# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Please retain this information to preserve the provenance of 
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data_asrs11051_p21c
_database_code_depnum_ccdc_archive 'CCDC 1578584'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;
_audit_creation_date             2017-10-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H33 As Cl N7, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C36 H36 As Cl F6 N9 O6 S2'
_chemical_formula_weight         979.23
_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'
As As 0.0499 2.0058 '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'
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                   14.2067(6)
_cell_length_b                   15.9799(8)
_cell_length_c                   18.6556(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.050(2)
_cell_angle_gamma                90
_cell_volume                     4224.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9310
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0627 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.9081.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            210673
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.555
_diffrn_reflns_theta_min         2.774
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.973
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8949
_reflns_number_total             13753
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         13753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.090
_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)+(0.0461P)²+7.5521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1381
_refine_special_details          SQUEEZE
_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 Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C3(H3A,H3B), C29(H29A,H29B), C25(H25A,H25B),
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C11(H11), C8(H8), C14(H14), C16(H16), C22(H22), C9(H9), C20(H20),
 C10(H10), C15(H15), C21(H21), C23(H23)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C28(H28A,H28B,
 H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As01 As 0.09193(2) 0.45170(2) 0.44312(2) 0.02191(7) Uani 1 1 d . . . . .
S1 S 0.49513(5) 0.41321(4) 0.61444(4) 0.02795(14) Uani 1 1 d . . . . .
S2 S 0.80702(6) 0.19552(4) 0.50286(4) 0.03258(16) Uani 1 1 d . . . . .
O2 O 0.56594(15) 0.38723(15) 0.56776(13) 0.0402(5) Uani 1 1 d . . . . .
N7 N 0.23405(15) 0.51652(13) 0.44474(11) 0.0213(4) Uani 1 1 d . . . . .
N1 N 0.14773(15) 0.44688(13) 0.55899(11) 0.0224(4) Uani 1 1 d . . . . .
N3 N 0.11123(15) 0.47304(13) 0.33525(12) 0.0232(4) Uani 1 1 d . . . . .
N2 N 0.17526(15) 0.35390(13) 0.43969(11) 0.0200(4) Uani 1 1 d . . . . .
O4 O 0.85678(18) 0.12239(15) 0.48230(14) 0.0474(6) Uani 1 1 d . . . . .
F6 F 0.7368(2) 0.10249(16) 0.60218(13) 0.0687(7) Uani 1 1 d . . . . .
N4 N 0.23852(16) 0.50979(15) 0.64480(12) 0.0257(4) Uani 1 1 d . . . . .
N6 N 0.15899(17) 0.56348(15) 0.25593(12) 0.0275(5) Uani 1 1 d . . . . .
O5 O 0.85581(19) 0.24418(14) 0.55893(13) 0.0461(6) Uani 1 1 d . . . . .
O1 O 0.52644(17) 0.47349(15) 0.66839(13) 0.0442(6) Uani 1 1 d . . . . .
N5 N 0.31797(16) 0.29878(14) 0.43902(12) 0.0250(4) Uani 1 1 d . . . . .
F1 F 0.4064(2) 0.3353(2) 0.71170(14) 0.0843(9) Uani 1 1 d . . . . .
O3 O 0.40434(16) 0.42857(18) 0.57835(13) 0.0481(6) Uani 1 1 d . . . . .
O6 O 0.7623(2) 0.24409(16) 0.44526(14) 0.0526(7) Uani 1 1 d . . . . .
F2 F 0.4428(2) 0.25736(16) 0.62263(16) 0.0784(8) Uani 1 1 d . . . . .
C2 C 0.30656(17) 0.45372(16) 0.42605(13) 0.0222(5) Uani 1 1 d . . . . .
H2A H 0.322997 0.462152 0.375864 0.027 Uiso 1 1 calc R . . . .
H2B H 0.364576 0.460680 0.458130 0.027 Uiso 1 1 calc R . . . .
C6 C 0.16528(18) 0.53895(16) 0.32512(14) 0.0239(5) Uani 1 1 d . . . . .
C4 C 0.21587(18) 0.50246(16) 0.57368(14) 0.0240(5) Uani 1 1 d . . . . .
F5 F 0.6552(2) 0.1045(2) 0.50171(17) 0.0921(10) Uani 1 1 d . . . . .
C5 C 0.26742(18) 0.36859(16) 0.43453(13) 0.0222(5) Uani 1 1 d . . . . .
C1 C 0.25485(19) 0.55544(17) 0.51661(14) 0.0251(5) Uani 1 1 d . . . . .
H1A H 0.226360 0.611955 0.517199 0.030 Uiso 1 1 calc R . . . .
H1B H 0.323937 0.561372 0.526310 0.030 Uiso 1 1 calc R . . . .
C3 C 0.21974(19) 0.58030(16) 0.38644(14) 0.0250(5) Uani 1 1 d . . . . .
H3A H 0.184360 0.628908 0.403518 0.030 Uiso 1 1 calc R . . . .
H3B H 0.281363 0.600187 0.371454 0.030 Uiso 1 1 calc R . . . .
C7 C 0.12198(19) 0.41637(17) 0.62471(14) 0.0245(5) Uani 1 1 d . . . . .
C18 C 0.16540(18) 0.26668(15) 0.44974(13) 0.0216(5) Uani 1 1 d . . . . .
C13 C 0.25587(19) 0.23237(16) 0.44746(14) 0.0256(5) Uani 1 1 d . . . . .
C12 C 0.18003(19) 0.45511(17) 0.67908(14) 0.0261(5) Uani 1 1 d . . . . .
C17 C 0.0896(2) 0.21496(16) 0.46357(14) 0.0265(5) Uani 1 1 d . . . . .
H17 H 0.027993 0.236790 0.467517 0.032 Uiso 1 1 calc R . . . .
F3 F 0.5497(3) 0.29390(19) 0.70380(17) 0.0935(10) Uani 1 1 d . . . . .
C11 C 0.1740(2) 0.43519(19) 0.75125(15) 0.0336(6) Uani 1 1 d . . . . .
H11 H 0.214046 0.460347 0.788089 0.040 Uiso 1 1 calc R . . . .
C8 C 0.0532(2) 0.35829(17) 0.64034(16) 0.0299(6) Uani 1 1 d . . . . .
H8 H 0.013120 0.332985 0.603607 0.036 Uiso 1 1 calc R . . . .
C19 C 0.06545(18) 0.45271(17) 0.26876(14) 0.0242(5) Uani 1 1 d . . . . .
C14 C 0.2742(2) 0.14696(18) 0.45532(16) 0.0351(6) Uani 1 1 d . . . . .
H14 H 0.335895 0.124740 0.452706 0.042 Uiso 1 1 calc R . . . .
C16 C 0.1086(2) 0.12983(18) 0.47131(16) 0.0334(6) Uani 1 1 d . . . . .
H16 H 0.058204 0.092948 0.479867 0.040 Uiso 1 1 calc R . . . .
C29 C 0.2114(2) 0.6318(2) 0.22341(17) 0.0368(7) Uani 1 1 d . . . . .
H29A H 0.232409 0.672660 0.261097 0.044 Uiso 1 1 calc R . . . .
H29B H 0.169129 0.661190 0.187237 0.044 Uiso 1 1 calc R . . . .
C22 C -0.0020(2) 0.4461(2) 0.12731(16) 0.0365(7) Uani 1 1 d . . . . .
H22 H -0.027827 0.443486 0.078993 0.044 Uiso 1 1 calc R . . . .
C25 C 0.3105(2) 0.56351(19) 0.68110(16) 0.0324(6) Uani 1 1 d . . . . .
H25A H 0.357333 0.579264 0.646619 0.039 Uiso 1 1 calc R . . . .
H25B H 0.343926 0.531802 0.720759 0.039 Uiso 1 1 calc R . . . .
C9 C 0.0463(2) 0.33933(19) 0.71248(17) 0.0363(7) Uani 1 1 d . . . . .
H9 H 0.000062 0.300309 0.725516 0.044 Uiso 1 1 calc R . . . .
C20 C 0.0020(2) 0.38975(18) 0.24800(16) 0.0304(6) Uani 1 1 d . . . . .
H20 H -0.017716 0.349731 0.281504 0.036 Uiso 1 1 calc R . . . .
C24 C 0.09579(19) 0.50979(18) 0.21816(15) 0.0274(5) Uani 1 1 d . . . . .
C10 C 0.1059(3) 0.3763(2) 0.76637(17) 0.0391(7) Uani 1 1 d . . . . .
H10 H 0.099764 0.360767 0.814953 0.047 Uiso 1 1 calc R . . . .
C27 C 0.4217(2) 0.2915(2) 0.43952(17) 0.0328(6) Uani 1 1 d . . . . .
H27A H 0.442643 0.242866 0.469403 0.039 Uiso 1 1 calc R . . . .
H27B H 0.450826 0.342273 0.461972 0.039 Uiso 1 1 calc R . . . .
C15 C 0.1984(2) 0.09672(18) 0.46702(18) 0.0383(7) Uani 1 1 d . . . . .
H15 H 0.207576 0.038089 0.472287 0.046 Uiso 1 1 calc R . . . .
C26 C 0.2688(2) 0.64215(19) 0.71112(17) 0.0376(7) Uani 1 1 d . . . . .
H26A H 0.236962 0.674485 0.671877 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.319238 0.675975 0.735047 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.223080 0.626893 0.745867 0.056 Uiso 1 1 calc GR . . . .
C34 C 0.2546(2) 0.3422(2) 0.21282(18) 0.0411(7) Uani 1 1 d . . . . .
N01E N 0.2807(3) 0.3757(3) 0.2639(2) 0.0705(11) Uani 1 1 d . . . . .
C30 C 0.2965(2) 0.5988(3) 0.18785(19) 0.0461(8) Uani 1 1 d . . . . .
H30A H 0.275845 0.558427 0.150473 0.069 Uiso 1 1 calc GR . . . .
H30B H 0.339472 0.571359 0.223896 0.069 Uiso 1 1 calc GR . . . .
H30C H 0.329169 0.645432 0.166143 0.069 Uiso 1 1 calc GR . . . .
C21 C -0.0315(2) 0.3876(2) 0.17663(17) 0.0352(6) Uani 1 1 d . . . . .
H21 H -0.075382 0.345554 0.160815 0.042 Uiso 1 1 calc R . . . .
C23 C 0.0634(2) 0.5076(2) 0.14620(16) 0.0346(6) Uani 1 1 d . . . . .
H23 H 0.084803 0.546097 0.112094 0.042 Uiso 1 1 calc R . . . .
F4 F 0.6554(2) 0.2106(2) 0.5725(2) 0.1162(14) Uani 1 1 d . . . . .
C33 C 0.2214(3) 0.3009(3) 0.1478(2) 0.0534(9) Uani 1 1 d . . . . .
H33A H 0.257549 0.320482 0.108166 0.080 Uiso 1 1 calc GR . . . .
H33B H 0.154409 0.313734 0.137071 0.080 Uiso 1 1 calc GR . . . .
H33C H 0.229512 0.240358 0.153507 0.080 Uiso 1 1 calc GR . . . .
C31 C 0.4727(3) 0.3199(3) 0.6663(2) 0.0523(9) Uani 1 1 d . . . . .
C32 C 0.7081(3) 0.1522(3) 0.5475(2) 0.0518(9) Uani 1 1 d . . . . .
C28 C 0.4560(3) 0.2812(3) 0.3660(2) 0.0576(11) Uani 1 1 d . . . . .
H28A H 0.439387 0.330915 0.337087 0.086 Uiso 1 1 calc GR . . . .
H28B H 0.426310 0.231737 0.342948 0.086 Uiso 1 1 calc GR . . . .
H28C H 0.524662 0.274044 0.369775 0.086 Uiso 1 1 calc GR . . . .
Cl1 Cl -0.04201(5) 0.36808(4) 0.42276(5) 0.03559(16) 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
As01 N7 2.268(2) . ?
As01 N1 2.251(2) . ?
As01 N3 2.078(2) . ?
As01 N2 1.964(2) . ?
As01 Cl1 2.3342(7) . ?
S1 O2 1.438(2) . ?
S1 O1 1.441(2) . ?
S1 O3 1.433(2) . ?
S1 C31 1.818(4) . ?
S2 O4 1.432(2) . ?
S2 O5 1.441(2) . ?
S2 O6 1.437(2) . ?
S2 C32 1.820(4) . ?
N7 C2 1.497(3) . ?
N7 C1 1.489(3) . ?
N7 C3 1.494(3) . ?
N1 C4 1.328(3) . ?
N1 C7 1.392(3) . ?
N3 C6 1.325(3) . ?
N3 C19 1.398(3) . ?
N2 C5 1.340(3) . ?
N2 C18 1.415(3) . ?
F6 C32 1.334(5) . ?
N4 C4 1.348(3) . ?
N4 C12 1.392(4) . ?
N4 C25 1.464(3) . ?
N6 C6 1.346(3) . ?
N6 C29 1.476(3) . ?
N6 C24 1.396(4) . ?
N5 C5 1.326(3) . ?
N5 C13 1.396(3) . ?
N5 C27 1.478(3) . ?
F1 C31 1.332(5) . ?
F2 C31 1.340(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C5 1.482(3) . ?
C6 C3 1.490(4) . ?
C4 C1 1.497(4) . ?
F5 C32 1.337(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C7 C12 1.405(4) . ?
C7 C8 1.393(4) . ?
C18 C13 1.401(4) . ?
C18 C17 1.396(4) . ?
C13 C14 1.395(4) . ?
C12 C11 1.392(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.393(4) . ?
F3 C31 1.324(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C19 C20 1.388(4) . ?
C19 C24 1.402(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.513(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.396(5) . ?
C22 C23 1.381(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.514(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(4) . ?
C24 C23 1.389(4) . ?
C10 H10 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.497(5) . ?
C15 H15 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C34 N01E 1.132(5) . ?
C34 C33 1.432(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
F4 C32 1.303(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
N7 As01 Cl1 168.11(6) . . ?
N1 As01 N7 75.52(8) . . ?
N1 As01 Cl1 111.38(6) . . ?
N3 As01 N7 76.09(8) . . ?
N3 As01 N1 150.93(8) . . ?
N3 As01 Cl1 95.64(6) . . ?
N2 As01 N7 79.97(8) . . ?
N2 As01 N1 80.32(8) . . ?
N2 As01 N3 88.74(8) . . ?
N2 As01 Cl1 91.46(6) . . ?
O2 S1 O1 114.93(14) . . ?
O2 S1 C31 104.04(18) . . ?
O1 S1 C31 103.49(17) . . ?
O3 S1 O2 114.20(15) . . ?
O3 S1 O1 115.90(16) . . ?
O3 S1 C31 101.80(18) . . ?
O4 S2 O5 114.42(16) . . ?
O4 S2 O6 116.18(16) . . ?
O4 S2 C32 102.94(17) . . ?
O5 S2 C32 102.72(18) . . ?
O6 S2 O5 114.58(15) . . ?
O6 S2 C32 103.48(18) . . ?
C2 N7 As01 108.51(15) . . ?
C1 N7 As01 108.83(15) . . ?
C1 N7 C2 113.2(2) . . ?
C1 N7 C3 112.3(2) . . ?
C3 N7 As01 103.11(14) . . ?
C3 N7 C2 110.4(2) . . ?
C4 N1 As01 112.18(17) . . ?
C4 N1 C7 106.6(2) . . ?
C7 N1 As01 139.57(18) . . ?
C6 N3 As01 112.71(17) . . ?
C6 N3 C19 107.2(2) . . ?
C19 N3 As01 137.42(18) . . ?
C5 N2 As01 117.19(17) . . ?
C5 N2 C18 106.8(2) . . ?
C18 N2 As01 135.56(17) . . ?
C4 N4 C12 106.8(2) . . ?
C4 N4 C25 128.1(2) . . ?
C12 N4 C25 125.1(2) . . ?
C6 N6 C29 127.5(2) . . ?
C6 N6 C24 107.6(2) . . ?
C24 N6 C29 124.9(2) . . ?
C5 N5 C13 107.6(2) . . ?
C5 N5 C27 127.0(2) . . ?
C13 N5 C27 125.3(2) . . ?
N7 C2 H2A 109.9 . . ?
N7 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C5 C2 N7 108.7(2) . . ?
C5 C2 H2A 109.9 . . ?
C5 C2 H2B 109.9 . . ?
N3 C6 N6 111.6(2) . . ?
N3 C6 C3 121.2(2) . . ?
N6 C6 C3 127.1(2) . . ?
N1 C4 N4 112.4(2) . . ?
N1 C4 C1 122.2(2) . . ?
N4 C4 C1 125.2(2) . . ?
N2 C5 C2 123.0(2) . . ?
N5 C5 N2 112.1(2) . . ?
N5 C5 C2 125.0(2) . . ?
N7 C1 C4 110.2(2) . . ?
N7 C1 H1A 109.6 . . ?
N7 C1 H1B 109.6 . . ?
C4 C1 H1A 109.6 . . ?
C4 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N7 C3 H3A 110.3 . . ?
N7 C3 H3B 110.3 . . ?
C6 C3 N7 107.0(2) . . ?
C6 C3 H3A 110.3 . . ?
C6 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
N1 C7 C12 107.7(2) . . ?
N1 C7 C8 130.5(2) . . ?
C8 C7 C12 121.8(2) . . ?
C13 C18 N2 106.4(2) . . ?
C17 C18 N2 133.9(2) . . ?
C17 C18 C13 119.7(2) . . ?
N5 C13 C18 107.1(2) . . ?
C14 C13 N5 129.8(3) . . ?
C14 C13 C18 123.0(3) . . ?
N4 C12 C7 106.5(2) . . ?
C11 C12 N4 131.9(3) . . ?
C11 C12 C7 121.6(3) . . ?
C18 C17 H17 121.6 . . ?
C16 C17 C18 116.8(3) . . ?
C16 C17 H17 121.6 . . ?
C12 C11 H11 121.9 . . ?
C10 C11 C12 116.2(3) . . ?
C10 C11 H11 121.9 . . ?
C7 C8 H8 121.7 . . ?
C9 C8 C7 116.5(3) . . ?
C9 C8 H8 121.7 . . ?
N3 C19 C24 107.5(2) . . ?
C20 C19 N3 132.0(2) . . ?
C20 C19 C24 120.6(2) . . ?
C13 C14 H14 121.8 . . ?
C15 C14 C13 116.5(3) . . ?
C15 C14 H14 121.8 . . ?
C17 C16 H16 118.7 . . ?
C15 C16 C17 122.6(3) . . ?
C15 C16 H16 118.7 . . ?
N6 C29 H29A 109.3 . . ?
N6 C29 H29B 109.3 . . ?
N6 C29 C30 111.4(3) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C23 C22 C21 122.4(3) . . ?
N4 C25 H25A 109.2 . . ?
N4 C25 H25B 109.2 . . ?
N4 C25 C26 112.3(2) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C19 C20 H20 121.3 . . ?
C21 C20 C19 117.3(3) . . ?
C21 C20 H20 121.3 . . ?
N6 C24 C19 106.1(2) . . ?
C23 C24 N6 131.3(3) . . ?
C23 C24 C19 122.5(3) . . ?
C11 C10 C9 122.3(3) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N5 C27 H27A 109.0 . . ?
N5 C27 H27B 109.0 . . ?
N5 C27 C28 113.1(3) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
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 . . ?
N01E C34 C33 179.3(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C23 C24 115.8(3) . . ?
C22 C23 H23 122.1 . . ?
C24 C23 H23 122.1 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F1 C31 S1 110.2(3) . . ?
F1 C31 F2 108.4(3) . . ?
F2 C31 S1 110.3(3) . . ?
F3 C31 S1 111.7(3) . . ?
F3 C31 F1 108.5(3) . . ?
F3 C31 F2 107.5(4) . . ?
F6 C32 S2 111.9(3) . . ?
F6 C32 F5 106.1(3) . . ?
F5 C32 S2 110.0(3) . . ?
F4 C32 S2 111.9(3) . . ?
F4 C32 F6 107.8(4) . . ?
F4 C32 F5 109.0(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
As01 Cl1 As01 69.95(2) . 3_566 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 206.2 43.3 '1 CH3CN'
2 0.500 0.500 0.000 206.2 43.3 '1 CH3CN'

_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_vic17e3
_database_code_depnum_ccdc_archive 'CCDC 1581022'
_audit_update_record             
;
2017-10-19 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;
_audit_creation_date             2017-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_chemical_name_common            ?
_chemical_name_systematic        
'tris((1-ethyl-1H-benzo[d]imidazol-2-yl)methyl)amino arsenic tristriflate'
_chemical_formula_moiety         'C32 H33 As F6 N7 O6 S2, C F3 O3 S, 2(C2 H3 N)'
_chemical_formula_sum            'C37 H39 As F9 N9 O9 S3'
_chemical_formula_weight         1095.87
_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 0.0181 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'
As As -0.9300 1.0051 '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'
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                   14.0065(3)
_cell_length_b                   15.9167(3)
_cell_length_c                   21.8331(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.9657(13)
_cell_angle_gamma                90
_cell_volume                     4630.08(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.79
_cell_measurement_theta_min      3.50
_shelx_estimated_absorpt_T_max   0.541
_shelx_estimated_absorpt_T_min   0.268
_exptl_absorpt_coefficient_mu    3.138
_exptl_absorpt_correction_T_max  0.9527
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.223
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25884
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.239
_diffrn_reflns_theta_min         3.317
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART Apex2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6779
_reflns_number_total             8479
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         3.210
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0898
_refine_ls_restrained_S_all      1.057
_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)+(0.1994P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2548
_refine_ls_wR_factor_ref         0.2635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C18(H18A,H18B), C20(H20A,H20B), C28(H28A,H28B), C30(H30A,
 H30B), C38(H38A,H38B)
2.b Me refined with riding coordinates:
 C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C23(H23), C24(H24), C25(H25),
 C26(H26), C33(H33), C34(H34), C35(H35), C36(H36)
2.d Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As As 0.28970(4) 0.06172(3) 0.28517(2) 0.0188(2) Uani 1 1 d . . . . .
N1 N 0.3865(3) 0.0242(2) 0.23326(18) 0.0206(8) Uani 1 1 d . . . . .
N11 N 0.1894(3) -0.1397(2) 0.17687(19) 0.0248(9) Uani 1 1 d . . . . .
N12 N 0.2095(3) -0.0302(2) 0.24037(17) 0.0206(8) Uani 1 1 d . . . . .
N21 N 0.5604(4) -0.0528(3) 0.3864(2) 0.0332(11) Uani 1 1 d . . . . .
N22 N 0.3972(3) -0.0258(2) 0.34796(18) 0.0219(8) Uani 1 1 d . . . . .
N31 N 0.2515(3) 0.1821(2) 0.11122(18) 0.0251(9) Uani 1 1 d . . . . .
N32 N 0.2301(3) 0.1288(2) 0.19983(17) 0.0214(8) Uani 1 1 d . . . . .
C10 C 0.3556(4) -0.0648(3) 0.2077(2) 0.0263(11) Uani 1 1 d . . . . .
H10A H 0.3603 -0.0704 0.1636 0.032 Uiso 1 1 calc R . . . .
H10B H 0.4012 -0.1065 0.2356 0.032 Uiso 1 1 calc R . . . .
C11 C 0.2525(4) -0.0806(3) 0.2072(2) 0.0226(10) Uani 1 1 d . . . . .
C12 C 0.1003(4) -0.1280(3) 0.1894(2) 0.0240(10) Uani 1 1 d . . . . .
C13 C 0.0090(4) -0.1708(3) 0.1669(2) 0.0308(11) Uani 1 1 d . . . . .
H13 H 0.0012 -0.2188 0.1400 0.037 Uiso 1 1 calc R . . . .
C14 C -0.0690(4) -0.1399(4) 0.1860(3) 0.0353(12) Uani 1 1 d . . . . .
H14 H -0.1317 -0.1682 0.1725 0.042 Uiso 1 1 calc R . . . .
C15 C -0.0592(4) -0.0685(3) 0.2244(3) 0.0338(12) Uani 1 1 d . . . . .
H15 H -0.1159 -0.0488 0.2354 0.041 Uiso 1 1 calc R . . . .
C16 C 0.0309(4) -0.0255(3) 0.2469(2) 0.0261(10) Uani 1 1 d . . . . .
H16 H 0.0378 0.0232 0.2731 0.031 Uiso 1 1 calc R . . . .
C17 C 0.1103(4) -0.0576(3) 0.2291(2) 0.0235(10) Uani 1 1 d . . . . .
C18 C 0.2148(5) -0.2114(3) 0.1409(3) 0.0344(13) Uani 1 1 d . . . . .
H18A H 0.1859 -0.2638 0.1520 0.041 Uiso 1 1 calc R . . . .
H18B H 0.2886 -0.2181 0.1537 0.041 Uiso 1 1 calc R . . . .
C19 C 0.1742(6) -0.1966(4) 0.0688(3) 0.0548(18) Uani 1 1 d . . . . .
H19A H 0.1916 -0.2443 0.0460 0.066 Uiso 1 1 calc R . . . .
H19B H 0.1010 -0.1907 0.0560 0.066 Uiso 1 1 calc R . . . .
H19C H 0.2036 -0.1451 0.0577 0.066 Uiso 1 1 calc R . . . .
C20 C 0.4921(4) 0.0195(3) 0.2783(2) 0.0239(10) Uani 1 1 d . . . . .
H20A H 0.5347 -0.0147 0.2592 0.029 Uiso 1 1 calc R . . . .
H20B H 0.5215 0.0765 0.2874 0.029 Uiso 1 1 calc R . . . .
C21 C 0.4850(4) -0.0203(3) 0.3384(2) 0.0245(10) Uani 1 1 d . . . . .
C22 C 0.5165(5) -0.0821(3) 0.4328(3) 0.0340(13) Uani 1 1 d . . . . .
C23 C 0.5593(6) -0.1196(3) 0.4920(3) 0.0439(15) Uani 1 1 d . . . . .
H23 H 0.6296 -0.1286 0.5093 0.053 Uiso 1 1 calc R . . . .
C24 C 0.4929(6) -0.1431(4) 0.5245(3) 0.0483(17) Uani 1 1 d . . . . .
H24 H 0.5184 -0.1690 0.5655 0.058 Uiso 1 1 calc R . . . .
C25 C 0.3907(6) -0.1301(4) 0.4991(3) 0.0484(17) Uani 1 1 d . . . . .
H25 H 0.3483 -0.1488 0.5229 0.058 Uiso 1 1 calc R . . . .
C26 C 0.3480(5) -0.0913(3) 0.4408(3) 0.0383(14) Uani 1 1 d . . . . .
H26 H 0.2777 -0.0823 0.4239 0.046 Uiso 1 1 calc R . . . .
C27 C 0.4144(4) -0.0659(3) 0.4080(2) 0.0272(11) Uani 1 1 d . . . . .
C28 C 0.6650(5) -0.0661(4) 0.3877(3) 0.0447(15) Uani 1 1 d . . . . .
H28A H 0.6653 -0.1040 0.3518 0.054 Uiso 1 1 calc R . . . .
H28B H 0.7016 -0.0947 0.4284 0.054 Uiso 1 1 calc R . . . .
C29 C 0.7199(6) 0.0124(5) 0.3822(5) 0.072(2) Uani 1 1 d . . . . .
H29A H 0.7886 -0.0017 0.3834 0.087 Uiso 1 1 calc R . . . .
H29B H 0.6854 0.0405 0.3415 0.087 Uiso 1 1 calc R . . . .
H29C H 0.7218 0.0499 0.4182 0.087 Uiso 1 1 calc R . . . .
C30 C 0.3845(4) 0.0841(3) 0.1790(2) 0.0266(11) Uani 1 1 d . . . . .
H30A H 0.4416 0.1238 0.1929 0.032 Uiso 1 1 calc R . . . .
H30B H 0.3901 0.0525 0.1412 0.032 Uiso 1 1 calc R . . . .
C31 C 0.2884(4) 0.1308(3) 0.1618(2) 0.0241(10) Uani 1 1 d . . . . .
C32 C 0.1631(4) 0.2163(3) 0.1168(2) 0.0267(11) Uani 1 1 d . . . . .
C33 C 0.0956(5) 0.2736(3) 0.0785(3) 0.0355(13) Uani 1 1 d . . . . .
H33 H 0.1046 0.2962 0.0404 0.043 Uiso 1 1 calc R . . . .
C34 C 0.0155(5) 0.2958(4) 0.0984(3) 0.0398(13) Uani 1 1 d . . . . .
H34 H -0.0324 0.3345 0.0733 0.048 Uiso 1 1 calc R . . . .
C35 C 0.0021(4) 0.2630(3) 0.1549(3) 0.0358(12) Uani 1 1 d . . . . .
H35 H -0.0546 0.2798 0.1670 0.043 Uiso 1 1 calc R . . . .
C36 C 0.0694(4) 0.2069(3) 0.1933(2) 0.0295(11) Uani 1 1 d . . . . .
H36 H 0.0608 0.1854 0.2318 0.035 Uiso 1 1 calc R . . . .
C37 C 0.1499(4) 0.1833(3) 0.1732(2) 0.0238(10) Uani 1 1 d . . . . .
C38 C 0.2935(5) 0.1961(4) 0.0574(2) 0.0367(13) Uani 1 1 d . . . . .
H38A H 0.3649 0.1788 0.0709 0.044 Uiso 1 1 calc R . . . .
H38B H 0.2902 0.2567 0.0466 0.044 Uiso 1 1 calc R . . . .
C39 C 0.2352(6) 0.1460(4) -0.0018(3) 0.0485(16) Uani 1 1 d . . . . .
H39A H 0.2640 0.1560 -0.0368 0.058 Uiso 1 1 calc R . . . .
H39B H 0.2393 0.0860 0.0088 0.058 Uiso 1 1 calc R . . . .
H39C H 0.1648 0.1637 -0.0155 0.058 Uiso 1 1 calc R . . . .
S1 S 0.45175(10) 0.27289(7) 0.30103(5) 0.0249(3) Uani 1 1 d . . . . .
F11 F 0.3336(3) 0.3080(3) 0.3693(2) 0.0782(15) Uani 1 1 d . . . . .
F12 F 0.3745(4) 0.4136(3) 0.3230(3) 0.0869(17) Uani 1 1 d . . . . .
F13 F 0.2663(3) 0.3255(3) 0.2678(2) 0.0666(12) Uani 1 1 d . . . . .
O11 O 0.4513(3) 0.3031(3) 0.23906(18) 0.0416(10) Uani 1 1 d . . . . .
O12 O 0.4189(3) 0.1874(2) 0.30175(19) 0.0372(9) Uani 1 1 d . . . . .
O13 O 0.5386(3) 0.2939(2) 0.35369(19) 0.0377(9) Uani 1 1 d . . . . .
C1 C 0.3508(5) 0.3320(4) 0.3161(3) 0.0446(15) Uani 1 1 d . . . . .
S2 S 0.13937(11) 0.10826(8) 0.39838(7) 0.0363(4) Uani 1 1 d . . . . .
F21 F -0.0147(4) 0.1149(4) 0.4411(3) 0.102(2) Uani 1 1 d . . . . .
F22 F 0.0930(7) 0.0081(5) 0.4761(3) 0.163(4) Uani 1 1 d . . . . .
F23 F -0.0115(4) 0.0039(3) 0.3843(3) 0.0890(17) Uani 1 1 d . . . . .
O21 O 0.1897(4) 0.0420(3) 0.3770(2) 0.0570(13) Uani 1 1 d . . . . .
O22 O 0.0798(7) 0.1543(4) 0.3425(3) 0.101(2) Uani 1 1 d . . . . .
O23 O 0.1898(5) 0.1579(5) 0.4504(3) 0.105(3) Uani 1 1 d . . . . .
C2 C 0.0426(8) 0.0578(6) 0.4222(5) 0.081(3) Uani 1 1 d . . . . .
S3 S 0.63480(11) 0.20250(8) 0.19309(6) 0.0329(3) Uani 1 1 d . . . . .
F31 F 0.7502(3) 0.1880(3) 0.1188(2) 0.0768(14) Uani 1 1 d . . . . .
F32 F 0.8229(4) 0.1573(4) 0.2176(3) 0.0923(17) Uani 1 1 d . . . . .
F33 F 0.7181(5) 0.0724(3) 0.1565(4) 0.112(2) Uani 1 1 d . . . . .
O31 O 0.6324(4) 0.1565(3) 0.2493(2) 0.0519(12) Uani 1 1 d . . . . .
O32 O 0.5493(4) 0.1906(3) 0.1375(2) 0.0550(13) Uani 1 1 d . . . . .
O33 O 0.6699(4) 0.2872(2) 0.2053(2) 0.0443(10) Uani 1 1 d . . . . .
C3 C 0.7367(6) 0.1533(4) 0.1706(4) 0.0579(19) Uani 1 1 d . . . . .
N1S N 0.6299(7) 0.4654(5) 0.4477(3) 0.090(3) Uani 1 1 d . . . . .
C1S C 0.5844(6) 0.4228(4) 0.4698(3) 0.0519(18) Uani 1 1 d . . . . .
C2S C 0.5270(7) 0.3702(5) 0.4974(4) 0.071(2) Uani 1 1 d . . . . .
H2SA H 0.4559 0.3748 0.4725 0.085 Uiso 1 1 calc GR . . . .
H2SB H 0.5366 0.3876 0.5420 0.085 Uiso 1 1 calc GR . . . .
H2SC H 0.5490 0.3118 0.4968 0.085 Uiso 1 1 calc GR . . . .
N2S N 0.1072(6) 0.0134(3) 0.0801(2) 0.0535(15) Uani 1 1 d . . . . .
C3S C 0.0263(7) 0.0303(4) 0.0779(3) 0.0473(18) Uani 1 1 d . . . . .
C4S C -0.0748(7) 0.0534(5) 0.0758(3) 0.064(2) Uani 1 1 d . . . . .
H4SA H -0.0737 0.1082 0.0965 0.076 Uiso 1 1 calc GR . . . .
H4SB H -0.1017 0.0109 0.0985 0.076 Uiso 1 1 calc GR . . . .
H4SC H -0.1175 0.0567 0.0308 0.076 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
As N1 2.104(4) . ?
As N12 1.918(4) . ?
As N22 2.194(4) . ?
As N32 2.085(4) . ?
As O12 2.646(4) . ?
As O21 2.795(4) . ?
N1 C10 1.535(5) . ?
N1 C20 1.505(6) . ?
N1 C30 1.515(5) . ?
N11 C11 1.321(6) . ?
N11 C12 1.369(6) . ?
N11 C18 1.489(5) . ?
N12 C11 1.342(6) . ?
N12 C17 1.404(7) . ?
N21 C21 1.341(7) . ?
N21 C22 1.415(6) . ?
N21 C28 1.473(8) . ?
N22 C21 1.313(6) . ?
N22 C27 1.410(6) . ?
N31 C31 1.343(6) . ?
N31 C32 1.392(7) . ?
N31 C38 1.484(5) . ?
N32 C31 1.331(6) . ?
N32 C37 1.397(6) . ?
C10 C11 1.461(7) . ?
C12 C13 1.399(7) . ?
C12 C17 1.397(6) . ?
C13 C14 1.373(8) . ?
C14 C15 1.394(7) . ?
C15 C16 1.387(7) . ?
C16 C17 1.383(7) . ?
C18 C19 1.520(8) . ?
C20 C21 1.487(6) . ?
C22 C23 1.383(8) . ?
C22 C27 1.388(9) . ?
C23 C24 1.383(9) . ?
C24 C25 1.382(10) . ?
C25 C26 1.374(8) . ?
C26 C27 1.398(7) . ?
C28 C29 1.490(10) . ?
C30 C31 1.481(7) . ?
C32 C33 1.392(7) . ?
C32 C37 1.401(6) . ?
C33 C34 1.369(8) . ?
C34 C35 1.404(8) . ?
C35 C36 1.378(8) . ?
C36 C37 1.383(7) . ?
C38 C39 1.525(8) . ?
S1 O11 1.434(4) . ?
S1 O12 1.438(4) . ?
S1 O13 1.432(4) . ?
S1 C1 1.811(6) . ?
F11 C1 1.314(7) . ?
F12 C1 1.338(8) . ?
F13 C1 1.323(8) . ?
S2 O21 1.425(5) . ?
S2 O22 1.447(6) . ?
S2 O23 1.385(5) . ?
S2 C2 1.786(9) . ?
F21 C2 1.357(9) . ?
F22 C2 1.412(13) . ?
F23 C2 1.269(9) . ?
S3 O31 1.439(4) . ?
S3 O32 1.431(5) . ?
S3 O33 1.432(4) . ?
S3 C3 1.824(7) . ?
F31 C3 1.323(8) . ?
F32 C3 1.323(9) . ?
F33 C3 1.332(8) . ?
N1S C1S 1.135(9) . ?
C1S C2S 1.417(9) . ?
N2S C3S 1.150(9) . ?
C3S C4S 1.450(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 As N22 74.00(14) . . ?
N1 As O12 76.19(13) . . ?
N1 As O21 154.58(14) . . ?
N12 As N1 83.21(15) . . ?
N12 As N22 90.88(16) . . ?
N12 As N32 85.69(16) . . ?
N12 As O12 156.09(13) . . ?
N12 As O21 86.33(15) . . ?
N22 As O12 94.93(14) . . ?
N22 As O21 83.09(14) . . ?
N32 As N1 79.10(14) . . ?
N32 As N22 153.10(14) . . ?
N32 As O12 78.68(14) . . ?
N32 As O21 123.18(15) . . ?
O12 As O21 117.37(14) . . ?
C10 N1 As 107.5(3) . . ?
C20 N1 As 109.2(3) . . ?
C20 N1 C10 107.6(4) . . ?
C20 N1 C30 108.6(4) . . ?
C30 N1 As 112.5(3) . . ?
C30 N1 C10 111.2(3) . . ?
C11 N11 C12 108.3(4) . . ?
C11 N11 C18 125.3(4) . . ?
C12 N11 C18 126.2(4) . . ?
C11 N12 As 116.2(3) . . ?
C11 N12 C17 107.8(4) . . ?
C17 N12 As 135.9(3) . . ?
C21 N21 C22 106.0(5) . . ?
C21 N21 C28 127.5(5) . . ?
C22 N21 C28 126.0(5) . . ?
C21 N22 As 110.7(3) . . ?
C21 N22 C27 106.1(4) . . ?
C27 N22 As 139.1(3) . . ?
C31 N31 C32 107.0(4) . . ?
C31 N31 C38 126.7(4) . . ?
C32 N31 C38 126.3(4) . . ?
C31 N32 As 114.6(3) . . ?
C31 N32 C37 107.1(4) . . ?
C37 N32 As 137.7(3) . . ?
C11 C10 N1 109.2(4) . . ?
N11 C11 N12 110.7(4) . . ?
N11 C11 C10 129.3(4) . . ?
N12 C11 C10 120.0(4) . . ?
N11 C12 C13 130.9(4) . . ?
N11 C12 C17 108.1(4) . . ?
C17 C12 C13 120.9(5) . . ?
C14 C13 C12 116.5(5) . . ?
C13 C14 C15 122.3(5) . . ?
C16 C15 C14 121.7(5) . . ?
C17 C16 C15 116.2(5) . . ?
C12 C17 N12 105.2(4) . . ?
C16 C17 N12 132.4(4) . . ?
C16 C17 C12 122.3(5) . . ?
N11 C18 C19 110.7(4) . . ?
C21 C20 N1 106.1(4) . . ?
N21 C21 C20 127.1(4) . . ?
N22 C21 N21 113.5(4) . . ?
N22 C21 C20 119.3(4) . . ?
C23 C22 N21 130.8(6) . . ?
C23 C22 C27 122.8(5) . . ?
C27 C22 N21 106.4(5) . . ?
C22 C23 C24 115.5(6) . . ?
C25 C24 C23 122.1(6) . . ?
C26 C25 C24 122.7(6) . . ?
C25 C26 C27 115.9(6) . . ?
C22 C27 N22 107.9(4) . . ?
C22 C27 C26 121.0(5) . . ?
C26 C27 N22 131.1(5) . . ?
N21 C28 C29 114.4(5) . . ?
C31 C30 N1 108.0(4) . . ?
N31 C31 C30 127.0(4) . . ?
N32 C31 N31 111.9(4) . . ?
N32 C31 C30 121.0(4) . . ?
N31 C32 C33 131.4(4) . . ?
N31 C32 C37 107.0(4) . . ?
C33 C32 C37 121.6(5) . . ?
C34 C33 C32 116.7(5) . . ?
C33 C34 C35 121.8(5) . . ?
C36 C35 C34 121.6(5) . . ?
C35 C36 C37 117.0(5) . . ?
N32 C37 C32 107.0(4) . . ?
C36 C37 N32 131.8(4) . . ?
C36 C37 C32 121.2(5) . . ?
N31 C38 C39 110.7(4) . . ?
O11 S1 O12 114.8(2) . . ?
O11 S1 C1 102.7(3) . . ?
O12 S1 C1 102.7(3) . . ?
O13 S1 O11 115.8(2) . . ?
O13 S1 O12 114.0(2) . . ?
O13 S1 C1 104.5(3) . . ?
S1 O12 As 157.1(3) . . ?
F11 C1 S1 112.1(5) . . ?
F11 C1 F12 106.8(5) . . ?
F11 C1 F13 108.6(6) . . ?
F12 C1 S1 110.1(5) . . ?
F13 C1 S1 111.8(4) . . ?
F13 C1 F12 107.2(6) . . ?
O21 S2 O22 108.2(3) . . ?
O21 S2 C2 105.1(4) . . ?
O22 S2 C2 100.5(5) . . ?
O23 S2 O21 120.8(4) . . ?
O23 S2 O22 114.7(5) . . ?
O23 S2 C2 105.0(4) . . ?
S2 O21 As 124.1(3) . . ?
F21 C2 S2 111.2(6) . . ?
F21 C2 F22 108.2(7) . . ?
F22 C2 S2 105.4(7) . . ?
F23 C2 S2 117.9(5) . . ?
F23 C2 F21 111.1(8) . . ?
F23 C2 F22 102.0(8) . . ?
O31 S3 C3 103.7(3) . . ?
O32 S3 O31 115.0(3) . . ?
O32 S3 O33 115.6(3) . . ?
O32 S3 C3 103.6(3) . . ?
O33 S3 O31 114.7(3) . . ?
O33 S3 C3 101.7(3) . . ?
F31 C3 S3 112.4(5) . . ?
F31 C3 F33 106.0(7) . . ?
F32 C3 S3 111.9(5) . . ?
F32 C3 F31 107.9(6) . . ?
F32 C3 F33 107.1(7) . . ?
F33 C3 S3 111.3(5) . . ?
N1S C1S C2S 179.5(10) . . ?
N2S C3S C4S 178.8(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As N1 C10 C11 20.3(4) . . . . ?
As N1 C20 C21 42.0(4) . . . . ?
As N1 C30 C31 -22.6(5) . . . . ?
As N12 C11 N11 -178.0(3) . . . . ?
As N12 C11 C10 1.3(6) . . . . ?
As N12 C17 C12 177.1(3) . . . . ?
As N12 C17 C16 0.8(8) . . . . ?
As N22 C21 N21 161.9(3) . . . . ?
As N22 C21 C20 -18.0(5) . . . . ?
As N22 C27 C22 -153.0(4) . . . . ?
As N22 C27 C26 29.3(8) . . . . ?
As N32 C31 N31 -173.2(3) . . . . ?
As N32 C31 C30 3.3(6) . . . . ?
As N32 C37 C32 170.8(4) . . . . ?
As N32 C37 C36 -8.4(8) . . . . ?
N1 C10 C11 N11 163.8(4) . . . . ?
N1 C10 C11 N12 -15.4(6) . . . . ?
N1 C20 C21 N21 165.2(4) . . . . ?
N1 C20 C21 N22 -15.0(6) . . . . ?
N1 C30 C31 N31 -171.1(4) . . . . ?
N1 C30 C31 N32 12.9(6) . . . . ?
N11 C12 C13 C14 -176.2(5) . . . . ?
N11 C12 C17 N12 -1.4(5) . . . . ?
N11 C12 C17 C16 175.4(4) . . . . ?
N21 C22 C23 C24 -178.0(5) . . . . ?
N21 C22 C27 N22 -1.2(5) . . . . ?
N21 C22 C27 C26 176.8(5) . . . . ?
N31 C32 C33 C34 -178.7(5) . . . . ?
N31 C32 C37 N32 -0.9(5) . . . . ?
N31 C32 C37 C36 178.3(4) . . . . ?
C10 N1 C20 C21 -74.5(4) . . . . ?
C10 N1 C30 C31 98.2(4) . . . . ?
C11 N11 C12 C13 177.0(5) . . . . ?
C11 N11 C12 C17 0.3(5) . . . . ?
C11 N11 C18 C19 -103.9(6) . . . . ?
C11 N12 C17 C12 1.9(5) . . . . ?
C11 N12 C17 C16 -174.4(5) . . . . ?
C12 N11 C11 N12 0.9(5) . . . . ?
C12 N11 C11 C10 -178.4(5) . . . . ?
C12 N11 C18 C19 82.7(6) . . . . ?
C12 C13 C14 C15 1.5(8) . . . . ?
C13 C12 C17 N12 -178.4(4) . . . . ?
C13 C12 C17 C16 -1.7(7) . . . . ?
C13 C14 C15 C16 -1.5(9) . . . . ?
C14 C15 C16 C17 0.0(8) . . . . ?
C15 C16 C17 N12 177.4(5) . . . . ?
C15 C16 C17 C12 1.6(7) . . . . ?
C17 N12 C11 N11 -1.8(5) . . . . ?
C17 N12 C11 C10 177.6(4) . . . . ?
C17 C12 C13 C14 0.1(7) . . . . ?
C18 N11 C11 N12 -173.5(4) . . . . ?
C18 N11 C11 C10 7.2(8) . . . . ?
C18 N11 C12 C13 -8.6(8) . . . . ?
C18 N11 C12 C17 174.7(4) . . . . ?
C20 N1 C10 C11 137.8(4) . . . . ?
C20 N1 C30 C31 -143.6(4) . . . . ?
C21 N21 C22 C23 -178.7(5) . . . . ?
C21 N21 C22 C27 1.0(5) . . . . ?
C21 N21 C28 C29 62.3(8) . . . . ?
C21 N22 C27 C22 0.9(5) . . . . ?
C21 N22 C27 C26 -176.8(5) . . . . ?
C22 N21 C21 N22 -0.5(6) . . . . ?
C22 N21 C21 C20 179.3(5) . . . . ?
C22 N21 C28 C29 -126.6(7) . . . . ?
C22 C23 C24 C25 0.2(9) . . . . ?
C23 C22 C27 N22 178.6(5) . . . . ?
C23 C22 C27 C26 -3.5(8) . . . . ?
C23 C24 C25 C26 -1.6(10) . . . . ?
C24 C25 C26 C27 0.5(9) . . . . ?
C25 C26 C27 N22 179.4(5) . . . . ?
C25 C26 C27 C22 2.0(8) . . . . ?
C27 N22 C21 N21 -0.2(5) . . . . ?
C27 N22 C21 C20 179.9(4) . . . . ?
C27 C22 C23 C24 2.3(8) . . . . ?
C28 N21 C21 N22 172.0(5) . . . . ?
C28 N21 C21 C20 -8.2(8) . . . . ?
C28 N21 C22 C23 8.6(9) . . . . ?
C28 N21 C22 C27 -171.6(5) . . . . ?
C30 N1 C10 C11 -103.3(4) . . . . ?
C30 N1 C20 C21 165.0(4) . . . . ?
C31 N31 C32 C33 179.1(5) . . . . ?
C31 N31 C32 C37 0.5(5) . . . . ?
C31 N31 C38 C39 100.6(6) . . . . ?
C31 N32 C37 C32 1.1(5) . . . . ?
C31 N32 C37 C36 -178.1(5) . . . . ?
C32 N31 C31 N32 0.2(5) . . . . ?
C32 N31 C31 C30 -176.0(5) . . . . ?
C32 N31 C38 C39 -75.5(6) . . . . ?
C32 C33 C34 C35 0.4(9) . . . . ?
C33 C32 C37 N32 -179.7(5) . . . . ?
C33 C32 C37 C36 -0.4(8) . . . . ?
C33 C34 C35 C36 0.3(9) . . . . ?
C34 C35 C36 C37 -1.0(8) . . . . ?
C35 C36 C37 N32 -179.9(5) . . . . ?
C35 C36 C37 C32 1.1(7) . . . . ?
C37 N32 C31 N31 -0.8(5) . . . . ?
C37 N32 C31 C30 175.7(4) . . . . ?
C37 C32 C33 C34 -0.3(8) . . . . ?
C38 N31 C31 N32 -176.5(4) . . . . ?
C38 N31 C31 C30 7.3(8) . . . . ?
C38 N31 C32 C33 -4.2(9) . . . . ?
C38 N31 C32 C37 177.2(5) . . . . ?
O11 S1 O12 As -79.3(6) . . . . ?
O11 S1 C1 F11 174.8(5) . . . . ?
O11 S1 C1 F12 -66.4(5) . . . . ?
O11 S1 C1 F13 52.7(5) . . . . ?
O12 S1 C1 F11 55.4(5) . . . . ?
O12 S1 C1 F12 174.2(5) . . . . ?
O12 S1 C1 F13 -66.8(5) . . . . ?
O13 S1 O12 As 143.8(6) . . . . ?
O13 S1 C1 F11 -63.9(5) . . . . ?
O13 S1 C1 F12 54.8(5) . . . . ?
O13 S1 C1 F13 173.9(4) . . . . ?
C1 S1 O12 As 31.4(7) . . . . ?
O21 S2 C2 F21 -177.2(6) . . . . ?
O21 S2 C2 F22 65.8(6) . . . . ?
O21 S2 C2 F23 -47.1(10) . . . . ?
O22 S2 O21 As 45.6(5) . . . . ?
O22 S2 C2 F21 -64.9(7) . . . . ?
O22 S2 C2 F22 178.1(6) . . . . ?
O22 S2 C2 F23 65.1(9) . . . . ?
O23 S2 O21 As -89.6(5) . . . . ?
O23 S2 C2 F21 54.4(9) . . . . ?
O23 S2 C2 F22 -62.6(7) . . . . ?
O23 S2 C2 F23 -175.6(9) . . . . ?
C2 S2 O21 As 152.2(4) . . . . ?
O31 S3 C3 F31 179.9(5) . . . . ?
O31 S3 C3 F32 -58.5(6) . . . . ?
O31 S3 C3 F33 61.2(7) . . . . ?
O32 S3 C3 F31 59.5(6) . . . . ?
O32 S3 C3 F32 -179.0(5) . . . . ?
O32 S3 C3 F33 -59.3(7) . . . . ?
O33 S3 C3 F31 -60.8(6) . . . . ?
O33 S3 C3 F32 60.8(6) . . . . ?
O33 S3 C3 F33 -179.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN diethylether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_as606_p21n
_database_code_depnum_ccdc_archive 'CCDC 1578585'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;
_audit_creation_date             2017-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H18 N7 P), C2 H3 N'
_chemical_formula_sum            'C50 H39 N15 P2'
_chemical_formula_weight         911.90
_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'
N N 0.0061 0.0033 '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'

_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                   13.0553(5)
_cell_length_b                   25.1646(12)
_cell_length_c                   14.6359(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.6194(15)
_cell_angle_gamma                90
_cell_volume                     4371.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9068
_cell_measurement_temperature    140.0
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0604 before and 0.0563 after correction. The Ratio of minimum to maximum transmission is 0.9529. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            206509
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         2.871
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9215
_reflns_number_total             10847
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         10847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.094
_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)+(0.0377P)²+2.6112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0988
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C1'(H1'A,H1'B), C3'(H3'A,H3'B),
 C2'(H2'A,H2'B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C23(H23), C14(H14), C8(H8), C16(H16), C20(H20), C9(H9), C15(H15),
 C22(H22), C11(H11), C21(H21), C10(H10), C11'(H11'), C10'(H10'), C9'(H9'),
 C8'(H8'), C20'(H20'), C21'(H21'), C23'(H23'), C22'(H22'), C17'(H17'),
 C14'(H14'), C15'(H15'), C16'(H16')
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.57414(3) 0.73333(2) 0.42481(2) 0.01537(7) Uani 1 1 d . . . . .
P2 P 0.43761(3) 0.94522(2) 0.70879(3) 0.01942(8) Uani 1 1 d . . . . .
N2 N 0.54384(9) 0.66991(4) 0.45157(8) 0.0169(2) Uani 1 1 d . . . . .
N1 N 0.62306(10) 0.76969(4) 0.53389(8) 0.0190(2) Uani 1 1 d . . . . .
N7 N 0.41749(11) 0.73350(5) 0.51972(10) 0.0251(3) Uani 1 1 d . . . . .
N3 N 0.44605(9) 0.76064(4) 0.34858(8) 0.0184(2) Uani 1 1 d . . . . .
C24 C 0.43839(11) 0.78710(5) 0.26109(10) 0.0191(3) Uani 1 1 d . . . . .
N5 N 0.48444(10) 0.59493(5) 0.50026(10) 0.0249(2) Uani 1 1 d . . . . .
C18 C 0.58379(10) 0.62658(5) 0.41427(9) 0.0166(2) Uani 1 1 d . . . . .
C13 C 0.54496(11) 0.58085(5) 0.44407(10) 0.0201(3) Uani 1 1 d . . . . .
N4 N 0.64975(12) 0.82158(5) 0.66882(9) 0.0294(3) Uani 1 1 d . . . . .
C17 C 0.64969(11) 0.62433(5) 0.36007(10) 0.0197(3) Uani 1 1 d . . . . .
H17 H 0.677360 0.655578 0.341649 0.024 Uiso 1 1 calc R . . . .
C1 C 0.43941(15) 0.68049(6) 0.56084(12) 0.0293(3) Uani 1 1 d . . . . .
H1A H 0.368639 0.664553 0.557582 0.035 Uiso 1 1 calc R . . . .
H1B H 0.493840 0.681991 0.632259 0.035 Uiso 1 1 calc R . . . .
C23 C 0.51449(12) 0.79168(5) 0.21740(10) 0.0236(3) Uani 1 1 d . . . . .
H23 H 0.586673 0.775406 0.246191 0.028 Uiso 1 1 calc R . . . .
C7 C 0.72919(11) 0.79460(5) 0.56312(10) 0.0211(3) Uani 1 1 d . . . . .
C19 C 0.33175(11) 0.81056(5) 0.21985(11) 0.0233(3) Uani 1 1 d . . . . .
C12 C 0.74386(13) 0.82599(5) 0.64671(11) 0.0270(3) Uani 1 1 d . . . . .
C5 C 0.48627(12) 0.64673(5) 0.50304(11) 0.0216(3) Uani 1 1 d . . . . .
C14 C 0.56819(12) 0.53042(5) 0.41688(11) 0.0256(3) Uani 1 1 d . . . . .
H14 H 0.541218 0.499108 0.435779 0.031 Uiso 1 1 calc R . . . .
C4 C 0.58140(13) 0.78974(5) 0.60129(10) 0.0240(3) Uani 1 1 d . . . . .
C8 C 0.80734(12) 0.79330(6) 0.52167(11) 0.0263(3) Uani 1 1 d . . . . .
H8 H 0.797484 0.771107 0.466114 0.032 Uiso 1 1 calc R . . . .
C6 C 0.34174(11) 0.76914(5) 0.35177(11) 0.0232(3) Uani 1 1 d . . . . .
C16 C 0.67282(12) 0.57404(6) 0.33436(10) 0.0232(3) Uani 1 1 d . . . . .
H16 H 0.717560 0.570812 0.297453 0.028 Uiso 1 1 calc R . . . .
C20 C 0.29975(13) 0.84168(6) 0.13363(11) 0.0310(3) Uani 1 1 d . . . . .
H20 H 0.228903 0.859241 0.106363 0.037 Uiso 1 1 calc R . . . .
C2 C 0.46405(14) 0.77728(6) 0.58836(12) 0.0299(3) Uani 1 1 d . . . . .
H2A H 0.464778 0.768138 0.654417 0.036 Uiso 1 1 calc R . . . .
H2B H 0.415859 0.809036 0.562324 0.036 Uiso 1 1 calc R . . . .
C9 C 0.90069(13) 0.82612(7) 0.56564(13) 0.0350(4) Uani 1 1 d . . . . .
H9 H 0.955252 0.827116 0.538448 0.042 Uiso 1 1 calc R . . . .
C3 C 0.31487(13) 0.74266(6) 0.43028(13) 0.0315(3) Uani 1 1 d . . . . .
H3A H 0.263214 0.765376 0.447075 0.038 Uiso 1 1 calc R . . . .
H3B H 0.276642 0.708373 0.404316 0.038 Uiso 1 1 calc R . . . .
C15 C 0.63187(12) 0.52787(6) 0.36146(11) 0.0260(3) Uani 1 1 d . . . . .
H15 H 0.648197 0.494193 0.341357 0.031 Uiso 1 1 calc R . . . .
C22 C 0.47935(14) 0.82126(6) 0.12962(11) 0.0308(3) Uani 1 1 d . . . . .
H22 H 0.527793 0.824646 0.096284 0.037 Uiso 1 1 calc R . . . .
C11 C 0.83943(15) 0.85769(6) 0.69119(12) 0.0363(4) Uani 1 1 d . . . . .
H11 H 0.851314 0.878613 0.748772 0.044 Uiso 1 1 calc R . . . .
C21 C 0.37371(14) 0.84627(6) 0.08907(12) 0.0347(4) Uani 1 1 d . . . . .
H21 H 0.352758 0.866825 0.029562 0.042 Uiso 1 1 calc R . . . .
C10 C 0.91631(14) 0.85776(7) 0.64902(14) 0.0402(4) Uani 1 1 d . . . . .
H10 H 0.981181 0.879744 0.677188 0.048 Uiso 1 1 calc R . . . .
N3' N 0.42403(10) 0.99896(5) 0.77605(9) 0.0217(2) Uani 1 1 d . . . . .
N1' N 0.54353(9) 0.95914(4) 0.67226(8) 0.0187(2) Uani 1 1 d . . . . .
N2' N 0.48953(10) 0.89495(5) 0.79617(9) 0.0219(2) Uani 1 1 d . . . . .
N5' N 0.59540(12) 0.83588(5) 0.91520(10) 0.0300(3) Uani 1 1 d . . . . .
N6' N 0.44099(11) 1.06339(5) 0.88985(10) 0.0287(3) Uani 1 1 d . . . . .
C18' C 0.42304(13) 0.84894(5) 0.78317(11) 0.0238(3) Uani 1 1 d . . . . .
C12' C 0.53099(11) 0.94087(5) 0.57689(10) 0.0188(2) Uani 1 1 d . . . . .
C4' C 0.65398(11) 0.97881(5) 0.71699(10) 0.0208(3) Uani 1 1 d . . . . .
C6' C 0.48982(13) 1.02349(6) 0.86771(11) 0.0243(3) Uani 1 1 d . . . . .
C19' C 0.32115(12) 1.02731(5) 0.73924(11) 0.0238(3) Uani 1 1 d . . . . .
C5' C 0.59229(12) 0.88283(6) 0.87631(11) 0.0244(3) Uani 1 1 d . . . . .
N4' N 0.70937(10) 0.97387(5) 0.66181(9) 0.0230(2) Uani 1 1 d . . . . .
C11' C 0.44091(12) 0.91750(5) 0.49816(11) 0.0239(3) Uani 1 1 d . . . . .
H11' H 0.370127 0.912246 0.500781 0.029 Uiso 1 1 calc R . . . .
C7' C 0.63471(12) 0.94965(5) 0.57325(10) 0.0210(3) Uani 1 1 d . . . . .
C10' C 0.45991(14) 0.90222(6) 0.41537(11) 0.0292(3) Uani 1 1 d . . . . .
H10' H 0.400139 0.886491 0.359506 0.035 Uiso 1 1 calc R . . . .
C9' C 0.56427(15) 0.90928(6) 0.41176(11) 0.0310(3) Uani 1 1 d . . . . .
H9' H 0.574513 0.897520 0.354446 0.037 Uiso 1 1 calc R . . . .
C8' C 0.65304(14) 0.93316(6) 0.49037(11) 0.0278(3) Uani 1 1 d . . . . .
H8' H 0.723983 0.938125 0.487910 0.033 Uiso 1 1 calc R . . . .
C24' C 0.33526(13) 1.06718(6) 0.81010(12) 0.0275(3) Uani 1 1 d . . . . .
C20' C 0.22151(12) 1.02102(6) 0.65349(13) 0.0300(3) Uani 1 1 d . . . . .
H20' H 0.211355 0.992964 0.607075 0.036 Uiso 1 1 calc R . . . .
C21' C 0.13720(13) 1.05838(7) 0.63962(15) 0.0379(4) Uani 1 1 d . . . . .
H21' H 0.067793 1.055875 0.581784 0.045 Uiso 1 1 calc R . . . .
C23' C 0.25004(14) 1.10441(6) 0.79491(15) 0.0366(4) Uani 1 1 d . . . . .
H23' H 0.259257 1.131963 0.842081 0.044 Uiso 1 1 calc R . . . .
C22' C 0.15218(14) 1.09940(7) 0.70859(16) 0.0411(4) Uani 1 1 d . . . . .
H22' H 0.093317 1.124467 0.695559 0.049 Uiso 1 1 calc R . . . .
C17' C 0.31457(13) 0.83637(6) 0.71350(12) 0.0284(3) Uani 1 1 d . . . . .
H17' H 0.269445 0.861128 0.664146 0.034 Uiso 1 1 calc R . . . .
C13' C 0.49024(14) 0.81321(6) 0.85736(12) 0.0289(3) Uani 1 1 d . . . . .
C14' C 0.44946(17) 0.76248(6) 0.86259(15) 0.0395(4) Uani 1 1 d . . . . .
H14' H 0.493989 0.737701 0.912215 0.047 Uiso 1 1 calc R . . . .
C15' C 0.34213(17) 0.74946(7) 0.79318(15) 0.0417(4) Uani 1 1 d . . . . .
H15' H 0.312919 0.715139 0.795354 0.050 Uiso 1 1 calc R . . . .
C16' C 0.27585(16) 0.78557(6) 0.72010(14) 0.0365(4) Uani 1 1 d . . . . .
H16' H 0.202554 0.775258 0.673739 0.044 Uiso 1 1 calc R . . . .
N7' N 0.65070(10) 0.97371(5) 0.87764(9) 0.0234(2) Uani 1 1 d . . . . .
C1' C 0.69673(12) 1.00312(6) 0.81889(11) 0.0257(3) Uani 1 1 d . . . . .
H1'A H 0.780069 1.001660 0.851298 0.031 Uiso 1 1 calc R . . . .
H1'B H 0.673225 1.040804 0.813810 0.031 Uiso 1 1 calc R . . . .
C3' C 0.60310(13) 1.00251(7) 0.93511(11) 0.0292(3) Uani 1 1 d . . . . .
H3'A H 0.653365 1.032354 0.970530 0.035 Uiso 1 1 calc R . . . .
H3'B H 0.596194 0.978760 0.986177 0.035 Uiso 1 1 calc R . . . .
C2' C 0.68987(12) 0.92030(6) 0.90776(12) 0.0288(3) Uani 1 1 d . . . . .
H2'A H 0.732819 0.918866 0.981652 0.035 Uiso 1 1 calc R . . . .
H2'B H 0.740849 0.909518 0.876477 0.035 Uiso 1 1 calc R . . . .
N6 N 0.27325(10) 0.79847(5) 0.27815(10) 0.0265(3) Uani 1 1 d . . . . .
C25 C 0.62963(16) 0.58590(8) 0.79429(16) 0.0447(4) Uani 1 1 d . . . . .
H25A H 0.671286 0.552279 0.808640 0.067 Uiso 1 1 calc GR . . . .
H25B H 0.661872 0.610332 0.761157 0.067 Uiso 1 1 calc GR . . . .
H25C H 0.550341 0.579249 0.750041 0.067 Uiso 1 1 calc GR . . . .
C26 C 0.63757(15) 0.60918(10) 0.88698(18) 0.0529(5) Uani 1 1 d . . . . .
N8 N 0.64361(18) 0.62787(13) 0.95981(19) 0.0934(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N2 1.7281(11) . ?
P1 N1 1.7159(11) . ?
P1 N3 1.7201(11) . ?
P2 N3' 1.7246(12) . ?
P2 N1' 1.7137(11) . ?
P2 N2' 1.7242(12) . ?
N2 C18 1.4128(16) . ?
N2 C5 1.3945(17) . ?
N1 C7 1.4149(17) . ?
N1 C4 1.4038(17) . ?
N7 C1 1.4423(18) . ?
N7 C2 1.4433(19) . ?
N7 C3 1.449(2) . ?
N3 C24 1.4094(17) . ?
N3 C6 1.3984(17) . ?
C24 C23 1.392(2) . ?
C24 C19 1.3967(19) . ?
N5 C13 1.4027(18) . ?
N5 C5 1.3041(17) . ?
C18 C13 1.3986(18) . ?
C18 C17 1.3933(18) . ?
C13 C14 1.4005(18) . ?
N4 C12 1.399(2) . ?
N4 C4 1.2964(19) . ?
C17 C16 1.3889(18) . ?
C1 C5 1.4977(19) . ?
C23 C22 1.387(2) . ?
C7 C12 1.401(2) . ?
C7 C8 1.388(2) . ?
C19 C20 1.393(2) . ?
C19 N6 1.395(2) . ?
C12 C11 1.393(2) . ?
C14 C15 1.384(2) . ?
C4 C2 1.497(2) . ?
C8 C9 1.389(2) . ?
C6 C3 1.491(2) . ?
C6 N6 1.3047(19) . ?
C16 C15 1.404(2) . ?
C20 C21 1.377(3) . ?
C9 C10 1.399(3) . ?
C22 C21 1.403(2) . ?
C11 C10 1.380(3) . ?
N3' C6' 1.3995(19) . ?
N3' C19' 1.4144(17) . ?
N1' C12' 1.4128(17) . ?
N1' C4' 1.4023(17) . ?
N2' C18' 1.4118(18) . ?
N2' C5' 1.3991(18) . ?
N5' C5' 1.3048(19) . ?
N5' C13' 1.400(2) . ?
N6' C6' 1.3007(19) . ?
N6' C24' 1.391(2) . ?
C18' C17' 1.394(2) . ?
C18' C13' 1.401(2) . ?
C12' C11' 1.3884(19) . ?
C12' C7' 1.3948(19) . ?
C4' N4' 1.2951(18) . ?
C4' C1' 1.4888(19) . ?
C6' C3' 1.491(2) . ?
C19' C24' 1.399(2) . ?
C19' C20' 1.390(2) . ?
C5' C2' 1.495(2) . ?
N4' C7' 1.3960(18) . ?
C11' C10' 1.389(2) . ?
C7' C8' 1.394(2) . ?
C10' C9' 1.397(2) . ?
C9' C8' 1.385(2) . ?
C24' C23' 1.400(2) . ?
C20' C21' 1.397(2) . ?
C21' C22' 1.400(3) . ?
C23' C22' 1.378(3) . ?
C17' C16' 1.393(2) . ?
C13' C14' 1.397(2) . ?
C14' C15' 1.384(3) . ?
C15' C16' 1.396(3) . ?
N7' C1' 1.4417(18) . ?
N7' C3' 1.4331(18) . ?
N7' C2' 1.4404(18) . ?
C25 C26 1.441(3) . ?
C26 N8 1.137(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 N2 108.25(5) . . ?
N1 P1 N3 105.96(6) . . ?
N3 P1 N2 105.28(5) . . ?
N1' P2 N3' 107.82(6) . . ?
N1' P2 N2' 105.21(6) . . ?
N2' P2 N3' 104.71(6) . . ?
C18 N2 P1 117.97(9) . . ?
C5 N2 P1 137.28(9) . . ?
C5 N2 C18 104.75(10) . . ?
C7 N1 P1 117.10(9) . . ?
C4 N1 P1 137.95(10) . . ?
C4 N1 C7 104.22(11) . . ?
C1 N7 C2 117.56(13) . . ?
C1 N7 C3 118.17(13) . . ?
C2 N7 C3 118.04(12) . . ?
C24 N3 P1 117.38(9) . . ?
C6 N3 P1 137.44(10) . . ?
C6 N3 C24 104.86(11) . . ?
C23 C24 N3 131.47(12) . . ?
C23 C24 C19 122.69(13) . . ?
C19 C24 N3 105.84(12) . . ?
C5 N5 C13 105.26(11) . . ?
C13 C18 N2 105.93(11) . . ?
C17 C18 N2 131.78(12) . . ?
C17 C18 C13 122.28(12) . . ?
C18 C13 N5 109.93(11) . . ?
C18 C13 C14 120.50(13) . . ?
C14 C13 N5 129.57(13) . . ?
C4 N4 C12 105.33(12) . . ?
C16 C17 C18 116.54(12) . . ?
N7 C1 C5 110.23(12) . . ?
C22 C23 C24 116.48(14) . . ?
C12 C7 N1 105.92(13) . . ?
C8 C7 N1 131.54(13) . . ?
C8 C7 C12 122.49(13) . . ?
C20 C19 C24 119.86(14) . . ?
C20 C19 N6 129.97(14) . . ?
N6 C19 C24 110.15(12) . . ?
N4 C12 C7 110.09(13) . . ?
C11 C12 N4 129.72(15) . . ?
C11 C12 C7 120.08(16) . . ?
N2 C5 C1 120.45(12) . . ?
N5 C5 N2 114.10(12) . . ?
N5 C5 C1 125.32(12) . . ?
C15 C14 C13 117.56(13) . . ?
N1 C4 C2 120.78(13) . . ?
N4 C4 N1 114.38(14) . . ?
N4 C4 C2 124.70(13) . . ?
C7 C8 C9 116.53(15) . . ?
N3 C6 C3 120.15(12) . . ?
N6 C6 N3 113.63(13) . . ?
N6 C6 C3 126.08(13) . . ?
C17 C16 C15 121.76(13) . . ?
C21 C20 C19 118.12(14) . . ?
N7 C2 C4 111.11(12) . . ?
C8 C9 C10 121.57(17) . . ?
N7 C3 C6 109.97(12) . . ?
C14 C15 C16 121.32(13) . . ?
C23 C22 C21 121.34(15) . . ?
C10 C11 C12 117.93(15) . . ?
C20 C21 C22 121.45(14) . . ?
C11 C10 C9 121.37(15) . . ?
C6' N3' P2 136.48(10) . . ?
C6' N3' C19' 104.41(12) . . ?
C19' N3' P2 119.02(10) . . ?
C12' N1' P2 117.73(9) . . ?
C4' N1' P2 137.13(10) . . ?
C4' N1' C12' 104.45(11) . . ?
C18' N2' P2 118.17(10) . . ?
C5' N2' P2 136.48(10) . . ?
C5' N2' C18' 104.78(12) . . ?
C5' N5' C13' 105.12(13) . . ?
C6' N6' C24' 105.19(13) . . ?
C17' C18' N2' 131.69(14) . . ?
C17' C18' C13' 122.60(14) . . ?
C13' C18' N2' 105.70(13) . . ?
C11' C12' N1' 131.86(12) . . ?
C11' C12' C7' 122.38(13) . . ?
C7' C12' N1' 105.75(12) . . ?
N1' C4' C1' 119.75(12) . . ?
N4' C4' N1' 114.07(12) . . ?
N4' C4' C1' 126.19(13) . . ?
N3' C6' C3' 121.42(12) . . ?
N6' C6' N3' 114.24(13) . . ?
N6' C6' C3' 124.23(14) . . ?
C24' C19' N3' 105.58(13) . . ?
C20' C19' N3' 132.03(14) . . ?
C20' C19' C24' 122.39(14) . . ?
N2' C5' C2' 121.14(12) . . ?
N5' C5' N2' 114.07(14) . . ?
N5' C5' C2' 124.69(14) . . ?
C4' N4' C7' 105.40(11) . . ?
C12' C11' C10' 116.37(14) . . ?
C12' C7' N4' 110.31(12) . . ?
C8' C7' C12' 120.49(13) . . ?
C8' C7' N4' 129.16(13) . . ?
C11' C10' C9' 121.97(14) . . ?
C8' C9' C10' 121.05(14) . . ?
C9' C8' C7' 117.69(14) . . ?
N6' C24' C19' 110.56(12) . . ?
N6' C24' C23' 128.65(16) . . ?
C19' C24' C23' 120.79(16) . . ?
C19' C20' C21' 116.05(16) . . ?
C20' C21' C22' 121.80(17) . . ?
C22' C23' C24' 117.15(17) . . ?
C23' C22' C21' 121.75(15) . . ?
C16' C17' C18' 116.43(16) . . ?
N5' C13' C18' 110.30(13) . . ?
C14' C13' N5' 129.74(16) . . ?
C14' C13' C18' 119.92(16) . . ?
C15' C14' C13' 117.92(17) . . ?
C14' C15' C16' 121.55(15) . . ?
C17' C16' C15' 121.59(17) . . ?
C3' N7' C1' 118.75(12) . . ?
C3' N7' C2' 118.53(12) . . ?
C2' N7' C1' 118.58(12) . . ?
N7' C1' C4' 108.13(11) . . ?
N7' C3' C6' 110.11(12) . . ?
N7' C2' C5' 110.24(12) . . ?
C6 N6 C19 105.48(12) . . ?
N8 C26 C25 179.6(3) . . ?

_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_asrs11029_1
_database_code_depnum_ccdc_archive 'CCDC 1819912'
_audit_update_record             
;
2018-01-27 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_asrs11029_1         
;
PROBLEM: High wR2 Value (i.e. &gt; 0.25) ...................       0.57 Report
RESPONSE: Very thin and fragile crystal did not difract very well
;
_vrf_PLAT082_asrs11029_1         
;
PROBLEM: High R1 Value ..................................       0.19 Report
RESPONSE: Very thin and fragile crystal did not difract very well
;
_vrf_PLAT340_asrs11029_1         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02962 Ang.
RESPONSE: Very thin and fragile crystal did not difract very well
;
# Added during the CSD deposition process: Saturday 27 January 2018 09:20 PM
# end Validation Reply Form

_audit_creation_date             2018-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H33 F2 N7 P, 3(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C37 H39 F11 N9 O9 P S3'
_chemical_formula_weight         1089.92
_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'
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                   13.753(7)
_cell_length_b                   14.060(7)
_cell_length_c                   14.321(7)
_cell_angle_alpha                109.504(13)
_cell_angle_beta                 98.444(13)
_cell_angle_gamma                111.998(9)
_cell_volume                     2300.1(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.436
_cell_measurement_theta_min      2.901
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.9984
_exptl_absorpt_correction_T_min  0.8652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1024 before and 0.0895 after correction.
The Ratio of minimum to maximum transmission is 0.8666.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            55372
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         2.901
_diffrn_ambient_temperature      170.02
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5160
_reflns_number_total             7797
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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         1.421
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.255
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         7797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2467
_refine_ls_R_factor_gt           0.1889
_refine_ls_restrained_S_all      1.083
_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)+(0.1970P)²+134.4340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5278
_refine_ls_wR_factor_ref         0.5690
_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 Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C00U(H00C,H00D), C014(H01A,H01B), C017(H01C,H01D), C01D(H01F,
 H01G), C01N(H01Q,H01R)
2.b Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C013(H013), C019(H019), C01B(H01E), C01E(H01H), C01J(H01O),
 C01L(H01P), C01O(H01S), C01Q(H01T), C01R(H01U), C01S(H01V), C01V(H01Z)
2.c Idealised Me refined as rotating group:
 C01G(H01I,H01J,H01K), C01I(H01L,H01M,H01N), C01U(H01W,H01X,H01Y), C01W(H0AA,H,
 HA), C01Y(H01,HB,HC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.1811(3) 0.6185(3) 0.6223(3) 0.0226(9) Uani 1 1 d . . . . .
S002 S 0.5675(4) 1.0196(4) 0.8852(4) 0.0383(11) Uani 1 1 d . . . . .
S003 S -0.1141(4) 0.6797(4) 0.8031(4) 0.0403(11) Uani 1 1 d . . . . .
S004 S 0.3585(5) 0.3862(5) 0.7540(4) 0.0544(14) Uani 1 1 d . . . . .
F00 F 0.0623(7) 0.6139(7) 0.6189(6) 0.0265(19) Uani 1 1 d . . . . .
F1 F 0.1542(7) 0.5708(7) 0.5002(7) 0.029(2) Uani 1 1 d . . . . .
N007 N 0.1299(10) 0.4828(10) 0.6258(9) 0.022(3) Uani 1 1 d . . . . .
F008 F 0.5408(12) 1.0296(14) 0.7055(11) 0.078(4) Uani 1 1 d . . . . .
O009 O 0.4678(10) 0.9167(10) 0.8389(10) 0.045(3) Uani 1 1 d . . . . .
F00A F 0.6297(11) 0.9388(10) 0.7272(9) 0.061(3) Uani 1 1 d . . . . .
N00B N 0.0576(10) 0.3768(11) 0.7039(10) 0.029(3) Uani 1 1 d . . . . .
N00C N 0.2626(10) 0.9351(11) 0.7403(11) 0.033(3) Uani 1 1 d . . . . .
N00D N 0.2341(11) 0.7644(11) 0.6433(10) 0.027(3) Uani 1 1 d . . . . .
F00E F 0.7070(10) 1.1192(10) 0.8023(10) 0.063(3) Uani 1 1 d . . . . .
N00F N 0.2185(10) 0.6763(10) 0.7693(10) 0.025(3) Uani 1 1 d . . . . .
O00G O 0.5548(13) 1.1193(11) 0.9300(14) 0.063(4) Uani 1 1 d . . . . .
O00H O 0.6548(10) 1.0182(12) 0.9475(10) 0.054(4) Uani 1 1 d . . . . .
N00I N 0.4838(10) 0.6850(11) 0.7379(9) 0.026(3) Uani 1 1 d . . . . .
N00J N 0.3161(10) 0.6305(10) 0.6378(9) 0.022(3) Uani 1 1 d . . . . .
O00K O 0.2977(12) 0.4454(13) 0.7437(15) 0.069(5) Uani 1 1 d . . . . .
O00L O -0.1183(11) 0.5730(13) 0.7461(11) 0.058(4) Uani 1 1 d . . . . .
O00M O -0.0071(12) 0.7747(13) 0.8471(12) 0.060(4) Uani 1 1 d . . . . .
F00N F -0.2527(13) 0.5889(14) 0.8903(14) 0.088(5) Uani 1 1 d . . . . .
C00O C 0.2196(13) 0.7901(12) 0.8135(12) 0.028(3) Uani 1 1 d . . . . .
H00A H 0.1477 0.7820 0.8234 0.034 Uiso 1 1 calc R . . . .
H00B H 0.2782 0.8403 0.8815 0.034 Uiso 1 1 calc R . . . .
O00P O -0.1964(12) 0.7030(15) 0.7558(13) 0.061(4) Uani 1 1 d . . . . .
F00Q F -0.1452(15) 0.7674(13) 0.9777(13) 0.094(5) Uani 1 1 d . . . . .
C00R C 0.1022(11) 0.4822(13) 0.7115(12) 0.027(3) Uani 1 1 d . . . . .
C00S C 0.0554(12) 0.3054(13) 0.6094(12) 0.027(3) Uani 1 1 d . . . . .
C00T C 0.4855(13) 0.6581(13) 0.6346(12) 0.030(3) Uani 1 1 d . . . . .
C00U C 0.3312(13) 0.6847(14) 0.8189(12) 0.034(4) Uani 1 1 d . . . . .
H00C H 0.3782 0.7597 0.8782 0.040 Uiso 1 1 calc R . . . .
H00D H 0.3207 0.6251 0.8442 0.040 Uiso 1 1 calc R . . . .
C00V C 0.0998(12) 0.3710(12) 0.5590(13) 0.029(3) Uani 1 1 d . . . . .
C00W C 0.2416(13) 0.8365(13) 0.7355(14) 0.033(4) Uani 1 1 d . . . . .
F00X F 0.4036(18) 0.3131(16) 0.8863(14) 0.106(6) Uani 1 1 d . . . . .
O00Y O 0.4763(13) 0.4580(14) 0.7820(14) 0.068(4) Uani 1 1 d . . . . .
C00Z C 0.3626(14) 0.5890(14) 0.4654(13) 0.033(4) Uani 1 1 d . . . . .
H00Z H 0.2907 0.5606 0.4198 0.040 Uiso 1 1 calc R . . . .
C010 C 0.2504(15) 0.8218(15) 0.5803(14) 0.036(4) Uani 1 1 d . . . . .
C011 C 0.3812(15) 0.6237(14) 0.5719(13) 0.036(4) Uani 1 1 d . . . . .
F012 F -0.0844(16) 0.6480(17) 0.9689(12) 0.101(6) Uani 1 1 d . . . . .
C013 C 0.2521(16) 0.7927(16) 0.4784(14) 0.042(4) Uani 1 1 d . . . . .
H013 H 0.2389 0.7190 0.4334 0.051 Uiso 1 1 calc R . . . .
C014 C 0.2794(14) 1.0358(13) 0.8334(14) 0.037(4) Uani 1 1 d . . . . .
H01A H 0.3336 1.1064 0.8339 0.044 Uiso 1 1 calc R . . . .
H01B H 0.3073 1.0306 0.8984 0.044 Uiso 1 1 calc R . . . .
O015 O 0.319(2) 0.2759(14) 0.6739(14) 0.092(6) Uani 1 1 d . . . . .
C016 C 0.3810(12) 0.6689(12) 0.7357(11) 0.025(3) Uani 1 1 d . . . . .
C017 C 0.1303(14) 0.5931(14) 0.7938(13) 0.032(4) Uani 1 1 d . . . . .
H01C H 0.1591 0.5978 0.8636 0.038 Uiso 1 1 calc R . . . .
H01D H 0.0652 0.6077 0.7914 0.038 Uiso 1 1 calc R . . . .
F018 F 0.3781(18) 0.4605(16) 0.9488(13) 0.109(6) Uani 1 1 d . . . . .
C019 C 0.0285(17) 0.1422(16) 0.4685(14) 0.047(5) Uani 1 1 d . . . . .
H019 H 0.0030 0.0627 0.4343 0.056 Uiso 1 1 calc R . . . .
N01A N 0.9190(18) 1.0602(16) 0.7374(19) 0.068(6) Uani 1 1 d . . . . .
C01B C 0.0157(17) 0.1878(15) 0.5654(15) 0.046(5) Uani 1 1 d . . . . .
H01E H -0.0174 0.1425 0.5992 0.056 Uiso 1 1 calc R . . . .
C01C C 0.6162(15) 1.0298(16) 0.7728(16) 0.045(5) Uani 1 1 d . . . . .
C01D C 0.0271(17) 0.3455(17) 0.7901(15) 0.046(5) Uani 1 1 d . . . . .
H01F H 0.0030 0.2634 0.7678 0.055 Uiso 1 1 calc R . . . .
H01G H 0.0934 0.3867 0.8523 0.055 Uiso 1 1 calc R . . . .
C01E C 0.1136(15) 0.3248(14) 0.4620(13) 0.037(4) Uani 1 1 d . . . . .
H01H H 0.1456 0.3698 0.4275 0.045 Uiso 1 1 calc R . . . .
N01F N -0.2374(18) 0.3892(18) 0.9869(15) 0.069(6) Uani 1 1 d . . . . .
C01G C 0.5607(17) 0.7290(19) 0.9214(15) 0.054(5) Uani 1 1 d . . . . .
H01I H 0.5022 0.6567 0.9118 0.081 Uiso 1 1 calc GR . . . .
H01J H 0.5390 0.7891 0.9487 0.081 Uiso 1 1 calc GR . . . .
H01K H 0.6291 0.7467 0.9709 0.081 Uiso 1 1 calc GR . . . .
C01H C 0.2712(16) 0.9348(17) 0.6463(16) 0.044(5) Uani 1 1 d . . . . .
C01I C -0.059(2) 0.371(2) 0.818(2) 0.072(7) Uani 1 1 d . . . . .
H01L H -0.0343 0.4532 0.8444 0.108 Uiso 1 1 calc GR . . . .
H01M H -0.0773 0.3470 0.8729 0.108 Uiso 1 1 calc GR . . . .
H01N H -0.1249 0.3315 0.7570 0.108 Uiso 1 1 calc GR . . . .
C01J C 0.5761(16) 0.6651(17) 0.5976(15) 0.042(4) Uani 1 1 d . . . . .
H01O H 0.6475 0.6886 0.6412 0.051 Uiso 1 1 calc R . . . .
C01K C 0.9053(16) 1.0342(17) 0.7999(19) 0.051(5) Uani 1 1 d . . . . .
C01L C 0.5508(17) 0.6344(18) 0.4920(15) 0.051(5) Uani 1 1 d . . . . .
H01P H 0.6091 0.6403 0.4624 0.062 Uiso 1 1 calc R . . . .
F01M F 0.2371(18) 0.2985(18) 0.850(2) 0.149(10) Uani 1 1 d . . . . .
C01N C 0.5781(14) 0.7209(17) 0.8230(15) 0.046(5) Uani 1 1 d . . . . .
H01Q H 0.6341 0.7961 0.8338 0.055 Uiso 1 1 calc R . . . .
H01R H 0.6100 0.6675 0.8018 0.055 Uiso 1 1 calc R . . . .
C01O C 0.0777(17) 0.2103(17) 0.4204(15) 0.050(5) Uani 1 1 d . . . . .
H01S H 0.0867 0.1753 0.3552 0.060 Uiso 1 1 calc R . . . .
C01P C -0.152(2) 0.668(2) 0.9155(18) 0.059(6) Uani 1 1 d . . . . .
C01Q C 0.4492(17) 0.5964(17) 0.4273(15) 0.048(5) Uani 1 1 d . . . . .
H01T H 0.4380 0.5747 0.3547 0.058 Uiso 1 1 calc R . . . .
C01R C 0.2917(17) 1.0182(17) 0.6103(19) 0.053(5) Uani 1 1 d . . . . .
H01U H 0.3035 1.0922 0.6531 0.064 Uiso 1 1 calc R . . . .
C01S C 0.294(2) 0.9878(19) 0.5081(19) 0.066(7) Uani 1 1 d . . . . .
H01V H 0.3092 1.0421 0.4798 0.079 Uiso 1 1 calc R . . . .
C01T C -0.300(2) 0.3603(19) 0.911(2) 0.060(6) Uani 1 1 d . . . . .
C01U C 0.1669(18) 1.0360(19) 0.8257(18) 0.061(6) Uani 1 1 d . . . . .
H01W H 0.1403 1.0416 0.7613 0.091 Uiso 1 1 calc GR . . . .
H01X H 0.1746 1.1009 0.8858 0.091 Uiso 1 1 calc GR . . . .
H01Y H 0.1140 0.9657 0.8250 0.091 Uiso 1 1 calc GR . . . .
C01V C 0.274(2) 0.879(2) 0.448(2) 0.076(8) Uani 1 1 d . . . . .
H01Z H 0.2762 0.8622 0.3784 0.092 Uiso 1 1 calc R . . . .
C01W C -0.374(3) 0.319(3) 0.805(2) 0.096(11) Uani 1 1 d . . . . .
H0AA H -0.3388 0.2950 0.7531 0.143 Uiso 1 1 calc GR . . . .
H H -0.3896 0.3794 0.7987 0.143 Uiso 1 1 calc GR . . . .
HA H -0.4437 0.2540 0.7923 0.143 Uiso 1 1 calc GR . . . .
C01X C 0.345(2) 0.364(2) 0.867(2) 0.077(8) Uani 1 1 d . . . . .
C01Y C 0.884(2) 1.000(2) 0.886(2) 0.063(6) Uani 1 1 d . . . . .
H01 H 0.8827 0.9263 0.8700 0.095 Uiso 1 1 calc GR . . . .
HB H 0.8120 0.9948 0.8923 0.095 Uiso 1 1 calc GR . . . .
HC H 0.9418 1.0568 0.9514 0.095 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
P001 F00 1.604(9) . ?
P001 F1 1.577(9) . ?
P001 N007 1.791(13) . ?
P001 N00D 1.798(13) . ?
P001 N00F 1.893(13) . ?
P001 N00J 1.773(13) . ?
S002 O009 1.421(13) . ?
S002 O00G 1.423(14) . ?
S002 O00H 1.397(15) . ?
S002 C01C 1.86(2) . ?
S003 O00L 1.422(15) . ?
S003 O00M 1.429(15) . ?
S003 O00P 1.432(14) . ?
S003 C01P 1.80(2) . ?
S004 O00K 1.408(15) . ?
S004 O00Y 1.455(16) . ?
S004 O015 1.419(16) . ?
S004 C01X 1.77(3) . ?
N007 C00R 1.34(2) . ?
N007 C00V 1.397(19) . ?
F008 C01C 1.31(2) . ?
F00A C01C 1.32(2) . ?
N00B C00R 1.33(2) . ?
N00B C00S 1.38(2) . ?
N00B C01D 1.51(2) . ?
N00C C00W 1.28(2) . ?
N00C C014 1.50(2) . ?
N00C C01H 1.37(2) . ?
N00D C00W 1.33(2) . ?
N00D C010 1.39(2) . ?
F00E C01C 1.28(2) . ?
N00F C00O 1.503(19) . ?
N00F C00U 1.552(19) . ?
N00F C017 1.52(2) . ?
N00I C00T 1.40(2) . ?
N00I C016 1.34(2) . ?
N00I C01N 1.43(2) . ?
N00J C011 1.40(2) . ?
N00J C016 1.349(19) . ?
F00N C01P 1.32(3) . ?
C00O H00A 0.9900 . ?
C00O H00B 0.9900 . ?
C00O C00W 1.48(2) . ?
F00Q C01P 1.34(3) . ?
C00R C017 1.47(2) . ?
C00S C00V 1.38(2) . ?
C00S C01B 1.40(2) . ?
C00T C011 1.38(2) . ?
C00T C01J 1.41(2) . ?
C00U H00C 0.9900 . ?
C00U H00D 0.9900 . ?
C00U C016 1.45(2) . ?
C00V C01E 1.40(2) . ?
F00X C01X 1.32(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.39(2) . ?
C00Z C01Q 1.37(3) . ?
C010 C013 1.38(2) . ?
C010 C01H 1.44(3) . ?
F012 C01P 1.29(3) . ?
C013 H013 0.9500 . ?
C013 C01V 1.37(3) . ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?
C014 C01U 1.54(3) . ?
C017 H01C 0.9900 . ?
C017 H01D 0.9900 . ?
F018 C01X 1.32(3) . ?
C019 H019 0.9500 . ?
C019 C01B 1.39(3) . ?
C019 C01O 1.39(3) . ?
N01A C01K 1.09(3) . ?
C01B H01E 0.9500 . ?
C01D H01F 0.9900 . ?
C01D H01G 0.9900 . ?
C01D C01I 1.44(3) . ?
C01E H01H 0.9500 . ?
C01E C01O 1.37(3) . ?
N01F C01T 1.12(3) . ?
C01G H01I 0.9800 . ?
C01G H01J 0.9800 . ?
C01G H01K 0.9800 . ?
C01G C01N 1.44(3) . ?
C01H C01R 1.39(3) . ?
C01I H01L 0.9800 . ?
C01I H01M 0.9800 . ?
C01I H01N 0.9800 . ?
C01J H01O 0.9500 . ?
C01J C01L 1.38(3) . ?
C01K C01Y 1.49(3) . ?
C01L H01P 0.9500 . ?
C01L C01Q 1.35(3) . ?
F01M C01X 1.35(3) . ?
C01N H01Q 0.9900 . ?
C01N H01R 0.9900 . ?
C01O H01S 0.9500 . ?
C01Q H01T 0.9500 . ?
C01R H01U 0.9500 . ?
C01R C01S 1.39(3) . ?
C01S H01V 0.9500 . ?
C01S C01V 1.38(4) . ?
C01T C01W 1.49(4) . ?
C01U H01W 0.9800 . ?
C01U H01X 0.9800 . ?
C01U H01Y 0.9800 . ?
C01V H01Z 0.9500 . ?
C01W H0AA 0.9800 . ?
C01W H 0.9800 . ?
C01W HA 0.9800 . ?
C01Y H01 0.9800 . ?
C01Y HB 0.9800 . ?
C01Y HC 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
F00 P001 N007 88.7(5) . . ?
F00 P001 N00D 88.9(5) . . ?
F00 P001 N00F 88.5(5) . . ?
F00 P001 N00J 175.1(5) . . ?
F1 P001 F00 93.5(5) . . ?
F1 P001 N007 95.5(5) . . ?
F1 P001 N00D 94.8(5) . . ?
F1 P001 N00F 178.0(5) . . ?
F1 P001 N00J 91.3(5) . . ?
N007 P001 N00D 169.6(6) . . ?
N007 P001 N00F 84.6(6) . . ?
N00D P001 N00F 85.2(6) . . ?
N00J P001 N007 91.8(6) . . ?
N00J P001 N00D 89.7(6) . . ?
N00J P001 N00F 86.8(6) . . ?
O009 S002 O00G 115.0(9) . . ?
O009 S002 C01C 103.7(8) . . ?
O00G S002 C01C 104.7(9) . . ?
O00H S002 O009 115.3(9) . . ?
O00H S002 O00G 113.8(10) . . ?
O00H S002 C01C 102.2(9) . . ?
O00L S003 O00M 115.9(9) . . ?
O00L S003 O00P 116.0(10) . . ?
O00L S003 C01P 104.1(10) . . ?
O00M S003 O00P 112.6(10) . . ?
O00M S003 C01P 103.4(11) . . ?
O00P S003 C01P 102.5(10) . . ?
O00K S004 O00Y 111.2(10) . . ?
O00K S004 O015 116.5(12) . . ?
O00K S004 C01X 105.3(13) . . ?
O00Y S004 C01X 103.2(12) . . ?
O015 S004 O00Y 114.7(13) . . ?
O015 S004 C01X 104.3(12) . . ?
C00R N007 P001 114.2(10) . . ?
C00R N007 C00V 107.6(13) . . ?
C00V N007 P001 137.8(11) . . ?
C00R N00B C00S 108.3(13) . . ?
C00R N00B C01D 124.6(14) . . ?
C00S N00B C01D 126.8(14) . . ?
C00W N00C C014 126.5(16) . . ?
C00W N00C C01H 108.5(15) . . ?
C01H N00C C014 125.0(15) . . ?
C00W N00D P001 115.9(11) . . ?
C00W N00D C010 107.2(13) . . ?
C010 N00D P001 135.5(11) . . ?
C00O N00F P001 110.1(9) . . ?
C00O N00F C00U 110.5(11) . . ?
C00O N00F C017 109.5(12) . . ?
C00U N00F P001 111.7(10) . . ?
C017 N00F P001 106.9(9) . . ?
C017 N00F C00U 108.0(12) . . ?
C00T N00I C01N 123.2(14) . . ?
C016 N00I C00T 106.1(12) . . ?
C016 N00I C01N 130.8(14) . . ?
C011 N00J P001 134.4(11) . . ?
C016 N00J P001 117.3(10) . . ?
C016 N00J C011 107.6(13) . . ?
N00F C00O H00A 110.7 . . ?
N00F C00O H00B 110.7 . . ?
H00A C00O H00B 108.8 . . ?
C00W C00O N00F 105.4(12) . . ?
C00W C00O H00A 110.7 . . ?
C00W C00O H00B 110.7 . . ?
N007 C00R C017 116.3(14) . . ?
N00B C00R N007 110.0(14) . . ?
N00B C00R C017 133.7(15) . . ?
N00B C00S C00V 107.4(13) . . ?
N00B C00S C01B 129.9(16) . . ?
C00V C00S C01B 122.7(16) . . ?
N00I C00T C01J 127.5(15) . . ?
C011 C00T N00I 108.6(14) . . ?
C011 C00T C01J 123.8(16) . . ?
N00F C00U H00C 110.7 . . ?
N00F C00U H00D 110.7 . . ?
H00C C00U H00D 108.8 . . ?
C016 C00U N00F 105.0(12) . . ?
C016 C00U H00C 110.7 . . ?
C016 C00U H00D 110.7 . . ?
C00S C00V N007 106.6(14) . . ?
C00S C00V C01E 122.0(14) . . ?
C01E C00V N007 131.3(15) . . ?
N00C C00W N00D 113.2(16) . . ?
N00C C00W C00O 130.5(16) . . ?
N00D C00W C00O 116.2(14) . . ?
C011 C00Z H00Z 120.6 . . ?
C01Q C00Z H00Z 120.6 . . ?
C01Q C00Z C011 118.9(16) . . ?
N00D C010 C01H 104.6(15) . . ?
C013 C010 N00D 134.3(16) . . ?
C013 C010 C01H 121.2(16) . . ?
C00T C011 N00J 106.2(14) . . ?
C00T C011 C00Z 118.6(16) . . ?
C00Z C011 N00J 135.1(16) . . ?
C010 C013 H013 122.8 . . ?
C01V C013 C010 114(2) . . ?
C01V C013 H013 122.8 . . ?
N00C C014 H01A 110.3 . . ?
N00C C014 H01B 110.3 . . ?
N00C C014 C01U 107.1(14) . . ?
H01A C014 H01B 108.5 . . ?
C01U C014 H01A 110.3 . . ?
C01U C014 H01B 110.3 . . ?
N00I C016 N00J 111.4(13) . . ?
N00I C016 C00U 130.9(13) . . ?
N00J C016 C00U 117.7(13) . . ?
N00F C017 H01C 111.0 . . ?
N00F C017 H01D 111.0 . . ?
C00R C017 N00F 103.9(13) . . ?
C00R C017 H01C 111.0 . . ?
C00R C017 H01D 111.0 . . ?
H01C C017 H01D 109.0 . . ?
C01B C019 H019 119.2 . . ?
C01B C019 C01O 121.6(18) . . ?
C01O C019 H019 119.2 . . ?
C00S C01B H01E 122.5 . . ?
C019 C01B C00S 115.0(18) . . ?
C019 C01B H01E 122.5 . . ?
F008 C01C S002 109.4(13) . . ?
F008 C01C F00A 108.2(17) . . ?
F00A C01C S002 107.8(13) . . ?
F00E C01C S002 111.3(14) . . ?
F00E C01C F008 109.9(17) . . ?
F00E C01C F00A 110.0(16) . . ?
N00B C01D H01F 109.0 . . ?
N00B C01D H01G 109.0 . . ?
H01F C01D H01G 107.8 . . ?
C01I C01D N00B 113.0(17) . . ?
C01I C01D H01F 109.0 . . ?
C01I C01D H01G 109.0 . . ?
C00V C01E H01H 122.4 . . ?
C01O C01E C00V 115.2(17) . . ?
C01O C01E H01H 122.4 . . ?
H01I C01G H01J 109.5 . . ?
H01I C01G H01K 109.5 . . ?
H01J C01G H01K 109.5 . . ?
C01N C01G H01I 109.5 . . ?
C01N C01G H01J 109.5 . . ?
C01N C01G H01K 109.5 . . ?
N00C C01H C010 106.5(15) . . ?
N00C C01H C01R 131.8(19) . . ?
C01R C01H C010 121.6(19) . . ?
C01D C01I H01L 109.5 . . ?
C01D C01I H01M 109.5 . . ?
C01D C01I H01N 109.5 . . ?
H01L C01I H01M 109.5 . . ?
H01L C01I H01N 109.5 . . ?
H01M C01I H01N 109.5 . . ?
C00T C01J H01O 123.4 . . ?
C01L C01J C00T 113.2(17) . . ?
C01L C01J H01O 123.4 . . ?
N01A C01K C01Y 178(2) . . ?
C01J C01L H01P 117.6 . . ?
C01Q C01L C01J 124.8(19) . . ?
C01Q C01L H01P 117.6 . . ?
N00I C01N C01G 117.2(16) . . ?
N00I C01N H01Q 108.0 . . ?
N00I C01N H01R 108.0 . . ?
C01G C01N H01Q 108.0 . . ?
C01G C01N H01R 108.0 . . ?
H01Q C01N H01R 107.2 . . ?
C019 C01O H01S 118.3 . . ?
C01E C01O C019 123.4(19) . . ?
C01E C01O H01S 118.3 . . ?
F00N C01P S003 112.3(17) . . ?
F00N C01P F00Q 108.2(19) . . ?
F00Q C01P S003 109.0(16) . . ?
F012 C01P S003 111.1(17) . . ?
F012 C01P F00N 109(2) . . ?
F012 C01P F00Q 107(2) . . ?
C00Z C01Q H01T 119.8 . . ?
C01L C01Q C00Z 120.5(18) . . ?
C01L C01Q H01T 119.8 . . ?
C01H C01R H01U 121.8 . . ?
C01H C01R C01S 116(2) . . ?
C01S C01R H01U 121.8 . . ?
C01R C01S H01V 120.0 . . ?
C01V C01S C01R 120(2) . . ?
C01V C01S H01V 120.0 . . ?
N01F C01T C01W 174(3) . . ?
C014 C01U H01W 109.5 . . ?
C014 C01U H01X 109.5 . . ?
C014 C01U H01Y 109.5 . . ?
H01W C01U H01X 109.5 . . ?
H01W C01U H01Y 109.5 . . ?
H01X C01U H01Y 109.5 . . ?
C013 C01V C01S 126(3) . . ?
C013 C01V H01Z 116.9 . . ?
C01S C01V H01Z 116.9 . . ?
C01T C01W H0AA 109.5 . . ?
C01T C01W H 109.5 . . ?
C01T C01W HA 109.5 . . ?
H0AA C01W H 109.5 . . ?
H0AA C01W HA 109.5 . . ?
H C01W HA 109.5 . . ?
F00X C01X S004 110.3(19) . . ?
F00X C01X F018 109(3) . . ?
F00X C01X F01M 110(2) . . ?
F018 C01X S004 111.2(19) . . ?
F018 C01X F01M 108(2) . . ?
F01M C01X S004 109(2) . . ?
C01K C01Y H01 109.5 . . ?
C01K C01Y HB 109.5 . . ?
C01K C01Y HC 109.5 . . ?
H01 C01Y HB 109.5 . . ?
H01 C01Y HC 109.5 . . ?
HB C01Y HC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN Et2O'
####################################################################### 
# 
# 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_vic17b0
_database_code_depnum_ccdc_archive 'CCDC 1581023'
_audit_update_record             
;
2017-10-19 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;
_audit_creation_date             2017-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_chemical_name_common            ?
_chemical_name_systematic        
'tris((1-ethyl-1H-benzo[d]imidazol-2-yl)methyl)amino antimony fluoride bis triflate'
_chemical_formula_moiety         'C31 H33 F4 N7 O3 S Sb, C F3 O3 S, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H39 F7 N9 O6 S2 Sb'
_chemical_formula_weight         1012.63
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.1877(6)
_cell_length_b                   13.3482(7)
_cell_length_c                   13.4824(7)
_cell_angle_alpha                79.6653(7)
_cell_angle_beta                 63.0215(6)
_cell_angle_gamma                84.7868(7)
_cell_volume                     2080.63(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5455
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.92
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.9628
_exptl_absorpt_correction_T_min  0.8607
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.133
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0608
_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       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18546
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         1.551
_diffrn_ambient_temperature      193.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7725
_reflns_number_total             9603
_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       ?
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        ?
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.099
_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     552
_refine_ls_number_reflns         9603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0434
_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)+(0.0510P)²+0.9045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H10A(0.034) H10B(0.034) H13(0.036) H14(0.043) H15(0.044)
 H16(0.039) H18A(0.04) H18B(0.04) H19A(0.061) H19B(0.061) H19C(0.061)
 H20A(0.03) H20B(0.03) H23(0.034) H24(0.042) H25(0.041) H26(0.038) H28A(0.044)
 H28B(0.044) H29A(0.066) H29B(0.066) H29C(0.066) H30A(0.032) H30B(0.032)
 H33(0.036) H34(0.039) H35(0.041) H36(0.037) H38A(0.039) H38B(0.039)
 H39A(0.061) H39B(0.061) H39C(0.061) H2SA(0.12) H2SB(0.12) H2SC(0.12)
 H4SA(0.173) H4SB(0.173) H4SC(0.173)
 Fixed X: H10A(0.6011) H10B(0.7345) H13(0.6327) H14(0.6405) H15(0.6501)
 H16(0.6492) H18A(0.6024) H18B(0.6043) H19A(0.7577) H19B(0.8023) H19C(0.8042)
 H20A(0.768) H20B(0.7123) H23(0.8905) H24(1.0814) H25(1.215) H26(1.1641)
 H28A(0.9331) H28B(1.0514) H29A(1.0765) H29B(0.9835) H29C(1.1018) H30A(0.5343)
 H30B(0.4701) H33(0.5969) H34(0.477) H35(0.3192) H36(0.2751) H38A(0.3041)
 H38B(0.3538) H39A(0.1605) H39B(0.1854) H39C(0.2351) H2SA(1.0327) H2SB(0.9229)
 H2SC(0.9109) H4SA(0.1034) H4SB(0.2172) H4SC(0.1709)
 Fixed Y: H10A(0.0872) H10B(0.1053) H13(0.2444) H14(0.1256) H15(-0.0482) H16(-
 0.1113) H18A(-0.1308) H18B(-0.0728) H19A(-0.1868) H19B(-0.1309) H19C(-0.0729)
 H20A(0.2163) H20B(0.3284) H23(0.4414) H24(0.4856) H25(0.4521) H26(0.3735)
 H28A(0.2852) H28B(0.333) H29A(0.1617) H29B(0.1309) H29C(0.1787) H30A(0.2147)
 H30B(0.2194) H33(0.6473) H34(0.7668) H35(0.7168) H36(0.5447) H38A(0.3502)
 H38B(0.2547) H39A(0.279) H39B(0.3922) H39C(0.2967) H2SA(0.1194) H2SB(0.1915)
 H2SC(0.0706) H4SA(0.6026) H4SB(0.5833) H4SC(0.697)
 Fixed Z: H10A(0.8062) H10B(0.7277) H13(0.3489) H14(0.2367) H15(0.2939)
 H16(0.4677) H18A(0.6695) H18B(0.7627) H19A(0.7047) H19B(0.5771) H19C(0.6703)
 H20A(0.7988) H20B(0.8067) H23(0.3303) H24(0.2178) H25(0.287) H26(0.4713)
 H28A(0.7771) H28B(0.6818) H29A(0.7404) H29B(0.7061) H29C(0.6108) H30A(0.9171)
 H30B(0.8401) H33(0.7189) H34(0.8289) H35(0.9972) H36(1.0664) H38A(1.1133)
 H38B(1.0479) H39A(1.0917) H39B(1.0232) H39C(0.9578) H2SA(0.2697) H2SB(0.2941)
 H2SC(0.3111) H4SA(0.8272) H4SB(0.8428) H4SC(0.826)
;
_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
Sb Sb 0.64086(2) 0.34817(2) 0.56697(2) 0.02315(8) Uani 1 1 d . . . . .
F1 F 0.72632(16) 0.35192(14) 0.40584(16) 0.0293(4) Uani 1 1 d . . . . .
N1 N 0.6417(2) 0.23696(19) 0.7490(2) 0.0230(6) Uani 1 1 d . . . . .
N11 N 0.6415(2) 0.18407(19) 0.5581(2) 0.0221(6) Uani 1 1 d . . . . .
N12 N 0.6436(2) 0.01772(19) 0.6132(2) 0.0254(6) Uani 1 1 d . . . . .
N21 N 0.8090(2) 0.3457(2) 0.5584(2) 0.0225(6) Uani 1 1 d . . . . .
N22 N 0.9385(2) 0.3171(2) 0.6213(2) 0.0247(6) Uani 1 1 d . . . . .
N31 N 0.5631(2) 0.4375(2) 0.7834(2) 0.0256(6) Uani 1 1 d . . . . .
N32 N 0.4114(2) 0.3898(2) 0.9483(2) 0.0253(6) Uani 1 1 d . . . . .
C10 C 0.6575(3) 0.1279(2) 0.7370(3) 0.0283(7) Uani 1 1 d . . . . .
H10A H 0.6011 0.0872 0.8062 0.034 Uiso 1 1 calc R . . . .
H10B H 0.7345 0.1053 0.7277 0.034 Uiso 1 1 calc R . . . .
C11 C 0.6436(3) 0.1101(2) 0.6382(3) 0.0229(7) Uani 1 1 d . . . . .
C12 C 0.6406(3) 0.1354(2) 0.4739(3) 0.0237(7) Uani 1 1 d . . . . .
C13 C 0.6374(3) 0.1734(3) 0.3724(3) 0.0297(8) Uani 1 1 d . . . . .
H13 H 0.6327 0.2444 0.3489 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6414(3) 0.1023(3) 0.3072(3) 0.0357(8) Uani 1 1 d . . . . .
H14 H 0.6405 0.1256 0.2367 0.043 Uiso 1 1 calc R . . . .
C15 C 0.6466(3) -0.0023(3) 0.3417(3) 0.0363(9) Uani 1 1 d . . . . .
H15 H 0.6501 -0.0482 0.2939 0.044 Uiso 1 1 calc R . . . .
C16 C 0.6469(3) -0.0402(3) 0.4433(3) 0.0323(8) Uani 1 1 d . . . . .
H16 H 0.6492 -0.1113 0.4677 0.039 Uiso 1 1 calc R . . . .
C17 C 0.6437(3) 0.0308(2) 0.5088(3) 0.0258(7) Uani 1 1 d . . . . .
C18 C 0.6446(3) -0.0807(2) 0.6821(3) 0.0330(8) Uani 1 1 d . . . . .
H18A H 0.6024 -0.1308 0.6695 0.040 Uiso 1 1 calc R . . . .
H18B H 0.6043 -0.0728 0.7627 0.040 Uiso 1 1 calc R . . . .
C19 C 0.7624(4) -0.1214(3) 0.6563(4) 0.0505(11) Uani 1 1 d . . . . .
H19A H 0.7577 -0.1868 0.7047 0.061 Uiso 1 1 calc R . . . .
H19B H 0.8023 -0.1309 0.5771 0.061 Uiso 1 1 calc R . . . .
H19C H 0.8042 -0.0729 0.6703 0.061 Uiso 1 1 calc R . . . .
C20 C 0.7381(3) 0.2728(3) 0.7606(3) 0.0246(7) Uani 1 1 d . . . . .
H20A H 0.7680 0.2163 0.7988 0.030 Uiso 1 1 calc R . . . .
H20B H 0.7123 0.3284 0.8067 0.030 Uiso 1 1 calc R . . . .
C21 C 0.8285(3) 0.3101(2) 0.6471(3) 0.0224(7) Uani 1 1 d . . . . .
C22 C 0.9146(3) 0.3796(2) 0.4683(3) 0.0239(7) Uani 1 1 d . . . . .
C23 C 0.9449(3) 0.4272(3) 0.3590(3) 0.0284(7) Uani 1 1 d . . . . .
H23 H 0.8905 0.4414 0.3303 0.034 Uiso 1 1 calc R . . . .
C24 C 1.0578(3) 0.4531(3) 0.2934(3) 0.0351(8) Uani 1 1 d . . . . .
H24 H 1.0814 0.4856 0.2178 0.042 Uiso 1 1 calc R . . . .
C25 C 1.1382(3) 0.4331(3) 0.3350(3) 0.0342(8) Uani 1 1 d . . . . .
H25 H 1.2150 0.4521 0.2870 0.041 Uiso 1 1 calc R . . . .
C26 C 1.1093(3) 0.3870(3) 0.4430(3) 0.0316(8) Uani 1 1 d . . . . .
H26 H 1.1641 0.3735 0.4713 0.038 Uiso 1 1 calc R . . . .
C27 C 0.9960(3) 0.3608(2) 0.5092(3) 0.0255(7) Uani 1 1 d . . . . .
C28 C 0.9915(3) 0.2841(3) 0.6985(3) 0.0367(9) Uani 1 1 d . . . . .
H28A H 0.9331 0.2852 0.7771 0.044 Uiso 1 1 calc R . . . .
H28B H 1.0514 0.3330 0.6818 0.044 Uiso 1 1 calc R . . . .
C29 C 1.0427(4) 0.1799(3) 0.6881(4) 0.0551(12) Uani 1 1 d . . . . .
H29A H 1.0765 0.1617 0.7404 0.066 Uiso 1 1 calc R . . . .
H29B H 0.9835 0.1309 0.7061 0.066 Uiso 1 1 calc R . . . .
H29C H 1.1018 0.1787 0.6108 0.066 Uiso 1 1 calc R . . . .
C30 C 0.5311(3) 0.2505(2) 0.8476(3) 0.0267(7) Uani 1 1 d . . . . .
H30A H 0.5343 0.2147 0.9171 0.032 Uiso 1 1 calc R . . . .
H30B H 0.4701 0.2194 0.8401 0.032 Uiso 1 1 calc R . . . .
C31 C 0.5031(3) 0.3602(2) 0.8577(3) 0.0244(7) Uani 1 1 d . . . . .
C32 C 0.5063(3) 0.5237(2) 0.8292(3) 0.0255(7) Uani 1 1 d . . . . .
C33 C 0.5328(3) 0.6262(3) 0.7884(3) 0.0302(8) Uani 1 1 d . . . . .
H33 H 0.5969 0.6473 0.7189 0.036 Uiso 1 1 calc R . . . .
C34 C 0.4610(3) 0.6963(3) 0.8541(3) 0.0326(8) Uani 1 1 d . . . . .
H34 H 0.4770 0.7668 0.8289 0.039 Uiso 1 1 calc R . . . .
C35 C 0.3665(3) 0.6663(3) 0.9555(3) 0.0343(8) Uani 1 1 d . . . . .
H35 H 0.3192 0.7168 0.9972 0.041 Uiso 1 1 calc R . . . .
C36 C 0.3396(3) 0.5652(3) 0.9970(3) 0.0308(8) Uani 1 1 d . . . . .
H36 H 0.2751 0.5447 1.0664 0.037 Uiso 1 1 calc R . . . .
C37 C 0.4117(3) 0.4946(2) 0.9321(3) 0.0245(7) Uani 1 1 d . . . . .
C38 C 0.3233(3) 0.3249(3) 1.0421(3) 0.0325(8) Uani 1 1 d . . . . .
H38A H 0.3041 0.3502 1.1133 0.039 Uiso 1 1 calc R . . . .
H38B H 0.3538 0.2547 1.0479 0.039 Uiso 1 1 calc R . . . .
C39 C 0.2167(4) 0.3230(3) 1.0274(4) 0.0506(11) Uani 1 1 d . . . . .
H39A H 0.1605 0.2790 1.0917 0.061 Uiso 1 1 calc R . . . .
H39B H 0.1854 0.3922 1.0232 0.061 Uiso 1 1 calc R . . . .
H39C H 0.2351 0.2967 0.9578 0.061 Uiso 1 1 calc R . . . .
S1 S 0.64074(7) 0.62857(6) 0.46971(8) 0.02931(19) Uani 1 1 d . . . . .
F2 F 0.6416(2) 0.7293(2) 0.2852(2) 0.0702(8) Uani 1 1 d . . . . .
F3 F 0.6507(2) 0.5688(2) 0.2909(2) 0.0612(7) Uani 1 1 d . . . . .
F4 F 0.7978(2) 0.6481(3) 0.2606(2) 0.0767(10) Uani 1 1 d . . . . .
O1 O 0.6964(2) 0.53455(18) 0.4914(2) 0.0363(6) Uani 1 1 d . . . . .
O2 O 0.6854(3) 0.71578(19) 0.4843(3) 0.0478(7) Uani 1 1 d . . . . .
O3 O 0.5195(2) 0.6237(2) 0.5176(2) 0.0420(7) Uani 1 1 d . . . . .
C1 C 0.6854(3) 0.6435(3) 0.3197(4) 0.0426(10) Uani 1 1 d . . . . .
S2 S 0.67740(11) -0.00509(7) 1.00975(9) 0.0470(3) Uani 1 1 d . . . . .
F5 F 0.8322(3) 0.0417(3) 1.0638(3) 0.0876(10) Uani 1 1 d . . . . .
F6 F 0.8979(4) -0.0039(5) 0.9058(4) 0.170(2) Uani 1 1 d . . . . .
F7 F 0.8320(4) -0.1130(3) 1.0511(5) 0.1404(19) Uani 1 1 d . . . . .
O4 O 0.6812(4) -0.0698(2) 0.9347(3) 0.0807(12) Uani 1 1 d . . . . .
O5 O 0.6023(3) -0.0376(3) 1.1255(3) 0.0690(10) Uani 1 1 d . . . . .
O6 O 0.6729(4) 0.1008(2) 0.9710(3) 0.0783(12) Uani 1 1 d . . . . .
C2 C 0.8157(5) -0.0193(4) 1.0065(5) 0.0763(17) Uani 1 1 d . . . . .
N1S N 0.9126(4) 0.1124(3) 0.5247(4) 0.0665(13) Uani 1 1 d . . . . .
C1S C 0.9302(4) 0.1184(4) 0.4346(5) 0.0583(14) Uani 1 1 d . . . . .
C2S C 0.9509(6) 0.1255(6) 0.3178(5) 0.100(2) Uani 1 1 d . . . . .
H2SA H 1.0327 0.1194 0.2697 0.120 Uiso 1 1 calc GR . . . .
H2SB H 0.9229 0.1915 0.2941 0.120 Uiso 1 1 calc GR . . . .
H2SC H 0.9109 0.0706 0.3111 0.120 Uiso 1 1 calc GR . . . .
N2S N 0.0374(6) 0.6056(7) 1.0659(6) 0.148(3) Uani 1 1 d . . . . .
C3S C 0.0862(6) 0.6197(6) 0.9727(5) 0.095(2) Uani 1 1 d . . . . .
C4S C 0.1488(7) 0.6261(8) 0.8593(6) 0.144(4) Uani 1 1 d . . . . .
H4SA H 0.1034 0.6026 0.8272 0.173 Uiso 1 1 calc GR . . . .
H4SB H 0.2172 0.5833 0.8428 0.173 Uiso 1 1 calc GR . . . .
H4SC H 0.1709 0.6970 0.8260 0.173 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
Sb F1 1.9344(19) . ?
Sb N1 2.635(3) . ?
Sb N11 2.214(2) . ?
Sb N21 2.165(3) . ?
Sb O1 2.551(2) . ?
N1 C10 1.479(4) . ?
N1 C20 1.479(4) . ?
N1 C30 1.485(4) . ?
N11 C11 1.335(4) . ?
N11 C12 1.410(4) . ?
N12 C11 1.336(4) . ?
N12 C17 1.386(4) . ?
N12 C18 1.469(4) . ?
N21 C21 1.332(4) . ?
N21 C22 1.415(4) . ?
N22 C21 1.337(4) . ?
N22 C27 1.387(4) . ?
N22 C28 1.485(4) . ?
N31 C31 1.324(4) . ?
N31 C32 1.396(4) . ?
N32 C31 1.363(4) . ?
N32 C37 1.377(4) . ?
N32 C38 1.468(4) . ?
C10 C11 1.486(4) . ?
C12 C13 1.390(5) . ?
C12 C17 1.394(4) . ?
C13 C14 1.387(5) . ?
C14 C15 1.396(5) . ?
C15 C16 1.374(5) . ?
C16 C17 1.393(5) . ?
C18 C19 1.502(6) . ?
C20 C21 1.480(4) . ?
C22 C23 1.382(5) . ?
C22 C27 1.400(5) . ?
C23 C24 1.382(5) . ?
C24 C25 1.394(5) . ?
C25 C26 1.364(5) . ?
C26 C27 1.388(5) . ?
C28 C29 1.491(5) . ?
C30 C31 1.491(4) . ?
C32 C33 1.392(5) . ?
C32 C37 1.398(4) . ?
C33 C34 1.389(5) . ?
C34 C35 1.390(5) . ?
C35 C36 1.377(5) . ?
C36 C37 1.391(5) . ?
C38 C39 1.509(6) . ?
S1 O1 1.447(2) . ?
S1 O2 1.433(3) . ?
S1 O3 1.430(3) . ?
S1 C1 1.809(4) . ?
F2 C1 1.340(5) . ?
F3 C1 1.318(5) . ?
F4 C1 1.328(4) . ?
S2 O4 1.426(3) . ?
S2 O5 1.427(3) . ?
S2 O6 1.422(3) . ?
S2 C2 1.798(7) . ?
F5 C2 1.311(6) . ?
F6 C2 1.291(6) . ?
F7 C2 1.331(7) . ?
N1S C1S 1.118(7) . ?
C1S C2S 1.457(8) . ?
N2S C3S 1.110(8) . ?
C3S C4S 1.359(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sb N1 136.58(8) . . ?
F1 Sb N11 80.33(9) . . ?
F1 Sb N21 82.84(9) . . ?
F1 Sb O1 75.92(8) . . ?
N11 Sb N1 69.63(9) . . ?
N11 Sb O1 156.03(9) . . ?
N21 Sb N1 69.74(9) . . ?
N21 Sb N11 94.91(10) . . ?
N21 Sb O1 79.05(9) . . ?
O1 Sb N1 127.65(8) . . ?
C10 N1 Sb 110.59(19) . . ?
C10 N1 C20 110.0(3) . . ?
C10 N1 C30 108.8(2) . . ?
C20 N1 Sb 106.40(18) . . ?
C20 N1 C30 111.9(2) . . ?
C30 N1 Sb 109.17(19) . . ?
C11 N11 Sb 123.4(2) . . ?
C11 N11 C12 106.4(3) . . ?
C12 N11 Sb 130.3(2) . . ?
C11 N12 C17 107.6(3) . . ?
C11 N12 C18 126.9(3) . . ?
C17 N12 C18 125.6(3) . . ?
C21 N21 Sb 122.4(2) . . ?
C21 N21 C22 106.8(3) . . ?
C22 N21 Sb 130.8(2) . . ?
C21 N22 C27 108.5(3) . . ?
C21 N22 C28 126.4(3) . . ?
C27 N22 C28 125.1(3) . . ?
C31 N31 C32 104.4(3) . . ?
C31 N32 C37 106.8(3) . . ?
C31 N32 C38 127.6(3) . . ?
C37 N32 C38 125.4(3) . . ?
N1 C10 C11 110.9(3) . . ?
N11 C11 N12 112.0(3) . . ?
N11 C11 C10 124.0(3) . . ?
N12 C11 C10 123.6(3) . . ?
C13 C12 N11 132.0(3) . . ?
C13 C12 C17 120.9(3) . . ?
C17 C12 N11 107.1(3) . . ?
C14 C13 C12 116.6(3) . . ?
C13 C14 C15 122.2(3) . . ?
C16 C15 C14 121.4(3) . . ?
C15 C16 C17 116.7(3) . . ?
N12 C17 C12 107.0(3) . . ?
N12 C17 C16 130.8(3) . . ?
C16 C17 C12 122.2(3) . . ?
N12 C18 C19 113.2(3) . . ?
N1 C20 C21 108.9(3) . . ?
N21 C21 N22 111.3(3) . . ?
N21 C21 C20 123.7(3) . . ?
N22 C21 C20 124.9(3) . . ?
C23 C22 N21 132.6(3) . . ?
C23 C22 C27 120.4(3) . . ?
C27 C22 N21 107.0(3) . . ?
C24 C23 C22 117.1(3) . . ?
C23 C24 C25 121.9(3) . . ?
C26 C25 C24 121.7(3) . . ?
C25 C26 C27 116.6(3) . . ?
N22 C27 C22 106.4(3) . . ?
N22 C27 C26 131.3(3) . . ?
C26 C27 C22 122.3(3) . . ?
N22 C28 C29 112.5(3) . . ?
N1 C30 C31 111.9(3) . . ?
N31 C31 N32 113.3(3) . . ?
N31 C31 C30 124.9(3) . . ?
N32 C31 C30 121.8(3) . . ?
N31 C32 C37 109.8(3) . . ?
C33 C32 N31 129.6(3) . . ?
C33 C32 C37 120.5(3) . . ?
C34 C33 C32 116.9(3) . . ?
C33 C34 C35 122.0(3) . . ?
C36 C35 C34 121.7(3) . . ?
C35 C36 C37 116.6(3) . . ?
N32 C37 C32 105.7(3) . . ?
N32 C37 C36 132.0(3) . . ?
C36 C37 C32 122.3(3) . . ?
N32 C38 C39 112.3(3) . . ?
O1 S1 C1 103.07(18) . . ?
O2 S1 O1 112.70(16) . . ?
O2 S1 C1 104.51(19) . . ?
O3 S1 O1 114.88(16) . . ?
O3 S1 O2 116.08(18) . . ?
O3 S1 C1 103.57(17) . . ?
S1 O1 Sb 136.60(15) . . ?
F2 C1 S1 110.6(3) . . ?
F3 C1 S1 112.7(3) . . ?
F3 C1 F2 106.2(3) . . ?
F3 C1 F4 107.5(4) . . ?
F4 C1 S1 112.0(3) . . ?
F4 C1 F2 107.5(3) . . ?
O4 S2 O5 114.7(2) . . ?
O4 S2 C2 104.5(3) . . ?
O5 S2 C2 103.2(2) . . ?
O6 S2 O4 114.6(2) . . ?
O6 S2 O5 115.3(2) . . ?
O6 S2 C2 102.2(3) . . ?
F5 C2 S2 113.6(4) . . ?
F5 C2 F7 105.6(6) . . ?
F6 C2 S2 113.1(5) . . ?
F6 C2 F5 106.7(5) . . ?
F6 C2 F7 105.8(6) . . ?
F7 C2 S2 111.4(4) . . ?
N1S C1S C2S 178.9(6) . . ?
N2S C3S C4S 173.8(10) . . ?

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
Sb N1 C10 C11 -12.2(3) . . . . ?
Sb N1 C20 C21 -30.4(3) . . . . ?
Sb N1 C30 C31 -52.9(3) . . . . ?
Sb N11 C11 N12 -180.0(2) . . . . ?
Sb N11 C11 C10 -6.5(4) . . . . ?
Sb N11 C12 C13 -1.1(5) . . . . ?
Sb N11 C12 C17 178.9(2) . . . . ?
Sb N21 C21 N22 -179.61(19) . . . . ?
Sb N21 C21 C20 -2.6(4) . . . . ?
Sb N21 C22 C23 2.0(5) . . . . ?
Sb N21 C22 C27 179.3(2) . . . . ?
N1 C10 C11 N11 13.3(4) . . . . ?
N1 C10 C11 N12 -174.0(3) . . . . ?
N1 C20 C21 N21 26.0(4) . . . . ?
N1 C20 C21 N22 -157.4(3) . . . . ?
N1 C30 C31 N31 5.5(5) . . . . ?
N1 C30 C31 N32 -173.3(3) . . . . ?
N11 C12 C13 C14 177.9(3) . . . . ?
N11 C12 C17 N12 1.5(4) . . . . ?
N11 C12 C17 C16 -178.2(3) . . . . ?
N21 C22 C23 C24 177.9(3) . . . . ?
N21 C22 C27 N22 -0.2(3) . . . . ?
N21 C22 C27 C26 -178.6(3) . . . . ?
N31 C32 C33 C34 -178.7(3) . . . . ?
N31 C32 C37 N32 -0.1(4) . . . . ?
N31 C32 C37 C36 179.6(3) . . . . ?
C10 N1 C20 C21 89.4(3) . . . . ?
C10 N1 C30 C31 -173.7(3) . . . . ?
C11 N11 C12 C13 179.2(4) . . . . ?
C11 N11 C12 C17 -0.8(3) . . . . ?
C11 N12 C17 C12 -1.6(4) . . . . ?
C11 N12 C17 C16 178.0(4) . . . . ?
C11 N12 C18 C19 -90.4(4) . . . . ?
C12 N11 C11 N12 -0.2(4) . . . . ?
C12 N11 C11 C10 173.2(3) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C13 C12 C17 N12 -178.6(3) . . . . ?
C13 C12 C17 C16 1.8(5) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C14 C15 C16 C17 -1.1(6) . . . . ?
C15 C16 C17 N12 -179.7(4) . . . . ?
C15 C16 C17 C12 -0.2(5) . . . . ?
C17 N12 C11 N11 1.2(4) . . . . ?
C17 N12 C11 C10 -172.3(3) . . . . ?
C17 N12 C18 C19 88.8(4) . . . . ?
C17 C12 C13 C14 -2.1(5) . . . . ?
C18 N12 C11 N11 -179.5(3) . . . . ?
C18 N12 C11 C10 7.0(5) . . . . ?
C18 N12 C17 C12 179.0(3) . . . . ?
C18 N12 C17 C16 -1.4(6) . . . . ?
C20 N1 C10 C11 -129.4(3) . . . . ?
C20 N1 C30 C31 64.6(4) . . . . ?
C21 N21 C22 C23 -176.7(3) . . . . ?
C21 N21 C22 C27 0.6(3) . . . . ?
C21 N22 C27 C22 -0.2(3) . . . . ?
C21 N22 C27 C26 178.0(3) . . . . ?
C21 N22 C28 C29 95.9(4) . . . . ?
C22 N21 C21 N22 -0.8(4) . . . . ?
C22 N21 C21 C20 176.3(3) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C23 C22 C27 N22 177.4(3) . . . . ?
C23 C22 C27 C26 -0.9(5) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C25 C26 C27 N22 -177.5(3) . . . . ?
C25 C26 C27 C22 0.4(5) . . . . ?
C27 N22 C21 N21 0.6(4) . . . . ?
C27 N22 C21 C20 -176.4(3) . . . . ?
C27 N22 C28 C29 -84.2(4) . . . . ?
C27 C22 C23 C24 0.9(5) . . . . ?
C28 N22 C21 N21 -179.4(3) . . . . ?
C28 N22 C21 C20 3.6(5) . . . . ?
C28 N22 C27 C22 179.9(3) . . . . ?
C28 N22 C27 C26 -2.0(6) . . . . ?
C30 N1 C10 C11 107.7(3) . . . . ?
C30 N1 C20 C21 -149.6(3) . . . . ?
C31 N31 C32 C33 178.5(4) . . . . ?
C31 N31 C32 C37 0.0(4) . . . . ?
C31 N32 C37 C32 0.1(4) . . . . ?
C31 N32 C37 C36 -179.5(4) . . . . ?
C31 N32 C38 C39 -98.9(4) . . . . ?
C32 N31 C31 N32 0.1(4) . . . . ?
C32 N31 C31 C30 -178.8(3) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C32 C37 N32 -178.8(3) . . . . ?
C33 C32 C37 C36 0.9(5) . . . . ?
C33 C34 C35 C36 0.8(6) . . . . ?
C34 C35 C36 C37 -0.2(6) . . . . ?
C35 C36 C37 N32 178.9(4) . . . . ?
C35 C36 C37 C32 -0.6(5) . . . . ?
C37 N32 C31 N31 -0.1(4) . . . . ?
C37 N32 C31 C30 178.8(3) . . . . ?
C37 N32 C38 C39 76.3(4) . . . . ?
C37 C32 C33 C34 -0.3(5) . . . . ?
C38 N32 C31 N31 175.8(3) . . . . ?
C38 N32 C31 C30 -5.3(5) . . . . ?
C38 N32 C37 C32 -175.9(3) . . . . ?
C38 N32 C37 C36 4.5(6) . . . . ?
O1 S1 C1 F2 -179.1(3) . . . . ?
O1 S1 C1 F3 62.2(3) . . . . ?
O1 S1 C1 F4 -59.2(3) . . . . ?
O2 S1 O1 Sb 148.8(2) . . . . ?
O2 S1 C1 F2 -61.1(3) . . . . ?
O2 S1 C1 F3 -179.8(3) . . . . ?
O2 S1 C1 F4 58.8(4) . . . . ?
O3 S1 O1 Sb 12.7(3) . . . . ?
O3 S1 C1 F2 60.8(3) . . . . ?
O3 S1 C1 F3 -57.8(3) . . . . ?
O3 S1 C1 F4 -179.2(3) . . . . ?
C1 S1 O1 Sb -99.2(2) . . . . ?
O4 S2 C2 F5 174.5(4) . . . . ?
O4 S2 C2 F6 52.6(5) . . . . ?
O4 S2 C2 F7 -66.5(5) . . . . ?
O5 S2 C2 F5 -65.2(5) . . . . ?
O5 S2 C2 F6 172.9(5) . . . . ?
O5 S2 C2 F7 53.9(5) . . . . ?
O6 S2 C2 F5 54.8(5) . . . . ?
O6 S2 C2 F6 -67.1(5) . . . . ?
O6 S2 C2 F7 173.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN Et2O'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
####################################################################### 
# 
# 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_ASRS11028_P-1
_database_code_depnum_ccdc_archive 'CCDC 1578587'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_ASRS11028_P-1       
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note
RESPONSE: These reflections are blocked by the beam stop.
;
# Added during the CSD deposition process: Friday 06 October 2017 10:17 PM
# end Validation Reply Form

_audit_creation_date             2017-10-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C30 H33 N7 P, 3(C F3 O3 S), 3(C2 H3 N)'
_chemical_formula_sum            'C39 H42 F9 N10 O9 P S3'
_chemical_formula_weight         1092.99
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.8599(7)
_cell_length_b                   10.9646(8)
_cell_length_c                   20.3805(14)
_cell_angle_alpha                81.217(2)
_cell_angle_beta                 83.234(2)
_cell_angle_gamma                89.295(2)
_cell_volume                     2381.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9481
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.82
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0594 before and 0.0545 after correction. The Ratio of minimum to maximum transmission is 0.9058. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.5240
_exptl_crystal_description       plate
_exptl_crystal_F_000             1125.6870
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            112259
_diffrn_reflns_theta_full        30.6111
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         2.82
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9853
_diffrn_measured_fraction_theta_max 0.9836
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                10077
_reflns_number_total             14440
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.2144
_refine_diff_density_min         -1.1663
_refine_diff_density_rms         0.1360
_refine_ls_d_res_high            0.6979
_refine_ls_d_res_low             7.2173
_refine_ls_goodness_of_fit_ref   1.0695
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    66
_refine_ls_number_parameters     646
_refine_ls_number_reflns         14440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.0695
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+2.4356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1480
_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 Secondary CH2 refined with riding coordinates:
 C012(H01a,H01b), C018(H01c,H01d), C01F(H01g,H01h), C01H(H01i,H01j), C01J(H01k,
 H01l), C01K(H01m,H01n)
2.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C010(H010), C011(H011), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C019(H019), C01B(H01e), C01C(H01f), C01L(H01o)
2.c Idealised Me refined as rotating group:
 C01R(H01p,H01q,H01r), C01U(H01s,H01t,H01u), C01V(H01,H,Ha), C01W(H01y,Hb,Hc),
 C01X(H01v,H01w,H01x), C01Y(H01z,Hd,He)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
P1 P 0.35486(4) 0.51097(4) 0.72806(2) 0.01235(10) Uani 1.000000 .
S002 S 0.86341(4) 0.18938(5) 0.41760(3) 0.01846(11) Uani 1.000000 .
S003 S 0.53117(6) 0.74977(6) 0.83580(3) 0.03020(13) Uani 1.000000 .
S004 S 0.03304(6) 0.27171(6) 0.88700(3) 0.03541(15) Uani 1.000000 .
O005 O 0.75919(15) 0.25468(16) 0.39205(8) 0.0302(4) Uani 1.000000 .
N006 N 0.30386(14) 0.52707(15) 0.80984(8) 0.0141(3) Uani 1.000000 .
F007 F 0.61384(17) 0.81963(18) 0.93976(8) 0.0511(4) Uani 1.000000 .
O008 O 0.92702(18) 0.11308(16) 0.37360(9) 0.0369(4) Uani 1.000000 .
N009 N 0.45870(15) 0.32704(15) 0.82111(8) 0.0167(3) Uani 1.000000 .
F00A F 0.7244(2) 0.13536(17) 0.53222(9) 0.0595(5) Uani 1.000000 .
O00B O 0.94009(17) 0.26261(18) 0.44929(9) 0.0379(4) Uani 1.000000 .
F00C F 0.71476(18) 0.00328(17) 0.46605(10) 0.0563(5) Uani 1.000000 .
N00D N 0.31023(14) 0.36313(14) 0.71991(8) 0.0133(3) Uani 1.000000 .
N00E N 0.51587(14) 0.51310(15) 0.71742(8) 0.0146(3) Uani 1.000000 .
F00F F 0.87276(18) 0.00998(18) 0.51744(10) 0.0625(6) Uani 1.000000 .
N00G N 0.24041(16) 0.50717(16) 0.91730(8) 0.0187(3) Uani 1.000000 .
O00H O 0.10409(17) 0.33543(17) 0.82805(9) 0.0372(4) Uani 1.000000 .
N00I N 0.71711(15) 0.49671(16) 0.72045(9) 0.0198(3) Uani 1.000000 .
N00J N 0.28663(16) 0.16584(15) 0.71663(9) 0.0187(3) Uani 1.000000 .
F00K F 0.6733(2) 0.93354(18) 0.84737(11) 0.0703(6) Uani 1.000000 .
F00L F 0.75363(16) 0.7541(2) 0.87225(12) 0.0714(7) Uani 1.000000 .
O00M O 0.5164(2) 0.6278(2) 0.87282(12) 0.0536(6) Uani 1.000000 .
F9 F -0.0555(2) 0.04841(18) 0.91454(13) 0.0833(8) Uani 1.000000 .
C00O C 0.21917(17) 0.62424(17) 0.81971(10) 0.0156(4) Uani 1.000000 .
C00P C 0.22268(17) 0.35295(18) 0.67470(9) 0.0148(3) Uani 1.000000 .
O00Q O 0.5871(2) 0.7528(2) 0.76834(11) 0.0563(6) Uani 1.000000 .
O00R O 0.4277(2) 0.8299(2) 0.84426(12) 0.0569(6) Uani 1.000000 .
C00S C 0.34555(17) 0.24722(17) 0.74328(10) 0.0159(4) Uani 1.000000 .
C00T C 0.57449(18) 0.59466(18) 0.66180(10) 0.0166(4) Uani 1.000000 .
C00U C 0.17451(18) 0.71771(18) 0.77527(11) 0.0190(4) Uani 1.000000 .
H00U H 0.20195(18) 0.72858(18) 0.72873(11) 0.0227(5) Uiso 1.000000 R
C00V C 0.70098(18) 0.58237(19) 0.66445(11) 0.0197(4) Uani 1.000000 .
C00W C 0.18076(18) 0.61055(19) 0.88767(10) 0.0183(4) Uani 1.000000 .
C00X C 0.20810(18) 0.22819(19) 0.67305(10) 0.0181(4) Uani 1.000000 .
C00Y C 0.60756(18) 0.45815(18) 0.75131(10) 0.0173(4) Uani 1.000000 .
C00Z C 0.31097(17) 0.45879(18) 0.87081(9) 0.0168(4) Uani 1.000000 .
C010 C 0.5261(2) 0.67488(19) 0.61206(11) 0.0217(4) Uani 1.000000 .
H010 H 0.4394(2) 0.68378(19) 0.61039(11) 0.0260(5) Uiso 1.000000 R
C011 C 0.15840(18) 0.44200(19) 0.63621(10) 0.0187(4) Uani 1.000000 .
H011 H 0.16844(18) 0.52767(19) 0.63709(10) 0.0225(5) Uiso 1.000000 R
C012 C 0.58492(19) 0.3700(2) 0.81433(11) 0.0217(4) Uani 1.000000 .
H01a H 0.59869(19) 0.4112(2) 0.85283(11) 0.0261(5) Uiso 1.000000 R
H01b H 0.64259(19) 0.2995(2) 0.81312(11) 0.0261(5) Uiso 1.000000 R
C013 C 0.0873(2) 0.7945(2) 0.80279(12) 0.0251(4) Uani 1.000000 .
H013 H 0.0532(2) 0.8594(2) 0.77409(12) 0.0302(5) Uiso 1.000000 R
C014 C 0.0789(2) 0.3986(2) 0.59655(11) 0.0245(4) Uani 1.000000 .
H014 H 0.0337(2) 0.4563(2) 0.56918(11) 0.0294(5) Uiso 1.000000 R
C015 C 0.0632(2) 0.2724(2) 0.59546(11) 0.0267(5) Uani 1.000000 .
H015 H 0.0071(2) 0.2468(2) 0.56774(11) 0.0320(6) Uiso 1.000000 R
C016 C 0.0944(2) 0.6880(2) 0.91547(12) 0.0246(4) Uani 1.000000 .
H016 H 0.0688(2) 0.6784(2) 0.96218(12) 0.0295(5) Uiso 1.000000 R
C017 C 0.0479(2) 0.7799(2) 0.87112(13) 0.0281(5) Uani 1.000000 .
H017 H -0.0124(2) 0.8347(2) 0.88760(13) 0.0338(6) Uiso 1.000000 R
C018 C 0.4383(2) 0.21855(19) 0.79177(11) 0.0227(4) Uani 1.000000 .
H01c H 0.5172(2) 0.19252(19) 0.76854(11) 0.0272(5) Uiso 1.000000 R
H01d H 0.4074(2) 0.15012(19) 0.82718(11) 0.0272(5) Uiso 1.000000 R
C019 C 0.1271(2) 0.1844(2) 0.63370(11) 0.0247(4) Uani 1.000000 .
H019 H 0.1165(2) 0.0986(2) 0.63323(11) 0.0296(5) Uiso 1.000000 R
N01A N 0.5711(3) 0.1448(2) 0.92980(13) 0.0481(6) Uani 1.000000 .
C01B C 0.6125(2) 0.7415(2) 0.56474(12) 0.0282(5) Uani 1.000000 .
H01e H 0.5838(2) 0.7975(2) 0.52951(12) 0.0339(6) Uiso 1.000000 R
C01C C 0.7871(2) 0.6493(2) 0.61722(12) 0.0272(5) Uani 1.000000 .
H01f H 0.8737(2) 0.6406(2) 0.61927(12) 0.0327(6) Uiso 1.000000 R
F8 F 0.1229(3) 0.0701(2) 0.85374(16) 0.1106(12) Uani 1.000000 .
O01E O 0.0954(3) 0.2462(3) 0.94480(12) 0.0803(9) Uani 1.000000 .
C01F C 0.3824(2) 0.3424(2) 0.88221(10) 0.0242(4) Uani 1.000000 .
H01g H 0.3247(2) 0.2715(2) 0.89604(10) 0.0291(5) Uiso 1.000000 R
H01h H 0.4352(2) 0.3458(2) 0.91831(10) 0.0291(5) Uiso 1.000000 R
C01G C 0.7901(2) 0.0794(2) 0.48714(12) 0.0289(5) Uani 1.000000 .
C01H C 0.3094(2) 0.03138(19) 0.72525(13) 0.0280(5) Uani 1.000000 .
H01i H 0.3241(2) 0.00208(19) 0.77207(13) 0.0337(6) Uiso 1.000000 R
H01j H 0.2350(2) -0.01173(19) 0.71633(13) 0.0337(6) Uiso 1.000000 R
C01I C 0.6300(2) 0.1074(2) 0.97003(13) 0.0339(5) Uani 1.000000 .
C01J C 0.83869(19) 0.4593(2) 0.74296(13) 0.0284(5) Uani 1.000000 .
H01k H 0.82810(19) 0.3834(2) 0.77639(13) 0.0341(6) Uiso 1.000000 R
H01l H 0.89617(19) 0.4406(2) 0.70439(13) 0.0341(6) Uiso 1.000000 R
C01K C 0.2313(2) 0.4647(2) 0.98983(10) 0.0276(5) Uani 1.000000 .
H01m H 0.1439(2) 0.4687(2) 1.00961(10) 0.0332(6) Uiso 1.000000 R
H01n H 0.2583(2) 0.3777(2) 0.99811(10) 0.0332(6) Uiso 1.000000 R
C01L C 0.7402(2) 0.7291(2) 0.56722(12) 0.0302(5) Uani 1.000000 .
H01o H 0.7959(2) 0.7765(2) 0.53377(12) 0.0362(6) Uiso 1.000000 R
N01M N 1.2693(3) -0.1983(3) 0.29715(16) 0.0575(7) Uani 1.000000 .
N01N N 0.4938(3) 0.3214(3) 0.60327(14) 0.0553(7) Uani 1.000000 .
C01O C 0.5744(3) 0.3648(3) 0.56781(13) 0.0369(6) Uani 1.000000 .
C01P C 0.6486(2) 0.8182(3) 0.87560(14) 0.0357(6) Uani 1.000000 .
O01Q O -0.0900(3) 0.3157(3) 0.90003(18) 0.0973(12) Uani 1.000000 .
C01R C 0.4200(3) -0.0002(2) 0.67869(15) 0.0391(6) Uani 1.000000 .
H01p H 0.4064(9) 0.0303(17) 0.63235(17) 0.0587(9) Uiso 1.000000 GR
H01q H 0.4946(4) 0.0386(16) 0.6891(7) 0.0587(9) Uiso 1.000000 GR
H01r H 0.4305(12) -0.0899(3) 0.6844(8) 0.0587(9) Uiso 1.000000 GR
C01S C 1.2387(2) -0.1009(3) 0.30344(14) 0.0418(6) Uani 1.000000 .
F10 F -0.0386(4) 0.1221(3) 0.81192(16) 0.1404(16) Uani 1.000000 .
C01U C 0.3106(3) 0.5431(3) 1.02267(13) 0.0390(6) Uani 1.000000 .
H01s H 0.3967(4) 0.5413(16) 1.0021(7) 0.0586(9) Uiso 1.000000 GR
H01t H 0.2805(12) 0.6283(5) 1.0169(9) 0.0586(9) Uiso 1.000000 GR
H01u H 0.3063(15) 0.5110(12) 1.0705(2) 0.0586(9) Uiso 1.000000 GR
C01V C 0.6776(3) 0.4210(3) 0.52203(17) 0.0525(9) Uani 1.000000 .
H01 H 0.6816(15) 0.3877(18) 0.4799(5) 0.0787(13) Uiso 1.000000 GR
H H 0.6659(12) 0.5105(4) 0.5135(10) 0.0787(13) Uiso 1.000000 GR
Ha H 0.7550(4) 0.403(2) 0.5418(6) 0.0787(13) Uiso 1.000000 GR
C01W C 0.7051(3) 0.0585(3) 1.02240(16) 0.0527(8) Uani 1.000000 .
H01y H 0.7856(9) 0.1008(16) 1.0145(7) 0.0791(12) Uiso 1.000000 GR
Hb H 0.6627(11) 0.072(2) 1.0659(2) 0.0791(12) Uiso 1.000000 GR
Hc H 0.718(2) -0.0301(6) 1.0221(8) 0.0791(12) Uiso 1.000000 GR
C01X C 0.8935(3) 0.5599(3) 0.77335(19) 0.0493(8) Uani 1.000000 .
H01v H 0.904(2) 0.6350(7) 0.7403(4) 0.0740(12) Uiso 1.000000 GR
H01w H 0.8380(11) 0.5764(15) 0.8125(7) 0.0740(12) Uiso 1.000000 GR
H01x H 0.9745(10) 0.5336(9) 0.7870(11) 0.0740(12) Uiso 1.000000 GR
C01Y C 1.2010(3) 0.0236(3) 0.31148(18) 0.0604(10) Uani 1.000000 .
H01z H 1.179(2) 0.0675(9) 0.2688(4) 0.0906(15) Uiso 1.000000 GR
Hd H 1.1287(16) 0.0207(3) 0.3454(10) 0.0906(15) Uiso 1.000000 GR
He H 1.2693(9) 0.0668(9) 0.3257(13) 0.0906(15) Uiso 1.000000 GR
C01Z C 0.0097(4) 0.1230(3) 0.86566(18) 0.0615(10) Uani 1.000000 .


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 N006 1.7279(16) . ?
P1 N00D 1.7352(16) . ?
P1 N00E 1.7364(16) . ?
S002 O005 1.4387(16) . ?
S002 O008 1.4318(17) . ?
S002 O00B 1.4343(17) . ?
S002 C01G 1.825(2) . ?
S003 O00M 1.433(2) . ?
S003 O00Q 1.432(2) . ?
S003 O00R 1.428(2) . ?
S003 C01P 1.817(3) . ?
S004 O00H 1.4373(18) . ?
S004 O01E 1.417(3) . ?
S004 O01Q 1.425(3) . ?
S004 C01Z 1.779(3) . ?
N006 C00O 1.421(2) . ?
N006 C00Z 1.359(2) . ?
F007 C01P 1.320(3) . ?
N009 C012 1.439(3) . ?
N009 C018 1.441(3) . ?
N009 C01F 1.444(3) . ?
F00A C01G 1.318(3) . ?
F00C C01G 1.327(3) . ?
N00D C00P 1.416(2) . ?
N00D C00S 1.355(2) . ?
N00E C00T 1.423(2) . ?
N00E C00Y 1.361(2) . ?
F00F C01G 1.318(3) . ?
N00G C00W 1.391(3) . ?
N00G C00Z 1.318(2) . ?
N00G C01K 1.473(3) . ?
N00I C00V 1.390(3) . ?
N00I C00Y 1.321(3) . ?
N00I C01J 1.481(3) . ?
N00J C00S 1.321(3) . ?
N00J C00X 1.401(3) . ?
N00J C01H 1.479(3) . ?
F00K C01P 1.323(3) . ?
F00L C01P 1.333(3) . ?
F9 C01Z 1.327(4) . ?
C00O C00U 1.383(3) . ?
C00O C00W 1.385(3) . ?
C00P C00X 1.385(3) . ?
C00P C011 1.391(3) . ?
C00S C018 1.491(3) . ?
C00T C00V 1.385(3) . ?
C00T C010 1.385(3) . ?
C00U H00U 0.9500 . ?
C00U C013 1.386(3) . ?
C00V C01C 1.389(3) . ?
C00W C016 1.387(3) . ?
C00X C019 1.394(3) . ?
C00Y C012 1.482(3) . ?
C00Z C01F 1.487(3) . ?
C010 H010 0.9500 . ?
C010 C01B 1.390(3) . ?
C011 H011 0.9500 . ?
C011 C014 1.384(3) . ?
C012 H01a 0.9900 . ?
C012 H01b 0.9900 . ?
C013 H013 0.9500 . ?
C013 C017 1.393(3) . ?
C014 H014 0.9500 . ?
C014 C015 1.400(3) . ?
C015 H015 0.9500 . ?
C015 C019 1.379(3) . ?
C016 H016 0.9500 . ?
C016 C017 1.380(3) . ?
C017 H017 0.9500 . ?
C018 H01c 0.9900 . ?
C018 H01d 0.9900 . ?
C019 H019 0.9500 . ?
N01A C01I 1.124(4) . ?
C01B H01e 0.9500 . ?
C01B C01L 1.398(3) . ?
C01C H01f 0.9500 . ?
C01C C01L 1.379(4) . ?
F8 C01Z 1.364(5) . ?
C01F H01g 0.9900 . ?
C01F H01h 0.9900 . ?
C01H H01i 0.9900 . ?
C01H H01j 0.9900 . ?
C01H C01R 1.511(4) . ?
C01I C01W 1.453(4) . ?
C01J H01k 0.9900 . ?
C01J H01l 0.9900 . ?
C01J C01X 1.505(4) . ?
C01K H01m 0.9900 . ?
C01K H01n 0.9900 . ?
C01K C01U 1.503(3) . ?
C01L H01o 0.9500 . ?
N01M C01S 1.136(4) . ?
N01N C01O 1.128(4) . ?
C01O C01V 1.449(4) . ?
C01R H01p 0.9800 . ?
C01R H01q 0.9800 . ?
C01R H01r 0.9800 . ?
C01S C01Y 1.447(5) . ?
F10 C01Z 1.270(5) . ?
C01U H01s 0.9800 . ?
C01U H01t 0.9800 . ?
C01U H01u 0.9800 . ?
C01V H01 0.9800 . ?
C01V H 0.9800 . ?
C01V Ha 0.9800 . ?
C01W H01y 0.9800 . ?
C01W Hb 0.9800 . ?
C01W Hc 0.9800 . ?
C01X H01v 0.9800 . ?
C01X H01w 0.9800 . ?
C01X H01x 0.9800 . ?
C01Y H01z 0.9800 . ?
C01Y Hd 0.9800 . ?
C01Y He 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
N00D P1 N006 105.20(8) . . ?
N00E P1 N006 108.75(8) . . ?
N00E P1 N00D 106.44(8) . . ?
O008 S002 O005 114.39(11) . . ?
O00B S002 O005 113.97(11) . . ?
O00B S002 O008 116.16(12) . . ?
C01G S002 O005 102.75(10) . . ?
C01G S002 O008 103.97(11) . . ?
C01G S002 O00B 103.31(11) . . ?
O00Q S003 O00M 113.71(15) . . ?
O00R S003 O00M 115.62(16) . . ?
O00R S003 O00Q 115.28(15) . . ?
C01P S003 O00M 103.33(13) . . ?
C01P S003 O00Q 103.60(13) . . ?
C01P S003 O00R 102.99(13) . . ?
O01E S004 O00H 116.12(14) . . ?
O01Q S004 O00H 115.05(15) . . ?
O01Q S004 O01E 113.6(2) . . ?
C01Z S004 O00H 103.13(13) . . ?
C01Z S004 O01E 103.4(2) . . ?
C01Z S004 O01Q 103.1(2) . . ?
C00O N006 P1 116.78(13) . . ?
C00Z N006 P1 135.62(14) . . ?
C00Z N006 C00O 106.94(15) . . ?
C018 N009 C012 116.14(17) . . ?
C01F N009 C012 116.61(17) . . ?
C01F N009 C018 117.64(18) . . ?
C00P N00D P1 117.02(13) . . ?
C00S N00D P1 135.43(14) . . ?
C00S N00D C00P 107.33(15) . . ?
C00T N00E P1 116.85(13) . . ?
C00Y N00E P1 136.15(14) . . ?
C00Y N00E C00T 106.94(16) . . ?
C00Z N00G C00W 109.37(16) . . ?
C01K N00G C00W 124.54(17) . . ?
C01K N00G C00Z 125.98(18) . . ?
C00Y N00I C00V 109.36(17) . . ?
C01J N00I C00V 124.77(18) . . ?
C01J N00I C00Y 125.83(19) . . ?
C00X N00J C00S 109.18(16) . . ?
C01H N00J C00S 125.70(18) . . ?
C01H N00J C00X 124.81(17) . . ?
C00U C00O N006 131.74(18) . . ?
C00W C00O N006 106.52(17) . . ?
C00W C00O C00U 121.74(18) . . ?
C00X C00P N00D 106.72(16) . . ?
C011 C00P N00D 131.56(18) . . ?
C011 C00P C00X 121.72(18) . . ?
N00J C00S N00D 110.13(17) . . ?
C018 C00S N00D 123.88(17) . . ?
C018 C00S N00J 125.98(17) . . ?
C00V C00T N00E 106.45(17) . . ?
C010 C00T N00E 131.49(18) . . ?
C010 C00T C00V 122.05(18) . . ?
H00U C00U C00O 122.04(12) . . ?
C013 C00U C00O 115.9(2) . . ?
C013 C00U H00U 122.04(13) . . ?
C00T C00V N00I 107.14(17) . . ?
C01C C00V N00I 130.8(2) . . ?
C01C C00V C00T 122.0(2) . . ?
C00O C00W N00G 107.01(17) . . ?
C016 C00W N00G 130.45(19) . . ?
C016 C00W C00O 122.49(19) . . ?
C00P C00X N00J 106.64(17) . . ?
C019 C00X N00J 131.20(19) . . ?
C019 C00X C00P 122.17(19) . . ?
N00I C00Y N00E 110.09(17) . . ?
C012 C00Y N00E 123.90(17) . . ?
C012 C00Y N00I 125.99(18) . . ?
N00G C00Z N006 110.15(17) . . ?
C01F C00Z N006 124.41(17) . . ?
C01F C00Z N00G 125.34(18) . . ?
H010 C010 C00T 122.10(12) . . ?
C01B C010 C00T 115.8(2) . . ?
C01B C010 H010 122.10(14) . . ?
H011 C011 C00P 121.93(11) . . ?
C014 C011 C00P 116.13(19) . . ?
C014 C011 H011 121.93(13) . . ?
C00Y C012 N009 108.11(16) . . ?
H01a C012 N009 110.08(11) . . ?
H01a C012 C00Y 110.08(11) . . ?
H01b C012 N009 110.08(11) . . ?
H01b C012 C00Y 110.08(11) . . ?
H01b C012 H01a 108.4 . . ?
H013 C013 C00U 118.87(13) . . ?
C017 C013 C00U 122.3(2) . . ?
C017 C013 H013 118.87(13) . . ?
H014 C014 C011 118.93(13) . . ?
C015 C014 C011 122.1(2) . . ?
C015 C014 H014 118.93(12) . . ?
H015 C015 C014 119.23(12) . . ?
C019 C015 C014 121.55(19) . . ?
C019 C015 H015 119.23(13) . . ?
H016 C016 C00W 122.04(13) . . ?
C017 C016 C00W 115.9(2) . . ?
C017 C016 H016 122.04(13) . . ?
C016 C017 C013 121.7(2) . . ?
H017 C017 C013 119.16(13) . . ?
H017 C017 C016 119.16(13) . . ?
C00S C018 N009 109.06(16) . . ?
H01c C018 N009 109.87(11) . . ?
H01c C018 C00S 109.87(11) . . ?
H01d C018 N009 109.87(11) . . ?
H01d C018 C00S 109.87(11) . . ?
H01d C018 H01c 108.3 . . ?
C015 C019 C00X 116.3(2) . . ?
H019 C019 C00X 121.85(13) . . ?
H019 C019 C015 121.85(13) . . ?
H01e C01B C010 118.87(14) . . ?
C01L C01B C010 122.3(2) . . ?
C01L C01B H01e 118.87(14) . . ?
H01f C01C C00V 121.74(13) . . ?
C01L C01C C00V 116.5(2) . . ?
C01L C01C H01f 121.74(13) . . ?
C00Z C01F N009 109.02(16) . . ?
H01g C01F N009 109.88(12) . . ?
H01g C01F C00Z 109.88(12) . . ?
H01h C01F N009 109.88(11) . . ?
H01h C01F C00Z 109.88(12) . . ?
H01h C01F H01g 108.3 . . ?
F00A C01G S002 111.81(16) . . ?
F00C C01G S002 111.08(17) . . ?
F00C C01G F00A 107.7(2) . . ?
F00F C01G S002 111.61(17) . . ?
F00F C01G F00A 107.8(2) . . ?
F00F C01G F00C 106.6(2) . . ?
H01i C01H N00J 109.33(12) . . ?
H01j C01H N00J 109.33(12) . . ?
H01j C01H H01i 108.0 . . ?
C01R C01H N00J 111.5(2) . . ?
C01R C01H H01i 109.33(15) . . ?
C01R C01H H01j 109.33(14) . . ?
C01W C01I N01A 179.4(3) . . ?
H01k C01J N00I 109.43(12) . . ?
H01l C01J N00I 109.43(12) . . ?
H01l C01J H01k 108.0 . . ?
C01X C01J N00I 111.0(2) . . ?
C01X C01J H01k 109.43(16) . . ?
C01X C01J H01l 109.43(17) . . ?
H01m C01K N00G 109.48(11) . . ?
H01n C01K N00G 109.48(12) . . ?
H01n C01K H01m 108.1 . . ?
C01U C01K N00G 110.8(2) . . ?
C01U C01K H01m 109.48(14) . . ?
C01U C01K H01n 109.48(15) . . ?
C01C C01L C01B 121.3(2) . . ?
H01o C01L C01B 119.33(14) . . ?
H01o C01L C01C 119.33(13) . . ?
C01V C01O N01N 179.7(4) . . ?
F007 C01P S003 112.01(18) . . ?
F00K C01P S003 111.4(2) . . ?
F00K C01P F007 107.4(2) . . ?
F00L C01P S003 111.17(18) . . ?
F00L C01P F007 106.2(2) . . ?
F00L C01P F00K 108.5(2) . . ?
H01p C01R C01H 109.5 . . ?
H01q C01R C01H 109.5 . . ?
H01q C01R H01p 109.5 . . ?
H01r C01R C01H 109.5 . . ?
H01r C01R H01p 109.5 . . ?
H01r C01R H01q 109.5 . . ?
C01Y C01S N01M 179.4(3) . . ?
H01s C01U C01K 109.5 . . ?
H01t C01U C01K 109.5 . . ?
H01t C01U H01s 109.5 . . ?
H01u C01U C01K 109.5 . . ?
H01u C01U H01s 109.5 . . ?
H01u C01U H01t 109.5 . . ?
H01 C01V C01O 109.5 . . ?
H C01V C01O 109.5 . . ?
H C01V H01 109.5 . . ?
Ha C01V C01O 109.5 . . ?
Ha C01V H01 109.5 . . ?
Ha C01V H 109.5 . . ?
H01y C01W C01I 109.5 . . ?
Hb C01W C01I 109.5 . . ?
Hb C01W H01y 109.5 . . ?
Hc C01W C01I 109.5 . . ?
Hc C01W H01y 109.5 . . ?
Hc C01W Hb 109.5 . . ?
H01v C01X C01J 109.5 . . ?
H01w C01X C01J 109.5 . . ?
H01w C01X H01v 109.5 . . ?
H01x C01X C01J 109.5 . . ?
H01x C01X H01v 109.5 . . ?
H01x C01X H01w 109.5 . . ?
H01z C01Y C01S 109.5 . . ?
Hd C01Y C01S 109.5 . . ?
Hd C01Y H01z 109.5 . . ?
He C01Y C01S 109.5 . . ?
He C01Y H01z 109.5 . . ?
He C01Y Hd 109.5 . . ?
F9 C01Z S004 112.6(2) . . ?
F8 C01Z S004 108.2(3) . . ?
F8 C01Z F9 107.3(3) . . ?
F10 C01Z S004 115.4(3) . . ?
F10 C01Z F9 108.7(3) . . ?
F10 C01Z F8 103.9(4) . . ?

_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_ASRS11050_P-1
_database_code_depnum_ccdc_archive 'CCDC 1578586'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_ASRS11050_P-1       
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         25 Note
RESPONSE: These reflections are blocked by the beam stop.
;
# Added during the CSD deposition process: Friday 06 October 2017 10:16 PM
# end Validation Reply Form

_audit_creation_date             2017-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         
'2(C31 H33 F3 N7 O3 S Sb), 4(C F3 O3 S), 5(C2 H3 N)'
_chemical_formula_sum            'C76 H81 F18 N19 O18 S6 Sb2'
_chemical_formula_weight         2326.49
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sb -0.60640 1.48759 19.64180 19.04550 5.03710 2.68270 5.30340 0.46070 27.90740
75.28250 4.59089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.726(5)
_cell_length_b                   18.899(8)
_cell_length_c                   20.823(8)
_cell_angle_alpha                102.659(14)
_cell_angle_beta                 97.475(14)
_cell_angle_gamma                99.315(14)
_cell_volume                     4750(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8322
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.018
_cell_measurement_theta_min      2.829
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1068 before and 0.0599 after correction. The Ratio of minimum to maximum transmission is 0.9185. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6264
_exptl_crystal_description       block
_exptl_crystal_F_000             2348.5265
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            133890
_diffrn_reflns_theta_full        27.5000
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.72
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.9776
_diffrn_measured_fraction_theta_max 0.9776
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              23
_reflns_limit_k_min              -24
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                16665
_reflns_number_total             21371
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.1889
_refine_diff_density_min         -1.2450
_refine_diff_density_rms         0.1616
_refine_ls_d_res_high            0.7696
_refine_ls_d_res_low             7.4778
_refine_ls_goodness_of_fit_ref   1.0632
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    128
_refine_ls_number_parameters     1263
_refine_ls_number_reflns         21371
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.0631
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+6.1174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0993
_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
 F2-C40 \\sim F3-F1
 with sigma of 0.02
 F5-C41 \\sim F4-F6
 with sigma of 0.02
 F2-F3 \\sim F3-F1
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C3(H3a,H3b), C1'(H1'a,H1'b), C24(H24a,H24b), C29'(H29d,H29e),
 C3'(H3'a,H3'b), C28(H28a,H28b), C5'(H5'a,H5'b), C1(H1a,H1b), C25'(H25d,H25e),
 C27'(H27d,H27e), C26(H26a,H26b)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C17'(H17'), C22(H22), C8'(H8'), C11'(H11'), C20'(H20'),
 C0aa(H0aa), C16'(H16'), C23'(H23'), C10(H10), C22'(H22'), C16(H16), C7(H7),
 C9'(H9'), C14'(H14'), C21'(H21'), C15(H15), C20(H20), C15'(H15'), C10'(H10'),
 C9(H9), C8(H8), C21(H21)
3.c Idealised Me refined as rotating group:
 C28'(H28c,H28d,H28e), C30'(H30a,H30b,H30c), C25(H25a,H25b,H25c), C29(H29a,
 H29b,H29c), C27(H27a,H27b,H27c), C35(H35a,H35b,H35c), C39(H39a,H39b,H39c),
 C31(H31a,H31b,H31c), C26'(H26c,H26d,H26e), C33(H33a,H33b,H33c), C37(H37a,H37b,
 H37c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Sb1 Sb 0.809505(13) 0.500717(9) 0.729684(8) 0.01292(5) Uani 1.000000 .
Sb1' Sb 0.207377(13) 0.008291(10) 0.770402(8) 0.01343(5) Uani 1.000000 .
S003 S 0.21543(5) -0.03548(4) 0.92720(3) 0.01843(14) Uani 1.000000 .
S004 S 0.80895(6) 0.53627(4) 0.56992(3) 0.01969(14) Uani 1.000000 .
S005 S 0.20561(6) 0.07545(4) 0.45926(4) 0.02253(15) Uani 1.000000 .
S006 S 0.78365(6) 0.41850(5) 1.03432(4) 0.02607(16) Uani 1.000000 .
S007 S 0.32917(7) 0.18887(4) 0.80933(4) 0.02865(17) Uani 1.000000 .
S008 S 0.73838(7) 0.31486(4) 0.70149(4) 0.03015(18) Uani 1.000000 .
O009 O 0.12582(17) -0.05070(12) 0.87202(11) 0.0261(5) Uani 1.000000 .
O00A O 0.89790(17) 0.54580(12) 0.62438(11) 0.0274(5) Uani 1.000000 .
F7 F 0.19544(18) 0.10308(11) 0.94590(11) 0.0419(5) Uani 1.000000 .
F16 F 0.81765(19) 0.39605(11) 0.54645(11) 0.0454(5) Uani 1.000000 .
O00D O 0.72885(19) 0.38085(12) 0.75066(11) 0.0296(5) Uani 1.000000 .
O00E O 0.31874(16) -0.01685(13) 0.90727(11) 0.0290(5) Uani 1.000000 .
N7 N 1.07116(17) 0.41001(13) 0.81383(11) 0.0162(5) Uani 1.000000 .
F8 F 0.10694(18) 0.04147(12) 1.00411(12) 0.0473(6) Uani 1.000000 .
O00H O 0.25467(19) 0.13267(13) 0.75643(12) 0.0329(5) Uani 1.000000 .
N2 N 0.86164(17) 0.61894(12) 0.77078(11) 0.0153(4) Uani 1.000000 .
O00J O 0.70471(17) 0.52137(12) 0.58993(12) 0.0290(5) Uani 1.000000 .
N00K N 0.85425(18) 0.51442(13) 0.84644(11) 0.0166(5) Uani 1.000000 .
N1 N 0.66407(18) 0.52586(13) 0.77411(12) 0.0170(5) Uani 1.000000 .
O00M O 0.20788(19) -0.08637(13) 0.96923(11) 0.0312(5) Uani 1.000000 .
N1' N 0.35310(18) -0.00784(13) 0.72403(11) 0.0177(5) Uani 1.000000 .
O00O O 0.17055(18) 0.07895(15) 0.39114(11) 0.0347(6) Uani 1.000000 .
F15 F 0.63856(19) 0.37144(13) 0.61385(12) 0.0533(6) Uani 1.000000 .
N3 N 0.98256(18) 0.47669(13) 0.75766(11) 0.0163(5) Uani 1.000000 .
N5 N 0.56521(18) 0.52684(13) 0.85463(12) 0.0194(5) Uani 1.000000 .
N2' N 0.16060(17) 0.00406(13) 0.65457(11) 0.0158(5) Uani 1.000000 .
F17 F 0.9010(2) 0.45421(13) 0.48510(13) 0.0641(8) Uani 1.000000 .
N4' N 0.15992(17) -0.10958(13) 0.71967(11) 0.0162(5) Uani 1.000000 .
N5' N 0.45078(18) -0.00268(13) 0.64405(11) 0.0172(5) Uani 1.000000 .
N3' N 0.03350(18) 0.03096(13) 0.74575(11) 0.0162(5) Uani 1.000000 .
O00X O 0.8719(2) 0.45627(15) 1.01006(12) 0.0435(7) Uani 1.000000 .
N7' N -0.05989(19) 0.10148(14) 0.69821(12) 0.0205(5) Uani 1.000000 .
F9 F 0.2795(2) 0.07679(14) 1.03140(11) 0.0551(6) Uani 1.000000 .
O010 O 0.12146(18) 0.07504(15) 0.49933(12) 0.0384(6) Uani 1.000000 .
O011 O 0.8215(2) 0.58913(13) 0.53017(12) 0.0354(6) Uani 1.000000 .
O012 O 0.2740(2) 0.02309(14) 0.46646(13) 0.0394(6) Uani 1.000000 .
O013 O 0.8136(2) 0.40196(16) 1.09783(12) 0.0436(6) Uani 1.000000 .
F10 F 0.2500(2) 0.22071(13) 0.49185(14) 0.0639(7) Uani 1.000000 .
F2 F 0.7168(2) 0.33357(14) 0.91302(12) 0.0652(8) Uani 1.000000 D
O016 O 0.7119(2) 0.24721(14) 0.72163(16) 0.0520(7) Uani 1.000000 .
N6' N 0.06569(18) -0.19953(13) 0.63494(12) 0.0209(5) Uani 1.000000 .
O018 O 0.2927(2) 0.25544(14) 0.83225(15) 0.0482(7) Uani 1.000000 .
C019 C 0.9934(2) 0.44990(15) 0.81161(13) 0.0151(5) Uani 1.000000 .
F11 F 0.3319(2) 0.17011(14) 0.56114(12) 0.0651(8) Uani 1.000000 .
C4' C 0.1044(2) -0.12688(16) 0.65774(14) 0.0183(6) Uani 1.000000 .
N6 N 0.95301(18) 0.71441(13) 0.85116(12) 0.0184(5) Uani 1.000000 .
C12' C -0.1005(2) 0.09641(15) 0.75667(14) 0.0195(6) Uani 1.000000 .
F12 F 0.3825(2) 0.17074(17) 0.46576(17) 0.0771(9) Uani 1.000000 .
F14 F 0.53735(19) 0.28774(18) 0.64439(16) 0.0788(9) Uani 1.000000 .
C7' C -0.0418(2) 0.05236(15) 0.78661(14) 0.0159(5) Uani 1.000000 .
C4 C 0.9153(2) 0.64157(15) 0.83340(14) 0.0161(5) Uani 1.000000 .
C6 C 0.5626(2) 0.53814(15) 0.74964(14) 0.0174(5) Uani 1.000000 .
F18 F 0.7286(2) 0.42599(16) 0.46641(13) 0.0765(9) Uani 1.000000 .
C12 C 0.8570(2) 0.68337(15) 0.74784(14) 0.0158(5) Uani 1.000000 .
C6' C 0.3550(2) 0.00354(15) 0.66344(14) 0.0173(5) Uani 1.000000 .
C18 C 1.1139(2) 0.40792(15) 0.75504(14) 0.0178(6) Uani 1.000000 .
C23 C 1.0578(2) 0.44938(15) 0.71963(14) 0.0180(6) Uani 1.000000 .
C2 C 0.6616(2) 0.51994(15) 0.83601(14) 0.0181(6) Uani 1.000000 .
C5 C 0.9176(2) 0.45780(15) 0.86039(14) 0.0164(5) Uani 1.000000 .
H5a H 0.9585(2) 0.47384(15) 0.90662(14) 0.0196(6) Uiso 1.000000 R
H5b H 0.8685(2) 0.40988(15) 0.85533(14) 0.0196(6) Uiso 1.000000 R
C11 C 0.5005(2) 0.53870(16) 0.80047(15) 0.0215(6) Uani 1.000000 .
C19' C 0.5148(2) -0.02083(15) 0.69490(14) 0.0183(6) Uani 1.000000 .
C24' C 0.4534(2) -0.02374(15) 0.74584(14) 0.0176(6) Uani 1.000000 .
C3 C 0.9269(2) 0.58944(16) 0.87683(14) 0.0224(6) Uani 1.000000 .
H3a H 0.9088(2) 0.61055(16) 0.92094(14) 0.0269(7) Uiso 1.000000 R
H3b H 1.0031(2) 0.58338(16) 0.88392(14) 0.0269(7) Uiso 1.000000 R
C13 C 0.8011(2) 0.69464(16) 0.69020(14) 0.0190(6) Uani 1.000000 .
H13 H 0.7582(2) 0.65446(16) 0.65635(14) 0.0228(7) Uiso 1.000000 R
C2' C 0.0196(2) 0.06292(15) 0.69552(14) 0.0172(5) Uani 1.000000 .
C1' C 0.0933(2) 0.06051(16) 0.64534(14) 0.0193(6) Uani 1.000000 .
H1'a H 0.1402(2) 0.10966(16) 0.65219(14) 0.0231(7) Uiso 1.000000 R
H1'b H 0.0508(2) 0.04654(16) 0.59956(14) 0.0231(7) Uiso 1.000000 R
C14 C 0.8106(2) 0.76723(17) 0.68406(16) 0.0239(6) Uani 1.000000 .
H14 H 0.7730(2) 0.77661(17) 0.64527(16) 0.0286(8) Uiso 1.000000 R
C18' C 0.1626(2) -0.17692(15) 0.73795(14) 0.0179(6) Uani 1.000000 .
C24 C 0.5269(2) 0.50978(17) 0.91433(15) 0.0251(7) Uani 1.000000 .
H24a H 0.5897(2) 0.51513(17) 0.94977(15) 0.0301(8) Uiso 1.000000 R
H24b H 0.4817(2) 0.54521(17) 0.93140(15) 0.0301(8) Uiso 1.000000 R
C17' C 0.2167(2) -0.19263(16) 0.79368(16) 0.0232(6) Uani 1.000000 .
H17' H 0.2612(2) -0.15465(16) 0.82885(16) 0.0278(7) Uiso 1.000000 R
C22 C 1.0800(2) 0.45613(17) 0.65710(14) 0.0224(6) Uani 1.000000 .
H22 H 1.0435(2) 0.48468(17) 0.63278(14) 0.0269(7) Uiso 1.000000 R
C29' C 0.4862(2) 0.01125(17) 0.58262(14) 0.0208(6) Uani 1.000000 .
H29d H 0.5272(2) -0.02666(17) 0.56467(14) 0.0250(7) Uiso 1.000000 R
H29e H 0.4220(2) 0.00716(17) 0.54857(14) 0.0250(7) Uiso 1.000000 R
C13' C 0.1023(2) -0.23335(16) 0.68458(16) 0.0220(6) Uani 1.000000 .
C3' C 0.0904(2) -0.07041(16) 0.61963(14) 0.0211(6) Uani 1.000000 .
H3'a H 0.0136(2) -0.06551(16) 0.61374(14) 0.0254(7) Uiso 1.000000 R
H3'b H 0.1089(2) -0.08693(16) 0.57474(14) 0.0254(7) Uiso 1.000000 R
C28 C 1.1016(2) 0.37158(17) 0.86577(15) 0.0226(6) Uani 1.000000 .
H28a H 1.1796(2) 0.37022(17) 0.86945(15) 0.0271(7) Uiso 1.000000 R
H28b H 1.0896(2) 0.39968(17) 0.90935(15) 0.0271(7) Uiso 1.000000 R
C8' C -0.0620(2) 0.03728(17) 0.84721(14) 0.0216(6) Uani 1.000000 .
H8' H -0.0241(2) 0.00622(17) 0.86747(14) 0.0259(7) Uiso 1.000000 R
O027 O 0.8357(2) 0.32740(16) 0.67400(17) 0.0577(8) Uani 1.000000 .
O028 O 0.6863(2) 0.4460(2) 1.02589(17) 0.0642(9) Uani 1.000000 .
F5 F 0.5155(2) 0.26826(16) 0.80457(18) 0.0996(14) Uani 1.000000 D
C17 C 0.9165(2) 0.74337(15) 0.79809(14) 0.0177(5) Uani 1.000000 .
C11' C -0.1803(2) 0.12813(17) 0.78487(17) 0.0265(7) Uani 1.000000 .
H11' H -0.2204(2) 0.15755(17) 0.76381(17) 0.0318(8) Uiso 1.000000 R
C5' C 0.2611(2) 0.02091(18) 0.62454(14) 0.0212(6) Uani 1.000000 .
H5'a H 0.2491(2) -0.00872(18) 0.57776(14) 0.0255(7) Uiso 1.000000 R
H5'b H 0.2759(2) 0.07389(18) 0.62422(14) 0.0255(7) Uiso 1.000000 R
O02D O 0.3777(3) 0.15586(17) 0.85874(16) 0.0652(9) Uani 1.000000 .
N8 N 0.7594(3) 0.64848(18) 1.00387(16) 0.0424(7) Uani 1.000000 .
C20' C 0.6184(2) -0.03684(17) 0.69978(15) 0.0232(6) Uani 1.000000 .
H20' H 0.6598(2) -0.03540(17) 0.66513(15) 0.0279(7) Uiso 1.000000 R
C0aa C 1.1929(2) 0.37207(17) 0.73117(16) 0.0249(6) Uani 1.000000 .
H0aa H 1.2308(2) 0.34468(17) 0.75603(16) 0.0298(8) Uiso 1.000000 R
C16' C 0.2027(3) -0.26693(18) 0.79580(19) 0.0307(7) Uani 1.000000 .
H16' H 0.2382(3) -0.27984(18) 0.83338(19) 0.0368(9) Uiso 1.000000 R
N9 N 0.7026(3) 0.6972(2) 0.85869(17) 0.0458(8) Uani 1.000000 .
C23' C 0.4931(2) -0.04216(17) 0.80427(15) 0.0222(6) Uani 1.000000 .
H23' H 0.4516(2) -0.04417(17) 0.83883(15) 0.0267(7) Uiso 1.000000 R
C1 C 0.7541(2) 0.50381(18) 0.87766(15) 0.0240(6) Uani 1.000000 .
H1a H 0.7369(2) 0.45223(18) 0.88191(15) 0.0288(8) Uiso 1.000000 R
H1b H 0.7674(2) 0.53719(18) 0.92297(15) 0.0288(8) Uiso 1.000000 R
F13 F 0.6436(3) 0.25538(16) 0.57867(14) 0.0889(11) Uani 1.000000 .
C10 C 0.3960(2) 0.55239(18) 0.79334(17) 0.0284(7) Uani 1.000000 .
H10 H 0.3545(2) 0.55356(18) 0.82818(17) 0.0341(8) Uiso 1.000000 R
F3 F 0.8332(4) 0.2961(2) 0.97149(16) 0.1144(16) Uani 1.000000 D
C22' C 0.5965(2) -0.05742(18) 0.80931(16) 0.0262(7) Uani 1.000000 .
H22' H 0.6270(2) -0.06990(18) 0.84846(16) 0.0314(8) Uiso 1.000000 R
C16 C 0.9278(2) 0.81621(16) 0.79194(16) 0.0224(6) Uani 1.000000 .
H16 H 0.9701(2) 0.85645(16) 0.82598(16) 0.0269(7) Uiso 1.000000 R
C45 C 0.8146(3) 0.44833(18) 0.51387(16) 0.0301(7) Uani 1.000000 .
C7 C 0.5224(2) 0.55086(17) 0.68878(15) 0.0235(6) Uani 1.000000 .
H7 H 0.5644(2) 0.55097(17) 0.65428(15) 0.0282(7) Uiso 1.000000 R
C9' C -0.1401(2) 0.06989(18) 0.87628(15) 0.0267(7) Uani 1.000000 .
H9' H -0.1546(2) 0.06194(18) 0.91802(15) 0.0321(8) Uiso 1.000000 R
C14' C 0.0873(2) -0.30779(17) 0.68676(18) 0.0283(7) Uani 1.000000 .
H14' H 0.0447(2) -0.34596(17) 0.65098(18) 0.0340(9) Uiso 1.000000 R
C21' C 0.6569(2) -0.05482(18) 0.75773(17) 0.0276(7) Uani 1.000000 .
H21' H 0.7272(2) -0.06592(18) 0.76309(17) 0.0331(8) Uiso 1.000000 R
C25' C -0.0994(3) 0.1410(2) 0.64863(18) 0.0341(8) Uani 1.000000 .
H25d H -0.1219(3) 0.1055(2) 0.60438(18) 0.0409(9) Uiso 1.000000 R
H25e H -0.1640(3) 0.1596(2) 0.66138(18) 0.0409(9) Uiso 1.000000 R
C15 C 0.8739(2) 0.82666(16) 0.73346(17) 0.0251(7) Uani 1.000000 .
H15 H 0.8802(2) 0.87523(16) 0.72684(17) 0.0301(8) Uiso 1.000000 R
F6 F 0.4768(3) 0.16263(19) 0.7372(2) 0.140(2) Uani 1.000000 D
C20 C 1.2131(3) 0.37873(19) 0.66839(17) 0.0307(7) Uani 1.000000 .
H20 H 1.2663(3) 0.35495(19) 0.64966(17) 0.0368(9) Uiso 1.000000 R
N9' N 0.4456(3) 0.3318(2) 0.4182(2) 0.0532(9) Uani 1.000000 .
C15' C 0.1376(3) -0.32267(18) 0.7436(2) 0.0334(8) Uani 1.000000 .
H15' H 0.1278(3) -0.37237(18) 0.7475(2) 0.0400(10) Uiso 1.000000 R
C42 C 0.1992(3) 0.05121(18) 0.98031(16) 0.0285(7) Uani 1.000000 .
C10' C -0.1978(3) 0.11407(18) 0.84583(17) 0.0295(7) Uani 1.000000 .
H10' H -0.2507(3) 0.13520(18) 0.86744(17) 0.0353(9) Uiso 1.000000 R
C27' C -0.0051(2) -0.23728(19) 0.57054(16) 0.0304(7) Uani 1.000000 .
H27d H -0.0635(2) -0.27440(19) 0.57814(16) 0.0365(9) Uiso 1.000000 R
H27e H -0.0391(2) -0.20057(19) 0.55245(16) 0.0365(9) Uiso 1.000000 R
C9 C 0.3563(2) 0.5642(2) 0.73226(18) 0.0335(8) Uani 1.000000 .
H9 H 0.2849(2) 0.5732(2) 0.72481(18) 0.0402(9) Uiso 1.000000 R
C38 C 0.6446(3) 0.7188(2) 0.8244(2) 0.0392(9) Uani 1.000000 .
C28' C 0.0549(3) -0.2752(2) 0.51983(19) 0.0449(10) Uani 1.000000 .
H28c H 0.0036(4) -0.3022(13) 0.4792(6) 0.0674(15) Uiso 1.000000 GR
H28d H 0.1084(16) -0.2381(3) 0.5090(11) 0.0674(15) Uiso 1.000000 GR
H28e H 0.0917(19) -0.3099(12) 0.5383(6) 0.0674(15) Uiso 1.000000 GR
C8 C 0.4177(3) 0.56336(19) 0.68108(17) 0.0316(7) Uani 1.000000 .
H8 H 0.3868(3) 0.57159(19) 0.63997(17) 0.0380(9) Uiso 1.000000 R
C21 C 1.1572(2) 0.41953(19) 0.63202(16) 0.0293(7) Uani 1.000000 .
H21 H 1.1728(2) 0.42209(19) 0.58910(16) 0.0351(9) Uiso 1.000000 R
C30 C 0.6916(3) 0.6803(2) 1.00224(17) 0.0352(8) Uani 1.000000 .
C32 C 0.4398(3) 0.3667(2) 0.4688(2) 0.0377(8) Uani 1.000000 .
C30' C 0.5568(3) 0.08758(18) 0.59601(17) 0.0318(7) Uani 1.000000 .
H30a H 0.5825(16) 0.0944(5) 0.5550(3) 0.0477(11) Uiso 1.000000 GR
H30b H 0.5146(6) 0.12528(18) 0.6107(12) 0.0477(11) Uiso 1.000000 GR
H30c H 0.6188(11) 0.0924(5) 0.6310(9) 0.0477(11) Uiso 1.000000 GR
C25 C 0.4615(3) 0.43152(19) 0.89771(18) 0.0372(8) Uani 1.000000 .
H25a H 0.4012(12) 0.4257(5) 0.8613(9) 0.0558(13) Uiso 1.000000 GR
H25b H 0.5078(6) 0.3963(2) 0.8839(12) 0.0558(13) Uiso 1.000000 GR
H25c H 0.4332(18) 0.4221(5) 0.9372(4) 0.0558(13) Uiso 1.000000 GR
C29 C 1.0373(3) 0.29336(19) 0.8505(2) 0.0407(9) Uani 1.000000 .
H29a H 1.0482(17) 0.2655(5) 0.8071(6) 0.0610(13) Uiso 1.000000 GR
H29b H 1.0616(15) 0.2693(5) 0.8854(7) 0.0610(13) Uiso 1.000000 GR
H29c H 0.9603(4) 0.2946(2) 0.8492(13) 0.0610(13) Uiso 1.000000 GR
N03E N 0.5449(3) 0.1731(2) 1.0914(2) 0.0620(10) Uani 1.000000 .
C27 C 0.9546(3) 0.7908(2) 0.96442(18) 0.0457(10) Uani 1.000000 .
H27a H 0.9153(18) 0.8243(12) 0.9458(6) 0.0686(15) Uiso 1.000000 GR
H27b H 0.9029(16) 0.7512(2) 0.9734(11) 0.0686(15) Uiso 1.000000 GR
H27c H 1.0025(4) 0.8185(14) 1.0061(5) 0.0686(15) Uiso 1.000000 GR
C26 C 1.0207(2) 0.75762(18) 0.91513(16) 0.0291(7) Uani 1.000000 .
H26a H 1.0619(2) 0.72505(18) 0.93473(16) 0.0349(8) Uiso 1.000000 R
H26b H 1.0733(2) 0.79775(18) 0.90661(16) 0.0349(8) Uiso 1.000000 R
C43 C 0.2963(3) 0.1637(2) 0.4961(2) 0.0420(9) Uani 1.000000 .
N8' N 0.2957(3) -0.1516(2) 0.5782(2) 0.0605(11) Uani 1.000000 .
F1 F 0.6739(4) 0.2833(2) 0.99103(19) 0.1318(18) Uani 1.000000 D
C34 C 0.5481(3) 0.1428(2) 1.0382(2) 0.0406(9) Uani 1.000000 .
C35 C 0.5511(3) 0.1041(2) 0.9709(2) 0.0483(10) Uani 1.000000 .
H35a H 0.511(2) 0.1257(11) 0.9392(2) 0.0725(15) Uiso 1.000000 GR
H35b H 0.6264(3) 0.1085(14) 0.9639(5) 0.0725(15) Uiso 1.000000 GR
H35c H 0.518(2) 0.0517(4) 0.9637(5) 0.0725(15) Uiso 1.000000 GR
C39 C 0.5712(4) 0.7440(3) 0.7791(2) 0.0604(12) Uani 1.000000 .
H39a H 0.6121(5) 0.7818(13) 0.7614(12) 0.0906(18) Uiso 1.000000 GR
H39b H 0.5341(19) 0.7022(4) 0.7421(9) 0.0906(18) Uiso 1.000000 GR
H39c H 0.5178(16) 0.7652(16) 0.8031(5) 0.0906(18) Uiso 1.000000 GR
C31 C 0.6029(4) 0.7203(2) 0.9985(2) 0.0519(11) Uani 1.000000 .
H31a H 0.6237(10) 0.7628(10) 0.9799(14) 0.0779(16) Uiso 1.000000 GR
H31b H 0.5386(8) 0.6873(5) 0.9697(12) 0.0779(16) Uiso 1.000000 GR
H31c H 0.5867(17) 0.7376(15) 1.0434(3) 0.0779(16) Uiso 1.000000 GR
C44 C 0.6330(3) 0.3076(2) 0.6324(2) 0.0460(10) Uani 1.000000 .
F4 F 0.3921(5) 0.2454(3) 0.7158(2) 0.164(2) Uani 1.000000 D
C26' C -0.0184(4) 0.2039(3) 0.6427(3) 0.0636(14) Uani 1.000000 .
H26c H 0.0393(15) 0.1851(3) 0.6214(16) 0.095(2) Uiso 1.000000 GR
H26d H -0.0533(7) 0.2326(12) 0.6154(15) 0.095(2) Uiso 1.000000 GR
H26e H 0.012(2) 0.2357(11) 0.6873(3) 0.095(2) Uiso 1.000000 GR
C36 C 0.3366(3) -0.1863(2) 0.6087(3) 0.0594(14) Uani 1.000000 .
C33 C 0.4332(4) 0.4119(3) 0.5332(2) 0.0690(15) Uani 1.000000 .
H33a H 0.378(2) 0.4419(16) 0.5277(3) 0.104(2) Uiso 1.000000 GR
H33b H 0.414(3) 0.3801(3) 0.5629(6) 0.104(2) Uiso 1.000000 GR
H33c H 0.5034(10) 0.4446(15) 0.5527(9) 0.104(2) Uiso 1.000000 GR
C37 C 0.3875(5) -0.2292(3) 0.6489(3) 0.0863(19) Uani 1.000000 .
H37a H 0.437(3) -0.2545(19) 0.6244(9) 0.130(3) Uiso 1.000000 GR
H37b H 0.428(3) -0.1963(4) 0.6909(10) 0.130(3) Uiso 1.000000 GR
H37c H 0.3319(5) -0.2660(16) 0.6584(18) 0.130(3) Uiso 1.000000 GR
C40 C 0.7499(4) 0.3287(2) 0.9755(2) 0.0530(11) Uani 1.000000 D
C41 C 0.4381(4) 0.2156(3) 0.7667(3) 0.082(2) Uani 1.000000 D


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
Sb1 O00D 2.485(2) . ?
Sb1 N2 2.168(2) . ?
Sb1 N00K 2.370(2) . ?
Sb1 N1 2.246(2) . ?
Sb1 N3 2.346(2) . ?
Sb1' O00H 2.421(2) . ?
Sb1' N1' 2.233(2) . ?
Sb1' N2' 2.389(2) . ?
Sb1' N4' 2.193(2) . ?
Sb1' N3' 2.335(2) . ?
S003 O009 1.453(2) . ?
S003 O00E 1.443(2) . ?
S003 O00M 1.436(2) . ?
S003 C42 1.823(3) . ?
S004 O00A 1.453(2) . ?
S004 O00J 1.445(2) . ?
S004 O011 1.433(2) . ?
S004 C45 1.828(3) . ?
S005 O00O 1.450(2) . ?
S005 O010 1.441(2) . ?
S005 O012 1.438(2) . ?
S005 C43 1.813(4) . ?
S006 O00X 1.440(2) . ?
S006 O013 1.443(3) . ?
S006 O028 1.425(3) . ?
S006 C40 1.811(4) . ?
S007 O00H 1.459(2) . ?
S007 O018 1.418(3) . ?
S007 O02D 1.439(3) . ?
S007 C41 1.804(5) . ?
S008 O00D 1.463(2) . ?
S008 O016 1.434(3) . ?
S008 O027 1.438(3) . ?
S008 C44 1.800(4) . ?
F7 C42 1.338(4) . ?
F16 C45 1.318(4) . ?
N7 C019 1.339(3) . ?
N7 C18 1.398(3) . ?
N7 C28 1.474(4) . ?
F8 C42 1.335(4) . ?
N2 C4 1.333(4) . ?
N2 C12 1.409(3) . ?
N00K C5 1.495(3) . ?
N00K C3 1.515(4) . ?
N00K C1 1.509(3) . ?
N1 C6 1.399(4) . ?
N1 C2 1.322(4) . ?
N1' C6' 1.328(4) . ?
N1' C24' 1.400(4) . ?
F15 C44 1.338(4) . ?
N3 C019 1.330(3) . ?
N3 C23 1.410(3) . ?
N5 C2 1.351(3) . ?
N5 C11 1.389(4) . ?
N5 C24 1.473(4) . ?
N2' C1' 1.501(4) . ?
N2' C3' 1.511(4) . ?
N2' C5' 1.513(3) . ?
F17 C45 1.319(4) . ?
N4' C4' 1.331(4) . ?
N4' C18' 1.410(4) . ?
N5' C6' 1.348(3) . ?
N5' C19' 1.388(4) . ?
N5' C29' 1.472(3) . ?
N3' C7' 1.412(3) . ?
N3' C2' 1.324(4) . ?
N7' C12' 1.399(4) . ?
N7' C2' 1.339(4) . ?
N7' C25' 1.484(4) . ?
F9 C42 1.319(4) . ?
F10 C43 1.322(5) . ?
F2 C40 1.341(5) . ?
N6' C4' 1.337(4) . ?
N6' C13' 1.398(4) . ?
N6' C27' 1.475(4) . ?
C019 C5 1.490(4) . ?
F11 C43 1.344(4) . ?
C4' C3' 1.482(4) . ?
N6 C4 1.334(3) . ?
N6 C17 1.397(4) . ?
N6 C26 1.476(4) . ?
C12' C7' 1.395(4) . ?
C12' C11' 1.391(4) . ?
F12 C43 1.339(5) . ?
F14 C44 1.288(5) . ?
C7' C8' 1.399(4) . ?
C4 C3 1.488(4) . ?
C6 C11 1.400(4) . ?
C6 C7 1.390(4) . ?
F18 C45 1.319(4) . ?
C12 C13 1.389(4) . ?
C12 C17 1.397(4) . ?
C6' C5' 1.478(4) . ?
C18 C23 1.402(4) . ?
C18 C0aa 1.385(4) . ?
C23 C22 1.396(4) . ?
C2 C1 1.483(4) . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C11 C10 1.391(4) . ?
C19' C24' 1.402(4) . ?
C19' C20' 1.396(4) . ?
C24' C23' 1.393(4) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.393(4) . ?
C2' C1' 1.490(4) . ?
C1' H1'a 0.9900 . ?
C1' H1'b 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.398(4) . ?
C18' C17' 1.385(4) . ?
C18' C13' 1.398(4) . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?
C24 C25 1.518(4) . ?
C17' H17' 0.9500 . ?
C17' C16' 1.398(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.383(4) . ?
C29' H29d 0.9900 . ?
C29' H29e 0.9900 . ?
C29' C30' 1.518(4) . ?
C13' C14' 1.400(4) . ?
C3' H3'a 0.9900 . ?
C3' H3'b 0.9900 . ?
C28 H28a 0.9900 . ?
C28 H28b 0.9900 . ?
C28 C29 1.514(4) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.387(4) . ?
F5 C41 1.311(5) . ?
C17 C16 1.397(4) . ?
C11' H11' 0.9500 . ?
C11' C10' 1.390(5) . ?
C5' H5'a 0.9900 . ?
C5' H5'b 0.9900 . ?
N8 C30 1.129(5) . ?
C20' H20' 0.9500 . ?
C20' C21' 1.375(5) . ?
C0aa H0aa 0.9500 . ?
C0aa C20 1.393(4) . ?
C16' H16' 0.9500 . ?
C16' C15' 1.399(5) . ?
N9 C38 1.146(5) . ?
C23' H23' 0.9500 . ?
C23' C22' 1.387(4) . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
F13 C44 1.357(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(5) . ?
F3 C40 1.312(6) . ?
C22' H22' 0.9500 . ?
C22' C21' 1.405(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(4) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.396(5) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.378(5) . ?
C21' H21' 0.9500 . ?
C25' H25d 0.9900 . ?
C25' H25e 0.9900 . ?
C25' C26' 1.480(5) . ?
C15 H15 0.9500 . ?
F6 C41 1.260(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(5) . ?
N9' C32 1.133(5) . ?
C15' H15' 0.9500 . ?
C10' H10' 0.9500 . ?
C27' H27d 0.9900 . ?
C27' H27e 0.9900 . ?
C27' C28' 1.505(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.400(5) . ?
C38 C39 1.449(7) . ?
C28' H28c 0.9800 . ?
C28' H28d 0.9800 . ?
C28' H28e 0.9800 . ?
C8 H8 0.9500 . ?
C21 H21 0.9500 . ?
C30 C31 1.460(6) . ?
C32 C33 1.444(6) . ?
C30' H30a 0.9800 . ?
C30' H30b 0.9800 . ?
C30' H30c 0.9800 . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
N03E C34 1.140(5) . ?
C27 H27a 0.9800 . ?
C27 H27b 0.9800 . ?
C27 H27c 0.9800 . ?
C27 C26 1.506(5) . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?
N8' C36 1.145(6) . ?
F1 C40 1.308(5) . ?
C34 C35 1.440(6) . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C39 H39a 0.9800 . ?
C39 H39b 0.9800 . ?
C39 H39c 0.9800 . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
F4 C41 1.411(9) . ?
C26' H26c 0.9800 . ?
C26' H26d 0.9800 . ?
C26' H26e 0.9800 . ?
C36 C37 1.451(8) . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 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
N2 Sb1 O00D 146.03(8) . . ?
N00K Sb1 O00D 74.07(8) . . ?
N00K Sb1 N2 75.45(8) . . ?
N1 Sb1 O00D 76.85(8) . . ?
N1 Sb1 N2 80.21(8) . . ?
N1 Sb1 N00K 72.93(8) . . ?
N3 Sb1 O00D 89.61(8) . . ?
N3 Sb1 N2 93.36(8) . . ?
N3 Sb1 N00K 69.23(8) . . ?
N3 Sb1 N1 142.01(8) . . ?
N1' Sb1' O00H 83.32(8) . . ?
N2' Sb1' O00H 71.93(8) . . ?
N2' Sb1' N1' 72.84(8) . . ?
N4' Sb1' O00H 145.66(8) . . ?
N4' Sb1' N1' 79.94(8) . . ?
N4' Sb1' N2' 74.55(8) . . ?
N3' Sb1' O00H 81.11(8) . . ?
N3' Sb1' N1' 141.40(8) . . ?
N3' Sb1' N2' 68.79(7) . . ?
N3' Sb1' N4' 93.67(8) . . ?
O00E S003 O009 112.44(13) . . ?
O00M S003 O009 114.73(14) . . ?
O00M S003 O00E 116.61(14) . . ?
C42 S003 O009 103.06(14) . . ?
C42 S003 O00E 103.77(14) . . ?
C42 S003 O00M 104.12(14) . . ?
O00J S004 O00A 112.46(13) . . ?
O011 S004 O00A 115.10(14) . . ?
O011 S004 O00J 116.08(15) . . ?
C45 S004 O00A 103.47(15) . . ?
C45 S004 O00J 102.98(14) . . ?
C45 S004 O011 104.71(15) . . ?
O010 S005 O00O 114.29(14) . . ?
O012 S005 O00O 115.19(15) . . ?
O012 S005 O010 114.58(16) . . ?
C43 S005 O00O 103.65(16) . . ?
C43 S005 O010 104.17(18) . . ?
C43 S005 O012 102.84(17) . . ?
O013 S006 O00X 114.44(15) . . ?
O028 S006 O00X 114.61(19) . . ?
O028 S006 O013 116.08(17) . . ?
C40 S006 O00X 102.45(19) . . ?
C40 S006 O013 103.92(18) . . ?
C40 S006 O028 102.8(2) . . ?
O018 S007 O00H 115.82(16) . . ?
O02D S007 O00H 110.68(16) . . ?
O02D S007 O018 117.70(19) . . ?
C41 S007 O00H 102.10(19) . . ?
C41 S007 O018 104.2(2) . . ?
C41 S007 O02D 104.1(3) . . ?
O016 S008 O00D 114.12(16) . . ?
O027 S008 O00D 111.09(15) . . ?
O027 S008 O016 117.96(18) . . ?
C44 S008 O00D 103.93(18) . . ?
C44 S008 O016 104.41(17) . . ?
C44 S008 O027 103.4(2) . . ?
S008 O00D Sb1 115.39(12) . . ?
C18 N7 C019 106.6(2) . . ?
C28 N7 C019 127.0(2) . . ?
C28 N7 C18 126.2(2) . . ?
S007 O00H Sb1' 119.37(14) . . ?
C4 N2 Sb1 117.27(18) . . ?
C12 N2 Sb1 136.52(18) . . ?
C12 N2 C4 106.2(2) . . ?
C5 N00K Sb1 110.32(16) . . ?
C3 N00K Sb1 108.38(16) . . ?
C3 N00K C5 106.8(2) . . ?
C1 N00K Sb1 111.31(17) . . ?
C1 N00K C5 107.4(2) . . ?
C1 N00K C3 112.5(2) . . ?
C6 N1 Sb1 135.35(18) . . ?
C2 N1 Sb1 117.44(18) . . ?
C2 N1 C6 106.6(2) . . ?
C6' N1' Sb1' 118.23(18) . . ?
C24' N1' Sb1' 134.52(18) . . ?
C24' N1' C6' 107.1(2) . . ?
C019 N3 Sb1 113.09(17) . . ?
C23 N3 Sb1 133.52(18) . . ?
C23 N3 C019 105.2(2) . . ?
C11 N5 C2 106.7(2) . . ?
C24 N5 C2 127.0(3) . . ?
C24 N5 C11 125.2(2) . . ?
C1' N2' Sb1' 110.52(16) . . ?
C3' N2' Sb1' 108.72(16) . . ?
C3' N2' C1' 106.1(2) . . ?
C5' N2' Sb1' 110.72(16) . . ?
C5' N2' C1' 107.7(2) . . ?
C5' N2' C3' 113.0(2) . . ?
C4' N4' Sb1' 117.02(19) . . ?
C18' N4' Sb1' 136.03(19) . . ?
C18' N4' C4' 106.5(2) . . ?
C19' N5' C6' 107.4(2) . . ?
C29' N5' C6' 127.5(2) . . ?
C29' N5' C19' 125.0(2) . . ?
C7' N3' Sb1' 132.23(18) . . ?
C2' N3' Sb1' 114.23(17) . . ?
C2' N3' C7' 105.6(2) . . ?
C2' N7' C12' 106.7(2) . . ?
C25' N7' C12' 126.2(2) . . ?
C25' N7' C2' 127.2(2) . . ?
C13' N6' C4' 107.1(2) . . ?
C27' N6' C4' 126.9(3) . . ?
C27' N6' C13' 126.0(3) . . ?
N3 C019 N7 113.6(2) . . ?
C5 C019 N7 124.1(2) . . ?
C5 C019 N3 122.0(2) . . ?
N6' C4' N4' 112.4(3) . . ?
C3' C4' N4' 122.3(2) . . ?
C3' C4' N6' 125.3(3) . . ?
C17 N6 C4 107.6(2) . . ?
C26 N6 C4 126.9(3) . . ?
C26 N6 C17 125.5(2) . . ?
C7' C12' N7' 106.5(2) . . ?
C11' C12' N7' 130.7(3) . . ?
C11' C12' C7' 122.8(3) . . ?
C12' C7' N3' 107.9(2) . . ?
C8' C7' N3' 131.3(3) . . ?
C8' C7' C12' 120.8(3) . . ?
N6 C4 N2 112.2(2) . . ?
C3 C4 N2 121.9(2) . . ?
C3 C4 N6 125.9(2) . . ?
C11 C6 N1 107.5(2) . . ?
C7 C6 N1 131.1(3) . . ?
C7 C6 C11 121.4(3) . . ?
C13 C12 N2 131.9(3) . . ?
C17 C12 N2 107.5(2) . . ?
C17 C12 C13 120.5(3) . . ?
N5' C6' N1' 111.6(2) . . ?
C5' C6' N1' 122.0(2) . . ?
C5' C6' N5' 126.4(2) . . ?
C23 C18 N7 106.4(2) . . ?
C0aa C18 N7 130.5(3) . . ?
C0aa C18 C23 123.1(3) . . ?
C18 C23 N3 108.1(2) . . ?
C22 C23 N3 131.6(3) . . ?
C22 C23 C18 120.3(3) . . ?
N5 C2 N1 112.4(3) . . ?
C1 C2 N1 122.3(2) . . ?
C1 C2 N5 125.1(2) . . ?
C019 C5 N00K 107.5(2) . . ?
H5a C5 N00K 110.21(14) . . ?
H5a C5 C019 110.21(15) . . ?
H5b C5 N00K 110.21(14) . . ?
H5b C5 C019 110.21(15) . . ?
H5b C5 H5a 108.5 . . ?
C6 C11 N5 106.8(2) . . ?
C10 C11 N5 130.8(3) . . ?
C10 C11 C6 122.3(3) . . ?
C24' C19' N5' 106.6(2) . . ?
C20' C19' N5' 131.5(3) . . ?
C20' C19' C24' 121.8(3) . . ?
C19' C24' N1' 107.2(2) . . ?
C23' C24' N1' 131.1(2) . . ?
C23' C24' C19' 121.7(3) . . ?
C4 C3 N00K 111.8(2) . . ?
H3a C3 N00K 109.25(14) . . ?
H3a C3 C4 109.25(15) . . ?
H3b C3 N00K 109.25(14) . . ?
H3b C3 C4 109.25(15) . . ?
H3b C3 H3a 107.9 . . ?
H13 C13 C12 121.36(16) . . ?
C14 C13 C12 117.3(3) . . ?
C14 C13 H13 121.36(18) . . ?
N7' C2' N3' 113.4(2) . . ?
C1' C2' N3' 121.7(2) . . ?
C1' C2' N7' 124.7(2) . . ?
C2' C1' N2' 107.4(2) . . ?
H1'a C1' N2' 110.23(14) . . ?
H1'a C1' C2' 110.23(16) . . ?
H1'b C1' N2' 110.23(14) . . ?
H1'b C1' C2' 110.23(15) . . ?
H1'b C1' H1'a 108.5 . . ?
H14 C14 C13 119.12(18) . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.12(18) . . ?
C17' C18' N4' 131.6(3) . . ?
C13' C18' N4' 107.0(3) . . ?
C13' C18' C17' 121.3(3) . . ?
H24a C24 N5 109.54(16) . . ?
H24b C24 N5 109.54(16) . . ?
H24b C24 H24a 108.1 . . ?
C25 C24 N5 110.5(2) . . ?
C25 C24 H24a 109.5(2) . . ?
C25 C24 H24b 109.54(18) . . ?
H17' C17' C18' 121.54(17) . . ?
C16' C17' C18' 116.9(3) . . ?
C16' C17' H17' 121.5(2) . . ?
H22 C22 C23 121.38(18) . . ?
C21 C22 C23 117.2(3) . . ?
C21 C22 H22 121.38(19) . . ?
H29d C29' N5' 109.41(15) . . ?
H29e C29' N5' 109.41(14) . . ?
H29e C29' H29d 108.0 . . ?
C30' C29' N5' 111.1(2) . . ?
C30' C29' H29d 109.41(17) . . ?
C30' C29' H29e 109.41(18) . . ?
C18' C13' N6' 106.9(2) . . ?
C14' C13' N6' 131.3(3) . . ?
C14' C13' C18' 121.9(3) . . ?
C4' C3' N2' 111.9(2) . . ?
H3'a C3' N2' 109.24(14) . . ?
H3'a C3' C4' 109.24(15) . . ?
H3'b C3' N2' 109.24(14) . . ?
H3'b C3' C4' 109.24(15) . . ?
H3'b C3' H3'a 107.9 . . ?
H28a C28 N7 109.18(14) . . ?
H28b C28 N7 109.18(15) . . ?
H28b C28 H28a 107.9 . . ?
C29 C28 N7 112.1(3) . . ?
C29 C28 H28a 109.18(18) . . ?
C29 C28 H28b 109.18(19) . . ?
H8' C8' C7' 121.62(17) . . ?
C9' C8' C7' 116.8(3) . . ?
C9' C8' H8' 121.62(19) . . ?
C12 C17 N6 106.3(2) . . ?
C16 C17 N6 131.0(3) . . ?
C16 C17 C12 122.6(3) . . ?
H11' C11' C12' 122.09(19) . . ?
C10' C11' C12' 115.8(3) . . ?
C10' C11' H11' 122.09(19) . . ?
C6' C5' N2' 110.5(2) . . ?
H5'a C5' N2' 109.54(14) . . ?
H5'a C5' C6' 109.54(16) . . ?
H5'b C5' N2' 109.54(15) . . ?
H5'b C5' C6' 109.54(16) . . ?
H5'b C5' H5'a 108.1 . . ?
H20' C20' C19' 121.98(18) . . ?
C21' C20' C19' 116.0(3) . . ?
C21' C20' H20' 121.98(17) . . ?
H0aa C0aa C18 122.13(18) . . ?
C20 C0aa C18 115.7(3) . . ?
C20 C0aa H0aa 122.13(19) . . ?
H16' C16' C17' 119.4(2) . . ?
C15' C16' C17' 121.3(3) . . ?
C15' C16' H16' 119.4(2) . . ?
H23' C23' C24' 121.79(16) . . ?
C22' C23' C24' 116.4(3) . . ?
C22' C23' H23' 121.79(18) . . ?
C2 C1 N00K 110.3(2) . . ?
H1a C1 N00K 109.60(15) . . ?
H1a C1 C2 109.60(16) . . ?
H1b C1 N00K 109.60(15) . . ?
H1b C1 C2 109.60(16) . . ?
H1b C1 H1a 108.1 . . ?
H10 C10 C11 122.11(19) . . ?
C9 C10 C11 115.8(3) . . ?
C9 C10 H10 122.11(18) . . ?
H22' C22' C23' 119.31(18) . . ?
C21' C22' C23' 121.4(3) . . ?
C21' C22' H22' 119.31(18) . . ?
H16 C16 C17 121.80(18) . . ?
C15 C16 C17 116.4(3) . . ?
C15 C16 H16 121.80(17) . . ?
F16 C45 S004 111.1(2) . . ?
F17 C45 S004 111.2(2) . . ?
F17 C45 F16 108.1(3) . . ?
F18 C45 S004 111.0(2) . . ?
F18 C45 F16 107.3(3) . . ?
F18 C45 F17 108.0(3) . . ?
H7 C7 C6 121.76(16) . . ?
C8 C7 C6 116.5(3) . . ?
C8 C7 H7 121.8(2) . . ?
H9' C9' C8' 119.12(19) . . ?
C10' C9' C8' 121.8(3) . . ?
C10' C9' H9' 119.12(17) . . ?
H14' C14' C13' 121.8(2) . . ?
C15' C14' C13' 116.4(3) . . ?
C15' C14' H14' 121.81(19) . . ?
C22' C21' C20' 122.6(3) . . ?
H21' C21' C20' 118.68(17) . . ?
H21' C21' C22' 118.68(18) . . ?
H25d C25' N7' 108.78(18) . . ?
H25e C25' N7' 108.78(15) . . ?
H25e C25' H25d 107.7 . . ?
C26' C25' N7' 113.9(3) . . ?
C26' C25' H25d 108.8(3) . . ?
C26' C25' H25e 108.8(2) . . ?
C16 C15 C14 121.4(3) . . ?
H15 C15 C14 119.30(18) . . ?
H15 C15 C16 119.30(17) . . ?
H20 C20 C0aa 119.04(19) . . ?
C21 C20 C0aa 121.9(3) . . ?
C21 C20 H20 119.04(18) . . ?
C14' C15' C16' 122.1(3) . . ?
H15' C15' C16' 118.9(2) . . ?
H15' C15' C14' 118.95(18) . . ?
F7 C42 S003 111.1(2) . . ?
F8 C42 S003 110.3(2) . . ?
F8 C42 F7 107.4(3) . . ?
F9 C42 S003 111.6(2) . . ?
F9 C42 F7 108.0(3) . . ?
F9 C42 F8 108.2(3) . . ?
C9' C10' C11' 122.1(3) . . ?
H10' C10' C11' 118.95(19) . . ?
H10' C10' C9' 118.95(17) . . ?
H27d C27' N6' 109.05(17) . . ?
H27e C27' N6' 109.05(17) . . ?
H27e C27' H27d 107.8 . . ?
C28' C27' N6' 112.7(3) . . ?
C28' C27' H27d 109.1(2) . . ?
C28' C27' H27e 109.1(2) . . ?
H9 C9 C10 118.87(18) . . ?
C8 C9 C10 122.3(3) . . ?
C8 C9 H9 118.87(19) . . ?
C39 C38 N9 178.0(4) . . ?
H28c C28' C27' 109.5 . . ?
H28d C28' C27' 109.5 . . ?
H28d C28' H28c 109.5 . . ?
H28e C28' C27' 109.5 . . ?
H28e C28' H28c 109.5 . . ?
H28e C28' H28d 109.5 . . ?
C9 C8 C7 121.8(3) . . ?
H8 C8 C7 119.1(2) . . ?
H8 C8 C9 119.12(19) . . ?
C20 C21 C22 121.6(3) . . ?
H21 C21 C22 119.19(19) . . ?
H21 C21 C20 119.19(18) . . ?
C31 C30 N8 178.6(4) . . ?
C33 C32 N9' 179.3(5) . . ?
H30a C30' C29' 109.5 . . ?
H30b C30' C29' 109.5 . . ?
H30b C30' H30a 109.5 . . ?
H30c C30' C29' 109.5 . . ?
H30c C30' H30a 109.5 . . ?
H30c C30' H30b 109.5 . . ?
H25a C25 C24 109.5 . . ?
H25b C25 C24 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C24 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H29a C29 C28 109.5 . . ?
H29b C29 C28 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C28 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
C26 C27 H27a 109.5 . . ?
C26 C27 H27b 109.5 . . ?
C26 C27 H27c 109.5 . . ?
C27 C26 N6 112.3(3) . . ?
H26a C26 N6 109.15(17) . . ?
H26a C26 C27 109.2(2) . . ?
H26b C26 N6 109.15(17) . . ?
H26b C26 C27 109.2(2) . . ?
H26b C26 H26a 107.9 . . ?
F10 C43 S005 112.9(3) . . ?
F11 C43 S005 110.6(3) . . ?
F11 C43 F10 107.4(4) . . ?
F12 C43 S005 111.2(3) . . ?
F12 C43 F10 106.7(3) . . ?
F12 C43 F11 107.9(3) . . ?
C35 C34 N03E 179.5(4) . . ?
H35a C35 C34 109.5 . . ?
H35b C35 C34 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C34 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
H39a C39 C38 109.5 . . ?
H39b C39 C38 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C38 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
H31a C31 C30 109.5 . . ?
H31b C31 C30 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C30 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
F15 C44 S008 111.3(3) . . ?
F14 C44 S008 113.3(3) . . ?
F14 C44 F15 108.8(4) . . ?
F13 C44 S008 110.1(3) . . ?
F13 C44 F15 107.2(3) . . ?
F13 C44 F14 105.9(3) . . ?
H26c C26' C25' 109.5 . . ?
H26d C26' C25' 109.5 . . ?
H26d C26' H26c 109.5 . . ?
H26e C26' C25' 109.5 . . ?
H26e C26' H26c 109.5 . . ?
H26e C26' H26d 109.5 . . ?
C37 C36 N8' 178.4(5) . . ?
H33a C33 C32 109.5 . . ?
H33b C33 C32 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C32 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
H37a C37 C36 109.5 . . ?
H37b C37 C36 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C36 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
F2 C40 S006 112.0(3) . . ?
F3 C40 S006 112.5(3) . . ?
F3 C40 F2 104.9(4) . . ?
F1 C40 S006 112.4(4) . . ?
F1 C40 F2 107.7(4) . . ?
F1 C40 F3 106.9(4) . . ?
F5 C41 S007 113.4(4) . . ?
F6 C41 S007 114.6(4) . . ?
F6 C41 F5 110.6(5) . . ?
F4 C41 S007 105.6(4) . . ?
F4 C41 F5 106.2(5) . . ?
F4 C41 F6 105.6(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
F2 F3 1 3
F2 C40 1 1
F5 C41 1 2
F3 F1 1 3
F3 F1 1 1
F4 F6 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.7234 0.3820 0.3820
2 0.0200 1.7203 0.4091 0.4091
3 0.0200 2.1047 0.0007 0.0007

