66C), C23(H23A,
 H23B,H23C), C27(H27A,H27B,H27C), C11(H11A,H11B,H11C), C24(H24A,H24B,H24C),
 C63(H63A,H63B,H63C), C62(H62A,H62B,H62C), C54(H54A,H54B,H54C), C50(H50A,H50B,
 H50C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cl3 Cl 0.32674(5) 0.42041(5) 0.59195(3) 0.01442(17) Uani 1 1 d . . . . .
Cl1 Cl 0.17072(5) 0.91593(5) 0.41357(3) 0.01455(17) Uani 1 1 d . . . . .
Cl2 Cl 0.49051(5) 0.98307(5) 0.44097(3) 0.01556(18) Uani 1 1 d . . . . .
Cl4 Cl 0.00960(5) 0.49283(5) 0.56131(3) 0.01657(18) Uani 1 1 d . . . . .
P1 P 0.07393(6) 0.51499(5) 0.68812(3) 0.01406(19) Uani 1 1 d . . . . .
P2 P 0.42468(6) 0.99572(5) 0.31437(3) 0.01389(19) Uani 1 1 d . . . . .
S1A S 0.45409(6) 0.65796(6) 0.38451(3) 0.0138(3) Uani 0.866(2) 1 d . . P A 1
S2A S -0.04314(6) 0.89192(6) 0.37528(4) 0.0146(3) Uani 0.866(2) 1 d . . P A 1
F10 F 0.20550(17) 0.84013(15) 0.64658(8) 0.0380(6) Uani 1 1 d . . . . .
F8 F 0.30269(19) 0.35002(17) 0.35003(9) 0.0463(7) Uani 1 1 d . . . . .
F7 F 0.3005(2) 0.26611(16) 0.42313(11) 0.0544(8) Uani 1 1 d . . . . .
F9 F 0.21414(18) 0.75764(14) 0.57255(9) 0.0408(7) Uani 1 1 d . . . . .
O4B O -0.125(3) 0.870(2) 0.3850(18) 0.0296(12) Uani 0.134(2) 1 d . . P A 2
O1 O 0.37574(18) 0.62079(16) 0.38603(11) 0.0300(7) Uani 1 1 d . . . . .
F1B F 0.4352(18) 0.6726(13) 0.2997(8) 0.0327(8) Uani 0.134(2) 1 d . . P A 2
F32 F 0.4987(2) 0.55721(17) 0.32966(12) 0.0283(7) Uani 0.866(2) 1 d . . P A 1
F34 F -0.0625(2) 0.82116(17) 0.29739(11) 0.0349(8) Uani 0.866(2) 1 d . . P A 1
F39 F -0.0521(2) 0.75513(17) 0.35763(11) 0.0318(8) Uani 0.866(2) 1 d . . P A 1
F44 F 0.0558(2) 0.8066(2) 0.33464(14) 0.0361(8) Uani 0.866(2) 1 d . . P A 1
F45 F 0.56148(18) 0.65627(17) 0.32171(10) 0.0286(7) Uani 0.866(2) 1 d . . P A 1
O2 O 0.51750(18) 0.63248(17) 0.41757(9) 0.0283(7) Uani 1 1 d . . . . .
O6A O -0.0126(2) 0.95016(17) 0.34950(12) 0.0225(7) Uani 0.866(2) 1 d . . P A 1
O5A O 0.0060(3) 0.87669(18) 0.41748(15) 0.0183(8) Uani 0.866(2) 1 d . . P A 1
O3A O 0.4485(2) 0.73335(18) 0.37888(12) 0.0225(8) Uani 0.866(2) 1 d . . P A 1
N3 N 0.28968(17) 0.95786(15) 0.36229(10) 0.0118(6) Uani 1 1 d . . . . .
N4 N 0.33055(17) 0.94752(15) 0.43466(10) 0.0110(6) Uani 1 1 d . . . . .
N2 N 0.16796(17) 0.45345(15) 0.56994(9) 0.0110(6) Uani 1 1 d . . . . .
N1 N 0.20899(18) 0.47112(16) 0.64178(10) 0.0121(6) Uani 1 1 d . . . . .
C75 C 0.6743(3) 0.9546(3) 0.32780(15) 0.0322(11) Uani 1 1 d . . . . .
H75 H 0.7237 0.9775 0.3208 0.039 Uiso 1 1 calc R . . . .
C88 C 0.1590(3) 0.8573(2) 0.60737(14) 0.0273(9) Uani 1 1 d . . . . .
C89 C 0.1104(3) 0.9161(3) 0.60606(14) 0.0317(10) Uani 1 1 d . . . . .
H89 H 0.1081 0.9453 0.6324 0.038 Uiso 1 1 calc R . . . .
C82 C 0.3472(3) 0.3696(3) 0.38939(15) 0.0319(10) Uani 1 1 d . . . . .
C87 C 0.1644(3) 0.8146(2) 0.56926(14) 0.0276(9) Uani 1 1 d . . . . .
C83 C 0.3894(3) 0.4329(3) 0.39170(15) 0.0334(11) Uani 1 1 d . . . . .
H83 H 0.3887 0.4633 0.3658 0.040 Uiso 1 1 calc R . . . .
C90 C 0.0640(3) 0.9323(3) 0.56487(15) 0.0317(10) Uani 1 1 d . . . . .
H90 H 0.0287 0.9725 0.5631 0.038 Uiso 1 1 calc R . . . .
C1 C 0.2321(2) 0.44902(18) 0.60180(12) 0.0119(7) Uani 1 1 d . . . . .
C74 C 0.5984(2) 0.9905(2) 0.32087(13) 0.0221(8) Uani 1 1 d . . . . .
H74 H 0.5967 1.0378 0.3099 0.027 Uiso 1 1 calc R . . . .
C40 C 0.2663(2) 0.94090(18) 0.40312(11) 0.0109(7) Uani 1 1 d . . . . .
C3 C 0.1015(2) 0.47984(18) 0.59161(11) 0.0111(7) Uani 1 1 d . . . . .
C51 C 0.3443(3) 0.8152(2) 0.26709(16) 0.0324(10) Uani 1 1 d . . . . .
H51A H 0.3089 0.7988 0.2404 0.049 Uiso 1 1 calc GR . . . .
H51B H 0.3847 0.7784 0.2765 0.049 Uiso 1 1 calc GR . . . .
H51C H 0.3734 0.8583 0.2590 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.3857(3) 0.6052(2) 0.63581(16) 0.0348(11) Uani 1 1 d . . . . .
H14A H 0.4332 0.6144 0.6580 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.3793 0.6444 0.6139 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.3949 0.5611 0.6193 0.052 Uiso 1 1 calc GR . . . .
C17 C 0.1415(2) 0.37131(18) 0.50585(13) 0.0153(7) Uani 1 1 d . . . . .
C56 C 0.3595(2) 0.87474(18) 0.50303(12) 0.0137(7) Uani 1 1 d . . . . .
C84 C 0.4330(3) 0.4510(3) 0.43312(17) 0.0399(12) Uani 1 1 d . . . . .
H84 H 0.4640 0.4937 0.4356 0.048 Uiso 1 1 calc R . . . .
C64 C 0.2666(2) 1.06269(19) 0.48689(13) 0.0188(8) Uani 1 1 d . . . . .
H64 H 0.2656 1.0573 0.4528 0.023 Uiso 1 1 calc R . . . .
C69 C 0.4674(3) 1.2028(2) 0.35750(15) 0.0327(10) Uani 1 1 d . . . . .
H69 H 0.4784 1.2286 0.3852 0.039 Uiso 1 1 calc R . . . .
C86 C 0.3873(3) 0.3441(3) 0.46839(16) 0.0410(13) Uani 1 1 d . . . . .
H86 H 0.3861 0.3141 0.4944 0.049 Uiso 1 1 calc R . . . .
C36 C -0.1773(3) 0.4883(2) 0.67764(14) 0.0277(9) Uani 1 1 d . . . . .
H36 H -0.2241 0.5145 0.6855 0.033 Uiso 1 1 calc R . . . .
C25 C 0.2268(2) 0.56266(19) 0.51192(13) 0.0181(8) Uani 1 1 d . . . . .
H25 H 0.2238 0.5623 0.5459 0.022 Uiso 1 1 calc R . . . .
C2 C 0.1252(2) 0.49094(19) 0.63687(12) 0.0134(7) Uani 1 1 d . . . . .
C71 C 0.4432(3) 1.2008(2) 0.27551(14) 0.0250(9) Uani 1 1 d . . . . .
H71 H 0.4388 1.2248 0.2469 0.030 Uiso 1 1 calc R . . . .
C67 C 0.4408(2) 1.0913(2) 0.31832(12) 0.0160(7) Uani 1 1 d . . . . .
C37 C -0.1868(3) 0.4202(3) 0.66097(14) 0.0298(10) Uani 1 1 d . . . . .
H37 H -0.2405 0.4000 0.6565 0.036 Uiso 1 1 calc R . . . .
C85 C 0.4311(3) 0.4065(3) 0.47071(16) 0.0427(13) Uani 1 1 d . . . . .
H85 H 0.4607 0.4195 0.4988 0.051 Uiso 1 1 calc R . . . .
C91 C 0.0696(3) 0.8897(3) 0.52675(14) 0.0336(11) Uani 1 1 d . . . . .
H91 H 0.0383 0.9013 0.4988 0.040 Uiso 1 1 calc R . . . .
C18 C 0.1424(2) 0.3592(2) 0.45901(13) 0.0213(8) Uani 1 1 d . . . . .
H18 H 0.1236 0.3151 0.4466 0.026 Uiso 1 1 calc R . . . .
C55 C 0.3289(2) 0.93820(18) 0.48387(11) 0.0118(7) Uani 1 1 d . . . . .
C61 C 0.3869(2) 0.81405(19) 0.47376(13) 0.0174(8) Uani 1 1 d . . . . .
H61 H 0.4075 0.8345 0.4453 0.021 Uiso 1 1 calc R . . . .
C32 C 0.0309(3) 0.7189(2) 0.64111(15) 0.0300(10) Uani 1 1 d . . . . .
H32 H 0.0197 0.7434 0.6129 0.036 Uiso 1 1 calc R . . . .
C38 C -0.1183(3) 0.3809(2) 0.65070(13) 0.0269(9) Uani 1 1 d . . . . .
H38 H -0.1251 0.3341 0.6392 0.032 Uiso 1 1 calc R . . . .
C73 C 0.5262(2) 0.9565(2) 0.33016(12) 0.0169(8) Uani 1 1 d . . . . .
C5 C 0.2649(2) 0.4148(2) 0.71289(12) 0.0180(8) Uani 1 1 d . . . . .
C28 C 0.0602(2) 0.6106(2) 0.68246(12) 0.0149(7) Uani 1 1 d . . . . .
C16 C 0.1698(2) 0.43766(18) 0.52139(11) 0.0111(7) Uani 1 1 d . . . . .
C41 C 0.3738(2) 0.97676(18) 0.36642(11) 0.0117(7) Uani 1 1 d . . . . .
C30 C 0.0523(2) 0.7210(2) 0.72347(14) 0.0252(9) Uani 1 1 d . . . . .
H30 H 0.0549 0.7463 0.7516 0.030 Uiso 1 1 calc R . . . .
C92 C 0.1198(3) 0.8310(2) 0.52852(15) 0.0297(10) Uani 1 1 d . . . . .
H92 H 0.1235 0.8022 0.5021 0.036 Uiso 1 1 calc R . . . .
C21 C 0.1988(2) 0.49079(19) 0.49355(12) 0.0144(7) Uani 1 1 d . . . . .
C81 C 0.3455(3) 0.3266(3) 0.42731(16) 0.0347(11) Uani 1 1 d . . . . .
C65 C 0.1784(3) 1.0791(2) 0.49854(15) 0.0275(9) Uani 1 1 d . . . . .
H65A H 0.1427 1.0385 0.4904 0.041 Uiso 1 1 calc GR . . . .
H65B H 0.1578 1.1208 0.4812 0.041 Uiso 1 1 calc GR . . . .
H65C H 0.1784 1.0886 0.5315 0.041 Uiso 1 1 calc GR . . . .
C70 C 0.4600(3) 1.2382(2) 0.31569(16) 0.0285(10) Uani 1 1 d . . . . .
H70 H 0.4665 1.2881 0.3148 0.034 Uiso 1 1 calc R . . . .
C20 C 0.1985(2) 0.4748(2) 0.44699(12) 0.0174(8) Uani 1 1 d . . . . .
H20 H 0.2181 0.5089 0.4266 0.021 Uiso 1 1 calc R . . . .
C68 C 0.4588(3) 1.1297(2) 0.35883(14) 0.0266(9) Uani 1 1 d . . . . .
H68 H 0.4651 1.1056 0.3874 0.032 Uiso 1 1 calc R . . . .
C35 C -0.0993(2) 0.5185(2) 0.68291(13) 0.0217(8) Uani 1 1 d . . . . .
H35 H -0.0929 0.5658 0.6936 0.026 Uiso 1 1 calc R . . . .
C26 C 0.3164(3) 0.5777(2) 0.50236(15) 0.0275(9) Uani 1 1 d . . . . .
H26A H 0.3519 0.5390 0.5146 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.3345 0.6222 0.5172 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.3201 0.5816 0.4692 0.041 Uiso 1 1 calc GR . . . .
C43 C 0.2351(2) 0.95522(19) 0.32005(12) 0.0139(7) Uani 1 1 d . . . . .
C29 C 0.0652(2) 0.6484(2) 0.72338(13) 0.0198(8) Uani 1 1 d . . . . .
H29 H 0.0777 0.6242 0.7516 0.024 Uiso 1 1 calc R . . . .
C42 C 0.3978(2) 0.97008(18) 0.41169(11) 0.0107(7) Uani 1 1 d . . . . .
C53 C 0.1162(3) 1.0943(2) 0.36374(16) 0.0349(11) Uani 1 1 d . . . . .
H53A H 0.0671 1.0993 0.3421 0.052 Uiso 1 1 calc GR . . . .
H53B H 0.1236 1.1374 0.3823 0.052 Uiso 1 1 calc GR . . . .
H53C H 0.1091 1.0537 0.3839 0.052 Uiso 1 1 calc GR . . . .
C34 C -0.0297(2) 0.4798(2) 0.67255(12) 0.0165(7) Uani 1 1 d . . . . .
C60 C 0.2975(2) 0.99359(19) 0.50862(12) 0.0146(7) Uani 1 1 d . . . . .
C12 C 0.1546(3) 0.3397(2) 0.74373(15) 0.0300(10) Uani 1 1 d . . . . .
H12A H 0.1902 0.3319 0.7720 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.1192 0.2981 0.7374 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.1199 0.3814 0.7474 0.045 Uiso 1 1 calc GR . . . .
C39 C -0.0396(2) 0.4103(2) 0.65725(12) 0.0208(8) Uani 1 1 d . . . . .
H39 H 0.0074 0.3830 0.6513 0.025 Uiso 1 1 calc R . . . .
C19 C 0.1702(2) 0.4101(2) 0.43015(13) 0.0216(8) Uani 1 1 d . . . . .
H19 H 0.1698 0.4006 0.3982 0.026 Uiso 1 1 calc R . . . .
C33 C 0.0426(3) 0.6463(2) 0.64102(13) 0.0231(8) Uani 1 1 d . . . . .
H33 H 0.0386 0.6209 0.6129 0.028 Uiso 1 1 calc R . . . .
C44 C 0.2336(2) 0.8928(2) 0.29474(12) 0.0182(8) Uani 1 1 d . . . . .
C57 C 0.3591(2) 0.8685(2) 0.55058(13) 0.0185(8) Uani 1 1 d . . . . .
H57 H 0.3799 0.8267 0.5655 0.022 Uiso 1 1 calc R . . . .
C4 C 0.2637(2) 0.4737(2) 0.68403(11) 0.0152(7) Uani 1 1 d . . . . .
C72 C 0.4327(2) 1.1280(2) 0.27707(13) 0.0207(8) Uani 1 1 d . . . . .
H72 H 0.4198 1.1027 0.2493 0.025 Uiso 1 1 calc R . . . .
C59 C 0.2980(2) 0.9834(2) 0.55601(12) 0.0182(8) Uani 1 1 d . . . . .
H59 H 0.2767 1.0194 0.5744 0.022 Uiso 1 1 calc R . . . .
C52 C 0.1926(2) 1.0827(2) 0.33708(14) 0.0226(8) Uani 1 1 d . . . . .
H52 H 0.2416 1.0782 0.3600 0.027 Uiso 1 1 calc R . . . .
C58 C 0.3288(2) 0.9226(2) 0.57627(13) 0.0214(8) Uani 1 1 d . . . . .
H58 H 0.3293 0.9174 0.6086 0.026 Uiso 1 1 calc R . . . .
C9 C 0.3117(2) 0.5344(2) 0.69243(12) 0.0184(8) Uani 1 1 d . . . . .
C66 C 0.3266(3) 1.1222(2) 0.50126(17) 0.0316(10) Uani 1 1 d . . . . .
H66A H 0.3094 1.1656 0.4848 0.047 Uiso 1 1 calc GR . . . .
H66B H 0.3824 1.1091 0.4939 0.047 Uiso 1 1 calc GR . . . .
H66C H 0.3266 1.1302 0.5344 0.047 Uiso 1 1 calc GR . . . .
C13 C 0.3070(3) 0.5984(2) 0.66129(14) 0.0238(9) Uani 1 1 d . . . . .
H13 H 0.2593 0.5914 0.6378 0.029 Uiso 1 1 calc R . . . .
C23 C 0.1875(3) 0.2654(2) 0.55284(17) 0.0306(10) Uani 1 1 d . . . . .
H23A H 0.2077 0.2435 0.5255 0.046 Uiso 1 1 calc GR . . . .
H23B H 0.1695 0.2285 0.5733 0.046 Uiso 1 1 calc GR . . . .
H23C H 0.2321 0.2931 0.5689 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.1146(2) 0.31423(19) 0.53843(14) 0.0212(8) Uani 1 1 d . . . . .
H22 H 0.0970 0.3380 0.5666 0.025 Uiso 1 1 calc R . . . .
C10 C 0.2081(2) 0.3515(2) 0.70368(13) 0.0194(8) Uani 1 1 d . . . . .
H10 H 0.1704 0.3623 0.6758 0.023 Uiso 1 1 calc R . . . .
C27 C 0.1682(3) 0.6199(2) 0.49169(19) 0.0359(11) Uani 1 1 d . . . . .
H27A H 0.1732 0.6236 0.4586 0.054 Uiso 1 1 calc GR . . . .
H27B H 0.1826 0.6654 0.5064 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.1112 0.6074 0.4971 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.2562(3) 0.2845(2) 0.69394(18) 0.0339(11) Uani 1 1 d . . . . .
H11A H 0.2859 0.2916 0.6665 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.2177 0.2448 0.6889 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.2959 0.2740 0.7202 0.051 Uiso 1 1 calc GR . . . .
C76 C 0.6777(3) 0.8866(3) 0.34465(15) 0.0310(10) Uani 1 1 d . . . . .
H76 H 0.7295 0.8633 0.3500 0.037 Uiso 1 1 calc R . . . .
C24 C 0.0419(3) 0.2707(2) 0.51721(19) 0.0382(12) Uani 1 1 d . . . . .
H24A H -0.0025 0.3026 0.5053 0.057 Uiso 1 1 calc GR . . . .
H24B H 0.0215 0.2397 0.5406 0.057 Uiso 1 1 calc GR . . . .
H24C H 0.0600 0.2419 0.4920 0.057 Uiso 1 1 calc GR . . . .
C63 C 0.4563(3) 0.7699(2) 0.49805(16) 0.0303(10) Uani 1 1 d . . . . .
H63A H 0.5007 0.8012 0.5105 0.045 Uiso 1 1 calc GR . . . .
H63B H 0.4780 0.7370 0.4761 0.045 Uiso 1 1 calc GR . . . .
H63C H 0.4346 0.7430 0.5231 0.045 Uiso 1 1 calc GR . . . .
C48 C 0.1862(2) 1.0144(2) 0.30927(13) 0.0186(8) Uani 1 1 d . . . . .
C62 C 0.3121(3) 0.7671(2) 0.45962(15) 0.0252(9) Uani 1 1 d . . . . .
H62A H 0.2903 0.7472 0.4871 0.038 Uiso 1 1 calc GR . . . .
H62B H 0.3290 0.7286 0.4400 0.038 Uiso 1 1 calc GR . . . .
H62C H 0.2692 0.7955 0.4427 0.038 Uiso 1 1 calc GR . . . .
C49 C 0.2912(2) 0.8311(2) 0.30660(13) 0.0193(8) Uani 1 1 d . . . . .
H49 H 0.3293 0.8455 0.3337 0.023 Uiso 1 1 calc R . . . .
C78 C 0.5304(2) 0.8863(2) 0.34622(13) 0.0211(8) Uani 1 1 d . . . . .
H78 H 0.4812 0.8619 0.3519 0.025 Uiso 1 1 calc R . . . .
C54 C 0.2072(3) 1.1463(2) 0.30684(16) 0.0311(10) Uani 1 1 d . . . . .
H54A H 0.1595 1.1526 0.2843 0.047 Uiso 1 1 calc GR . . . .
H54B H 0.2570 1.1384 0.2908 0.047 Uiso 1 1 calc GR . . . .
H54C H 0.2145 1.1888 0.3260 0.047 Uiso 1 1 calc GR . . . .
C31 C 0.0355(3) 0.7564(2) 0.68227(15) 0.0279(9) Uani 1 1 d . . . . .
H31 H 0.0271 0.8061 0.6821 0.033 Uiso 1 1 calc R . . . .
C50 C 0.2449(3) 0.7651(2) 0.32022(17) 0.0322(10) Uani 1 1 d . . . . .
H50A H 0.2098 0.7477 0.2937 0.048 Uiso 1 1 calc GR . . . .
H50B H 0.2104 0.7768 0.3451 0.048 Uiso 1 1 calc GR . . . .
H50C H 0.2847 0.7283 0.3306 0.048 Uiso 1 1 calc GR . . . .
C79A C 0.4887(3) 0.6276(2) 0.33001(15) 0.0188(9) Uani 0.866(2) 1 d . . P A 1
C7 C 0.3712(2) 0.4760(2) 0.76088(13) 0.0272(9) Uani 1 1 d . . . . .
H7 H 0.4094 0.4763 0.7874 0.033 Uiso 1 1 calc R . . . .
C15 C 0.2916(3) 0.6663(2) 0.68713(17) 0.0346(11) Uani 1 1 d . . . . .
H15A H 0.3386 0.6756 0.7096 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.2411 0.6614 0.7030 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.2853 0.7058 0.6654 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.3213(2) 0.4177(2) 0.75177(13) 0.0241(9) Uani 1 1 d . . . . .
H6 H 0.3252 0.3787 0.7724 0.029 Uiso 1 1 calc R . . . .
C47 C 0.1290(3) 1.0084(2) 0.27114(14) 0.0256(9) Uani 1 1 d . . . . .
H47 H 0.0937 1.0470 0.2624 0.031 Uiso 1 1 calc R . . . .
C46 C 0.1237(3) 0.9459(2) 0.24591(14) 0.0290(10) Uani 1 1 d . . . . .
H46 H 0.0835 0.9419 0.2205 0.035 Uiso 1 1 calc R . . . .
C77 C 0.6062(3) 0.8527(2) 0.35372(14) 0.0259(9) Uani 1 1 d . . . . .
H77 H 0.6086 0.8056 0.3653 0.031 Uiso 1 1 calc R . . . .
C8 C 0.3665(2) 0.5337(2) 0.73203(13) 0.0244(9) Uani 1 1 d . . . . .
H8 H 0.4009 0.5735 0.7391 0.029 Uiso 1 1 calc R . . . .
C45 C 0.1756(3) 0.8896(2) 0.25698(13) 0.0255(9) Uani 1 1 d . . . . .
H45 H 0.1717 0.8482 0.2386 0.031 Uiso 1 1 calc R . . . .
C80A C -0.0243(3) 0.8154(2) 0.33991(15) 0.0198(9) Uani 0.866(2) 1 d . . P A 1
S2B S -0.0465(4) 0.8346(4) 0.3828(3) 0.0216(19) Uani 0.134(2) 1 d . . P A 2
F6B F -0.0001(13) 0.9375(10) 0.3288(7) 0.0225(7) Uani 0.134(2) 1 d . . P A 2
F5B F 0.0611(18) 0.8401(16) 0.3198(12) 0.058(9) Uani 0.134(2) 1 d . . P A 2
C80B C -0.0090(18) 0.8685(16) 0.3298(10) 0.0198(9) Uani 0.134(2) 1 d . . P A 2
O5B O 0.020(2) 0.8548(16) 0.4154(12) 0.0183(8) Uani 0.134(2) 1 d . . P A 2
F4B F -0.0656(19) 0.8518(12) 0.2943(9) 0.0349(8) Uani 0.134(2) 1 d . . P A 2
O6B O -0.051(2) 0.7624(16) 0.3773(10) 0.0318(8) Uani 0.134(2) 1 d . . P A 2
O4A O -0.1303(4) 0.8904(2) 0.3782(2) 0.0296(12) Uani 0.866(2) 1 d . . P A 1
S1B S 0.4565(5) 0.6049(5) 0.3777(3) 0.028(2) Uani 0.134(2) 1 d . . P A 2
O3B O 0.4843(19) 0.5457(17) 0.3533(11) 0.042(7) Uani 0.134(2) 1 d . . P A 2
F2B F 0.5551(12) 0.6865(12) 0.3340(7) 0.0286(7) Uani 0.134(2) 1 d . . P A 2
C79B C 0.4752(12) 0.6835(13) 0.3402(8) 0.0188(9) Uani 0.134(2) 1 d . . P A 2
F3B F 0.4507(15) 0.7419(11) 0.3597(7) 0.0225(8) Uani 0.134(2) 1 d . . P A 2
F27A F 0.4352(2) 0.64420(17) 0.29461(11) 0.0327(8) Uani 0.866(2) 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl3 C1 1.675(3) . ?
Cl1 C40 1.674(3) . ?
Cl2 C42 1.685(3) . ?
Cl4 C3 1.688(3) . ?
P1 C2 1.831(4) . ?
P1 C28 1.827(4) . ?
P1 C34 1.830(4) . ?
P2 C67 1.827(4) . ?
P2 C73 1.830(4) . ?
P2 C41 1.827(3) . ?
S1A O1 1.457(3) . ?
S1A O2 1.435(3) . ?
S1A O3A 1.436(4) . ?
S1A C79A 1.825(4) . ?
S2A O6A 1.445(3) . ?
S2A O5A 1.441(4) . ?
S2A C80A 1.818(5) . ?
S2A O4A 1.425(6) . ?
F10 C88 1.357(5) . ?
F8 C82 1.357(5) . ?
F7 C81 1.357(6) . ?
F9 C87 1.344(5) . ?
O4B S2B 1.45(5) . ?
O1 S1B 1.386(8) . ?
F1B C79B 1.32(2) . ?
F32 C79A 1.341(5) . ?
F34 C80A 1.346(5) . ?
F39 C80A 1.345(5) . ?
F44 C80A 1.332(6) . ?
F45 C79A 1.340(5) . ?
O2 S1B 1.556(9) . ?
N3 C40 1.322(4) . ?
N3 C41 1.406(4) . ?
N3 C43 1.459(4) . ?
N4 C40 1.339(4) . ?
N4 C55 1.452(4) . ?
N4 C42 1.395(4) . ?
N2 C1 1.340(4) . ?
N2 C3 1.388(4) . ?
N2 C16 1.453(4) . ?
N1 C1 1.325(4) . ?
N1 C2 1.407(4) . ?
N1 C4 1.461(4) . ?
C75 H75 0.9500 . ?
C75 C74 1.405(6) . ?
C75 C76 1.375(7) . ?
C88 C89 1.362(7) . ?
C88 C87 1.384(6) . ?
C89 H89 0.9500 . ?
C89 C90 1.400(6) . ?
C82 C83 1.377(7) . ?
C82 C81 1.376(6) . ?
C87 C92 1.376(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.393(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.383(6) . ?
C74 H74 0.9500 . ?
C74 C73 1.383(5) . ?
C3 C2 1.363(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C49 1.528(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C13 1.538(6) . ?
C17 C18 1.390(5) . ?
C17 C16 1.398(5) . ?
C17 C22 1.526(5) . ?
C56 C55 1.397(5) . ?
C56 C61 1.519(5) . ?
C56 C57 1.396(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.386(7) . ?
C64 H64 1.0000 . ?
C64 C65 1.530(5) . ?
C64 C60 1.519(5) . ?
C64 C66 1.523(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.390(6) . ?
C69 C68 1.389(6) . ?
C86 H86 0.9500 . ?
C86 C85 1.376(8) . ?
C86 C81 1.369(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(7) . ?
C36 C35 1.385(6) . ?
C25 H25 1.0000 . ?
C25 C21 1.516(5) . ?
C25 C26 1.529(5) . ?
C25 C27 1.526(6) . ?
C71 H71 0.9500 . ?
C71 C70 1.378(6) . ?
C71 C72 1.388(6) . ?
C67 C68 1.399(5) . ?
C67 C72 1.388(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(6) . ?
C85 H85 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.375(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(6) . ?
C55 C60 1.393(5) . ?
C61 H61 1.0000 . ?
C61 C63 1.529(5) . ?
C61 C62 1.531(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(6) . ?
C32 C31 1.392(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(6) . ?
C73 C78 1.406(6) . ?
C5 C4 1.396(5) . ?
C5 C10 1.520(5) . ?
C5 C6 1.399(5) . ?
C28 C29 1.389(5) . ?
C28 C33 1.395(5) . ?
C16 C21 1.398(5) . ?
C41 C42 1.354(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.389(6) . ?
C30 C31 1.384(6) . ?
C92 H92 0.9500 . ?
C21 C20 1.394(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C70 H70 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.382(6) . ?
C68 H68 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.399(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C43 C44 1.392(5) . ?
C43 C48 1.392(5) . ?
C29 H29 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C52 1.535(6) . ?
C34 C39 1.392(6) . ?
C60 C59 1.398(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.532(5) . ?
C39 H39 0.9500 . ?
C19 H19 0.9500 . ?
C33 H33 0.9500 . ?
C44 C49 1.516(5) . ?
C44 C45 1.390(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.383(6) . ?
C4 C9 1.396(5) . ?
C72 H72 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.368(6) . ?
C52 H52 1.0000 . ?
C52 C48 1.523(6) . ?
C52 C54 1.522(6) . ?
C58 H58 0.9500 . ?
C9 C13 1.513(5) . ?
C9 C8 1.400(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C15 1.520(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C22 1.531(6) . ?
C22 H22 1.0000 . ?
C22 C24 1.527(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.527(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C76 H76 0.9500 . ?
C76 C77 1.372(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C48 C47 1.394(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.527(6) . ?
C78 H78 0.9500 . ?
C78 C77 1.385(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C31 H31 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C79A F27A 1.331(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.380(6) . ?
C7 C8 1.376(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C6 H6 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.392(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.377(6) . ?
C77 H77 0.9500 . ?
C8 H8 0.9500 . ?
C45 H45 0.9500 . ?
S2B C80B 1.83(3) . ?
S2B O5B 1.43(4) . ?
S2B O6B 1.37(3) . ?
F6B C80B 1.31(4) . ?
F5B C80B 1.31(4) . ?
C80B F4B 1.36(4) . ?
S1B O3B 1.42(3) . ?
S1B C79B 1.89(3) . ?
F2B C79B 1.33(2) . ?
C79B F3B 1.32(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 P1 C2 103.41(16) . . ?
C28 P1 C34 103.52(17) . . ?
C34 P1 C2 100.22(16) . . ?
C67 P2 C73 105.30(17) . . ?
C67 P2 C41 102.32(16) . . ?
C41 P2 C73 99.84(16) . . ?
O1 S1A C79A 102.0(2) . . ?
O2 S1A O1 113.36(19) . . ?
O2 S1A O3A 116.4(2) . . ?
O2 S1A C79A 103.10(18) . . ?
O3A S1A O1 115.8(2) . . ?
O3A S1A C79A 103.4(2) . . ?
O6A S2A C80A 103.1(2) . . ?
O5A S2A O6A 114.2(2) . . ?
O5A S2A C80A 102.8(2) . . ?
O4A S2A O6A 115.7(2) . . ?
O4A S2A O5A 115.2(3) . . ?
O4A S2A C80A 103.5(3) . . ?
C40 N3 C41 109.5(3) . . ?
C40 N3 C43 123.7(3) . . ?
C41 N3 C43 126.7(3) . . ?
C40 N4 C55 126.4(3) . . ?
C40 N4 C42 107.0(3) . . ?
C42 N4 C55 126.4(3) . . ?
C1 N2 C3 107.1(3) . . ?
C1 N2 C16 126.0(3) . . ?
C3 N2 C16 126.8(3) . . ?
C1 N1 C2 109.7(3) . . ?
C1 N1 C4 124.0(3) . . ?
C2 N1 C4 126.3(3) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C76 C75 C74 120.7(4) . . ?
F10 C88 C89 119.9(4) . . ?
F10 C88 C87 118.2(4) . . ?
C89 C88 C87 121.9(4) . . ?
C88 C89 H89 120.9 . . ?
C88 C89 C90 118.1(4) . . ?
C90 C89 H89 120.9 . . ?
F8 C82 C83 120.4(4) . . ?
F8 C82 C81 118.5(5) . . ?
C81 C82 C83 121.1(4) . . ?
F9 C87 C88 119.1(4) . . ?
F9 C87 C92 120.7(4) . . ?
C92 C87 C88 120.1(4) . . ?
C82 C83 H83 121.0 . . ?
C82 C83 C84 118.1(4) . . ?
C84 C83 H83 121.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 119.9(4) . . ?
C91 C90 H90 120.0 . . ?
N2 C1 Cl3 124.8(3) . . ?
N1 C1 Cl3 125.8(3) . . ?
N1 C1 N2 109.4(3) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 C75 119.6(4) . . ?
C73 C74 H74 120.2 . . ?
N3 C40 Cl1 125.0(3) . . ?
N3 C40 N4 109.4(3) . . ?
N4 C40 Cl1 125.5(3) . . ?
N2 C3 Cl4 119.9(2) . . ?
C2 C3 Cl4 130.7(3) . . ?
C2 C3 N2 109.4(3) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C18 C17 C16 115.9(3) . . ?
C18 C17 C22 121.7(3) . . ?
C16 C17 C22 122.3(3) . . ?
C55 C56 C61 122.2(3) . . ?
C57 C56 C55 116.1(3) . . ?
C57 C56 C61 121.6(3) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 C83 119.7(5) . . ?
C85 C84 H84 120.1 . . ?
C65 C64 H64 107.8 . . ?
C60 C64 H64 107.8 . . ?
C60 C64 C65 111.3(3) . . ?
C60 C64 C66 109.8(3) . . ?
C66 C64 H64 107.8 . . ?
C66 C64 C65 112.1(3) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.1(4) . . ?
C85 C86 H86 121.2 . . ?
C81 C86 H86 121.2 . . ?
C81 C86 C85 117.7(5) . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C21 C25 H25 108.0 . . ?
C21 C25 C26 111.3(3) . . ?
C21 C25 C27 109.8(3) . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C27 C25 C26 111.6(3) . . ?
N1 C2 P1 119.0(2) . . ?
C3 C2 P1 136.3(3) . . ?
C3 C2 N1 104.4(3) . . ?
C70 C71 H71 120.1 . . ?
C70 C71 C72 119.8(4) . . ?
C72 C71 H71 120.1 . . ?
C68 C67 P2 125.8(3) . . ?
C72 C67 P2 115.9(3) . . ?
C72 C67 C68 118.3(4) . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C84 C85 H85 119.1 . . ?
C86 C85 C84 121.8(5) . . ?
C86 C85 H85 119.1 . . ?
C90 C91 H91 119.4 . . ?
C92 C91 C90 121.2(4) . . ?
C92 C91 H91 119.4 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.4 . . ?
C56 C55 N4 117.8(3) . . ?
C60 C55 N4 117.5(3) . . ?
C60 C55 C56 124.7(3) . . ?
C56 C61 H61 108.2 . . ?
C56 C61 C63 112.9(3) . . ?
C56 C61 C62 109.1(3) . . ?
C63 C61 H61 108.2 . . ?
C63 C61 C62 110.2(3) . . ?
C62 C61 H61 108.2 . . ?
C33 C32 H32 119.8 . . ?
C33 C32 C31 120.5(4) . . ?
C31 C32 H32 119.8 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(4) . . ?
C39 C38 H38 120.0 . . ?
C74 C73 P2 121.5(3) . . ?
C74 C73 C78 119.0(4) . . ?
C78 C73 P2 119.0(3) . . ?
C4 C5 C10 122.9(3) . . ?
C4 C5 C6 115.7(4) . . ?
C6 C5 C10 121.4(3) . . ?
C29 C28 P1 115.6(3) . . ?
C29 C28 C33 119.5(4) . . ?
C33 C28 P1 124.9(3) . . ?
C17 C16 N2 117.9(3) . . ?
C17 C16 C21 124.9(3) . . ?
C21 C16 N2 117.2(3) . . ?
N3 C41 P2 118.8(2) . . ?
C42 C41 P2 136.0(3) . . ?
C42 C41 N3 105.0(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C31 C30 C29 119.6(4) . . ?
C87 C92 H92 120.6 . . ?
C91 C92 C87 118.7(4) . . ?
C91 C92 H92 120.6 . . ?
C16 C21 C25 122.8(3) . . ?
C20 C21 C25 121.1(3) . . ?
C20 C21 C16 116.1(3) . . ?
F7 C81 C82 118.1(4) . . ?
F7 C81 C86 120.3(4) . . ?
C86 C81 C82 121.5(5) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 119.9(4) . . ?
C71 C70 H70 120.0 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.9(4) . . ?
C19 C20 H20 119.6 . . ?
C69 C68 C67 120.5(4) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.5(4) . . ?
C34 C35 H35 119.7 . . ?
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 . . ?
C44 C43 N3 117.5(3) . . ?
C44 C43 C48 125.2(3) . . ?
C48 C43 N3 117.3(3) . . ?
C28 C29 C30 120.7(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
N4 C42 Cl2 120.1(2) . . ?
C41 C42 Cl2 130.9(3) . . ?
C41 C42 N4 109.0(3) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
C35 C34 P1 119.9(3) . . ?
C39 C34 P1 120.1(3) . . ?
C39 C34 C35 119.2(4) . . ?
C55 C60 C64 123.4(3) . . ?
C55 C60 C59 116.1(3) . . ?
C59 C60 C64 120.4(3) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C38 C39 C34 120.1(4) . . ?
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
C18 C19 C20 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C32 C33 C28 119.7(4) . . ?
C32 C33 H33 120.2 . . ?
C28 C33 H33 120.2 . . ?
C43 C44 C49 123.2(3) . . ?
C45 C44 C43 116.0(4) . . ?
C45 C44 C49 120.8(4) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.7(3) . . ?
C58 C57 H57 119.7 . . ?
C5 C4 N1 117.5(3) . . ?
C9 C4 N1 117.8(3) . . ?
C9 C4 C5 124.7(3) . . ?
C71 C72 H72 119.3 . . ?
C67 C72 C71 121.4(4) . . ?
C67 C72 H72 119.3 . . ?
C60 C59 H59 119.5 . . ?
C58 C59 C60 121.0(4) . . ?
C58 C59 H59 119.5 . . ?
C53 C52 H52 107.6 . . ?
C48 C52 C53 111.7(3) . . ?
C48 C52 H52 107.6 . . ?
C54 C52 C53 110.7(3) . . ?
C54 C52 H52 107.6 . . ?
C54 C52 C48 111.4(3) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.3(3) . . ?
C59 C58 H58 119.3 . . ?
C4 C9 C13 123.5(3) . . ?
C4 C9 C8 116.4(4) . . ?
C8 C9 C13 120.1(4) . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C14 C13 H13 107.7 . . ?
C9 C13 C14 110.9(4) . . ?
C9 C13 H13 107.7 . . ?
C9 C13 C15 112.2(3) . . ?
C15 C13 C14 110.4(4) . . ?
C15 C13 H13 107.7 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
C17 C22 C23 110.0(3) . . ?
C17 C22 H22 108.2 . . ?
C17 C22 C24 112.2(3) . . ?
C23 C22 H22 108.2 . . ?
C24 C22 C23 109.9(3) . . ?
C24 C22 H22 108.2 . . ?
C5 C10 C12 110.7(3) . . ?
C5 C10 H10 107.8 . . ?
C5 C10 C11 112.0(3) . . ?
C12 C10 H10 107.8 . . ?
C11 C10 C12 110.7(3) . . ?
C11 C10 H10 107.8 . . ?
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 . . ?
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 . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.7(4) . . ?
C77 C76 H76 120.1 . . ?
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 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C43 C48 C52 123.2(3) . . ?
C43 C48 C47 116.3(4) . . ?
C47 C48 C52 120.5(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C51 C49 H49 107.5 . . ?
C44 C49 C51 110.8(3) . . ?
C44 C49 H49 107.5 . . ?
C44 C49 C50 112.3(3) . . ?
C50 C49 C51 111.0(3) . . ?
C50 C49 H49 107.5 . . ?
C73 C78 H78 119.9 . . ?
C77 C78 C73 120.2(4) . . ?
C77 C78 H78 119.9 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F32 C79A S1A 111.4(3) . . ?
F45 C79A S1A 111.8(3) . . ?
F45 C79A F32 106.9(4) . . ?
F27A C79A S1A 112.1(3) . . ?
F27A C79A F32 107.4(4) . . ?
F27A C79A F45 106.9(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.8(4) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.3 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.1(4) . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 119.3 . . ?
C45 C46 C47 121.4(4) . . ?
C45 C46 H46 119.3 . . ?
C76 C77 C78 120.6(4) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 H8 119.6 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 120.9(4) . . ?
C46 C45 H45 119.5 . . ?
F34 C80A S2A 112.0(3) . . ?
F39 C80A S2A 112.1(3) . . ?
F39 C80A F34 106.3(4) . . ?
F44 C80A S2A 112.2(3) . . ?
F44 C80A F34 106.3(4) . . ?
F44 C80A F39 107.5(4) . . ?
O4B S2B C80B 103(2) . . ?
O5B S2B O4B 118(2) . . ?
O5B S2B C80B 100.6(17) . . ?
O6B S2B O4B 115(2) . . ?
O6B S2B C80B 105.6(16) . . ?
O6B S2B O5B 111.9(18) . . ?
F6B C80B S2B 114(2) . . ?
F6B C80B F4B 106(2) . . ?
F5B C80B S2B 114(2) . . ?
F5B C80B F6B 108(3) . . ?
F5B C80B F4B 106(3) . . ?
F4B C80B S2B 108(2) . . ?
O1 S1B O2 110.3(6) . . ?
O1 S1B O3B 127.2(14) . . ?
O1 S1B C79B 97.6(7) . . ?
O2 S1B C79B 92.8(7) . . ?
O3B S1B O2 115.5(13) . . ?
O3B S1B C79B 104.8(16) . . ?
F1B C79B S1B 107.8(19) . . ?
F1B C79B F2B 108(2) . . ?
F1B C79B F3B 112(2) . . ?
F2B C79B S1B 108.6(17) . . ?
F3B C79B S1B 109.8(17) . . ?
F3B C79B F2B 111(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
Cl4 C3 C2 P1 7.6(6) . . . . ?
Cl4 C3 C2 N1 -179.4(3) . . . . ?
P1 C28 C29 C30 -177.2(3) . . . . ?
P1 C28 C33 C32 178.0(3) . . . . ?
P1 C34 C39 C38 172.2(3) . . . . ?
P2 C67 C68 C69 -178.2(4) . . . . ?
P2 C67 C72 C71 179.8(3) . . . . ?
P2 C73 C78 C77 173.0(3) . . . . ?
P2 C41 C42 Cl2 5.2(6) . . . . ?
P2 C41 C42 N4 -173.8(3) . . . . ?
S1A O1 S1B O2 52.4(4) . . . . ?
S1A O1 S1B O3B -159(2) . . . . ?
S1A O1 S1B C79B -43.4(6) . . . . ?
S1A O2 S1B O1 -57.5(5) . . . . ?
S1A O2 S1B O3B 149.5(18) . . . . ?
S1A O2 S1B C79B 41.7(6) . . . . ?
F10 C88 C89 C90 179.4(4) . . . . ?
F10 C88 C87 F9 1.0(6) . . . . ?
F10 C88 C87 C92 -178.6(4) . . . . ?
F8 C82 C83 C84 179.1(4) . . . . ?
F8 C82 C81 F7 1.0(6) . . . . ?
F8 C82 C81 C86 -178.4(4) . . . . ?
F9 C87 C92 C91 179.9(4) . . . . ?
O4B S2B C80B F6B 59(3) . . . . ?
O4B S2B C80B F5B -177(3) . . . . ?
O4B S2B C80B F4B -59(3) . . . . ?
O1 S1A O2 S1B 55.0(5) . . . . ?
O1 S1A C79A F32 -60.6(3) . . . . ?
O1 S1A C79A F45 179.9(3) . . . . ?
O1 S1A C79A F27A 59.8(4) . . . . ?
O1 S1B C79B F1B -74.5(17) . . . . ?
O1 S1B C79B F2B 169.2(14) . . . . ?
O1 S1B C79B F3B 47.8(16) . . . . ?
O2 S1A O1 S1B -61.3(6) . . . . ?
O2 S1A C79A F32 57.2(4) . . . . ?
O2 S1A C79A F45 -62.3(3) . . . . ?
O2 S1A C79A F27A 177.6(3) . . . . ?
O2 S1B C79B F1B 174.5(16) . . . . ?
O2 S1B C79B F2B 58.3(15) . . . . ?
O2 S1B C79B F3B -63.2(16) . . . . ?
O6A S2A C80A F34 -58.1(4) . . . . ?
O6A S2A C80A F39 -177.5(3) . . . . ?
O6A S2A C80A F44 61.4(4) . . . . ?
O5A S2A C80A F34 -177.0(4) . . . . ?
O5A S2A C80A F39 63.5(4) . . . . ?
O5A S2A C80A F44 -57.6(4) . . . . ?
O3A S1A O1 S1B 160.4(6) . . . . ?
O3A S1A O2 S1B -166.9(5) . . . . ?
O3A S1A C79A F32 178.9(3) . . . . ?
O3A S1A C79A F45 59.4(4) . . . . ?
O3A S1A C79A F27A -60.7(4) . . . . ?
N3 C41 C42 Cl2 179.1(3) . . . . ?
N3 C41 C42 N4 0.2(4) . . . . ?
N3 C43 C44 C49 -5.9(5) . . . . ?
N3 C43 C44 C45 174.4(3) . . . . ?
N3 C43 C48 C52 5.2(5) . . . . ?
N3 C43 C48 C47 -174.3(3) . . . . ?
N4 C55 C60 C64 -1.0(5) . . . . ?
N4 C55 C60 C59 -179.0(3) . . . . ?
N2 C3 C2 P1 -172.3(3) . . . . ?
N2 C3 C2 N1 0.7(4) . . . . ?
N2 C16 C21 C25 -0.6(5) . . . . ?
N2 C16 C21 C20 -178.9(3) . . . . ?
N1 C4 C9 C13 2.9(5) . . . . ?
N1 C4 C9 C8 -176.9(3) . . . . ?
C75 C74 C73 P2 -171.4(3) . . . . ?
C75 C74 C73 C78 -0.3(5) . . . . ?
C75 C76 C77 C78 -0.2(6) . . . . ?
C88 C89 C90 C91 -1.3(7) . . . . ?
C88 C87 C92 C91 -0.6(6) . . . . ?
C89 C88 C87 F9 179.3(4) . . . . ?
C89 C88 C87 C92 -0.2(7) . . . . ?
C89 C90 C91 C92 0.5(7) . . . . ?
C82 C83 C84 C85 -1.8(7) . . . . ?
C87 C88 C89 C90 1.1(7) . . . . ?
C83 C82 C81 F7 177.8(4) . . . . ?
C83 C82 C81 C86 -1.6(7) . . . . ?
C83 C84 C85 C86 0.4(7) . . . . ?
C90 C91 C92 C87 0.4(7) . . . . ?
C1 N2 C3 Cl4 179.6(3) . . . . ?
C1 N2 C3 C2 -0.5(4) . . . . ?
C1 N2 C16 C17 98.8(4) . . . . ?
C1 N2 C16 C21 -82.1(4) . . . . ?
C1 N1 C2 P1 173.7(2) . . . . ?
C1 N1 C2 C3 -0.7(4) . . . . ?
C1 N1 C4 C5 -92.6(4) . . . . ?
C1 N1 C4 C9 86.7(4) . . . . ?
C74 C75 C76 C77 1.7(6) . . . . ?
C74 C73 C78 C77 1.7(5) . . . . ?
C40 N3 C41 P2 175.0(2) . . . . ?
C40 N3 C41 C42 -0.2(4) . . . . ?
C40 N3 C43 C44 -91.9(4) . . . . ?
C40 N3 C43 C48 85.6(4) . . . . ?
C40 N4 C55 C56 102.1(4) . . . . ?
C40 N4 C55 C60 -78.4(4) . . . . ?
C40 N4 C42 Cl2 -179.2(2) . . . . ?
C40 N4 C42 C41 -0.2(4) . . . . ?
C3 N2 C1 Cl3 -179.6(3) . . . . ?
C3 N2 C1 N1 0.0(4) . . . . ?
C3 N2 C16 C17 -85.4(4) . . . . ?
C3 N2 C16 C21 93.7(4) . . . . ?
C17 C18 C19 C20 0.4(6) . . . . ?
C17 C16 C21 C25 178.4(3) . . . . ?
C17 C16 C21 C20 0.1(5) . . . . ?
C56 C55 C60 C64 178.5(3) . . . . ?
C56 C55 C60 C59 0.5(5) . . . . ?
C56 C57 C58 C59 0.3(6) . . . . ?
C64 C60 C59 C58 -177.4(4) . . . . ?
C36 C37 C38 C39 0.0(6) . . . . ?
C36 C35 C34 P1 -170.4(3) . . . . ?
C36 C35 C34 C39 -0.6(5) . . . . ?
C25 C21 C20 C19 -177.7(3) . . . . ?
C2 P1 C28 C29 -146.8(3) . . . . ?
C2 P1 C28 C33 35.6(4) . . . . ?
C2 P1 C34 C35 -139.5(3) . . . . ?
C2 P1 C34 C39 50.8(3) . . . . ?
C2 N1 C1 Cl3 -180.0(3) . . . . ?
C2 N1 C1 N2 0.5(4) . . . . ?
C2 N1 C4 C5 87.2(4) . . . . ?
C2 N1 C4 C9 -93.5(4) . . . . ?
C67 P2 C73 C74 -31.3(3) . . . . ?
C67 P2 C73 C78 157.6(3) . . . . ?
C67 P2 C41 N3 109.5(3) . . . . ?
C67 P2 C41 C42 -77.2(4) . . . . ?
C37 C36 C35 C34 -1.6(6) . . . . ?
C37 C38 C39 C34 -2.2(6) . . . . ?
C85 C86 C81 F7 -179.2(4) . . . . ?
C85 C86 C81 C82 0.2(7) . . . . ?
C18 C17 C16 N2 178.4(3) . . . . ?
C18 C17 C16 C21 -0.6(5) . . . . ?
C18 C17 C22 C23 84.2(4) . . . . ?
C18 C17 C22 C24 -38.5(5) . . . . ?
C55 N4 C40 Cl1 -3.6(5) . . . . ?
C55 N4 C40 N3 175.8(3) . . . . ?
C55 N4 C42 Cl2 5.0(5) . . . . ?
C55 N4 C42 C41 -175.9(3) . . . . ?
C55 C56 C61 C63 149.4(4) . . . . ?
C55 C56 C61 C62 -87.7(4) . . . . ?
C55 C56 C57 C58 0.9(5) . . . . ?
C55 C60 C59 C58 0.7(5) . . . . ?
C61 C56 C55 N4 -5.3(5) . . . . ?
C61 C56 C55 C60 175.2(3) . . . . ?
C61 C56 C57 C58 -175.6(3) . . . . ?
C73 P2 C67 C68 -69.2(4) . . . . ?
C73 P2 C67 C72 111.9(3) . . . . ?
C73 P2 C41 N3 -142.3(3) . . . . ?
C73 P2 C41 C42 31.0(4) . . . . ?
C73 C78 C77 C76 -1.5(6) . . . . ?
C5 C4 C9 C13 -177.9(4) . . . . ?
C5 C4 C9 C8 2.4(6) . . . . ?
C28 P1 C2 N1 108.5(3) . . . . ?
C28 P1 C2 C3 -79.2(4) . . . . ?
C28 P1 C34 C35 -32.9(3) . . . . ?
C28 P1 C34 C39 157.4(3) . . . . ?
C16 N2 C1 Cl3 -3.1(5) . . . . ?
C16 N2 C1 N1 176.5(3) . . . . ?
C16 N2 C3 Cl4 3.2(5) . . . . ?
C16 N2 C3 C2 -177.0(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C16 C17 C22 C23 -93.0(4) . . . . ?
C16 C17 C22 C24 144.2(4) . . . . ?
C16 C21 C20 C19 0.6(5) . . . . ?
C41 P2 C67 C68 34.7(4) . . . . ?
C41 P2 C67 C72 -144.2(3) . . . . ?
C41 P2 C73 C74 -137.1(3) . . . . ?
C41 P2 C73 C78 51.8(3) . . . . ?
C41 N3 C40 Cl1 179.4(3) . . . . ?
C41 N3 C40 N4 0.1(4) . . . . ?
C41 N3 C43 C44 86.7(4) . . . . ?
C41 N3 C43 C48 -95.8(4) . . . . ?
C21 C20 C19 C18 -0.9(6) . . . . ?
C81 C82 C83 C84 2.3(7) . . . . ?
C81 C86 C85 C84 0.3(7) . . . . ?
C65 C64 C60 C55 126.1(4) . . . . ?
C65 C64 C60 C59 -56.0(5) . . . . ?
C70 C69 C68 C67 -1.4(7) . . . . ?
C70 C71 C72 C67 -1.6(6) . . . . ?
C68 C69 C70 C71 0.7(7) . . . . ?
C68 C67 C72 C71 0.8(6) . . . . ?
C35 C36 C37 C38 1.9(6) . . . . ?
C35 C34 C39 C38 2.5(5) . . . . ?
C26 C25 C21 C16 121.9(4) . . . . ?
C26 C25 C21 C20 -59.8(5) . . . . ?
C43 N3 C40 Cl1 -1.7(5) . . . . ?
C43 N3 C40 N4 178.9(3) . . . . ?
C43 N3 C41 P2 -3.7(5) . . . . ?
C43 N3 C41 C42 -178.9(3) . . . . ?
C43 C44 C49 C51 -119.8(4) . . . . ?
C43 C44 C49 C50 115.5(4) . . . . ?
C43 C44 C45 C46 0.3(6) . . . . ?
C43 C48 C47 C46 -0.6(6) . . . . ?
C29 C28 C33 C32 0.4(6) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C42 N4 C40 Cl1 -179.3(3) . . . . ?
C42 N4 C40 N3 0.0(4) . . . . ?
C42 N4 C55 C56 -83.0(4) . . . . ?
C42 N4 C55 C60 96.6(4) . . . . ?
C53 C52 C48 C43 -110.1(4) . . . . ?
C53 C52 C48 C47 69.4(5) . . . . ?
C34 P1 C2 N1 -144.8(3) . . . . ?
C34 P1 C2 C3 27.4(4) . . . . ?
C34 P1 C28 C29 109.1(3) . . . . ?
C34 P1 C28 C33 -68.6(4) . . . . ?
C60 C59 C58 C57 -1.1(6) . . . . ?
C33 C32 C31 C30 0.3(7) . . . . ?
C33 C28 C29 C30 0.6(6) . . . . ?
C44 C43 C48 C52 -177.5(4) . . . . ?
C44 C43 C48 C47 3.0(6) . . . . ?
C57 C56 C55 N4 178.2(3) . . . . ?
C57 C56 C55 C60 -1.3(5) . . . . ?
C57 C56 C61 C63 -34.3(5) . . . . ?
C57 C56 C61 C62 88.5(4) . . . . ?
C4 N1 C1 Cl3 -0.1(5) . . . . ?
C4 N1 C1 N2 -179.7(3) . . . . ?
C4 N1 C2 P1 -6.1(5) . . . . ?
C4 N1 C2 C3 179.4(3) . . . . ?
C4 C5 C10 C12 -121.1(4) . . . . ?
C4 C5 C10 C11 114.8(4) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C4 C9 C13 C14 -109.5(4) . . . . ?
C4 C9 C13 C15 126.5(4) . . . . ?
C4 C9 C8 C7 -0.6(6) . . . . ?
C72 C71 C70 C69 0.8(6) . . . . ?
C72 C67 C68 C69 0.7(6) . . . . ?
C52 C48 C47 C46 179.9(4) . . . . ?
C66 C64 C60 C55 -109.2(4) . . . . ?
C66 C64 C60 C59 68.8(5) . . . . ?
C13 C9 C8 C7 179.6(4) . . . . ?
C22 C17 C18 C19 -177.2(4) . . . . ?
C22 C17 C16 N2 -4.1(5) . . . . ?
C22 C17 C16 C21 176.9(3) . . . . ?
C10 C5 C4 N1 -4.2(5) . . . . ?
C10 C5 C4 C9 176.5(4) . . . . ?
C10 C5 C6 C7 -178.2(4) . . . . ?
C27 C25 C21 C16 -114.0(4) . . . . ?
C27 C25 C21 C20 64.2(5) . . . . ?
C76 C75 C74 C73 -1.4(6) . . . . ?
C48 C43 C44 C49 176.8(4) . . . . ?
C48 C43 C44 C45 -2.9(6) . . . . ?
C48 C47 C46 C45 -1.8(7) . . . . ?
C49 C44 C45 C46 -179.4(4) . . . . ?
C54 C52 C48 C43 125.5(4) . . . . ?
C54 C52 C48 C47 -55.0(5) . . . . ?
C31 C32 C33 C28 -0.9(7) . . . . ?
C31 C30 C29 C28 -1.1(6) . . . . ?
C79A S1A O1 S1B 48.8(6) . . . . ?
C79A S1A O2 S1B -54.5(5) . . . . ?
C6 C5 C4 N1 176.8(3) . . . . ?
C6 C5 C4 C9 -2.5(6) . . . . ?
C6 C5 C10 C12 57.9(5) . . . . ?
C6 C5 C10 C11 -66.2(5) . . . . ?
C6 C7 C8 C9 -0.8(6) . . . . ?
C47 C46 C45 C44 2.0(7) . . . . ?
C8 C9 C13 C14 70.2(5) . . . . ?
C8 C9 C13 C15 -53.8(5) . . . . ?
C8 C7 C6 C5 0.7(7) . . . . ?
C45 C44 C49 C51 59.8(5) . . . . ?
C45 C44 C49 C50 -64.9(5) . . . . ?
O5B S2B C80B F6B -63(2) . . . . ?
O5B S2B C80B F5B 61(3) . . . . ?
O5B S2B C80B F4B 179(2) . . . . ?
O6B S2B C80B F6B -180(2) . . . . ?
O6B S2B C80B F5B -56(3) . . . . ?
O6B S2B C80B F4B 62(3) . . . . ?
O4A S2A C80A F34 62.8(4) . . . . ?
O4A S2A C80A F39 -56.7(4) . . . . ?
O4A S2A C80A F44 -177.7(4) . . . . ?
O3B S1B C79B F1B 57(2) . . . . ?
O3B S1B C79B F2B -59.0(19) . . . . ?
O3B S1B C79B F3B 179.6(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_9bOTf
_database_code_depnum_ccdc_archive 'CCDC 1450350'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_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         'C39 H44 Cl2 N2 P, C F3 O3 S, C6 H4 F2'
_chemical_formula_sum            'C46 H48 Cl2 F5 N2 O3 P S'
_chemical_formula_weight         905.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.4108(2)
_cell_length_b                   12.7149(3)
_cell_length_c                   14.6973(3)
_cell_angle_alpha                106.9695(17)
_cell_angle_beta                 91.5755(14)
_cell_angle_gamma                100.6970(16)
_cell_volume                     2171.47(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      34.261
_cell_measurement_theta_min      2.373
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.9642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0604 before and 0.0421 after correction.
The Ratio of minimum to maximum transmission is 0.9784.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81346
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         34.970
_diffrn_reflns_theta_min         2.139
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14138
_reflns_number_total             18665
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         18665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.022
_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)+(0.0438P)²+0.6615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0996
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C22(H22), C13(H13), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C8(H8), C38(H38), C31(H31), C7(H7), C37(H37), C46(H46), C44(H44),
 C36(H36), C29(H29), C35(H35), C39(H39), C45(H45), C30(H30), C6(H6), C18(H18),
 C33(H33), C19(H19), C20(H20), C32(H32)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C11(H11A,H11B,H11C), C26(H26A,H26B,H26C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C27(H27A,H27B,H27C), C12(H12A,H12B,H12C), C24(H24A,
 H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.34066(2) 0.19481(2) 0.57637(2) 0.01656(5) Uani 1 1 d . . . . .
Cl2 Cl 0.15164(2) -0.05659(2) 0.53272(2) 0.01732(5) Uani 1 1 d . . . . .
S1 S 0.00992(2) 0.27210(3) 0.70113(2) 0.02214(6) Uani 1 1 d . . . . .
P1 P 0.36626(2) 0.07517(2) 0.90222(2) 0.01016(5) Uani 1 1 d . . . . .
F5 F 0.43394(8) 0.48706(9) 0.35148(7) 0.0431(2) Uani 1 1 d . . . . .
F1 F 0.06851(7) 0.44936(8) 0.85293(7) 0.0429(2) Uani 1 1 d . . . . .
F2 F -0.09369(6) 0.43105(7) 0.78656(6) 0.03292(18) Uani 1 1 d . . . . .
F3 F -0.06483(7) 0.32501(9) 0.87067(6) 0.0388(2) Uani 1 1 d . . . . .
F4 F 0.38988(9) 0.34686(10) 0.45661(8) 0.0524(3) Uani 1 1 d . . . . .
O1 O -0.09566(8) 0.19973(10) 0.66845(8) 0.0407(3) Uani 1 1 d . . . . .
O3 O 0.05107(10) 0.34151(12) 0.64310(8) 0.0454(3) Uani 1 1 d . . . . .
O2 O 0.09093(7) 0.22293(8) 0.73734(7) 0.02711(19) Uani 1 1 d . . . . .
N1 N 0.35524(6) 0.14247(7) 0.74081(6) 0.00992(14) Uani 1 1 d . . . . .
N2 N 0.23476(6) -0.01392(7) 0.71503(5) 0.01037(14) Uani 1 1 d . . . . .
C43 C 0.26718(11) 0.54932(11) 0.38417(9) 0.0259(2) Uani 1 1 d . . . . .
H43 H 0.2831 0.5987 0.3465 0.031 Uiso 1 1 calc R . . . .
C8 C 0.65180(8) 0.27285(9) 0.79613(7) 0.01581(18) Uani 1 1 d . . . . .
H8 H 0.7212 0.2514 0.7900 0.019 Uiso 1 1 calc R . . . .
C38 C 0.27432(11) 0.29228(10) 1.13354(8) 0.0235(2) Uani 1 1 d . . . . .
H38 H 0.3019 0.3235 1.1987 0.028 Uiso 1 1 calc R . . . .
C31 C 0.24181(10) -0.25051(10) 0.97796(8) 0.0214(2) Uani 1 1 d . . . . .
H31 H 0.2184 -0.3177 0.9942 0.026 Uiso 1 1 calc R . . . .
C23 C -0.05400(9) -0.01398(11) 0.83002(9) 0.0226(2) Uani 1 1 d . . . . .
H23A H -0.1055 -0.0790 0.8372 0.034 Uiso 1 1 calc GR . . . .
H23B H -0.0932 0.0469 0.8326 0.034 Uiso 1 1 calc GR . . . .
H23C H 0.0051 0.0115 0.8818 0.034 Uiso 1 1 calc GR . . . .
C7 C 0.64735(8) 0.38457(9) 0.83665(8) 0.01788(19) Uani 1 1 d . . . . .
H7 H 0.7136 0.4390 0.8587 0.021 Uiso 1 1 calc R . . . .
C37 C 0.17973(10) 0.31900(10) 1.10126(9) 0.0235(2) Uani 1 1 d . . . . .
H37 H 0.1424 0.3685 1.1443 0.028 Uiso 1 1 calc R . . . .
C42 C 0.33937(11) 0.48327(11) 0.39477(9) 0.0256(2) Uani 1 1 d . . . . .
C46 C 0.22108(11) 0.40362(11) 0.49422(9) 0.0250(2) Uani 1 1 d . . . . .
H46 H 0.2056 0.3537 0.5315 0.030 Uiso 1 1 calc R . . . .
C40 C -0.02090(9) 0.37414(11) 0.80790(9) 0.0226(2) Uani 1 1 d . . . . .
C44 C 0.17041(11) 0.54283(11) 0.42939(9) 0.0268(2) Uani 1 1 d . . . . .
H44 H 0.1194 0.5879 0.4226 0.032 Uiso 1 1 calc R . . . .
C36 C 0.14003(9) 0.27321(10) 1.00614(9) 0.0207(2) Uani 1 1 d . . . . .
H36 H 0.0761 0.2926 0.9840 0.025 Uiso 1 1 calc R . . . .
C5 C 0.44781(8) 0.33990(8) 0.81583(7) 0.01312(17) Uani 1 1 d . . . . .
C29 C 0.20006(8) -0.08564(9) 0.94699(7) 0.01617(18) Uani 1 1 d . . . . .
H29 H 0.1489 -0.0393 0.9442 0.019 Uiso 1 1 calc R . . . .
C35 C 0.19279(8) 0.19918(9) 0.94274(8) 0.01557(18) Uani 1 1 d . . . . .
H35 H 0.1643 0.1674 0.8778 0.019 Uiso 1 1 calc R . . . .
C11 C 0.33243(9) 0.44843(9) 0.92916(8) 0.0197(2) Uani 1 1 d . . . . .
H11A H 0.3451 0.4041 0.9714 0.030 Uiso 1 1 calc GR . . . .
H11B H 0.2590 0.4662 0.9360 0.030 Uiso 1 1 calc GR . . . .
H11C H 0.3881 0.5182 0.9464 0.030 Uiso 1 1 calc GR . . . .
C39 C 0.32850(9) 0.21998(10) 1.07051(7) 0.0185(2) Uani 1 1 d . . . . .
H39 H 0.3940 0.2031 1.0926 0.022 Uiso 1 1 calc R . . . .
C45 C 0.14828(10) 0.47071(11) 0.48430(9) 0.0241(2) Uani 1 1 d . . . . .
H45 H 0.0823 0.4672 0.5156 0.029 Uiso 1 1 calc R . . . .
C30 C 0.16708(9) -0.18353(10) 0.97130(8) 0.0208(2) Uani 1 1 d . . . . .
H30 H 0.0927 -0.2050 0.9835 0.025 Uiso 1 1 calc R . . . .
C6 C 0.54696(9) 0.41747(9) 0.84524(8) 0.01704(19) Uani 1 1 d . . . . .
H6 H 0.5455 0.4948 0.8718 0.020 Uiso 1 1 calc R . . . .
C26 C 0.41286(10) -0.28359(10) 0.70706(9) 0.0219(2) Uani 1 1 d . . . . .
H26A H 0.3972 -0.2913 0.7701 0.033 Uiso 1 1 calc GR . . . .
H26B H 0.4926 -0.2619 0.7050 0.033 Uiso 1 1 calc GR . . . .
H26C H 0.3848 -0.3554 0.6579 0.033 Uiso 1 1 calc GR . . . .
C14 C 0.63415(10) 0.02449(11) 0.77345(10) 0.0256(2) Uani 1 1 d . . . . .
H14A H 0.6326 -0.0548 0.7401 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.6038 0.0312 0.8353 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.7103 0.0667 0.7836 0.038 Uiso 1 1 calc GR . . . .
C2 C 0.30580(8) 0.11621(8) 0.64950(7) 0.01165(16) Uani 1 1 d . . . . .
C15 C 0.61257(11) 0.06661(11) 0.61713(9) 0.0266(2) Uani 1 1 d . . . . .
H15A H 0.6878 0.1111 0.6283 0.040 Uiso 1 1 calc GR . . . .
H15B H 0.5669 0.0970 0.5798 0.040 Uiso 1 1 calc GR . . . .
H15C H 0.6134 -0.0116 0.5819 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.55586(8) 0.19151(9) 0.76420(7) 0.01258(17) Uani 1 1 d . . . . .
C18 C 0.00822(9) -0.24460(10) 0.72724(8) 0.0183(2) Uani 1 1 d . . . . .
H18 H -0.0686 -0.2583 0.7338 0.022 Uiso 1 1 calc R . . . .
C1 C 0.31041(7) 0.06300(8) 0.78121(6) 0.00957(15) Uani 1 1 d . . . . .
C33 C 0.38348(8) -0.12220(9) 0.93498(7) 0.01526(18) Uani 1 1 d . . . . .
H33 H 0.4579 -0.1011 0.9229 0.018 Uiso 1 1 calc R . . . .
C21 C 0.23512(8) -0.20944(8) 0.70584(7) 0.01320(17) Uani 1 1 d . . . . .
C19 C 0.06442(9) -0.33049(10) 0.71811(8) 0.0198(2) Uani 1 1 d . . . . .
H19 H 0.0262 -0.4020 0.7192 0.024 Uiso 1 1 calc R . . . .
C16 C 0.17538(8) -0.12276(8) 0.71842(7) 0.01166(16) Uani 1 1 d . . . . .
C34 C 0.28761(8) 0.17167(8) 0.97462(7) 0.01252(16) Uani 1 1 d . . . . .
C25 C 0.35683(8) -0.19341(9) 0.68865(7) 0.01438(17) Uani 1 1 d . . . . .
H25 H 0.3949 -0.1193 0.7335 0.017 Uiso 1 1 calc R . . . .
C28 C 0.30847(8) -0.05533(8) 0.92656(6) 0.01162(16) Uani 1 1 d . . . . .
C22 C -0.00465(8) -0.04738(10) 0.73373(8) 0.01754(19) Uani 1 1 d . . . . .
H22 H 0.0455 0.0206 0.7268 0.021 Uiso 1 1 calc R . . . .
C17 C 0.06190(8) -0.13770(9) 0.72713(7) 0.01424(17) Uani 1 1 d . . . . .
C27 C 0.37512(10) -0.19004(10) 0.58657(8) 0.0201(2) Uani 1 1 d . . . . .
H27A H 0.4539 -0.1815 0.5776 0.030 Uiso 1 1 calc GR . . . .
H27B H 0.3481 -0.1264 0.5761 0.030 Uiso 1 1 calc GR . . . .
H27C H 0.3350 -0.2601 0.5408 0.030 Uiso 1 1 calc GR . . . .
C20 C 0.17657(9) -0.31321(9) 0.70725(8) 0.01751(19) Uani 1 1 d . . . . .
H20 H 0.2139 -0.3735 0.7007 0.021 Uiso 1 1 calc R . . . .
C13 C 0.56503(8) 0.07179(9) 0.71319(7) 0.01563(18) Uani 1 1 d . . . . .
H13 H 0.4892 0.0242 0.7000 0.019 Uiso 1 1 calc R . . . .
C12 C 0.33104(10) 0.45423(10) 0.76063(9) 0.0220(2) Uani 1 1 d . . . . .
H12A H 0.3900 0.5213 0.7805 0.033 Uiso 1 1 calc GR . . . .
H12B H 0.2595 0.4767 0.7653 0.033 Uiso 1 1 calc GR . . . .
H12C H 0.3376 0.4115 0.6944 0.033 Uiso 1 1 calc GR . . . .
C32 C 0.35031(10) -0.21923(10) 0.96086(8) 0.0202(2) Uani 1 1 d . . . . .
H32 H 0.4020 -0.2639 0.9668 0.024 Uiso 1 1 calc R . . . .
C41 C 0.31650(11) 0.41092(12) 0.44881(9) 0.0278(3) Uani 1 1 d . . . . .
C3 C 0.23115(8) 0.01941(8) 0.63317(7) 0.01192(16) Uani 1 1 d . . . . .
C24 C -0.09780(9) -0.08606(12) 0.65291(9) 0.0251(2) Uani 1 1 d . . . . .
H24A H -0.1521 -0.1478 0.6623 0.038 Uiso 1 1 calc GR . . . .
H24B H -0.0673 -0.1119 0.5914 0.038 Uiso 1 1 calc GR . . . .
H24C H -0.1334 -0.0232 0.6535 0.038 Uiso 1 1 calc GR . . . .
C4 C 0.45541(7) 0.22750(8) 0.77712(7) 0.01088(16) Uani 1 1 d . . . . .
C10 C 0.34038(8) 0.38100(9) 0.82570(8) 0.01513(18) Uani 1 1 d . . . . .
H10 H 0.2780 0.3145 0.8065 0.018 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C2 1.6832(9) . ?
Cl2 C3 1.6795(10) . ?
S1 O1 1.4332(10) . ?
S1 O3 1.4364(11) . ?
S1 O2 1.4433(9) . ?
S1 C40 1.8223(13) . ?
P1 C1 1.8437(9) . ?
P1 C34 1.8249(10) . ?
P1 C28 1.8205(10) . ?
F5 C42 1.3500(14) . ?
F1 C40 1.3342(14) . ?
F2 C40 1.3407(14) . ?
F3 C40 1.3327(14) . ?
F4 C41 1.3528(14) . ?
N1 C2 1.3807(12) . ?
N1 C1 1.3576(12) . ?
N1 C4 1.4584(12) . ?
N2 C1 1.3556(12) . ?
N2 C16 1.4576(13) . ?
N2 C3 1.3895(12) . ?
C43 H43 0.9500 . ?
C43 C42 1.3712(18) . ?
C43 C44 1.3893(19) . ?
C8 H8 0.9500 . ?
C8 C7 1.3830(16) . ?
C8 C9 1.3916(14) . ?
C38 H38 0.9500 . ?
C38 C37 1.3893(18) . ?
C38 C39 1.3862(16) . ?
C31 H31 0.9500 . ?
C31 C30 1.3899(17) . ?
C31 C32 1.3830(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C22 1.5336(16) . ?
C7 H7 0.9500 . ?
C7 C6 1.3836(15) . ?
C37 H37 0.9500 . ?
C37 C36 1.3844(18) . ?
C42 C41 1.3782(17) . ?
C46 H46 0.9500 . ?
C46 C45 1.3845(17) . ?
C46 C41 1.3766(17) . ?
C44 H44 0.9500 . ?
C44 C45 1.3850(18) . ?
C36 H36 0.9500 . ?
C36 C35 1.3905(15) . ?
C5 C6 1.3946(14) . ?
C5 C4 1.3976(14) . ?
C5 C10 1.5155(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.3867(15) . ?
C29 C28 1.3950(14) . ?
C35 H35 0.9500 . ?
C35 C34 1.3946(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.5283(15) . ?
C39 H39 0.9500 . ?
C39 C34 1.4003(14) . ?
C45 H45 0.9500 . ?
C30 H30 0.9500 . ?
C6 H6 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.5291(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C13 1.5305(16) . ?
C2 C3 1.3501(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C13 1.5335(15) . ?
C9 C13 1.5149(15) . ?
C9 C4 1.4049(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.3782(17) . ?
C18 C17 1.3987(15) . ?
C33 H33 0.9500 . ?
C33 C28 1.3978(14) . ?
C33 C32 1.3894(15) . ?
C21 C16 1.4108(14) . ?
C21 C25 1.5245(14) . ?
C21 C20 1.3893(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.3893(15) . ?
C16 C17 1.4004(13) . ?
C25 H25 1.0000 . ?
C25 C27 1.5352(14) . ?
C22 H22 1.0000 . ?
C22 C17 1.5172(15) . ?
C22 C24 1.5368(15) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C20 H20 0.9500 . ?
C13 H13 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.5326(15) . ?
C32 H32 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C10 H10 1.0000 . ?

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 O3 115.90(8) . . ?
O1 S1 O2 115.49(7) . . ?
O1 S1 C40 101.97(6) . . ?
O3 S1 O2 114.94(6) . . ?
O3 S1 C40 102.38(7) . . ?
O2 S1 C40 103.19(6) . . ?
C34 P1 C1 100.59(4) . . ?
C28 P1 C1 107.15(4) . . ?
C28 P1 C34 101.71(4) . . ?
C2 N1 C4 123.44(8) . . ?
C1 N1 C2 109.19(8) . . ?
C1 N1 C4 126.03(8) . . ?
C1 N2 C16 128.30(8) . . ?
C1 N2 C3 108.84(8) . . ?
C3 N2 C16 122.35(8) . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 118.92(11) . . ?
C44 C43 H43 120.5 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.83(9) . . ?
C9 C8 H8 119.6 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 119.95(11) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 119.92(10) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.34(10) . . ?
C6 C7 H7 119.8 . . ?
C38 C37 H37 120.1 . . ?
C36 C37 C38 119.75(10) . . ?
C36 C37 H37 120.1 . . ?
F5 C42 C43 120.49(11) . . ?
F5 C42 C41 118.66(11) . . ?
C43 C42 C41 120.84(12) . . ?
C45 C46 H46 120.8 . . ?
C41 C46 H46 120.8 . . ?
C41 C46 C45 118.42(11) . . ?
F1 C40 S1 112.39(8) . . ?
F1 C40 F2 107.33(11) . . ?
F2 C40 S1 111.22(8) . . ?
F3 C40 S1 111.82(9) . . ?
F3 C40 F1 107.05(10) . . ?
F3 C40 F2 106.72(9) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.00(12) . . ?
C45 C44 H44 120.0 . . ?
C37 C36 H36 119.7 . . ?
C37 C36 C35 120.70(10) . . ?
C35 C36 H36 119.7 . . ?
C6 C5 C4 116.44(9) . . ?
C6 C5 C10 119.31(9) . . ?
C4 C5 C10 124.24(9) . . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.87(10) . . ?
C28 C29 H29 120.1 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 119.90(10) . . ?
C34 C35 H35 120.0 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C34 120.59(10) . . ?
C34 C39 H39 119.7 . . ?
C46 C45 C44 120.85(12) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.60(10) . . ?
C29 C30 H30 119.7 . . ?
C7 C6 C5 121.63(10) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
N1 C2 Cl1 123.08(7) . . ?
C3 C2 Cl1 129.42(8) . . ?
C3 C2 N1 107.48(8) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
C8 C9 C13 118.88(9) . . ?
C8 C9 C4 117.21(9) . . ?
C4 C9 C13 123.82(9) . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.43(10) . . ?
C17 C18 H18 119.3 . . ?
N1 C1 P1 117.96(7) . . ?
N2 C1 P1 134.87(7) . . ?
N2 C1 N1 107.03(8) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C28 120.71(10) . . ?
C16 C21 C25 122.81(9) . . ?
C20 C21 C16 116.55(9) . . ?
C20 C21 C25 120.62(9) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.51(10) . . ?
C20 C19 H19 119.7 . . ?
C21 C16 N2 117.39(8) . . ?
C17 C16 N2 118.64(9) . . ?
C17 C16 C21 123.81(9) . . ?
C35 C34 P1 125.89(8) . . ?
C35 C34 C39 119.08(9) . . ?
C39 C34 P1 115.03(7) . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 108.19(9) . . ?
C21 C25 C26 113.68(9) . . ?
C21 C25 H25 107.7 . . ?
C21 C25 C27 111.73(8) . . ?
C27 C25 H25 107.7 . . ?
C29 C28 P1 124.85(8) . . ?
C29 C28 C33 119.09(9) . . ?
C33 C28 P1 115.68(7) . . ?
C23 C22 H22 108.2 . . ?
C23 C22 C24 109.10(9) . . ?
C17 C22 C23 112.06(9) . . ?
C17 C22 H22 108.2 . . ?
C17 C22 C24 110.95(10) . . ?
C24 C22 H22 108.2 . . ?
C18 C17 C16 116.40(10) . . ?
C18 C17 C22 119.26(9) . . ?
C16 C17 C22 124.32(9) . . ?
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 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.23(10) . . ?
C19 C20 H20 119.4 . . ?
C14 C13 C15 110.97(9) . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C9 C13 C14 112.33(9) . . ?
C9 C13 C15 109.32(9) . . ?
C9 C13 H13 108.0 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C31 C32 C33 119.74(10) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
F4 C41 C42 118.69(11) . . ?
F4 C41 C46 120.35(11) . . ?
C46 C41 C42 120.97(12) . . ?
N2 C3 Cl2 123.54(8) . . ?
C2 C3 Cl2 128.91(7) . . ?
C2 C3 N2 107.44(8) . . ?
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 . . ?
C5 C4 N1 119.39(8) . . ?
C5 C4 C9 123.48(9) . . ?
C9 C4 N1 116.95(8) . . ?
C5 C10 C11 110.47(9) . . ?
C5 C10 C12 110.57(9) . . ?
C5 C10 H10 108.8 . . ?
C11 C10 C12 109.46(9) . . ?
C11 C10 H10 108.8 . . ?
C12 C10 H10 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
Cl1 C2 C3 Cl2 2.37(15) . . . . ?
Cl1 C2 C3 N2 178.56(8) . . . . ?
F5 C42 C41 F4 0.2(2) . . . . ?
F5 C42 C41 C46 -179.83(13) . . . . ?
O1 S1 C40 F1 177.84(10) . . . . ?
O1 S1 C40 F2 -61.79(10) . . . . ?
O1 S1 C40 F3 57.41(10) . . . . ?
O3 S1 C40 F1 -61.92(11) . . . . ?
O3 S1 C40 F2 58.45(10) . . . . ?
O3 S1 C40 F3 177.65(9) . . . . ?
O2 S1 C40 F1 57.74(10) . . . . ?
O2 S1 C40 F2 178.11(8) . . . . ?
O2 S1 C40 F3 -62.70(9) . . . . ?
N1 C2 C3 Cl2 -176.15(8) . . . . ?
N1 C2 C3 N2 0.03(11) . . . . ?
N2 C16 C17 C18 178.18(8) . . . . ?
N2 C16 C17 C22 -0.23(14) . . . . ?
C43 C42 C41 F4 179.53(13) . . . . ?
C43 C42 C41 C46 -0.5(2) . . . . ?
C43 C44 C45 C46 -0.6(2) . . . . ?
C8 C7 C6 C5 1.53(17) . . . . ?
C8 C9 C13 C14 56.61(12) . . . . ?
C8 C9 C13 C15 -67.04(12) . . . . ?
C8 C9 C4 N1 178.13(8) . . . . ?
C8 C9 C4 C5 3.03(14) . . . . ?
C38 C37 C36 C35 1.08(17) . . . . ?
C38 C39 C34 P1 -178.17(9) . . . . ?
C38 C39 C34 C35 1.39(16) . . . . ?
C23 C22 C17 C18 65.76(13) . . . . ?
C23 C22 C17 C16 -115.87(11) . . . . ?
C7 C8 C9 C13 175.15(10) . . . . ?
C7 C8 C9 C4 -1.54(15) . . . . ?
C37 C38 C39 C34 -1.22(18) . . . . ?
C37 C36 C35 C34 -0.90(16) . . . . ?
C42 C43 C44 C45 0.17(19) . . . . ?
C44 C43 C42 F5 179.69(12) . . . . ?
C44 C43 C42 C41 0.4(2) . . . . ?
C36 C35 C34 P1 179.18(8) . . . . ?
C36 C35 C34 C39 -0.33(15) . . . . ?
C39 C38 C37 C36 -0.01(18) . . . . ?
C45 C46 C41 F4 -179.99(13) . . . . ?
C45 C46 C41 C42 0.1(2) . . . . ?
C30 C31 C32 C33 -1.44(18) . . . . ?
C30 C29 C28 P1 -175.28(8) . . . . ?
C30 C29 C28 C33 -2.70(15) . . . . ?
C6 C5 C4 N1 -177.17(8) . . . . ?
C6 C5 C4 C9 -2.18(14) . . . . ?
C6 C5 C10 C11 -56.06(12) . . . . ?
C6 C5 C10 C12 65.26(13) . . . . ?
C2 N1 C1 P1 177.52(6) . . . . ?
C2 N1 C1 N2 1.16(10) . . . . ?
C2 N1 C4 C5 85.20(12) . . . . ?
C2 N1 C4 C9 -90.11(11) . . . . ?
C9 C8 C7 C6 -0.63(16) . . . . ?
C18 C19 C20 C21 0.38(17) . . . . ?
C1 P1 C34 C35 15.10(10) . . . . ?
C1 P1 C34 C39 -165.37(8) . . . . ?
C1 P1 C28 C29 -73.97(9) . . . . ?
C1 P1 C28 C33 113.22(8) . . . . ?
C1 N1 C2 Cl1 -179.38(7) . . . . ?
C1 N1 C2 C3 -0.75(11) . . . . ?
C1 N1 C4 C5 -109.48(11) . . . . ?
C1 N1 C4 C9 75.21(12) . . . . ?
C1 N2 C16 C21 -72.90(12) . . . . ?
C1 N2 C16 C17 111.50(11) . . . . ?
C1 N2 C3 Cl2 177.13(7) . . . . ?
C1 N2 C3 C2 0.69(11) . . . . ?
C21 C16 C17 C18 2.89(14) . . . . ?
C21 C16 C17 C22 -175.53(9) . . . . ?
C19 C18 C17 C16 -0.74(15) . . . . ?
C19 C18 C17 C22 177.76(10) . . . . ?
C16 N2 C1 P1 -4.78(15) . . . . ?
C16 N2 C1 N1 170.68(9) . . . . ?
C16 N2 C3 Cl2 4.72(13) . . . . ?
C16 N2 C3 C2 -171.71(8) . . . . ?
C16 C21 C25 C26 162.42(9) . . . . ?
C16 C21 C25 C27 -74.78(12) . . . . ?
C16 C21 C20 C19 1.58(15) . . . . ?
C34 P1 C1 N1 84.63(8) . . . . ?
C34 P1 C1 N2 -100.29(10) . . . . ?
C34 P1 C28 C29 31.12(10) . . . . ?
C34 P1 C28 C33 -141.68(8) . . . . ?
C25 C21 C16 N2 -0.34(13) . . . . ?
C25 C21 C16 C17 175.01(9) . . . . ?
C25 C21 C20 C19 -176.77(10) . . . . ?
C28 P1 C1 N1 -169.48(7) . . . . ?
C28 P1 C1 N2 5.60(11) . . . . ?
C28 P1 C34 C35 -95.09(9) . . . . ?
C28 P1 C34 C39 84.44(9) . . . . ?
C28 C29 C30 C31 1.67(17) . . . . ?
C28 C33 C32 C31 0.38(17) . . . . ?
C17 C18 C19 C20 -0.83(17) . . . . ?
C20 C21 C16 N2 -178.65(8) . . . . ?
C20 C21 C16 C17 -3.30(14) . . . . ?
C20 C21 C25 C26 -19.34(14) . . . . ?
C20 C21 C25 C27 103.46(11) . . . . ?
C13 C9 C4 N1 1.61(13) . . . . ?
C13 C9 C4 C5 -173.49(9) . . . . ?
C32 C31 C30 C29 0.42(18) . . . . ?
C32 C33 C28 P1 174.94(8) . . . . ?
C32 C33 C28 C29 1.69(15) . . . . ?
C41 C46 C45 C44 0.5(2) . . . . ?
C3 N2 C1 P1 -176.59(8) . . . . ?
C3 N2 C1 N1 -1.14(10) . . . . ?
C3 N2 C16 C21 97.92(11) . . . . ?
C3 N2 C16 C17 -77.68(12) . . . . ?
C24 C22 C17 C18 -56.47(13) . . . . ?
C24 C22 C17 C16 121.90(11) . . . . ?
C4 N1 C2 Cl1 -11.91(13) . . . . ?
C4 N1 C2 C3 166.72(8) . . . . ?
C4 N1 C1 P1 10.46(12) . . . . ?
C4 N1 C1 N2 -165.90(8) . . . . ?
C4 C5 C6 C7 -0.15(15) . . . . ?
C4 C5 C10 C11 125.03(10) . . . . ?
C4 C5 C10 C12 -113.65(11) . . . . ?
C4 C9 C13 C14 -126.93(10) . . . . ?
C4 C9 C13 C15 109.43(11) . . . . ?
C10 C5 C6 C7 -179.14(10) . . . . ?
C10 C5 C4 N1 1.77(14) . . . . ?
C10 C5 C4 C9 176.75(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 31.10.2014
_olex2_date_sample_submission    31.10.2014
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre in oil'
_olex2_submission_original_sample_id jjw0297
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_19OTf
_database_code_depnum_ccdc_archive 'CCDC 1450351'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_added_by_encifer    
;
PROBLEM: Check Calcd Residual Density  2.21A From     Cl2      -4.38 eA-3
RESPONSE: This is an artefact of the high electron density of the gold atom.
;
_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         'C40 H47 Au Cl2 N2 P, C H2 Cl2, C F3 O3 S'
_chemical_formula_sum            'C42 H49 Au Cl4 F3 N2 O3 P S'
_chemical_formula_weight         1088.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2965(3)
_cell_length_b                   28.6164(8)
_cell_length_c                   12.7029(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.453(2)
_cell_angle_gamma                90
_cell_volume                     4468.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.666
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0455 before and 0.0406 after correction.
The Ratio of minimum to maximum transmission is 0.9089.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58502
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.576
_diffrn_reflns_theta_min         2.144
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12616
_reflns_number_total             14898
_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    ?
_refine_diff_density_max         2.359
_refine_diff_density_min         -3.849
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         14898
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+16.6581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0957
_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.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C6(H6), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C33(H33), C32(H32), C31(H31), C30(H30), C29(H29), C20(H20), C19(H19), C18(H18)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C14(H14A,H14B,
 H14C), C40(H40A,H40B,H40C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C)
;
_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
Au1 Au 0.57001(2) 0.29440(2) 0.95849(2) 0.01370(4) Uani 1 1 d . . . . .
Cl4 Cl 0.76582(11) 0.53575(4) 0.64944(11) 0.0425(3) Uani 1 1 d . . . . .
Cl3 Cl 0.53315(10) 0.54792(4) 0.60174(12) 0.0419(3) Uani 1 1 d . . . . .
Cl2 Cl 0.39782(7) 0.27470(3) 1.00145(8) 0.02571(19) Uani 1 1 d . . . . .
Cl1 Cl 1.02853(7) 0.29325(3) 0.95583(8) 0.02337(18) Uani 1 1 d . . . . .
S1 S 0.88494(7) 0.45443(3) 0.21937(7) 0.01860(16) Uani 1 1 d . . . . .
P1 P 0.95178(7) 0.40182(3) 0.83432(7) 0.01165(14) Uani 1 1 d . . . . .
F1 F 0.7685(3) 0.42953(16) 0.3802(3) 0.0633(11) Uani 1 1 d . . . . .
F2 F 0.6898(2) 0.47901(12) 0.2779(3) 0.0429(7) Uani 1 1 d . . . . .
F3 F 0.8196(3) 0.50032(17) 0.3839(3) 0.0796(15) Uani 1 1 d . . . . .
O1 O 0.9849(2) 0.44653(11) 0.2780(2) 0.0271(6) Uani 1 1 d . . . . .
O2 O 0.8839(3) 0.49641(12) 0.1579(3) 0.0401(9) Uani 1 1 d . . . . .
O3 O 0.8395(2) 0.41448(11) 0.1666(2) 0.0294(6) Uani 1 1 d . . . . .
N1 N 0.7543(2) 0.35247(9) 0.8791(2) 0.0105(5) Uani 1 1 d . . . . .
N2 N 0.8126(2) 0.29079(9) 0.9612(2) 0.0132(5) Uani 1 1 d . . . . .
C1 C 0.7211(3) 0.31346(11) 0.9288(2) 0.0118(5) Uani 1 1 d . . . . .
C4 C 0.6772(2) 0.38187(11) 0.8208(3) 0.0120(5) Uani 1 1 d . . . . .
C9 C 0.6540(3) 0.36988(11) 0.7152(3) 0.0139(6) Uani 1 1 d . . . . .
C8 C 0.5728(3) 0.39543(13) 0.6629(3) 0.0194(7) Uani 1 1 d . . . . .
H8 H 0.5548 0.3885 0.5914 0.023 Uiso 1 1 calc R . . . .
C7 C 0.5179(3) 0.43065(13) 0.7138(3) 0.0219(7) Uani 1 1 d . . . . .
H7 H 0.4617 0.4473 0.6773 0.026 Uiso 1 1 calc R . . . .
C6 C 0.5438(3) 0.44199(13) 0.8170(3) 0.0200(7) Uani 1 1 d . . . . .
H6 H 0.5060 0.4667 0.8499 0.024 Uiso 1 1 calc R . . . .
C5 C 0.6243(3) 0.41788(11) 0.8740(3) 0.0144(6) Uani 1 1 d . . . . .
C10 C 0.6521(3) 0.43140(12) 0.9867(3) 0.0162(6) Uani 1 1 d . . . . .
H10 H 0.7240 0.4171 1.0065 0.019 Uiso 1 1 calc R . . . .
C11 C 0.5674(3) 0.41267(14) 1.0625(3) 0.0239(7) Uani 1 1 d . . . . .
H11A H 0.5640 0.3785 1.0571 0.036 Uiso 1 1 calc GR . . . .
H11B H 0.4960 0.4260 1.0440 0.036 Uiso 1 1 calc GR . . . .
H11C H 0.5880 0.4215 1.1347 0.036 Uiso 1 1 calc GR . . . .
C12 C 0.6621(3) 0.48449(12) 0.9992(3) 0.0203(7) Uani 1 1 d . . . . .
H12A H 0.5903 0.4989 0.9888 0.030 Uiso 1 1 calc GR . . . .
H12B H 0.7118 0.4967 0.9467 0.030 Uiso 1 1 calc GR . . . .
H12C H 0.6907 0.4918 1.0700 0.030 Uiso 1 1 calc GR . . . .
C13 C 0.7086(3) 0.32948(12) 0.6596(3) 0.0163(6) Uani 1 1 d . . . . .
H13 H 0.7756 0.3207 0.7012 0.020 Uiso 1 1 calc R . . . .
C15 C 0.7422(3) 0.34303(15) 0.5483(3) 0.0241(7) Uani 1 1 d . . . . .
H15A H 0.7872 0.3713 0.5517 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.6771 0.3490 0.5044 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.7840 0.3175 0.5177 0.036 Uiso 1 1 calc GR . . . .
C14 C 0.6325(3) 0.28700(13) 0.6556(3) 0.0247(8) Uani 1 1 d . . . . .
H14A H 0.5666 0.2947 0.6142 0.037 Uiso 1 1 calc GR . . . .
H14B H 0.6127 0.2784 0.7273 0.037 Uiso 1 1 calc GR . . . .
H14C H 0.6696 0.2607 0.6227 0.037 Uiso 1 1 calc GR . . . .
C2 C 0.8689(3) 0.35492(11) 0.8808(3) 0.0127(5) Uani 1 1 d . . . . .
C34 C 1.0743(3) 0.39933(11) 0.9121(3) 0.0137(6) Uani 1 1 d . . . . .
C35 C 1.1744(3) 0.39090(13) 0.8672(3) 0.0199(7) Uani 1 1 d . . . . .
H35 H 1.1796 0.3877 0.7930 0.024 Uiso 1 1 calc R . . . .
C36 C 1.2664(3) 0.38716(15) 0.9318(4) 0.0272(8) Uani 1 1 d . . . . .
H36 H 1.3351 0.3810 0.9020 0.033 Uiso 1 1 calc R . . . .
C37 C 1.2584(3) 0.39238(15) 1.0401(4) 0.0291(9) Uani 1 1 d . . . . .
H37 H 1.3216 0.3893 1.0842 0.035 Uiso 1 1 calc R . . . .
C38 C 1.1586(3) 0.40201(15) 1.0843(3) 0.0255(8) Uani 1 1 d . . . . .
H38 H 1.1540 0.4064 1.1582 0.031 Uiso 1 1 calc R . . . .
C39 C 1.0663(3) 0.40516(13) 1.0208(3) 0.0195(7) Uani 1 1 d . . . . .
H39 H 0.9977 0.4112 1.0508 0.023 Uiso 1 1 calc R . . . .
C40 C 0.8858(3) 0.45609(11) 0.8573(3) 0.0161(6) Uani 1 1 d . . . . .
H40A H 0.8180 0.4576 0.8152 0.024 Uiso 1 1 calc GR . . . .
H40B H 0.9336 0.4818 0.8372 0.024 Uiso 1 1 calc GR . . . .
H40C H 0.8694 0.4588 0.9322 0.024 Uiso 1 1 calc GR . . . .
C28 C 0.9782(3) 0.39366(12) 0.6991(3) 0.0154(6) Uani 1 1 d . . . . .
C33 C 1.0056(3) 0.34914(13) 0.6622(3) 0.0200(7) Uani 1 1 d . . . . .
H33 H 1.0065 0.3231 0.7087 0.024 Uiso 1 1 calc R . . . .
C32 C 1.0314(3) 0.34339(15) 0.5575(3) 0.0259(8) Uani 1 1 d . . . . .
H32 H 1.0497 0.3133 0.5317 0.031 Uiso 1 1 calc R . . . .
C31 C 1.0304(3) 0.38148(15) 0.4904(3) 0.0255(8) Uani 1 1 d . . . . .
H31 H 1.0482 0.3774 0.4187 0.031 Uiso 1 1 calc R . . . .
C30 C 1.0037(3) 0.42566(15) 0.5270(3) 0.0252(8) Uani 1 1 d . . . . .
H30 H 1.0032 0.4516 0.4803 0.030 Uiso 1 1 calc R . . . .
C29 C 0.9778(3) 0.43192(13) 0.6314(3) 0.0192(7) Uani 1 1 d . . . . .
H29 H 0.9598 0.4621 0.6567 0.023 Uiso 1 1 calc R . . . .
C3 C 0.9029(3) 0.31532(11) 0.9316(3) 0.0143(6) Uani 1 1 d . . . . .
C16 C 0.8148(3) 0.24785(11) 1.0203(3) 0.0145(6) Uani 1 1 d . . . . .
C21 C 0.8212(3) 0.20577(12) 0.9647(3) 0.0174(6) Uani 1 1 d . . . . .
C20 C 0.8252(3) 0.16506(12) 1.0243(3) 0.0214(7) Uani 1 1 d . . . . .
H20 H 0.8289 0.1356 0.9899 0.026 Uiso 1 1 calc R . . . .
C19 C 0.8238(3) 0.16688(13) 1.1331(3) 0.0220(7) Uani 1 1 d . . . . .
H19 H 0.8264 0.1386 1.1722 0.026 Uiso 1 1 calc R . . . .
C18 C 0.8188(3) 0.20885(13) 1.1857(3) 0.0217(7) Uani 1 1 d . . . . .
H18 H 0.8181 0.2092 1.2605 0.026 Uiso 1 1 calc R . . . .
C17 C 0.8146(3) 0.25098(12) 1.1302(3) 0.0165(6) Uani 1 1 d . . . . .
C22 C 0.8108(3) 0.29750(13) 1.1871(3) 0.0201(7) Uani 1 1 d . . . . .
H22 H 0.8030 0.3226 1.1326 0.024 Uiso 1 1 calc R . . . .
C23 C 0.7117(4) 0.30004(18) 1.2568(4) 0.0373(11) Uani 1 1 d . . . . .
H23A H 0.7173 0.2758 1.3112 0.056 Uiso 1 1 calc GR . . . .
H23B H 0.6455 0.2950 1.2137 0.056 Uiso 1 1 calc GR . . . .
H23C H 0.7087 0.3309 1.2902 0.056 Uiso 1 1 calc GR . . . .
C24 C 0.9166(4) 0.30645(15) 1.2490(4) 0.0323(9) Uani 1 1 d . . . . .
H24A H 0.9265 0.2823 1.3032 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.9135 0.3372 1.2826 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.9778 0.3055 1.2011 0.048 Uiso 1 1 calc GR . . . .
C25 C 0.8229(3) 0.20382(13) 0.8454(3) 0.0203(7) Uani 1 1 d . . . . .
H25 H 0.8241 0.2366 0.8184 0.024 Uiso 1 1 calc R . . . .
C26 C 0.7206(4) 0.18012(15) 0.8010(3) 0.0294(9) Uani 1 1 d . . . . .
H26A H 0.6562 0.1959 0.8276 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.7200 0.1473 0.8228 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.7198 0.1819 0.7239 0.044 Uiso 1 1 calc GR . . . .
C27 C 0.9245(4) 0.1790(2) 0.8071(4) 0.0403(12) Uani 1 1 d . . . . .
H27A H 0.9236 0.1463 0.8301 0.061 Uiso 1 1 calc GR . . . .
H27B H 0.9895 0.1945 0.8367 0.061 Uiso 1 1 calc GR . . . .
H27C H 0.9257 0.1803 0.7301 0.061 Uiso 1 1 calc GR . . . .
C42 C 0.6551(4) 0.52058(19) 0.5668(5) 0.0404(11) Uani 1 1 d . . . . .
H42A H 0.6450 0.4863 0.5691 0.048 Uiso 1 1 calc R . . . .
H42B H 0.6718 0.5292 0.4935 0.048 Uiso 1 1 calc R . . . .
C41 C 0.7859(4) 0.46638(19) 0.3205(4) 0.0362(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
Au1 Cl2 2.2710(9) . ?
Au1 C1 1.981(3) . ?
Cl4 C42 1.753(5) . ?
Cl3 C42 1.759(5) . ?
Cl1 C3 1.690(3) . ?
S1 O1 1.439(3) . ?
S1 O2 1.432(3) . ?
S1 O3 1.432(3) . ?
S1 C41 1.825(4) . ?
P1 C2 1.794(3) . ?
P1 C34 1.782(3) . ?
P1 C40 1.780(3) . ?
P1 C28 1.772(3) . ?
F1 C41 1.320(7) . ?
F2 C41 1.337(6) . ?
F3 C41 1.322(6) . ?
N1 C1 1.350(4) . ?
N1 C4 1.455(4) . ?
N1 C2 1.412(4) . ?
N2 C1 1.354(4) . ?
N2 C3 1.373(4) . ?
N2 C16 1.440(4) . ?
C4 C9 1.406(4) . ?
C4 C5 1.401(4) . ?
C9 C8 1.393(5) . ?
C9 C13 1.520(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.382(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.380(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.394(5) . ?
C5 C10 1.514(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.533(5) . ?
C10 C12 1.532(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C15 1.532(5) . ?
C13 C14 1.534(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2 C3 1.364(4) . ?
C34 C35 1.391(5) . ?
C34 C39 1.398(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(5) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C28 C33 1.401(5) . ?
C28 C29 1.392(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.385(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.383(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.389(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.383(5) . ?
C29 H29 0.9500 . ?
C16 C21 1.399(5) . ?
C16 C17 1.398(5) . ?
C21 C20 1.389(5) . ?
C21 C25 1.517(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.384(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.377(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.397(5) . ?
C17 C22 1.516(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.526(6) . ?
C22 C24 1.524(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.526(6) . ?
C25 C27 1.527(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

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 Au1 Cl2 176.75(10) . . ?
O1 S1 C41 104.0(2) . . ?
O2 S1 O1 114.17(19) . . ?
O2 S1 C41 103.3(2) . . ?
O3 S1 O1 115.78(19) . . ?
O3 S1 O2 114.6(2) . . ?
O3 S1 C41 102.7(2) . . ?
C34 P1 C2 105.48(15) . . ?
C40 P1 C2 109.49(15) . . ?
C40 P1 C34 109.06(17) . . ?
C28 P1 C2 109.89(16) . . ?
C28 P1 C34 111.03(16) . . ?
C28 P1 C40 111.70(17) . . ?
C1 N1 C4 121.0(3) . . ?
C1 N1 C2 110.4(3) . . ?
C2 N1 C4 128.0(3) . . ?
C1 N2 C3 110.1(3) . . ?
C1 N2 C16 124.8(3) . . ?
C3 N2 C16 125.1(3) . . ?
N1 C1 Au1 127.8(2) . . ?
N1 C1 N2 106.2(3) . . ?
N2 C1 Au1 125.9(2) . . ?
C9 C4 N1 117.3(3) . . ?
C5 C4 N1 118.9(3) . . ?
C5 C4 C9 123.6(3) . . ?
C4 C9 C13 123.2(3) . . ?
C8 C9 C4 116.9(3) . . ?
C8 C9 C13 119.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C7 C6 H6 119.3 . . ?
C7 C6 C5 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C4 C5 C10 123.2(3) . . ?
C6 C5 C4 116.5(3) . . ?
C6 C5 C10 120.3(3) . . ?
C5 C10 H10 108.1 . . ?
C5 C10 C11 111.3(3) . . ?
C5 C10 C12 111.5(3) . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C12 C10 C11 109.6(3) . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 108.2 . . ?
C9 C13 C15 111.7(3) . . ?
C9 C13 C14 110.0(3) . . ?
C15 C13 H13 108.2 . . ?
C15 C13 C14 110.4(3) . . ?
C14 C13 H13 108.2 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C2 P1 127.4(2) . . ?
C3 C2 P1 127.4(2) . . ?
C3 C2 N1 105.0(3) . . ?
C35 C34 P1 121.6(3) . . ?
C35 C34 C39 120.8(3) . . ?
C39 C34 P1 117.6(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.2(4) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(4) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(4) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 H39 120.2 . . ?
C38 C39 C34 119.5(3) . . ?
C38 C39 H39 120.2 . . ?
P1 C40 H40A 109.5 . . ?
P1 C40 H40B 109.5 . . ?
P1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C28 P1 119.7(3) . . ?
C29 C28 P1 119.8(3) . . ?
C29 C28 C33 120.4(3) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 C28 119.4(4) . . ?
C32 C33 H33 120.3 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C30 120.6(4) . . ?
C30 C31 H31 119.7 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 H29 120.2 . . ?
N2 C3 Cl1 120.0(2) . . ?
C2 C3 Cl1 131.6(3) . . ?
C2 C3 N2 108.3(3) . . ?
C21 C16 N2 118.1(3) . . ?
C17 C16 N2 117.7(3) . . ?
C17 C16 C21 124.1(3) . . ?
C16 C21 C25 122.6(3) . . ?
C20 C21 C16 116.6(3) . . ?
C20 C21 C25 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.3(3) . . ?
C18 C19 H19 119.3 . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C16 C17 C22 122.2(3) . . ?
C18 C17 C16 116.6(3) . . ?
C18 C17 C22 121.2(3) . . ?
C17 C22 H22 107.6 . . ?
C17 C22 C23 110.7(3) . . ?
C17 C22 C24 110.9(3) . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C24 C22 C23 112.1(4) . . ?
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 . . ?
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 . . ?
C21 C25 H25 108.0 . . ?
C21 C25 C26 110.7(3) . . ?
C21 C25 C27 111.6(3) . . ?
C26 C25 H25 108.0 . . ?
C26 C25 C27 110.4(4) . . ?
C27 C25 H25 108.0 . . ?
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 . . ?
Cl4 C42 Cl3 113.1(3) . . ?
Cl4 C42 H42A 109.0 . . ?
Cl4 C42 H42B 109.0 . . ?
Cl3 C42 H42A 109.0 . . ?
Cl3 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
F1 C41 S1 112.1(4) . . ?
F1 C41 F2 107.1(4) . . ?
F1 C41 F3 106.8(5) . . ?
F2 C41 S1 111.4(3) . . ?
F3 C41 S1 111.2(3) . . ?
F3 C41 F2 108.0(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
P1 C2 C3 Cl1 -8.2(5) . . . . ?
P1 C2 C3 N2 174.8(2) . . . . ?
P1 C34 C35 C36 -177.0(3) . . . . ?
P1 C34 C39 C38 177.9(3) . . . . ?
P1 C28 C33 C32 -176.9(3) . . . . ?
P1 C28 C29 C30 176.9(3) . . . . ?
O1 S1 C41 F1 -66.0(4) . . . . ?
O1 S1 C41 F2 174.0(3) . . . . ?
O1 S1 C41 F3 53.5(5) . . . . ?
O2 S1 C41 F1 174.5(3) . . . . ?
O2 S1 C41 F2 54.5(4) . . . . ?
O2 S1 C41 F3 -66.0(5) . . . . ?
O3 S1 C41 F1 55.0(4) . . . . ?
O3 S1 C41 F2 -65.0(4) . . . . ?
O3 S1 C41 F3 174.5(4) . . . . ?
N1 C4 C9 C8 174.1(3) . . . . ?
N1 C4 C9 C13 -2.5(5) . . . . ?
N1 C4 C5 C6 -174.0(3) . . . . ?
N1 C4 C5 C10 7.0(5) . . . . ?
N1 C2 C3 Cl1 175.7(3) . . . . ?
N1 C2 C3 N2 -1.3(4) . . . . ?
N2 C16 C21 C20 178.8(3) . . . . ?
N2 C16 C21 C25 -1.7(5) . . . . ?
N2 C16 C17 C18 -178.9(3) . . . . ?
N2 C16 C17 C22 0.9(5) . . . . ?
C1 N1 C4 C9 -86.3(4) . . . . ?
C1 N1 C4 C5 88.8(4) . . . . ?
C1 N1 C2 P1 -175.0(2) . . . . ?
C1 N1 C2 C3 1.1(4) . . . . ?
C1 N2 C3 Cl1 -176.4(2) . . . . ?
C1 N2 C3 C2 1.0(4) . . . . ?
C1 N2 C16 C21 93.7(4) . . . . ?
C1 N2 C16 C17 -88.8(4) . . . . ?
C4 N1 C1 Au1 -12.9(4) . . . . ?
C4 N1 C1 N2 171.0(3) . . . . ?
C4 N1 C2 P1 14.2(5) . . . . ?
C4 N1 C2 C3 -169.7(3) . . . . ?
C4 C9 C8 C7 -0.3(5) . . . . ?
C4 C9 C13 C15 -136.3(3) . . . . ?
C4 C9 C13 C14 100.7(4) . . . . ?
C4 C5 C10 C11 -103.2(4) . . . . ?
C4 C5 C10 C12 134.1(3) . . . . ?
C9 C4 C5 C6 0.8(5) . . . . ?
C9 C4 C5 C10 -178.2(3) . . . . ?
C9 C8 C7 C6 1.3(6) . . . . ?
C8 C9 C13 C15 47.1(4) . . . . ?
C8 C9 C13 C14 -75.8(4) . . . . ?
C8 C7 C6 C5 -1.2(6) . . . . ?
C7 C6 C5 C4 0.2(5) . . . . ?
C7 C6 C5 C10 179.3(3) . . . . ?
C6 C5 C10 C11 77.8(4) . . . . ?
C6 C5 C10 C12 -45.0(4) . . . . ?
C5 C4 C9 C8 -0.8(5) . . . . ?
C5 C4 C9 C13 -177.4(3) . . . . ?
C13 C9 C8 C7 176.5(3) . . . . ?
C2 P1 C34 C35 117.7(3) . . . . ?
C2 P1 C34 C39 -61.0(3) . . . . ?
C2 P1 C28 C33 -43.2(3) . . . . ?
C2 P1 C28 C29 140.4(3) . . . . ?
C2 N1 C1 Au1 175.5(2) . . . . ?
C2 N1 C1 N2 -0.6(4) . . . . ?
C2 N1 C4 C9 83.6(4) . . . . ?
C2 N1 C4 C5 -101.2(4) . . . . ?
C34 P1 C2 N1 151.8(3) . . . . ?
C34 P1 C2 C3 -23.5(4) . . . . ?
C34 P1 C28 C33 73.1(3) . . . . ?
C34 P1 C28 C29 -103.2(3) . . . . ?
C34 C35 C36 C37 -0.8(6) . . . . ?
C35 C34 C39 C38 -0.7(5) . . . . ?
C35 C36 C37 C38 -0.9(6) . . . . ?
C36 C37 C38 C39 1.8(6) . . . . ?
C37 C38 C39 C34 -1.0(6) . . . . ?
C39 C34 C35 C36 1.6(5) . . . . ?
C40 P1 C2 N1 34.5(3) . . . . ?
C40 P1 C2 C3 -140.7(3) . . . . ?
C40 P1 C34 C35 -124.8(3) . . . . ?
C40 P1 C34 C39 56.6(3) . . . . ?
C40 P1 C28 C33 -164.9(3) . . . . ?
C40 P1 C28 C29 18.7(3) . . . . ?
C28 P1 C2 N1 -88.5(3) . . . . ?
C28 P1 C2 C3 96.3(3) . . . . ?
C28 P1 C34 C35 -1.3(3) . . . . ?
C28 P1 C34 C39 -179.9(3) . . . . ?
C28 C33 C32 C31 0.3(6) . . . . ?
C33 C28 C29 C30 0.5(6) . . . . ?
C33 C32 C31 C30 0.0(6) . . . . ?
C32 C31 C30 C29 0.0(6) . . . . ?
C31 C30 C29 C28 -0.3(6) . . . . ?
C29 C28 C33 C32 -0.5(6) . . . . ?
C3 N2 C1 Au1 -176.4(2) . . . . ?
C3 N2 C1 N1 -0.3(4) . . . . ?
C3 N2 C16 C21 -88.0(4) . . . . ?
C3 N2 C16 C17 89.5(4) . . . . ?
C16 N2 C1 Au1 2.1(5) . . . . ?
C16 N2 C1 N1 178.2(3) . . . . ?
C16 N2 C3 Cl1 5.1(5) . . . . ?
C16 N2 C3 C2 -177.5(3) . . . . ?
C16 C21 C20 C19 -0.6(5) . . . . ?
C16 C21 C25 C26 -114.1(4) . . . . ?
C16 C21 C25 C27 122.5(4) . . . . ?
C16 C17 C22 C23 121.6(4) . . . . ?
C16 C17 C22 C24 -113.3(4) . . . . ?
C21 C16 C17 C18 -1.5(5) . . . . ?
C21 C16 C17 C22 178.2(3) . . . . ?
C21 C20 C19 C18 -0.1(6) . . . . ?
C20 C21 C25 C26 65.3(5) . . . . ?
C20 C21 C25 C27 -58.1(5) . . . . ?
C20 C19 C18 C17 0.1(6) . . . . ?
C19 C18 C17 C16 0.7(5) . . . . ?
C19 C18 C17 C22 -179.0(3) . . . . ?
C18 C17 C22 C23 -58.7(5) . . . . ?
C18 C17 C22 C24 66.4(5) . . . . ?
C17 C16 C21 C20 1.5(5) . . . . ?
C17 C16 C21 C25 -179.0(3) . . . . ?
C25 C21 C20 C19 179.9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-01-28
_olex2_date_sample_submission    2015-01-28
_olex2_submission_original_sample_id jjw0309
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20OTf
_database_code_depnum_ccdc_archive 'CCDC 1450352'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_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         'C40 H47 Br Cl Cu N2 P, C F3 O3 S, 2(C2 H3 N)'
_chemical_formula_sum            'C45 H53 Br Cl Cu F3 N4 O3 P S'
_chemical_formula_weight         996.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   12.0550(4)
_cell_length_b                   32.3002(11)
_cell_length_c                   12.1453(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.944(2)
_cell_angle_gamma                90
_cell_volume                     4726.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8430
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.470
_cell_measurement_theta_min      2.341
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.567
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0615 before and 0.0373 after correction.
The Ratio of minimum to maximum transmission is 0.8368.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.389
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            36664
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.612
_diffrn_reflns_theta_min         1.792
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9535
_reflns_number_total             13013
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.076
_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     581
_refine_ls_number_reflns         13013
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.024
_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)+(0.0531P)²+4.0130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1202
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45A-C44A \\sim C45B-C44B
 with sigma of 0.02
 N4B-C44A \\sim N4A-C44B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C45A \\sim C45B \\sim C44B \\sim C44A \\sim N4B \\sim N4A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Sof(C44B)=Sof(C45B)=Sof(H1)=Sof(H45B)=Sof(H2)=Sof(N4B)=1-FVAR(1)
 Sof(N4A)=Sof(C45A)=Sof(H3)=Sof(H4)=Sof(H1AA)=Sof(C44A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C13(HB), C22(HC), C10(H10), C25(HI)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H), C18(HA), C8(H8), C20(HD), C33(HE), C6(H6), C39(H39), C29(HJ), C7(H7),
 C35(H35), C36(H36), C32(HP), C31(HQ), C38(H38), C37(H37), C30(H0AA)
5.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C15(HF,HG,HH), C14(HK,HL,H14), C24(HM,HN,HO), C23(HR,HS,
 HT), C26(HU,HV,HW), C27(HX,HY,HZ), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C),
 C43(H43A,H43B,H43C), C45B(H1,H45B,H2), C45A(H3,H4,H1AA)
;
_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
Cu1 Cu 0.43636(2) 0.71145(2) 0.93093(3) 0.02335(8) Uani 1 1 d . . . . .
Br1 Br 0.26598(2) 0.72742(2) 0.98116(3) 0.04299(10) Uani 1 1 d . . . . .
P1 P 0.81492(5) 0.61460(2) 0.80995(5) 0.01886(12) Uani 1 1 d . . . . .
Cl1 Cl 0.89946(5) 0.71116(2) 0.92283(6) 0.03068(15) Uani 1 1 d . . . . .
S1 S 0.80737(6) 0.45380(2) 0.60799(6) 0.03493(16) Uani 1 1 d . . . . .
N2 N 0.67833(15) 0.71607(6) 0.92822(16) 0.0181(4) Uani 1 1 d . . . . .
N1 N 0.61598(15) 0.65952(6) 0.85657(15) 0.0172(4) Uani 1 1 d . . . . .
O2 O 0.8593(2) 0.42130(7) 0.6705(2) 0.0510(6) Uani 1 1 d . . . . .
F1 F 0.61275(19) 0.42356(8) 0.6514(2) 0.0771(7) Uani 1 1 d . . . . .
C9 C 0.48929(19) 0.60114(7) 0.8820(2) 0.0221(5) Uani 1 1 d . . . . .
C2 C 0.73218(18) 0.65667(7) 0.85634(19) 0.0186(4) Uani 1 1 d . . . . .
F3 F 0.6139(2) 0.48888(9) 0.6204(3) 0.0990(10) Uani 1 1 d . . . . .
F2 F 0.6771(2) 0.46561(9) 0.7721(2) 0.0909(9) Uani 1 1 d . . . . .
C17 C 0.69209(18) 0.79161(7) 0.93106(19) 0.0201(5) Uani 1 1 d . . . . .
C1 C 0.58252(18) 0.69548(7) 0.90054(18) 0.0182(4) Uani 1 1 d . . . . .
O1 O 0.7840(2) 0.44361(10) 0.4951(2) 0.0686(8) Uani 1 1 d . . . . .
C3 C 0.76877(18) 0.69278(7) 0.90163(19) 0.0200(5) Uani 1 1 d . . . . .
O3 O 0.8518(2) 0.49391(8) 0.6274(3) 0.0688(8) Uani 1 1 d . . . . .
C19 C 0.6836(2) 0.82666(8) 1.1059(2) 0.0295(6) Uani 1 1 d . . . . .
H H 0.6838 0.8513 1.1454 0.035 Uiso 1 1 calc R . . . .
C4 C 0.53579(18) 0.63021(7) 0.81057(19) 0.0195(5) Uani 1 1 d . . . . .
C18 C 0.6921(2) 0.82793(8) 0.9924(2) 0.0265(5) Uani 1 1 d . . . . .
HA H 0.6979 0.8533 0.9570 0.032 Uiso 1 1 calc R . . . .
C16 C 0.68132(18) 0.75475(7) 0.98914(19) 0.0193(5) Uani 1 1 d . . . . .
C8 C 0.4068(2) 0.57579(9) 0.8359(2) 0.0320(6) Uani 1 1 d . . . . .
H8 H 0.3725 0.5564 0.8801 0.038 Uiso 1 1 calc R . . . .
C28 C 0.93150(19) 0.61187(8) 0.9040(2) 0.0231(5) Uani 1 1 d . . . . .
C13 C 0.5252(2) 0.59732(8) 1.0027(2) 0.0247(5) Uani 1 1 d . . . . .
HB H 0.5987 0.6101 1.0124 0.030 Uiso 1 1 calc R . . . .
C5 C 0.5073(2) 0.63336(8) 0.6979(2) 0.0234(5) Uani 1 1 d . . . . .
C21 C 0.6733(2) 0.75231(8) 1.1038(2) 0.0237(5) Uani 1 1 d . . . . .
C22 C 0.7015(2) 0.79264(8) 0.8064(2) 0.0240(5) Uani 1 1 d . . . . .
HC H 0.7290 0.7656 0.7833 0.029 Uiso 1 1 calc R . . . .
C40 C 0.7405(2) 0.56685(8) 0.8155(2) 0.0275(5) Uani 1 1 d . . . . .
H40A H 0.7201 0.5616 0.8899 0.041 Uiso 1 1 calc GR . . . .
H40B H 0.7867 0.5447 0.7907 0.041 Uiso 1 1 calc GR . . . .
H40C H 0.6748 0.5686 0.7688 0.041 Uiso 1 1 calc GR . . . .
C20 C 0.6749(2) 0.78970(9) 1.1612(2) 0.0289(6) Uani 1 1 d . . . . .
HD H 0.6700 0.7897 1.2375 0.035 Uiso 1 1 calc R . . . .
C34 C 0.85790(19) 0.62335(8) 0.6729(2) 0.0235(5) Uani 1 1 d . . . . .
C33 C 0.9135(2) 0.60439(9) 1.0152(2) 0.0302(6) Uani 1 1 d . . . . .
HE H 0.8417 0.6009 1.0393 0.036 Uiso 1 1 calc R . . . .
C15 C 0.4459(3) 0.62000(9) 1.0773(2) 0.0375(7) Uani 1 1 d . . . . .
HF H 0.4406 0.6485 1.0554 0.056 Uiso 1 1 calc GR . . . .
HG H 0.4734 0.6184 1.1523 0.056 Uiso 1 1 calc GR . . . .
HH H 0.3738 0.6074 1.0711 0.056 Uiso 1 1 calc GR . . . .
C6 C 0.4247(2) 0.60662(9) 0.6579(2) 0.0330(6) Uani 1 1 d . . . . .
H6 H 0.4031 0.6076 0.5838 0.040 Uiso 1 1 calc R . . . .
C39 C 0.8877(2) 0.58913(9) 0.6112(2) 0.0342(6) Uani 1 1 d . . . . .
H39 H 0.8831 0.5627 0.6409 0.041 Uiso 1 1 calc R . . . .
C10 C 0.5607(2) 0.66485(9) 0.6235(2) 0.0293(6) Uani 1 1 d . . . . .
H10 H 0.6273 0.6754 0.6625 0.035 Uiso 1 1 calc R . . . .
C25 C 0.6666(2) 0.71130(9) 1.1637(2) 0.0315(6) Uani 1 1 d . . . . .
HI H 0.6472 0.6899 1.1092 0.038 Uiso 1 1 calc R . . . .
C29 C 1.0386(2) 0.61763(9) 0.8686(2) 0.0321(6) Uani 1 1 d . . . . .
HJ H 1.0509 0.6228 0.7947 0.039 Uiso 1 1 calc R . . . .
C7 C 0.3745(2) 0.57872(9) 0.7259(3) 0.0370(7) Uani 1 1 d . . . . .
H7 H 0.3183 0.5617 0.6975 0.044 Uiso 1 1 calc R . . . .
C35 C 0.8647(2) 0.66272(9) 0.6280(2) 0.0314(6) Uani 1 1 d . . . . .
H35 H 0.8457 0.6858 0.6690 0.038 Uiso 1 1 calc R . . . .
C14 C 0.5346(3) 0.55210(9) 1.0391(3) 0.0371(7) Uani 1 1 d . . . . .
HK H 0.5790 0.5371 0.9885 0.056 Uiso 1 1 calc GR . . . .
HL H 0.4618 0.5400 1.0402 0.056 Uiso 1 1 calc GR . . . .
H14 H 0.5687 0.5508 1.1116 0.056 Uiso 1 1 calc GR . . . .
C24 C 0.5890(2) 0.79932(11) 0.7495(2) 0.0404(7) Uani 1 1 d . . . . .
HM H 0.5372 0.7794 0.7760 0.061 Uiso 1 1 calc GR . . . .
HN H 0.5954 0.7961 0.6714 0.061 Uiso 1 1 calc GR . . . .
HO H 0.5631 0.8267 0.7651 0.061 Uiso 1 1 calc GR . . . .
C36 C 0.9002(3) 0.66730(11) 0.5211(3) 0.0415(7) Uani 1 1 d . . . . .
H36 H 0.9046 0.6936 0.4905 0.050 Uiso 1 1 calc R . . . .
C32 C 1.0029(3) 0.60215(10) 1.0895(2) 0.0402(7) Uani 1 1 d . . . . .
HP H 0.9915 0.5969 1.1635 0.048 Uiso 1 1 calc R . . . .
C31 C 1.1088(3) 0.60781(11) 1.0532(3) 0.0448(8) Uani 1 1 d . . . . .
HQ H 1.1688 0.6064 1.1033 0.054 Uiso 1 1 calc R . . . .
C23 C 0.7836(3) 0.82510(10) 0.7703(2) 0.0390(7) Uani 1 1 d . . . . .
HR H 0.7942 0.8225 0.6926 0.059 Uiso 1 1 calc GR . . . .
HS H 0.8533 0.8212 0.8095 0.059 Uiso 1 1 calc GR . . . .
HT H 0.7554 0.8522 0.7859 0.059 Uiso 1 1 calc GR . . . .
C38 C 0.9241(3) 0.59460(11) 0.5052(3) 0.0433(8) Uani 1 1 d . . . . .
H38 H 0.9454 0.5718 0.4642 0.052 Uiso 1 1 calc R . . . .
C26 C 0.7787(3) 0.69990(10) 1.2179(3) 0.0430(7) Uani 1 1 d . . . . .
HU H 0.7735 0.6732 1.2521 0.065 Uiso 1 1 calc GR . . . .
HV H 0.7989 0.7202 1.2726 0.065 Uiso 1 1 calc GR . . . .
HW H 0.8341 0.6991 1.1630 0.065 Uiso 1 1 calc GR . . . .
C27 C 0.5760(3) 0.71204(11) 1.2490(3) 0.0454(8) Uani 1 1 d . . . . .
HX H 0.5070 0.7206 1.2142 0.068 Uiso 1 1 calc GR . . . .
HY H 0.5964 0.7312 1.3067 0.068 Uiso 1 1 calc GR . . . .
HZ H 0.5677 0.6849 1.2796 0.068 Uiso 1 1 calc GR . . . .
C37 C 0.9288(3) 0.63367(12) 0.4605(2) 0.0458(8) Uani 1 1 d . . . . .
H37 H 0.9516 0.6371 0.3887 0.055 Uiso 1 1 calc R . . . .
C12 C 0.4833(3) 0.70156(10) 0.6006(3) 0.0453(8) Uani 1 1 d . . . . .
H12A H 0.4205 0.6926 0.5562 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.5225 0.7227 0.5623 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.4584 0.7124 0.6691 0.068 Uiso 1 1 calc GR . . . .
C30 C 1.1271(2) 0.61554(11) 0.9441(3) 0.0444(8) Uani 1 1 d . . . . .
H0AA H 1.1991 0.6194 0.9209 0.053 Uiso 1 1 calc R . . . .
C11 C 0.5973(3) 0.64547(12) 0.5156(2) 0.0487(8) Uani 1 1 d . . . . .
H11A H 0.6429 0.6217 0.5316 0.073 Uiso 1 1 calc GR . . . .
H11B H 0.6389 0.6654 0.4753 0.073 Uiso 1 1 calc GR . . . .
H11C H 0.5330 0.6372 0.4722 0.073 Uiso 1 1 calc GR . . . .
C41 C 0.6713(3) 0.45806(11) 0.6650(3) 0.0521(9) Uani 1 1 d . . . . .
N4A N 0.205(2) 0.4993(11) 0.946(3) 0.090(7) Uani 0.53(5) 1 d D U P A 1
C42 C 0.7149(4) 0.56594(14) 0.3052(4) 0.0672(11) Uani 1 1 d . . . . .
N3 N 0.7443(4) 0.58808(15) 0.2415(4) 0.0972(15) Uani 1 1 d . . . . .
C44B C 0.127(3) 0.4978(9) 0.892(4) 0.082(6) Uani 0.47(5) 1 d D U P A 2
C43 C 0.6741(4) 0.53751(15) 0.3873(5) 0.0872(15) Uani 1 1 d . . . . .
H43A H 0.6310 0.5162 0.3514 0.131 Uiso 1 1 calc GR . . . .
H43B H 0.6287 0.5523 0.4374 0.131 Uiso 1 1 calc GR . . . .
H43C H 0.7358 0.5253 0.4274 0.131 Uiso 1 1 calc GR . . . .
C45B C 0.077(3) 0.5077(9) 0.777(3) 0.119(10) Uani 0.47(5) 1 d D U P A 2
H1 H 0.1209 0.4953 0.7215 0.178 Uiso 0.47(5) 1 calc GR . P A 2
H45B H 0.0747 0.5371 0.7664 0.178 Uiso 0.47(5) 1 calc GR . P A 2
H2 H 0.0024 0.4969 0.7709 0.178 Uiso 0.47(5) 1 calc GR . P A 2
C45A C 0.0378(18) 0.5015(7) 0.825(3) 0.102(7) Uani 0.53(5) 1 d D U P A 1
H3 H 0.0440 0.4778 0.7778 0.153 Uiso 0.53(5) 1 calc GR . P A 1
H4 H 0.0269 0.5259 0.7807 0.153 Uiso 0.53(5) 1 calc GR . P A 1
H1AA H -0.0242 0.4979 0.8715 0.153 Uiso 0.53(5) 1 calc GR . P A 1
C44A C 0.144(3) 0.5061(9) 0.896(3) 0.087(6) Uani 0.53(5) 1 d D U P A 1
N4B N 0.196(3) 0.5011(11) 0.974(3) 0.088(8) Uani 0.47(5) 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
Cu1 Br1 2.2230(4) . ?
Cu1 C1 1.884(2) . ?
P1 C2 1.788(2) . ?
P1 C28 1.783(2) . ?
P1 C40 1.787(3) . ?
P1 C34 1.782(2) . ?
Cl1 C3 1.695(2) . ?
S1 O2 1.428(2) . ?
S1 O1 1.429(3) . ?
S1 O3 1.419(2) . ?
S1 C41 1.807(4) . ?
N2 C1 1.365(3) . ?
N2 C3 1.372(3) . ?
N2 C16 1.452(3) . ?
N1 C2 1.404(3) . ?
N1 C1 1.346(3) . ?
N1 C4 1.451(3) . ?
F1 C41 1.326(4) . ?
C9 C4 1.408(3) . ?
C9 C8 1.392(3) . ?
C9 C13 1.519(3) . ?
C2 C3 1.357(3) . ?
F3 C41 1.319(4) . ?
F2 C41 1.322(5) . ?
C17 C18 1.390(3) . ?
C17 C16 1.392(3) . ?
C17 C22 1.522(3) . ?
C19 H 0.9300 . ?
C19 C18 1.386(4) . ?
C19 C20 1.376(4) . ?
C4 C5 1.403(3) . ?
C18 HA 0.9300 . ?
C16 C21 1.402(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.382(4) . ?
C28 C33 1.396(4) . ?
C28 C29 1.387(4) . ?
C13 HB 0.9800 . ?
C13 C15 1.526(4) . ?
C13 C14 1.529(4) . ?
C5 C6 1.393(4) . ?
C5 C10 1.519(4) . ?
C21 C20 1.394(4) . ?
C21 C25 1.514(4) . ?
C22 HC 0.9800 . ?
C22 C24 1.517(4) . ?
C22 C23 1.517(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C20 HD 0.9300 . ?
C34 C39 1.390(4) . ?
C34 C35 1.388(4) . ?
C33 HE 0.9300 . ?
C33 C32 1.383(4) . ?
C15 HF 0.9600 . ?
C15 HG 0.9600 . ?
C15 HH 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.376(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.386(4) . ?
C10 H10 0.9800 . ?
C10 C12 1.529(4) . ?
C10 C11 1.530(4) . ?
C25 HI 0.9800 . ?
C25 C26 1.528(4) . ?
C25 C27 1.531(4) . ?
C29 HJ 0.9300 . ?
C29 C30 1.385(4) . ?
C7 H7 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.389(4) . ?
C14 HK 0.9600 . ?
C14 HL 0.9600 . ?
C14 H14 0.9600 . ?
C24 HM 0.9600 . ?
C24 HN 0.9600 . ?
C24 HO 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.363(5) . ?
C32 HP 0.9300 . ?
C32 C31 1.377(5) . ?
C31 HQ 0.9300 . ?
C31 C30 1.374(5) . ?
C23 HR 0.9600 . ?
C23 HS 0.9600 . ?
C23 HT 0.9600 . ?
C38 H38 0.9300 . ?
C38 C37 1.376(5) . ?
C26 HU 0.9600 . ?
C26 HV 0.9600 . ?
C26 HW 0.9600 . ?
C27 HX 0.9600 . ?
C27 HY 0.9600 . ?
C27 HZ 0.9600 . ?
C37 H37 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C30 H0AA 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
N4A C44A 0.96(4) . ?
C42 N3 1.120(6) . ?
C42 C43 1.454(7) . ?
C44B C45B 1.536(19) . ?
C44B N4B 1.28(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C45B H1 0.9600 . ?
C45B H45B 0.9600 . ?
C45B H2 0.9600 . ?
C45A H3 0.9600 . ?
C45A H4 0.9600 . ?
C45A H1AA 0.9600 . ?
C45A C44A 1.533(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Cu1 Br1 174.88(7) . . ?
C28 P1 C2 105.77(11) . . ?
C28 P1 C40 108.59(12) . . ?
C40 P1 C2 110.98(11) . . ?
C34 P1 C2 110.90(11) . . ?
C34 P1 C28 111.00(12) . . ?
C34 P1 C40 109.53(12) . . ?
O2 S1 O1 114.21(17) . . ?
O2 S1 C41 103.87(16) . . ?
O1 S1 C41 103.47(19) . . ?
O3 S1 O2 115.25(17) . . ?
O3 S1 O1 115.52(19) . . ?
O3 S1 C41 102.08(17) . . ?
C1 N2 C3 110.33(19) . . ?
C1 N2 C16 123.43(19) . . ?
C3 N2 C16 125.84(19) . . ?
C2 N1 C4 127.46(19) . . ?
C1 N1 C2 111.70(18) . . ?
C1 N1 C4 120.73(18) . . ?
C4 C9 C13 122.9(2) . . ?
C8 C9 C4 116.0(2) . . ?
C8 C9 C13 121.2(2) . . ?
N1 C2 P1 128.15(17) . . ?
C3 C2 P1 127.15(17) . . ?
C3 C2 N1 104.69(19) . . ?
C18 C17 C16 116.6(2) . . ?
C18 C17 C22 121.1(2) . . ?
C16 C17 C22 122.3(2) . . ?
N2 C1 Cu1 127.41(17) . . ?
N1 C1 Cu1 127.49(17) . . ?
N1 C1 N2 104.81(19) . . ?
N2 C3 Cl1 120.93(18) . . ?
C2 C3 Cl1 130.58(18) . . ?
C2 C3 N2 108.46(19) . . ?
C18 C19 H 119.3 . . ?
C20 C19 H 119.3 . . ?
C20 C19 C18 121.4(2) . . ?
C9 C4 N1 118.1(2) . . ?
C5 C4 N1 117.8(2) . . ?
C5 C4 C9 124.1(2) . . ?
C17 C18 HA 119.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 HA 119.7 . . ?
C17 C16 N2 118.6(2) . . ?
C17 C16 C21 124.2(2) . . ?
C21 C16 N2 117.2(2) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.5(3) . . ?
C7 C8 H8 119.2 . . ?
C33 C28 P1 118.92(19) . . ?
C29 C28 P1 121.1(2) . . ?
C29 C28 C33 120.0(2) . . ?
C9 C13 HB 108.0 . . ?
C9 C13 C15 111.7(2) . . ?
C9 C13 C14 111.9(2) . . ?
C15 C13 HB 108.0 . . ?
C15 C13 C14 109.2(2) . . ?
C14 C13 HB 108.0 . . ?
C4 C5 C10 122.3(2) . . ?
C6 C5 C4 116.3(2) . . ?
C6 C5 C10 121.4(2) . . ?
C16 C21 C25 122.2(2) . . ?
C20 C21 C16 116.6(2) . . ?
C20 C21 C25 121.2(2) . . ?
C17 C22 HC 107.6 . . ?
C24 C22 C17 111.1(2) . . ?
C24 C22 HC 107.6 . . ?
C24 C22 C23 110.6(2) . . ?
C23 C22 C17 112.0(2) . . ?
C23 C22 HC 107.6 . . ?
P1 C40 H40A 109.5 . . ?
P1 C40 H40B 109.5 . . ?
P1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 HD 119.8 . . ?
C21 C20 HD 119.8 . . ?
C39 C34 P1 117.8(2) . . ?
C35 C34 P1 122.4(2) . . ?
C35 C34 C39 119.8(2) . . ?
C28 C33 HE 120.1 . . ?
C32 C33 C28 119.8(3) . . ?
C32 C33 HE 120.1 . . ?
C13 C15 HF 109.5 . . ?
C13 C15 HG 109.5 . . ?
C13 C15 HH 109.5 . . ?
HF C15 HG 109.5 . . ?
HF C15 HH 109.5 . . ?
HG C15 HH 109.5 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C34 C39 H39 120.1 . . ?
C38 C39 C34 119.7(3) . . ?
C38 C39 H39 120.1 . . ?
C5 C10 H10 107.6 . . ?
C5 C10 C12 111.0(2) . . ?
C5 C10 C11 112.1(3) . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 110.7(2) . . ?
C11 C10 H10 107.6 . . ?
C21 C25 HI 108.0 . . ?
C21 C25 C26 110.9(2) . . ?
C21 C25 C27 111.2(3) . . ?
C26 C25 HI 108.0 . . ?
C26 C25 C27 110.7(2) . . ?
C27 C25 HI 108.0 . . ?
C28 C29 HJ 120.3 . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 HJ 120.3 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.3(3) . . ?
C36 C35 H35 120.3 . . ?
C13 C14 HK 109.5 . . ?
C13 C14 HL 109.5 . . ?
C13 C14 H14 109.5 . . ?
HK C14 HL 109.5 . . ?
HK C14 H14 109.5 . . ?
HL C14 H14 109.5 . . ?
C22 C24 HM 109.5 . . ?
C22 C24 HN 109.5 . . ?
C22 C24 HO 109.5 . . ?
HM C24 HN 109.5 . . ?
HM C24 HO 109.5 . . ?
HN C24 HO 109.5 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C33 C32 HP 120.2 . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 HP 120.2 . . ?
C32 C31 HQ 119.5 . . ?
C30 C31 C32 120.9(3) . . ?
C30 C31 HQ 119.5 . . ?
C22 C23 HR 109.5 . . ?
C22 C23 HS 109.5 . . ?
C22 C23 HT 109.5 . . ?
HR C23 HS 109.5 . . ?
HR C23 HT 109.5 . . ?
HS C23 HT 109.5 . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38 119.9 . . ?
C25 C26 HU 109.5 . . ?
C25 C26 HV 109.5 . . ?
C25 C26 HW 109.5 . . ?
HU C26 HV 109.5 . . ?
HU C26 HW 109.5 . . ?
HV C26 HW 109.5 . . ?
C25 C27 HX 109.5 . . ?
C25 C27 HY 109.5 . . ?
C25 C27 HZ 109.5 . . ?
HX C27 HY 109.5 . . ?
HX C27 HZ 109.5 . . ?
HY C27 HZ 109.5 . . ?
C36 C37 C38 120.3(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C29 C30 H0AA 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H0AA 119.9 . . ?
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 . . ?
F1 C41 S1 112.0(3) . . ?
F3 C41 S1 111.8(3) . . ?
F3 C41 F1 108.2(3) . . ?
F3 C41 F2 105.9(3) . . ?
F2 C41 S1 111.9(3) . . ?
F2 C41 F1 106.7(3) . . ?
N3 C42 C43 178.7(6) . . ?
N4B C44B C45B 157(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44B C45B H1 109.5 . . ?
C44B C45B H45B 109.5 . . ?
C44B C45B H2 109.5 . . ?
H1 C45B H45B 109.5 . . ?
H1 C45B H2 109.5 . . ?
H45B C45B H2 109.5 . . ?
H3 C45A H4 109.5 . . ?
H3 C45A H1AA 109.5 . . ?
H4 C45A H1AA 109.5 . . ?
C44A C45A H3 109.5 . . ?
C44A C45A H4 109.5 . . ?
C44A C45A H1AA 109.5 . . ?
N4A C44A C45A 160(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
P1 C2 C3 Cl1 3.7(4) . . . . ?
P1 C2 C3 N2 -178.45(17) . . . . ?
P1 C28 C33 C32 180.0(2) . . . . ?
P1 C28 C29 C30 179.6(2) . . . . ?
P1 C34 C39 C38 -178.5(2) . . . . ?
P1 C34 C35 C36 179.2(2) . . . . ?
N2 C16 C21 C20 -179.2(2) . . . . ?
N2 C16 C21 C25 2.5(3) . . . . ?
N1 C2 C3 Cl1 -177.54(19) . . . . ?
N1 C2 C3 N2 0.3(3) . . . . ?
N1 C4 C5 C6 -175.8(2) . . . . ?
N1 C4 C5 C10 2.6(3) . . . . ?
O2 S1 C41 F1 -62.3(3) . . . . ?
O2 S1 C41 F3 176.1(3) . . . . ?
O2 S1 C41 F2 57.5(3) . . . . ?
C9 C4 C5 C6 2.4(4) . . . . ?
C9 C4 C5 C10 -179.2(2) . . . . ?
C9 C8 C7 C6 1.0(5) . . . . ?
C2 P1 C28 C33 60.8(2) . . . . ?
C2 P1 C28 C29 -118.3(2) . . . . ?
C2 P1 C34 C39 -157.8(2) . . . . ?
C2 P1 C34 C35 23.7(2) . . . . ?
C2 N1 C1 Cu1 -173.83(16) . . . . ?
C2 N1 C1 N2 0.4(2) . . . . ?
C2 N1 C4 C9 97.3(3) . . . . ?
C2 N1 C4 C5 -84.3(3) . . . . ?
C17 C16 C21 C20 0.9(3) . . . . ?
C17 C16 C21 C25 -177.3(2) . . . . ?
C1 N2 C3 Cl1 178.01(17) . . . . ?
C1 N2 C3 C2 -0.1(3) . . . . ?
C1 N2 C16 C17 -99.5(3) . . . . ?
C1 N2 C16 C21 80.7(3) . . . . ?
C1 N1 C2 P1 178.29(17) . . . . ?
C1 N1 C2 C3 -0.4(3) . . . . ?
C1 N1 C4 C9 -86.9(3) . . . . ?
C1 N1 C4 C5 91.5(3) . . . . ?
O1 S1 C41 F1 57.3(3) . . . . ?
O1 S1 C41 F3 -64.4(3) . . . . ?
O1 S1 C41 F2 177.1(3) . . . . ?
C3 N2 C1 Cu1 174.03(17) . . . . ?
C3 N2 C1 N1 -0.2(2) . . . . ?
C3 N2 C16 C17 88.4(3) . . . . ?
C3 N2 C16 C21 -91.4(3) . . . . ?
O3 S1 C41 F1 177.6(3) . . . . ?
O3 S1 C41 F3 55.9(4) . . . . ?
O3 S1 C41 F2 -62.6(3) . . . . ?
C4 N1 C2 P1 -5.6(3) . . . . ?
C4 N1 C2 C3 175.7(2) . . . . ?
C4 N1 C1 Cu1 9.7(3) . . . . ?
C4 N1 C1 N2 -176.05(19) . . . . ?
C4 C9 C8 C7 1.2(4) . . . . ?
C4 C9 C13 C15 98.5(3) . . . . ?
C4 C9 C13 C14 -138.8(2) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C4 C5 C10 C12 -102.4(3) . . . . ?
C4 C5 C10 C11 133.2(3) . . . . ?
C18 C17 C16 N2 178.6(2) . . . . ?
C18 C17 C16 C21 -1.5(3) . . . . ?
C18 C17 C22 C24 -84.4(3) . . . . ?
C18 C17 C22 C23 39.9(3) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C16 N2 C1 Cu1 0.9(3) . . . . ?
C16 N2 C1 N1 -173.3(2) . . . . ?
C16 N2 C3 Cl1 -9.0(3) . . . . ?
C16 N2 C3 C2 172.9(2) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C16 C17 C22 C24 94.6(3) . . . . ?
C16 C17 C22 C23 -141.2(2) . . . . ?
C16 C21 C20 C19 0.2(4) . . . . ?
C16 C21 C25 C26 101.8(3) . . . . ?
C16 C21 C25 C27 -134.6(3) . . . . ?
C8 C9 C4 N1 175.3(2) . . . . ?
C8 C9 C4 C5 -3.0(4) . . . . ?
C8 C9 C13 C15 -81.1(3) . . . . ?
C8 C9 C13 C14 41.7(3) . . . . ?
C28 P1 C2 N1 -142.3(2) . . . . ?
C28 P1 C2 C3 36.1(3) . . . . ?
C28 P1 C34 C39 84.9(2) . . . . ?
C28 P1 C34 C35 -93.6(2) . . . . ?
C28 C33 C32 C31 0.8(4) . . . . ?
C28 C29 C30 C31 0.0(5) . . . . ?
C13 C9 C4 N1 -4.3(3) . . . . ?
C13 C9 C4 C5 177.4(2) . . . . ?
C13 C9 C8 C7 -179.2(3) . . . . ?
C5 C6 C7 C8 -1.6(5) . . . . ?
C22 C17 C18 C19 -180.0(2) . . . . ?
C22 C17 C16 N2 -0.4(3) . . . . ?
C22 C17 C16 C21 179.5(2) . . . . ?
C40 P1 C2 N1 -24.7(2) . . . . ?
C40 P1 C2 C3 153.7(2) . . . . ?
C40 P1 C28 C33 -58.4(2) . . . . ?
C40 P1 C28 C29 122.5(2) . . . . ?
C40 P1 C34 C39 -35.0(2) . . . . ?
C40 P1 C34 C35 146.5(2) . . . . ?
C20 C19 C18 C17 0.0(4) . . . . ?
C20 C21 C25 C26 -76.4(3) . . . . ?
C20 C21 C25 C27 47.3(3) . . . . ?
C34 P1 C2 N1 97.3(2) . . . . ?
C34 P1 C2 C3 -84.3(2) . . . . ?
C34 P1 C28 C33 -178.9(2) . . . . ?
C34 P1 C28 C29 2.1(3) . . . . ?
C34 C39 C38 C37 -1.2(5) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C33 C28 C29 C30 0.5(4) . . . . ?
C33 C32 C31 C30 -0.2(5) . . . . ?
C6 C5 C10 C12 75.9(3) . . . . ?
C6 C5 C10 C11 -48.5(3) . . . . ?
C39 C34 C35 C36 0.7(4) . . . . ?
C39 C38 C37 C36 1.5(5) . . . . ?
C10 C5 C6 C7 -178.5(3) . . . . ?
C25 C21 C20 C19 178.5(2) . . . . ?
C29 C28 C33 C32 -0.9(4) . . . . ?
C35 C34 C39 C38 0.1(4) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C32 C31 C30 C29 -0.2(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_original_sample_id jjw0318
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_21OTf
_database_code_depnum_ccdc_archive 'CCDC 1450353'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_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         'C39 H44 Au Cl2 F N2 P, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C41 H46 Au Cl4 F4 N2 O3 P S'
_chemical_formula_weight         1092.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8603(6)
_cell_length_b                   28.3452(14)
_cell_length_c                   13.1731(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.001(3)
_cell_angle_gamma                90
_cell_volume                     4425.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.212
_cell_measurement_theta_min      2.352
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.563
_exptl_absorpt_coefficient_mu    3.705
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0579 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.8479.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            70316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.665
_diffrn_reflns_theta_min         2.111
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11901
_reflns_number_total             14924
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         14924
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+4.3286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0697
_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
 Cl3-C41 = Cl4-C41 = Cl8-C43 = Cl7-C43 = Cl5-C42 = Cl6-C42
 1.77 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl4 \\sim Cl5 \\sim Cl6 \\sim Cl7 \\sim Cl8 \\sim C41 \\sim C43 \\sim
C42: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 1*[Sof(Cl3)+Sof(Cl4)+Sof(C41)+Sof(H41A)+Sof(H41B)]+1*[Sof(Cl5)+Sof(Cl6)+
 Sof(C42)+Sof(H42A)+Sof(H42B)]+1*[Sof(Cl7)+Sof(Cl8)+Sof(C43)+Sof(H43A)+
 Sof(H43B)]=1 with esd of 0.0001
 Sof(Cl3)=Sof(Cl4)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(C42)=Sof(H42A)=Sof(H42B)=FVAR(2)
 Sof(Cl7)=Sof(Cl8)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
5.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C43(H43A,H43B), C42(H42A,H42B)
5.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C7(H7), C39(H39), C6(H6), C33(H33), C29(H29), C8(H8), C35(H35),
 C32(H32), C18(H18), C38(H38), C19(H19), C30(H30), C20(H20), C31(H31), C37(H37)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_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
Au1 Au 0.06192(2) 0.70682(2) 0.45053(2) 0.01949(3) Uani 1 1 d . . . . .
P1 P 0.45551(5) 0.60108(2) 0.32661(5) 0.01729(12) Uani 1 1 d . . . . .
Cl1 Cl 0.53879(5) 0.70758(3) 0.45477(5) 0.02709(14) Uani 1 1 d . . . . .
S1 S 0.59690(7) 0.45698(3) 0.27162(5) 0.02896(15) Uani 1 1 d . . . . .
Cl2 Cl -0.11660(6) 0.72661(3) 0.49061(7) 0.03618(17) Uani 1 1 d . . . . .
F1 F 0.38204(13) 0.55670(6) 0.33906(12) 0.0233(3) Uani 1 1 d . . . . .
F2 F 0.80593(19) 0.47721(9) 0.23049(18) 0.0558(6) Uani 1 1 d . . . . .
O2 O 0.6401(2) 0.42045(8) 0.33736(16) 0.0346(5) Uani 1 1 d . . . . .
O3 O 0.5893(2) 0.50307(9) 0.31677(18) 0.0404(6) Uani 1 1 d . . . . .
N2 N 0.31379(17) 0.71068(8) 0.45571(16) 0.0191(4) Uani 1 1 d . . . . .
N1 N 0.25378(17) 0.65021(8) 0.37026(15) 0.0168(4) Uani 1 1 d . . . . .
F3 F 0.7305(2) 0.42464(10) 0.13311(16) 0.0611(7) Uani 1 1 d . . . . .
O1 O 0.5013(2) 0.44425(10) 0.20748(17) 0.0443(6) Uani 1 1 d . . . . .
F4 F 0.6842(2) 0.49698(11) 0.11384(19) 0.0714(8) Uani 1 1 d . . . . .
C1 C 0.2179(2) 0.68843(9) 0.42099(18) 0.0175(5) Uani 1 1 d . . . . .
C5 C 0.1256(2) 0.58251(9) 0.3740(2) 0.0202(5) Uani 1 1 d . . . . .
C17 C 0.3123(2) 0.74884(10) 0.6212(2) 0.0229(5) Uani 1 1 d . . . . .
C4 C 0.1746(2) 0.61875(9) 0.31779(19) 0.0175(4) Uani 1 1 d . . . . .
C10 C 0.1631(2) 0.57108(10) 0.4824(2) 0.0225(5) Uani 1 1 d . . . . .
H10 H 0.2317 0.5892 0.4990 0.027 Uiso 1 1 calc R . . . .
C36 C 0.7752(2) 0.61027(11) 0.4326(3) 0.0320(7) Uani 1 1 d . . . . .
H36 H 0.8465 0.6158 0.4078 0.038 Uiso 1 1 calc R . . . .
C7 C 0.0096(2) 0.56528(10) 0.2242(2) 0.0255(6) Uani 1 1 d . . . . .
H7 H -0.0477 0.5477 0.1927 0.031 Uiso 1 1 calc R . . . .
C16 C 0.3156(2) 0.75357(9) 0.5158(2) 0.0200(5) Uani 1 1 d . . . . .
C39 C 0.5632(2) 0.59326(11) 0.5095(2) 0.0265(6) Uani 1 1 d . . . . .
H39 H 0.4922 0.5877 0.5348 0.032 Uiso 1 1 calc R . . . .
C6 C 0.0407(2) 0.55653(10) 0.3245(2) 0.0249(5) Uani 1 1 d . . . . .
H6 H 0.0041 0.5329 0.3596 0.030 Uiso 1 1 calc R . . . .
C9 C 0.1471(2) 0.62836(9) 0.21588(19) 0.0185(5) Uani 1 1 d . . . . .
C13 C 0.2011(2) 0.66793(10) 0.15733(19) 0.0207(5) Uani 1 1 d . . . . .
H13 H 0.2735 0.6755 0.1916 0.025 Uiso 1 1 calc R . . . .
C11 C 0.0731(3) 0.58505(11) 0.5575(2) 0.0288(6) Uani 1 1 d . . . . .
H11A H 0.0576 0.6182 0.5512 0.043 Uiso 1 1 calc GR . . . .
H11B H 0.1001 0.5782 0.6255 0.043 Uiso 1 1 calc GR . . . .
H11C H 0.0053 0.5675 0.5428 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.3723(2) 0.64757(9) 0.37420(19) 0.0183(5) Uani 1 1 d . . . . .
C12 C 0.1913(3) 0.51833(10) 0.4933(2) 0.0285(6) Uani 1 1 d . . . . .
H12A H 0.1242 0.5000 0.4811 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.2210 0.5122 0.5608 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.2465 0.5098 0.4449 0.043 Uiso 1 1 calc GR . . . .
C33 C 0.5040(2) 0.65255(10) 0.1589(2) 0.0244(5) Uani 1 1 d . . . . .
H33 H 0.5053 0.6786 0.2018 0.029 Uiso 1 1 calc R . . . .
C29 C 0.4775(2) 0.56815(10) 0.1332(2) 0.0256(6) Uani 1 1 d . . . . .
H29 H 0.4615 0.5384 0.1586 0.031 Uiso 1 1 calc R . . . .
C21 C 0.3210(2) 0.79667(10) 0.4644(2) 0.0236(5) Uani 1 1 d . . . . .
C34 C 0.5771(2) 0.59834(9) 0.4052(2) 0.0201(5) Uani 1 1 d . . . . .
C8 C 0.0634(2) 0.60005(10) 0.1704(2) 0.0235(5) Uani 1 1 d . . . . .
H8 H 0.0432 0.6047 0.1023 0.028 Uiso 1 1 calc R . . . .
C3 C 0.4076(2) 0.68641(10) 0.42761(19) 0.0191(5) Uani 1 1 d . . . . .
C22 C 0.3094(2) 0.70138(11) 0.6742(2) 0.0265(6) Uani 1 1 d . . . . .
H22 H 0.3031 0.6769 0.6217 0.032 Uiso 1 1 calc R . . . .
C35 C 0.6829(2) 0.60598(10) 0.3658(2) 0.0247(5) Uani 1 1 d . . . . .
H35 H 0.6915 0.6082 0.2961 0.030 Uiso 1 1 calc R . . . .
C28 C 0.4792(2) 0.60772(9) 0.19670(19) 0.0202(5) Uani 1 1 d . . . . .
C32 C 0.5266(2) 0.65773(11) 0.0577(2) 0.0281(6) Uani 1 1 d . . . . .
H32 H 0.5434 0.6873 0.0318 0.034 Uiso 1 1 calc R . . . .
C18 C 0.3138(2) 0.79089(11) 0.6768(2) 0.0290(6) Uani 1 1 d . . . . .
H18 H 0.3113 0.7897 0.7472 0.035 Uiso 1 1 calc R . . . .
C14 C 0.1272(3) 0.71233(10) 0.1582(2) 0.0295(6) Uani 1 1 d . . . . .
H14A H 0.0573 0.7063 0.1215 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.1659 0.7379 0.1266 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.1121 0.7206 0.2271 0.044 Uiso 1 1 calc GR . . . .
C38 C 0.6576(3) 0.59671(12) 0.5747(2) 0.0335(7) Uani 1 1 d . . . . .
H38 H 0.6506 0.5925 0.6442 0.040 Uiso 1 1 calc R . . . .
C19 C 0.3188(2) 0.83415(11) 0.6289(3) 0.0319(7) Uani 1 1 d . . . . .
H19 H 0.3197 0.8616 0.6675 0.038 Uiso 1 1 calc R . . . .
C25 C 0.3241(3) 0.79969(11) 0.3497(2) 0.0305(6) Uani 1 1 d . . . . .
H25 H 0.3256 0.7675 0.3228 0.037 Uiso 1 1 calc R . . . .
C30 C 0.5000(3) 0.57419(11) 0.0319(2) 0.0304(6) Uani 1 1 d . . . . .
H30 H 0.4989 0.5483 -0.0114 0.037 Uiso 1 1 calc R . . . .
C20 C 0.3225(2) 0.83725(11) 0.5245(3) 0.0299(6) Uani 1 1 d . . . . .
H20 H 0.3261 0.8667 0.4938 0.036 Uiso 1 1 calc R . . . .
C31 C 0.5241(2) 0.61845(12) -0.0054(2) 0.0294(6) Uani 1 1 d . . . . .
H31 H 0.5388 0.6220 -0.0739 0.035 Uiso 1 1 calc R . . . .
C15 C 0.2244(3) 0.65390(12) 0.0478(2) 0.0291(6) Uani 1 1 d . . . . .
H15A H 0.2669 0.6251 0.0478 0.044 Uiso 1 1 calc GR . . . .
H15B H 0.2667 0.6784 0.0163 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.1541 0.6494 0.0106 0.044 Uiso 1 1 calc GR . . . .
C37 C 0.7615(3) 0.60638(12) 0.5358(3) 0.0367(8) Uani 1 1 d . . . . .
H37 H 0.8236 0.6104 0.5801 0.044 Uiso 1 1 calc R . . . .
C24 C 0.4197(3) 0.69291(12) 0.7358(3) 0.0362(7) Uani 1 1 d . . . . .
H24A H 0.4821 0.6938 0.6913 0.054 Uiso 1 1 calc GR . . . .
H24B H 0.4170 0.6626 0.7683 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.4292 0.7171 0.7865 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.2071(3) 0.69717(15) 0.7400(3) 0.0458(9) Uani 1 1 d . . . . .
H23A H 0.2144 0.7189 0.7957 0.069 Uiso 1 1 calc GR . . . .
H23B H 0.2022 0.6656 0.7657 0.069 Uiso 1 1 calc GR . . . .
H23C H 0.1400 0.7044 0.7000 0.069 Uiso 1 1 calc GR . . . .
C26 C 0.2191(3) 0.82410(13) 0.3054(3) 0.0376(7) Uani 1 1 d . . . . .
H26A H 0.1531 0.8077 0.3267 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.2208 0.8238 0.2326 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.2172 0.8561 0.3290 0.056 Uiso 1 1 calc GR . . . .
C40 C 0.7099(3) 0.46398(14) 0.1829(3) 0.0407(8) Uani 1 1 d . . . . .
C27 C 0.4317(3) 0.82502(18) 0.3174(3) 0.0570(12) Uani 1 1 d . . . . .
H27A H 0.4307 0.8571 0.3408 0.085 Uiso 1 1 calc GR . . . .
H27B H 0.4350 0.8246 0.2447 0.085 Uiso 1 1 calc GR . . . .
H27C H 0.4967 0.8092 0.3466 0.085 Uiso 1 1 calc GR . . . .
Cl3 Cl 0.1140(2) 0.44453(7) 0.24171(17) 0.0373(5) Uani 0.398(2) 1 d D U P A 1
Cl4 Cl 0.2274(3) 0.48458(17) 0.0715(2) 0.0607(10) Uani 0.398(2) 1 d D U P A 1
Cl5 Cl 0.1944(5) 0.46026(16) 0.2249(3) 0.0726(16) Uani 0.358(2) 1 d D U P B 2
Cl6 Cl 0.0849(3) 0.47634(12) 0.0295(2) 0.0598(9) Uani 0.358(2) 1 d D U P B 2
Cl7 Cl 0.2707(4) 0.46380(15) 0.1451(3) 0.0488(11) Uani 0.243(2) 1 d D U P C 3
Cl8 Cl 0.0289(3) 0.45174(15) 0.0985(3) 0.0516(11) Uani 0.243(2) 1 d D U P C 3
C41 C 0.2233(7) 0.4814(3) 0.2018(8) 0.033(2) Uani 0.398(2) 1 d D U P A 1
H41A H 0.2127 0.5129 0.2290 0.039 Uiso 0.398(2) 1 calc R . P A 1
H41B H 0.2949 0.4695 0.2288 0.039 Uiso 0.398(2) 1 calc R . P A 1
C43 C 0.1553(11) 0.4781(7) 0.0614(14) 0.048(5) Uani 0.243(2) 1 d D U P C 3
H43A H 0.1458 0.5121 0.0596 0.058 Uiso 0.243(2) 1 calc R . P C 3
H43B H 0.1718 0.4677 -0.0066 0.058 Uiso 0.243(2) 1 calc R . P C 3
C42 C 0.1994(13) 0.4872(6) 0.1085(10) 0.061(4) Uani 0.358(2) 1 d D U P B 2
H42A H 0.2059 0.5210 0.1188 0.073 Uiso 0.358(2) 1 calc R . P B 2
H42B H 0.2668 0.4767 0.0754 0.073 Uiso 0.358(2) 1 calc R . P B 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
Au1 Cl2 2.2703(7) . ?
Au1 C1 1.973(2) . ?
P1 F1 1.5422(17) . ?
P1 C2 1.774(3) . ?
P1 C34 1.748(3) . ?
P1 C28 1.754(3) . ?
Cl1 C3 1.694(3) . ?
S1 O2 1.433(2) . ?
S1 O3 1.440(2) . ?
S1 O1 1.436(2) . ?
S1 C40 1.820(3) . ?
F2 C40 1.334(4) . ?
N2 C1 1.366(3) . ?
N2 C16 1.451(3) . ?
N2 C3 1.370(3) . ?
N1 C1 1.350(3) . ?
N1 C4 1.452(3) . ?
N1 C2 1.407(3) . ?
F3 C40 1.321(4) . ?
F4 C40 1.333(4) . ?
C5 C4 1.404(4) . ?
C5 C10 1.517(4) . ?
C5 C6 1.391(4) . ?
C17 C16 1.397(4) . ?
C17 C22 1.516(4) . ?
C17 C18 1.399(4) . ?
C4 C9 1.397(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.532(4) . ?
C10 C12 1.538(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.385(4) . ?
C36 C37 1.380(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.382(4) . ?
C7 C8 1.382(4) . ?
C16 C21 1.399(4) . ?
C39 H39 0.9300 . ?
C39 C34 1.396(4) . ?
C39 C38 1.390(4) . ?
C6 H6 0.9300 . ?
C9 C13 1.516(4) . ?
C9 C8 1.395(4) . ?
C13 H13 0.9800 . ?
C13 C14 1.534(4) . ?
C13 C15 1.531(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C2 C3 1.365(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C28 1.400(4) . ?
C33 C32 1.377(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.399(4) . ?
C29 C30 1.380(4) . ?
C21 C25 1.515(4) . ?
C21 C20 1.396(4) . ?
C34 C35 1.392(4) . ?
C8 H8 0.9300 . ?
C22 H22 0.9800 . ?
C22 C24 1.535(4) . ?
C22 C23 1.520(4) . ?
C35 H35 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.390(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C37 1.378(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(5) . ?
C25 H25 0.9800 . ?
C25 C26 1.523(4) . ?
C25 C27 1.537(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(4) . ?
C20 H20 0.9300 . ?
C31 H31 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C37 H37 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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 . ?
Cl3 C41 1.761(9) . ?
Cl4 C41 1.721(10) . ?
Cl5 C42 1.716(14) . ?
Cl6 C42 1.710(14) . ?
Cl7 C43 1.774(12) . ?
Cl8 C43 1.761(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Cl2 177.74(8) . . ?
F1 P1 C2 104.17(10) . . ?
F1 P1 C34 111.00(11) . . ?
F1 P1 C28 107.56(11) . . ?
C34 P1 C2 106.35(12) . . ?
C34 P1 C28 115.21(13) . . ?
C28 P1 C2 112.03(12) . . ?
O2 S1 O3 115.62(14) . . ?
O2 S1 O1 115.61(16) . . ?
O2 S1 C40 102.17(15) . . ?
O3 S1 C40 102.99(17) . . ?
O1 S1 O3 114.29(16) . . ?
O1 S1 C40 103.53(16) . . ?
C1 N2 C16 124.5(2) . . ?
C1 N2 C3 110.6(2) . . ?
C3 N2 C16 124.9(2) . . ?
C1 N1 C4 121.2(2) . . ?
C1 N1 C2 110.9(2) . . ?
C2 N1 C4 127.8(2) . . ?
N2 C1 Au1 125.98(18) . . ?
N1 C1 Au1 128.61(18) . . ?
N1 C1 N2 105.2(2) . . ?
C4 C5 C10 122.7(2) . . ?
C6 C5 C4 116.5(2) . . ?
C6 C5 C10 120.8(2) . . ?
C16 C17 C22 123.0(2) . . ?
C16 C17 C18 116.0(3) . . ?
C18 C17 C22 121.0(3) . . ?
C5 C4 N1 118.1(2) . . ?
C9 C4 N1 117.6(2) . . ?
C9 C4 C5 124.2(2) . . ?
C5 C10 H10 108.2 . . ?
C5 C10 C11 111.4(2) . . ?
C5 C10 C12 110.6(2) . . ?
C11 C10 H10 108.2 . . ?
C11 C10 C12 110.2(2) . . ?
C12 C10 H10 108.2 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C17 C16 N2 117.5(2) . . ?
C17 C16 C21 124.6(2) . . ?
C21 C16 N2 117.9(2) . . ?
C34 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C38 C39 C34 118.7(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C4 C9 C13 123.0(2) . . ?
C8 C9 C4 116.0(2) . . ?
C8 C9 C13 121.0(2) . . ?
C9 C13 H13 107.9 . . ?
C9 C13 C14 110.6(2) . . ?
C9 C13 C15 112.4(2) . . ?
C14 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C15 C13 C14 110.0(2) . . ?
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 . . ?
N1 C2 P1 126.44(19) . . ?
C3 C2 P1 128.09(19) . . ?
C3 C2 N1 105.3(2) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C28 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C28 119.5(3) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C30 C29 C28 118.6(3) . . ?
C16 C21 C25 122.4(2) . . ?
C20 C21 C16 116.4(3) . . ?
C20 C21 C25 121.2(3) . . ?
C39 C34 P1 117.7(2) . . ?
C35 C34 P1 120.6(2) . . ?
C35 C34 C39 121.4(3) . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
N2 C3 Cl1 120.9(2) . . ?
C2 C3 Cl1 131.1(2) . . ?
C2 C3 N2 107.9(2) . . ?
C17 C22 H22 107.7 . . ?
C17 C22 C24 110.4(2) . . ?
C17 C22 C23 111.3(3) . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C23 C22 C24 111.7(3) . . ?
C36 C35 C34 118.7(3) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C33 C28 P1 119.2(2) . . ?
C29 C28 P1 119.9(2) . . ?
C29 C28 C33 120.9(2) . . ?
C33 C32 H32 120.2 . . ?
C33 C32 C31 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C39 C38 H38 120.2 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38 120.2 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C21 C25 H25 108.0 . . ?
C21 C25 C26 111.1(2) . . ?
C21 C25 C27 110.6(3) . . ?
C26 C25 H25 108.0 . . ?
C26 C25 C27 111.0(3) . . ?
C27 C25 H25 108.0 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 121.0(3) . . ?
C30 C31 H31 119.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.3(3) . . ?
C38 C37 H37 119.3 . . ?
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 . . ?
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 . . ?
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 . . ?
F2 C40 S1 111.4(2) . . ?
F3 C40 S1 112.3(3) . . ?
F3 C40 F2 107.6(3) . . ?
F3 C40 F4 107.2(3) . . ?
F4 C40 S1 111.0(3) . . ?
F4 C40 F2 107.1(3) . . ?
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 . . ?
Cl3 C41 H41A 109.2 . . ?
Cl3 C41 H41B 109.2 . . ?
Cl4 C41 Cl3 112.0(5) . . ?
Cl4 C41 H41A 109.2 . . ?
Cl4 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
Cl7 C43 H43A 109.2 . . ?
Cl7 C43 H43B 109.2 . . ?
Cl8 C43 Cl7 112.1(7) . . ?
Cl8 C43 H43A 109.2 . . ?
Cl8 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
Cl5 C42 H42A 108.7 . . ?
Cl5 C42 H42B 108.7 . . ?
Cl6 C42 Cl5 114.3(9) . . ?
Cl6 C42 H42A 108.7 . . ?
Cl6 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C2 C3 Cl1 8.4(4) . . . . ?
P1 C2 C3 N2 -175.11(19) . . . . ?
P1 C34 C35 C36 170.8(2) . . . . ?
F1 P1 C2 N1 -31.4(2) . . . . ?
F1 P1 C2 C3 143.9(2) . . . . ?
F1 P1 C34 C39 -57.7(2) . . . . ?
F1 P1 C34 C35 128.9(2) . . . . ?
F1 P1 C28 C33 155.6(2) . . . . ?
F1 P1 C28 C29 -27.0(2) . . . . ?
O2 S1 C40 F2 -61.2(3) . . . . ?
O2 S1 C40 F3 59.6(3) . . . . ?
O2 S1 C40 F4 179.5(3) . . . . ?
O3 S1 C40 F2 59.1(3) . . . . ?
O3 S1 C40 F3 179.8(2) . . . . ?
O3 S1 C40 F4 -60.2(3) . . . . ?
N2 C16 C21 C25 0.4(4) . . . . ?
N2 C16 C21 C20 179.9(2) . . . . ?
N1 C4 C9 C13 3.7(4) . . . . ?
N1 C4 C9 C8 -174.5(2) . . . . ?
N1 C2 C3 Cl1 -175.5(2) . . . . ?
N1 C2 C3 N2 1.0(3) . . . . ?
O1 S1 C40 F2 178.4(3) . . . . ?
O1 S1 C40 F3 -60.9(3) . . . . ?
O1 S1 C40 F4 59.1(3) . . . . ?
C1 N2 C16 C17 88.1(3) . . . . ?
C1 N2 C16 C21 -92.2(3) . . . . ?
C1 N2 C3 Cl1 176.56(19) . . . . ?
C1 N2 C3 C2 -0.3(3) . . . . ?
C1 N1 C4 C5 -85.3(3) . . . . ?
C1 N1 C4 C9 90.9(3) . . . . ?
C1 N1 C2 P1 174.85(19) . . . . ?
C1 N1 C2 C3 -1.3(3) . . . . ?
C5 C4 C9 C13 179.7(2) . . . . ?
C5 C4 C9 C8 1.5(4) . . . . ?
C17 C16 C21 C25 -179.9(3) . . . . ?
C17 C16 C21 C20 -0.4(4) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C4 N1 C1 Au1 7.7(3) . . . . ?
C4 N1 C1 N2 -177.0(2) . . . . ?
C4 N1 C2 P1 -7.2(4) . . . . ?
C4 N1 C2 C3 176.6(2) . . . . ?
C4 C5 C10 C11 109.7(3) . . . . ?
C4 C5 C10 C12 -127.4(3) . . . . ?
C4 C5 C6 C7 2.1(4) . . . . ?
C4 C9 C13 C14 -95.5(3) . . . . ?
C4 C9 C13 C15 141.1(2) . . . . ?
C4 C9 C8 C7 1.3(4) . . . . ?
C10 C5 C4 N1 -8.2(4) . . . . ?
C10 C5 C4 C9 175.9(2) . . . . ?
C10 C5 C6 C7 -176.9(3) . . . . ?
C16 N2 C1 Au1 -3.8(4) . . . . ?
C16 N2 C1 N1 -179.3(2) . . . . ?
C16 N2 C3 Cl1 -4.6(4) . . . . ?
C16 N2 C3 C2 178.5(2) . . . . ?
C16 C17 C22 C24 112.3(3) . . . . ?
C16 C17 C22 C23 -123.1(3) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C16 C21 C25 C26 115.4(3) . . . . ?
C16 C21 C25 C27 -120.9(3) . . . . ?
C16 C21 C20 C19 0.0(4) . . . . ?
C39 C34 C35 C36 -2.3(4) . . . . ?
C39 C38 C37 C36 -3.5(5) . . . . ?
C6 C5 C4 N1 172.8(2) . . . . ?
C6 C5 C4 C9 -3.2(4) . . . . ?
C6 C5 C10 C11 -71.3(3) . . . . ?
C6 C5 C10 C12 51.6(3) . . . . ?
C6 C7 C8 C9 -2.3(4) . . . . ?
C13 C9 C8 C7 -176.9(2) . . . . ?
C2 P1 C34 C39 55.0(3) . . . . ?
C2 P1 C34 C35 -118.4(2) . . . . ?
C2 P1 C28 C33 41.7(3) . . . . ?
C2 P1 C28 C29 -140.9(2) . . . . ?
C2 N1 C1 Au1 -174.23(18) . . . . ?
C2 N1 C1 N2 1.1(3) . . . . ?
C2 N1 C4 C5 96.9(3) . . . . ?
C2 N1 C4 C9 -86.8(3) . . . . ?
C33 C32 C31 C30 -0.4(4) . . . . ?
C29 C30 C31 C32 0.2(5) . . . . ?
C34 P1 C2 N1 -148.7(2) . . . . ?
C34 P1 C2 C3 26.6(3) . . . . ?
C34 P1 C28 C33 -80.1(2) . . . . ?
C34 P1 C28 C29 97.4(2) . . . . ?
C34 C39 C38 C37 1.9(5) . . . . ?
C8 C7 C6 C5 0.5(4) . . . . ?
C8 C9 C13 C14 82.6(3) . . . . ?
C8 C9 C13 C15 -40.8(3) . . . . ?
C3 N2 C1 Au1 175.02(18) . . . . ?
C3 N2 C1 N1 -0.5(3) . . . . ?
C3 N2 C16 C17 -90.6(3) . . . . ?
C3 N2 C16 C21 89.1(3) . . . . ?
C22 C17 C16 N2 1.2(4) . . . . ?
C22 C17 C16 C21 -178.5(2) . . . . ?
C22 C17 C18 C19 178.7(3) . . . . ?
C35 C36 C37 C38 2.1(5) . . . . ?
C28 P1 C2 N1 84.6(2) . . . . ?
C28 P1 C2 C3 -100.1(3) . . . . ?
C28 P1 C34 C39 179.7(2) . . . . ?
C28 P1 C34 C35 6.3(3) . . . . ?
C28 C33 C32 C31 0.2(4) . . . . ?
C28 C29 C30 C31 0.3(5) . . . . ?
C32 C33 C28 P1 177.7(2) . . . . ?
C32 C33 C28 C29 0.3(4) . . . . ?
C18 C17 C16 N2 -179.8(2) . . . . ?
C18 C17 C16 C21 0.6(4) . . . . ?
C18 C17 C22 C24 -66.7(3) . . . . ?
C18 C17 C22 C23 58.0(4) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C38 C39 C34 P1 -172.3(2) . . . . ?
C38 C39 C34 C35 1.0(4) . . . . ?
C25 C21 C20 C19 179.5(3) . . . . ?
C30 C29 C28 P1 -177.9(2) . . . . ?
C30 C29 C28 C33 -0.5(4) . . . . ?
C20 C21 C25 C26 -64.0(4) . . . . ?
C20 C21 C25 C27 59.6(4) . . . . ?
C37 C36 C35 C34 0.8(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_original_sample_id jjw0319
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_23OTf
_database_code_depnum_ccdc_archive 'CCDC 1450354'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_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         'C48 H59 Cl2 N2 P Rh, C F3 O3 S, C4 H10 O'
_chemical_formula_sum            'C53 H69 Cl2 F3 N2 O4 P Rh S'
_chemical_formula_weight         1091.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C104 H142 Cl4 F6 N8 O6 P2 Rh2 S2 '
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'
Rh Rh 0.0927 3.6045 '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                   10.8203(3)
_cell_length_b                   14.3026(4)
_cell_length_c                   18.3756(2)
_cell_angle_alpha                71.9557(17)
_cell_angle_beta                 88.5118(16)
_cell_angle_gamma                78.384(2)
_cell_volume                     2646.53(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14661
_cell_measurement_temperature    100.1(2)
_cell_measurement_theta_max      76.3330
_cell_measurement_theta_min      3.3170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.647
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.660
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0191
-1 0 0 0.0454
0 -5 4 0.0586
1 0 0 0.0454
0 5 -2 0.0503
0 4 5 0.0396
0 -3 -5 0.0396
0 0 1 0.0191

_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.038
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
0.0014 -0.0003 -1.0001 -0.0219 -0.0547 0.0657
-0.9995 0.0007 -0.0028 0.0716 0.0800 0.0981
-0.0133 -5.0023 4.0020 0.5231 -0.0209 -0.5587
0.9995 -0.0007 0.0028 -0.0716 -0.0800 -0.0981
0.0106 5.0029 -2.0017 -0.4794 0.1303 0.4274
-0.0002 4.2048 4.9995 -0.2566 0.4750 -0.0797
0.0021 -3.0039 -4.9999 0.1521 -0.4174 0.1507
-0.0014 0.0003 1.0001 0.0219 0.0547 -0.0657

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26966
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.617
_diffrn_reflns_theta_min         2.531
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  17.00   0.50    2.00    --  -38.50  38.00 -90.00  148
  2  ω     85.00 112.00   0.50    2.00    --   42.75  57.00   0.00   54
  3  ω    104.00 147.00   0.50    6.00    --  111.00  30.00  30.00   86
  4  ω    120.00 169.00   0.50    6.00    --  111.00  15.00 -60.00   98
  5  ω    105.00 171.00   0.50    6.00    --  111.00  45.00-150.00  132
  6  ω    103.00 178.00   0.50    6.00    --  111.00  77.00 -60.00  150
  7  ω     95.00 126.00   0.50    6.00    --  111.00 125.00-120.00   62
  8  ω     88.00 123.00   0.50    6.00    --  111.00  45.00   0.00   70
  9  ω     86.00 178.00   0.50    6.00    --  111.00  77.00  60.00  184
 10  ω    113.00 178.00   0.50    6.00    --  111.00  77.00 150.00  130
 11  ω    105.00 134.00   0.50    6.00    --  111.00 -61.00 -30.00   58
 12  ω     87.00 121.00   0.50    6.00    --  111.00-125.00-120.00   68
 13  ω     88.00 115.00   0.50    6.00    --  111.00 -77.00-180.00   54
 14  ω     71.00 118.00   0.50    6.00    --  111.00-125.00-150.00   94
 15  ω     77.00 121.00   0.50    6.00    --  111.00-125.00 -90.00   88
 16  ω     67.00 121.00   0.50    6.00    --  111.00-125.00 -30.00  108
 17  ω     62.00 120.00   0.50    6.00    --  111.00-125.00  60.00  116
 18  ω     75.00 134.00   0.50    6.00    --  111.00 -45.00  30.00  118
 19  ω     70.00 116.00   0.50    6.00    --  111.00  15.00 -60.00   92
 20  ω     52.00  79.00   0.50    6.00    --  111.00 -77.00-180.00   54
 21  ω     40.00  66.00   0.50    6.00    --  111.00-125.00-120.00   52
 22  ω     32.00 103.00   0.50    6.00    --  111.00 -95.00 -30.00  142
 23  ω     54.00  81.00   0.50    6.00    --  111.00 -95.00   0.00   54
 24  ω     36.00  96.00   0.50    6.00    --  111.00 -95.00  60.00  120
 25  ω     42.00 121.00   0.50    6.00    --  111.00-125.00 150.00  158
 26  ω     41.00 130.00   0.50    6.00    --  111.00 -45.00 150.00  178
 27  ω     34.00  73.00   0.50    2.00    --   42.75 -99.00 150.00   78
 28  ω     31.00  81.00   0.50    6.00    --  111.00 -95.00 150.00  100
 29  ω    -62.00  32.00   0.50    2.00    --  -38.50  57.00 120.00  188
 30  ω    -85.00  -3.00   0.50    2.00    --  -38.50 125.00-120.00  164
 31  ω   -108.00 -13.00   0.50    2.00    --  -38.50 -57.00 -30.00  190
;
_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      -0.0717266000
_diffrn_orient_matrix_UB_12      -0.0869513000
_diffrn_orient_matrix_UB_13      0.0217958000
_diffrn_orient_matrix_UB_21      -0.0802047000
_diffrn_orient_matrix_UB_22      0.0480567000
_diffrn_orient_matrix_UB_23      0.0545848000
_diffrn_orient_matrix_UB_31      -0.0978903000
_diffrn_orient_matrix_UB_32      0.0593023000
_diffrn_orient_matrix_UB_33      -0.0658176000
_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                9934
_reflns_number_total             10839
_reflns_odcompleteness_completeness 98.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.827
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²+1.0759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1086
_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.a Ternary CH refined with riding coordinates:
 C41(H41), C10(H10), C25(H25), C42(H42), C22(H22), C13(H13), C45(H45), C46(H46)
2.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C47(H47A,H47B), C43(H43A,H43B), C44(H44A,H44B), C50(H50A,
 H50B), C52(H52A,H52B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C33(H33), C29(H29), C20(H20), C39(H39), C38(H38), C30(H30), C35(H35),
 C31(H31), C19(H19), C8(H8), C7(H7), C18(H18), C32(H32), C37(H37), C36(H36)
2.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C12(H12A,H12B,
 H12C), C24(H24A,H24B,H24C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C14(H14A,
 H14B,H14C), C26(H26A,H26B,H26C), C53(H53A,H53B,H53C), C51(H51A,H51B,H51C)
;
_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
Rh1 Rh 0.51231(2) 1.06892(2) 0.22522(2) 0.01430(7) Uani 1 1 d . . . . .
Cl2 Cl 0.54802(5) 1.03982(4) 0.10571(3) 0.01944(12) Uani 1 1 d . . . . .
Cl1 Cl 0.21655(5) 0.77997(4) 0.23649(3) 0.02111(12) Uani 1 1 d . . . . .
S1 S 0.86254(5) 0.31912(4) 0.38041(3) 0.01921(12) Uani 1 1 d . . . . .
P1 P 0.51855(5) 0.63679(4) 0.29704(3) 0.01437(12) Uani 1 1 d . . . . .
F1 F 0.93195(17) 0.46610(13) 0.27159(10) 0.0333(4) Uani 1 1 d . . . . .
F2 F 0.90068(18) 0.34456(16) 0.23362(10) 0.0369(4) Uani 1 1 d . . . . .
F3 F 1.06862(16) 0.32649(15) 0.30120(12) 0.0381(4) Uani 1 1 d . . . . .
O2 O 0.73098(16) 0.35789(14) 0.35611(10) 0.0223(4) Uani 1 1 d . . . . .
O3 O 0.90152(19) 0.21220(15) 0.39961(12) 0.0299(4) Uani 1 1 d . . . . .
N1 N 0.53031(18) 0.83837(15) 0.29028(10) 0.0135(4) Uani 1 1 d . . . . .
O1 O 0.9086(2) 0.36536(17) 0.43104(11) 0.0330(5) Uani 1 1 d . . . . .
N2 N 0.34339(18) 0.92023(15) 0.24357(10) 0.0143(4) Uani 1 1 d . . . . .
O4 O 0.1728(2) 0.52205(19) 0.04362(12) 0.0388(5) Uani 1 1 d . . . . .
C1 C 0.4602(2) 0.93308(17) 0.26225(12) 0.0132(4) Uani 1 1 d . . . . .
C4 C 0.6474(2) 0.81199(17) 0.33632(12) 0.0147(4) Uani 1 1 d . . . . .
C16 C 0.2273(2) 0.99609(17) 0.22300(13) 0.0156(4) Uani 1 1 d . . . . .
C6 C 0.8722(2) 0.7796(2) 0.34907(15) 0.0246(5) Uani 1 1 d . . . . .
H6 H 0.9508 0.7764 0.3273 0.030 Uiso 1 1 calc R . . . .
C41 C 0.4548(2) 1.11634(19) 0.32204(13) 0.0184(5) Uani 1 1 d . . . . .
H41 H 0.4008 1.0757 0.3559 0.022 Uiso 1 1 calc R . . . .
C21 C 0.1598(2) 1.02133(18) 0.28323(14) 0.0176(4) Uani 1 1 d . . . . .
C10 C 0.7790(2) 0.83170(19) 0.21508(13) 0.0180(4) Uani 1 1 d . . . . .
H10 H 0.6948 0.8519 0.1899 0.022 Uiso 1 1 calc R . . . .
C5 C 0.7636(2) 0.80855(18) 0.30103(13) 0.0173(4) Uani 1 1 d . . . . .
C33 C 0.3451(2) 0.5187(2) 0.29491(15) 0.0235(5) Uani 1 1 d . . . . .
H33 H 0.3854 0.5075 0.2522 0.028 Uiso 1 1 calc R . . . .
C34 C 0.5564(2) 0.62746(19) 0.20367(13) 0.0176(4) Uani 1 1 d . . . . .
C25 C 0.2034(2) 0.97265(19) 0.36716(13) 0.0193(5) Uani 1 1 d . . . . .
H25 H 0.2956 0.9516 0.3693 0.023 Uiso 1 1 calc R . . . .
C9 C 0.6375(2) 0.78731(18) 0.41645(13) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.4607(2) 0.76622(17) 0.28737(12) 0.0145(4) Uani 1 1 d . . . . .
C29 C 0.3301(2) 0.5910(2) 0.39843(14) 0.0212(5) Uani 1 1 d . . . . .
H29 H 0.3610 0.6284 0.4244 0.025 Uiso 1 1 calc R . . . .
C20 C 0.0441(2) 1.0890(2) 0.26401(15) 0.0244(5) Uani 1 1 d . . . . .
H20 H -0.0016 1.1095 0.3019 0.029 Uiso 1 1 calc R . . . .
C42 C 0.5834(2) 1.0703(2) 0.33011(14) 0.0212(5) Uani 1 1 d . . . . .
H42 H 0.6019 1.0040 0.3690 0.025 Uiso 1 1 calc R . . . .
C39 C 0.5207(2) 0.7101(2) 0.13789(14) 0.0217(5) Uani 1 1 d . . . . .
H39 H 0.4783 0.7715 0.1422 0.026 Uiso 1 1 calc R . . . .
C40 C 0.6532(2) 0.58100(18) 0.36121(13) 0.0181(4) Uani 1 1 d . . . . .
H40A H 0.6782 0.5112 0.3653 0.027 Uiso 1 1 calc GR . . . .
H40B H 0.6324 0.5874 0.4108 0.027 Uiso 1 1 calc GR . . . .
H40C H 0.7214 0.6144 0.3420 0.027 Uiso 1 1 calc GR . . . .
C17 C 0.1819(2) 1.03286(19) 0.14635(13) 0.0184(4) Uani 1 1 d . . . . .
C38 C 0.5490(3) 0.6998(2) 0.06613(15) 0.0282(6) Uani 1 1 d . . . . .
H38 H 0.5254 0.7544 0.0223 0.034 Uiso 1 1 calc R . . . .
C28 C 0.3900(2) 0.57561(18) 0.33327(13) 0.0172(4) Uani 1 1 d . . . . .
C30 C 0.2247(2) 0.5505(2) 0.42414(15) 0.0234(5) Uani 1 1 d . . . . .
H30 H 0.1852 0.5604 0.4675 0.028 Uiso 1 1 calc R . . . .
C3 C 0.3446(2) 0.81974(18) 0.25785(13) 0.0153(4) Uani 1 1 d . . . . .
C35 C 0.6214(3) 0.5350(2) 0.19723(14) 0.0244(5) Uani 1 1 d . . . . .
H35 H 0.6456 0.4801 0.2408 0.029 Uiso 1 1 calc R . . . .
C22 C 0.2521(2) 1.00789(19) 0.08005(13) 0.0199(5) Uani 1 1 d . . . . .
H22 H 0.3368 0.9690 0.0990 0.024 Uiso 1 1 calc R . . . .
C31 C 0.1785(3) 0.4950(2) 0.38490(16) 0.0273(6) Uani 1 1 d . . . . .
H31 H 0.1069 0.4689 0.4013 0.033 Uiso 1 1 calc R . . . .
C19 C -0.0030(3) 1.1257(2) 0.18912(16) 0.0270(5) Uani 1 1 d . . . . .
H19 H -0.0812 1.1694 0.1775 0.032 Uiso 1 1 calc R . . . .
C8 C 0.7490(2) 0.7602(2) 0.46067(13) 0.0218(5) Uani 1 1 d . . . . .
H8 H 0.7450 0.7447 0.5136 0.026 Uiso 1 1 calc R . . . .
C27 C 0.1691(3) 1.0437(2) 0.41507(15) 0.0263(5) Uani 1 1 d . . . . .
H27A H 0.1908 1.1071 0.3885 0.040 Uiso 1 1 calc GR . . . .
H27B H 0.2148 1.0151 0.4636 0.040 Uiso 1 1 calc GR . . . .
H27C H 0.0800 1.0536 0.4232 0.040 Uiso 1 1 calc GR . . . .
C7 C 0.8663(2) 0.7558(2) 0.42773(15) 0.0262(5) Uani 1 1 d . . . . .
H7 H 0.9399 0.7370 0.4583 0.031 Uiso 1 1 calc R . . . .
C13 C 0.5123(2) 0.78919(19) 0.45696(13) 0.0184(4) Uani 1 1 d . . . . .
H13 H 0.4446 0.8000 0.4190 0.022 Uiso 1 1 calc R . . . .
C48 C 0.4048(3) 1.2289(2) 0.30174(15) 0.0251(5) Uani 1 1 d . . . . .
H48A H 0.4658 1.2590 0.3195 0.030 Uiso 1 1 calc R . . . .
H48B H 0.3272 1.2410 0.3280 0.030 Uiso 1 1 calc R . . . .
C18 C 0.0638(2) 1.0988(2) 0.13142(15) 0.0240(5) Uani 1 1 d . . . . .
H18 H 0.0300 1.1248 0.0815 0.029 Uiso 1 1 calc R . . . .
C23 C 0.1858(3) 0.9454(2) 0.04530(15) 0.0268(5) Uani 1 1 d . . . . .
H23A H 0.1810 0.8831 0.0836 0.040 Uiso 1 1 calc GR . . . .
H23B H 0.2327 0.9321 0.0033 0.040 Uiso 1 1 calc GR . . . .
H23C H 0.1021 0.9820 0.0272 0.040 Uiso 1 1 calc GR . . . .
C49 C 0.9448(2) 0.3665(2) 0.29259(16) 0.0251(5) Uani 1 1 d . . . . .
C12 C 0.8502(3) 0.7386(2) 0.19544(15) 0.0260(5) Uani 1 1 d . . . . .
H12A H 0.9337 0.7184 0.2189 0.039 Uiso 1 1 calc GR . . . .
H12B H 0.8559 0.7544 0.1409 0.039 Uiso 1 1 calc GR . . . .
H12C H 0.8056 0.6847 0.2143 0.039 Uiso 1 1 calc GR . . . .
C24 C 0.2658(3) 1.1049(2) 0.01713(14) 0.0254(5) Uani 1 1 d . . . . .
H24A H 0.1846 1.1394 -0.0070 0.038 Uiso 1 1 calc GR . . . .
H24B H 0.3221 1.0886 -0.0204 0.038 Uiso 1 1 calc GR . . . .
H24C H 0.2993 1.1475 0.0395 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.5110(2) 0.6896(2) 0.52076(13) 0.0223(5) Uani 1 1 d . . . . .
H15A H 0.5280 0.6351 0.4994 0.033 Uiso 1 1 calc GR . . . .
H15B H 0.4297 0.6925 0.5430 0.033 Uiso 1 1 calc GR . . . .
H15C H 0.5746 0.6792 0.5595 0.033 Uiso 1 1 calc GR . . . .
C11 C 0.8478(2) 0.9195(2) 0.18512(14) 0.0245(5) Uani 1 1 d . . . . .
H11A H 0.8015 0.9770 0.1973 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.8539 0.9356 0.1306 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.9310 0.9007 0.2087 0.037 Uiso 1 1 calc GR . . . .
C32 C 0.2393(3) 0.4786(2) 0.32107(16) 0.0263(5) Uani 1 1 d . . . . .
H32 H 0.2090 0.4404 0.2956 0.032 Uiso 1 1 calc R . . . .
C14 C 0.4847(3) 0.8750(2) 0.49220(14) 0.0249(5) Uani 1 1 d . . . . .
H14A H 0.5525 0.8674 0.5276 0.037 Uiso 1 1 calc GR . . . .
H14B H 0.4072 0.8731 0.5187 0.037 Uiso 1 1 calc GR . . . .
H14C H 0.4772 0.9381 0.4524 0.037 Uiso 1 1 calc GR . . . .
C45 C 0.6010(3) 1.2013(2) 0.18187(17) 0.0336(7) Uani 1 1 d . . . . .
H45 H 0.6499 1.2030 0.1360 0.040 Uiso 1 1 calc R . . . .
C47 C 0.3792(3) 1.2793(2) 0.21533(17) 0.0358(7) Uani 1 1 d . . . . .
H47A H 0.2947 1.2756 0.2019 0.043 Uiso 1 1 calc R . . . .
H47B H 0.3833 1.3497 0.2026 0.043 Uiso 1 1 calc R . . . .
C26 C 0.1477(3) 0.8788(2) 0.40272(16) 0.0308(6) Uani 1 1 d . . . . .
H26A H 0.0573 0.8978 0.4019 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.1793 0.8470 0.4547 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.1715 0.8328 0.3738 0.046 Uiso 1 1 calc GR . . . .
C43 C 0.6930(3) 1.1233(3) 0.31672(18) 0.0345(7) Uani 1 1 d . . . . .
H43A H 0.7683 1.0774 0.3099 0.041 Uiso 1 1 calc R . . . .
H43B H 0.7079 1.1421 0.3616 0.041 Uiso 1 1 calc R . . . .
C44 C 0.6705(3) 1.2179(3) 0.2462(2) 0.0392(8) Uani 1 1 d . . . . .
H44A H 0.6212 1.2739 0.2603 0.047 Uiso 1 1 calc R . . . .
H44B H 0.7509 1.2347 0.2286 0.047 Uiso 1 1 calc R . . . .
C46 C 0.4741(3) 1.2299(2) 0.16822(16) 0.0332(7) Uani 1 1 d . . . . .
H46 H 0.4484 1.2491 0.1140 0.040 Uiso 1 1 calc R . . . .
C37 C 0.6123(3) 0.6088(2) 0.05987(15) 0.0306(6) Uani 1 1 d . . . . .
H37 H 0.6303 0.6023 0.0117 0.037 Uiso 1 1 calc R . . . .
C36 C 0.6493(3) 0.5266(2) 0.12496(16) 0.0323(6) Uani 1 1 d . . . . .
H36 H 0.6928 0.4658 0.1201 0.039 Uiso 1 1 calc R . . . .
C53 C 0.1029(4) 0.3675(3) 0.0781(2) 0.0513(9) Uani 1 1 d . . . . .
H53A H 0.0676 0.3857 0.0270 0.077 Uiso 1 1 calc GR . . . .
H53B H 0.0524 0.3276 0.1133 0.077 Uiso 1 1 calc GR . . . .
H53C H 0.1875 0.3295 0.0807 0.077 Uiso 1 1 calc GR . . . .
C50 C 0.1804(4) 0.6119(3) 0.0589(2) 0.0507(9) Uani 1 1 d . . . . .
H50A H 0.2300 0.5965 0.1059 0.061 Uiso 1 1 calc R . . . .
H50B H 0.0965 0.6475 0.0651 0.061 Uiso 1 1 calc R . . . .
C52 C 0.1046(4) 0.4604(3) 0.0987(2) 0.0476(9) Uani 1 1 d . . . . .
H52A H 0.0189 0.4966 0.0998 0.057 Uiso 1 1 calc R . . . .
H52B H 0.1444 0.4426 0.1492 0.057 Uiso 1 1 calc R . . . .
C51 C 0.2413(4) 0.6762(3) -0.0069(2) 0.0515(9) Uani 1 1 d . . . . .
H51A H 0.1925 0.6902 -0.0534 0.077 Uiso 1 1 calc GR . . . .
H51B H 0.3253 0.6414 -0.0117 0.077 Uiso 1 1 calc GR . . . .
H51C H 0.2451 0.7381 0.0022 0.077 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
Rh1 Cl2 2.3670(5) . ?
Rh1 C1 2.039(2) . ?
Rh1 C41 2.129(2) . ?
Rh1 C42 2.101(2) . ?
Rh1 C45 2.214(3) . ?
Rh1 C46 2.172(3) . ?
Cl1 C3 1.697(2) . ?
S1 O2 1.4474(18) . ?
S1 O3 1.433(2) . ?
S1 O1 1.446(2) . ?
S1 C49 1.830(3) . ?
P1 C34 1.792(2) . ?
P1 C2 1.785(2) . ?
P1 C40 1.786(2) . ?
P1 C28 1.795(2) . ?
F1 C49 1.334(3) . ?
F2 C49 1.341(3) . ?
F3 C49 1.339(3) . ?
N1 C1 1.360(3) . ?
N1 C4 1.459(3) . ?
N1 C2 1.408(3) . ?
N2 C1 1.380(3) . ?
N2 C16 1.456(3) . ?
N2 C3 1.376(3) . ?
O4 C50 1.416(5) . ?
O4 C52 1.420(4) . ?
C4 C5 1.399(3) . ?
C4 C9 1.410(3) . ?
C16 C21 1.410(3) . ?
C16 C17 1.405(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.401(3) . ?
C6 C7 1.381(4) . ?
C41 H41 0.9800 . ?
C41 C42 1.405(4) . ?
C41 C48 1.520(4) . ?
C21 C25 1.525(3) . ?
C21 C20 1.397(4) . ?
C10 H10 0.9800 . ?
C10 C5 1.522(3) . ?
C10 C12 1.539(4) . ?
C10 C11 1.537(3) . ?
C33 H33 0.9300 . ?
C33 C28 1.389(4) . ?
C33 C32 1.391(4) . ?
C34 C39 1.401(3) . ?
C34 C35 1.405(4) . ?
C25 H25 0.9800 . ?
C25 C27 1.527(4) . ?
C25 C26 1.535(4) . ?
C9 C8 1.391(3) . ?
C9 C13 1.528(3) . ?
C2 C3 1.361(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.403(4) . ?
C29 C30 1.389(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.382(4) . ?
C42 H42 0.9800 . ?
C42 C43 1.508(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.391(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C17 C22 1.517(3) . ?
C17 C18 1.403(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.382(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(4) . ?
C22 H22 0.9800 . ?
C22 C23 1.535(4) . ?
C22 C24 1.538(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.377(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.390(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C7 H7 0.9300 . ?
C13 H13 0.9800 . ?
C13 C15 1.542(3) . ?
C13 C14 1.532(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.533(4) . ?
C18 H18 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C32 H32 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C45 H45 0.9800 . ?
C45 C44 1.520(4) . ?
C45 C46 1.357(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C46 1.531(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.538(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C46 H46 0.9800 . ?
C37 H37 0.9300 . ?
C37 C36 1.392(4) . ?
C36 H36 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C52 1.494(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.502(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 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 Rh1 Cl2 86.85(6) . . ?
C1 Rh1 C41 97.35(9) . . ?
C1 Rh1 C42 98.52(9) . . ?
C1 Rh1 C45 170.06(11) . . ?
C1 Rh1 C46 152.57(12) . . ?
C41 Rh1 Cl2 169.98(7) . . ?
C41 Rh1 C45 88.81(10) . . ?
C41 Rh1 C46 81.83(10) . . ?
C42 Rh1 Cl2 149.68(7) . . ?
C42 Rh1 C41 38.78(10) . . ?
C42 Rh1 C45 81.40(11) . . ?
C42 Rh1 C46 97.67(11) . . ?
C45 Rh1 Cl2 88.35(8) . . ?
C46 Rh1 Cl2 90.25(8) . . ?
C46 Rh1 C45 36.05(13) . . ?
O2 S1 C49 102.83(12) . . ?
O3 S1 O2 114.68(12) . . ?
O3 S1 O1 116.48(13) . . ?
O3 S1 C49 103.62(13) . . ?
O1 S1 O2 114.40(12) . . ?
O1 S1 C49 102.16(13) . . ?
C34 P1 C28 110.43(11) . . ?
C2 P1 C34 107.83(11) . . ?
C2 P1 C40 113.29(11) . . ?
C2 P1 C28 105.40(11) . . ?
C40 P1 C34 110.14(11) . . ?
C40 P1 C28 109.65(11) . . ?
C1 N1 C4 124.47(19) . . ?
C1 N1 C2 111.24(18) . . ?
C2 N1 C4 122.30(19) . . ?
C1 N2 C16 127.3(2) . . ?
C3 N2 C1 110.10(19) . . ?
C3 N2 C16 121.95(19) . . ?
C50 O4 C52 113.2(3) . . ?
N1 C1 Rh1 131.08(16) . . ?
N1 C1 N2 104.78(19) . . ?
N2 C1 Rh1 122.26(16) . . ?
C5 C4 N1 120.12(19) . . ?
C5 C4 C9 122.6(2) . . ?
C9 C4 N1 117.3(2) . . ?
C21 C16 N2 117.3(2) . . ?
C17 C16 N2 119.1(2) . . ?
C17 C16 C21 123.3(2) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C7 C6 C5 122.2(2) . . ?
Rh1 C41 H41 113.9 . . ?
C42 C41 Rh1 69.53(13) . . ?
C42 C41 H41 113.9 . . ?
C42 C41 C48 124.6(2) . . ?
C48 C41 Rh1 113.28(16) . . ?
C48 C41 H41 113.9 . . ?
C16 C21 C25 122.8(2) . . ?
C20 C21 C16 117.3(2) . . ?
C20 C21 C25 119.8(2) . . ?
C5 C10 H10 108.3 . . ?
C5 C10 C12 111.2(2) . . ?
C5 C10 C11 109.9(2) . . ?
C12 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C11 C10 C12 110.7(2) . . ?
C4 C5 C6 116.9(2) . . ?
C4 C5 C10 124.4(2) . . ?
C6 C5 C10 118.7(2) . . ?
C28 C33 H33 120.3 . . ?
C28 C33 C32 119.3(2) . . ?
C32 C33 H33 120.3 . . ?
C39 C34 P1 120.9(2) . . ?
C39 C34 C35 120.2(2) . . ?
C35 C34 P1 118.83(18) . . ?
C21 C25 H25 108.0 . . ?
C21 C25 C27 113.1(2) . . ?
C21 C25 C26 110.4(2) . . ?
C27 C25 H25 108.0 . . ?
C27 C25 C26 109.1(2) . . ?
C26 C25 H25 108.0 . . ?
C4 C9 C13 124.0(2) . . ?
C8 C9 C4 117.5(2) . . ?
C8 C9 C13 118.5(2) . . ?
N1 C2 P1 128.08(17) . . ?
C3 C2 P1 125.09(18) . . ?
C3 C2 N1 105.2(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.1(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.7 . . ?
Rh1 C42 H42 113.7 . . ?
C41 C42 Rh1 71.69(13) . . ?
C41 C42 H42 113.7 . . ?
C41 C42 C43 126.2(3) . . ?
C43 C42 Rh1 109.96(18) . . ?
C43 C42 H42 113.7 . . ?
C34 C39 H39 120.2 . . ?
C38 C39 C34 119.5(3) . . ?
C38 C39 H39 120.2 . . ?
P1 C40 H40A 109.5 . . ?
P1 C40 H40B 109.5 . . ?
P1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C16 C17 C22 124.8(2) . . ?
C18 C17 C16 116.4(2) . . ?
C18 C17 C22 118.9(2) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C33 C28 P1 120.69(19) . . ?
C33 C28 C29 120.1(2) . . ?
C29 C28 P1 119.09(19) . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
N2 C3 Cl1 121.36(17) . . ?
C2 C3 Cl1 130.00(19) . . ?
C2 C3 N2 108.6(2) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.2(2) . . ?
C36 C35 H35 120.4 . . ?
C17 C22 H22 108.4 . . ?
C17 C22 C23 112.3(2) . . ?
C17 C22 C24 110.2(2) . . ?
C23 C22 H22 108.4 . . ?
C23 C22 C24 109.1(2) . . ?
C24 C22 H22 108.4 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.1(2) . . ?
C18 C19 H19 119.4 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.7(2) . . ?
C7 C8 H8 119.2 . . ?
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 . . ?
C6 C7 C8 119.2(2) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C13 H13 108.4 . . ?
C9 C13 C15 112.0(2) . . ?
C9 C13 C14 111.1(2) . . ?
C15 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
C14 C13 C15 108.56(19) . . ?
C41 C48 H48A 109.1 . . ?
C41 C48 H48B 109.1 . . ?
C41 C48 C47 112.3(2) . . ?
H48A C48 H48B 107.9 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
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 . . ?
F1 C49 S1 111.73(19) . . ?
F1 C49 F2 107.0(2) . . ?
F1 C49 F3 107.5(2) . . ?
F2 C49 S1 111.86(17) . . ?
F3 C49 S1 111.5(2) . . ?
F3 C49 F2 107.0(2) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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 . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.7(3) . . ?
C31 C32 H32 119.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Rh1 C45 H45 114.5 . . ?
C44 C45 Rh1 111.07(19) . . ?
C44 C45 H45 114.5 . . ?
C46 C45 Rh1 70.29(16) . . ?
C46 C45 H45 114.5 . . ?
C46 C45 C44 123.9(3) . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C46 C47 C48 112.2(2) . . ?
C46 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
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 . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C42 C43 C44 112.7(2) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C45 C44 C43 110.9(2) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.0 . . ?
Rh1 C46 H46 113.7 . . ?
C45 C46 Rh1 73.66(17) . . ?
C45 C46 C47 126.4(3) . . ?
C45 C46 H46 113.7 . . ?
C47 C46 Rh1 107.79(18) . . ?
C47 C46 H46 113.7 . . ?
C38 C37 H37 119.7 . . ?
C38 C37 C36 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
O4 C50 H50A 109.9 . . ?
O4 C50 H50B 109.9 . . ?
O4 C50 C51 108.7(3) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
O4 C52 C53 109.1(3) . . ?
O4 C52 H52A 109.9 . . ?
O4 C52 H52B 109.9 . . ?
C53 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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
Rh1 C41 C42 C43 101.7(2) . . . . ?
Rh1 C41 C48 C47 12.8(3) . . . . ?
Rh1 C42 C43 C44 41.0(3) . . . . ?
Rh1 C45 C44 C43 16.7(3) . . . . ?
Rh1 C45 C46 C47 100.3(3) . . . . ?
P1 C34 C39 C38 -178.6(2) . . . . ?
P1 C34 C35 C36 178.9(2) . . . . ?
P1 C2 C3 Cl1 11.3(3) . . . . ?
P1 C2 C3 N2 -166.70(16) . . . . ?
O2 S1 C49 F1 68.2(2) . . . . ?
O2 S1 C49 F2 -51.6(2) . . . . ?
O2 S1 C49 F3 -171.39(19) . . . . ?
O3 S1 C49 F1 -172.03(18) . . . . ?
O3 S1 C49 F2 68.1(2) . . . . ?
O3 S1 C49 F3 -51.7(2) . . . . ?
N1 C4 C5 C6 -178.1(2) . . . . ?
N1 C4 C5 C10 0.5(4) . . . . ?
N1 C4 C9 C8 178.8(2) . . . . ?
N1 C4 C9 C13 -1.6(3) . . . . ?
N1 C2 C3 Cl1 177.84(18) . . . . ?
N1 C2 C3 N2 -0.1(2) . . . . ?
O1 S1 C49 F1 -50.6(2) . . . . ?
O1 S1 C49 F2 -170.5(2) . . . . ?
O1 S1 C49 F3 69.8(2) . . . . ?
N2 C16 C21 C25 -0.1(3) . . . . ?
N2 C16 C21 C20 -175.7(2) . . . . ?
N2 C16 C17 C22 -6.9(4) . . . . ?
N2 C16 C17 C18 174.3(2) . . . . ?
C1 N1 C4 C5 -92.7(3) . . . . ?
C1 N1 C4 C9 89.5(3) . . . . ?
C1 N1 C2 P1 164.94(17) . . . . ?
C1 N1 C2 C3 -1.1(2) . . . . ?
C1 N2 C16 C21 -79.1(3) . . . . ?
C1 N2 C16 C17 107.0(3) . . . . ?
C1 N2 C3 Cl1 -176.89(16) . . . . ?
C1 N2 C3 C2 1.3(3) . . . . ?
C4 N1 C1 Rh1 33.4(3) . . . . ?
C4 N1 C1 N2 -162.38(19) . . . . ?
C4 N1 C2 P1 -30.5(3) . . . . ?
C4 N1 C2 C3 163.5(2) . . . . ?
C4 C9 C8 C7 -1.1(4) . . . . ?
C4 C9 C13 C15 127.8(2) . . . . ?
C4 C9 C13 C14 -110.6(3) . . . . ?
C16 N2 C1 Rh1 -24.9(3) . . . . ?
C16 N2 C1 N1 169.1(2) . . . . ?
C16 N2 C3 Cl1 11.5(3) . . . . ?
C16 N2 C3 C2 -170.3(2) . . . . ?
C16 C21 C25 C27 147.1(2) . . . . ?
C16 C21 C25 C26 -90.3(3) . . . . ?
C16 C21 C20 C19 2.5(4) . . . . ?
C16 C17 C22 C23 113.3(3) . . . . ?
C16 C17 C22 C24 -125.0(3) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C41 C42 C43 C44 -40.4(4) . . . . ?
C41 C48 C47 C46 -34.5(4) . . . . ?
C21 C16 C17 C22 179.6(2) . . . . ?
C21 C16 C17 C18 0.9(4) . . . . ?
C21 C20 C19 C18 -1.6(4) . . . . ?
C5 C4 C9 C8 1.0(4) . . . . ?
C5 C4 C9 C13 -179.3(2) . . . . ?
C5 C6 C7 C8 0.2(5) . . . . ?
C34 P1 C2 N1 -88.9(2) . . . . ?
C34 P1 C2 C3 74.6(2) . . . . ?
C34 P1 C28 C33 8.4(2) . . . . ?
C34 P1 C28 C29 -167.71(19) . . . . ?
C34 C39 C38 C37 -0.1(4) . . . . ?
C34 C35 C36 C37 -0.4(5) . . . . ?
C25 C21 C20 C19 -173.3(2) . . . . ?
C9 C4 C5 C6 -0.3(4) . . . . ?
C9 C4 C5 C10 178.2(2) . . . . ?
C9 C8 C7 C6 0.5(4) . . . . ?
C2 P1 C34 C39 -10.2(2) . . . . ?
C2 P1 C34 C35 170.6(2) . . . . ?
C2 P1 C28 C33 124.6(2) . . . . ?
C2 P1 C28 C29 -51.5(2) . . . . ?
C2 N1 C1 Rh1 -162.39(16) . . . . ?
C2 N1 C1 N2 1.8(2) . . . . ?
C2 N1 C4 C5 104.8(3) . . . . ?
C2 N1 C4 C9 -73.1(3) . . . . ?
C29 C30 C31 C32 1.3(4) . . . . ?
C20 C21 C25 C27 -37.4(3) . . . . ?
C20 C21 C25 C26 85.3(3) . . . . ?
C20 C19 C18 C17 0.2(5) . . . . ?
C42 C41 C48 C47 93.3(3) . . . . ?
C42 C43 C44 C45 -37.9(3) . . . . ?
C39 C34 C35 C36 -0.3(4) . . . . ?
C39 C38 C37 C36 -0.5(5) . . . . ?
C40 P1 C34 C39 -134.3(2) . . . . ?
C40 P1 C34 C35 46.6(2) . . . . ?
C40 P1 C2 N1 33.3(2) . . . . ?
C40 P1 C2 C3 -163.3(2) . . . . ?
C40 P1 C28 C33 -113.1(2) . . . . ?
C40 P1 C28 C29 70.8(2) . . . . ?
C17 C16 C21 C25 173.4(2) . . . . ?
C17 C16 C21 C20 -2.2(4) . . . . ?
C38 C37 C36 C35 0.8(5) . . . . ?
C28 P1 C34 C39 104.4(2) . . . . ?
C28 P1 C34 C35 -74.7(2) . . . . ?
C28 P1 C2 N1 153.15(19) . . . . ?
C28 P1 C2 C3 -43.4(2) . . . . ?
C28 C33 C32 C31 0.0(4) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C30 C29 C28 P1 175.27(19) . . . . ?
C30 C29 C28 C33 -0.9(4) . . . . ?
C30 C31 C32 C33 -1.2(4) . . . . ?
C3 N2 C1 Rh1 164.07(15) . . . . ?
C3 N2 C1 N1 -1.9(2) . . . . ?
C3 N2 C16 C21 90.9(3) . . . . ?
C3 N2 C16 C17 -82.9(3) . . . . ?
C35 C34 C39 C38 0.5(4) . . . . ?
C22 C17 C18 C19 -178.7(3) . . . . ?
C8 C9 C13 C15 -52.5(3) . . . . ?
C8 C9 C13 C14 69.1(3) . . . . ?
C7 C6 C5 C4 -0.3(4) . . . . ?
C7 C6 C5 C10 -178.9(3) . . . . ?
C13 C9 C8 C7 179.2(2) . . . . ?
C48 C41 C42 Rh1 -104.8(2) . . . . ?
C48 C41 C42 C43 -3.0(4) . . . . ?
C48 C47 C46 Rh1 38.6(3) . . . . ?
C48 C47 C46 C45 -43.8(4) . . . . ?
C18 C17 C22 C23 -68.0(3) . . . . ?
C18 C17 C22 C24 53.8(3) . . . . ?
C12 C10 C5 C4 -116.3(3) . . . . ?
C12 C10 C5 C6 62.3(3) . . . . ?
C11 C10 C5 C4 120.8(3) . . . . ?
C11 C10 C5 C6 -60.6(3) . . . . ?
C32 C33 C28 P1 -175.1(2) . . . . ?
C32 C33 C28 C29 1.0(4) . . . . ?
C44 C45 C46 Rh1 -102.7(3) . . . . ?
C44 C45 C46 C47 -2.3(4) . . . . ?
C46 C45 C44 C43 96.5(4) . . . . ?
C50 O4 C52 C53 -179.5(3) . . . . ?
C52 O4 C50 C51 -173.8(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.508
_oxdiff_exptl_absorpt_empirical_full_min 0.744
####################################################################### 
# 
# 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_22OTf
_database_code_depnum_ccdc_archive 'CCDC 1450355'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_added_by_encifer    
;
PROBLEM: Short Inter HL..A  Contact Cl2    ..  O1      ..       2.80 Ang.
RESPONSE: This is an attractive interaction between the cation and anion.
;
_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         
'C80 H94 Ag Cl2 N4 P2, 3(C F3 O3 S), C2 H3 N, 1.5(C4 H10 O)'
_chemical_formula_sum            'C91 H112 Ag Cl2 F9 N5 O10.50 P2 S3'
_chemical_formula_weight         1951.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         C88H104AgCl2F9N4.5O10P2S3
_chemical_oxdiff_usercomment     MeCN/Et2O
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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   17.14476(19)
_cell_length_b                   17.1735(3)
_cell_length_c                   18.09533(13)
_cell_angle_alpha                98.7772(11)
_cell_angle_beta                 101.6430(8)
_cell_angle_gamma                97.9382(12)
_cell_volume                     5078.06(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30313
_cell_measurement_temperature    100.1(3)
_cell_measurement_theta_max      76.4080
_cell_measurement_theta_min      3.2240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.550
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.426
_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    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2034
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0280
0 1 0 0.0280
1 0 -1 0.0539
-1 0 1 0.0539
1 0 1 0.2267
-1 0 -1 0.2267
-1 -2 1 0.0357
1 2 -1 0.0357
1 -1 -1 0.0477
-1 1 1 0.0477

_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.056
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0004 -1.0014 0.0062 0.0904 -0.0141 -0.0118
0.0004 1.0014 -0.0062 -0.0904 0.0141 0.0118
0.9993 -0.0014 -0.9984 0.0194 0.1095 0.0186
-0.9993 0.0014 0.9984 -0.0194 -0.1095 -0.0186
0.9983 0.0035 1.0024 -0.0169 -0.0134 0.1408
-0.9983 -0.0035 -1.0024 0.0169 0.0134 -0.1408
-1.0001 -2.0015 1.0107 0.1613 -0.1378 -0.0422
1.0001 2.0015 -1.0107 -0.1613 0.1378 0.0422
0.9988 -1.0028 -0.9922 0.1098 0.0954 0.0068
-0.9988 1.0028 0.9922 -0.1098 -0.0954 -0.0068

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57825
_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         76.693
_diffrn_reflns_theta_min         2.537
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(3)
_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      8.00  50.00   0.50    1.50    --   42.75 -99.00 -60.00   84
  2  ω     37.00  66.00   0.50    6.00    --  111.00 -77.00 -60.00   58
  3  ω     46.00 135.00   0.50    6.00    --  111.00 -45.00 -60.00  178
  4  ω    115.00 141.00   0.50    6.00    --  111.00 -77.00 -60.00   52
  5  ω    109.00 138.00   0.50    6.00    --  111.00 -61.00-150.00   58
  6  ω     80.00 121.00   0.50    6.00    --  111.00-125.00-150.00   82
  7  ω     77.00 104.00   0.50    6.00    --  111.00-125.00-180.00   54
  8  ω     61.00 109.00   0.50    6.00    --  111.00 -94.00-150.00   96
  9  ω     59.00  86.00   0.50    6.00    --  111.00 -61.00-150.00   54
 10  ω     42.00 121.00   0.50    6.00    --  111.00-125.00 -90.00  158
 11  ω     78.00 121.00   0.50    6.00    --  111.00-125.00   0.00   86
 12  ω     75.00 121.00   0.50    6.00    --  111.00-125.00  30.00   92
 13  ω     87.00 119.00   0.50    6.00    --  111.00-125.00 120.00   64
 14  ω     94.00 121.00   0.50    6.00    --  111.00 -77.00 150.00   54
 15  ω     61.00  88.00   0.50    6.00    --  111.00 -77.00 150.00   54
 16  ω     56.00 130.00   0.50    6.00    --  111.00 -45.00  90.00  148
 17  ω     88.00 131.00   0.50    6.00    --  111.00  30.00   0.00   86
 18  ω    117.00 178.00   0.50    6.00    --  111.00  45.00 -60.00  122
 19  ω    152.00 178.00   0.50    6.00    --  111.00  15.00-120.00   52
 20  ω    137.00 170.00   0.50    6.00    --  111.00  45.00 -90.00   66
 21  ω    101.00 177.00   0.50    6.00    --  111.00  45.00  30.00  152
 22  ω    138.00 178.00   0.50    6.00    --  111.00  45.00 150.00   80
 23  ω     94.00 178.00   0.50    6.00    --  111.00  30.00  90.00  168
 24  ω     87.00 119.00   0.50    6.00    --  111.00  45.00 150.00   64
 25  ω     53.00  84.00   0.50    6.00    --  111.00 -30.00  30.00   62
 26  ω     43.00 109.00   0.50    6.00    --  111.00 -94.00  90.00  132
 27  ω     71.00 109.00   0.50    6.00    --  111.00 -94.00   0.00   76
 28  ω     41.00 107.00   0.50    6.00    --  111.00-125.00 -30.00  132
 29  ω     31.00  79.00   0.50    6.00    --  111.00 -94.00 120.00   96
 30  ω     89.00 128.00   0.50    6.00    --  111.00  45.00 -90.00   78
 31  ω     73.00 127.00   0.50    6.00    --  111.00  15.00-120.00  108
 32  ω    -27.00  -2.00   0.50    1.50    --  -38.50 125.00-150.00   50
 33  ω    -89.00 -53.00   0.50    1.50    --  -38.50 125.00 -30.00   72
 34  ω   -104.00 -48.00   0.50    1.50    --  -38.50 -77.00-180.00  112
 35  ω   -111.00 -16.00   0.50    1.50    --  -38.50 -38.00 -30.00  190
 36  ω   -108.00 -25.00   0.50    1.50    --  -38.50 -38.00  60.00  166
 37  ω    -94.00  -2.00   0.50    1.50    --  -38.50 125.00-180.00  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      0.0014258000
_diffrn_orient_matrix_UB_12      -0.0903479000
_diffrn_orient_matrix_UB_13      -0.0179261000
_diffrn_orient_matrix_UB_21      0.0482561000
_diffrn_orient_matrix_UB_22      0.0137140000
_diffrn_orient_matrix_UB_23      -0.0614394000
_diffrn_orient_matrix_UB_31      0.0796905000
_diffrn_orient_matrix_UB_32      0.0121186000
_diffrn_orient_matrix_UB_33      0.0610786000
_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                19184
_reflns_number_total             21098
_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         1.910
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1378
_refine_ls_number_reflns         21098
_refine_ls_number_restraints     518
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      1.047
_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)+(0.1255P)²+10.0066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2214
_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
 C99-C98 \\sim C97-C96 \\sim C94-C95 \\sim C92-C93 \\sim C91-C90 \\sim C88-C89
\\sim C87_$1-C86_$1 ~
 C84_$1-C85_$1
 with sigma of 0.01
 O13-C98 \\sim O13-C97 \\sim O12-C94 \\sim O12-C93 \\sim O11-C90 \\sim O11-C89
\\sim O10_$1-C86_$1 ~
 O10_$1-C85_$1
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
S2B \\sim O6A \\sim O4A \\sim S2A \\sim O5B \\sim O4B \\sim O6B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C101 \\sim C100 \\sim N5 \\sim C102 \\sim C103 \\sim N6: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C87 \\sim O10 \\sim C85 \\sim C86 \\sim C84: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C92 \\sim O12 \\sim C94 \\sim C93 \\sim C95 \\sim C91 \\sim O11 \\sim C90 \\sim
C89 \\sim C88 \\sim C98 \\sim C97 \\sim O13 \\sim C96 \\sim C99: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C74A \\sim C79A \\sim C75A \\sim C78A \\sim C77A \\sim C76A \\sim C74B \\sim
C75B \\sim C76B \\sim C77B \\sim C78B \\sim C79B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
4. Others
 Sof(C74B)=Sof(C75B)=Sof(H75B)=Sof(C76B)=Sof(H76B)=Sof(C77B)=Sof(H77B)=
 Sof(C78B)=Sof(H78B)=Sof(C79B)=Sof(H79B)=1-FVAR(1)
 Sof(C74A)=Sof(C79A)=Sof(H79A)=Sof(C75A)=Sof(H75A)=Sof(C78A)=Sof(H78A)=
 Sof(C77A)=Sof(H77A)=Sof(C76A)=Sof(H76A)=FVAR(1)
 Sof(S2B)=Sof(O5B)=Sof(O4B)=Sof(O6B)=1-FVAR(2)
 Sof(O6A)=Sof(O5A)=Sof(O4A)=Sof(S2A)=FVAR(2)
 Sof(S3B)=1-FVAR(3)
 Sof(S3A)=FVAR(3)
 Sof(C102)=Sof(C103)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(N6)=1-FVAR(4)
 Sof(C101)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C100)=Sof(N5)=FVAR(4)
 Fixed Sof: O10(0.5) C87(0.5) H87A(0.5) H87B(0.5) H87C(0.5) C85(0.5) H85A(0.5)
 H85B(0.5) C86(0.5) H86A(0.5) H86B(0.5) C84(0.5) H84A(0.5) H84B(0.5) H84C(0.5)
 O11(0.33333) C88(0.33333) H88A(0.33333) H88B(0.33333) H88C(0.33333)
 C97(0.33333) H97A(0.33333) H97B(0.33333) C91(0.33333) H91A(0.33333)
 H91B(0.33333) H91C(0.33333) C90(0.33333) H90A(0.33333) H90B(0.33333)
 C89(0.33333) H89A(0.33333) H89B(0.33333) O13(0.33333) C96(0.33333)
 H96A(0.33333) H96B(0.33333) H96C(0.33333) C98(0.33333) H98A(0.33333)
 H98B(0.33333) C99(0.33333) H99A(0.33333) H99B(0.33333) H99C(0.33333)
 O12(0.33333) C92(0.33333) H92A(0.33333) H92B(0.33333) H92C(0.33333)
 C94(0.33333) H94A(0.33333) H94B(0.33333) C93(0.33333) H93A(0.33333)
 H93B(0.33333) C95(0.33333) H95A(0.33333) H95B(0.33333) H95C(0.33333)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C10(H10), C53(H53), C62(H62), C25(H25), C22(H22), C65(H65), C50(H50)
5.b Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C86(H86A,H86B), C97(H97A,H97B), C90(H90A,H90B), C89(H89A,
 H89B), C98(H98A,H98B), C94(H94A,H94B), C93(H93A,H93B)
5.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C6(H6), C39(H39), C73(H73), C70(H70), C7(H7), C8(H8), C37(H37),
 C33(H33), C29(H29), C38(H38), C60(H60), C69(H69), C20(H20), C36(H36), C71(H71),
  C31(H31), C32(H32), C72(H72), C48(H48), C30(H30), C58(H58), C59(H59),
 C46(H46), C47(H47), C19(H19), C18(H18), C79A(H79A), C75A(H75A), C78A(H78A),
 C77A(H77A), C76A(H76A), C75B(H75B), C76B(H76B), C77B(H77B), C78B(H78B),
 C79B(H79B)
5.d Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C40(H40A,H40B,H40C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C80(H80A,H80B,H80C), C27(H27A,
 H27B,H27C), C23(H23A,H23B,H23C), C55(H55A,H55B,H55C), C24(H24A,H24B,H24C),
 C67(H67A,H67B,H67C), C66(H66A,H66B,H66C), C26(H26A,H26B,H26C), C52(H52A,H52B,
 H52C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C51(H51A,H51B,H51C),
 C101(H10A,H10B,H10C), C87(H87A,H87B,H87C), C84(H84A,H84B,H84C), C88(H88A,H88B,
 H88C), C91(H91A,H91B,H91C), C96(H96A,H96B,H96C), C99(H99A,H99B,H99C),
 C103(H10D,H10E,H10F), C92(H92A,H92B,H92C), C95(H95A,H95B,H95C)
;
_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
Ag1 Ag 0.28702(2) 0.71349(2) 0.28772(2) 0.03009(10) Uani 1 1 d . . . . .
Cl1 Cl -0.04827(6) 0.73532(7) 0.29800(6) 0.0400(2) Uani 1 1 d . . . . .
P1 P 0.03245(6) 0.67548(6) 0.47206(6) 0.0302(2) Uani 1 1 d . . . . .
Cl2 Cl 0.63084(6) 0.73626(8) 0.29383(6) 0.0439(3) Uani 1 1 d . . . . .
P2 P 0.53685(7) 0.69262(8) 0.09689(6) 0.0397(3) Uani 1 1 d . . . . .
F8 F 0.9809(3) 0.3701(4) 0.1064(2) 0.0982(16) Uani 1 1 d . . . . .
F9 F 1.0439(3) 0.3281(4) 0.2045(3) 0.0978(17) Uani 1 1 d . . . . .
F7 F 0.9193(3) 0.2804(3) 0.1514(3) 0.0945(15) Uani 1 1 d . . . . .
C83 C 0.9744(4) 0.3457(4) 0.1724(3) 0.0641(16) Uani 1 1 d . . . . .
S3B S 0.9209(8) 0.3804(9) 0.2399(7) 0.053(4) Uiso 0.131(7) 1 d . . P A 2
S1 S 0.81749(9) 0.87767(8) 0.36283(9) 0.0530(3) Uani 1 1 d . . . . .
S2B S 0.5306(5) 0.3837(5) 0.2061(5) 0.0584(18) Uani 0.345(9) 1 d . U P B 2
N1 N 0.16022(19) 0.6874(2) 0.38916(18) 0.0284(6) Uani 1 1 d . . . . .
N2 N 0.1052(2) 0.7287(2) 0.2881(2) 0.0332(7) Uani 1 1 d . . . . .
F3 F 0.7996(3) 0.9723(2) 0.4839(2) 0.0707(10) Uani 1 1 d . . . . .
N3 N 0.4091(2) 0.6941(2) 0.17881(19) 0.0331(7) Uani 1 1 d . . . . .
F2 F 0.7170(2) 0.8596(3) 0.4542(2) 0.0785(12) Uani 1 1 d . . . . .
N4 N 0.4747(2) 0.7277(2) 0.29617(19) 0.0317(7) Uani 1 1 d . . . . .
F1 F 0.8401(3) 0.8654(2) 0.5083(2) 0.0741(11) Uani 1 1 d . . . . .
O7 O 0.9428(3) 0.3896(3) 0.3031(2) 0.0649(11) Uani 1 1 d . . . A 1
C2 C 0.0786(2) 0.6900(2) 0.3934(2) 0.0303(8) Uani 1 1 d . . . . .
O8 O 1.0071(3) 0.4907(3) 0.2471(2) 0.0625(11) Uani 1 1 d . . . A 1
O9 O 0.8677(3) 0.4329(3) 0.1936(2) 0.0619(11) Uani 1 1 d . . . A 1
O1 O 0.7974(2) 0.7927(2) 0.3382(2) 0.0567(9) Uani 1 1 d . . . . .
C42 C 0.4910(2) 0.6982(3) 0.1776(2) 0.0327(8) Uani 1 1 d . . . . .
C13 C 0.1664(2) 0.5184(3) 0.3820(2) 0.0336(8) Uani 1 1 d . . . . .
H13 H 0.1142 0.5374 0.3657 0.040 Uiso 1 1 calc R . . . .
C43 C 0.5307(3) 0.7192(3) 0.2528(2) 0.0336(8) Uani 1 1 d . . . . .
O3 O 0.9034(3) 0.9085(3) 0.3816(3) 0.0681(12) Uani 1 1 d . . . . .
C41 C 0.3974(3) 0.7127(3) 0.2510(2) 0.0317(8) Uani 1 1 d . . . . .
C5 C 0.2638(2) 0.7248(3) 0.5081(2) 0.0323(8) Uani 1 1 d . . . . .
C34 C -0.0730(2) 0.6394(3) 0.4322(2) 0.0339(8) Uani 1 1 d . . . . .
F5 F 0.3910(3) 0.3228(4) 0.2310(4) 0.114(2) Uani 1 1 d . . . . .
C3 C 0.0464(2) 0.7162(2) 0.3285(2) 0.0320(8) Uani 1 1 d . . . . .
C54 C 0.3027(3) 0.5077(3) 0.1754(3) 0.0441(10) Uani 1 1 d . . . . .
H54A H 0.3264 0.4667 0.2001 0.066 Uiso 1 1 calc GR . . . .
H54B H 0.2452 0.4877 0.1524 0.066 Uiso 1 1 calc GR . . . .
H54C H 0.3086 0.5562 0.2139 0.066 Uiso 1 1 calc GR . . . .
C4 C 0.2176(2) 0.6643(3) 0.4487(2) 0.0300(8) Uani 1 1 d . . . . .
C1 C 0.1756(2) 0.7106(2) 0.3252(2) 0.0295(7) Uani 1 1 d . . . . .
C28 C 0.0475(2) 0.7680(3) 0.5373(2) 0.0351(8) Uani 1 1 d . . . . .
C9 C 0.2202(2) 0.5828(3) 0.4454(2) 0.0306(8) Uani 1 1 d . . . . .
C35 C -0.0962(3) 0.5647(3) 0.3836(2) 0.0368(9) Uani 1 1 d . . . . .
H35 H -0.0566 0.5349 0.3704 0.044 Uiso 1 1 calc R . . . .
O2 O 0.7669(3) 0.9225(3) 0.3192(3) 0.0748(13) Uani 1 1 d . . . . .
C6 C 0.3168(3) 0.7007(3) 0.5663(3) 0.0410(10) Uani 1 1 d . . . . .
H6 H 0.3503 0.7401 0.6072 0.049 Uiso 1 1 calc R . . . .
C39 C -0.1300(3) 0.6833(3) 0.4526(3) 0.0392(9) Uani 1 1 d . . . . .
H39 H -0.1136 0.7335 0.4864 0.047 Uiso 1 1 calc R . . . .
C73 C 0.6218(3) 0.5787(3) 0.1473(3) 0.0416(10) Uani 1 1 d . . . . .
H73 H 0.5710 0.5508 0.1501 0.050 Uiso 1 1 calc R . . . .
C40 C 0.0716(3) 0.6023(3) 0.5226(2) 0.0341(8) Uani 1 1 d . . . . .
H40A H 0.0660 0.5521 0.4864 0.051 Uiso 1 1 calc GR . . . .
H40B H 0.0415 0.5931 0.5619 0.051 Uiso 1 1 calc GR . . . .
H40C H 0.1289 0.6217 0.5470 0.051 Uiso 1 1 calc GR . . . .
C70 C 0.7700(3) 0.6614(4) 0.1392(3) 0.0503(12) Uani 1 1 d . . . . .
H70 H 0.8209 0.6891 0.1362 0.060 Uiso 1 1 calc R . . . .
C61 C 0.5123(3) 0.7096(3) 0.4293(2) 0.0420(10) Uani 1 1 d . . . . .
C7 C 0.3213(3) 0.6207(3) 0.5657(3) 0.0433(10) Uani 1 1 d . . . . .
H7 H 0.3569 0.6057 0.6064 0.052 Uiso 1 1 calc R . . . .
C56 C 0.4974(2) 0.7613(3) 0.3779(2) 0.0361(9) Uani 1 1 d . . . . .
C8 C 0.2737(3) 0.5622(3) 0.5056(3) 0.0379(9) Uani 1 1 d . . . . .
H8 H 0.2776 0.5076 0.5054 0.045 Uiso 1 1 calc R . . . .
C37 C -0.2352(3) 0.5787(3) 0.3735(3) 0.0437(10) Uani 1 1 d . . . . .
H37 H -0.2911 0.5584 0.3526 0.052 Uiso 1 1 calc R . . . .
O6A O 0.6046(12) 0.4113(10) 0.2633(9) 0.076(4) Uani 0.655(9) 1 d . U P B 1
C44 C 0.3447(3) 0.6753(3) 0.1096(2) 0.0392(10) Uani 1 1 d . . . . .
C10 C 0.2577(3) 0.8127(3) 0.5115(3) 0.0373(9) Uani 1 1 d . . . . .
H10 H 0.2036 0.8158 0.4800 0.045 Uiso 1 1 calc R . . . .
C14 C 0.2032(3) 0.5053(3) 0.3115(3) 0.0392(9) Uani 1 1 d . . . . .
H14A H 0.2144 0.5563 0.2943 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.1650 0.4667 0.2701 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.2536 0.4846 0.3251 0.059 Uiso 1 1 calc GR . . . .
C53 C 0.3462(3) 0.5270(3) 0.1131(2) 0.0409(10) Uani 1 1 d . . . . .
H53 H 0.4048 0.5457 0.1382 0.049 Uiso 1 1 calc R . . . .
C33 C 0.0397(3) 0.8376(3) 0.5090(3) 0.0386(9) Uani 1 1 d . . . . .
H33 H 0.0278 0.8362 0.4552 0.046 Uiso 1 1 calc R . . . .
C16 C 0.0932(3) 0.7646(3) 0.2193(3) 0.0380(9) Uani 1 1 d . . . . .
C15 C 0.1467(3) 0.4384(3) 0.4075(3) 0.0417(10) Uani 1 1 d . . . . .
H15A H 0.1948 0.4130 0.4143 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.1028 0.4033 0.3683 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.1298 0.4476 0.4563 0.063 Uiso 1 1 calc GR . . . .
C68 C 0.6274(3) 0.6527(3) 0.1237(2) 0.0357(9) Uani 1 1 d . . . . .
C29 C 0.0637(4) 0.7682(3) 0.6164(3) 0.0480(11) Uani 1 1 d . . . . .
H29 H 0.0673 0.7198 0.6351 0.058 Uiso 1 1 calc R . . . .
C62 C 0.5009(3) 0.8996(3) 0.3408(3) 0.0464(11) Uani 1 1 d . . . . .
H62 H 0.4894 0.8647 0.2889 0.056 Uiso 1 1 calc R . . . .
C38 C -0.2117(3) 0.6522(3) 0.4224(3) 0.0441(10) Uani 1 1 d . . . . .
H38 H -0.2516 0.6817 0.4355 0.053 Uiso 1 1 calc R . . . .
C60 C 0.5364(3) 0.7454(4) 0.5072(3) 0.0554(14) Uani 1 1 d . . . . .
H60 H 0.5456 0.7128 0.5449 0.066 Uiso 1 1 calc R . . . .
C21 C 0.0622(3) 0.7138(3) 0.1486(3) 0.0454(11) Uani 1 1 d . . . . .
C25 C 0.0423(3) 0.6238(3) 0.1408(3) 0.0443(10) Uani 1 1 d . . . . .
H25 H 0.0354 0.6122 0.1918 0.053 Uiso 1 1 calc R . . . .
C49 C 0.3156(3) 0.5946(3) 0.0772(2) 0.0413(10) Uani 1 1 d . . . . .
C12 C 0.2647(3) 0.8571(3) 0.5929(3) 0.0449(10) Uani 1 1 d . . . . .
H12A H 0.2248 0.8291 0.6160 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.2547 0.9117 0.5912 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.3192 0.8591 0.6238 0.067 Uiso 1 1 calc GR . . . .
C69 C 0.7010(3) 0.6945(3) 0.1196(3) 0.0433(10) Uani 1 1 d . . . . .
H69 H 0.7042 0.7449 0.1038 0.052 Uiso 1 1 calc R . . . .
C20 C 0.0500(4) 0.7509(4) 0.0837(3) 0.0641(16) Uani 1 1 d . . . . .
H20 H 0.0312 0.7191 0.0338 0.077 Uiso 1 1 calc R . . . .
C57 C 0.5100(3) 0.8445(3) 0.3983(3) 0.0429(10) Uani 1 1 d . . . . .
C36 C -0.1782(3) 0.5346(3) 0.3548(3) 0.0427(10) Uani 1 1 d . . . . .
H36 H -0.1949 0.4836 0.3222 0.051 Uiso 1 1 calc R . . . .
C22 C 0.1356(3) 0.9029(3) 0.3091(3) 0.0470(11) Uani 1 1 d . . . . .
H22 H 0.1441 0.8685 0.3489 0.056 Uiso 1 1 calc R . . . .
C71 C 0.7654(3) 0.5886(4) 0.1630(3) 0.0508(13) Uani 1 1 d . . . . .
H71 H 0.8133 0.5670 0.1771 0.061 Uiso 1 1 calc R . . . .
C31 C 0.0675(4) 0.9101(3) 0.6389(3) 0.0533(12) Uani 1 1 d . . . . .
H31 H 0.0753 0.9593 0.6738 0.064 Uiso 1 1 calc R . . . .
C65 C 0.5052(3) 0.6203(3) 0.4022(3) 0.0433(10) Uani 1 1 d . . . . .
H65 H 0.5162 0.6124 0.3496 0.052 Uiso 1 1 calc R . . . .
C11 C 0.3227(3) 0.8546(3) 0.4767(3) 0.0498(12) Uani 1 1 d . . . . .
H11A H 0.3765 0.8516 0.5062 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.3171 0.9108 0.4783 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.3161 0.8282 0.4233 0.075 Uiso 1 1 calc GR . . . .
C32 C 0.0494(3) 0.9094(3) 0.5598(3) 0.0452(10) Uani 1 1 d . . . . .
H32 H 0.0438 0.9576 0.5410 0.054 Uiso 1 1 calc R . . . .
C72 C 0.6914(3) 0.5467(3) 0.1665(3) 0.0471(11) Uani 1 1 d . . . . .
H72 H 0.6884 0.4962 0.1820 0.057 Uiso 1 1 calc R . . . .
C45 C 0.3207(3) 0.7393(4) 0.0772(3) 0.0508(12) Uani 1 1 d . . . . .
C48 C 0.2576(3) 0.5792(4) 0.0080(3) 0.0539(14) Uani 1 1 d . . . . .
H48 H 0.2358 0.5254 -0.0165 0.065 Uiso 1 1 calc R . . . .
C30 C 0.0743(4) 0.8404(4) 0.6670(3) 0.0581(14) Uani 1 1 d . . . . .
H30 H 0.0862 0.8417 0.7208 0.070 Uiso 1 1 calc R . . . .
F6 F 0.4957(4) 0.2780(4) 0.2811(5) 0.143(3) Uani 1 1 d . . . . .
C58 C 0.5347(3) 0.8762(4) 0.4766(3) 0.0549(14) Uani 1 1 d . . . . .
H58 H 0.5432 0.9325 0.4935 0.066 Uiso 1 1 calc R . . . .
C59 C 0.5470(4) 0.8273(4) 0.5298(3) 0.0636(17) Uani 1 1 d . . . . .
H59 H 0.5631 0.8503 0.5829 0.076 Uiso 1 1 calc R . . . .
C80 C 0.4746(3) 0.6273(4) 0.0143(3) 0.0573(15) Uani 1 1 d . . . . .
H80A H 0.4603 0.5744 0.0267 0.086 Uiso 1 1 calc GR . . . .
H80B H 0.5039 0.6228 -0.0270 0.086 Uiso 1 1 calc GR . . . .
H80C H 0.4252 0.6487 -0.0025 0.086 Uiso 1 1 calc GR . . . .
O5A O 0.4886(4) 0.4784(4) 0.2342(4) 0.0600(19) Uani 0.655(9) 1 d . . P B 1
C17 C 0.1087(3) 0.8480(3) 0.2299(3) 0.0466(11) Uani 1 1 d . . . . .
C46 C 0.2614(4) 0.7195(5) 0.0079(3) 0.0635(17) Uani 1 1 d . . . . .
H46 H 0.2423 0.7609 -0.0160 0.076 Uiso 1 1 calc R . . . .
C27 C -0.0365(3) 0.5874(4) 0.0823(3) 0.0560(13) Uani 1 1 d . . . . .
H27A H -0.0794 0.6165 0.0932 0.084 Uiso 1 1 calc GR . . . .
H27B H -0.0515 0.5311 0.0854 0.084 Uiso 1 1 calc GR . . . .
H27C H -0.0293 0.5913 0.0305 0.084 Uiso 1 1 calc GR . . . .
F4 F 0.4702(4) 0.3702(5) 0.3415(4) 0.133(3) Uani 1 1 d . . . . .
C23 C 0.2145(4) 0.9584(5) 0.3165(4) 0.0687(17) Uani 1 1 d . . . . .
H23A H 0.2567 0.9268 0.3095 0.103 Uiso 1 1 calc GR . . . .
H23B H 0.2301 0.9925 0.3676 0.103 Uiso 1 1 calc GR . . . .
H23C H 0.2077 0.9920 0.2773 0.103 Uiso 1 1 calc GR . . . .
C55 C 0.3395(4) 0.4500(4) 0.0554(3) 0.0578(14) Uani 1 1 d . . . . .
H55A H 0.3619 0.4098 0.0823 0.087 Uiso 1 1 calc GR . . . .
H55B H 0.3698 0.4611 0.0166 0.087 Uiso 1 1 calc GR . . . .
H55C H 0.2826 0.4297 0.0303 0.087 Uiso 1 1 calc GR . . . .
C47 C 0.2311(4) 0.6413(5) -0.0255(3) 0.0659(18) Uani 1 1 d . . . . .
H47 H 0.1913 0.6293 -0.0724 0.079 Uiso 1 1 calc R . . . .
C81 C 0.7909(3) 0.8950(3) 0.4569(3) 0.0516(12) Uani 1 1 d . . . . .
C24 C 0.0710(4) 0.9511(4) 0.3244(5) 0.0688(17) Uani 1 1 d . . . . .
H24A H 0.0672 0.9908 0.2908 0.103 Uiso 1 1 calc GR . . . .
H24B H 0.0852 0.9785 0.3782 0.103 Uiso 1 1 calc GR . . . .
H24C H 0.0188 0.9153 0.3141 0.103 Uiso 1 1 calc GR . . . .
C74A C 0.5543(15) 0.7854(14) 0.0751(19) 0.057(3) Uani 0.538(12) 1 d . U P C 1
C67 C 0.5667(3) 0.5821(4) 0.4529(4) 0.0598(15) Uani 1 1 d . . . . .
H67A H 0.6208 0.6142 0.4620 0.090 Uiso 1 1 calc GR . . . .
H67B H 0.5668 0.5277 0.4269 0.090 Uiso 1 1 calc GR . . . .
H67C H 0.5516 0.5799 0.5021 0.090 Uiso 1 1 calc GR . . . .
C19 C 0.0651(5) 0.8331(4) 0.0924(4) 0.076(2) Uani 1 1 d . . . . .
H19 H 0.0556 0.8571 0.0482 0.091 Uiso 1 1 calc R . . . .
C66 C 0.4211(3) 0.5772(4) 0.3955(4) 0.0666(17) Uani 1 1 d . . . . .
H66A H 0.4083 0.5836 0.4463 0.100 Uiso 1 1 calc GR . . . .
H66B H 0.4173 0.5203 0.3752 0.100 Uiso 1 1 calc GR . . . .
H66C H 0.3825 0.5998 0.3607 0.100 Uiso 1 1 calc GR . . . .
C26 C 0.1108(4) 0.5838(4) 0.1209(4) 0.0664(17) Uani 1 1 d . . . . .
H26A H 0.1145 0.5881 0.0683 0.100 Uiso 1 1 calc GR . . . .
H26B H 0.1004 0.5272 0.1250 0.100 Uiso 1 1 calc GR . . . .
H26C H 0.1618 0.6102 0.1566 0.100 Uiso 1 1 calc GR . . . .
C82 C 0.4664(4) 0.3426(5) 0.2685(4) 0.0728(19) Uani 1 1 d . . . . .
C18 C 0.0938(5) 0.8814(4) 0.1641(4) 0.0653(16) Uani 1 1 d . . . . .
H18 H 0.1035 0.9379 0.1685 0.078 Uiso 1 1 calc R . . . .
C79A C 0.5408(12) 0.7925(10) -0.0035(12) 0.063(3) Uani 0.538(12) 1 d . U P C 1
H79A H 0.5222 0.7469 -0.0434 0.076 Uiso 0.538(12) 1 calc R . P C 1
C52 C 0.3719(5) 0.8800(5) 0.0564(4) 0.0707(18) Uani 1 1 d . . . . .
H52A H 0.4056 0.8553 0.0252 0.106 Uiso 1 1 calc GR . . . .
H52B H 0.4011 0.9326 0.0849 0.106 Uiso 1 1 calc GR . . . .
H52C H 0.3215 0.8863 0.0230 0.106 Uiso 1 1 calc GR . . . .
C50 C 0.3523(5) 0.8263(4) 0.1135(4) 0.0644(16) Uani 1 1 d . . . . .
H50 H 0.4032 0.8290 0.1530 0.077 Uiso 1 1 calc R . . . .
C63 C 0.4281(7) 0.9410(7) 0.3428(6) 0.103(3) Uani 1 1 d . . . . .
H63A H 0.3800 0.9009 0.3382 0.154 Uiso 1 1 calc GR . . . .
H63B H 0.4195 0.9700 0.3000 0.154 Uiso 1 1 calc GR . . . .
H63C H 0.4380 0.9788 0.3914 0.154 Uiso 1 1 calc GR . . . .
C64 C 0.5777(6) 0.9586(6) 0.3470(7) 0.107(4) Uani 1 1 d . . . . .
H64A H 0.5883 0.9982 0.3946 0.161 Uiso 1 1 calc GR . . . .
H64B H 0.5710 0.9860 0.3029 0.161 Uiso 1 1 calc GR . . . .
H64C H 0.6233 0.9298 0.3474 0.161 Uiso 1 1 calc GR . . . .
C51 C 0.2903(7) 0.8588(5) 0.1548(5) 0.092(3) Uani 1 1 d . . . . .
H51A H 0.2427 0.8640 0.1167 0.138 Uiso 1 1 calc GR . . . .
H51B H 0.3145 0.9113 0.1867 0.138 Uiso 1 1 calc GR . . . .
H51C H 0.2740 0.8217 0.1873 0.138 Uiso 1 1 calc GR . . . .
C75A C 0.5813(10) 0.8528(9) 0.1315(10) 0.061(2) Uani 0.538(12) 1 d . U P C 1
H75A H 0.5884 0.8475 0.1838 0.073 Uiso 0.538(12) 1 calc R . P C 1
C78A C 0.5565(11) 0.8715(10) -0.0198(10) 0.074(3) Uani 0.538(12) 1 d . U P C 1
H78A H 0.5486 0.8781 -0.0718 0.088 Uiso 0.538(12) 1 calc R . P C 1
C77A C 0.5834(12) 0.9396(11) 0.0390(11) 0.077(3) Uani 0.538(12) 1 d . U P C 1
H77A H 0.5909 0.9917 0.0272 0.093 Uiso 0.538(12) 1 calc R . P C 1
C76A C 0.5983(11) 0.9287(9) 0.1139(10) 0.073(2) Uani 0.538(12) 1 d . U P C 1
H76A H 0.6205 0.9735 0.1542 0.088 Uiso 0.538(12) 1 calc R . P C 1
O4A O 0.5166(6) 0.3706(7) 0.1510(4) 0.085(3) Uani 0.655(9) 1 d . U P B 1
C74B C 0.5698(18) 0.7982(17) 0.081(2) 0.058(3) Uani 0.462(12) 1 d . U P C 2
C75B C 0.6162(13) 0.8537(12) 0.1468(12) 0.067(3) Uani 0.462(12) 1 d . U P C 2
H75B H 0.6271 0.8391 0.1960 0.080 Uiso 0.462(12) 1 calc R . P C 2
C76B C 0.6455(14) 0.9309(11) 0.1365(11) 0.075(3) Uani 0.462(12) 1 d . U P C 2
H76B H 0.6768 0.9697 0.1790 0.089 Uiso 0.462(12) 1 calc R . P C 2
C77B C 0.6285(14) 0.9502(11) 0.0643(11) 0.077(3) Uani 0.462(12) 1 d . U P C 2
H77B H 0.6471 1.0032 0.0586 0.093 Uiso 0.462(12) 1 calc R . P C 2
C78B C 0.5874(13) 0.8979(12) 0.0029(12) 0.071(3) Uani 0.462(12) 1 d . U P C 2
H78B H 0.5771 0.9140 -0.0456 0.085 Uiso 0.462(12) 1 calc R . P C 2
C79B C 0.5584(14) 0.8180(11) 0.0084(13) 0.062(3) Uani 0.462(12) 1 d . U P C 2
H79B H 0.5321 0.7793 -0.0361 0.074 Uiso 0.462(12) 1 calc R . P C 2
C101 C 0.2712(19) 0.7177(17) 0.7773(13) 0.091(5) Uani 0.591(14) 1 d . U P D 1
H10A H 0.2645 0.7190 0.7224 0.136 Uiso 0.591(14) 1 calc GR . P D 1
H10B H 0.2303 0.6754 0.7844 0.136 Uiso 0.591(14) 1 calc GR . P D 1
H10C H 0.3253 0.7070 0.7979 0.136 Uiso 0.591(14) 1 calc GR . P D 1
C100 C 0.2612(15) 0.7983(12) 0.8196(10) 0.108(4) Uani 0.591(14) 1 d . U P D 1
N5 N 0.2516(14) 0.8580(11) 0.8517(10) 0.139(7) Uani 0.591(14) 1 d . U P D 1
S2A S 0.5271(2) 0.4096(3) 0.2284(2) 0.0484(8) Uani 0.655(9) 1 d . U P B 1
O5B O 0.4912(8) 0.4348(9) 0.1632(7) 0.063(3) Uani 0.345(9) 1 d . U P B 2
O4B O 0.5354(12) 0.3083(12) 0.1604(9) 0.088(4) Uani 0.345(9) 1 d . U P B 2
O6B O 0.609(2) 0.4297(14) 0.2803(13) 0.052(4) Uani 0.345(9) 1 d . U P B 2
O10 O 0.8319(8) 0.8084(7) 0.0372(6) 0.096(3) Uani 0.5 1 d D U P . .
C87 C 0.8603(11) 0.8933(13) 0.1578(9) 0.096(5) Uani 0.5 1 d D U P . .
H87A H 0.9097 0.8704 0.1693 0.143 Uiso 0.5 1 calc GR . P . .
H87B H 0.8197 0.8680 0.1820 0.143 Uiso 0.5 1 calc GR . P . .
H87C H 0.8726 0.9510 0.1779 0.143 Uiso 0.5 1 calc GR . P . .
C85 C 0.8037(14) 0.7739(13) -0.0393(9) 0.110(5) Uani 0.5 1 d D U P . .
H85A H 0.7448 0.7567 -0.0460 0.132 Uiso 0.5 1 calc R . P . .
H85B H 0.8099 0.8184 -0.0677 0.132 Uiso 0.5 1 calc R . P . .
C86 C 0.8318(14) 0.8804(11) 0.0829(10) 0.112(5) Uani 0.5 1 d D U P . .
H86A H 0.8624 0.9227 0.0630 0.134 Uiso 0.5 1 calc R . P . .
H86B H 0.7751 0.8894 0.0741 0.134 Uiso 0.5 1 calc R . P . .
C84 C 0.8282(17) 0.7145(14) -0.0779(14) 0.132(8) Uani 0.5 1 d D U P . .
H84A H 0.7984 0.7039 -0.1316 0.199 Uiso 0.5 1 calc GR . P . .
H84B H 0.8184 0.6665 -0.0556 0.199 Uiso 0.5 1 calc GR . P . .
H84C H 0.8862 0.7288 -0.0752 0.199 Uiso 0.5 1 calc GR . P . .
O11 O 0.1205(11) 0.1396(10) 0.2182(11) 0.090(4) Uani 0.3333 1 d D U P E 2
C88 C 0.0213(17) 0.0790(13) 0.1040(11) 0.081(6) Uani 0.3333 1 d D U P E 2
H88A H -0.0098 0.1103 0.0719 0.121 Uiso 0.3333 1 calc GR . P E 2
H88B H -0.0116 0.0266 0.1006 0.121 Uiso 0.3333 1 calc GR . P E 2
H88C H 0.0704 0.0717 0.0860 0.121 Uiso 0.3333 1 calc GR . P E 2
C97 C 0.3367(17) 0.101(3) 0.184(2) 0.110(5) Uani 0.3333 1 d D U P F 1
H97A H 0.3283 0.0970 0.2359 0.132 Uiso 0.3333 1 calc R . P F 1
H97B H 0.3445 0.1592 0.1823 0.132 Uiso 0.3333 1 calc R . P F 1
C91 C 0.2159(18) 0.210(2) 0.328(2) 0.108(6) Uani 0.3333 1 d D U P E 2
H91A H 0.2365 0.2561 0.3080 0.163 Uiso 0.3333 1 calc GR . P E 2
H91B H 0.2479 0.1675 0.3195 0.163 Uiso 0.3333 1 calc GR . P E 2
H91C H 0.2199 0.2253 0.3835 0.163 Uiso 0.3333 1 calc GR . P E 2
C90 C 0.1395(18) 0.1826(18) 0.2929(14) 0.096(4) Uani 0.3333 1 d D U P E 2
H90A H 0.1114 0.2292 0.2928 0.115 Uiso 0.3333 1 calc R . P E 2
H90B H 0.1156 0.1483 0.3248 0.115 Uiso 0.3333 1 calc R . P E 2
C89 C 0.0411(13) 0.1171(14) 0.1758(12) 0.088(5) Uani 0.3333 1 d D U P E 2
H89A H 0.0122 0.0835 0.2051 0.105 Uiso 0.3333 1 calc R . P E 2
H89B H 0.0176 0.1666 0.1766 0.105 Uiso 0.3333 1 calc R . P E 2
O13 O 0.4112(13) 0.0790(13) 0.1824(14) 0.111(4) Uani 0.3333 1 d D U P F 1
C96 C 0.2665(17) 0.0703(18) 0.1366(18) 0.101(6) Uani 0.3333 1 d D U P F 1
H96A H 0.2687 0.0790 0.0847 0.151 Uiso 0.3333 1 calc GR . P F 1
H96B H 0.2239 0.0960 0.1535 0.151 Uiso 0.3333 1 calc GR . P F 1
H96C H 0.2548 0.0127 0.1362 0.151 Uiso 0.3333 1 calc GR . P F 1
C98 C 0.4900(14) 0.114(2) 0.2198(19) 0.113(6) Uani 0.3333 1 d D U P F 1
H98A H 0.4923 0.1724 0.2245 0.135 Uiso 0.3333 1 calc R . P F 1
H98B H 0.4973 0.1027 0.2726 0.135 Uiso 0.3333 1 calc R . P F 1
C99 C 0.555(2) 0.098(3) 0.196(2) 0.117(8) Uani 0.3333 1 d D U P F 1
H99A H 0.5453 0.0946 0.1403 0.176 Uiso 0.3333 1 calc GR . P F 1
H99B H 0.5678 0.0476 0.2094 0.176 Uiso 0.3333 1 calc GR . P F 1
H99C H 0.6008 0.1415 0.2211 0.176 Uiso 0.3333 1 calc GR . P F 1
C102 C 0.333(2) 0.7979(18) 0.8093(16) 0.116(5) Uani 0.409(14) 1 d . U P D 2
C103 C 0.287(3) 0.731(3) 0.795(2) 0.110(7) Uani 0.409(14) 1 d . U P D 2
H10D H 0.2487 0.7251 0.7456 0.165 Uiso 0.409(14) 1 calc GR . P D 2
H10E H 0.2564 0.7284 0.8356 0.165 Uiso 0.409(14) 1 calc GR . P D 2
H10F H 0.3188 0.6884 0.7939 0.165 Uiso 0.409(14) 1 calc GR . P D 2
N6 N 0.379(2) 0.8564(19) 0.8216(19) 0.161(10) Uani 0.409(14) 1 d . U P D 2
O12 O 0.2453(12) 0.1535(12) 0.2569(13) 0.100(4) Uani 0.3333 1 d D U P G 3
C92 C 0.1626(19) 0.200(2) 0.331(2) 0.107(6) Uani 0.3333 1 d D U P G 3
H92A H 0.1386 0.2206 0.2852 0.161 Uiso 0.3333 1 calc GR . P G 3
H92B H 0.1639 0.2383 0.3770 0.161 Uiso 0.3333 1 calc GR . P G 3
H92C H 0.1302 0.1487 0.3314 0.161 Uiso 0.3333 1 calc GR . P G 3
C94 C 0.3214(15) 0.133(2) 0.2638(19) 0.108(5) Uani 0.3333 1 d D U P G 3
H94A H 0.3603 0.1793 0.2962 0.129 Uiso 0.3333 1 calc R . P G 3
H94B H 0.3224 0.0890 0.2936 0.129 Uiso 0.3333 1 calc R . P G 3
C93 C 0.2370(19) 0.190(2) 0.3279(16) 0.099(5) Uani 0.3333 1 d D U P G 3
H93A H 0.2557 0.1573 0.3664 0.118 Uiso 0.3333 1 calc R . P G 3
H93B H 0.2728 0.2429 0.3428 0.118 Uiso 0.3333 1 calc R . P G 3
C95 C 0.351(3) 0.110(4) 0.204(2) 0.113(6) Uani 0.3333 1 d D U P G 3
H95A H 0.3071 0.0789 0.1618 0.169 Uiso 0.3333 1 calc GR . P G 3
H95B H 0.3920 0.0774 0.2175 0.169 Uiso 0.3333 1 calc GR . P G 3
H95C H 0.3752 0.1576 0.1870 0.169 Uiso 0.3333 1 calc GR . P G 3
S3A S 0.94343(8) 0.42331(10) 0.23572(7) 0.0405(6) Uani 0.869(7) 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C41 2.130(4) . ?
Ag1 C1 2.149(4) . ?
Cl1 C3 1.699(4) . ?
P1 C2 1.795(4) . ?
P1 C34 1.789(4) . ?
P1 C28 1.783(4) . ?
P1 C40 1.789(4) . ?
Cl2 C43 1.693(4) . ?
P2 C42 1.789(4) . ?
P2 C68 1.791(5) . ?
P2 C80 1.773(6) . ?
P2 C74A 1.70(2) . ?
P2 C74B 1.91(3) . ?
F8 C83 1.345(9) . ?
F9 C83 1.313(8) . ?
F7 C83 1.313(9) . ?
C83 S3B 1.752(13) . ?
C83 S3A 1.830(7) . ?
S1 O1 1.431(4) . ?
S1 O3 1.447(5) . ?
S1 O2 1.436(5) . ?
S1 C81 1.841(7) . ?
S2B C82 1.875(12) . ?
S2B O5B 1.410(15) . ?
S2B O4B 1.45(2) . ?
S2B O6B 1.70(3) . ?
N1 C2 1.424(5) . ?
N1 C4 1.448(5) . ?
N1 C1 1.342(5) . ?
N2 C3 1.374(6) . ?
N2 C1 1.358(5) . ?
N2 C16 1.462(5) . ?
F3 C81 1.320(7) . ?
N3 C42 1.401(5) . ?
N3 C41 1.358(5) . ?
N3 C44 1.453(5) . ?
F2 C81 1.316(7) . ?
N4 C43 1.366(5) . ?
N4 C41 1.376(5) . ?
N4 C56 1.455(5) . ?
F1 C81 1.335(7) . ?
O7 S3A 1.428(4) . ?
C2 C3 1.361(6) . ?
O8 S3A 1.436(5) . ?
O9 S3A 1.411(4) . ?
C42 C43 1.362(6) . ?
C13 H13 1.0000 . ?
C13 C9 1.514(6) . ?
C13 C14 1.533(6) . ?
C13 C15 1.532(6) . ?
C5 C4 1.397(6) . ?
C5 C6 1.398(6) . ?
C5 C10 1.520(6) . ?
C34 C35 1.397(6) . ?
C34 C39 1.386(6) . ?
F5 C82 1.303(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C53 1.525(7) . ?
C4 C9 1.399(6) . ?
C28 C33 1.382(7) . ?
C28 C29 1.401(7) . ?
C9 C8 1.398(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(7) . ?
C39 H39 0.9500 . ?
C39 C38 1.394(6) . ?
C73 H73 0.9500 . ?
C73 C68 1.398(7) . ?
C73 C72 1.384(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C70 H70 0.9500 . ?
C70 C69 1.388(8) . ?
C70 C71 1.381(9) . ?
C61 C56 1.393(7) . ?
C61 C60 1.402(6) . ?
C61 C65 1.517(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(7) . ?
C56 C57 1.395(7) . ?
C8 H8 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.383(8) . ?
C37 C36 1.379(8) . ?
O6A S2A 1.344(19) . ?
C44 C49 1.399(7) . ?
C44 C45 1.394(7) . ?
C10 H10 1.0000 . ?
C10 C12 1.525(6) . ?
C10 C11 1.536(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C49 1.519(7) . ?
C53 C55 1.531(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.390(7) . ?
C16 C21 1.392(7) . ?
C16 C17 1.395(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C68 C69 1.384(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(7) . ?
C62 H62 1.0000 . ?
C62 C57 1.509(8) . ?
C62 C63 1.523(9) . ?
C62 C64 1.521(9) . ?
C38 H38 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.380(10) . ?
C21 C25 1.513(7) . ?
C21 C20 1.413(7) . ?
C25 H25 1.0000 . ?
C25 C27 1.525(7) . ?
C25 C26 1.516(8) . ?
C49 C48 1.396(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C69 H69 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.378(10) . ?
C57 C58 1.393(6) . ?
C36 H36 0.9500 . ?
C22 H22 1.0000 . ?
C22 C17 1.534(7) . ?
C22 C23 1.513(8) . ?
C22 C24 1.515(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.388(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(8) . ?
C31 C30 1.381(9) . ?
C65 H65 1.0000 . ?
C65 C67 1.539(7) . ?
C65 C66 1.500(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C32 H32 0.9500 . ?
C72 H72 0.9500 . ?
C45 C46 1.407(8) . ?
C45 C50 1.514(9) . ?
C48 H48 0.9500 . ?
C48 C47 1.390(10) . ?
C30 H30 0.9500 . ?
F6 C82 1.311(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.374(10) . ?
C59 H59 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O5A S2A 1.432(8) . ?
C17 C18 1.393(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.367(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
F4 C82 1.319(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C47 H47 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C74A C79A 1.42(3) . ?
C74A C75A 1.38(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.384(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C82 S2A 1.778(8) . ?
C18 H18 0.9500 . ?
C79A H79A 0.9500 . ?
C79A C78A 1.433(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C50 1.541(9) . ?
C50 H50 1.0000 . ?
C50 C51 1.536(11) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C75A H75A 0.9500 . ?
C75A C76A 1.395(19) . ?
C78A H78A 0.9500 . ?
C78A C77A 1.41(3) . ?
C77A H77A 0.9500 . ?
C77A C76A 1.37(2) . ?
C76A H76A 0.9500 . ?
O4A S2A 1.421(8) . ?
C74B C75B 1.42(3) . ?
C74B C79B 1.39(3) . ?
C75B H75B 0.9500 . ?
C75B C76B 1.41(2) . ?
C76B H76B 0.9500 . ?
C76B C77B 1.38(2) . ?
C77B H77B 0.9500 . ?
C77B C78B 1.32(3) . ?
C78B H78B 0.9500 . ?
C78B C79B 1.42(2) . ?
C79B H79B 0.9500 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 C100 1.53(4) . ?
C100 N5 1.15(3) . ?
O10 C85 1.379(13) . ?
O10 C86 1.379(13) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C86 1.319(15) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C84 1.313(15) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O11 C90 1.389(14) . ?
O11 C89 1.390(14) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C88 C89 1.317(15) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 O13 1.388(14) . ?
C97 C96 1.317(16) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C90 1.320(15) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
O13 C98 1.388(14) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.320(16) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C102 C103 1.26(5) . ?
C102 N6 1.15(4) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
O12 C94 1.385(14) . ?
O12 C93 1.386(14) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 C93 1.319(15) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.318(16) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 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
C41 Ag1 C1 178.27(15) . . ?
C34 P1 C2 106.98(19) . . ?
C28 P1 C2 109.7(2) . . ?
C28 P1 C34 110.7(2) . . ?
C28 P1 C40 109.2(2) . . ?
C40 P1 C2 112.5(2) . . ?
C40 P1 C34 107.7(2) . . ?
C42 P2 C68 106.5(2) . . ?
C42 P2 C74B 109.0(11) . . ?
C68 P2 C74B 106.5(10) . . ?
C80 P2 C42 112.4(2) . . ?
C80 P2 C68 107.8(2) . . ?
C80 P2 C74B 114.1(11) . . ?
C74A P2 C42 109.0(10) . . ?
C74A P2 C68 113.1(9) . . ?
C74A P2 C80 108.1(10) . . ?
F8 C83 S3B 129.1(7) . . ?
F8 C83 S3A 110.0(5) . . ?
F9 C83 F8 108.8(6) . . ?
F9 C83 S3B 112.6(6) . . ?
F9 C83 S3A 111.7(4) . . ?
F7 C83 F8 104.8(5) . . ?
F7 C83 F9 109.6(6) . . ?
F7 C83 S3B 88.1(7) . . ?
F7 C83 S3A 111.6(5) . . ?
O1 S1 O3 114.0(3) . . ?
O1 S1 O2 114.9(3) . . ?
O1 S1 C81 104.0(3) . . ?
O3 S1 C81 102.8(3) . . ?
O2 S1 O3 116.1(3) . . ?
O2 S1 C81 102.5(3) . . ?
O5B S2B C82 110.8(9) . . ?
O5B S2B O4B 113.8(12) . . ?
O5B S2B O6B 115.7(12) . . ?
O4B S2B C82 97.8(9) . . ?
O4B S2B O6B 119.8(15) . . ?
O6B S2B C82 94.8(11) . . ?
C2 N1 C4 122.6(3) . . ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C4 126.2(3) . . ?
C3 N2 C16 122.9(4) . . ?
C1 N2 C3 110.4(3) . . ?
C1 N2 C16 126.5(4) . . ?
C42 N3 C44 123.0(3) . . ?
C41 N3 C42 112.6(3) . . ?
C41 N3 C44 124.3(4) . . ?
C43 N4 C41 111.4(3) . . ?
C43 N4 C56 122.3(3) . . ?
C41 N4 C56 125.5(3) . . ?
N1 C2 P1 127.9(3) . . ?
C3 C2 P1 127.5(3) . . ?
C3 C2 N1 104.1(3) . . ?
N3 C42 P2 128.9(3) . . ?
C43 C42 P2 126.0(3) . . ?
C43 C42 N3 104.5(4) . . ?
C9 C13 H13 107.4 . . ?
C9 C13 C14 111.5(3) . . ?
C9 C13 C15 113.4(4) . . ?
C14 C13 H13 107.4 . . ?
C15 C13 H13 107.4 . . ?
C15 C13 C14 109.4(4) . . ?
N4 C43 Cl2 121.2(3) . . ?
C42 C43 Cl2 130.4(3) . . ?
C42 C43 N4 108.3(4) . . ?
N3 C41 Ag1 129.1(3) . . ?
N3 C41 N4 103.2(3) . . ?
N4 C41 Ag1 127.6(3) . . ?
C4 C5 C6 116.5(4) . . ?
C4 C5 C10 123.0(4) . . ?
C6 C5 C10 120.5(4) . . ?
C35 C34 P1 118.4(3) . . ?
C39 C34 P1 120.2(3) . . ?
C39 C34 C35 121.3(4) . . ?
N2 C3 Cl1 121.9(3) . . ?
C2 C3 Cl1 129.4(3) . . ?
C2 C3 N2 108.7(4) . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
C5 C4 N1 117.6(4) . . ?
C5 C4 C9 124.2(4) . . ?
C9 C4 N1 118.1(3) . . ?
N1 C1 Ag1 127.0(3) . . ?
N1 C1 N2 105.5(3) . . ?
N2 C1 Ag1 127.5(3) . . ?
C33 C28 P1 119.5(3) . . ?
C33 C28 C29 121.3(4) . . ?
C29 C28 P1 119.1(4) . . ?
C4 C9 C13 122.8(4) . . ?
C8 C9 C13 120.4(4) . . ?
C8 C9 C4 116.7(4) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.9(4) . . ?
C36 C35 H35 120.6 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C34 C39 H39 120.6 . . ?
C34 C39 C38 118.8(5) . . ?
C38 C39 H39 120.6 . . ?
C68 C73 H73 120.5 . . ?
C72 C73 H73 120.5 . . ?
C72 C73 C68 119.0(5) . . ?
P1 C40 H40A 109.5 . . ?
P1 C40 H40B 109.5 . . ?
P1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C69 C70 H70 119.7 . . ?
C71 C70 H70 119.7 . . ?
C71 C70 C69 120.7(5) . . ?
C56 C61 C60 115.9(5) . . ?
C56 C61 C65 121.8(4) . . ?
C60 C61 C65 122.2(5) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.1(4) . . ?
C8 C7 H7 119.9 . . ?
C61 C56 N4 118.3(4) . . ?
C61 C56 C57 124.7(4) . . ?
C57 C56 N4 116.7(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.5(4) . . ?
C49 C44 N3 117.8(4) . . ?
C45 C44 N3 117.3(5) . . ?
C45 C44 C49 124.7(4) . . ?
C5 C10 H10 108.0 . . ?
C5 C10 C12 112.8(4) . . ?
C5 C10 C11 110.6(4) . . ?
C12 C10 H10 108.0 . . ?
C12 C10 C11 109.4(4) . . ?
C11 C10 H10 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C54 C53 H53 107.5 . . ?
C54 C53 C55 108.8(5) . . ?
C49 C53 C54 111.3(4) . . ?
C49 C53 H53 107.5 . . ?
C49 C53 C55 114.0(4) . . ?
C55 C53 H53 107.5 . . ?
C28 C33 H33 120.2 . . ?
C28 C33 C32 119.5(4) . . ?
C32 C33 H33 120.2 . . ?
C21 C16 N2 117.8(4) . . ?
C21 C16 C17 124.8(4) . . ?
C17 C16 N2 117.2(4) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C73 C68 P2 118.8(3) . . ?
C69 C68 P2 119.9(4) . . ?
C69 C68 C73 121.3(4) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 118.9(5) . . ?
C30 C29 H29 120.5 . . ?
C57 C62 H62 106.3 . . ?
C57 C62 C63 111.9(5) . . ?
C57 C62 C64 113.4(5) . . ?
C63 C62 H62 106.3 . . ?
C64 C62 H62 106.3 . . ?
C64 C62 C63 112.1(8) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 C39 120.4(5) . . ?
C37 C38 H38 119.8 . . ?
C61 C60 H60 119.5 . . ?
C59 C60 C61 120.9(6) . . ?
C59 C60 H60 119.5 . . ?
C16 C21 C25 122.6(4) . . ?
C16 C21 C20 116.1(5) . . ?
C20 C21 C25 121.3(5) . . ?
C21 C25 H25 107.5 . . ?
C21 C25 C27 112.5(5) . . ?
C21 C25 C26 111.5(5) . . ?
C27 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C26 C25 C27 110.2(5) . . ?
C44 C49 C53 122.7(4) . . ?
C48 C49 C44 116.0(5) . . ?
C48 C49 C53 121.3(5) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C70 C69 H69 120.7 . . ?
C68 C69 C70 118.6(5) . . ?
C68 C69 H69 120.7 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.4(6) . . ?
C19 C20 H20 119.8 . . ?
C56 C57 C62 123.6(4) . . ?
C58 C57 C56 116.3(5) . . ?
C58 C57 C62 120.1(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(5) . . ?
C37 C36 H36 119.9 . . ?
C17 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C23 C22 C17 111.4(5) . . ?
C23 C22 C24 110.0(5) . . ?
C24 C22 H22 108.1 . . ?
C24 C22 C17 111.0(5) . . ?
C70 C71 H71 119.8 . . ?
C70 C71 C72 120.3(5) . . ?
C72 C71 H71 119.8 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(5) . . ?
C61 C65 H65 107.3 . . ?
C61 C65 C67 113.6(4) . . ?
C67 C65 H65 107.3 . . ?
C66 C65 C61 111.1(5) . . ?
C66 C65 H65 107.3 . . ?
C66 C65 C67 109.9(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 . . ?
C33 C32 C31 119.3(5) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C73 C72 C71 120.0(5) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C44 C45 C46 116.3(6) . . ?
C44 C45 C50 123.9(5) . . ?
C46 C45 C50 119.7(6) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 C49 121.0(6) . . ?
C47 C48 H48 119.5 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30 120.1 . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 121.1(6) . . ?
C59 C58 H58 119.5 . . ?
C60 C59 H59 119.5 . . ?
C58 C59 C60 121.0(5) . . ?
C58 C59 H59 119.5 . . ?
P2 C80 H80A 109.5 . . ?
P2 C80 H80B 109.5 . . ?
P2 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C16 C17 C22 123.7(4) . . ?
C18 C17 C16 116.6(5) . . ?
C18 C17 C22 119.6(5) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(6) . . ?
C47 C46 H46 119.6 . . ?
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 . . ?
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 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C48 C47 H47 119.4 . . ?
C46 C47 C48 121.1(5) . . ?
C46 C47 H47 119.4 . . ?
F3 C81 S1 110.9(4) . . ?
F3 C81 F1 106.5(5) . . ?
F2 C81 S1 112.2(4) . . ?
F2 C81 F3 109.9(5) . . ?
F2 C81 F1 106.4(5) . . ?
F1 C81 S1 110.7(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 . . ?
C79A C74A P2 118.4(17) . . ?
C75A C74A P2 122(2) . . ?
C75A C74A C79A 119.9(18) . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C20 C19 H19 119.3 . . ?
C20 C19 C18 121.4(5) . . ?
C18 C19 H19 119.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
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 . . ?
F5 C82 S2B 110.3(6) . . ?
F5 C82 F6 109.7(7) . . ?
F5 C82 F4 109.8(7) . . ?
F5 C82 S2A 114.3(6) . . ?
F6 C82 S2B 102.2(7) . . ?
F6 C82 F4 94.7(7) . . ?
F6 C82 S2A 114.7(6) . . ?
F4 C82 S2B 127.4(7) . . ?
F4 C82 S2A 111.8(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C74A C79A H79A 121.5 . . ?
C74A C79A C78A 117.0(16) . . ?
C78A C79A H79A 121.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
C45 C50 C52 114.2(6) . . ?
C45 C50 H50 107.9 . . ?
C45 C50 C51 109.0(7) . . ?
C52 C50 H50 107.9 . . ?
C51 C50 C52 109.7(5) . . ?
C51 C50 H50 107.9 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C74A C75A H75A 119.1 . . ?
C74A C75A C76A 121.9(17) . . ?
C76A C75A H75A 119.1 . . ?
C79A C78A H78A 119.0 . . ?
C77A C78A C79A 121.9(14) . . ?
C77A C78A H78A 119.0 . . ?
C78A C77A H77A 120.8 . . ?
C76A C77A C78A 118.4(13) . . ?
C76A C77A H77A 120.8 . . ?
C75A C76A H76A 119.6 . . ?
C77A C76A C75A 120.8(16) . . ?
C77A C76A H76A 119.6 . . ?
C75B C74B P2 116(2) . . ?
C79B C74B P2 123(2) . . ?
C79B C74B C75B 121.1(19) . . ?
C74B C75B H75B 121.2 . . ?
C76B C75B C74B 117.5(19) . . ?
C76B C75B H75B 121.2 . . ?
C75B C76B H76B 120.1 . . ?
C77B C76B C75B 119.8(18) . . ?
C77B C76B H76B 120.1 . . ?
C76B C77B H77B 118.7 . . ?
C78B C77B C76B 122.6(16) . . ?
C78B C77B H77B 118.7 . . ?
C77B C78B H78B 119.6 . . ?
C77B C78B C79B 120.9(16) . . ?
C79B C78B H78B 119.6 . . ?
C74B C79B C78B 117.9(19) . . ?
C74B C79B H79B 121.0 . . ?
C78B C79B H79B 121.0 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
N5 C100 C101 178(3) . . ?
O6A S2A O5A 122.9(9) . . ?
O6A S2A C82 107.0(9) . . ?
O6A S2A O4A 106.8(9) . . ?
O5A S2A C82 101.9(4) . . ?
O4A S2A O5A 112.3(5) . . ?
O4A S2A C82 104.2(6) . . ?
C85 O10 C86 136.4(17) . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
O10 C85 H85A 105.4 . . ?
O10 C85 H85B 105.4 . . ?
H85A C85 H85B 106.0 . . ?
C84 C85 O10 128(2) . . ?
C84 C85 H85A 105.4 . . ?
C84 C85 H85B 105.4 . . ?
O10 C86 H86A 107.0 . . ?
O10 C86 H86B 107.0 . . ?
C87 C86 O10 121.2(18) . . ?
C87 C86 H86A 107.0 . . ?
C87 C86 H86B 107.0 . . ?
H86A C86 H86B 106.8 . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
C85 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C90 O11 C89 122(2) . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H97A C97 H97B 106.0 . . ?
O13 C97 H97A 105.4 . . ?
O13 C97 H97B 105.4 . . ?
C96 C97 H97A 105.4 . . ?
C96 C97 H97B 105.4 . . ?
C96 C97 O13 128(3) . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
O11 C90 H90A 107.4 . . ?
O11 C90 H90B 107.4 . . ?
C91 C90 O11 120(3) . . ?
C91 C90 H90A 107.4 . . ?
C91 C90 H90B 107.4 . . ?
H90A C90 H90B 106.9 . . ?
O11 C89 H89A 106.5 . . ?
O11 C89 H89B 106.5 . . ?
C88 C89 O11 123(2) . . ?
C88 C89 H89A 106.5 . . ?
C88 C89 H89B 106.5 . . ?
H89A C89 H89B 106.5 . . ?
C98 O13 C97 133(3) . . ?
C97 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
C97 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O13 C98 H98A 106.1 . . ?
O13 C98 H98B 106.1 . . ?
H98A C98 H98B 106.3 . . ?
C99 C98 O13 125(3) . . ?
C99 C98 H98A 106.1 . . ?
C99 C98 H98B 106.1 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N6 C102 C103 176(6) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C94 O12 C93 110(2) . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
O12 C94 H94A 106.8 . . ?
O12 C94 H94B 106.8 . . ?
H94A C94 H94B 106.6 . . ?
C95 C94 O12 122(3) . . ?
C95 C94 H94A 106.8 . . ?
C95 C94 H94B 106.8 . . ?
O12 C93 H93A 108.6 . . ?
O12 C93 H93B 108.6 . . ?
C92 C93 O12 115(3) . . ?
C92 C93 H93A 108.6 . . ?
C92 C93 H93B 108.6 . . ?
H93A C93 H93B 107.6 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O7 S3A C83 102.7(3) . . ?
O7 S3A O8 113.2(3) . . ?
O8 S3A C83 103.4(3) . . ?
O9 S3A C83 104.1(3) . . ?
O9 S3A O7 116.3(3) . . ?
O9 S3A O8 114.8(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
P1 C2 C3 Cl1 -5.9(6) . . . . ?
P1 C2 C3 N2 172.2(3) . . . . ?
P1 C34 C35 C36 177.4(3) . . . . ?
P1 C34 C39 C38 -177.9(4) . . . . ?
P1 C28 C33 C32 178.4(4) . . . . ?
P1 C28 C29 C30 -179.2(5) . . . . ?
P2 C42 C43 Cl2 -7.2(7) . . . . ?
P2 C42 C43 N4 171.2(3) . . . . ?
P2 C68 C69 C70 -178.7(4) . . . . ?
P2 C74A C79A C78A -179.7(16) . . . . ?
P2 C74A C75A C76A 177.8(15) . . . . ?
P2 C74B C75B C76B 176.5(18) . . . . ?
P2 C74B C79B C78B -178(2) . . . . ?
F8 C83 S3A O7 -177.6(5) . . . . ?
F8 C83 S3A O8 -59.7(5) . . . . ?
F8 C83 S3A O9 60.7(5) . . . . ?
F9 C83 S3A O7 -56.7(7) . . . . ?
F9 C83 S3A O8 61.2(6) . . . . ?
F9 C83 S3A O9 -178.4(6) . . . . ?
F7 C83 S3A O7 66.4(5) . . . . ?
F7 C83 S3A O8 -175.6(5) . . . . ?
F7 C83 S3A O9 -55.3(6) . . . . ?
N1 C2 C3 Cl1 -178.2(3) . . . . ?
N1 C2 C3 N2 -0.2(4) . . . . ?
N1 C4 C9 C13 0.7(6) . . . . ?
N1 C4 C9 C8 -177.2(4) . . . . ?
N2 C16 C21 C25 -1.2(7) . . . . ?
N2 C16 C21 C20 178.8(5) . . . . ?
N2 C16 C17 C22 -1.3(8) . . . . ?
N2 C16 C17 C18 -177.5(5) . . . . ?
N3 C42 C43 Cl2 -178.9(4) . . . . ?
N3 C42 C43 N4 -0.4(5) . . . . ?
N3 C44 C49 C53 2.4(7) . . . . ?
N3 C44 C49 C48 -175.9(4) . . . . ?
N3 C44 C45 C46 176.6(5) . . . . ?
N3 C44 C45 C50 -5.5(8) . . . . ?
N4 C56 C57 C62 0.4(6) . . . . ?
N4 C56 C57 C58 -177.6(4) . . . . ?
C2 P1 C34 C35 64.7(4) . . . . ?
C2 P1 C34 C39 -118.5(4) . . . . ?
C2 P1 C28 C33 41.2(4) . . . . ?
C2 P1 C28 C29 -141.4(4) . . . . ?
C2 N1 C4 C5 -90.6(5) . . . . ?
C2 N1 C4 C9 85.9(5) . . . . ?
C2 N1 C1 Ag1 -177.3(3) . . . . ?
C2 N1 C1 N2 0.3(4) . . . . ?
O1 S1 C81 F3 -174.3(4) . . . . ?
O1 S1 C81 F2 -51.0(5) . . . . ?
O1 S1 C81 F1 67.7(4) . . . . ?
C42 P2 C68 C73 56.6(4) . . . . ?
C42 P2 C68 C69 -124.3(4) . . . . ?
C42 P2 C74A C79A -140.7(15) . . . . ?
C42 P2 C74A C75A 40(2) . . . . ?
C42 N3 C41 Ag1 -178.2(3) . . . . ?
C42 N3 C41 N4 -0.8(5) . . . . ?
C42 N3 C44 C49 84.0(6) . . . . ?
C42 N3 C44 C45 -91.4(5) . . . . ?
C13 C9 C8 C7 -177.5(4) . . . . ?
C43 N4 C41 Ag1 178.0(3) . . . . ?
C43 N4 C41 N3 0.5(5) . . . . ?
C43 N4 C56 C61 -89.0(5) . . . . ?
C43 N4 C56 C57 85.0(5) . . . . ?
O3 S1 C81 F3 66.6(4) . . . . ?
O3 S1 C81 F2 -170.1(4) . . . . ?
O3 S1 C81 F1 -51.4(5) . . . . ?
C41 N3 C42 P2 -170.5(3) . . . . ?
C41 N3 C42 C43 0.8(5) . . . . ?
C41 N3 C44 C49 -98.7(5) . . . . ?
C41 N3 C44 C45 85.8(6) . . . . ?
C41 N4 C43 Cl2 178.6(3) . . . . ?
C41 N4 C43 C42 -0.1(5) . . . . ?
C41 N4 C56 C61 101.8(5) . . . . ?
C41 N4 C56 C57 -84.2(5) . . . . ?
C5 C4 C9 C13 177.0(4) . . . . ?
C5 C4 C9 C8 -0.9(6) . . . . ?
C5 C6 C7 C8 1.3(8) . . . . ?
C34 P1 C2 N1 -153.4(4) . . . . ?
C34 P1 C2 C3 36.0(4) . . . . ?
C34 P1 C28 C33 -76.6(4) . . . . ?
C34 P1 C28 C29 100.7(4) . . . . ?
C34 C35 C36 C37 0.7(7) . . . . ?
C34 C39 C38 C37 0.5(7) . . . . ?
F5 C82 S2A O6A -167.9(10) . . . . ?
F5 C82 S2A O5A 61.9(8) . . . . ?
F5 C82 S2A O4A -55.0(9) . . . . ?
C3 N2 C1 Ag1 177.1(3) . . . . ?
C3 N2 C1 N1 -0.5(5) . . . . ?
C3 N2 C16 C21 -89.6(6) . . . . ?
C3 N2 C16 C17 86.2(6) . . . . ?
C54 C53 C49 C44 83.9(5) . . . . ?
C54 C53 C49 C48 -97.9(5) . . . . ?
C4 N1 C2 P1 6.0(6) . . . . ?
C4 N1 C2 C3 178.4(4) . . . . ?
C4 N1 C1 Ag1 4.3(6) . . . . ?
C4 N1 C1 N2 -178.1(4) . . . . ?
C4 C5 C6 C7 -1.6(7) . . . . ?
C4 C5 C10 C12 142.2(4) . . . . ?
C4 C5 C10 C11 -94.9(5) . . . . ?
C4 C9 C8 C7 0.4(6) . . . . ?
C1 N1 C2 P1 -172.4(3) . . . . ?
C1 N1 C2 C3 -0.1(4) . . . . ?
C1 N1 C4 C5 87.6(5) . . . . ?
C1 N1 C4 C9 -95.8(5) . . . . ?
C1 N2 C3 Cl1 178.6(3) . . . . ?
C1 N2 C3 C2 0.4(5) . . . . ?
C1 N2 C16 C21 97.3(6) . . . . ?
C1 N2 C16 C17 -86.9(6) . . . . ?
C28 P1 C2 N1 86.5(4) . . . . ?
C28 P1 C2 C3 -84.1(4) . . . . ?
C28 P1 C34 C35 -175.8(3) . . . . ?
C28 P1 C34 C39 0.9(4) . . . . ?
C28 C33 C32 C31 0.5(7) . . . . ?
C28 C29 C30 C31 1.1(10) . . . . ?
C35 C34 C39 C38 -1.3(7) . . . . ?
O2 S1 C81 F3 -54.3(5) . . . . ?
O2 S1 C81 F2 69.1(5) . . . . ?
O2 S1 C81 F1 -172.3(4) . . . . ?
C6 C5 C4 N1 177.8(4) . . . . ?
C6 C5 C4 C9 1.5(6) . . . . ?
C6 C5 C10 C12 -37.2(6) . . . . ?
C6 C5 C10 C11 85.7(5) . . . . ?
C6 C7 C8 C9 -0.6(7) . . . . ?
C39 C34 C35 C36 0.7(7) . . . . ?
C73 C68 C69 C70 0.4(7) . . . . ?
C40 P1 C2 N1 -35.3(4) . . . . ?
C40 P1 C2 C3 154.1(4) . . . . ?
C40 P1 C34 C35 -56.5(4) . . . . ?
C40 P1 C34 C39 120.3(4) . . . . ?
C40 P1 C28 C33 164.9(3) . . . . ?
C40 P1 C28 C29 -17.7(4) . . . . ?
C70 C71 C72 C73 -1.1(8) . . . . ?
C61 C56 C57 C62 174.0(4) . . . . ?
C61 C56 C57 C58 -4.0(7) . . . . ?
C61 C60 C59 C58 -0.4(9) . . . . ?
C56 N4 C43 Cl2 8.0(6) . . . . ?
C56 N4 C43 C42 -170.6(4) . . . . ?
C56 N4 C41 Ag1 -11.8(6) . . . . ?
C56 N4 C41 N3 170.7(4) . . . . ?
C56 C61 C60 C59 -2.2(8) . . . . ?
C56 C61 C65 C67 145.7(5) . . . . ?
C56 C61 C65 C66 -89.7(6) . . . . ?
C56 C57 C58 C59 1.1(8) . . . . ?
C44 N3 C42 P2 7.0(7) . . . . ?
C44 N3 C42 C43 178.4(4) . . . . ?
C44 N3 C41 Ag1 4.3(7) . . . . ?
C44 N3 C41 N4 -178.3(4) . . . . ?
C44 C49 C48 C47 -0.1(8) . . . . ?
C44 C45 C46 C47 -1.1(9) . . . . ?
C44 C45 C50 C52 137.5(6) . . . . ?
C44 C45 C50 C51 -99.5(7) . . . . ?
C10 C5 C4 N1 -1.6(6) . . . . ?
C10 C5 C4 C9 -177.9(4) . . . . ?
C10 C5 C6 C7 177.8(4) . . . . ?
C14 C13 C9 C4 85.2(5) . . . . ?
C14 C13 C9 C8 -97.0(5) . . . . ?
C53 C49 C48 C47 -178.5(5) . . . . ?
C33 C28 C29 C30 -1.9(8) . . . . ?
C16 N2 C3 Cl1 4.5(6) . . . . ?
C16 N2 C3 C2 -173.7(4) . . . . ?
C16 N2 C1 Ag1 -9.0(6) . . . . ?
C16 N2 C1 N1 173.4(4) . . . . ?
C16 C21 C25 C27 139.0(5) . . . . ?
C16 C21 C25 C26 -96.7(6) . . . . ?
C16 C21 C20 C19 -2.8(10) . . . . ?
C16 C17 C18 C19 0.1(10) . . . . ?
C15 C13 C9 C4 -150.7(4) . . . . ?
C15 C13 C9 C8 27.1(6) . . . . ?
C68 P2 C42 N3 -152.1(4) . . . . ?
C68 P2 C42 C43 38.3(5) . . . . ?
C68 P2 C74A C79A 101.0(16) . . . . ?
C68 P2 C74A C75A -79(2) . . . . ?
C68 C73 C72 C71 0.8(7) . . . . ?
C29 C28 C33 C32 1.1(7) . . . . ?
C62 C57 C58 C59 -177.0(5) . . . . ?
C38 C37 C36 C35 -1.5(7) . . . . ?
C60 C61 C56 N4 178.0(4) . . . . ?
C60 C61 C56 C57 4.5(7) . . . . ?
C60 C61 C65 C67 -32.4(7) . . . . ?
C60 C61 C65 C66 92.2(6) . . . . ?
C21 C16 C17 C22 174.2(5) . . . . ?
C21 C16 C17 C18 -2.0(9) . . . . ?
C21 C20 C19 C18 1.2(13) . . . . ?
C25 C21 C20 C19 177.1(7) . . . . ?
C49 C44 C45 C46 1.5(8) . . . . ?
C49 C44 C45 C50 179.4(5) . . . . ?
C49 C48 C47 C46 0.5(9) . . . . ?
C69 C70 C71 C72 1.1(8) . . . . ?
C20 C21 C25 C27 -41.0(8) . . . . ?
C20 C21 C25 C26 83.3(7) . . . . ?
C20 C19 C18 C17 0.3(13) . . . . ?
C57 C58 C59 C60 1.0(9) . . . . ?
C36 C37 C38 C39 0.9(8) . . . . ?
C22 C17 C18 C19 -176.2(7) . . . . ?
C71 C70 C69 C68 -0.7(7) . . . . ?
C65 C61 C56 N4 -0.2(6) . . . . ?
C65 C61 C56 C57 -173.7(4) . . . . ?
C65 C61 C60 C59 176.0(5) . . . . ?
C32 C31 C30 C29 0.5(10) . . . . ?
C72 C73 C68 P2 178.6(4) . . . . ?
C72 C73 C68 C69 -0.4(7) . . . . ?
C45 C44 C49 C53 177.5(5) . . . . ?
C45 C44 C49 C48 -0.9(7) . . . . ?
C45 C46 C47 C48 0.2(10) . . . . ?
C30 C31 C32 C33 -1.3(9) . . . . ?
F6 C82 S2A O6A -39.9(11) . . . . ?
F6 C82 S2A O5A -170.1(7) . . . . ?
F6 C82 S2A O4A 73.0(8) . . . . ?
C80 P2 C42 N3 -34.2(5) . . . . ?
C80 P2 C42 C43 156.2(4) . . . . ?
C80 P2 C68 C73 -64.2(4) . . . . ?
C80 P2 C68 C69 114.8(4) . . . . ?
C80 P2 C74A C79A -18.3(19) . . . . ?
C80 P2 C74A C75A 161.9(16) . . . . ?
C17 C16 C21 C25 -176.7(5) . . . . ?
C17 C16 C21 C20 3.3(8) . . . . ?
C46 C45 C50 C52 -44.7(9) . . . . ?
C46 C45 C50 C51 78.3(7) . . . . ?
F4 C82 S2A O6A 66.5(11) . . . . ?
F4 C82 S2A O5A -63.7(7) . . . . ?
F4 C82 S2A O4A 179.4(7) . . . . ?
C23 C22 C17 C16 123.5(6) . . . . ?
C23 C22 C17 C18 -60.4(8) . . . . ?
C55 C53 C49 C44 -152.6(5) . . . . ?
C55 C53 C49 C48 25.6(7) . . . . ?
C24 C22 C17 C16 -113.6(6) . . . . ?
C24 C22 C17 C18 62.4(8) . . . . ?
C74A P2 C42 N3 85.6(10) . . . . ?
C74A P2 C42 C43 -84.1(10) . . . . ?
C74A P2 C68 C73 176.3(12) . . . . ?
C74A P2 C68 C69 -4.6(12) . . . . ?
C74A C79A C78A C77A -1(3) . . . . ?
C74A C75A C76A C77A 5(3) . . . . ?
C79A C74A C75A C76A -2(3) . . . . ?
C79A C78A C77A C76A 3(3) . . . . ?
C50 C45 C46 C47 -179.1(6) . . . . ?
C63 C62 C57 C56 111.0(7) . . . . ?
C63 C62 C57 C58 -71.0(8) . . . . ?
C64 C62 C57 C56 -121.0(7) . . . . ?
C64 C62 C57 C58 57.0(8) . . . . ?
C75A C74A C79A C78A 0(3) . . . . ?
C78A C77A C76A C75A -5(3) . . . . ?
C74B P2 C42 N3 93.3(11) . . . . ?
C74B P2 C42 C43 -76.3(11) . . . . ?
C74B P2 C68 C73 172.9(12) . . . . ?
C74B P2 C68 C69 -8.0(12) . . . . ?
C74B C75B C76B C77B 0(3) . . . . ?
C75B C74B C79B C78B -6(4) . . . . ?
C75B C76B C77B C78B -2(3) . . . . ?
C76B C77B C78B C79B 0(3) . . . . ?
C77B C78B C79B C74B 4(3) . . . . ?
C79B C74B C75B C76B 4(4) . . . . ?
O5B S2B C82 F5 41.5(11) . . . . ?
O5B S2B C82 F6 158.1(9) . . . . ?
O5B S2B C82 F4 -96.1(11) . . . . ?
O4B S2B C82 F5 -77.7(11) . . . . ?
O4B S2B C82 F6 38.9(10) . . . . ?
O4B S2B C82 F4 144.7(11) . . . . ?
O6B S2B C82 F5 161.3(13) . . . . ?
O6B S2B C82 F6 -82.1(13) . . . . ?
O6B S2B C82 F4 23.7(15) . . . . ?
C85 O10 C86 C87 175(2) . . . . ?
C86 O10 C85 C84 159(2) . . . . ?
C97 O13 C98 C99 -159(5) . . . . ?
C90 O11 C89 C88 177(2) . . . . ?
C89 O11 C90 C91 -173(3) . . . . ?
C96 C97 O13 C98 168(4) . . . . ?
C94 O12 C93 C92 -169(3) . . . . ?
C93 O12 C94 C95 -168(4) . . . . ?

_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 1.572
_oxdiff_exptl_absorpt_empirical_full_min 0.506
_vrf_PLAT431_jjw0387             
;
PROBLEM: Short Inter HL..A  Contact Cl2    ..  O1      ..       2.80 Ang.  
RESPONSE: This is a close contact between the triflate anion and the cationic ligand, that has been observed in several structures.
;
####################################################################### 
# 
# 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_36OTf
_database_code_depnum_ccdc_archive 'CCDC 1469786'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_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         'C41 H49 Au Cl2 N2 P, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C44 H52 Au Cl2 F3 N3 O3 P S'
_chemical_formula_weight         1058.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C172 H208 Au4 Cl8 F12 N16 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'
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                   10.7069(2)
_cell_length_b                   21.3249(4)
_cell_length_c                   19.5715(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.332(2)
_cell_angle_gamma                90
_cell_volume                     4365.52(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11197
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.7480
_cell_measurement_theta_min      3.0950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.718
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.968
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 1 0.0873
1 -1 0 0.1104
0 0 1 0.0570
0 0 -1 0.0639
0 -1 0 0.0597
0 1 0 0.0729
-1 1 1 0.0913
2 2 -1 0.0808
2 1 -2 0.0801
-2 -1 2 0.1012
1 2 -4 0.0721
-1 -4 -1 0.0764

_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.121
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
2.0037 1.9952 0.9874 -0.3385 -0.0626 0.0756
1.0003 -1.0018 -0.0033 -0.1211 -0.0376 -0.1041
0.0008 0.0016 0.9990 -0.0454 0.0664 0.0046
-0.0008 -0.0016 -0.9990 0.0454 -0.0664 -0.0046
-0.0006 -0.9993 0.0012 0.0128 0.0134 -0.0698
0.0006 0.9993 -0.0012 -0.0128 -0.0134 0.0698
-0.9995 1.0035 1.0023 0.0757 0.1040 0.1087
2.0022 1.9919 -1.0106 -0.2478 -0.1953 0.0665
2.0008 0.9910 -2.0084 -0.1897 -0.2483 -0.0079
-2.0008 -0.9910 2.0084 0.1897 0.2483 0.0079
0.9990 1.9895 -4.0030 0.0221 -0.3434 0.0871
-1.0041 -3.9963 -0.9895 0.2302 0.0385 -0.2495

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25208
_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         76.762
_diffrn_reflns_theta_min         3.104
_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 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -28.00   0.50    0.50    --  -38.50 125.00-180.00   88
  2  ω   -101.00 -12.00   0.50    0.50    --  -38.50 -57.00  30.00  178
  3  ω   -108.00 -25.00   0.50    0.50    --  -38.50 -38.00 120.00  166
  4  ω     27.00  54.00   0.50    0.50    --   42.75-125.00-180.00   54
  5  ω     32.00 105.00   0.50    1.00    --  111.00 -95.00-120.00  146
  6  ω     85.00 110.00   0.50    1.00    --  111.00-125.00-120.00   50
  7  ω     67.00  94.00   0.50    1.00    --  111.00 -95.00   0.00   54
  8  ω     51.00 133.00   0.50    1.00    --  111.00 -61.00 -90.00  164
  9  ω     87.00 162.00   0.50    1.00    --  111.00  30.00  60.00  150
 10  ω    131.00 156.00   0.50    1.00    --  111.00 -15.00 120.00   50
 11  ω    108.00 177.00   0.50    1.00    --  111.00  30.00 150.00  138
 12  ω     97.00 147.00   0.50    1.00    --  111.00 125.00  30.00  100
 13  ω     37.00 117.00   0.50    1.00    --  111.00 -30.00  60.00  160
 14  ω     45.00  74.00   0.50    1.00    --  111.00 -95.00  60.00   58
 15  ω     38.00 108.00   0.50    1.00    --  111.00 -95.00 -60.00  140
 16  ω     30.00  79.00   0.50    1.00    --  111.00 -95.00 -90.00   98
 17  ω     37.00  73.00   0.50    1.00    --  111.00 -15.00 120.00   72
;
_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      -0.1339498000
_diffrn_orient_matrix_UB_12      -0.0127388000
_diffrn_orient_matrix_UB_13      -0.0452788000
_diffrn_orient_matrix_UB_21      -0.0507261000
_diffrn_orient_matrix_UB_22      -0.0133406000
_diffrn_orient_matrix_UB_23      0.0664918000
_diffrn_orient_matrix_UB_31      -0.0340613000
_diffrn_orient_matrix_UB_32      0.0698895000
_diffrn_orient_matrix_UB_33      0.0044778000
_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                8508
_reflns_number_total             9104
_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 (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         2.016
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+7.6561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0775
_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.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C26(H26), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C37(H37), C31(H31), C35(H35), C7(H7), C34(H34), C41(H41), C9(H9),
 C21(H21), C33(H33), C19(H19), C39(H39), C40(H40), C20(H20), C38(H38), C32(H32)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C15(H15A,H15B,
 H15C), C28(H28A,H28B,H28C), C24(H24A,H24B,H24C), C13(H13A,H13B,H13C), C27(H27A,
 H27B,H27C), C44(H44A,H44B,H44C), C25(H25A,H25B,H25C)
;
_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
Au1 Au 1.07213(2) 0.47180(2) 0.81027(2) 0.01545(5) Uani 1 1 d . . . . .
Cl1 Cl 0.49424(7) 0.45456(3) 0.81025(4) 0.01791(14) Uani 1 1 d . . . . .
P1 P 0.46230(7) 0.55330(3) 0.67265(4) 0.01197(14) Uani 1 1 d . . . . .
Cl2 Cl 1.22403(8) 0.39541(4) 0.80833(5) 0.02461(17) Uani 1 1 d . . . . .
S1 S 0.12242(8) 0.81883(4) 0.99882(5) 0.02062(16) Uani 1 1 d . . . . .
F3 F 0.0733(3) 0.83489(13) 0.86244(13) 0.0408(6) Uani 1 1 d . . . . .
O1 O 0.0173(3) 0.77519(12) 0.98892(15) 0.0299(6) Uani 1 1 d . . . . .
F1 F 0.2659(2) 0.85758(13) 0.91374(16) 0.0446(7) Uani 1 1 d . . . . .
F2 F 0.2074(3) 0.76073(12) 0.90019(16) 0.0466(7) Uani 1 1 d . . . . .
N2 N 0.7401(2) 0.48992(12) 0.82229(14) 0.0117(5) Uani 1 1 d . . . . .
N1 N 0.7345(2) 0.55741(11) 0.73823(13) 0.0101(5) Uani 1 1 d . . . . .
O3 O 0.0886(3) 0.88324(11) 1.00686(14) 0.0273(6) Uani 1 1 d . . . . .
O2 O 0.2389(3) 0.79871(13) 1.04622(16) 0.0365(7) Uani 1 1 d . . . . .
C30 C 0.3995(3) 0.47839(14) 0.64094(16) 0.0140(6) Uani 1 1 d . . . . .
C36 C 0.3588(3) 0.59364(13) 0.71867(17) 0.0137(6) Uani 1 1 d . . . . .
C8 C 0.8282(3) 0.69992(14) 0.60968(17) 0.0157(6) Uani 1 1 d . . . . .
H8 H 0.8464 0.7315 0.5805 0.019 Uiso 1 1 calc R . . . .
C37 C 0.2377(3) 0.61080(14) 0.68047(18) 0.0172(6) Uani 1 1 d . . . . .
H37 H 0.2125 0.6004 0.6334 0.021 Uiso 1 1 calc R . . . .
C31 C 0.4766(3) 0.43950(15) 0.60971(18) 0.0186(6) Uani 1 1 d . . . . .
H31 H 0.5566 0.4532 0.6046 0.022 Uiso 1 1 calc R . . . .
C5 C 0.7714(3) 0.60650(13) 0.69481(15) 0.0103(5) Uani 1 1 d . . . . .
C1 C 0.8121(3) 0.53008(13) 0.79325(16) 0.0118(6) Uani 1 1 d . . . . .
C11 C 0.7229(3) 0.68733(14) 0.78351(17) 0.0169(6) Uani 1 1 d . . . . .
H11 H 0.6940 0.6493 0.8037 0.020 Uiso 1 1 calc R . . . .
C4 C 0.9469(3) 0.54305(14) 0.82002(17) 0.0132(6) Uani 1 1 d . . . . .
H4A H 0.9589 0.5537 0.8692 0.016 Uiso 1 1 calc R . . . .
H4B H 0.9697 0.5797 0.7960 0.016 Uiso 1 1 calc R . . . .
C2 C 0.6086(3) 0.53486(13) 0.73261(16) 0.0121(6) Uani 1 1 d . . . . .
C10 C 0.8092(3) 0.58912(14) 0.63324(16) 0.0119(5) Uani 1 1 d . . . . .
C18 C 0.7671(3) 0.48672(15) 0.94874(17) 0.0157(6) Uani 1 1 d . . . . .
C6 C 0.7618(3) 0.66910(14) 0.71582(16) 0.0134(6) Uani 1 1 d . . . . .
C17 C 0.7777(3) 0.45548(14) 0.88755(16) 0.0128(6) Uani 1 1 d . . . . .
C35 C 0.2811(3) 0.45772(15) 0.64999(18) 0.0170(6) Uani 1 1 d . . . . .
H35 H 0.2310 0.4833 0.6718 0.020 Uiso 1 1 calc R . . . .
C14 C 0.8235(3) 0.52110(14) 0.61212(17) 0.0138(6) Uani 1 1 d . . . . .
H14 H 0.7881 0.4939 0.6436 0.017 Uiso 1 1 calc R . . . .
C7 C 0.7919(3) 0.71553(14) 0.67183(18) 0.0158(6) Uani 1 1 d . . . . .
H7 H 0.7877 0.7575 0.6841 0.019 Uiso 1 1 calc R . . . .
C34 C 0.2379(3) 0.39830(15) 0.62602(18) 0.0193(6) Uani 1 1 d . . . . .
H34 H 0.1585 0.3842 0.6316 0.023 Uiso 1 1 calc R . . . .
C41 C 0.3967(3) 0.60972(15) 0.78897(18) 0.0181(6) Uani 1 1 d . . . . .
H41 H 0.4771 0.5982 0.8142 0.022 Uiso 1 1 calc R . . . .
C29 C 0.4854(3) 0.60215(15) 0.60175(17) 0.0164(6) Uani 1 1 d . . . . .
H29A H 0.5318 0.5793 0.5729 0.025 Uiso 1 1 calc GR . . . .
H29B H 0.5330 0.6388 0.6201 0.025 Uiso 1 1 calc GR . . . .
H29C H 0.4038 0.6145 0.5743 0.025 Uiso 1 1 calc GR . . . .
C9 C 0.8375(3) 0.63749(15) 0.59104(16) 0.0148(6) Uani 1 1 d . . . . .
H9 H 0.8629 0.6278 0.5497 0.018 Uiso 1 1 calc R . . . .
C26 C 0.8218(3) 0.35953(15) 0.81662(18) 0.0193(6) Uani 1 1 d . . . . .
H26 H 0.8364 0.3916 0.7833 0.023 Uiso 1 1 calc R . . . .
C3 C 0.6153(3) 0.49345(14) 0.78591(16) 0.0133(6) Uani 1 1 d . . . . .
C22 C 0.8123(3) 0.39212(14) 0.88439(17) 0.0158(6) Uani 1 1 d . . . . .
C12 C 0.6118(3) 0.73460(16) 0.77067(19) 0.0211(7) Uani 1 1 d . . . . .
H12A H 0.6398 0.7734 0.7541 0.032 Uiso 1 1 calc GR . . . .
H12B H 0.5843 0.7418 0.8136 0.032 Uiso 1 1 calc GR . . . .
H12C H 0.5419 0.7180 0.7363 0.032 Uiso 1 1 calc GR . . . .
C21 C 0.8370(3) 0.35968(16) 0.94806(19) 0.0220(7) Uani 1 1 d . . . . .
H21 H 0.8611 0.3177 0.9491 0.026 Uiso 1 1 calc R . . . .
C23 C 0.7267(3) 0.55528(16) 0.94963(18) 0.0202(7) Uani 1 1 d . . . . .
H23 H 0.7143 0.5715 0.9018 0.024 Uiso 1 1 calc R . . . .
C33 C 0.3132(3) 0.36029(15) 0.59391(18) 0.0193(6) Uani 1 1 d . . . . .
H33 H 0.2834 0.3210 0.5772 0.023 Uiso 1 1 calc R . . . .
C19 C 0.7926(3) 0.45190(17) 1.01098(18) 0.0223(7) Uani 1 1 d . . . . .
H19 H 0.7869 0.4708 1.0530 0.027 Uiso 1 1 calc R . . . .
C39 C 0.1933(3) 0.65976(16) 0.7831(2) 0.0221(7) Uani 1 1 d . . . . .
H39 H 0.1377 0.6821 0.8046 0.026 Uiso 1 1 calc R . . . .
C40 C 0.3136(3) 0.64313(17) 0.82142(19) 0.0219(7) Uani 1 1 d . . . . .
H40 H 0.3384 0.6542 0.8683 0.026 Uiso 1 1 calc R . . . .
C16 C 0.9653(3) 0.50533(16) 0.61961(18) 0.0188(6) Uani 1 1 d . . . . .
H16A H 1.0014 0.5318 0.5891 0.028 Uiso 1 1 calc GR . . . .
H16B H 0.9740 0.4622 0.6073 0.028 Uiso 1 1 calc GR . . . .
H16C H 1.0095 0.5121 0.6671 0.028 Uiso 1 1 calc GR . . . .
C15 C 0.7528(3) 0.50816(15) 0.53708(17) 0.0186(6) Uani 1 1 d . . . . .
H15A H 0.6639 0.5181 0.5322 0.028 Uiso 1 1 calc GR . . . .
H15B H 0.7616 0.4647 0.5263 0.028 Uiso 1 1 calc GR . . . .
H15C H 0.7884 0.5336 0.5055 0.028 Uiso 1 1 calc GR . . . .
C28 C 0.9339(3) 0.31358(16) 0.8277(2) 0.0263(8) Uani 1 1 d . . . . .
H28A H 1.0091 0.3337 0.8541 0.039 Uiso 1 1 calc GR . . . .
H28B H 0.9489 0.3006 0.7832 0.039 Uiso 1 1 calc GR . . . .
H28C H 0.9141 0.2776 0.8529 0.039 Uiso 1 1 calc GR . . . .
C20 C 0.8262(3) 0.38927(18) 1.00965(19) 0.0252(7) Uani 1 1 d . . . . .
H20 H 0.8418 0.3665 1.0511 0.030 Uiso 1 1 calc R . . . .
C38 C 0.1556(3) 0.64350(15) 0.7138(2) 0.0209(7) Uani 1 1 d . . . . .
H38 H 0.0744 0.6545 0.6890 0.025 Uiso 1 1 calc R . . . .
C24 C 0.5992(4) 0.56121(19) 0.9729(2) 0.0342(9) Uani 1 1 d . . . . .
H24A H 0.5377 0.5333 0.9457 0.051 Uiso 1 1 calc GR . . . .
H24B H 0.5687 0.6036 0.9660 0.051 Uiso 1 1 calc GR . . . .
H24C H 0.6114 0.5505 1.0215 0.051 Uiso 1 1 calc GR . . . .
C32 C 0.4331(3) 0.38044(15) 0.58641(19) 0.0206(7) Uani 1 1 d . . . . .
H32 H 0.4841 0.3543 0.5658 0.025 Uiso 1 1 calc R . . . .
C42 C 0.1691(4) 0.81780(16) 0.9156(2) 0.0262(8) Uani 1 1 d . . . . .
C13 C 0.8374(3) 0.71397(17) 0.83654(19) 0.0253(7) Uani 1 1 d . . . . .
H13A H 0.9056 0.6839 0.8446 0.038 Uiso 1 1 calc GR . . . .
H13B H 0.8122 0.7228 0.8798 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.8660 0.7519 0.8184 0.038 Uiso 1 1 calc GR . . . .
N3 N 0.4420(5) 0.23237(19) 0.5383(3) 0.0546(12) Uani 1 1 d . . . . .
C43 C 0.4726(4) 0.21872(17) 0.4882(2) 0.0324(9) Uani 1 1 d . . . . .
C27 C 0.6985(4) 0.32437(19) 0.7841(2) 0.0320(9) Uani 1 1 d . . . . .
H27A H 0.6843 0.2915 0.8151 0.048 Uiso 1 1 calc GR . . . .
H27B H 0.7064 0.3066 0.7401 0.048 Uiso 1 1 calc GR . . . .
H27C H 0.6278 0.3530 0.7767 0.048 Uiso 1 1 calc GR . . . .
C44 C 0.5111(4) 0.2001(2) 0.4249(2) 0.0372(9) Uani 1 1 d . . . . .
H44A H 0.4366 0.1929 0.3886 0.056 Uiso 1 1 calc GR . . . .
H44B H 0.5605 0.1622 0.4332 0.056 Uiso 1 1 calc GR . . . .
H44C H 0.5619 0.2327 0.4106 0.056 Uiso 1 1 calc GR . . . .
C25 C 0.8295(4) 0.59525(19) 0.9963(2) 0.0303(8) Uani 1 1 d . . . . .
H25A H 0.8381 0.5827 1.0441 0.045 Uiso 1 1 calc GR . . . .
H25B H 0.8054 0.6386 0.9914 0.045 Uiso 1 1 calc GR . . . .
H25C H 0.9096 0.5895 0.9825 0.045 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
Au1 Cl2 2.3080(8) . ?
Au1 C4 2.062(3) . ?
Cl1 C3 1.691(3) . ?
P1 C30 1.792(3) . ?
P1 C36 1.791(3) . ?
P1 C2 1.789(3) . ?
P1 C29 1.794(3) . ?
S1 O1 1.441(3) . ?
S1 O3 1.438(3) . ?
S1 O2 1.451(3) . ?
S1 C42 1.804(4) . ?
F3 C42 1.346(5) . ?
F1 C42 1.346(4) . ?
F2 C42 1.339(4) . ?
N2 C1 1.356(4) . ?
N2 C17 1.454(4) . ?
N2 C3 1.375(4) . ?
N1 C5 1.455(4) . ?
N1 C1 1.344(4) . ?
N1 C2 1.413(4) . ?
C30 C31 1.400(5) . ?
C30 C35 1.389(4) . ?
C36 C37 1.400(4) . ?
C36 C41 1.392(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.394(5) . ?
C8 C9 1.389(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(5) . ?
C5 C10 1.401(4) . ?
C5 C6 1.407(4) . ?
C1 C4 1.453(4) . ?
C11 H11 0.9800 . ?
C11 C6 1.521(4) . ?
C11 C12 1.538(4) . ?
C11 C13 1.536(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 C3 1.357(4) . ?
C10 C14 1.525(4) . ?
C10 C9 1.394(4) . ?
C18 C17 1.396(5) . ?
C18 C23 1.526(5) . ?
C18 C19 1.403(5) . ?
C6 C7 1.394(4) . ?
C17 C22 1.406(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.395(5) . ?
C14 H14 0.9800 . ?
C14 C16 1.532(4) . ?
C14 C15 1.527(4) . ?
C7 H7 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.386(5) . ?
C41 H41 0.9300 . ?
C41 C40 1.394(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C9 H9 0.9300 . ?
C26 H26 0.9800 . ?
C26 C22 1.520(5) . ?
C26 C28 1.528(5) . ?
C26 C27 1.533(5) . ?
C22 C21 1.400(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.387(5) . ?
C23 H23 0.9800 . ?
C23 C24 1.533(5) . ?
C23 C25 1.530(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.391(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(5) . ?
C39 C38 1.375(5) . ?
C40 H40 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C20 H20 0.9300 . ?
C38 H38 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C32 H32 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N3 C43 1.136(6) . ?
C43 C44 1.443(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
C4 Au1 Cl2 174.90(9) . . ?
C30 P1 C29 110.70(15) . . ?
C36 P1 C30 112.07(15) . . ?
C36 P1 C29 108.20(15) . . ?
C2 P1 C30 104.03(14) . . ?
C2 P1 C36 108.97(14) . . ?
C2 P1 C29 112.89(14) . . ?
O1 S1 O2 115.79(17) . . ?
O1 S1 C42 103.29(17) . . ?
O3 S1 O1 115.10(17) . . ?
O3 S1 O2 114.48(17) . . ?
O3 S1 C42 103.61(16) . . ?
O2 S1 C42 101.98(19) . . ?
C1 N2 C17 127.7(2) . . ?
C1 N2 C3 109.0(2) . . ?
C3 N2 C17 122.6(3) . . ?
C1 N1 C5 125.5(2) . . ?
C1 N1 C2 109.3(2) . . ?
C2 N1 C5 124.9(2) . . ?
C31 C30 P1 117.8(2) . . ?
C35 C30 P1 121.6(3) . . ?
C35 C30 C31 120.5(3) . . ?
C37 C36 P1 117.3(2) . . ?
C41 C36 P1 122.3(2) . . ?
C41 C36 C37 120.3(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.2(3) . . ?
C38 C37 H37 120.4 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C10 C5 N1 118.5(3) . . ?
C10 C5 C6 123.7(3) . . ?
C6 C5 N1 117.8(3) . . ?
N2 C1 C4 125.4(3) . . ?
N1 C1 N2 107.5(3) . . ?
N1 C1 C4 127.1(3) . . ?
C6 C11 H11 108.0 . . ?
C6 C11 C12 111.8(3) . . ?
C6 C11 C13 110.8(3) . . ?
C12 C11 H11 108.0 . . ?
C13 C11 H11 108.0 . . ?
C13 C11 C12 110.2(3) . . ?
Au1 C4 H4A 108.2 . . ?
Au1 C4 H4B 108.2 . . ?
C1 C4 Au1 116.2(2) . . ?
C1 C4 H4A 108.2 . . ?
C1 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
N1 C2 P1 131.5(2) . . ?
C3 C2 P1 122.8(2) . . ?
C3 C2 N1 105.6(3) . . ?
C5 C10 C14 123.3(3) . . ?
C9 C10 C5 116.9(3) . . ?
C9 C10 C14 119.8(3) . . ?
C17 C18 C23 122.8(3) . . ?
C17 C18 C19 117.1(3) . . ?
C19 C18 C23 120.0(3) . . ?
C5 C6 C11 123.2(3) . . ?
C7 C6 C5 116.9(3) . . ?
C7 C6 C11 119.9(3) . . ?
C18 C17 N2 117.0(3) . . ?
C18 C17 C22 124.5(3) . . ?
C22 C17 N2 118.2(3) . . ?
C30 C35 H35 120.3 . . ?
C30 C35 C34 119.4(3) . . ?
C34 C35 H35 120.3 . . ?
C10 C14 H14 108.6 . . ?
C10 C14 C16 109.7(2) . . ?
C10 C14 C15 112.0(2) . . ?
C16 C14 H14 108.6 . . ?
C15 C14 H14 108.6 . . ?
C15 C14 C16 109.3(3) . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C36 C41 H41 120.1 . . ?
C36 C41 C40 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
P1 C29 H29A 109.5 . . ?
P1 C29 H29B 109.5 . . ?
P1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C22 C26 H26 108.1 . . ?
C22 C26 C28 111.5(3) . . ?
C22 C26 C27 111.9(3) . . ?
C28 C26 H26 108.1 . . ?
C28 C26 C27 109.0(3) . . ?
C27 C26 H26 108.1 . . ?
N2 C3 Cl1 123.1(2) . . ?
C2 C3 Cl1 128.2(2) . . ?
C2 C3 N2 108.6(3) . . ?
C17 C22 C26 123.0(3) . . ?
C21 C22 C17 115.9(3) . . ?
C21 C22 C26 121.0(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.5 . . ?
C18 C23 H23 107.9 . . ?
C18 C23 C24 110.8(3) . . ?
C18 C23 C25 111.7(3) . . ?
C24 C23 H23 107.9 . . ?
C25 C23 H23 107.9 . . ?
C25 C23 C24 110.5(3) . . ?
C34 C33 H33 119.8 . . ?
C34 C33 C32 120.5(3) . . ?
C32 C33 H33 119.8 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.7(3) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 C41 119.5(3) . . ?
C39 C40 H40 120.3 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.7(3) . . ?
C19 C20 H20 119.2 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.7 . . ?
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 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
F3 C42 S1 112.4(3) . . ?
F1 C42 S1 112.3(3) . . ?
F1 C42 F3 105.9(3) . . ?
F2 C42 S1 111.8(3) . . ?
F2 C42 F3 107.0(3) . . ?
F2 C42 F1 107.0(3) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C43 C44 178.8(5) . . ?
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 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 C30 C31 C32 178.1(3) . . . . ?
P1 C30 C35 C34 -178.3(2) . . . . ?
P1 C36 C37 C38 -178.5(2) . . . . ?
P1 C36 C41 C40 177.7(3) . . . . ?
P1 C2 C3 Cl1 -3.5(4) . . . . ?
P1 C2 C3 N2 -179.8(2) . . . . ?
O1 S1 C42 F3 59.1(3) . . . . ?
O1 S1 C42 F1 178.4(3) . . . . ?
O1 S1 C42 F2 -61.2(3) . . . . ?
N2 C1 C4 Au1 70.6(4) . . . . ?
N2 C17 C22 C26 4.8(4) . . . . ?
N2 C17 C22 C21 -174.7(3) . . . . ?
N1 C5 C10 C14 -4.8(4) . . . . ?
N1 C5 C10 C9 176.7(2) . . . . ?
N1 C5 C6 C11 3.9(4) . . . . ?
N1 C5 C6 C7 -177.1(2) . . . . ?
N1 C1 C4 Au1 -113.2(3) . . . . ?
N1 C2 C3 Cl1 175.4(2) . . . . ?
N1 C2 C3 N2 -0.8(3) . . . . ?
O3 S1 C42 F3 -61.2(3) . . . . ?
O3 S1 C42 F1 58.0(3) . . . . ?
O3 S1 C42 F2 178.4(3) . . . . ?
O2 S1 C42 F3 179.6(3) . . . . ?
O2 S1 C42 F1 -61.1(3) . . . . ?
O2 S1 C42 F2 59.2(3) . . . . ?
C30 P1 C36 C37 -64.0(3) . . . . ?
C30 P1 C36 C41 118.2(3) . . . . ?
C30 P1 C2 N1 128.4(3) . . . . ?
C30 P1 C2 C3 -52.9(3) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C30 C35 C34 C33 0.4(5) . . . . ?
C36 P1 C30 C31 -174.1(2) . . . . ?
C36 P1 C30 C35 2.6(3) . . . . ?
C36 P1 C2 N1 -111.9(3) . . . . ?
C36 P1 C2 C3 66.7(3) . . . . ?
C36 C37 C38 C39 1.1(5) . . . . ?
C36 C41 C40 C39 0.3(5) . . . . ?
C37 C36 C41 C40 -0.1(5) . . . . ?
C31 C30 C35 C34 -1.6(5) . . . . ?
C5 N1 C1 N2 176.1(3) . . . . ?
C5 N1 C1 C4 -0.7(5) . . . . ?
C5 N1 C2 P1 3.6(5) . . . . ?
C5 N1 C2 C3 -175.3(3) . . . . ?
C5 C10 C14 C16 -108.8(3) . . . . ?
C5 C10 C14 C15 129.6(3) . . . . ?
C5 C10 C9 C8 0.0(4) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C1 N2 C17 C18 84.9(4) . . . . ?
C1 N2 C17 C22 -100.0(4) . . . . ?
C1 N2 C3 Cl1 -175.0(2) . . . . ?
C1 N2 C3 C2 1.4(4) . . . . ?
C1 N1 C5 C10 94.4(3) . . . . ?
C1 N1 C5 C6 -88.2(4) . . . . ?
C1 N1 C2 P1 178.7(2) . . . . ?
C1 N1 C2 C3 -0.1(3) . . . . ?
C11 C6 C7 C8 179.8(3) . . . . ?
C2 P1 C30 C31 -56.6(3) . . . . ?
C2 P1 C30 C35 120.1(3) . . . . ?
C2 P1 C36 C37 -178.6(2) . . . . ?
C2 P1 C36 C41 3.6(3) . . . . ?
C2 N1 C5 C10 -91.3(3) . . . . ?
C2 N1 C5 C6 86.1(4) . . . . ?
C2 N1 C1 N2 1.0(3) . . . . ?
C2 N1 C1 C4 -175.8(3) . . . . ?
C10 C5 C6 C11 -178.8(3) . . . . ?
C10 C5 C6 C7 0.2(4) . . . . ?
C18 C17 C22 C26 179.5(3) . . . . ?
C18 C17 C22 C21 0.0(4) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C6 C5 C10 C14 178.0(3) . . . . ?
C6 C5 C10 C9 -0.5(4) . . . . ?
C17 N2 C1 N1 -171.9(3) . . . . ?
C17 N2 C1 C4 5.0(5) . . . . ?
C17 N2 C3 Cl1 -4.0(4) . . . . ?
C17 N2 C3 C2 172.4(3) . . . . ?
C17 C18 C23 C24 115.8(4) . . . . ?
C17 C18 C23 C25 -120.5(3) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C17 C22 C21 C20 0.6(5) . . . . ?
C35 C30 C31 C32 1.3(5) . . . . ?
C35 C34 C33 C32 1.2(5) . . . . ?
C14 C10 C9 C8 -178.5(3) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C34 C33 C32 C31 -1.5(5) . . . . ?
C41 C36 C37 C38 -0.6(5) . . . . ?
C29 P1 C30 C31 65.0(3) . . . . ?
C29 P1 C30 C35 -118.3(3) . . . . ?
C29 P1 C36 C37 58.3(3) . . . . ?
C29 P1 C36 C41 -119.5(3) . . . . ?
C29 P1 C2 N1 8.3(3) . . . . ?
C29 P1 C2 C3 -173.0(3) . . . . ?
C9 C8 C7 C6 -1.3(5) . . . . ?
C9 C10 C14 C16 69.6(3) . . . . ?
C9 C10 C14 C15 -51.9(4) . . . . ?
C26 C22 C21 C20 -178.9(3) . . . . ?
C3 N2 C1 N1 -1.5(3) . . . . ?
C3 N2 C1 C4 175.3(3) . . . . ?
C3 N2 C17 C18 -84.3(4) . . . . ?
C3 N2 C17 C22 90.8(4) . . . . ?
C22 C21 C20 C19 -1.0(5) . . . . ?
C12 C11 C6 C5 -127.5(3) . . . . ?
C12 C11 C6 C7 53.6(4) . . . . ?
C23 C18 C17 N2 -4.0(4) . . . . ?
C23 C18 C17 C22 -178.7(3) . . . . ?
C23 C18 C19 C20 178.4(3) . . . . ?
C19 C18 C17 N2 174.5(3) . . . . ?
C19 C18 C17 C22 -0.2(5) . . . . ?
C19 C18 C23 C24 -62.7(4) . . . . ?
C19 C18 C23 C25 61.0(4) . . . . ?
C40 C39 C38 C37 -0.8(5) . . . . ?
C28 C26 C22 C17 142.2(3) . . . . ?
C28 C26 C22 C21 -38.3(4) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C13 C11 C6 C5 109.1(3) . . . . ?
C13 C11 C6 C7 -69.8(4) . . . . ?
C27 C26 C22 C17 -95.4(4) . . . . ?
C27 C26 C22 C21 84.1(4) . . . . ?

_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 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.772
####################################################################### 
# 
# 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_35OTf
_database_code_depnum_ccdc_archive 'CCDC 1469787'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_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         'C41 H49 Cl N2 P, C F3 O3 S, 2(C4 H10 O)'
_chemical_formula_sum            'C50 H69 Cl F3 N2 O5 P S'
_chemical_formula_weight         933.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.0515(9)
_cell_length_b                   13.7825(6)
_cell_length_c                   20.6137(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.735(2)
_cell_angle_gamma                90
_cell_volume                     5128.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0435 before and 0.0395 after correction.
The Ratio of minimum to maximum transmission is 0.9402.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50197
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.777
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8088
_reflns_number_total             10485
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         1.104
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         10485
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0622
_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)+(0.1125P)²+5.6795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1968
_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
C50 \\sim C49 \\sim O5 \\sim C47 \\sim C48: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.02
Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
3.a Ternary CH refined with riding coordinates:
 C26(H26), C14(H14), C11(H11), C23(H23)
3.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C43(H43A,H43B), C49(H49A,H49B), C47(H47A,H47B)
3.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C40(H40), C36(H36), C7(H7), C30(H30), C33(H33), C37(H37), C32(H32),
 C9(H9), C31(H31), C8(H8), C38(H38), C39(H39), C19(H19), C21(H21), C20(H20)
3.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C13(H13A,H13B,
 H13C), C16(H16A,H16B,H16C), C12(H12A,H12B,H12C), C28(H28A,H28B,H28C), C24(H24A,
 H24B,H24C), C27(H27A,H27B,H27C), C46(H46A,H46B,H46C), C44(H44A,H44B,H44C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.40560(3) 0.67506(4) 0.45217(3) 0.01968(16) Uani 1 1 d . . . . .
S1 S 0.64591(4) 0.61742(5) 0.29573(3) 0.03095(18) Uani 1 1 d . . . . .
Cl1 Cl 0.27787(4) 0.79391(6) 0.55312(4) 0.0449(2) Uani 1 1 d . . . . .
N1 N 0.26430(11) 0.60614(15) 0.41265(10) 0.0213(4) Uani 1 1 d . . . . .
O3 O 0.66956(15) 0.70194(15) 0.33009(11) 0.0468(6) Uani 1 1 d . . . . .
F1 F 0.70495(14) 0.44496(16) 0.28262(12) 0.0691(7) Uani 1 1 d . . . . .
N2 N 0.19051(11) 0.69344(16) 0.47494(10) 0.0238(5) Uani 1 1 d . . . . .
O1 O 0.64421(16) 0.62741(17) 0.22646(11) 0.0527(6) Uani 1 1 d . . . . .
O2 O 0.58274(14) 0.56887(18) 0.32186(16) 0.0632(8) Uani 1 1 d . . . . .
F3 F 0.72802(18) 0.5108(2) 0.37264(12) 0.0866(9) Uani 1 1 d . . . . .
C2 C 0.30935(13) 0.65720(17) 0.45816(11) 0.0199(5) Uani 1 1 d . . . . .
C35 C 0.42653(14) 0.77427(18) 0.39927(12) 0.0237(5) Uani 1 1 d . . . . .
C5 C 0.28421(13) 0.52754(18) 0.37073(12) 0.0223(5) Uani 1 1 d . . . . .
O4 O 0.27125(19) 1.0299(2) 0.58219(14) 0.0676(8) Uani 1 1 d . . . . .
C3 C 0.26153(14) 0.71085(18) 0.49452(12) 0.0226(5) Uani 1 1 d . . . . .
C29 C 0.44396(13) 0.69994(18) 0.53097(12) 0.0217(5) Uani 1 1 d . . . . .
C10 C 0.30028(15) 0.5483(2) 0.30603(12) 0.0272(6) Uani 1 1 d . . . . .
C6 C 0.28348(16) 0.4325(2) 0.39506(13) 0.0292(6) Uani 1 1 d . . . . .
C1 C 0.18959(14) 0.62690(19) 0.42336(12) 0.0242(5) Uani 1 1 d . . . . .
C17 C 0.12485(14) 0.7457(2) 0.49353(13) 0.0286(6) Uani 1 1 d . . . . .
C34 C 0.43303(15) 0.63415(19) 0.58128(12) 0.0265(5) Uani 1 1 d . . . . .
H34 H 0.4020 0.5792 0.5749 0.032 Uiso 1 1 calc R . . . .
C40 C 0.37651(16) 0.8507(2) 0.39199(13) 0.0297(6) Uani 1 1 d . . . . .
H40 H 0.3305 0.8490 0.4138 0.036 Uiso 1 1 calc R . . . .
C36 C 0.49387(16) 0.7767(2) 0.36738(13) 0.0313(6) Uani 1 1 d . . . . .
H36 H 0.5282 0.7249 0.3723 0.038 Uiso 1 1 calc R . . . .
C7 C 0.29845(18) 0.3578(2) 0.35163(15) 0.0376(7) Uani 1 1 d . . . . .
H7 H 0.2989 0.2927 0.3667 0.045 Uiso 1 1 calc R . . . .
C41 C 0.44971(14) 0.56808(19) 0.42213(13) 0.0270(6) Uani 1 1 d . . . . .
H41A H 0.4397 0.5135 0.4512 0.041 Uiso 1 1 calc GR . . . .
H41B H 0.5033 0.5789 0.4201 0.041 Uiso 1 1 calc GR . . . .
H41C H 0.4303 0.5532 0.3786 0.041 Uiso 1 1 calc GR . . . .
C22 C 0.08394(16) 0.7114(2) 0.54596(14) 0.0352(7) Uani 1 1 d . . . . .
F2 F 0.78246(14) 0.5600(2) 0.2884(2) 0.1128(13) Uani 1 1 d . . . . .
C30 C 0.48890(16) 0.7807(2) 0.54055(13) 0.0309(6) Uani 1 1 d . . . . .
H30 H 0.4961 0.8256 0.5063 0.037 Uiso 1 1 calc R . . . .
C18 C 0.10407(17) 0.8257(2) 0.45589(14) 0.0370(7) Uani 1 1 d . . . . .
C33 C 0.46787(16) 0.6497(2) 0.64069(13) 0.0319(6) Uani 1 1 d . . . . .
H33 H 0.4608 0.6051 0.6752 0.038 Uiso 1 1 calc R . . . .
C26 C 0.10834(17) 0.6248(2) 0.58582(15) 0.0394(7) Uani 1 1 d . . . . .
H26 H 0.1612 0.6110 0.5753 0.047 Uiso 1 1 calc R . . . .
C14 C 0.30273(18) 0.6513(2) 0.28046(14) 0.0367(7) Uani 1 1 d . . . . .
H14 H 0.3043 0.6958 0.3188 0.044 Uiso 1 1 calc R . . . .
C37 C 0.51068(18) 0.8559(2) 0.32814(14) 0.0381(7) Uani 1 1 d . . . . .
H37 H 0.5566 0.8581 0.3063 0.046 Uiso 1 1 calc R . . . .
C32 C 0.51283(16) 0.7296(2) 0.64993(13) 0.0334(6) Uani 1 1 d . . . . .
H32 H 0.5368 0.7394 0.6907 0.040 Uiso 1 1 calc R . . . .
C9 C 0.31373(17) 0.4703(2) 0.26468(14) 0.0354(7) Uani 1 1 d . . . . .
H9 H 0.3238 0.4823 0.2203 0.042 Uiso 1 1 calc R . . . .
C31 C 0.52319(17) 0.7954(2) 0.60030(15) 0.0363(7) Uani 1 1 d . . . . .
H31 H 0.5538 0.8506 0.6071 0.044 Uiso 1 1 calc R . . . .
C8 C 0.31265(18) 0.3763(2) 0.28713(15) 0.0386(7) Uani 1 1 d . . . . .
H8 H 0.3217 0.3241 0.2582 0.046 Uiso 1 1 calc R . . . .
C38 C 0.46081(19) 0.9310(2) 0.32100(14) 0.0380(7) Uani 1 1 d . . . . .
H38 H 0.4725 0.9844 0.2939 0.046 Uiso 1 1 calc R . . . .
C4 C 0.12996(17) 0.5921(2) 0.39244(15) 0.0346(7) Uani 1 1 d . . . . .
C39 C 0.39396(18) 0.9291(2) 0.35297(14) 0.0364(7) Uani 1 1 d . . . . .
H39 H 0.3601 0.9814 0.3482 0.044 Uiso 1 1 calc R . . . .
C11 C 0.2664(2) 0.4092(2) 0.46542(15) 0.0401(7) Uani 1 1 d . . . . .
H11 H 0.2602 0.4719 0.4892 0.048 Uiso 1 1 calc R . . . .
C23 C 0.1501(2) 0.8638(3) 0.40058(16) 0.0448(8) Uani 1 1 d . . . . .
H23 H 0.1924 0.8179 0.3948 0.054 Uiso 1 1 calc R . . . .
C19 C 0.03803(19) 0.8718(3) 0.47232(18) 0.0511(9) Uani 1 1 d . . . . .
H19 H 0.0219 0.9269 0.4483 0.061 Uiso 1 1 calc R . . . .
C42 C 0.71955(19) 0.5295(3) 0.30971(17) 0.0446(8) Uani 1 1 d . . . . .
C21 C 0.01831(18) 0.7606(3) 0.55938(18) 0.0505(9) Uani 1 1 d . . . . .
H21 H -0.0113 0.7396 0.5945 0.061 Uiso 1 1 calc R . . . .
C15 C 0.2335(2) 0.6756(3) 0.2413(2) 0.0639(11) Uani 1 1 d . . . . .
H15A H 0.2306 0.6335 0.2031 0.096 Uiso 1 1 calc GR . . . .
H15B H 0.2355 0.7436 0.2275 0.096 Uiso 1 1 calc GR . . . .
H15C H 0.1898 0.6655 0.2682 0.096 Uiso 1 1 calc GR . . . .
C20 C -0.0042(2) 0.8382(3) 0.5231(2) 0.0602(11) Uani 1 1 d . . . . .
H20 H -0.0495 0.8695 0.5328 0.072 Uiso 1 1 calc R . . . .
C25 C 0.1828(2) 0.9630(3) 0.4167(2) 0.0625(11) Uani 1 1 d . . . . .
H25A H 0.1427 1.0103 0.4214 0.094 Uiso 1 1 calc GR . . . .
H25B H 0.2155 0.9835 0.3816 0.094 Uiso 1 1 calc GR . . . .
H25C H 0.2114 0.9590 0.4574 0.094 Uiso 1 1 calc GR . . . .
C13 C 0.3298(2) 0.3530(3) 0.49797(17) 0.0529(9) Uani 1 1 d . . . . .
H13A H 0.3357 0.2902 0.4764 0.079 Uiso 1 1 calc GR . . . .
H13B H 0.3185 0.3425 0.5438 0.079 Uiso 1 1 calc GR . . . .
H13C H 0.3758 0.3902 0.4946 0.079 Uiso 1 1 calc GR . . . .
C16 C 0.3713(2) 0.6717(3) 0.24057(18) 0.0562(10) Uani 1 1 d . . . . .
H16A H 0.4155 0.6505 0.2647 0.084 Uiso 1 1 calc GR . . . .
H16B H 0.3747 0.7415 0.2319 0.084 Uiso 1 1 calc GR . . . .
H16C H 0.3678 0.6363 0.1994 0.084 Uiso 1 1 calc GR . . . .
C12 C 0.1941(2) 0.3520(3) 0.4704(2) 0.0627(11) Uani 1 1 d . . . . .
H12A H 0.1541 0.3878 0.4484 0.094 Uiso 1 1 calc GR . . . .
H12B H 0.1818 0.3430 0.5162 0.094 Uiso 1 1 calc GR . . . .
H12C H 0.2000 0.2885 0.4497 0.094 Uiso 1 1 calc GR . . . .
C28 C 0.1043(3) 0.6442(4) 0.65824(18) 0.0699(12) Uani 1 1 d . . . . .
H28A H 0.1341 0.7016 0.6691 0.105 Uiso 1 1 calc GR . . . .
H28B H 0.1237 0.5879 0.6821 0.105 Uiso 1 1 calc GR . . . .
H28C H 0.0527 0.6555 0.6702 0.105 Uiso 1 1 calc GR . . . .
C24 C 0.1061(3) 0.8657(4) 0.33702(19) 0.0743(13) Uani 1 1 d . . . . .
H24A H 0.0823 0.8026 0.3300 0.111 Uiso 1 1 calc GR . . . .
H24B H 0.1395 0.8795 0.3011 0.111 Uiso 1 1 calc GR . . . .
H24C H 0.0680 0.9164 0.3391 0.111 Uiso 1 1 calc GR . . . .
C45 C 0.3342(3) 1.0792(3) 0.5563(3) 0.0808(15) Uani 1 1 d . . . . .
H45A H 0.3495 1.1326 0.5857 0.097 Uiso 1 1 calc R . . . .
H45B H 0.3213 1.1074 0.5134 0.097 Uiso 1 1 calc R . . . .
C27 C 0.0636(4) 0.5355(3) 0.5690(2) 0.0850(16) Uani 1 1 d . . . . .
H27A H 0.0119 0.5455 0.5813 0.127 Uiso 1 1 calc GR . . . .
H27B H 0.0838 0.4795 0.5926 0.127 Uiso 1 1 calc GR . . . .
H27C H 0.0661 0.5234 0.5222 0.127 Uiso 1 1 calc GR . . . .
O5 O 0.9458(3) 0.7210(5) 0.2200(3) 0.168(2) Uani 1 1 d . U . . .
C46 C 0.3950(3) 1.0098(3) 0.5496(3) 0.0788(14) Uani 1 1 d . . . . .
H46A H 0.3803 0.9587 0.5189 0.118 Uiso 1 1 calc GR . . . .
H46B H 0.4065 0.9807 0.5919 0.118 Uiso 1 1 calc GR . . . .
H46C H 0.4389 1.0434 0.5334 0.118 Uiso 1 1 calc GR . . . .
C43 C 0.2119(4) 1.0922(4) 0.5892(3) 0.0936(18) Uani 1 1 d . . . . .
H43A H 0.1999 1.1240 0.5473 0.112 Uiso 1 1 calc R . . . .
H43B H 0.2241 1.1432 0.6214 0.112 Uiso 1 1 calc R . . . .
C44 C 0.1480(4) 1.0343(6) 0.6112(3) 0.124(3) Uani 1 1 d . . . . .
H44A H 0.1384 0.9815 0.5804 0.186 Uiso 1 1 calc GR . . . .
H44B H 0.1041 1.0760 0.6137 0.186 Uiso 1 1 calc GR . . . .
H44C H 0.1591 1.0070 0.6542 0.186 Uiso 1 1 calc GR . . . .
C49 C 0.9562(4) 0.6363(5) 0.2508(6) 0.155(3) Uani 1 1 d . U . . .
H49A H 0.9115 0.5953 0.2453 0.186 Uiso 1 1 calc R . . . .
H49B H 0.9638 0.6484 0.2978 0.186 Uiso 1 1 calc R . . . .
C47 C 0.8872(4) 0.7734(6) 0.2460(5) 0.159(3) Uani 1 1 d . U . . .
H47A H 0.8922 0.7762 0.2938 0.190 Uiso 1 1 calc R . . . .
H47B H 0.8395 0.7416 0.2349 0.190 Uiso 1 1 calc R . . . .
C48 C 0.8891(5) 0.8732(8) 0.2182(6) 0.180(4) Uani 1 1 d . U . . .
H48A H 0.9406 0.8925 0.2111 0.269 Uiso 1 1 calc GR . . . .
H48B H 0.8660 0.9187 0.2484 0.269 Uiso 1 1 calc GR . . . .
H48C H 0.8619 0.8742 0.1767 0.269 Uiso 1 1 calc GR . . . .
C50 C 1.0202(5) 0.5856(7) 0.2252(6) 0.174(4) Uani 1 1 d . U . . .
H50A H 1.0106 0.5678 0.1799 0.261 Uiso 1 1 calc GR . . . .
H50B H 1.0294 0.5267 0.2508 0.261 Uiso 1 1 calc GR . . . .
H50C H 1.0637 0.6279 0.2279 0.261 Uiso 1 1 calc GR . . . .
H4A H 0.085(2) 0.613(3) 0.4037(16) 0.040(9) Uiso 1 1 d . . . . .
H4B H 0.1328(19) 0.548(3) 0.3618(18) 0.043(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C2 1.761(2) . ?
P1 C35 1.792(3) . ?
P1 C29 1.791(2) . ?
P1 C41 1.790(3) . ?
S1 O3 1.426(2) . ?
S1 O1 1.434(2) . ?
S1 O2 1.433(2) . ?
S1 C42 1.819(3) . ?
Cl1 C3 1.687(2) . ?
N1 C2 1.420(3) . ?
N1 C5 1.434(3) . ?
N1 C1 1.399(3) . ?
F1 C42 1.317(4) . ?
N2 C3 1.361(3) . ?
N2 C1 1.404(3) . ?
N2 C17 1.443(3) . ?
F3 C42 1.330(4) . ?
C2 C3 1.368(3) . ?
C35 C40 1.394(4) . ?
C35 C36 1.390(4) . ?
C5 C10 1.398(4) . ?
C5 C6 1.403(4) . ?
O4 C45 1.433(6) . ?
O4 C43 1.382(6) . ?
C29 C34 1.394(4) . ?
C29 C30 1.389(4) . ?
C10 C14 1.515(4) . ?
C10 C9 1.396(4) . ?
C6 C7 1.393(4) . ?
C6 C11 1.521(4) . ?
C1 C4 1.333(4) . ?
C17 C22 1.399(4) . ?
C17 C18 1.397(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.386(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.386(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C22 C26 1.512(4) . ?
C22 C21 1.395(4) . ?
F2 C42 1.293(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(4) . ?
C18 C23 1.514(5) . ?
C18 C19 1.397(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.379(4) . ?
C26 H26 1.0000 . ?
C26 C28 1.519(5) . ?
C26 C27 1.510(5) . ?
C14 H14 1.0000 . ?
C14 C15 1.516(5) . ?
C14 C16 1.520(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.382(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.376(5) . ?
C31 H31 0.9500 . ?
C8 H8 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.383(5) . ?
C4 H4A 0.89(4) . ?
C4 H4B 0.88(4) . ?
C39 H39 0.9500 . ?
C11 H11 1.0000 . ?
C11 C13 1.530(5) . ?
C11 C12 1.530(5) . ?
C23 H23 1.0000 . ?
C23 C25 1.525(6) . ?
C23 C24 1.524(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.364(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20 H20 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.463(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O5 C49 1.341(8) . ?
O5 C47 1.394(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.479(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.455(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.492(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
C2 P1 C35 111.42(12) . . ?
C2 P1 C29 109.49(11) . . ?
C2 P1 C41 110.66(12) . . ?
C29 P1 C35 108.89(12) . . ?
C41 P1 C35 108.65(13) . . ?
C41 P1 C29 107.64(12) . . ?
O3 S1 O1 114.74(14) . . ?
O3 S1 O2 115.43(16) . . ?
O3 S1 C42 104.60(16) . . ?
O1 S1 C42 103.17(16) . . ?
O2 S1 O1 114.33(19) . . ?
O2 S1 C42 102.29(16) . . ?
C2 N1 C5 128.8(2) . . ?
C1 N1 C2 109.84(19) . . ?
C1 N1 C5 119.9(2) . . ?
C3 N2 C1 110.0(2) . . ?
C3 N2 C17 127.4(2) . . ?
C1 N2 C17 121.7(2) . . ?
N1 C2 P1 125.46(17) . . ?
C3 C2 P1 126.38(19) . . ?
C3 C2 N1 105.7(2) . . ?
C40 C35 P1 120.0(2) . . ?
C36 C35 P1 119.9(2) . . ?
C36 C35 C40 120.0(2) . . ?
C10 C5 N1 118.5(2) . . ?
C10 C5 C6 122.4(2) . . ?
C6 C5 N1 119.1(2) . . ?
C43 O4 C45 111.4(4) . . ?
N2 C3 Cl1 119.17(18) . . ?
N2 C3 C2 109.9(2) . . ?
C2 C3 Cl1 130.8(2) . . ?
C34 C29 P1 119.58(19) . . ?
C30 C29 P1 120.0(2) . . ?
C30 C29 C34 120.2(2) . . ?
C5 C10 C14 122.1(2) . . ?
C9 C10 C5 117.7(3) . . ?
C9 C10 C14 120.2(2) . . ?
C5 C6 C11 122.8(2) . . ?
C7 C6 C5 117.2(3) . . ?
C7 C6 C11 120.0(3) . . ?
N1 C1 N2 104.5(2) . . ?
C4 C1 N1 128.7(2) . . ?
C4 C1 N2 126.8(3) . . ?
C22 C17 N2 118.7(3) . . ?
C18 C17 N2 117.5(2) . . ?
C18 C17 C22 123.7(3) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 C29 119.3(3) . . ?
C33 C34 H34 120.3 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.5(3) . . ?
C37 C36 H36 120.3 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 H7 119.3 . . ?
P1 C41 H41A 109.5 . . ?
P1 C41 H41B 109.5 . . ?
P1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17 C22 C26 122.3(3) . . ?
C21 C22 C17 116.5(3) . . ?
C21 C22 C26 121.2(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C17 C18 C23 123.1(3) . . ?
C19 C18 C17 116.6(3) . . ?
C19 C18 C23 120.2(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.8 . . ?
C22 C26 H26 107.7 . . ?
C22 C26 C28 112.2(3) . . ?
C28 C26 H26 107.7 . . ?
C27 C26 C22 111.6(3) . . ?
C27 C26 H26 107.7 . . ?
C27 C26 C28 109.7(3) . . ?
C10 C14 H14 107.4 . . ?
C10 C14 C15 111.4(3) . . ?
C10 C14 C16 112.9(3) . . ?
C15 C14 H14 107.4 . . ?
C15 C14 C16 110.0(3) . . ?
C16 C14 H14 107.4 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C33 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9 119.4 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.5(3) . . ?
C39 C38 H38 119.7 . . ?
C1 C4 H4A 119(2) . . ?
C1 C4 H4B 123(2) . . ?
H4A C4 H4B 118(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.1 . . ?
C6 C11 H11 108.1 . . ?
C6 C11 C13 111.5(3) . . ?
C6 C11 C12 110.9(3) . . ?
C13 C11 H11 108.1 . . ?
C13 C11 C12 110.1(3) . . ?
C12 C11 H11 108.1 . . ?
C18 C23 H23 107.4 . . ?
C18 C23 C25 111.2(3) . . ?
C18 C23 C24 111.6(3) . . ?
C25 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
C24 C23 C25 111.6(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
F1 C42 S1 112.4(2) . . ?
F1 C42 F3 105.2(3) . . ?
F3 C42 S1 111.0(2) . . ?
F2 C42 S1 111.9(3) . . ?
F2 C42 F1 108.4(3) . . ?
F2 C42 F3 107.7(3) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21 119.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 . . ?
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 . . ?
O4 C45 H45A 109.9 . . ?
O4 C45 H45B 109.9 . . ?
O4 C45 C46 108.9(4) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
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 . . ?
C49 O5 C47 111.8(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C43 H43A 110.1 . . ?
O4 C43 H43B 110.1 . . ?
O4 C43 C44 107.8(5) . . ?
H43A C43 H43B 108.5 . . ?
C44 C43 H43A 110.1 . . ?
C44 C43 H43B 110.1 . . ?
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 . . ?
O5 C49 H49A 109.5 . . ?
O5 C49 H49B 109.5 . . ?
O5 C49 C50 110.7(7) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
O5 C47 H47A 110.1 . . ?
O5 C47 H47B 110.1 . . ?
O5 C47 C48 108.0(6) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.1 . . ?
C48 C47 H47B 110.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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 C2 C3 Cl1 -12.2(4) . . . . ?
P1 C2 C3 N2 164.30(19) . . . . ?
P1 C35 C40 C39 177.6(2) . . . . ?
P1 C35 C36 C37 -177.8(2) . . . . ?
P1 C29 C34 C33 174.7(2) . . . . ?
P1 C29 C30 C31 -174.9(2) . . . . ?
N1 C2 C3 Cl1 -174.9(2) . . . . ?
N1 C2 C3 N2 1.6(3) . . . . ?
N1 C5 C10 C14 4.5(4) . . . . ?
N1 C5 C10 C9 -175.0(2) . . . . ?
N1 C5 C6 C7 175.9(2) . . . . ?
N1 C5 C6 C11 -3.4(4) . . . . ?
O3 S1 C42 F1 177.9(2) . . . . ?
O3 S1 C42 F3 60.4(3) . . . . ?
O3 S1 C42 F2 -60.0(3) . . . . ?
N2 C17 C22 C26 3.2(4) . . . . ?
N2 C17 C22 C21 -175.9(3) . . . . ?
N2 C17 C18 C23 -4.9(4) . . . . ?
N2 C17 C18 C19 176.3(3) . . . . ?
O1 S1 C42 F1 -61.8(3) . . . . ?
O1 S1 C42 F3 -179.3(3) . . . . ?
O1 S1 C42 F2 60.3(3) . . . . ?
O2 S1 C42 F1 57.1(3) . . . . ?
O2 S1 C42 F3 -60.3(3) . . . . ?
O2 S1 C42 F2 179.3(3) . . . . ?
C2 P1 C35 C40 28.5(2) . . . . ?
C2 P1 C35 C36 -153.9(2) . . . . ?
C2 P1 C29 C34 56.1(2) . . . . ?
C2 P1 C29 C30 -128.7(2) . . . . ?
C2 N1 C5 C10 -98.9(3) . . . . ?
C2 N1 C5 C6 84.1(3) . . . . ?
C2 N1 C1 N2 1.6(3) . . . . ?
C2 N1 C1 C4 -178.2(3) . . . . ?
C35 P1 C2 N1 81.5(2) . . . . ?
C35 P1 C2 C3 -78.0(2) . . . . ?
C35 P1 C29 C34 178.1(2) . . . . ?
C35 P1 C29 C30 -6.6(3) . . . . ?
C35 C40 C39 C38 0.4(4) . . . . ?
C35 C36 C37 C38 -0.1(4) . . . . ?
C5 N1 C2 P1 29.0(4) . . . . ?
C5 N1 C2 C3 -168.0(2) . . . . ?
C5 N1 C1 N2 169.1(2) . . . . ?
C5 N1 C1 C4 -10.7(4) . . . . ?
C5 C10 C14 C15 -103.1(3) . . . . ?
C5 C10 C14 C16 132.5(3) . . . . ?
C5 C10 C9 C8 -1.3(4) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C5 C6 C11 C13 -122.6(3) . . . . ?
C5 C6 C11 C12 114.4(3) . . . . ?
C3 N2 C1 N1 -0.6(3) . . . . ?
C3 N2 C1 C4 179.2(3) . . . . ?
C3 N2 C17 C22 -93.6(3) . . . . ?
C3 N2 C17 C18 89.2(3) . . . . ?
C29 P1 C2 N1 -158.0(2) . . . . ?
C29 P1 C2 C3 42.5(3) . . . . ?
C29 P1 C35 C40 -92.3(2) . . . . ?
C29 P1 C35 C36 85.3(2) . . . . ?
C29 C34 C33 C32 0.1(4) . . . . ?
C29 C30 C31 C32 0.3(5) . . . . ?
C10 C5 C6 C7 -1.0(4) . . . . ?
C10 C5 C6 C11 179.7(3) . . . . ?
C10 C9 C8 C7 -0.3(5) . . . . ?
C6 C5 C10 C14 -178.5(3) . . . . ?
C6 C5 C10 C9 1.9(4) . . . . ?
C6 C7 C8 C9 1.3(5) . . . . ?
C1 N1 C2 P1 -164.91(19) . . . . ?
C1 N1 C2 C3 -2.0(3) . . . . ?
C1 N1 C5 C10 96.3(3) . . . . ?
C1 N1 C5 C6 -80.8(3) . . . . ?
C1 N2 C3 Cl1 176.29(18) . . . . ?
C1 N2 C3 C2 -0.6(3) . . . . ?
C1 N2 C17 C22 98.5(3) . . . . ?
C1 N2 C17 C18 -78.7(3) . . . . ?
C17 N2 C3 Cl1 7.3(4) . . . . ?
C17 N2 C3 C2 -169.7(2) . . . . ?
C17 N2 C1 N1 169.2(2) . . . . ?
C17 N2 C1 C4 -11.0(4) . . . . ?
C17 C22 C26 C28 132.6(3) . . . . ?
C17 C22 C26 C27 -103.8(4) . . . . ?
C17 C22 C21 C20 -0.2(5) . . . . ?
C17 C18 C23 C25 -111.7(4) . . . . ?
C17 C18 C23 C24 123.0(4) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C34 C29 C30 C31 0.3(4) . . . . ?
C34 C33 C32 C31 0.5(4) . . . . ?
C40 C35 C36 C37 -0.1(4) . . . . ?
C36 C35 C40 C39 0.0(4) . . . . ?
C36 C37 C38 C39 0.5(5) . . . . ?
C7 C6 C11 C13 58.1(4) . . . . ?
C7 C6 C11 C12 -64.9(4) . . . . ?
C41 P1 C2 N1 -39.5(2) . . . . ?
C41 P1 C2 C3 161.0(2) . . . . ?
C41 P1 C35 C40 150.7(2) . . . . ?
C41 P1 C35 C36 -31.7(3) . . . . ?
C41 P1 C29 C34 -64.2(2) . . . . ?
C41 P1 C29 C30 111.0(2) . . . . ?
C22 C17 C18 C23 178.1(3) . . . . ?
C22 C17 C18 C19 -0.7(5) . . . . ?
C22 C21 C20 C19 -1.1(6) . . . . ?
C30 C29 C34 C33 -0.5(4) . . . . ?
C18 C17 C22 C26 -179.7(3) . . . . ?
C18 C17 C22 C21 1.1(5) . . . . ?
C18 C19 C20 C21 1.5(6) . . . . ?
C33 C32 C31 C30 -0.7(5) . . . . ?
C26 C22 C21 C20 -179.3(4) . . . . ?
C14 C10 C9 C8 179.2(3) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C9 C10 C14 C15 76.4(4) . . . . ?
C9 C10 C14 C16 -48.0(4) . . . . ?
C11 C6 C7 C8 178.7(3) . . . . ?
C23 C18 C19 C20 -179.5(4) . . . . ?
C19 C18 C23 C25 67.1(4) . . . . ?
C19 C18 C23 C24 -58.3(5) . . . . ?
C21 C22 C26 C28 -48.3(4) . . . . ?
C21 C22 C26 C27 75.3(4) . . . . ?
C45 O4 C43 C44 175.7(4) . . . . ?
C43 O4 C45 C46 -179.6(4) . . . . ?
C49 O5 C47 C48 168.9(9) . . . . ?
C47 O5 C49 C50 -176.8(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_original_sample_id jjw0333
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_34OTf2
_database_code_depnum_ccdc_archive 'CCDC 1469788'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_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         'C41 H50 Cl N2 P, 2(C F3 O3 S), 0.5(C4 H10 O)'
_chemical_formula_sum            'C45 H55 Cl F6 N2 O6.50 P S2'
_chemical_formula_weight         972.45
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H36 N2 F6 O6 S2 P2 Cl1'
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   21.61588(4)
_cell_length_b                   21.61899(5)
_cell_length_c                   41.02783(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19172.86(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    173221
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.6100
_cell_measurement_theta_min      2.8650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.458
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8144
_exptl_crystal_size_max          0.4914
_exptl_crystal_size_mid          0.2994
_exptl_crystal_size_min          0.2372
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            232073
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.746
_diffrn_reflns_theta_min         2.891
_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 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -37.00    6.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712   38.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega   15.00   40.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712   38.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   32.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712   38.0000   60.0000 72

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00    2.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712   71.0000  173.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega   -1.00   24.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   71.0000  173.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega   62.00   87.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712   71.0000  173.0000 50

#__ type_ start__ end____ width___ exp.time_
  7 omega   68.00   95.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712   57.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega   85.00  167.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   71.0000  173.0000 164

#__ type_ start__ end____ width___ exp.time_
  9 omega  140.00  169.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   63.0000  156.3934 58

#__ type_ start__ end____ width___ exp.time_
 10 omega  128.00  177.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   61.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
 11 omega  143.00  169.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   30.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega  132.00  178.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   45.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
 13 omega  104.00  173.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   77.0000   90.0000 138

#__ type_ start__ end____ width___ exp.time_
 14 omega  134.00  177.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   45.0000  -30.0000 86

#__ type_ start__ end____ width___ exp.time_
 15 omega  109.00  147.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   45.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
 16 omega   85.00  113.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   45.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
 17 omega   79.00  177.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   30.0000  -60.0000 196

#__ type_ start__ end____ width___ exp.time_
 18 omega  106.00  140.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -71.0000   42.0000 68

#__ type_ start__ end____ width___ exp.time_
 19 omega   87.00   96.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000  120.0000 18

#__ type_ start__ end____ width___ exp.time_
 20 omega   65.00  103.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -95.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
 21 omega   83.00  114.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
 22 omega   90.00  115.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
 23 omega   61.00  115.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000   30.0000 108

#__ type_ start__ end____ width___ exp.time_
 24 omega   58.00   85.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -30.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
 25 omega   51.00   76.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -30.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
 26 omega   36.00   95.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -71.0000   42.0000 118

#__ type_ start__ end____ width___ exp.time_
 27 omega   59.00   85.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
 28 omega   36.00   91.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -30.0000    0.0000 110

#__ type_ start__ end____ width___ exp.time_
 29 omega   50.00   98.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -45.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
 30 omega   82.00  117.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   30.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
 31 omega   86.00  111.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   45.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 32 omega   79.00  104.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   30.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 33 omega   37.00   63.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   15.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 34 omega   38.00   73.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -30.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
 35 omega   35.00   77.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 36 omega   37.00   65.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
 37 omega   35.00   71.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000  -30.0000 72

#__ type_ start__ end____ width___ exp.time_
 38 omega   16.00   57.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712  -71.0000   42.0000 82

#__ type_ start__ end____ width___ exp.time_
 39 omega   26.00   74.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712 -125.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
 40 omega   24.00   96.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712 -125.0000    0.0000 144

#__ type_ start__ end____ width___ exp.time_
 41 omega   24.00   93.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712 -125.0000   60.0000 138

#__ type_ start__ end____ width___ exp.time_
 42 omega   11.00   73.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712  -77.0000   90.0000 124

#__ type_ start__ end____ width___ exp.time_
 43 omega   78.00  117.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   30.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 44 omega   95.00  174.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   61.0000   60.0000 158

#__ type_ start__ end____ width___ exp.time_
 45 omega   98.00  124.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   30.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 46 omega   84.00  110.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   61.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 47 omega   86.00  111.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   45.0000  150.0000 50

#__ type_ start__ end____ width___ exp.time_
 48 omega   82.00  107.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   63.0000  156.3934 50

#__ type_ start__ end____ width___ exp.time_
 49 omega   97.00  142.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  178.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
 50 omega   39.00   65.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712   57.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 51 omega  -31.00   -4.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712  -71.0000   42.0000 54

#__ type_ start__ end____ width___ exp.time_
 52 omega  -47.00  -22.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -71.0000   42.0000 50

#__ type_ start__ end____ width___ exp.time_
 53 omega  -68.00   16.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712  -19.0000   90.0000 168

#__ type_ start__ end____ width___ exp.time_
 54 omega  -86.00  -61.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712  -71.0000   42.0000 50

#__ type_ start__ end____ width___ exp.time_
 55 omega -101.00  -75.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712 -125.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 56 omega -114.00  -86.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712 -125.0000  -60.0000 56

#__ type_ start__ end____ width___ exp.time_
 57 omega -110.00  -85.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712  -99.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
 58 omega -117.00  -91.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712 -125.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 59 omega -113.00  -88.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712 -125.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
 60 omega -123.00  -98.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712  -99.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
 61 omega -123.00  -79.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712  -99.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
 62 omega -115.00  -90.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712  -19.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
 63 omega -119.00  -76.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712  -77.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
 64 omega -115.00  -78.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712 -125.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
 65 omega -117.00  -92.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712  -99.0000  150.0000 50

#__ type_ start__ end____ width___ exp.time_
 66 omega   45.00   72.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712 -125.0000 -180.0000 54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0445670000
_diffrn_orient_matrix_UB_12      -0.0178702000
_diffrn_orient_matrix_UB_13      0.0277555000
_diffrn_orient_matrix_UB_21      -0.0428118000
_diffrn_orient_matrix_UB_22      0.0541514000
_diffrn_orient_matrix_UB_23      -0.0093850000
_diffrn_orient_matrix_UB_31      -0.0355432000
_diffrn_orient_matrix_UB_32      -0.0427286000
_diffrn_orient_matrix_UB_33      -0.0234693000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                40144
_reflns_number_total             40155
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_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         0.950
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 18622 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0022(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2406
_refine_ls_number_reflns         40155
_refine_ls_number_restraints     424
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0912P)²+2.0882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5084(8) 0.4916(8)
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. Restrained distances
 C50-C51 \\sim C52-C53 \\sim C54-C55 \\sim C56-C57
 with sigma of 0.02
 O26-C56 \\sim O26-C55 \\sim O25-C51 \\sim O25-C52
 with sigma of 0.02
 F20B-F21B \\sim F21B-F19B \\sim F19B-F20B
 with sigma of 0.02
 O21B-O20B \\sim O20B-O19B \\sim O19B-O21B
 with sigma of 0.02
 F20B-C48B \\sim F19B-C48B \\sim F21B-C48B \\sim F19A-C48A \\sim F20A-C48A
\\sim F21A-C48A \\sim F24B-
 C49B \\sim F22B-C49B \\sim F23B-C49B \\sim F22A-C49A \\sim F23A-C49A \\sim
F24A-C49A \\sim F16B-C47B ~
 F17B-C47B \\sim F18B-C47B \\sim F18A-C47A \\sim F17A-C47A \\sim F16A-C47A
 with sigma of 0.02
 S7B-O19B \\sim S7B-O20B \\sim S7A-O21A \\sim S7A-O20A \\sim S7A-O19A \\sim
S6A-O18A \\sim S6A-O17A ~
 S6A-O16A \\sim S6B-O17B \\sim S6B-O16B \\sim S6B-O18B \\sim S8A-O22A \\sim
S8A-O24A \\sim S8B-O24B ~
 S8A-O23A \\sim S8B-O23B \\sim S8B-O22B
 with sigma of 0.02
 S7B-C48B \\sim S7A-C48A \\sim S6A-C47A \\sim S6B-C47B \\sim S8A-C49A \\sim
S8B-C49B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O25 \\sim C52 \\sim C51 \\sim C53 \\sim C50: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C54 \\sim O26 \\sim C55 \\sim C56 \\sim C57: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
N1D \\sim C1D \\sim N2D \\sim C3D \\sim C2D \\sim C4D: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C4B) \\sim Ueq, Uanis(C4D) \\sim Ueq, Uanis(C2D) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C49A) = Uanis(C49B)
Uanis(F22A) = Uanis(F24B)
Uanis(F24A) = Uanis(F23B)
Uanis(F23A) = Uanis(O22B)
Uanis(O22A) = Uanis(F22B)
Uanis(S8A) = Uanis(S8B)
Uanis(O23A) = Uanis(O23B)
Uanis(O24A) = Uanis(O24B)
Uanis(O19A) = Uanis(F20B)
Uanis(F19A) = Uanis(O20B)
Uanis(O21A) = Uanis(O21B)
Uanis(O20A) = Uanis(O19B)
Uanis(F20A) = Uanis(F21B)
Uanis(F21A) = Uanis(F19B)
Uanis(C48A) = Uanis(C48B)
Uanis(S7A) = Uanis(S7B)
Uanis(O16A) = Uanis(O16B)
Uanis(O17A) = Uanis(O17B)
Uanis(O18A) = Uanis(F18B)
Uanis(F16A) = Uanis(O18B)
Uanis(F18A) = Uanis(F16B)
Uanis(F17A) = Uanis(F17B)
Uanis(C47A) = Uanis(C47B)
Uanis(S6A) = Uanis(S6B)
5. Others
 Sof(F20B)=Sof(S7B)=Sof(S6B)=Sof(O20B)=Sof(F19B)=Sof(F17B)=Sof(O18B)=Sof(F18B)=
 Sof(F21B)=Sof(F16B)=Sof(O17B)=Sof(C47B)=Sof(O21B)=Sof(O19B)=Sof(O16B)=
 Sof(C48B)=1-FVAR(1)
 Sof(S7A)=Sof(F21A)=Sof(F20A)=Sof(F19A)=Sof(O20A)=Sof(O21A)=Sof(C48A)=Sof(S6A)=
 Sof(F17A)=Sof(F16A)=Sof(F18A)=Sof(O16A)=Sof(O17A)=Sof(O18A)=Sof(C47A)=
 Sof(O19A)=FVAR(1)
 Sof(S8B)=Sof(O22B)=Sof(C49B)=Sof(F23B)=Sof(F24B)=Sof(O24B)=Sof(F22B)=
 Sof(O23B)=1-FVAR(2)
 Sof(S8A)=Sof(F23A)=Sof(F24A)=Sof(F22A)=Sof(O22A)=Sof(O24A)=Sof(O23A)=
 Sof(C49A)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C26D(H26D), C23D(H23D), C11D(H11D), C14D(H14D), C26B(H26B), C14B(H14B),
 C11B(H11B), C23B(H23B), C26A(H26A), C23A(H23A), C14A(H14A), C11A(H11A),
 C26C(H26C), C23C(H23C), C11C(H11C), C14C(H14C)
6.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C52(H52A,H52B), C56(H56A,H56B), C51(H51A,H51B)
6.c Aromatic/amide H refined with riding coordinates:
 C21D(H21D), C31D(H31D), C37D(H37D), C34D(H34D), C41D(H41D), C20D(H20D),
 C39D(H39D), C40D(H40D), C32D(H32D), C35D(H35D), C33D(H33D), C19D(H19D),
 C7D(H7D), C9D(H9D), C38D(H38D), C8D(H8D), C39B(H39B), C7B(H7B), C20B(H20B),
 C35B(H35B), C41B(H41B), C19B(H19B), C38B(H38B), C37B(H37B), C40B(H40B),
 C8B(H8B), C9B(H9B), C34B(H34B), C32B(H32B), C31B(H31B), C33B(H33B), C21B(H21B),
  C20A(H20A), C35A(H35A), C21A(H21A), C8A(H8A), C37A(H37A), C34A(H34A),
 C19A(H19A), C33A(H33A), C38A(H38A), C7A(H7A), C40A(H40A), C41A(H41A), C9A(H9A),
  C31A(H31A), C39A(H39A), C32A(H32A), C21C(H21C), C37C(H37C), C31C(H31C),
 C40C(H40C), C41C(H41C), C39C(H39C), C20C(H20C), C38C(H38C), C19C(H19C),
 C32C(H32C), C35C(H35C), C33C(H33C), C9C(H9C), C7C(H7C), C34C(H34C), C8C(H8C)
6.d Idealised Me refined as rotating group:
 C29D(H29A,H29B,H29C), C4D(H4DA,H4DB,H4DC), C27D(H27A,H27B,H27C), C24D(H24A,
 H24B,H24C), C16D(H16A,H16B,H16C), C28D(H28A,H28B,H28C), C12D(H12A,H12B,H12C),
 C25D(H25A,H25B,H25C), C13D(H13A,H13B,H13C), C15D(H15A,H15B,H15C), C24B(H24D,
 H24E,H24F), C27B(H27D,H27E,H27F), C4B(H4BA,H4BB,H4BC), C29B(H29D,H29E,H29F),
 C16B(H16D,H16E,H16F), C13B(H13D,H13E,H13F), C28B(H28D,H28E,H28F), C12B(H12D,
 H12E,H12F), C15B(H15D,H15E,H15F), C25B(H25D,H25E,H25F), C29A(H29G,H29H,H29I),
 C4A(H4AA,H4AB,H4AC), C13A(H13G,H13H,H13I), C28A(H28G,H28H,H28I), C27A(H27G,
 H27H,H27I), C24A(H24G,H24H,H24I), C12A(H12G,H12H,H12I), C16A(H16G,H16H,H16I),
 C15A(H15G,H15H,H15I), C25A(H25G,H25H,H25I), C13C(H13J,H13K,H13L), C27C(H27J,
 H27K,H27L), C29C(H29J,H29K,H29L), C28C(H28J,H28K,H28L), C15C(H15J,H15K,H15L),
 C24C(H24J,H24K,H24L), C25C(H25J,H25K,H25L), C4C(H4CA,H4CB,H4CC), C16C(H16J,
 H16K,H16L), C12C(H12J,H12K,H12L), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C),
 C57(H57A,H57B,H57C), C50(H50A,H50B,H50C)
;
_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
Cl1D Cl 0.29041(5) 0.13886(5) 0.50929(2) 0.02025(19) Uani 1 1 d . . . . .
P1D P 0.20557(4) 0.27781(5) 0.51927(2) 0.01297(18) Uani 1 1 d . . . . .
N1D N 0.24028(17) 0.27114(15) 0.45132(7) 0.0163(6) Uani 1 1 d . U . . .
N2D N 0.29449(17) 0.18652(16) 0.44949(8) 0.0165(6) Uani 1 1 d . U . . .
C1D C 0.2736(2) 0.23509(19) 0.43207(9) 0.0195(8) Uani 1 1 d . U . . .
C21D C 0.3562(2) 0.0382(2) 0.41838(11) 0.0240(9) Uani 1 1 d . . . . .
H21D H 0.3424 -0.0018 0.4121 0.029 Uiso 1 1 calc R . . . .
C10D C 0.1509(2) 0.3284(2) 0.42961(9) 0.0229(8) Uani 1 1 d . . . . .
C31D C 0.2512(2) 0.3618(2) 0.56290(10) 0.0193(8) Uani 1 1 d . . . . .
H31D H 0.2097 0.3760 0.5644 0.023 Uiso 1 1 calc R . . . .
C37D C 0.1976(2) 0.1999(2) 0.57226(10) 0.0211(8) Uani 1 1 d . . . . .
H37D H 0.2275 0.2258 0.5823 0.025 Uiso 1 1 calc R . . . .
C34D C 0.3731(2) 0.3204(2) 0.55864(12) 0.0246(9) Uani 1 1 d . . . . .
H34D H 0.4146 0.3061 0.5574 0.030 Uiso 1 1 calc R . . . .
C41D C 0.1303(2) 0.1764(2) 0.52653(11) 0.0213(8) Uani 1 1 d . . . . .
H41D H 0.1152 0.1860 0.5054 0.026 Uiso 1 1 calc R . . . .
C29D C 0.1456(2) 0.3315(2) 0.51084(10) 0.0203(8) Uani 1 1 d . . . . .
H29A H 0.1146 0.3120 0.4968 0.030 Uiso 1 1 calc GR . . . .
H29B H 0.1630 0.3677 0.4998 0.030 Uiso 1 1 calc GR . . . .
H29C H 0.1261 0.3444 0.5313 0.030 Uiso 1 1 calc GR . . . .
C5D C 0.2117(2) 0.33008(18) 0.44174(9) 0.0188(8) Uani 1 1 d . . . . .
C18D C 0.4001(2) 0.1555(2) 0.43757(10) 0.0197(8) Uani 1 1 d . . . . .
C3D C 0.27265(18) 0.19190(19) 0.48060(9) 0.0144(7) Uani 1 1 d . U . . .
C20D C 0.4189(2) 0.0524(2) 0.41727(12) 0.0254(9) Uani 1 1 d . . . . .
H20D H 0.4474 0.0216 0.4102 0.030 Uiso 1 1 calc R . . . .
C17D C 0.33792(19) 0.13956(19) 0.43778(9) 0.0166(7) Uani 1 1 d . . . . .
C39D C 0.1302(2) 0.1114(2) 0.57399(12) 0.0284(10) Uani 1 1 d . . . . .
H39D H 0.1150 0.0763 0.5854 0.034 Uiso 1 1 calc R . . . .
C4D C 0.2853(3) 0.2443(2) 0.39680(9) 0.0325(10) Uani 1 1 d . U . . .
H4DA H 0.2643 0.2118 0.3843 0.049 Uiso 1 1 calc GR . . . .
H4DB H 0.3298 0.2424 0.3926 0.049 Uiso 1 1 calc GR . . . .
H4DC H 0.2694 0.2849 0.3901 0.049 Uiso 1 1 calc GR . . . .
C40D C 0.1075(2) 0.1252(2) 0.54336(13) 0.0278(10) Uani 1 1 d . . . . .
H40D H 0.0764 0.0999 0.5338 0.033 Uiso 1 1 calc R . . . .
C26D C 0.24507(19) 0.0680(2) 0.42885(11) 0.0193(8) Uani 1 1 d . . . . .
H26D H 0.2226 0.1054 0.4370 0.023 Uiso 1 1 calc R . . . .
C27D C 0.2309(2) 0.0142(2) 0.45177(12) 0.0306(10) Uani 1 1 d . . . . .
H27A H 0.2485 -0.0240 0.4428 0.046 Uiso 1 1 calc GR . . . .
H27B H 0.1860 0.0095 0.4539 0.046 Uiso 1 1 calc GR . . . .
H27C H 0.2490 0.0224 0.4732 0.046 Uiso 1 1 calc GR . . . .
C23D C 0.4248(2) 0.2184(2) 0.44796(11) 0.0253(9) Uani 1 1 d . . . . .
H23D H 0.3889 0.2474 0.4499 0.030 Uiso 1 1 calc R . . . .
C36D C 0.17592(18) 0.2138(2) 0.54113(10) 0.0166(8) Uani 1 1 d . . . . .
C32D C 0.2968(2) 0.3882(2) 0.58194(11) 0.0234(9) Uani 1 1 d . . . . .
H32D H 0.2865 0.4205 0.5967 0.028 Uiso 1 1 calc R . . . .
C6D C 0.2477(3) 0.3823(2) 0.44579(9) 0.0300(10) Uani 1 1 d . . . . .
C30D C 0.26668(18) 0.31420(19) 0.54151(10) 0.0151(7) Uani 1 1 d . . . . .
C35D C 0.32753(19) 0.2936(2) 0.53914(11) 0.0216(8) Uani 1 1 d . . . . .
H35D H 0.3380 0.2614 0.5243 0.026 Uiso 1 1 calc R . . . .
C33D C 0.3577(2) 0.3679(2) 0.57977(12) 0.0271(9) Uani 1 1 d . . . . .
H33D H 0.3888 0.3866 0.5928 0.032 Uiso 1 1 calc R . . . .
C2D C 0.23824(18) 0.24526(17) 0.48285(8) 0.0130(7) Uani 1 1 d . U . . .
C19D C 0.4411(2) 0.1099(2) 0.42611(11) 0.0264(9) Uani 1 1 d . . . . .
H19D H 0.4840 0.1187 0.4245 0.032 Uiso 1 1 calc R . . . .
C7D C 0.2188(3) 0.4384(2) 0.43641(13) 0.0378(13) Uani 1 1 d . . . . .
H7D H 0.2415 0.4759 0.4377 0.045 Uiso 1 1 calc R . . . .
C9D C 0.1251(2) 0.3861(2) 0.42192(10) 0.0307(10) Uani 1 1 d . . . . .
H9D H 0.0838 0.3883 0.4141 0.037 Uiso 1 1 calc R . . . .
C22D C 0.31372(19) 0.0824(2) 0.42863(9) 0.0168(8) Uani 1 1 d . . . . .
C38D C 0.1756(2) 0.1487(2) 0.58839(11) 0.0276(10) Uani 1 1 d . . . . .
H38D H 0.1913 0.1385 0.6094 0.033 Uiso 1 1 calc R . . . .
C24D C 0.4551(2) 0.2128(2) 0.48171(12) 0.0327(10) Uani 1 1 d . . . . .
H24A H 0.4242 0.1991 0.4976 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.4715 0.2531 0.4883 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.4889 0.1826 0.4807 0.049 Uiso 1 1 calc GR . . . .
C11D C 0.3133(3) 0.3818(2) 0.45758(12) 0.0355(12) Uani 1 1 d . . . . .
H11D H 0.3210 0.3403 0.4675 0.043 Uiso 1 1 calc R . . . .
C14D C 0.1137(2) 0.2700(2) 0.42462(10) 0.0258(9) Uani 1 1 d . . . . .
H14D H 0.1350 0.2354 0.4363 0.031 Uiso 1 1 calc R . . . .
C16D C 0.0477(2) 0.2751(3) 0.43769(13) 0.0382(12) Uani 1 1 d . . . . .
H16A H 0.0489 0.2848 0.4610 0.057 Uiso 1 1 calc GR . . . .
H16B H 0.0262 0.2357 0.4344 0.057 Uiso 1 1 calc GR . . . .
H16C H 0.0258 0.3080 0.4260 0.057 Uiso 1 1 calc GR . . . .
C28D C 0.2216(2) 0.0538(2) 0.39467(11) 0.0269(10) Uani 1 1 d . . . . .
H28A H 0.2415 0.0161 0.3866 0.040 Uiso 1 1 calc GR . . . .
H28B H 0.2314 0.0884 0.3801 0.040 Uiso 1 1 calc GR . . . .
H28C H 0.1767 0.0477 0.3953 0.040 Uiso 1 1 calc GR . . . .
C8D C 0.1590(3) 0.4396(3) 0.42555(12) 0.0422(13) Uani 1 1 d . . . . .
H8D H 0.1403 0.4782 0.4204 0.051 Uiso 1 1 calc R . . . .
C12D C 0.3595(3) 0.3897(3) 0.42941(15) 0.0524(15) Uani 1 1 d . . . . .
H12A H 0.3506 0.3590 0.4124 0.079 Uiso 1 1 calc GR . . . .
H12B H 0.4016 0.3836 0.4376 0.079 Uiso 1 1 calc GR . . . .
H12C H 0.3556 0.4314 0.4203 0.079 Uiso 1 1 calc GR . . . .
C25D C 0.4710(3) 0.2462(3) 0.42323(13) 0.0380(11) Uani 1 1 d . . . . .
H25A H 0.5078 0.2199 0.4220 0.057 Uiso 1 1 calc GR . . . .
H25B H 0.4829 0.2878 0.4303 0.057 Uiso 1 1 calc GR . . . .
H25C H 0.4514 0.2485 0.4017 0.057 Uiso 1 1 calc GR . . . .
C13D C 0.3256(3) 0.4306(3) 0.48438(14) 0.0485(15) Uani 1 1 d . . . . .
H13A H 0.3229 0.4722 0.4749 0.073 Uiso 1 1 calc GR . . . .
H13B H 0.3671 0.4243 0.4935 0.073 Uiso 1 1 calc GR . . . .
H13C H 0.2947 0.4263 0.5017 0.073 Uiso 1 1 calc GR . . . .
C15D C 0.1107(3) 0.2539(3) 0.38842(13) 0.0479(14) Uani 1 1 d . . . . .
H15A H 0.0848 0.2843 0.3771 0.072 Uiso 1 1 calc GR . . . .
H15B H 0.0929 0.2125 0.3857 0.072 Uiso 1 1 calc GR . . . .
H15C H 0.1525 0.2546 0.3792 0.072 Uiso 1 1 calc GR . . . .
Cl1B Cl 0.29722(5) 0.87269(5) 0.49187(2) 0.02147(19) Uani 1 1 d . . . . .
P1B P 0.22321(4) 0.72775(5) 0.47888(2) 0.01335(17) Uani 1 1 d . . . . .
N1B N 0.26846(16) 0.72744(16) 0.54515(8) 0.0156(6) Uani 1 1 d . . . . .
N2B N 0.31462(15) 0.81698(16) 0.54901(8) 0.0143(6) Uani 1 1 d . . . . .
C24B C 0.4973(2) 0.7665(3) 0.56697(19) 0.0491(17) Uani 1 1 d . . . . .
H24D H 0.5318 0.7953 0.5703 0.074 Uiso 1 1 calc GR . . . .
H24E H 0.5125 0.7286 0.5566 0.074 Uiso 1 1 calc GR . . . .
H24F H 0.4787 0.7564 0.5881 0.074 Uiso 1 1 calc GR . . . .
C5B C 0.25194(19) 0.66345(19) 0.55275(9) 0.0192(8) Uani 1 1 d . . . . .
C3B C 0.28821(19) 0.81394(18) 0.51875(9) 0.0155(7) Uani 1 1 d . . . . .
C30B C 0.2830(2) 0.6955(2) 0.45444(10) 0.0193(8) Uani 1 1 d . . . . .
C39B C 0.1290(3) 0.8924(2) 0.43149(13) 0.0321(11) Uani 1 1 d . . . . .
H39B H 0.1092 0.9267 0.4215 0.039 Uiso 1 1 calc R . . . .
C7B C 0.2809(2) 0.5567(2) 0.55300(11) 0.0276(9) Uani 1 1 d . . . . .
H7B H 0.3091 0.5240 0.5487 0.033 Uiso 1 1 calc R . . . .
C20B C 0.4314(2) 0.9523(2) 0.58734(12) 0.0238(9) Uani 1 1 d . . . . .
H20B H 0.4578 0.9820 0.5973 0.029 Uiso 1 1 calc R . . . .
C18B C 0.41835(19) 0.8536(2) 0.56022(11) 0.0203(8) Uani 1 1 d . . . . .
C26B C 0.25846(19) 0.9304(2) 0.57282(10) 0.0184(8) Uani 1 1 d . . . . .
H26B H 0.2383 0.8953 0.5610 0.022 Uiso 1 1 calc R . . . .
C35B C 0.34291(19) 0.7199(2) 0.45502(10) 0.0209(8) Uani 1 1 d . . . . .
H35B H 0.3525 0.7534 0.4691 0.025 Uiso 1 1 calc R . . . .
C41B C 0.2053(2) 0.8111(2) 0.42905(10) 0.0213(8) Uani 1 1 d . . . . .
H41B H 0.2372 0.7899 0.4177 0.026 Uiso 1 1 calc R . . . .
C19B C 0.45722(19) 0.8989(2) 0.57405(11) 0.0220(9) Uani 1 1 d . . . . .
H19B H 0.5008 0.8930 0.5743 0.026 Uiso 1 1 calc R . . . .
C38B C 0.1102(2) 0.8732(2) 0.46221(13) 0.0297(10) Uani 1 1 d . . . . .
H38B H 0.0778 0.8944 0.4732 0.036 Uiso 1 1 calc R . . . .
C36B C 0.18663(18) 0.7915(2) 0.46027(10) 0.0160(8) Uani 1 1 d . . . . .
C37B C 0.1389(2) 0.8231(2) 0.47681(11) 0.0214(8) Uani 1 1 d . . . . .
H37B H 0.1265 0.8101 0.4979 0.026 Uiso 1 1 calc R . . . .
C1B C 0.30136(19) 0.76392(19) 0.56476(9) 0.0171(7) Uani 1 1 d . . . . .
C27B C 0.2324(2) 0.9330(3) 0.60708(12) 0.0351(12) Uani 1 1 d . . . . .
H27D H 0.2437 0.8952 0.6188 0.053 Uiso 1 1 calc GR . . . .
H27E H 0.1872 0.9365 0.6061 0.053 Uiso 1 1 calc GR . . . .
H27F H 0.2494 0.9690 0.6185 0.053 Uiso 1 1 calc GR . . . .
C4B C 0.3223(2) 0.7500(2) 0.59881(10) 0.0260(9) Uani 1 1 d . U . . .
H4BA H 0.3085 0.7085 0.6050 0.039 Uiso 1 1 calc GR . . . .
H4BB H 0.3046 0.7805 0.6138 0.039 Uiso 1 1 calc GR . . . .
H4BC H 0.3676 0.7520 0.5999 0.039 Uiso 1 1 calc GR . . . .
C6B C 0.2973(2) 0.61796(19) 0.54635(10) 0.0220(8) Uani 1 1 d . . . . .
C40B C 0.1765(3) 0.8619(2) 0.41512(11) 0.0298(10) Uani 1 1 d . . . . .
H40B H 0.1892 0.8759 0.3942 0.036 Uiso 1 1 calc R . . . .
C8B C 0.2223(3) 0.5440(3) 0.56606(12) 0.0345(11) Uani 1 1 d . . . . .
H8B H 0.2115 0.5024 0.5708 0.041 Uiso 1 1 calc R . . . .
C9B C 0.1808(2) 0.5895(2) 0.57211(11) 0.0301(10) Uani 1 1 d . . . . .
H9B H 0.1416 0.5789 0.5810 0.036 Uiso 1 1 calc R . . . .
C29B C 0.1659(2) 0.6701(2) 0.48804(10) 0.0227(8) Uani 1 1 d . . . . .
H29D H 0.1433 0.6593 0.4681 0.034 Uiso 1 1 calc GR . . . .
H29E H 0.1369 0.6864 0.5042 0.034 Uiso 1 1 calc GR . . . .
H29F H 0.1862 0.6331 0.4967 0.034 Uiso 1 1 calc GR . . . .
C34B C 0.3880(2) 0.6954(2) 0.43509(11) 0.0259(9) Uani 1 1 d . . . . .
H34B H 0.4286 0.7123 0.4353 0.031 Uiso 1 1 calc R . . . .
C22B C 0.3281(2) 0.9194(2) 0.57319(10) 0.0183(8) Uani 1 1 d . . . . .
C14B C 0.1473(2) 0.7022(2) 0.57259(9) 0.0249(9) Uani 1 1 d . . . . .
H14B H 0.1545 0.7365 0.5567 0.030 Uiso 1 1 calc R . . . .
C2B C 0.25859(18) 0.75834(18) 0.51506(9) 0.0138(7) Uani 1 1 d . . . . .
C10B C 0.1942(2) 0.6518(2) 0.56557(10) 0.0236(8) Uani 1 1 d . . . . .
C32B C 0.3141(3) 0.6226(3) 0.41350(13) 0.0396(13) Uani 1 1 d . . . . .
H32B H 0.3041 0.5904 0.3987 0.048 Uiso 1 1 calc R . . . .
C17B C 0.35495(18) 0.86521(18) 0.56151(9) 0.0145(7) Uani 1 1 d . . . . .
C11B C 0.3617(2) 0.6313(2) 0.53373(11) 0.0258(9) Uani 1 1 d . . . . .
H11B H 0.3636 0.6758 0.5272 0.031 Uiso 1 1 calc R . . . .
C31B C 0.2689(2) 0.6461(2) 0.43378(11) 0.0265(9) Uani 1 1 d . . . . .
H31B H 0.2285 0.6288 0.4337 0.032 Uiso 1 1 calc R . . . .
C16B C 0.0806(2) 0.6811(3) 0.56886(13) 0.0348(10) Uani 1 1 d . . . . .
H16D H 0.0760 0.6583 0.5484 0.052 Uiso 1 1 calc GR . . . .
H16E H 0.0532 0.7173 0.5687 0.052 Uiso 1 1 calc GR . . . .
H16F H 0.0695 0.6542 0.5872 0.052 Uiso 1 1 calc GR . . . .
C23B C 0.4477(2) 0.7973(2) 0.54459(14) 0.0321(11) Uani 1 1 d . . . . .
H23B H 0.4141 0.7662 0.5412 0.038 Uiso 1 1 calc R . . . .
C13B C 0.3799(2) 0.5916(2) 0.50393(13) 0.0341(10) Uani 1 1 d . . . . .
H13D H 0.3792 0.5478 0.5100 0.051 Uiso 1 1 calc GR . . . .
H13E H 0.4215 0.6031 0.4967 0.051 Uiso 1 1 calc GR . . . .
H13F H 0.3503 0.5989 0.4862 0.051 Uiso 1 1 calc GR . . . .
C28B C 0.2441(2) 0.9909(2) 0.55426(13) 0.0303(10) Uani 1 1 d . . . . .
H28D H 0.1993 0.9947 0.5511 0.045 Uiso 1 1 calc GR . . . .
H28E H 0.2647 0.9902 0.5330 0.045 Uiso 1 1 calc GR . . . .
H28F H 0.2592 1.0263 0.5669 0.045 Uiso 1 1 calc GR . . . .
C12B C 0.4094(3) 0.6206(3) 0.56123(14) 0.0396(12) Uani 1 1 d . . . . .
H12D H 0.3957 0.6421 0.5810 0.059 Uiso 1 1 calc GR . . . .
H12E H 0.4497 0.6367 0.5545 0.059 Uiso 1 1 calc GR . . . .
H12F H 0.4128 0.5762 0.5657 0.059 Uiso 1 1 calc GR . . . .
C33B C 0.3742(3) 0.6455(3) 0.41445(12) 0.0350(11) Uani 1 1 d . . . . .
H33B H 0.4055 0.6276 0.4013 0.042 Uiso 1 1 calc R . . . .
C21B C 0.3685(2) 0.9632(2) 0.58645(10) 0.0214(8) Uani 1 1 d . . . . .
H21B H 0.3524 1.0008 0.5949 0.026 Uiso 1 1 calc R . . . .
C15B C 0.1554(2) 0.7291(3) 0.60737(11) 0.0342(10) Uani 1 1 d . . . . .
H15D H 0.1599 0.6951 0.6230 0.051 Uiso 1 1 calc GR . . . .
H15E H 0.1190 0.7538 0.6131 0.051 Uiso 1 1 calc GR . . . .
H15F H 0.1924 0.7552 0.6080 0.051 Uiso 1 1 calc GR . . . .
C25B C 0.4735(3) 0.8130(3) 0.51157(15) 0.0495(16) Uani 1 1 d . . . . .
H25D H 0.5039 0.8464 0.5137 0.074 Uiso 1 1 calc GR . . . .
H25E H 0.4398 0.8264 0.4972 0.074 Uiso 1 1 calc GR . . . .
H25F H 0.4936 0.7764 0.5023 0.074 Uiso 1 1 calc GR . . . .
Cl1A Cl 0.37643(5) 0.46211(5) 0.75809(2) 0.02265(19) Uani 1 1 d . . . . .
P1A P 0.52170(5) 0.53549(5) 0.77038(2) 0.01393(18) Uani 1 1 d . . . . .
N2A N 0.43158(16) 0.44592(16) 0.70061(8) 0.0152(6) Uani 1 1 d . . . . .
N1A N 0.52046(16) 0.49121(18) 0.70393(8) 0.0179(7) Uani 1 1 d . . . . .
C17A C 0.38301(19) 0.40539(19) 0.68882(10) 0.0177(8) Uani 1 1 d . . . . .
C20A C 0.29329(19) 0.3286(2) 0.66371(11) 0.0211(8) Uani 1 1 d . . . . .
H20A H 0.2626 0.3020 0.6548 0.025 Uiso 1 1 calc R . . . .
C29A C 0.5775(2) 0.5940(2) 0.76084(11) 0.0247(9) Uani 1 1 d . . . . .
H29G H 0.5582 0.6258 0.7472 0.037 Uiso 1 1 calc GR . . . .
H29H H 0.6123 0.5754 0.7491 0.037 Uiso 1 1 calc GR . . . .
H29I H 0.5926 0.6129 0.7810 0.037 Uiso 1 1 calc GR . . . .
C22A C 0.32935(19) 0.43256(19) 0.67605(10) 0.0176(8) Uani 1 1 d . . . . .
C35A C 0.6078(2) 0.4900(2) 0.81346(11) 0.0248(9) Uani 1 1 d . . . . .
H35A H 0.6248 0.5305 0.8137 0.030 Uiso 1 1 calc R . . . .
C26A C 0.3179(2) 0.5018(2) 0.67635(12) 0.0237(9) Uani 1 1 d . . . . .
H26A H 0.3539 0.5219 0.6874 0.028 Uiso 1 1 calc R . . . .
C21A C 0.28441(19) 0.3922(2) 0.66336(11) 0.0205(8) Uani 1 1 d . . . . .
H21A H 0.2474 0.4087 0.6544 0.025 Uiso 1 1 calc R . . . .
C3A C 0.43512(18) 0.47095(19) 0.73161(9) 0.0151(7) Uani 1 1 d . . . . .
C8A C 0.7051(2) 0.5332(3) 0.68146(14) 0.0385(12) Uani 1 1 d . . . . .
H8A H 0.7470 0.5428 0.6767 0.046 Uiso 1 1 calc R . . . .
C37A C 0.4390(2) 0.5485(2) 0.82120(10) 0.0222(9) Uani 1 1 d . . . . .
H37A H 0.4608 0.5161 0.8319 0.027 Uiso 1 1 calc R . . . .
C18A C 0.3926(2) 0.3413(2) 0.68990(11) 0.0207(8) Uani 1 1 d . . . . .
C34A C 0.6331(2) 0.4427(3) 0.83242(11) 0.0310(11) Uani 1 1 d . . . . .
H34A H 0.6685 0.4508 0.8454 0.037 Uiso 1 1 calc R . . . .
C19A C 0.3472(2) 0.3036(2) 0.67704(11) 0.0232(9) Uani 1 1 d . . . . .
H19A H 0.3527 0.2600 0.6773 0.028 Uiso 1 1 calc R . . . .
C33A C 0.6076(3) 0.3850(3) 0.83248(13) 0.0334(11) Uani 1 1 d . . . . .
H33A H 0.6253 0.3538 0.8458 0.040 Uiso 1 1 calc R . . . .
C10A C 0.6294(2) 0.4619(2) 0.70202(11) 0.0258(9) Uani 1 1 d . . . . .
C36A C 0.45770(18) 0.57052(19) 0.79060(10) 0.0148(7) Uani 1 1 d . . . . .
C2A C 0.49117(19) 0.50009(19) 0.73401(9) 0.0162(7) Uani 1 1 d . . . . .
C38A C 0.3872(2) 0.5758(3) 0.83535(12) 0.0299(10) Uani 1 1 d . . . . .
H38A H 0.3731 0.5617 0.8560 0.036 Uiso 1 1 calc R . . . .
C1A C 0.4836(2) 0.4582(2) 0.68469(10) 0.0194(8) Uani 1 1 d . . . . .
C5A C 0.58447(19) 0.5061(2) 0.69610(10) 0.0212(8) Uani 1 1 d . . . . .
C7A C 0.6581(2) 0.5778(2) 0.67522(11) 0.0315(10) Uani 1 1 d . . . . .
H7A H 0.6689 0.6165 0.6659 0.038 Uiso 1 1 calc R . . . .
C4A C 0.4958(2) 0.4385(2) 0.65095(11) 0.0271(9) Uani 1 1 d . . . . .
H4AA H 0.4992 0.3934 0.6501 0.041 Uiso 1 1 calc GR . . . .
H4AB H 0.5346 0.4571 0.6434 0.041 Uiso 1 1 calc GR . . . .
H4AC H 0.4618 0.4520 0.6369 0.041 Uiso 1 1 calc GR . . . .
C40A C 0.3758(2) 0.6445(2) 0.78995(13) 0.0292(10) Uani 1 1 d . . . . .
H40A H 0.3542 0.6773 0.7796 0.035 Uiso 1 1 calc R . . . .
C41A C 0.4267(2) 0.6184(2) 0.77507(11) 0.0230(9) Uani 1 1 d . . . . .
H41A H 0.4404 0.6329 0.7544 0.028 Uiso 1 1 calc R . . . .
C30A C 0.5562(2) 0.4756(2) 0.79394(10) 0.0195(8) Uani 1 1 d . . . . .
C9A C 0.6906(2) 0.4773(3) 0.69409(12) 0.0361(11) Uani 1 1 d . . . . .
H9A H 0.7225 0.4479 0.6977 0.043 Uiso 1 1 calc R . . . .
C23A C 0.4494(2) 0.3124(2) 0.70640(13) 0.0328(11) Uani 1 1 d . . . . .
H23A H 0.4807 0.3458 0.7098 0.039 Uiso 1 1 calc R . . . .
C6A C 0.5958(2) 0.5654(2) 0.68266(10) 0.0270(10) Uani 1 1 d . . . . .
C31A C 0.5304(2) 0.4163(2) 0.79440(11) 0.0236(9) Uani 1 1 d . . . . .
H31A H 0.4949 0.4073 0.7815 0.028 Uiso 1 1 calc R . . . .
C39A C 0.3562(2) 0.6230(3) 0.81987(13) 0.0326(11) Uani 1 1 d . . . . .
H39A H 0.3209 0.6410 0.8299 0.039 Uiso 1 1 calc R . . . .
C13A C 0.6562(2) 0.3768(3) 0.74275(12) 0.0335(10) Uani 1 1 d . . . . .
H13G H 0.6992 0.3723 0.7356 0.050 Uiso 1 1 calc GR . . . .
H13H H 0.6414 0.3373 0.7514 0.050 Uiso 1 1 calc GR . . . .
H13I H 0.6539 0.4085 0.7598 0.050 Uiso 1 1 calc GR . . . .
C14A C 0.5465(2) 0.6120(2) 0.67585(10) 0.0282(10) Uani 1 1 d . . . . .
H14A H 0.5118 0.6041 0.6915 0.034 Uiso 1 1 calc R . . . .
C32A C 0.5564(3) 0.3711(2) 0.81352(13) 0.0323(10) Uani 1 1 d . . . . .
H32A H 0.5394 0.3305 0.8137 0.039 Uiso 1 1 calc R . . . .
C28A C 0.2601(3) 0.5181(3) 0.69556(16) 0.0383(12) Uani 1 1 d . . . . .
H28G H 0.2242 0.4977 0.6857 0.058 Uiso 1 1 calc GR . . . .
H28H H 0.2540 0.5630 0.6952 0.058 Uiso 1 1 calc GR . . . .
H28I H 0.2648 0.5042 0.7182 0.058 Uiso 1 1 calc GR . . . .
C27A C 0.3142(3) 0.5273(2) 0.64150(12) 0.0356(12) Uani 1 1 d . . . . .
H27G H 0.3523 0.5171 0.6298 0.053 Uiso 1 1 calc GR . . . .
H27H H 0.3092 0.5724 0.6423 0.053 Uiso 1 1 calc GR . . . .
H27I H 0.2787 0.5089 0.6302 0.053 Uiso 1 1 calc GR . . . .
C24A C 0.4790(2) 0.2620(3) 0.68569(17) 0.0420(13) Uani 1 1 d . . . . .
H24G H 0.4480 0.2306 0.6803 0.063 Uiso 1 1 calc GR . . . .
H24H H 0.5129 0.2427 0.6979 0.063 Uiso 1 1 calc GR . . . .
H24I H 0.4953 0.2802 0.6656 0.063 Uiso 1 1 calc GR . . . .
C12A C 0.6248(3) 0.3500(3) 0.68583(14) 0.0389(12) Uani 1 1 d . . . . .
H12G H 0.5965 0.3602 0.6680 0.058 Uiso 1 1 calc GR . . . .
H12H H 0.6161 0.3081 0.6937 0.058 Uiso 1 1 calc GR . . . .
H12I H 0.6676 0.3522 0.6780 0.058 Uiso 1 1 calc GR . . . .
C16A C 0.5676(3) 0.6784(2) 0.68091(13) 0.0378(11) Uani 1 1 d . . . . .
H16G H 0.5912 0.6813 0.7012 0.057 Uiso 1 1 calc GR . . . .
H16H H 0.5314 0.7056 0.6822 0.057 Uiso 1 1 calc GR . . . .
H16I H 0.5937 0.6911 0.6626 0.057 Uiso 1 1 calc GR . . . .
C11A C 0.6158(2) 0.3962(2) 0.71370(11) 0.0275(9) Uani 1 1 d . . . . .
H11A H 0.5716 0.3944 0.7207 0.033 Uiso 1 1 calc R . . . .
C15A C 0.5198(3) 0.6061(3) 0.64093(11) 0.0383(12) Uani 1 1 d . . . . .
H15G H 0.5517 0.6172 0.6250 0.057 Uiso 1 1 calc GR . . . .
H15H H 0.4843 0.6338 0.6385 0.057 Uiso 1 1 calc GR . . . .
H15I H 0.5066 0.5633 0.6372 0.057 Uiso 1 1 calc GR . . . .
C25A C 0.4315(3) 0.2862(3) 0.74008(15) 0.0502(16) Uani 1 1 d . . . . .
H25G H 0.4084 0.3176 0.7523 0.075 Uiso 1 1 calc GR . . . .
H25H H 0.4691 0.2751 0.7521 0.075 Uiso 1 1 calc GR . . . .
H25I H 0.4057 0.2494 0.7372 0.075 Uiso 1 1 calc GR . . . .
Cl1C Cl 0.38858(5) 0.54617(5) 0.24046(2) 0.0212(2) Uani 1 1 d . . . . .
P1C P 0.52877(5) 0.46281(5) 0.23035(2) 0.01403(18) Uani 1 1 d . . . . .
N2C N 0.43963(16) 0.55527(16) 0.29962(8) 0.0150(6) Uani 1 1 d . . . . .
N1C N 0.52420(16) 0.50156(18) 0.29753(8) 0.0177(7) Uani 1 1 d . . . . .
C21C C 0.2912(2) 0.6178(2) 0.33062(11) 0.0232(9) Uani 1 1 d . . . . .
H21C H 0.2512 0.6038 0.3368 0.028 Uiso 1 1 calc R . . . .
C37C C 0.4505(2) 0.4476(2) 0.17772(10) 0.0207(8) Uani 1 1 d . . . . .
H37C H 0.4763 0.4761 0.1665 0.025 Uiso 1 1 calc R . . . .
C31C C 0.5440(2) 0.5834(2) 0.20902(11) 0.0220(8) Uani 1 1 d . . . . .
H31C H 0.5128 0.5945 0.2243 0.026 Uiso 1 1 calc R . . . .
C40C C 0.3765(2) 0.3622(2) 0.21151(12) 0.0280(10) Uani 1 1 d . . . . .
H40C H 0.3515 0.3329 0.2226 0.034 Uiso 1 1 calc R . . . .
C26C C 0.3203(2) 0.5062(2) 0.31972(11) 0.0213(8) Uani 1 1 d . . . . .
H26C H 0.3556 0.4841 0.3091 0.026 Uiso 1 1 calc R . . . .
C41C C 0.4275(2) 0.3877(2) 0.22666(11) 0.0241(9) Uani 1 1 d . . . . .
H41C H 0.4374 0.3769 0.2485 0.029 Uiso 1 1 calc R . . . .
C30C C 0.56366(19) 0.5224(2) 0.20681(10) 0.0164(7) Uani 1 1 d . . . . .
C22C C 0.3354(2) 0.57461(19) 0.31995(10) 0.0185(8) Uani 1 1 d . . . . .
C13C C 0.6806(3) 0.5867(4) 0.26226(14) 0.0562(18) Uani 1 1 d . . . . .
H13J H 0.7227 0.5830 0.2709 0.084 Uiso 1 1 calc GR . . . .
H13K H 0.6745 0.6282 0.2532 0.084 Uiso 1 1 calc GR . . . .
H13L H 0.6743 0.5558 0.2451 0.084 Uiso 1 1 calc GR . . . .
C2C C 0.49708(18) 0.49751(18) 0.26653(9) 0.0149(7) Uani 1 1 d . . . . .
C17C C 0.3931(2) 0.5984(2) 0.31085(10) 0.0186(8) Uani 1 1 d . . . . .
C39C C 0.3622(2) 0.3799(3) 0.17978(13) 0.0302(11) Uani 1 1 d . . . . .
H39C H 0.3270 0.3623 0.1694 0.036 Uiso 1 1 calc R . . . .
C3C C 0.44330(19) 0.53145(19) 0.26819(9) 0.0146(7) Uani 1 1 d . . . . .
C18C C 0.4086(2) 0.6615(2) 0.31202(10) 0.0215(8) Uani 1 1 d . . . . .
C20C C 0.3048(2) 0.6803(2) 0.33221(12) 0.0286(10) Uani 1 1 d . . . . .
H20C H 0.2746 0.7088 0.3398 0.034 Uiso 1 1 calc R . . . .
C38C C 0.3979(2) 0.4225(3) 0.16301(11) 0.0297(10) Uani 1 1 d . . . . .
H38C H 0.3867 0.4345 0.1416 0.036 Uiso 1 1 calc R . . . .
C19C C 0.3628(2) 0.7013(2) 0.32266(12) 0.0276(10) Uani 1 1 d . . . . .
H19C H 0.3713 0.7444 0.3235 0.033 Uiso 1 1 calc R . . . .
C32C C 0.5696(2) 0.6281(2) 0.18903(12) 0.0274(9) Uani 1 1 d . . . . .
H32C H 0.5552 0.6695 0.1900 0.033 Uiso 1 1 calc R . . . .
C27C C 0.3152(3) 0.4820(2) 0.35513(12) 0.0297(10) Uani 1 1 d . . . . .
H27J H 0.3543 0.4893 0.3666 0.045 Uiso 1 1 calc GR . . . .
H27K H 0.3063 0.4376 0.3548 0.045 Uiso 1 1 calc GR . . . .
H27L H 0.2818 0.5039 0.3664 0.045 Uiso 1 1 calc GR . . . .
C29C C 0.5837(2) 0.4034(2) 0.23944(10) 0.0240(9) Uani 1 1 d . . . . .
H29J H 0.5994 0.3856 0.2191 0.036 Uiso 1 1 calc GR . . . .
H29K H 0.5636 0.3709 0.2523 0.036 Uiso 1 1 calc GR . . . .
H29L H 0.6181 0.4210 0.2519 0.036 Uiso 1 1 calc GR . . . .
C35C C 0.6109(2) 0.5058(2) 0.18473(10) 0.0212(8) Uani 1 1 d . . . . .
H35C H 0.6249 0.4643 0.1831 0.025 Uiso 1 1 calc R . . . .
C28C C 0.2627(3) 0.4919(3) 0.30057(15) 0.0344(11) Uani 1 1 d . . . . .
H28J H 0.2273 0.5130 0.3105 0.052 Uiso 1 1 calc GR . . . .
H28K H 0.2554 0.4471 0.3007 0.052 Uiso 1 1 calc GR . . . .
H28L H 0.2678 0.5061 0.2781 0.052 Uiso 1 1 calc GR . . . .
C36C C 0.46385(19) 0.42927(19) 0.20963(9) 0.0153(7) Uani 1 1 d . . . . .
C5C C 0.58292(19) 0.4748(2) 0.30700(10) 0.0220(8) Uani 1 1 d . . . . .
C1C C 0.4888(2) 0.5369(2) 0.31694(10) 0.0184(8) Uani 1 1 d . . . . .
C15C C 0.5028(3) 0.3814(3) 0.35964(11) 0.0406(12) Uani 1 1 d . . . . .
H15J H 0.4611 0.3640 0.3617 0.061 Uiso 1 1 calc GR . . . .
H15K H 0.5021 0.4250 0.3662 0.061 Uiso 1 1 calc GR . . . .
H15L H 0.5313 0.3585 0.3737 0.061 Uiso 1 1 calc GR . . . .
C23C C 0.4708(2) 0.6863(2) 0.29976(11) 0.0266(9) Uani 1 1 d . . . . .
H23C H 0.5001 0.6507 0.2979 0.032 Uiso 1 1 calc R . . . .
C6C C 0.6364(2) 0.5106(3) 0.30271(11) 0.0312(10) Uani 1 1 d . . . . .
C33C C 0.6164(2) 0.6121(2) 0.16753(11) 0.0273(10) Uani 1 1 d . . . . .
H33C H 0.6347 0.6430 0.1542 0.033 Uiso 1 1 calc R . . . .
C9C C 0.6406(3) 0.3904(3) 0.32715(13) 0.0466(15) Uani 1 1 d . . . . .
H9C H 0.6430 0.3495 0.3356 0.056 Uiso 1 1 calc R . . . .
C24C C 0.4982(3) 0.7327(3) 0.32369(14) 0.0398(13) Uani 1 1 d . . . . .
H24J H 0.4704 0.7683 0.3257 0.060 Uiso 1 1 calc GR . . . .
H24K H 0.5386 0.7466 0.3157 0.060 Uiso 1 1 calc GR . . . .
H24L H 0.5032 0.7130 0.3450 0.060 Uiso 1 1 calc GR . . . .
C7C C 0.6931(3) 0.4825(4) 0.31114(15) 0.0499(17) Uani 1 1 d . . . . .
H7C H 0.7309 0.5045 0.3085 0.060 Uiso 1 1 calc R . . . .
C34C C 0.6366(2) 0.5523(3) 0.16529(11) 0.0296(10) Uani 1 1 d . . . . .
H34C H 0.6685 0.5423 0.1503 0.036 Uiso 1 1 calc R . . . .
C11C C 0.6345(2) 0.5757(3) 0.28946(11) 0.0380(13) Uani 1 1 d . . . . .
H11C H 0.5921 0.5829 0.2804 0.046 Uiso 1 1 calc R . . . .
C8C C 0.6933(3) 0.4233(4) 0.32317(17) 0.062(2) Uani 1 1 d . . . . .
H8C H 0.7317 0.4048 0.3289 0.075 Uiso 1 1 calc R . . . .
C25C C 0.4644(3) 0.7154(3) 0.26645(13) 0.0385(12) Uani 1 1 d . . . . .
H25J H 0.4477 0.6848 0.2511 0.058 Uiso 1 1 calc GR . . . .
H25K H 0.5050 0.7294 0.2588 0.058 Uiso 1 1 calc GR . . . .
H25L H 0.4362 0.7508 0.2678 0.058 Uiso 1 1 calc GR . . . .
C4C C 0.5008(2) 0.5528(3) 0.35120(11) 0.0307(10) Uani 1 1 d . . . . .
H4CA H 0.5070 0.5975 0.3531 0.046 Uiso 1 1 calc GR . . . .
H4CB H 0.5379 0.5311 0.3587 0.046 Uiso 1 1 calc GR . . . .
H4CC H 0.4653 0.5404 0.3646 0.046 Uiso 1 1 calc GR . . . .
C14C C 0.5241(3) 0.3765(2) 0.32453(11) 0.0310(10) Uani 1 1 d . . . . .
H14C H 0.4908 0.3940 0.3104 0.037 Uiso 1 1 calc R . . . .
C16C C 0.5320(4) 0.3084(3) 0.31556(14) 0.0492(15) Uani 1 1 d . . . . .
H16J H 0.5584 0.2881 0.3318 0.074 Uiso 1 1 calc GR . . . .
H16K H 0.5512 0.3052 0.2940 0.074 Uiso 1 1 calc GR . . . .
H16L H 0.4914 0.2882 0.3152 0.074 Uiso 1 1 calc GR . . . .
C10C C 0.5826(2) 0.4149(2) 0.31919(10) 0.0264(9) Uani 1 1 d . . . . .
C12C C 0.6456(4) 0.6244(3) 0.31683(16) 0.0561(17) Uani 1 1 d . . . . .
H12J H 0.6898 0.6260 0.3221 0.084 Uiso 1 1 calc GR . . . .
H12K H 0.6223 0.6126 0.3363 0.084 Uiso 1 1 calc GR . . . .
H12L H 0.6318 0.6651 0.3093 0.084 Uiso 1 1 calc GR . . . .
S4 S 0.62087(4) 0.90822(5) 0.61293(2) 0.01776(19) Uani 1 1 d . . . . .
F12 F 0.55737(16) 0.81777(18) 0.63891(10) 0.0469(8) Uani 1 1 d . . . . .
F11 F 0.65549(18) 0.80260(16) 0.63854(11) 0.0506(10) Uani 1 1 d . . . . .
F10 F 0.6161(2) 0.8664(2) 0.67248(8) 0.0566(11) Uani 1 1 d . . . . .
O10 O 0.57084(16) 0.94881(17) 0.62030(9) 0.0290(7) Uani 1 1 d . . . . .
O11 O 0.68171(15) 0.93225(16) 0.61996(9) 0.0266(7) Uani 1 1 d . . . . .
O12 O 0.61524(16) 0.87778(19) 0.58182(8) 0.0280(7) Uani 1 1 d . . . . .
C45 C 0.6117(3) 0.8462(3) 0.64157(14) 0.0373(12) Uani 1 1 d . . . . .
S7A S 0.55115(5) 0.40918(6) 0.56806(3) 0.0209(2) Uani 0.8985(18) 1 d D . P A 1
F21A F 0.44955(19) 0.4625(2) 0.54691(11) 0.0462(9) Uani 0.8985(18) 1 d D . P A
1
F20A F 0.5308(3) 0.4781(2) 0.51724(11) 0.0662(13) Uani 0.8985(18) 1 d D . P A 1
F19A F 0.4847(2) 0.3905(2) 0.51556(8) 0.0531(10) Uani 0.8985(18) 1 d D . P A 1
O20A O 0.50955(17) 0.36976(18) 0.58614(8) 0.0230(8) Uani 0.8985(18) 1 d D . P A
1
O21A O 0.60011(18) 0.3785(2) 0.55118(10) 0.0322(8) Uani 0.8985(18) 1 d D . P A
1
F20B F 0.5512(15) 0.472(3) 0.5826(9) 0.0350(11) Uani 0.1015(18) 1 d D . P A 2
C48A C 0.5017(3) 0.4368(3) 0.53544(13) 0.0383(12) Uani 0.8985(18) 1 d D . P A 1
S6A S 0.56208(6) 0.64259(6) 0.43801(3) 0.0243(2) Uani 0.8985(18) 1 d D . P A 1
F17A F 0.5782(2) 0.5372(2) 0.46788(8) 0.0496(10) Uani 0.8985(18) 1 d D . P A 1
F16A F 0.5751(5) 0.52913(19) 0.4160(2) 0.0358(14) Uani 0.8985(18) 1 d D . P A 1
F18A F 0.49047(19) 0.5434(2) 0.44247(14) 0.0588(11) Uani 0.8985(18) 1 d D . P A
1
O16A O 0.53461(19) 0.6564(2) 0.40707(9) 0.0280(8) Uani 0.8985(18) 1 d D . P A 1
O17A O 0.62775(16) 0.64884(16) 0.43944(9) 0.0253(7) Uani 0.8985(18) 1 d D . P A
1
O18A O 0.53024(19) 0.6674(2) 0.46576(9) 0.0352(9) Uani 0.8985(18) 1 d D . P A 1
C47A C 0.5503(2) 0.5602(2) 0.44123(12) 0.0271(10) Uani 0.8985(18) 1 d D . P A 1
S5 S 0.34235(5) 0.86195(5) 0.36346(2) 0.0208(2) Uani 1 1 d . . . . .
F15 F 0.43836(19) 0.80724(17) 0.39016(9) 0.0478(9) Uani 1 1 d . . . . .
F14 F 0.3851(2) 0.8647(2) 0.42338(8) 0.0539(11) Uani 1 1 d . . . . .
F13 F 0.44497(18) 0.90698(19) 0.38728(10) 0.0494(9) Uani 1 1 d . . . . .
O13 O 0.31411(18) 0.92100(17) 0.36962(9) 0.0304(7) Uani 1 1 d . . . . .
O14 O 0.3063(2) 0.80895(17) 0.37219(9) 0.0370(9) Uani 1 1 d . . . . .
O15 O 0.3743(2) 0.85792(16) 0.33236(8) 0.0289(7) Uani 1 1 d . . . . .
C46 C 0.4071(3) 0.8610(2) 0.39276(11) 0.0284(10) Uani 1 1 d . . . . .
S3 S 0.39224(5) 0.69783(5) 0.68978(3) 0.0257(2) Uani 1 1 d . . . . .
F9 F 0.28027(16) 0.68777(19) 0.66629(8) 0.0410(8) Uani 1 1 d . . . . .
F8 F 0.2841(2) 0.6839(2) 0.71819(9) 0.0614(11) Uani 1 1 d . . . . .
F7 F 0.29568(18) 0.7716(2) 0.69264(13) 0.0655(12) Uani 1 1 d . . . . .
O7 O 0.4150(2) 0.72938(19) 0.71827(9) 0.0381(8) Uani 1 1 d . . . . .
O8 O 0.3953(2) 0.63180(17) 0.69139(10) 0.0387(8) Uani 1 1 d . . . . .
O9 O 0.40738(17) 0.72641(17) 0.65908(8) 0.0304(7) Uani 1 1 d . . . . .
C44 C 0.3088(3) 0.7116(3) 0.69225(13) 0.0360(10) Uani 1 1 d . . . . .
S1 S 0.60617(5) 0.08263(5) 0.38910(2) 0.0212(2) Uani 1 1 d . . . . .
F3 F 0.6026(2) 0.1154(2) 0.32777(7) 0.0581(12) Uani 1 1 d . . . . .
F1 F 0.54318(17) 0.16835(19) 0.35899(9) 0.0483(9) Uani 1 1 d . . . . .
F2 F 0.64219(18) 0.18466(19) 0.35928(9) 0.0486(9) Uani 1 1 d . . . . .
O3 O 0.60111(16) 0.11918(18) 0.41872(8) 0.0275(7) Uani 1 1 d . . . . .
O1 O 0.66736(16) 0.05821(18) 0.38317(9) 0.0293(7) Uani 1 1 d . . . . .
O2 O 0.55632(16) 0.04055(19) 0.38346(9) 0.0342(8) Uani 1 1 d . . . . .
C42 C 0.5973(2) 0.1409(3) 0.35767(12) 0.0315(10) Uani 1 1 d . . . . .
S2 S 0.33719(5) 0.13865(5) 0.63914(2) 0.01898(19) Uani 1 1 d . . . . .
F4 F 0.42061(19) 0.21088(17) 0.61244(9) 0.0490(9) Uani 1 1 d . . . . .
F6 F 0.3721(2) 0.1514(2) 0.57824(8) 0.0595(11) Uani 1 1 d . . . . .
F5 F 0.44200(19) 0.1139(2) 0.61008(11) 0.0550(10) Uani 1 1 d . . . . .
O4 O 0.29225(16) 0.18682(17) 0.63393(10) 0.0306(7) Uani 1 1 d . . . . .
O6 O 0.31691(18) 0.07749(16) 0.63087(9) 0.0311(8) Uani 1 1 d . . . . .
O5 O 0.3707(2) 0.14327(17) 0.66945(8) 0.0298(8) Uani 1 1 d . . . . .
C43 C 0.3967(3) 0.1543(3) 0.60827(13) 0.0359(12) Uani 1 1 d . . . . .
S8A S 0.34459(6) 0.30927(6) 0.32102(3) 0.0231(3) Uani 0.840(3) 1 d D . P B 1
F23A F 0.3569(3) 0.2375(2) 0.26983(9) 0.0586(12) Uani 0.840(3) 1 d D . P B 1
F24A F 0.2839(2) 0.2094(2) 0.30320(12) 0.0537(11) Uani 0.840(3) 1 d D . P B 1
F22A F 0.2711(3) 0.2896(3) 0.27133(12) 0.0685(16) Uani 0.840(3) 1 d D . P B 1
O22A O 0.2901(2) 0.3312(2) 0.33812(11) 0.0304(10) Uani 0.840(3) 1 d D . P B 1
O24A O 0.38258(18) 0.2680(2) 0.33991(11) 0.0218(9) Uani 0.840(3) 1 d D . P B 1
O23A O 0.3773(2) 0.3552(2) 0.30190(10) 0.0319(10) Uani 0.840(3) 1 d D . P B 1
C49A C 0.3109(3) 0.2580(3) 0.29007(15) 0.0427(16) Uani 0.840(3) 1 d D . P B 1
O26 O 0.5305(3) 0.0706(3) 0.50054(14) 0.0685(14) Uani 1 1 d D U . . .
O25 O 0.6766(3) 0.2855(3) 0.25347(18) 0.0844(18) Uani 1 1 d D U . . .
C55 C 0.4838(3) 0.0613(3) 0.52526(17) 0.0585(16) Uani 1 1 d D U . . .
H55A H 0.4748 0.1015 0.5359 0.070 Uiso 1 1 calc R . . . .
H55B H 0.5004 0.0331 0.5421 0.070 Uiso 1 1 calc R . . . .
C54 C 0.4249(4) 0.0349(4) 0.5121(2) 0.070(2) Uani 1 1 d D U . . .
H54A H 0.3968 0.0254 0.5301 0.105 Uiso 1 1 calc GR . . . .
H54B H 0.4340 -0.0030 0.4999 0.105 Uiso 1 1 calc GR . . . .
H54C H 0.4054 0.0651 0.4975 0.105 Uiso 1 1 calc GR . . . .
C53 C 0.7160(4) 0.1794(5) 0.2608(2) 0.080(3) Uani 1 1 d D U . . .
H53A H 0.7239 0.1485 0.2778 0.119 Uiso 1 1 calc GR . . . .
H53B H 0.7548 0.1893 0.2496 0.119 Uiso 1 1 calc GR . . . .
H53C H 0.6862 0.1628 0.2451 0.119 Uiso 1 1 calc GR . . . .
C57 C 0.5901(7) -0.0233(5) 0.5010(2) 0.101(4) Uani 1 1 d D U . . .
H57A H 0.5649 -0.0438 0.5176 0.151 Uiso 1 1 calc GR . . . .
H57B H 0.6233 0.0003 0.5115 0.151 Uiso 1 1 calc GR . . . .
H57C H 0.6083 -0.0544 0.4865 0.151 Uiso 1 1 calc GR . . . .
C50 C 0.7693(5) 0.3454(7) 0.2510(2) 0.098(4) Uani 1 1 d D U . . .
H50A H 0.7836 0.3248 0.2709 0.147 Uiso 1 1 calc GR . . . .
H50B H 0.7488 0.3844 0.2567 0.147 Uiso 1 1 calc GR . . . .
H50C H 0.8047 0.3540 0.2368 0.147 Uiso 1 1 calc GR . . . .
C52 C 0.6898(4) 0.2380(4) 0.2763(2) 0.075(2) Uani 1 1 d D U . . .
H52A H 0.6513 0.2273 0.2881 0.090 Uiso 1 1 calc R . . . .
H52B H 0.7198 0.2539 0.2925 0.090 Uiso 1 1 calc R . . . .
C56 C 0.5505(4) 0.0196(4) 0.48157(18) 0.0610(17) Uani 1 1 d D U . . .
H56A H 0.5741 0.0348 0.4625 0.073 Uiso 1 1 calc R . . . .
H56B H 0.5139 -0.0032 0.4734 0.073 Uiso 1 1 calc R . . . .
C51 C 0.7266(4) 0.3063(5) 0.2343(3) 0.099(3) Uani 1 1 d D U . . .
H51A H 0.7099 0.3290 0.2153 0.119 Uiso 1 1 calc R . . . .
H51B H 0.7492 0.2698 0.2259 0.119 Uiso 1 1 calc R . . . .
S8B S 0.3898(3) 0.3053(3) 0.31017(16) 0.0231(3) Uani 0.160(3) 1 d D . P B 2
S7B S 0.5455(5) 0.3700(5) 0.5562(2) 0.0209(2) Uani 0.1015(18) 1 d D . P A 2
S6B S 0.5605(5) 0.5939(5) 0.4298(2) 0.0243(2) Uani 0.1015(18) 1 d D . P A 2
O22B O 0.4133(17) 0.2701(15) 0.2821(6) 0.0586(12) Uani 0.160(3) 1 d D . P B 2
O20B O 0.5222(18) 0.3267(19) 0.5327(8) 0.0531(10) Uani 0.1015(18) 1 d D . P A 2
F19B F 0.4720(13) 0.4769(19) 0.5537(9) 0.0462(9) Uani 0.1015(18) 1 d D . P A 2
F17B F 0.533(2) 0.5256(16) 0.4755(8) 0.0496(10) Uani 0.1015(18) 1 d D . P A 2
O18B O 0.581(6) 0.539(3) 0.413(3) 0.0358(14) Uani 0.1015(18) 1 d D . P A 2
C49B C 0.3069(9) 0.2892(12) 0.3015(5) 0.0427(16) Uani 0.160(3) 1 d D . P B 2
F18B F 0.4955(14) 0.6088(14) 0.4843(6) 0.0352(9) Uani 0.1015(18) 1 d D . P A 2
F21B F 0.5603(18) 0.477(2) 0.5317(9) 0.0662(13) Uani 0.1015(18) 1 d D . P A 2
F23B F 0.2944(14) 0.2305(11) 0.3102(7) 0.0537(11) Uani 0.160(3) 1 d D . P B 2
F16B F 0.4508(15) 0.5355(18) 0.4534(12) 0.0588(11) Uani 0.1015(18) 1 d D . P A
2
F24B F 0.2814(15) 0.3260(16) 0.2787(7) 0.0685(16) Uani 0.160(3) 1 d D . P B 2
O17B O 0.6125(12) 0.6186(15) 0.4483(8) 0.0253(7) Uani 0.1015(18) 1 d D . P A 2
O24B O 0.4029(12) 0.2708(15) 0.3403(6) 0.0218(9) Uani 0.160(3) 1 d D . P B 2
F22B F 0.2800(11) 0.3103(10) 0.3289(5) 0.0304(10) Uani 0.160(3) 1 d D . P B 2
C47B C 0.5025(12) 0.5684(13) 0.4592(6) 0.0271(10) Uani 0.1015(18) 1 d D . P A 2
O23B O 0.3819(16) 0.3715(9) 0.3112(7) 0.0319(10) Uani 0.160(3) 1 d D . P B 2
O21B O 0.6184(15) 0.3495(19) 0.5589(8) 0.0322(8) Uani 0.1015(18) 1 d D . P A 2
O19B O 0.5249(15) 0.354(2) 0.5886(6) 0.0230(8) Uani 0.1015(18) 1 d D . P A 2
O16B O 0.5217(17) 0.6392(15) 0.4150(9) 0.0280(8) Uani 0.1015(18) 1 d D . P A 2
C48B C 0.5264(14) 0.4514(11) 0.5549(7) 0.0383(12) Uani 0.1015(18) 1 d D . P A 2
O19A O 0.56938(19) 0.4658(3) 0.58463(13) 0.0350(11) Uani 0.8985(18) 1 d D . P A
1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1D C3D 1.688(4) . ?
P1D C29D 1.773(4) . ?
P1D C36D 1.769(5) . ?
P1D C30D 1.788(4) . ?
P1D C2D 1.796(4) . ?
N1D C1D 1.322(5) . ?
N1D C5D 1.470(5) . ?
N1D C2D 1.410(5) . ?
N2D C1D 1.348(5) . ?
N2D C3D 1.366(5) . ?
N2D C17D 1.464(5) . ?
C1D C4D 1.483(5) . ?
C21D H21D 0.9500 . ?
C21D C20D 1.390(6) . ?
C21D C22D 1.391(6) . ?
C10D C5D 1.404(6) . ?
C10D C9D 1.402(6) . ?
C10D C14D 1.512(7) . ?
C31D H31D 0.9500 . ?
C31D C32D 1.381(6) . ?
C31D C30D 1.393(6) . ?
C37D H37D 0.9500 . ?
C37D C36D 1.393(6) . ?
C37D C38D 1.375(7) . ?
C34D H34D 0.9500 . ?
C34D C35D 1.395(6) . ?
C34D C33D 1.384(7) . ?
C41D H41D 0.9500 . ?
C41D C40D 1.396(7) . ?
C41D C36D 1.409(6) . ?
C29D H29A 0.9800 . ?
C29D H29B 0.9800 . ?
C29D H29C 0.9800 . ?
C5D C6D 1.382(6) . ?
C18D C17D 1.389(6) . ?
C18D C23D 1.521(6) . ?
C18D C19D 1.406(6) . ?
C3D C2D 1.376(5) . ?
C20D H20D 0.9500 . ?
C20D C19D 1.381(7) . ?
C17D C22D 1.394(6) . ?
C39D H39D 0.9500 . ?
C39D C40D 1.382(8) . ?
C39D C38D 1.400(7) . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
C40D H40D 0.9500 . ?
C26D H26D 1.0000 . ?
C26D C27D 1.528(7) . ?
C26D C22D 1.516(5) . ?
C26D C28D 1.523(6) . ?
C27D H27A 0.9800 . ?
C27D H27B 0.9800 . ?
C27D H27C 0.9800 . ?
C23D H23D 1.0000 . ?
C23D C24D 1.537(6) . ?
C23D C25D 1.545(6) . ?
C32D H32D 0.9500 . ?
C32D C33D 1.390(7) . ?
C6D C7D 1.416(7) . ?
C6D C11D 1.498(8) . ?
C30D C35D 1.392(5) . ?
C35D H35D 0.9500 . ?
C33D H33D 0.9500 . ?
C19D H19D 0.9500 . ?
C7D H7D 0.9500 . ?
C7D C8D 1.369(9) . ?
C9D H9D 0.9500 . ?
C9D C8D 1.376(8) . ?
C38D H38D 0.9500 . ?
C24D H24A 0.9800 . ?
C24D H24B 0.9800 . ?
C24D H24C 0.9800 . ?
C11D H11D 1.0000 . ?
C11D C12D 1.537(8) . ?
C11D C13D 1.547(7) . ?
C14D H14D 1.0000 . ?
C14D C16D 1.527(6) . ?
C14D C15D 1.527(6) . ?
C16D H16A 0.9800 . ?
C16D H16B 0.9800 . ?
C16D H16C 0.9800 . ?
C28D H28A 0.9800 . ?
C28D H28B 0.9800 . ?
C28D H28C 0.9800 . ?
C8D H8D 0.9500 . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12C 0.9800 . ?
C25D H25A 0.9800 . ?
C25D H25B 0.9800 . ?
C25D H25C 0.9800 . ?
C13D H13A 0.9800 . ?
C13D H13B 0.9800 . ?
C13D H13C 0.9800 . ?
C15D H15A 0.9800 . ?
C15D H15B 0.9800 . ?
C15D H15C 0.9800 . ?
Cl1B C3B 1.693(4) . ?
P1B C30B 1.778(4) . ?
P1B C36B 1.762(4) . ?
P1B C29B 1.798(4) . ?
P1B C2B 1.796(4) . ?
N1B C5B 1.462(5) . ?
N1B C1B 1.332(5) . ?
N1B C2B 1.420(5) . ?
N2B C3B 1.368(5) . ?
N2B C1B 1.347(5) . ?
N2B C17B 1.453(4) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C24B C23B 1.560(8) . ?
C5B C6B 1.413(6) . ?
C5B C10B 1.377(6) . ?
C3B C2B 1.370(5) . ?
C30B C35B 1.399(6) . ?
C30B C31B 1.396(6) . ?
C39B H39B 0.9500 . ?
C39B C38B 1.388(8) . ?
C39B C40B 1.393(8) . ?
C7B H7B 0.9500 . ?
C7B C6B 1.399(6) . ?
C7B C8B 1.401(7) . ?
C20B H20B 0.9500 . ?
C20B C19B 1.394(6) . ?
C20B C21B 1.382(6) . ?
C18B C19B 1.409(5) . ?
C18B C17B 1.394(6) . ?
C18B C23B 1.515(6) . ?
C26B H26B 1.0000 . ?
C26B C27B 1.515(6) . ?
C26B C22B 1.524(6) . ?
C26B C28B 1.546(7) . ?
C35B H35B 0.9500 . ?
C35B C34B 1.378(6) . ?
C41B H41B 0.9500 . ?
C41B C36B 1.409(6) . ?
C41B C40B 1.385(7) . ?
C19B H19B 0.9500 . ?
C38B H38B 0.9500 . ?
C38B C37B 1.384(7) . ?
C36B C37B 1.411(6) . ?
C37B H37B 0.9500 . ?
C1B C4B 1.499(5) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C6B C11B 1.513(6) . ?
C40B H40B 0.9500 . ?
C8B H8B 0.9500 . ?
C8B C9B 1.354(8) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.404(6) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C34B H34B 0.9500 . ?
C34B C33B 1.403(7) . ?
C22B C17B 1.393(6) . ?
C22B C21B 1.397(6) . ?
C14B H14B 1.0000 . ?
C14B C10B 1.517(6) . ?
C14B C16B 1.520(6) . ?
C14B C15B 1.550(6) . ?
C32B H32B 0.9500 . ?
C32B C31B 1.381(7) . ?
C32B C33B 1.389(8) . ?
C11B H11B 1.0000 . ?
C11B C13B 1.544(6) . ?
C11B C12B 1.545(6) . ?
C31B H31B 0.9500 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C23B H23B 1.0000 . ?
C23B C25B 1.503(8) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C33B H33B 0.9500 . ?
C21B H21B 0.9500 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
Cl1A C3A 1.681(4) . ?
P1A C29A 1.792(5) . ?
P1A C36A 1.782(4) . ?
P1A C2A 1.802(4) . ?
P1A C30A 1.779(5) . ?
N2A C17A 1.451(5) . ?
N2A C3A 1.384(5) . ?
N2A C1A 1.328(6) . ?
N1A C2A 1.400(5) . ?
N1A C1A 1.329(5) . ?
N1A C5A 1.457(5) . ?
C17A C22A 1.402(6) . ?
C17A C18A 1.403(6) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.389(6) . ?
C20A C19A 1.395(6) . ?
C29A H29G 0.9800 . ?
C29A H29H 0.9800 . ?
C29A H29I 0.9800 . ?
C22A C26A 1.516(6) . ?
C22A C21A 1.406(6) . ?
C35A H35A 0.9500 . ?
C35A C34A 1.396(6) . ?
C35A C30A 1.408(6) . ?
C26A H26A 1.0000 . ?
C26A C28A 1.518(7) . ?
C26A C27A 1.535(7) . ?
C21A H21A 0.9500 . ?
C3A C2A 1.369(6) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.424(8) . ?
C8A C9A 1.352(9) . ?
C37A H37A 0.9500 . ?
C37A C36A 1.403(6) . ?
C37A C38A 1.393(6) . ?
C18A C19A 1.380(6) . ?
C18A C23A 1.535(6) . ?
C34A H34A 0.9500 . ?
C34A C33A 1.362(8) . ?
C19A H19A 0.9500 . ?
C33A H33A 0.9500 . ?
C33A C32A 1.387(8) . ?
C10A C5A 1.385(7) . ?
C10A C9A 1.401(7) . ?
C10A C11A 1.527(7) . ?
C36A C41A 1.387(6) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.377(8) . ?
C1A C4A 1.472(5) . ?
C5A C6A 1.417(6) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.407(7) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.380(7) . ?
C40A C39A 1.379(8) . ?
C41A H41A 0.9500 . ?
C30A C31A 1.399(6) . ?
C9A H9A 0.9500 . ?
C23A H23A 1.0000 . ?
C23A C24A 1.524(8) . ?
C23A C25A 1.542(8) . ?
C6A C14A 1.493(7) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.374(7) . ?
C39A H39A 0.9500 . ?
C13A H13G 0.9800 . ?
C13A H13H 0.9800 . ?
C13A H13I 0.9800 . ?
C13A C11A 1.536(6) . ?
C14A H14A 1.0000 . ?
C14A C16A 1.519(7) . ?
C14A C15A 1.550(6) . ?
C32A H32A 0.9500 . ?
C28A H28G 0.9800 . ?
C28A H28H 0.9800 . ?
C28A H28I 0.9800 . ?
C27A H27G 0.9800 . ?
C27A H27H 0.9800 . ?
C27A H27I 0.9800 . ?
C24A H24G 0.9800 . ?
C24A H24H 0.9800 . ?
C24A H24I 0.9800 . ?
C12A H12G 0.9800 . ?
C12A H12H 0.9800 . ?
C12A H12I 0.9800 . ?
C12A C11A 1.530(6) . ?
C16A H16G 0.9800 . ?
C16A H16H 0.9800 . ?
C16A H16I 0.9800 . ?
C11A H11A 1.0000 . ?
C15A H15G 0.9800 . ?
C15A H15H 0.9800 . ?
C15A H15I 0.9800 . ?
C25A H25G 0.9800 . ?
C25A H25H 0.9800 . ?
C25A H25I 0.9800 . ?
Cl1C C3C 1.672(4) . ?
P1C C30C 1.779(4) . ?
P1C C2C 1.799(4) . ?
P1C C29C 1.789(5) . ?
P1C C36C 1.794(4) . ?
N2C C17C 1.447(5) . ?
N2C C3C 1.391(5) . ?
N2C C1C 1.339(6) . ?
N1C C2C 1.403(5) . ?
N1C C5C 1.448(5) . ?
N1C C1C 1.342(5) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.406(6) . ?
C21C C20C 1.385(6) . ?
C37C H37C 0.9500 . ?
C37C C38C 1.398(6) . ?
C37C C36C 1.398(6) . ?
C31C H31C 0.9500 . ?
C31C C30C 1.388(6) . ?
C31C C32C 1.383(6) . ?
C40C H40C 0.9500 . ?
C40C C41C 1.379(7) . ?
C40C C39C 1.392(7) . ?
C26C H26C 1.0000 . ?
C26C C22C 1.515(6) . ?
C26C C27C 1.548(6) . ?
C26C C28C 1.505(7) . ?
C41C H41C 0.9500 . ?
C41C C36C 1.384(6) . ?
C30C C35C 1.412(5) . ?
C22C C17C 1.398(6) . ?
C13C H13J 0.9800 . ?
C13C H13K 0.9800 . ?
C13C H13L 0.9800 . ?
C13C C11C 1.515(7) . ?
C2C C3C 1.376(6) . ?
C17C C18C 1.406(6) . ?
C39C H39C 0.9500 . ?
C39C C38C 1.385(8) . ?
C18C C19C 1.382(6) . ?
C18C C23C 1.534(6) . ?
C20C H20C 0.9500 . ?
C20C C19C 1.389(7) . ?
C38C H38C 0.9500 . ?
C19C H19C 0.9500 . ?
C32C H32C 0.9500 . ?
C32C C33C 1.386(7) . ?
C27C H27J 0.9800 . ?
C27C H27K 0.9800 . ?
C27C H27L 0.9800 . ?
C29C H29J 0.9800 . ?
C29C H29K 0.9800 . ?
C29C H29L 0.9800 . ?
C35C H35C 0.9500 . ?
C35C C34C 1.398(6) . ?
C28C H28J 0.9800 . ?
C28C H28K 0.9800 . ?
C28C H28L 0.9800 . ?
C5C C6C 1.404(6) . ?
C5C C10C 1.387(7) . ?
C1C C4C 1.470(6) . ?
C15C H15J 0.9800 . ?
C15C H15K 0.9800 . ?
C15C H15L 0.9800 . ?
C15C C14C 1.517(6) . ?
C23C H23C 1.0000 . ?
C23C C24C 1.523(7) . ?
C23C C25C 1.511(7) . ?
C6C C7C 1.410(8) . ?
C6C C11C 1.508(8) . ?
C33C H33C 0.9500 . ?
C33C C34C 1.366(7) . ?
C9C H9C 0.9500 . ?
C9C C8C 1.354(11) . ?
C9C C10C 1.400(7) . ?
C24C H24J 0.9800 . ?
C24C H24K 0.9800 . ?
C24C H24L 0.9800 . ?
C7C H7C 0.9500 . ?
C7C C8C 1.372(12) . ?
C34C H34C 0.9500 . ?
C11C H11C 1.0000 . ?
C11C C12C 1.558(8) . ?
C8C H8C 0.9500 . ?
C25C H25J 0.9800 . ?
C25C H25K 0.9800 . ?
C25C H25L 0.9800 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C14C H14C 1.0000 . ?
C14C C16C 1.526(7) . ?
C14C C10C 1.528(7) . ?
C16C H16J 0.9800 . ?
C16C H16K 0.9800 . ?
C16C H16L 0.9800 . ?
C12C H12J 0.9800 . ?
C12C H12K 0.9800 . ?
C12C H12L 0.9800 . ?
S4 O10 1.425(3) . ?
S4 O11 1.443(3) . ?
S4 O12 1.441(3) . ?
S4 C45 1.794(6) . ?
F12 C45 1.329(6) . ?
F11 C45 1.342(7) . ?
F10 C45 1.345(7) . ?
S7A O20A 1.444(4) . ?
S7A O21A 1.428(4) . ?
S7A C48A 1.814(6) . ?
S7A O19A 1.455(6) . ?
F21A C48A 1.342(7) . ?
F20A C48A 1.322(6) . ?
F19A C48A 1.344(7) . ?
F20B C48B 1.34(2) . ?
S6A O16A 1.433(4) . ?
S6A O17A 1.427(4) . ?
S6A O18A 1.435(4) . ?
S6A C47A 1.803(5) . ?
F17A C47A 1.344(6) . ?
F16A C47A 1.347(7) . ?
F18A C47A 1.345(6) . ?
S5 O13 1.438(3) . ?
S5 O14 1.431(3) . ?
S5 O15 1.453(3) . ?
S5 C46 1.845(5) . ?
F15 C46 1.349(6) . ?
F14 C46 1.345(6) . ?
F13 C46 1.307(7) . ?
S3 O7 1.440(4) . ?
S3 O8 1.430(4) . ?
S3 O9 1.441(3) . ?
S3 C44 1.831(6) . ?
F9 C44 1.334(6) . ?
F8 C44 1.333(6) . ?
F7 C44 1.328(7) . ?
S1 O3 1.454(3) . ?
S1 O1 1.445(4) . ?
S1 O2 1.429(3) . ?
S1 C42 1.812(5) . ?
F3 C42 1.350(6) . ?
F1 C42 1.313(6) . ?
F2 C42 1.358(7) . ?
S2 O4 1.440(3) . ?
S2 O6 1.434(3) . ?
S2 O5 1.443(3) . ?
S2 C43 1.837(5) . ?
F4 C43 1.338(7) . ?
F6 C43 1.344(7) . ?
F5 C43 1.315(7) . ?
S8A O22A 1.451(4) . ?
S8A O24A 1.439(4) . ?
S8A O23A 1.450(5) . ?
S8A C49A 1.836(7) . ?
F23A C49A 1.370(8) . ?
F24A C49A 1.317(9) . ?
F22A C49A 1.343(7) . ?
O26 C55 1.444(8) . ?
O26 C56 1.417(8) . ?
O25 C52 1.419(9) . ?
O25 C51 1.409(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.497(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C52 1.527(12) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C56 1.492(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C51 1.427(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
S8B O22B 1.471(17) . ?
S8B C49B 1.860(19) . ?
S8B O24B 1.471(17) . ?
S8B O23B 1.441(18) . ?
S7B O20B 1.435(19) . ?
S7B O21B 1.64(4) . ?
S7B O19B 1.444(19) . ?
S7B C48B 1.81(2) . ?
S6B O18B 1.44(2) . ?
S6B O17B 1.457(18) . ?
S6B C47B 1.82(2) . ?
S6B O16B 1.424(19) . ?
F19B C48B 1.30(2) . ?
F17B C47B 1.32(2) . ?
C49B F23B 1.344(19) . ?
C49B F24B 1.349(18) . ?
C49B F22B 1.346(19) . ?
F18B C47B 1.36(2) . ?
F21B C48B 1.33(2) . ?
F16B C47B 1.35(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29D P1D C30D 110.6(2) . . ?
C29D P1D C2D 112.42(18) . . ?
C36D P1D C29D 110.2(2) . . ?
C36D P1D C30D 110.66(18) . . ?
C36D P1D C2D 104.95(19) . . ?
C30D P1D C2D 107.85(18) . . ?
C1D N1D C5D 125.5(3) . . ?
C1D N1D C2D 109.3(3) . . ?
C2D N1D C5D 125.2(3) . . ?
C1D N2D C3D 108.2(3) . . ?
C1D N2D C17D 125.5(3) . . ?
C3D N2D C17D 126.0(3) . . ?
N1D C1D N2D 109.0(3) . . ?
N1D C1D C4D 126.6(4) . . ?
N2D C1D C4D 124.4(4) . . ?
C20D C21D H21D 119.9 . . ?
C20D C21D C22D 120.2(4) . . ?
C22D C21D H21D 119.9 . . ?
C5D C10D C14D 124.5(4) . . ?
C9D C10D C5D 115.4(4) . . ?
C9D C10D C14D 120.1(4) . . ?
C32D C31D H31D 120.3 . . ?
C32D C31D C30D 119.4(4) . . ?
C30D C31D H31D 120.3 . . ?
C36D C37D H37D 120.0 . . ?
C38D C37D H37D 120.0 . . ?
C38D C37D C36D 120.0(4) . . ?
C35D C34D H34D 120.0 . . ?
C33D C34D H34D 120.0 . . ?
C33D C34D C35D 119.9(4) . . ?
C40D C41D H41D 120.2 . . ?
C40D C41D C36D 119.5(4) . . ?
C36D C41D H41D 120.2 . . ?
P1D C29D H29A 109.5 . . ?
P1D C29D H29B 109.5 . . ?
P1D C29D H29C 109.5 . . ?
H29A C29D H29B 109.5 . . ?
H29A C29D H29C 109.5 . . ?
H29B C29D H29C 109.5 . . ?
C10D C5D N1D 117.8(4) . . ?
C6D C5D N1D 116.1(4) . . ?
C6D C5D C10D 126.2(4) . . ?
C17D C18D C23D 124.0(4) . . ?
C17D C18D C19D 115.9(4) . . ?
C19D C18D C23D 120.0(4) . . ?
N2D C3D Cl1D 121.0(3) . . ?
N2D C3D C2D 108.7(3) . . ?
C2D C3D Cl1D 130.2(3) . . ?
C21D C20D H20D 119.1 . . ?
C19D C20D C21D 121.8(4) . . ?
C19D C20D H20D 119.1 . . ?
C18D C17D N2D 116.8(4) . . ?
C18D C17D C22D 125.6(4) . . ?
C22D C17D N2D 117.6(4) . . ?
C40D C39D H39D 119.7 . . ?
C40D C39D C38D 120.5(5) . . ?
C38D C39D H39D 119.7 . . ?
C1D C4D H4DA 109.5 . . ?
C1D C4D H4DB 109.5 . . ?
C1D C4D H4DC 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C41D C40D H40D 120.1 . . ?
C39D C40D C41D 119.7(4) . . ?
C39D C40D H40D 120.1 . . ?
C27D C26D H26D 108.1 . . ?
C22D C26D H26D 108.1 . . ?
C22D C26D C27D 110.9(4) . . ?
C22D C26D C28D 111.2(3) . . ?
C28D C26D H26D 108.1 . . ?
C28D C26D C27D 110.2(4) . . ?
C26D C27D H27A 109.5 . . ?
C26D C27D H27B 109.5 . . ?
C26D C27D H27C 109.5 . . ?
H27A C27D H27B 109.5 . . ?
H27A C27D H27C 109.5 . . ?
H27B C27D H27C 109.5 . . ?
C18D C23D H23D 108.0 . . ?
C18D C23D C24D 109.3(4) . . ?
C18D C23D C25D 112.9(4) . . ?
C24D C23D H23D 108.0 . . ?
C24D C23D C25D 110.3(4) . . ?
C25D C23D H23D 108.0 . . ?
C37D C36D P1D 120.8(3) . . ?
C37D C36D C41D 120.0(4) . . ?
C41D C36D P1D 119.1(3) . . ?
C31D C32D H32D 119.7 . . ?
C31D C32D C33D 120.6(4) . . ?
C33D C32D H32D 119.7 . . ?
C5D C6D C7D 114.8(5) . . ?
C5D C6D C11D 124.5(4) . . ?
C7D C6D C11D 120.7(5) . . ?
C31D C30D P1D 118.0(3) . . ?
C35D C30D P1D 121.4(3) . . ?
C35D C30D C31D 120.5(4) . . ?
C34D C35D H35D 120.2 . . ?
C30D C35D C34D 119.5(4) . . ?
C30D C35D H35D 120.2 . . ?
C34D C33D C32D 120.1(4) . . ?
C34D C33D H33D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
N1D C2D P1D 128.3(3) . . ?
C3D C2D P1D 126.7(3) . . ?
C3D C2D N1D 104.7(3) . . ?
C18D C19D H19D 119.9 . . ?
C20D C19D C18D 120.1(4) . . ?
C20D C19D H19D 119.9 . . ?
C6D C7D H7D 119.3 . . ?
C8D C7D C6D 121.4(5) . . ?
C8D C7D H7D 119.3 . . ?
C10D C9D H9D 119.6 . . ?
C8D C9D C10D 120.8(5) . . ?
C8D C9D H9D 119.6 . . ?
C21D C22D C17D 116.3(4) . . ?
C21D C22D C26D 120.5(4) . . ?
C17D C22D C26D 123.2(4) . . ?
C37D C38D C39D 120.2(4) . . ?
C37D C38D H38D 119.9 . . ?
C39D C38D H38D 119.9 . . ?
C23D C24D H24A 109.5 . . ?
C23D C24D H24B 109.5 . . ?
C23D C24D H24C 109.5 . . ?
H24A C24D H24B 109.5 . . ?
H24A C24D H24C 109.5 . . ?
H24B C24D H24C 109.5 . . ?
C6D C11D H11D 107.2 . . ?
C6D C11D C12D 111.8(4) . . ?
C6D C11D C13D 112.9(5) . . ?
C12D C11D H11D 107.2 . . ?
C12D C11D C13D 110.3(5) . . ?
C13D C11D H11D 107.2 . . ?
C10D C14D H14D 108.4 . . ?
C10D C14D C16D 112.9(4) . . ?
C10D C14D C15D 110.1(4) . . ?
C16D C14D H14D 108.4 . . ?
C15D C14D H14D 108.4 . . ?
C15D C14D C16D 108.6(4) . . ?
C14D C16D H16A 109.5 . . ?
C14D C16D H16B 109.5 . . ?
C14D C16D H16C 109.5 . . ?
H16A C16D H16B 109.5 . . ?
H16A C16D H16C 109.5 . . ?
H16B C16D H16C 109.5 . . ?
C26D C28D H28A 109.5 . . ?
C26D C28D H28B 109.5 . . ?
C26D C28D H28C 109.5 . . ?
H28A C28D H28B 109.5 . . ?
H28A C28D H28C 109.5 . . ?
H28B C28D H28C 109.5 . . ?
C7D C8D C9D 121.4(5) . . ?
C7D C8D H8D 119.3 . . ?
C9D C8D H8D 119.3 . . ?
C11D C12D H12A 109.5 . . ?
C11D C12D H12B 109.5 . . ?
C11D C12D H12C 109.5 . . ?
H12A C12D H12B 109.5 . . ?
H12A C12D H12C 109.5 . . ?
H12B C12D H12C 109.5 . . ?
C23D C25D H25A 109.5 . . ?
C23D C25D H25B 109.5 . . ?
C23D C25D H25C 109.5 . . ?
H25A C25D H25B 109.5 . . ?
H25A C25D H25C 109.5 . . ?
H25B C25D H25C 109.5 . . ?
C11D C13D H13A 109.5 . . ?
C11D C13D H13B 109.5 . . ?
C11D C13D H13C 109.5 . . ?
H13A C13D H13B 109.5 . . ?
H13A C13D H13C 109.5 . . ?
H13B C13D H13C 109.5 . . ?
C14D C15D H15A 109.5 . . ?
C14D C15D H15B 109.5 . . ?
C14D C15D H15C 109.5 . . ?
H15A C15D H15B 109.5 . . ?
H15A C15D H15C 109.5 . . ?
H15B C15D H15C 109.5 . . ?
C30B P1B C29B 110.3(2) . . ?
C30B P1B C2B 107.54(19) . . ?
C36B P1B C30B 112.87(19) . . ?
C36B P1B C29B 108.9(2) . . ?
C36B P1B C2B 105.14(18) . . ?
C2B P1B C29B 112.10(18) . . ?
C1B N1B C5B 124.2(3) . . ?
C1B N1B C2B 109.1(3) . . ?
C2B N1B C5B 126.4(3) . . ?
C3B N2B C17B 127.2(3) . . ?
C1B N2B C3B 107.8(3) . . ?
C1B N2B C17B 124.7(3) . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
C6B C5B N1B 116.7(4) . . ?
C10B C5B N1B 118.4(4) . . ?
C10B C5B C6B 124.9(4) . . ?
N2B C3B Cl1B 120.5(3) . . ?
N2B C3B C2B 109.7(3) . . ?
C2B C3B Cl1B 129.8(3) . . ?
C35B C30B P1B 121.0(3) . . ?
C31B C30B P1B 118.9(3) . . ?
C31B C30B C35B 120.0(4) . . ?
C38B C39B H39B 119.6 . . ?
C38B C39B C40B 120.8(5) . . ?
C40B C39B H39B 119.6 . . ?
C6B C7B H7B 120.4 . . ?
C6B C7B C8B 119.3(5) . . ?
C8B C7B H7B 120.4 . . ?
C19B C20B H20B 119.2 . . ?
C21B C20B H20B 119.2 . . ?
C21B C20B C19B 121.6(4) . . ?
C19B C18B C23B 118.6(4) . . ?
C17B C18B C19B 116.5(4) . . ?
C17B C18B C23B 124.9(4) . . ?
C27B C26B H26B 108.5 . . ?
C27B C26B C22B 111.3(4) . . ?
C27B C26B C28B 110.5(4) . . ?
C22B C26B H26B 108.5 . . ?
C22B C26B C28B 109.5(4) . . ?
C28B C26B H26B 108.5 . . ?
C30B C35B H35B 120.0 . . ?
C34B C35B C30B 120.0(4) . . ?
C34B C35B H35B 120.0 . . ?
C36B C41B H41B 120.5 . . ?
C40B C41B H41B 120.5 . . ?
C40B C41B C36B 119.0(4) . . ?
C20B C19B C18B 119.6(4) . . ?
C20B C19B H19B 120.2 . . ?
C18B C19B H19B 120.2 . . ?
C39B C38B H38B 120.2 . . ?
C37B C38B C39B 119.7(4) . . ?
C37B C38B H38B 120.2 . . ?
C41B C36B P1B 120.1(3) . . ?
C41B C36B C37B 120.0(4) . . ?
C37B C36B P1B 119.9(3) . . ?
C38B C37B C36B 119.9(4) . . ?
C38B C37B H37B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
N1B C1B N2B 109.1(3) . . ?
N1B C1B C4B 127.3(4) . . ?
N2B C1B C4B 123.6(4) . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C1B C4B H4BA 109.5 . . ?
C1B C4B H4BB 109.5 . . ?
C1B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C5B C6B C11B 124.7(4) . . ?
C7B C6B C5B 116.5(4) . . ?
C7B C6B C11B 118.7(4) . . ?
C39B C40B H40B 119.7 . . ?
C41B C40B C39B 120.5(5) . . ?
C41B C40B H40B 119.7 . . ?
C7B C8B H8B 119.1 . . ?
C9B C8B C7B 121.8(5) . . ?
C9B C8B H8B 119.1 . . ?
C8B C9B H9B 119.2 . . ?
C8B C9B C10B 121.7(5) . . ?
C10B C9B H9B 119.2 . . ?
P1B C29B H29D 109.5 . . ?
P1B C29B H29E 109.5 . . ?
P1B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C35B C34B H34B 119.9 . . ?
C35B C34B C33B 120.1(4) . . ?
C33B C34B H34B 119.9 . . ?
C17B C22B C26B 122.6(4) . . ?
C17B C22B C21B 116.3(4) . . ?
C21B C22B C26B 121.0(4) . . ?
C10B C14B H14B 107.8 . . ?
C10B C14B C16B 113.6(4) . . ?
C10B C14B C15B 111.6(4) . . ?
C16B C14B H14B 107.8 . . ?
C16B C14B C15B 108.2(4) . . ?
C15B C14B H14B 107.8 . . ?
N1B C2B P1B 127.5(3) . . ?
C3B C2B P1B 127.8(3) . . ?
C3B C2B N1B 104.3(3) . . ?
C5B C10B C9B 115.8(4) . . ?
C5B C10B C14B 123.2(4) . . ?
C9B C10B C14B 121.0(4) . . ?
C31B C32B H32B 119.5 . . ?
C31B C32B C33B 120.9(5) . . ?
C33B C32B H32B 119.5 . . ?
C18B C17B N2B 116.6(3) . . ?
C22B C17B N2B 118.4(4) . . ?
C22B C17B C18B 125.0(4) . . ?
C6B C11B H11B 108.2 . . ?
C6B C11B C13B 113.5(4) . . ?
C6B C11B C12B 109.6(4) . . ?
C13B C11B H11B 108.2 . . ?
C13B C11B C12B 109.0(4) . . ?
C12B C11B H11B 108.2 . . ?
C30B C31B H31B 120.3 . . ?
C32B C31B C30B 119.5(5) . . ?
C32B C31B H31B 120.3 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C24B C23B H23B 107.1 . . ?
C18B C23B C24B 112.4(4) . . ?
C18B C23B H23B 107.1 . . ?
C25B C23B C24B 111.8(5) . . ?
C25B C23B C18B 110.9(5) . . ?
C25B C23B H23B 107.1 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C34B C33B H33B 120.3 . . ?
C32B C33B C34B 119.4(4) . . ?
C32B C33B H33B 120.3 . . ?
C20B C21B C22B 120.7(4) . . ?
C20B C21B H21B 119.7 . . ?
C22B C21B H21B 119.7 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C29A P1A C2A 111.4(2) . . ?
C36A P1A C29A 108.9(2) . . ?
C36A P1A C2A 106.36(18) . . ?
C30A P1A C29A 110.5(2) . . ?
C30A P1A C36A 112.4(2) . . ?
C30A P1A C2A 107.11(19) . . ?
C3A N2A C17A 125.6(3) . . ?
C1A N2A C17A 124.7(3) . . ?
C1A N2A C3A 109.1(3) . . ?
C2A N1A C5A 126.4(3) . . ?
C1A N1A C2A 109.0(3) . . ?
C1A N1A C5A 123.8(3) . . ?
C22A C17A N2A 118.1(4) . . ?
C22A C17A C18A 123.2(4) . . ?
C18A C17A N2A 118.7(4) . . ?
C21A C20A H20A 119.9 . . ?
C21A C20A C19A 120.2(4) . . ?
C19A C20A H20A 119.9 . . ?
P1A C29A H29G 109.5 . . ?
P1A C29A H29H 109.5 . . ?
P1A C29A H29I 109.5 . . ?
H29G C29A H29H 109.5 . . ?
H29G C29A H29I 109.5 . . ?
H29H C29A H29I 109.5 . . ?
C17A C22A C26A 123.1(4) . . ?
C17A C22A C21A 116.7(4) . . ?
C21A C22A C26A 120.2(4) . . ?
C34A C35A H35A 121.1 . . ?
C34A C35A C30A 117.8(5) . . ?
C30A C35A H35A 121.1 . . ?
C22A C26A H26A 107.7 . . ?
C22A C26A C28A 111.6(4) . . ?
C22A C26A C27A 110.9(4) . . ?
C28A C26A H26A 107.7 . . ?
C28A C26A C27A 110.9(4) . . ?
C27A C26A H26A 107.7 . . ?
C20A C21A C22A 121.0(4) . . ?
C20A C21A H21A 119.5 . . ?
C22A C21A H21A 119.5 . . ?
N2A C3A Cl1A 120.5(3) . . ?
C2A C3A Cl1A 132.3(3) . . ?
C2A C3A N2A 107.2(4) . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A H8A 119.7 . . ?
C9A C8A C7A 120.5(4) . . ?
C36A C37A H37A 121.3 . . ?
C38A C37A H37A 121.3 . . ?
C38A C37A C36A 117.4(4) . . ?
C17A C18A C23A 122.2(4) . . ?
C19A C18A C17A 117.8(4) . . ?
C19A C18A C23A 119.9(4) . . ?
C35A C34A H34A 119.6 . . ?
C33A C34A C35A 120.8(5) . . ?
C33A C34A H34A 119.6 . . ?
C20A C19A H19A 119.5 . . ?
C18A C19A C20A 121.0(4) . . ?
C18A C19A H19A 119.5 . . ?
C34A C33A H33A 119.3 . . ?
C34A C33A C32A 121.4(5) . . ?
C32A C33A H33A 119.3 . . ?
C5A C10A C9A 117.2(5) . . ?
C5A C10A C11A 124.2(4) . . ?
C9A C10A C11A 118.4(4) . . ?
C37A C36A P1A 119.7(3) . . ?
C41A C36A P1A 118.6(3) . . ?
C41A C36A C37A 121.7(4) . . ?
N1A C2A P1A 128.5(3) . . ?
C3A C2A P1A 125.4(3) . . ?
C3A C2A N1A 105.9(4) . . ?
C37A C38A H38A 119.5 . . ?
C39A C38A C37A 120.9(5) . . ?
C39A C38A H38A 119.5 . . ?
N2A C1A N1A 108.8(3) . . ?
N2A C1A C4A 123.8(4) . . ?
N1A C1A C4A 127.3(4) . . ?
C10A C5A N1A 118.3(4) . . ?
C10A C5A C6A 124.9(4) . . ?
C6A C5A N1A 116.7(4) . . ?
C8A C7A H7A 119.5 . . ?
C6A C7A C8A 121.0(5) . . ?
C6A C7A H7A 119.5 . . ?
C1A C4A H4AA 109.5 . . ?
C1A C4A H4AB 109.5 . . ?
C1A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C39A C40A C41A 120.0(5) . . ?
C36A C41A H41A 120.4 . . ?
C40A C41A C36A 119.2(4) . . ?
C40A C41A H41A 120.4 . . ?
C35A C30A P1A 118.7(4) . . ?
C31A C30A P1A 120.5(3) . . ?
C31A C30A C35A 120.7(4) . . ?
C8A C9A C10A 121.4(5) . . ?
C8A C9A H9A 119.3 . . ?
C10A C9A H9A 119.3 . . ?
C18A C23A H23A 108.1 . . ?
C18A C23A C25A 110.1(5) . . ?
C24A C23A C18A 112.4(4) . . ?
C24A C23A H23A 108.1 . . ?
C24A C23A C25A 110.0(5) . . ?
C25A C23A H23A 108.1 . . ?
C5A C6A C14A 124.1(4) . . ?
C7A C6A C5A 114.9(5) . . ?
C7A C6A C14A 121.0(4) . . ?
C30A C31A H31A 120.1 . . ?
C32A C31A C30A 119.8(4) . . ?
C32A C31A H31A 120.1 . . ?
C38A C39A C40A 120.7(5) . . ?
C38A C39A H39A 119.6 . . ?
C40A C39A H39A 119.6 . . ?
H13G C13A H13H 109.5 . . ?
H13G C13A H13I 109.5 . . ?
H13H C13A H13I 109.5 . . ?
C11A C13A H13G 109.5 . . ?
C11A C13A H13H 109.5 . . ?
C11A C13A H13I 109.5 . . ?
C6A C14A H14A 107.4 . . ?
C6A C14A C16A 113.4(4) . . ?
C6A C14A C15A 112.4(4) . . ?
C16A C14A H14A 107.4 . . ?
C16A C14A C15A 108.5(4) . . ?
C15A C14A H14A 107.4 . . ?
C33A C32A H32A 120.3 . . ?
C31A C32A C33A 119.5(5) . . ?
C31A C32A H32A 120.3 . . ?
C26A C28A H28G 109.5 . . ?
C26A C28A H28H 109.5 . . ?
C26A C28A H28I 109.5 . . ?
H28G C28A H28H 109.5 . . ?
H28G C28A H28I 109.5 . . ?
H28H C28A H28I 109.5 . . ?
C26A C27A H27G 109.5 . . ?
C26A C27A H27H 109.5 . . ?
C26A C27A H27I 109.5 . . ?
H27G C27A H27H 109.5 . . ?
H27G C27A H27I 109.5 . . ?
H27H C27A H27I 109.5 . . ?
C23A C24A H24G 109.5 . . ?
C23A C24A H24H 109.5 . . ?
C23A C24A H24I 109.5 . . ?
H24G C24A H24H 109.5 . . ?
H24G C24A H24I 109.5 . . ?
H24H C24A H24I 109.5 . . ?
H12G C12A H12H 109.5 . . ?
H12G C12A H12I 109.5 . . ?
H12H C12A H12I 109.5 . . ?
C11A C12A H12G 109.5 . . ?
C11A C12A H12H 109.5 . . ?
C11A C12A H12I 109.5 . . ?
C14A C16A H16G 109.5 . . ?
C14A C16A H16H 109.5 . . ?
C14A C16A H16I 109.5 . . ?
H16G C16A H16H 109.5 . . ?
H16G C16A H16I 109.5 . . ?
H16H C16A H16I 109.5 . . ?
C10A C11A C13A 112.8(4) . . ?
C10A C11A C12A 110.3(4) . . ?
C10A C11A H11A 108.1 . . ?
C13A C11A H11A 108.1 . . ?
C12A C11A C13A 109.3(4) . . ?
C12A C11A H11A 108.1 . . ?
C14A C15A H15G 109.5 . . ?
C14A C15A H15H 109.5 . . ?
C14A C15A H15I 109.5 . . ?
H15G C15A H15H 109.5 . . ?
H15G C15A H15I 109.5 . . ?
H15H C15A H15I 109.5 . . ?
C23A C25A H25G 109.5 . . ?
C23A C25A H25H 109.5 . . ?
C23A C25A H25I 109.5 . . ?
H25G C25A H25H 109.5 . . ?
H25G C25A H25I 109.5 . . ?
H25H C25A H25I 109.5 . . ?
C30C P1C C2C 107.89(19) . . ?
C30C P1C C29C 110.6(2) . . ?
C30C P1C C36C 111.54(19) . . ?
C29C P1C C2C 112.36(19) . . ?
C29C P1C C36C 109.1(2) . . ?
C36C P1C C2C 105.18(18) . . ?
C3C N2C C17C 125.0(4) . . ?
C1C N2C C17C 125.1(3) . . ?
C1C N2C C3C 109.7(3) . . ?
C2C N1C C5C 125.8(3) . . ?
C1C N1C C2C 109.6(3) . . ?
C1C N1C C5C 124.6(3) . . ?
C22C C21C H21C 119.4 . . ?
C20C C21C H21C 119.4 . . ?
C20C C21C C22C 121.2(4) . . ?
C38C C37C H37C 121.3 . . ?
C38C C37C C36C 117.5(4) . . ?
C36C C37C H37C 121.3 . . ?
C30C C31C H31C 120.0 . . ?
C32C C31C H31C 120.0 . . ?
C32C C31C C30C 120.1(4) . . ?
C41C C40C H40C 120.3 . . ?
C41C C40C C39C 119.3(5) . . ?
C39C C40C H40C 120.3 . . ?
C22C C26C H26C 107.7 . . ?
C22C C26C C27C 109.8(4) . . ?
C27C C26C H26C 107.7 . . ?
C28C C26C H26C 107.7 . . ?
C28C C26C C22C 112.5(4) . . ?
C28C C26C C27C 111.2(4) . . ?
C40C C41C H41C 120.5 . . ?
C40C C41C C36C 119.1(4) . . ?
C36C C41C H41C 120.5 . . ?
C31C C30C P1C 121.5(3) . . ?
C31C C30C C35C 120.3(4) . . ?
C35C C30C P1C 118.1(3) . . ?
C21C C22C C26C 120.2(4) . . ?
C17C C22C C21C 116.4(4) . . ?
C17C C22C C26C 123.3(4) . . ?
H13J C13C H13K 109.5 . . ?
H13J C13C H13L 109.5 . . ?
H13K C13C H13L 109.5 . . ?
C11C C13C H13J 109.5 . . ?
C11C C13C H13K 109.5 . . ?
C11C C13C H13L 109.5 . . ?
N1C C2C P1C 127.9(3) . . ?
C3C C2C P1C 125.8(3) . . ?
C3C C2C N1C 105.9(3) . . ?
C22C C17C N2C 117.9(4) . . ?
C22C C17C C18C 124.0(4) . . ?
C18C C17C N2C 118.0(4) . . ?
C40C C39C H39C 119.2 . . ?
C38C C39C C40C 121.5(4) . . ?
C38C C39C H39C 119.2 . . ?
N2C C3C Cl1C 121.3(3) . . ?
C2C C3C Cl1C 131.7(3) . . ?
C2C C3C N2C 107.0(3) . . ?
C17C C18C C23C 122.5(4) . . ?
C19C C18C C17C 116.4(4) . . ?
C19C C18C C23C 120.9(4) . . ?
C21C C20C H20C 120.1 . . ?
C21C C20C C19C 119.8(4) . . ?
C19C C20C H20C 120.1 . . ?
C37C C38C H38C 120.1 . . ?
C39C C38C C37C 119.9(4) . . ?
C39C C38C H38C 120.1 . . ?
C18C C19C C20C 122.1(4) . . ?
C18C C19C H19C 118.9 . . ?
C20C C19C H19C 118.9 . . ?
C31C C32C H32C 120.1 . . ?
C31C C32C C33C 119.7(4) . . ?
C33C C32C H32C 120.1 . . ?
C26C C27C H27J 109.5 . . ?
C26C C27C H27K 109.5 . . ?
C26C C27C H27L 109.5 . . ?
H27J C27C H27K 109.5 . . ?
H27J C27C H27L 109.5 . . ?
H27K C27C H27L 109.5 . . ?
P1C C29C H29J 109.5 . . ?
P1C C29C H29K 109.5 . . ?
P1C C29C H29L 109.5 . . ?
H29J C29C H29K 109.5 . . ?
H29J C29C H29L 109.5 . . ?
H29K C29C H29L 109.5 . . ?
C30C C35C H35C 121.0 . . ?
C34C C35C C30C 118.1(4) . . ?
C34C C35C H35C 121.0 . . ?
C26C C28C H28J 109.5 . . ?
C26C C28C H28K 109.5 . . ?
C26C C28C H28L 109.5 . . ?
H28J C28C H28K 109.5 . . ?
H28J C28C H28L 109.5 . . ?
H28K C28C H28L 109.5 . . ?
C37C C36C P1C 119.4(3) . . ?
C41C C36C P1C 117.9(3) . . ?
C41C C36C C37C 122.7(4) . . ?
C6C C5C N1C 117.9(4) . . ?
C10C C5C N1C 117.7(4) . . ?
C10C C5C C6C 124.4(4) . . ?
N2C C1C N1C 107.8(3) . . ?
N2C C1C C4C 125.3(4) . . ?
N1C C1C C4C 126.9(4) . . ?
H15J C15C H15K 109.5 . . ?
H15J C15C H15L 109.5 . . ?
H15K C15C H15L 109.5 . . ?
C14C C15C H15J 109.5 . . ?
C14C C15C H15K 109.5 . . ?
C14C C15C H15L 109.5 . . ?
C18C C23C H23C 108.1 . . ?
C24C C23C C18C 111.1(4) . . ?
C24C C23C H23C 108.1 . . ?
C25C C23C C18C 111.2(4) . . ?
C25C C23C H23C 108.1 . . ?
C25C C23C C24C 110.2(4) . . ?
C5C C6C C7C 116.6(5) . . ?
C5C C6C C11C 122.5(4) . . ?
C7C C6C C11C 120.9(5) . . ?
C32C C33C H33C 119.6 . . ?
C34C C33C C32C 120.8(4) . . ?
C34C C33C H33C 119.6 . . ?
C8C C9C H9C 119.1 . . ?
C8C C9C C10C 121.8(6) . . ?
C10C C9C H9C 119.1 . . ?
C23C C24C H24J 109.5 . . ?
C23C C24C H24K 109.5 . . ?
C23C C24C H24L 109.5 . . ?
H24J C24C H24K 109.5 . . ?
H24J C24C H24L 109.5 . . ?
H24K C24C H24L 109.5 . . ?
C6C C7C H7C 120.2 . . ?
C8C C7C C6C 119.6(6) . . ?
C8C C7C H7C 120.2 . . ?
C35C C34C H34C 119.5 . . ?
C33C C34C C35C 121.0(4) . . ?
C33C C34C H34C 119.5 . . ?
C13C C11C H11C 107.7 . . ?
C13C C11C C12C 108.9(5) . . ?
C6C C11C C13C 113.2(6) . . ?
C6C C11C H11C 107.7 . . ?
C6C C11C C12C 111.5(4) . . ?
C12C C11C H11C 107.7 . . ?
C9C C8C C7C 122.0(6) . . ?
C9C C8C H8C 119.0 . . ?
C7C C8C H8C 119.0 . . ?
C23C C25C H25J 109.5 . . ?
C23C C25C H25K 109.5 . . ?
C23C C25C H25L 109.5 . . ?
H25J C25C H25K 109.5 . . ?
H25J C25C H25L 109.5 . . ?
H25K C25C H25L 109.5 . . ?
C1C C4C H4CA 109.5 . . ?
C1C C4C H4CB 109.5 . . ?
C1C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C15C C14C H14C 107.8 . . ?
C15C C14C C16C 109.3(4) . . ?
C15C C14C C10C 110.5(4) . . ?
C16C C14C H14C 107.8 . . ?
C16C C14C C10C 113.4(5) . . ?
C10C C14C H14C 107.8 . . ?
C14C C16C H16J 109.5 . . ?
C14C C16C H16K 109.5 . . ?
C14C C16C H16L 109.5 . . ?
H16J C16C H16K 109.5 . . ?
H16J C16C H16L 109.5 . . ?
H16K C16C H16L 109.5 . . ?
C5C C10C C9C 115.7(5) . . ?
C5C C10C C14C 124.3(4) . . ?
C9C C10C C14C 120.1(5) . . ?
C11C C12C H12J 109.5 . . ?
C11C C12C H12K 109.5 . . ?
C11C C12C H12L 109.5 . . ?
H12J C12C H12K 109.5 . . ?
H12J C12C H12L 109.5 . . ?
H12K C12C H12L 109.5 . . ?
O10 S4 O11 115.3(2) . . ?
O10 S4 O12 113.9(2) . . ?
O10 S4 C45 103.7(3) . . ?
O11 S4 C45 103.8(2) . . ?
O12 S4 O11 114.7(2) . . ?
O12 S4 C45 103.3(3) . . ?
F12 C45 S4 112.9(4) . . ?
F12 C45 F11 106.9(5) . . ?
F12 C45 F10 106.9(5) . . ?
F11 C45 S4 112.7(4) . . ?
F11 C45 F10 105.4(5) . . ?
F10 C45 S4 111.5(4) . . ?
O20A S7A C48A 101.9(2) . . ?
O20A S7A O19A 115.2(3) . . ?
O21A S7A O20A 115.9(2) . . ?
O21A S7A C48A 103.4(3) . . ?
O21A S7A O19A 114.6(3) . . ?
O19A S7A C48A 103.1(3) . . ?
F21A C48A S7A 111.9(4) . . ?
F21A C48A F19A 106.9(5) . . ?
F20A C48A S7A 111.1(4) . . ?
F20A C48A F21A 108.5(5) . . ?
F20A C48A F19A 107.0(5) . . ?
F19A C48A S7A 111.3(4) . . ?
O16A S6A O18A 115.2(2) . . ?
O16A S6A C47A 102.2(2) . . ?
O17A S6A O16A 115.4(2) . . ?
O17A S6A O18A 114.2(2) . . ?
O17A S6A C47A 103.3(2) . . ?
O18A S6A C47A 104.1(3) . . ?
F17A C47A S6A 111.3(4) . . ?
F17A C47A F16A 105.2(6) . . ?
F17A C47A F18A 107.4(5) . . ?
F16A C47A S6A 112.4(4) . . ?
F18A C47A S6A 113.9(4) . . ?
F18A C47A F16A 106.0(6) . . ?
O13 S5 O15 114.2(2) . . ?
O13 S5 C46 102.5(2) . . ?
O14 S5 O13 115.8(2) . . ?
O14 S5 O15 115.5(2) . . ?
O14 S5 C46 103.9(3) . . ?
O15 S5 C46 102.2(2) . . ?
F15 C46 S5 109.7(4) . . ?
F14 C46 S5 109.9(4) . . ?
F14 C46 F15 107.5(4) . . ?
F13 C46 S5 110.8(3) . . ?
F13 C46 F15 109.1(5) . . ?
F13 C46 F14 109.7(5) . . ?
O7 S3 O9 115.4(2) . . ?
O7 S3 C44 102.4(3) . . ?
O8 S3 O7 114.8(2) . . ?
O8 S3 O9 117.3(2) . . ?
O8 S3 C44 101.8(3) . . ?
O9 S3 C44 101.7(2) . . ?
F9 C44 S3 110.4(4) . . ?
F8 C44 S3 111.4(4) . . ?
F8 C44 F9 106.2(4) . . ?
F7 C44 S3 111.7(4) . . ?
F7 C44 F9 106.8(5) . . ?
F7 C44 F8 110.1(5) . . ?
O3 S1 C42 102.1(2) . . ?
O1 S1 O3 114.1(2) . . ?
O1 S1 C42 103.4(2) . . ?
O2 S1 O3 115.1(2) . . ?
O2 S1 O1 115.5(2) . . ?
O2 S1 C42 104.3(3) . . ?
F3 C42 S1 110.7(4) . . ?
F3 C42 F2 105.5(5) . . ?
F1 C42 S1 112.3(4) . . ?
F1 C42 F3 107.4(5) . . ?
F1 C42 F2 108.6(5) . . ?
F2 C42 S1 112.0(4) . . ?
O4 S2 O5 114.6(2) . . ?
O4 S2 C43 103.7(3) . . ?
O6 S2 O4 115.2(2) . . ?
O6 S2 O5 114.9(2) . . ?
O6 S2 C43 102.8(2) . . ?
O5 S2 C43 103.3(3) . . ?
F4 C43 S2 110.6(4) . . ?
F4 C43 F6 108.3(5) . . ?
F6 C43 S2 110.2(4) . . ?
F5 C43 S2 111.1(4) . . ?
F5 C43 F4 108.3(5) . . ?
F5 C43 F6 108.4(5) . . ?
O22A S8A C49A 102.1(3) . . ?
O24A S8A O22A 113.9(3) . . ?
O24A S8A O23A 116.0(3) . . ?
O24A S8A C49A 102.9(3) . . ?
O23A S8A O22A 115.7(3) . . ?
O23A S8A C49A 103.5(3) . . ?
F23A C49A S8A 109.1(5) . . ?
F24A C49A S8A 112.0(4) . . ?
F24A C49A F23A 108.2(6) . . ?
F24A C49A F22A 110.9(6) . . ?
F22A C49A S8A 110.0(5) . . ?
F22A C49A F23A 106.5(5) . . ?
C56 O26 C55 119.4(6) . . ?
C51 O25 C52 116.5(8) . . ?
O26 C55 H55A 109.0 . . ?
O26 C55 H55B 109.0 . . ?
O26 C55 C54 113.1(6) . . ?
H55A C55 H55B 107.8 . . ?
C54 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
O25 C52 C53 113.5(8) . . ?
O25 C52 H52A 108.9 . . ?
O25 C52 H52B 108.9 . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
O26 C56 C57 111.4(7) . . ?
O26 C56 H56A 109.3 . . ?
O26 C56 H56B 109.3 . . ?
C57 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
O25 C51 C50 114.8(10) . . ?
O25 C51 H51A 108.6 . . ?
O25 C51 H51B 108.6 . . ?
C50 C51 H51A 108.6 . . ?
C50 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
O22B S8B C49B 94.9(17) . . ?
O24B S8B O22B 109.1(19) . . ?
O24B S8B C49B 104.5(13) . . ?
O23B S8B O22B 125.3(18) . . ?
O23B S8B C49B 94.5(16) . . ?
O23B S8B O24B 120.1(18) . . ?
O20B S7B O21B 101.9(17) . . ?
O20B S7B O19B 110(2) . . ?
O20B S7B C48B 122(2) . . ?
O21B S7B C48B 118.9(18) . . ?
O19B S7B O21B 99.7(16) . . ?
O19B S7B C48B 101(2) . . ?
O18B S6B O17B 109(6) . . ?
O18B S6B C47B 106(4) . . ?
O17B S6B C47B 107.3(18) . . ?
O16B S6B O18B 123(6) . . ?
O16B S6B O17B 115(2) . . ?
O16B S6B C47B 95(2) . . ?
F23B C49B S8B 108.7(17) . . ?
F23B C49B F24B 131(3) . . ?
F23B C49B F22B 91(2) . . ?
F24B C49B S8B 115(2) . . ?
F22B C49B S8B 101.2(17) . . ?
F22B C49B F24B 102(2) . . ?
F17B C47B S6B 102(2) . . ?
F17B C47B F18B 97(3) . . ?
F17B C47B F16B 98(3) . . ?
F18B C47B S6B 113(2) . . ?
F16B C47B S6B 128(3) . . ?
F16B C47B F18B 112(3) . . ?
F20B C48B S7B 102(3) . . ?
F19B C48B F20B 104(2) . . ?
F19B C48B S7B 128(3) . . ?
F19B C48B F21B 107(2) . . ?
F21B C48B F20B 104(2) . . ?
F21B C48B S7B 108(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
Cl1D C3D C2D P1D 4.9(6) . . . . ?
Cl1D C3D C2D N1D 179.0(3) . . . . ?
P1D C30D C35D C34D -175.5(4) . . . . ?
N1D C5D C6D C7D -179.9(4) . . . . ?
N1D C5D C6D C11D 2.9(6) . . . . ?
N2D C3D C2D P1D -173.5(3) . . . . ?
N2D C3D C2D N1D 0.5(4) . . . . ?
N2D C17D C22D C21D -178.4(4) . . . . ?
N2D C17D C22D C26D 2.8(6) . . . . ?
C1D N1D C5D C10D 90.9(5) . . . . ?
C1D N1D C5D C6D -89.4(5) . . . . ?
C1D N1D C2D P1D 174.0(3) . . . . ?
C1D N1D C2D C3D 0.1(5) . . . . ?
C1D N2D C3D Cl1D -179.6(3) . . . . ?
C1D N2D C3D C2D -0.9(5) . . . . ?
C1D N2D C17D C18D 79.4(5) . . . . ?
C1D N2D C17D C22D -102.3(5) . . . . ?
C21D C20D C19D C18D 2.0(8) . . . . ?
C10D C5D C6D C7D -0.2(6) . . . . ?
C10D C5D C6D C11D -177.4(4) . . . . ?
C10D C9D C8D C7D 0.7(8) . . . . ?
C31D C32D C33D C34D -0.7(7) . . . . ?
C31D C30D C35D C34D 0.7(7) . . . . ?
C29D P1D C36D C37D -118.8(4) . . . . ?
C29D P1D C36D C41D 61.8(4) . . . . ?
C29D P1D C30D C31D 32.0(4) . . . . ?
C29D P1D C30D C35D -151.6(4) . . . . ?
C29D P1D C2D N1D 26.0(4) . . . . ?
C29D P1D C2D C3D -161.4(4) . . . . ?
C5D N1D C1D N2D 177.3(4) . . . . ?
C5D N1D C1D C4D -4.4(7) . . . . ?
C5D N1D C2D P1D -4.0(6) . . . . ?
C5D N1D C2D C3D -177.9(4) . . . . ?
C5D C10D C9D C8D 1.6(6) . . . . ?
C5D C10D C14D C16D 133.8(4) . . . . ?
C5D C10D C14D C15D -104.6(5) . . . . ?
C5D C6D C7D C8D 2.6(7) . . . . ?
C5D C6D C11D C12D 101.7(5) . . . . ?
C5D C6D C11D C13D -133.2(5) . . . . ?
C18D C17D C22D C21D -0.2(6) . . . . ?
C18D C17D C22D C26D -179.0(4) . . . . ?
C3D N2D C1D N1D 1.0(5) . . . . ?
C3D N2D C1D C4D -177.4(4) . . . . ?
C3D N2D C17D C18D -94.3(5) . . . . ?
C3D N2D C17D C22D 84.0(5) . . . . ?
C20D C21D C22D C17D -0.8(6) . . . . ?
C20D C21D C22D C26D 177.9(4) . . . . ?
C17D N2D C1D N1D -173.6(4) . . . . ?
C17D N2D C1D C4D 8.0(7) . . . . ?
C17D N2D C3D Cl1D -5.0(6) . . . . ?
C17D N2D C3D C2D 173.7(4) . . . . ?
C17D C18D C23D C24D 105.0(5) . . . . ?
C17D C18D C23D C25D -131.8(5) . . . . ?
C17D C18D C19D C20D -2.8(7) . . . . ?
C40D C41D C36D P1D 178.8(4) . . . . ?
C40D C41D C36D C37D -0.5(7) . . . . ?
C40D C39D C38D C37D 0.6(8) . . . . ?
C27D C26D C22D C21D 61.4(5) . . . . ?
C27D C26D C22D C17D -120.0(5) . . . . ?
C23D C18D C17D N2D -1.4(6) . . . . ?
C23D C18D C17D C22D -179.6(4) . . . . ?
C23D C18D C19D C20D 178.8(4) . . . . ?
C36D P1D C30D C31D -90.4(4) . . . . ?
C36D P1D C30D C35D 85.9(4) . . . . ?
C36D P1D C2D N1D 145.8(4) . . . . ?
C36D P1D C2D C3D -41.6(4) . . . . ?
C36D C37D C38D C39D -1.8(7) . . . . ?
C36D C41D C40D C39D -0.6(7) . . . . ?
C32D C31D C30D P1D 176.0(3) . . . . ?
C32D C31D C30D C35D -0.4(6) . . . . ?
C6D C7D C8D C9D -2.9(8) . . . . ?
C30D P1D C36D C37D 3.8(4) . . . . ?
C30D P1D C36D C41D -175.5(3) . . . . ?
C30D P1D C2D N1D -96.2(4) . . . . ?
C30D P1D C2D C3D 76.4(4) . . . . ?
C30D C31D C32D C33D 0.4(7) . . . . ?
C35D C34D C33D C32D 1.0(7) . . . . ?
C33D C34D C35D C30D -1.0(7) . . . . ?
C2D P1D C36D C37D 119.9(4) . . . . ?
C2D P1D C36D C41D -59.4(4) . . . . ?
C2D P1D C30D C31D 155.3(3) . . . . ?
C2D P1D C30D C35D -28.3(4) . . . . ?
C2D N1D C1D N2D -0.7(5) . . . . ?
C2D N1D C1D C4D 177.6(4) . . . . ?
C2D N1D C5D C10D -91.4(4) . . . . ?
C2D N1D C5D C6D 88.3(5) . . . . ?
C19D C18D C17D N2D -179.7(4) . . . . ?
C19D C18D C17D C22D 2.0(6) . . . . ?
C19D C18D C23D C24D -76.7(5) . . . . ?
C19D C18D C23D C25D 46.5(6) . . . . ?
C7D C6D C11D C12D -75.3(6) . . . . ?
C7D C6D C11D C13D 49.7(6) . . . . ?
C9D C10D C5D N1D 177.9(3) . . . . ?
C9D C10D C5D C6D -1.8(6) . . . . ?
C9D C10D C14D C16D -46.2(5) . . . . ?
C9D C10D C14D C15D 75.3(5) . . . . ?
C22D C21D C20D C19D 0.0(8) . . . . ?
C38D C37D C36D P1D -177.6(4) . . . . ?
C38D C37D C36D C41D 1.7(7) . . . . ?
C38D C39D C40D C41D 0.6(8) . . . . ?
C11D C6D C7D C8D 180.0(5) . . . . ?
C14D C10D C5D N1D -2.2(5) . . . . ?
C14D C10D C5D C6D 178.1(4) . . . . ?
C14D C10D C9D C8D -178.4(4) . . . . ?
C28D C26D C22D C21D -61.7(6) . . . . ?
C28D C26D C22D C17D 117.0(4) . . . . ?
Cl1B C3B C2B P1B 4.2(6) . . . . ?
Cl1B C3B C2B N1B 177.7(3) . . . . ?
P1B C30B C35B C34B -177.9(3) . . . . ?
P1B C30B C31B C32B 176.8(4) . . . . ?
P1B C36B C37B C38B 179.9(4) . . . . ?
N1B C5B C6B C7B -178.7(4) . . . . ?
N1B C5B C6B C11B 2.8(6) . . . . ?
N1B C5B C10B C9B 179.5(4) . . . . ?
N1B C5B C10B C14B -0.8(6) . . . . ?
N2B C3B C2B P1B -173.3(3) . . . . ?
N2B C3B C2B N1B 0.1(4) . . . . ?
C5B N1B C1B N2B 172.7(4) . . . . ?
C5B N1B C1B C4B -6.3(7) . . . . ?
C5B N1B C2B P1B 0.4(6) . . . . ?
C5B N1B C2B C3B -173.0(4) . . . . ?
C5B C6B C11B C13B -129.8(4) . . . . ?
C5B C6B C11B C12B 108.0(5) . . . . ?
C3B N2B C1B N1B 1.0(5) . . . . ?
C3B N2B C1B C4B -179.8(4) . . . . ?
C3B N2B C17B C18B -97.8(5) . . . . ?
C3B N2B C17B C22B 81.1(5) . . . . ?
C30B P1B C36B C41B 0.7(4) . . . . ?
C30B P1B C36B C37B -178.8(3) . . . . ?
C30B P1B C2B N1B -91.0(4) . . . . ?
C30B P1B C2B C3B 81.0(4) . . . . ?
C30B C35B C34B C33B -0.7(7) . . . . ?
C39B C38B C37B C36B -0.6(7) . . . . ?
C7B C6B C11B C13B 51.7(5) . . . . ?
C7B C6B C11B C12B -70.5(5) . . . . ?
C7B C8B C9B C10B 0.0(8) . . . . ?
C26B C22B C17B N2B -1.1(6) . . . . ?
C26B C22B C17B C18B 177.7(4) . . . . ?
C26B C22B C21B C20B 178.6(4) . . . . ?
C35B C30B C31B C32B -1.4(7) . . . . ?
C35B C34B C33B C32B 2.2(8) . . . . ?
C41B C36B C37B C38B 0.4(6) . . . . ?
C19B C20B C21B C22B 2.5(7) . . . . ?
C19B C18B C17B N2B -176.5(4) . . . . ?
C19B C18B C17B C22B 4.8(7) . . . . ?
C19B C18B C23B C24B 49.0(6) . . . . ?
C19B C18B C23B C25B -77.0(6) . . . . ?
C38B C39B C40B C41B 0.9(8) . . . . ?
C36B P1B C30B C35B 84.7(4) . . . . ?
C36B P1B C30B C31B -93.5(4) . . . . ?
C36B P1B C2B N1B 148.5(3) . . . . ?
C36B P1B C2B C3B -39.5(4) . . . . ?
C36B C41B C40B C39B -1.1(7) . . . . ?
C1B N1B C5B C6B -82.4(5) . . . . ?
C1B N1B C5B C10B 97.4(5) . . . . ?
C1B N1B C2B P1B 174.0(3) . . . . ?
C1B N1B C2B C3B 0.5(4) . . . . ?
C1B N2B C3B Cl1B -178.5(3) . . . . ?
C1B N2B C3B C2B -0.7(5) . . . . ?
C1B N2B C17B C18B 75.8(5) . . . . ?
C1B N2B C17B C22B -105.4(5) . . . . ?
C27B C26B C22B C17B 113.2(5) . . . . ?
C27B C26B C22B C21B -64.7(6) . . . . ?
C6B C5B C10B C9B -0.8(6) . . . . ?
C6B C5B C10B C14B 179.0(4) . . . . ?
C6B C7B C8B C9B 0.8(7) . . . . ?
C40B C39B C38B C37B -0.1(8) . . . . ?
C40B C41B C36B P1B -179.1(3) . . . . ?
C40B C41B C36B C37B 0.4(6) . . . . ?
C8B C7B C6B C5B -1.5(6) . . . . ?
C8B C7B C6B C11B 177.2(4) . . . . ?
C8B C9B C10B C5B -0.1(6) . . . . ?
C8B C9B C10B C14B -179.8(4) . . . . ?
C29B P1B C30B C35B -153.3(4) . . . . ?
C29B P1B C30B C31B 28.5(4) . . . . ?
C29B P1B C36B C41B -122.1(3) . . . . ?
C29B P1B C36B C37B 58.4(4) . . . . ?
C29B P1B C2B N1B 30.4(4) . . . . ?
C29B P1B C2B C3B -157.6(4) . . . . ?
C2B P1B C30B C35B -30.8(4) . . . . ?
C2B P1B C30B C31B 151.0(4) . . . . ?
C2B P1B C36B C41B 117.7(3) . . . . ?
C2B P1B C36B C37B -61.8(4) . . . . ?
C2B N1B C5B C6B 90.3(5) . . . . ?
C2B N1B C5B C10B -90.0(5) . . . . ?
C2B N1B C1B N2B -1.0(5) . . . . ?
C2B N1B C1B C4B 179.9(4) . . . . ?
C10B C5B C6B C7B 1.5(6) . . . . ?
C10B C5B C6B C11B -177.0(4) . . . . ?
C17B N2B C3B Cl1B -4.1(6) . . . . ?
C17B N2B C3B C2B 173.7(4) . . . . ?
C17B N2B C1B N1B -173.6(4) . . . . ?
C17B N2B C1B C4B 5.6(6) . . . . ?
C17B C18B C19B C20B -1.4(7) . . . . ?
C17B C18B C23B C24B -132.4(5) . . . . ?
C17B C18B C23B C25B 101.6(5) . . . . ?
C17B C22B C21B C20B 0.6(6) . . . . ?
C31B C30B C35B C34B 0.3(7) . . . . ?
C31B C32B C33B C34B -3.4(9) . . . . ?
C16B C14B C10B C5B 148.9(4) . . . . ?
C16B C14B C10B C9B -31.4(5) . . . . ?
C23B C18B C19B C20B 177.3(5) . . . . ?
C23B C18B C17B N2B 4.9(7) . . . . ?
C23B C18B C17B C22B -173.8(4) . . . . ?
C28B C26B C22B C17B -124.2(4) . . . . ?
C28B C26B C22B C21B 57.9(5) . . . . ?
C33B C32B C31B C30B 3.0(8) . . . . ?
C21B C20B C19B C18B -2.0(7) . . . . ?
C21B C22B C17B N2B 176.9(4) . . . . ?
C21B C22B C17B C18B -4.3(6) . . . . ?
C15B C14B C10B C5B -88.5(5) . . . . ?
C15B C14B C10B C9B 91.2(5) . . . . ?
Cl1A C3A C2A P1A 4.8(6) . . . . ?
Cl1A C3A C2A N1A 179.5(3) . . . . ?
P1A C36A C41A C40A 177.8(4) . . . . ?
P1A C30A C31A C32A -178.0(4) . . . . ?
N2A C17A C22A C26A -4.7(6) . . . . ?
N2A C17A C22A C21A 177.0(4) . . . . ?
N2A C17A C18A C19A -176.8(4) . . . . ?
N2A C17A C18A C23A 6.7(7) . . . . ?
N2A C3A C2A P1A -175.1(3) . . . . ?
N2A C3A C2A N1A -0.4(4) . . . . ?
N1A C5A C6A C7A -179.5(4) . . . . ?
N1A C5A C6A C14A -0.8(6) . . . . ?
C17A N2A C3A Cl1A -7.0(6) . . . . ?
C17A N2A C3A C2A 172.9(4) . . . . ?
C17A N2A C1A N1A -173.1(4) . . . . ?
C17A N2A C1A C4A 8.1(7) . . . . ?
C17A C22A C26A C28A -119.4(5) . . . . ?
C17A C22A C26A C27A 116.3(5) . . . . ?
C17A C22A C21A C20A 0.2(7) . . . . ?
C17A C18A C19A C20A -0.6(7) . . . . ?
C17A C18A C23A C24A -134.5(5) . . . . ?
C17A C18A C23A C25A 102.4(5) . . . . ?
C29A P1A C36A C37A -124.8(4) . . . . ?
C29A P1A C36A C41A 56.7(4) . . . . ?
C29A P1A C2A N1A 30.5(4) . . . . ?
C29A P1A C2A C3A -156.0(4) . . . . ?
C29A P1A C30A C35A 26.8(4) . . . . ?
C29A P1A C30A C31A -156.7(4) . . . . ?
C22A C17A C18A C19A 1.4(7) . . . . ?
C22A C17A C18A C23A -175.1(5) . . . . ?
C35A C34A C33A C32A 0.8(8) . . . . ?
C35A C30A C31A C32A -1.5(7) . . . . ?
C26A C22A C21A C20A -178.1(5) . . . . ?
C21A C20A C19A C18A -0.4(7) . . . . ?
C21A C22A C26A C28A 58.7(6) . . . . ?
C21A C22A C26A C27A -65.5(6) . . . . ?
C3A N2A C17A C22A 86.1(5) . . . . ?
C3A N2A C17A C18A -95.6(5) . . . . ?
C3A N2A C1A N1A -1.1(5) . . . . ?
C3A N2A C1A C4A -179.9(4) . . . . ?
C8A C7A C6A C5A -0.7(6) . . . . ?
C8A C7A C6A C14A -179.5(4) . . . . ?
C37A C36A C41A C40A -0.7(7) . . . . ?
C37A C38A C39A C40A -0.1(8) . . . . ?
C18A C17A C22A C26A 177.0(4) . . . . ?
C18A C17A C22A C21A -1.2(7) . . . . ?
C34A C35A C30A P1A 178.3(4) . . . . ?
C34A C35A C30A C31A 1.8(7) . . . . ?
C34A C33A C32A C31A -0.5(8) . . . . ?
C19A C20A C21A C22A 0.6(7) . . . . ?
C19A C18A C23A C24A 49.0(7) . . . . ?
C19A C18A C23A C25A -74.1(6) . . . . ?
C10A C5A C6A C7A 0.0(6) . . . . ?
C10A C5A C6A C14A 178.7(4) . . . . ?
C36A P1A C2A N1A 149.1(4) . . . . ?
C36A P1A C2A C3A -37.5(4) . . . . ?
C36A P1A C30A C35A -95.2(4) . . . . ?
C36A P1A C30A C31A 81.3(4) . . . . ?
C36A C37A C38A C39A -0.6(7) . . . . ?
C2A P1A C36A C37A 115.0(4) . . . . ?
C2A P1A C36A C41A -63.6(4) . . . . ?
C2A P1A C30A C35A 148.3(3) . . . . ?
C2A P1A C30A C31A -35.1(4) . . . . ?
C2A N1A C1A N2A 0.9(5) . . . . ?
C2A N1A C1A C4A 179.6(4) . . . . ?
C2A N1A C5A C10A 88.0(5) . . . . ?
C2A N1A C5A C6A -92.4(5) . . . . ?
C38A C37A C36A P1A -177.5(4) . . . . ?
C38A C37A C36A C41A 1.0(7) . . . . ?
C1A N2A C17A C22A -103.2(5) . . . . ?
C1A N2A C17A C18A 75.1(6) . . . . ?
C1A N2A C3A Cl1A -178.9(3) . . . . ?
C1A N2A C3A C2A 1.0(5) . . . . ?
C1A N1A C2A P1A 174.2(3) . . . . ?
C1A N1A C2A C3A -0.2(5) . . . . ?
C1A N1A C5A C10A -81.2(5) . . . . ?
C1A N1A C5A C6A 98.3(5) . . . . ?
C5A N1A C2A P1A 3.6(6) . . . . ?
C5A N1A C2A C3A -170.8(4) . . . . ?
C5A N1A C1A N2A 171.8(4) . . . . ?
C5A N1A C1A C4A -9.5(7) . . . . ?
C5A C10A C9A C8A 0.5(7) . . . . ?
C5A C10A C11A C13A -131.5(4) . . . . ?
C5A C10A C11A C12A 105.9(5) . . . . ?
C5A C6A C14A C16A 146.0(4) . . . . ?
C5A C6A C14A C15A -90.5(5) . . . . ?
C7A C8A C9A C10A -1.3(8) . . . . ?
C7A C6A C14A C16A -35.3(6) . . . . ?
C7A C6A C14A C15A 88.2(5) . . . . ?
C41A C40A C39A C38A 0.5(8) . . . . ?
C30A P1A C36A C37A -2.0(4) . . . . ?
C30A P1A C36A C41A 179.5(3) . . . . ?
C30A P1A C2A N1A -90.5(4) . . . . ?
C30A P1A C2A C3A 83.0(4) . . . . ?
C30A C35A C34A C33A -1.4(8) . . . . ?
C30A C31A C32A C33A 0.8(8) . . . . ?
C9A C8A C7A C6A 1.4(8) . . . . ?
C9A C10A C5A N1A 179.7(4) . . . . ?
C9A C10A C5A C6A 0.1(6) . . . . ?
C9A C10A C11A C13A 54.1(5) . . . . ?
C9A C10A C11A C12A -68.4(5) . . . . ?
C23A C18A C19A C20A 176.1(5) . . . . ?
C39A C40A C41A C36A 0.0(7) . . . . ?
C11A C10A C5A N1A 5.2(6) . . . . ?
C11A C10A C5A C6A -174.3(4) . . . . ?
C11A C10A C9A C8A 175.3(5) . . . . ?
P1C C30C C35C C34C 177.5(4) . . . . ?
P1C C2C C3C Cl1C 6.2(6) . . . . ?
P1C C2C C3C N2C -173.4(3) . . . . ?
N2C C17C C18C C19C 179.6(4) . . . . ?
N2C C17C C18C C23C 4.2(6) . . . . ?
N1C C2C C3C Cl1C -179.8(3) . . . . ?
N1C C2C C3C N2C 0.5(4) . . . . ?
N1C C5C C6C C7C -178.0(4) . . . . ?
N1C C5C C6C C11C 1.4(7) . . . . ?
N1C C5C C10C C9C 178.3(4) . . . . ?
N1C C5C C10C C14C -2.5(6) . . . . ?
C21C C22C C17C N2C -179.8(4) . . . . ?
C21C C22C C17C C18C 0.4(7) . . . . ?
C21C C20C C19C C18C -1.2(8) . . . . ?
C31C C30C C35C C34C -0.4(7) . . . . ?
C31C C32C C33C C34C 1.5(8) . . . . ?
C40C C41C C36C P1C 178.7(4) . . . . ?
C40C C41C C36C C37C 1.3(7) . . . . ?
C40C C39C C38C C37C 1.5(8) . . . . ?
C26C C22C C17C N2C 2.2(6) . . . . ?
C26C C22C C17C C18C -177.7(4) . . . . ?
C41C C40C C39C C38C 0.1(8) . . . . ?
C30C P1C C2C N1C -96.2(4) . . . . ?
C30C P1C C2C C3C 76.4(4) . . . . ?
C30C P1C C36C C37C 5.4(4) . . . . ?
C30C P1C C36C C41C -172.1(3) . . . . ?
C30C C31C C32C C33C -2.0(7) . . . . ?
C30C C35C C34C C33C -0.2(8) . . . . ?
C22C C21C C20C C19C 1.0(8) . . . . ?
C22C C17C C18C C19C -0.6(7) . . . . ?
C22C C17C C18C C23C -175.9(4) . . . . ?
C2C P1C C30C C31C -26.3(4) . . . . ?
C2C P1C C30C C35C 155.9(3) . . . . ?
C2C P1C C36C C37C 122.1(4) . . . . ?
C2C P1C C36C C41C -55.4(4) . . . . ?
C2C N1C C5C C6C 89.3(5) . . . . ?
C2C N1C C5C C10C -89.6(5) . . . . ?
C2C N1C C1C N2C 0.6(5) . . . . ?
C2C N1C C1C C4C -179.9(4) . . . . ?
C17C N2C C3C Cl1C -5.7(6) . . . . ?
C17C N2C C3C C2C 174.0(4) . . . . ?
C17C N2C C1C N1C -174.5(4) . . . . ?
C17C N2C C1C C4C 6.0(7) . . . . ?
C17C C18C C19C C20C 1.0(7) . . . . ?
C17C C18C C23C C24C -135.4(5) . . . . ?
C17C C18C C23C C25C 101.5(5) . . . . ?
C39C C40C C41C C36C -1.4(7) . . . . ?
C3C N2C C17C C22C 81.6(5) . . . . ?
C3C N2C C17C C18C -98.6(5) . . . . ?
C3C N2C C1C N1C -0.2(5) . . . . ?
C3C N2C C1C C4C -179.8(4) . . . . ?
C20C C21C C22C C26C 177.5(5) . . . . ?
C20C C21C C22C C17C -0.6(7) . . . . ?
C38C C37C C36C P1C -177.1(4) . . . . ?
C38C C37C C36C C41C 0.2(7) . . . . ?
C19C C18C C23C C24C 49.4(6) . . . . ?
C19C C18C C23C C25C -73.7(6) . . . . ?
C32C C31C C30C P1C -176.3(4) . . . . ?
C32C C31C C30C C35C 1.5(7) . . . . ?
C32C C33C C34C C35C -0.4(8) . . . . ?
C27C C26C C22C C21C -69.3(5) . . . . ?
C27C C26C C22C C17C 108.7(5) . . . . ?
C29C P1C C30C C31C -149.6(4) . . . . ?
C29C P1C C30C C35C 32.6(4) . . . . ?
C29C P1C C2C N1C 26.0(4) . . . . ?
C29C P1C C2C C3C -161.3(4) . . . . ?
C29C P1C C36C C37C -117.1(4) . . . . ?
C29C P1C C36C C41C 65.4(4) . . . . ?
C28C C26C C22C C21C 55.1(6) . . . . ?
C28C C26C C22C C17C -126.9(5) . . . . ?
C36C P1C C30C C31C 88.8(4) . . . . ?
C36C P1C C30C C35C -89.0(4) . . . . ?
C36C P1C C2C N1C 144.6(4) . . . . ?
C36C P1C C2C C3C -42.7(4) . . . . ?
C36C C37C C38C C39C -1.6(7) . . . . ?
C5C N1C C2C P1C -3.8(6) . . . . ?
C5C N1C C2C C3C -177.6(4) . . . . ?
C5C N1C C1C N2C 177.5(4) . . . . ?
C5C N1C C1C C4C -2.9(7) . . . . ?
C5C C6C C7C C8C -0.7(9) . . . . ?
C5C C6C C11C C13C -131.1(5) . . . . ?
C5C C6C C11C C12C 105.8(6) . . . . ?
C1C N2C C17C C22C -105.1(5) . . . . ?
C1C N2C C17C C18C 74.8(5) . . . . ?
C1C N2C C3C Cl1C -179.9(3) . . . . ?
C1C N2C C3C C2C -0.2(4) . . . . ?
C1C N1C C2C P1C 173.1(3) . . . . ?
C1C N1C C2C C3C -0.7(5) . . . . ?
C1C N1C C5C C6C -87.1(5) . . . . ?
C1C N1C C5C C10C 93.9(5) . . . . ?
C15C C14C C10C C5C -96.0(5) . . . . ?
C15C C14C C10C C9C 83.1(6) . . . . ?
C23C C18C C19C C20C 176.4(5) . . . . ?
C6C C5C C10C C9C -0.6(7) . . . . ?
C6C C5C C10C C14C 178.6(4) . . . . ?
C6C C7C C8C C9C 0.3(11) . . . . ?
C7C C6C C11C C13C 48.2(7) . . . . ?
C7C C6C C11C C12C -74.9(7) . . . . ?
C11C C6C C7C C8C 179.9(6) . . . . ?
C8C C9C C10C C5C 0.1(8) . . . . ?
C8C C9C C10C C14C -179.1(6) . . . . ?
C16C C14C C10C C5C 140.8(5) . . . . ?
C16C C14C C10C C9C -40.0(6) . . . . ?
C10C C5C C6C C7C 0.9(7) . . . . ?
C10C C5C C6C C11C -179.8(4) . . . . ?
C10C C9C C8C C7C 0.0(11) . . . . ?
O10 S4 C45 F12 59.0(5) . . . . ?
O10 S4 C45 F11 -179.7(4) . . . . ?
O10 S4 C45 F10 -61.3(5) . . . . ?
O11 S4 C45 F12 179.9(4) . . . . ?
O11 S4 C45 F11 -58.8(5) . . . . ?
O11 S4 C45 F10 59.5(5) . . . . ?
O12 S4 C45 F12 -60.0(5) . . . . ?
O12 S4 C45 F11 61.3(5) . . . . ?
O12 S4 C45 F10 179.6(4) . . . . ?
O20A S7A C48A F21A 53.8(5) . . . . ?
O20A S7A C48A F20A 175.2(4) . . . . ?
O20A S7A C48A F19A -65.7(4) . . . . ?
O21A S7A C48A F21A 174.4(4) . . . . ?
O21A S7A C48A F20A -64.2(5) . . . . ?
O21A S7A C48A F19A 54.9(4) . . . . ?
O16A S6A C47A F17A 174.6(4) . . . . ?
O16A S6A C47A F16A 56.8(7) . . . . ?
O16A S6A C47A F18A -63.8(4) . . . . ?
O17A S6A C47A F17A 54.4(4) . . . . ?
O17A S6A C47A F16A -63.3(7) . . . . ?
O17A S6A C47A F18A 176.1(4) . . . . ?
O18A S6A C47A F17A -65.1(4) . . . . ?
O18A S6A C47A F16A 177.1(6) . . . . ?
O18A S6A C47A F18A 56.5(5) . . . . ?
O13 S5 C46 F15 179.4(4) . . . . ?
O13 S5 C46 F14 61.3(4) . . . . ?
O13 S5 C46 F13 -60.0(4) . . . . ?
O14 S5 C46 F15 58.4(4) . . . . ?
O14 S5 C46 F14 -59.7(4) . . . . ?
O14 S5 C46 F13 178.9(3) . . . . ?
O15 S5 C46 F15 -62.1(4) . . . . ?
O15 S5 C46 F14 179.8(4) . . . . ?
O15 S5 C46 F13 58.5(4) . . . . ?
O7 S3 C44 F9 176.8(4) . . . . ?
O7 S3 C44 F8 -65.5(4) . . . . ?
O7 S3 C44 F7 58.1(5) . . . . ?
O8 S3 C44 F9 -64.2(4) . . . . ?
O8 S3 C44 F8 53.5(4) . . . . ?
O8 S3 C44 F7 177.1(4) . . . . ?
O9 S3 C44 F9 57.2(4) . . . . ?
O9 S3 C44 F8 174.9(4) . . . . ?
O9 S3 C44 F7 -61.5(5) . . . . ?
O3 S1 C42 F3 178.1(4) . . . . ?
O3 S1 C42 F1 -61.8(4) . . . . ?
O3 S1 C42 F2 60.7(4) . . . . ?
O1 S1 C42 F3 59.4(4) . . . . ?
O1 S1 C42 F1 179.5(4) . . . . ?
O1 S1 C42 F2 -58.0(4) . . . . ?
O2 S1 C42 F3 -61.7(4) . . . . ?
O2 S1 C42 F1 58.3(4) . . . . ?
O2 S1 C42 F2 -179.1(4) . . . . ?
O4 S2 C43 F4 59.3(5) . . . . ?
O4 S2 C43 F6 -60.4(5) . . . . ?
O4 S2 C43 F5 179.5(4) . . . . ?
O6 S2 C43 F4 179.6(4) . . . . ?
O6 S2 C43 F6 59.9(5) . . . . ?
O6 S2 C43 F5 -60.2(5) . . . . ?
O5 S2 C43 F4 -60.6(5) . . . . ?
O5 S2 C43 F6 179.8(4) . . . . ?
O5 S2 C43 F5 59.7(5) . . . . ?
O22A S8A C49A F23A 174.8(4) . . . . ?
O22A S8A C49A F24A -65.5(5) . . . . ?
O22A S8A C49A F22A 58.3(6) . . . . ?
O24A S8A C49A F23A -66.9(5) . . . . ?
O24A S8A C49A F24A 52.9(5) . . . . ?
O24A S8A C49A F22A 176.7(5) . . . . ?
O23A S8A C49A F23A 54.3(5) . . . . ?
O23A S8A C49A F24A 174.0(5) . . . . ?
O23A S8A C49A F22A -62.2(6) . . . . ?
C55 O26 C56 C57 -72.9(11) . . . . ?
C52 O25 C51 C50 -75.5(14) . . . . ?
C56 O26 C55 C54 -57.7(9) . . . . ?
C51 O25 C52 C53 -58.4(11) . . . . ?
O22B S8B C49B F23B 75(2) . . . . ?
O22B S8B C49B F24B -82(3) . . . . ?
O22B S8B C49B F22B 170(2) . . . . ?
O20B S7B C48B F20B 173(2) . . . . ?
O20B S7B C48B F19B 53(3) . . . . ?
O20B S7B C48B F21B -77(3) . . . . ?
O18B S6B C47B F17B 55(7) . . . . ?
O18B S6B C47B F18B 158(7) . . . . ?
O18B S6B C47B F16B -55(7) . . . . ?
O17B S6B C47B F17B -61(3) . . . . ?
O17B S6B C47B F18B 42(3) . . . . ?
O17B S6B C47B F16B -171(3) . . . . ?
O24B S8B C49B F23B -36(3) . . . . ?
O24B S8B C49B F24B 167(3) . . . . ?
O24B S8B C49B F22B 59(2) . . . . ?
O23B S8B C49B F23B -159(2) . . . . ?
O23B S8B C49B F24B 44(3) . . . . ?
O23B S8B C49B F22B -64.0(19) . . . . ?
O21B S7B C48B F20B -58(2) . . . . ?
O21B S7B C48B F19B -178(3) . . . . ?
O21B S7B C48B F21B 51(3) . . . . ?
O19B S7B C48B F20B 50(2) . . . . ?
O19B S7B C48B F19B -70(3) . . . . ?
O19B S7B C48B F21B 159(2) . . . . ?
O16B S6B C47B F17B -179(3) . . . . ?
O16B S6B C47B F18B -76(3) . . . . ?
O16B S6B C47B F16B 71(4) . . . . ?
O19A S7A C48A F21A -65.9(5) . . . . ?
O19A S7A C48A F20A 55.5(5) . . . . ?
O19A S7A C48A F19A 174.6(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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 0 -1 0.1146 0.9990 0.0046 -1.0021 -0.0724 -0.0331 -0.0122
-1 0 1 0.1226 -0.9990 -0.0046 1.0021 0.0724 0.0331 0.0122
1 0 1 0.1358 1.0001 0.0023 0.9997 -0.0169 -0.0521 -0.0591
-1 0 -1 0.1358 -1.0001 -0.0023 -0.9997 0.0169 0.0521 0.0591
0 1 -1 0.1237 -0.0039 1.0015 -0.9960 -0.0454 0.0637 -0.0193
0 -1 1 0.1467 0.0039 -1.0015 0.9960 0.0454 -0.0637 0.0193
0 -1 -1 0.1441 0.0029 -0.9992 -1.0058 -0.0102 -0.0448 0.0662
0 1 1 0.1151 -0.0029 0.9992 1.0058 0.0102 0.0448 -0.0662

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5084(8)
2 0.4916(8)

