# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_FWF_fwf
_database_code_depnum_ccdc_archive 'CCDC 2168013'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_audit_creation_date             2022-06-20
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.05.31 svn.r152b0213 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C29 H30 N4 O4, 0.5[C2H3F3O], 0.5[H2O]'
_chemical_formula_sum            'C30 H32.5 F1.5 N4 O5'
_chemical_formula_weight         557.614
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 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 '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 0.00304 '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 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 '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 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 '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      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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.5344(5)
_cell_length_b                   23.7071(16)
_cell_length_c                   24.8206(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.040(5)
_cell_angle_gamma                90
_cell_volume                     5540.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8225
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      76.0270
_cell_measurement_theta_min      2.5670
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       needle
_exptl_crystal_F_000             2360.654
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0229
0 1 0 0.0068
1 0 2 0.0760
-1 0 -2 0.1072
1 1 -1 0.1152
-2 -2 1 0.1234
0 -1 -2 0.0308
0 1 2 0.0045
0 -1 2 0.0077
0 1 -2 0.0291

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.9873
_diffrn_reflns_Laue_measured_fraction_max 0.9873
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42109
_diffrn_reflns_point_group_measured_fraction_full 0.9873
_diffrn_reflns_point_group_measured_fraction_max 0.9873
_diffrn_reflns_theta_full        67.0781
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         2.59
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9873
_diffrn_measured_fraction_theta_max 0.9873
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00   7.00   0.50   60.00    --  -49.41  76.00 -15.00   68
  2  ω   -121.00 -29.00   0.50   60.00    --  -49.41 -76.00-142.00  184
  3  ω     51.00  76.00   0.50   60.00    --   49.41  76.00 -15.00   50
  4  ω     -6.00  69.00   0.50   60.00    --   49.41 -76.00-142.00  150
  5  ω    -47.00 -20.00   0.50   60.00    --  -84.25  76.00 -15.00   54
  6  ω   -134.00-109.00   0.50   60.00    --  -84.25 -76.00-142.00   50
  7  ω     89.00 139.00   0.50   60.00    --  105.75  76.00 -15.00  100
  8  ω     34.00 100.00   0.50   60.00    --  105.75 -76.00-142.00  132
  9  ω   -119.00 -92.00   0.50   60.00    --  -49.41-125.00  60.00   54
 10  ω   -121.00 -96.00   0.50   60.00    --  -49.41 -57.00 -90.00   50
 11  ω    -16.00  23.00   0.50   60.00    --  -49.41  19.00   0.00   78
 12  ω   -121.00 -82.00   0.50   60.00    --  -49.41 -57.00   0.00   78
 13  ω   -114.00 -86.00   0.50   60.00    --  -49.41 -57.00  30.00   56
 14  ω     36.00  95.00   0.50   60.00    --   49.41-125.00-120.00  118
 15  ω   -110.00 -85.00   0.50   60.00    --  -84.25 -76.00-142.00   50
 16  ω    -42.00 -13.00   0.50   60.00    --  -84.25  38.00-180.00   58
 17  ω     34.00  60.00   0.50   60.00    --  105.75 -57.00   0.00   52
 18  ω    141.00 167.00   0.50   60.00    --  105.75 125.00 -90.00   52
 19  ω     34.00  65.00   0.50   60.00    --  105.75 -57.00  60.00   62
 20  ω     35.00  61.00   0.50   60.00    --  105.75 -57.00 150.00   52
 21  ω     35.00  64.00   0.50   60.00    --  105.75 -57.00 -60.00   58
 22  ω     42.00  67.00   0.50   60.00    --  105.75 -57.00 -90.00   50
 23  ω     98.00 166.00   0.50   60.00    --  105.75  19.00 -60.00  136
 24  ω     40.00  65.00   0.50   60.00    --  105.75 -57.00 120.00   50
 25  ω     38.00  64.00   0.50   60.00    --  105.75 -77.00 -90.00   52
 26  ω     76.00 102.00   0.50   60.00    --  105.75 -77.00 -90.00   52
 27  ω     34.00  59.00   0.50   60.00    --  105.75 -57.00-180.00   50
 28  ω     35.00  61.00   0.50   60.00    --  105.75 -57.00  90.00   52
 29  ω     98.00 124.00   0.50   60.00    --  105.75 125.00 -90.00   52
 30  ω    104.00 175.00   0.50   60.00    --  105.75  19.00 -90.00  142
 31  ω     39.00  64.00   0.50   60.00    --  105.75-125.00-120.00   50
 32  ω     67.00  93.00   0.50   60.00    --  105.75 -77.00-120.00   52
 33  ω     37.00  62.00   0.50   60.00    --  105.75 -57.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                5493
_reflns_number_total             9787
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.0975
_refine_diff_density_min         -0.7032
_refine_diff_density_rms         0.1296
_refine_ls_d_res_high            0.8370
_refine_ls_d_res_low             17.0410
_refine_ls_goodness_of_fit_ref   1.0297
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    110
_refine_ls_number_parameters     669
_refine_ls_number_reflns         9787
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0838
_refine_ls_restrained_S_all      1.0269
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1688P)²+1.8094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2327
_refine_ls_wR_factor_ref         0.2819
_refine_special_details          
;
A pocket of disordered solvent molecules (consistent with 
1 trifluoroethanol and 1 water) could not be satisfactorily refined. The 
contribution of this disordered solvent to the observed structure factors was 
masked using Olex2. Also, the molecules forming this crystal are chiral but 
are present in equal proportions because (i) they are present in a 1:1 ratio 
in the asymmetric unit and (ii) they have crystallized in a centrosymmetric 
space group.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
2. Rigid body (RIGU) restrains
 C303, C301, C304, C305, C309, C307, C308, C306
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C201(H20a), C501(H50a), C601(H60a), C101(H101), C301(H30a), C401(H401)
3.b Secondary CH2 refined with riding coordinates:
 C103(H10d,H10e), C203(H20b,H20c), C403(H40d,H40e), C503(H50b,H50c), C603(H60b,
 H60c), C303(H30b,H30c)
3.c Aromatic/amide H refined with riding coordinates:
 N201(H201), N601(H601), N301(H301), N501(H501), N502(H502), C105(H105),
 C510(H510), N202(H202), C106(H106), C405(H405), C509(H509), C406(H406),
 C107(H107), C508(H508), C409(H409), C505(H505), C210(H210), C407(H407),
 C108(H108), C408(H408), C109(H109), C507(H507), C609(H609), C209(H209),
 C205(H205), C208(H208), C207(H207), C608(H608), C605(H605), C306(H306),
 C607(H607), C307(H307), C305(H305), C606(H606), C309(H309), C308(H308)
3.d Idealised Me refined as rotating group:
 N101(H10a,H10b,H10c), N401(H40a,H40b,H40c)
;
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
_atom_site_refinement_flags_adp
O101 O -0.1042(3) 0.24001(13) 0.14399(10) 0.0328(7) Uani 1.000000 . .
O201 O 0.2867(3) 0.22961(13) 0.29272(10) 0.0323(7) Uani 1.000000 . .
O401 O 0.7982(3) 0.22448(13) 0.31656(10) 0.0315(7) Uani 1.000000 . .
O501 O 0.4048(3) 0.24778(13) 0.17318(10) 0.0325(7) Uani 1.000000 . .
O301 O 0.0127(3) 0.26342(14) 0.43594(11) 0.0403(8) Uani 1.000000 . .
O602 O 0.4752(3) 0.26778(15) -0.02177(10) 0.0408(8) Uani 1.000000 . .
O601 O 0.6855(3) 0.25195(14) 0.02695(11) 0.0411(8) Uani 1.000000 . .
O302 O 0.2268(3) 0.25163(16) 0.48265(11) 0.0469(9) Uani 1.000000 . .
N201 N 0.1121(3) 0.24416(14) 0.19619(12) 0.0251(7) Uani 1.000000 . .
H201 H 0.2048(3) 0.24264(14) 0.19767(12) 0.0302(9) Uiso 1.000000 R .
N601 N 0.5829(3) 0.25253(15) 0.12300(12) 0.0292(8) Uani 1.000000 . .
H601 H 0.6743(3) 0.24853(15) 0.12212(12) 0.0350(10) Uiso 1.000000 R .
N301 N 0.1025(3) 0.22923(15) 0.34064(12) 0.0289(8) Uani 1.000000 . .
H301 H 0.0109(3) 0.23540(15) 0.33893(12) 0.0347(9) Uiso 1.000000 R .
N501 N 0.5798(3) 0.22478(15) 0.26633(12) 0.0278(8) Uani 1.000000 . .
H501 H 0.4873(3) 0.22588(15) 0.26575(12) 0.0334(9) Uiso 1.000000 R .
N101 N -0.0116(3) 0.24690(17) 0.05053(13) 0.0339(9) Uani 1.000000 . .
H10a H 0.0160(13) 0.2330(10) 0.01966(19) 0.0407(11) Uiso 1.000000 GR .
H10b H -0.0952(8) 0.2307(9) 0.0554(5) 0.0407(11) Uiso 1.000000 GR .
H10c H -0.023(2) 0.28493(17) 0.0474(7) 0.0407(11) Uiso 1.000000 GR .
N401 N 0.7165(3) 0.22775(18) 0.41170(13) 0.0372(9) Uani 1.000000 . .
H40a H 0.7970(9) 0.2467(9) 0.4073(6) 0.0446(11) Uiso 1.000000 GR .
H40b H 0.6874(12) 0.2391(11) 0.44319(17) 0.0446(11) Uiso 1.000000 GR .
H40c H 0.735(2) 0.1900(2) 0.4133(7) 0.0446(11) Uiso 1.000000 GR .
C102 C 0.0266(4) 0.24020(18) 0.14864(15) 0.0259(9) Uani 1.000000 . .
C202 C 0.1607(4) 0.23529(17) 0.29494(14) 0.0251(9) Uani 1.000000 . .
C502 C 0.5306(4) 0.24172(18) 0.16926(15) 0.0265(9) Uani 1.000000 . .
C402 C 0.6689(4) 0.22763(18) 0.31312(15) 0.0267(9) Uani 1.000000 . .
N502 N 0.3697(4) 0.06509(18) 0.18227(16) 0.0484(10) Uani 1.000000 . .
H502 H 0.2996(4) 0.04618(18) 0.19300(16) 0.0580(12) Uiso 1.000000 R .
C201 C 0.0504(4) 0.25104(18) 0.24579(15) 0.0281(9) Uani 1.000000 . .
H20a H -0.0315(4) 0.22441(18) 0.24420(15) 0.0337(11) Uiso 1.000000 R .
C501 C 0.6395(4) 0.21980(19) 0.21616(14) 0.0289(9) Uani 1.000000 . .
H50a H 0.7255(4) 0.24448(19) 0.21931(14) 0.0347(11) Uiso 1.000000 R .
C511 C 0.5183(4) 0.10187(19) 0.13012(17) 0.0341(10) Uani 1.000000 . .
C103 C 0.1621(4) 0.17415(19) 0.09412(16) 0.0325(10) Uani 1.000000 . .
H10d H 0.2110(4) 0.17294(19) 0.06177(16) 0.0390(12) Uiso 1.000000 R .
H10e H 0.2345(4) 0.16756(19) 0.12670(16) 0.0390(12) Uiso 1.000000 R .
C302 C 0.1362(4) 0.2463(2) 0.43886(16) 0.0360(11) Uani 1.000000 . .
C601 C 0.4883(4) 0.2708(2) 0.07465(15) 0.0320(10) Uani 1.000000 . .
H60a H 0.4028(4) 0.2458(2) 0.07081(15) 0.0384(12) Uiso 1.000000 R .
C602 C 0.5586(4) 0.2617(2) 0.02397(16) 0.0346(10) Uani 1.000000 . .
C203 C -0.0059(4) 0.31192(19) 0.25067(16) 0.0322(10) Uani 1.000000 . .
H20b H -0.0513(4) 0.31425(19) 0.28382(16) 0.0386(11) Uiso 1.000000 R .
H20c H -0.0801(4) 0.31947(19) 0.21886(16) 0.0386(11) Uiso 1.000000 R .
C504 C 0.5621(4) 0.1203(2) 0.18579(17) 0.0358(10) Uani 1.000000 . .
C101 C 0.0991(4) 0.2340(2) 0.09831(15) 0.0319(10) Uani 1.000000 . .
H101 H 0.1771(4) 0.2624(2) 0.10015(15) 0.0383(12) Uiso 1.000000 R .
C301 C 0.1847(4) 0.2129(2) 0.39277(15) 0.0364(9) Uani 1.000000 . U
H30a H 0.2882(4) 0.2192(2) 0.39239(15) 0.0436(11) Uiso 1.000000 R .
C401 C 0.6034(4) 0.2399(2) 0.36486(15) 0.0328(10) Uani 1.000000 . .
H401 H 0.5226(4) 0.2132(2) 0.36610(15) 0.0393(12) Uiso 1.000000 R .
C104 C 0.0566(4) 0.1273(2) 0.08976(18) 0.0379(11) Uani 1.000000 . .
C404 C 0.6518(4) 0.3442(2) 0.35470(17) 0.0365(10) Uani 1.000000 . .
C105 C 0.0152(4) 0.1030(2) 0.13601(18) 0.0402(11) Uani 1.000000 . .
H105 H 0.0517(4) 0.1174(2) 0.17110(18) 0.0483(13) Uiso 1.000000 R .
C510 C 0.5696(5) 0.1118(2) 0.08149(17) 0.0373(10) Uani 1.000000 . .
H510 H 0.6486(5) 0.1360(2) 0.08046(17) 0.0448(12) Uiso 1.000000 R .
C403 C 0.5486(4) 0.3001(2) 0.36649(16) 0.0379(11) Uani 1.000000 . .
H40d H 0.4607(4) 0.3037(2) 0.33956(16) 0.0454(13) Uiso 1.000000 R .
H40e H 0.5234(4) 0.3074(2) 0.40307(16) 0.0454(13) Uiso 1.000000 R .
C211 C 0.1880(5) 0.3789(2) 0.3028(2) 0.0425(11) Uani 1.000000 . .
C506 C 0.3984(5) 0.0673(2) 0.12996(18) 0.0394(11) Uani 1.000000 . .
C204 C 0.1042(5) 0.3567(2) 0.25348(19) 0.0413(11) Uani 1.000000 . .
C503 C 0.6848(4) 0.15900(19) 0.20541(16) 0.0339(10) Uani 1.000000 . .
H50b H 0.7388(4) 0.14345(19) 0.23950(16) 0.0407(12) Uiso 1.000000 R .
H50c H 0.7492(4) 0.15983(19) 0.17777(16) 0.0407(12) Uiso 1.000000 R .
N202 N 0.2536(6) 0.4231(2) 0.2314(2) 0.0702(14) Uani 1.000000 . .
H202 H 0.2968(6) 0.4460(2) 0.2114(2) 0.0842(17) Uiso 1.000000 R .
C106 C -0.0790(5) 0.0579(2) 0.1313(2) 0.0462(12) Uani 1.000000 . .
H106 H -0.1094(5) 0.0423(2) 0.1628(2) 0.0555(14) Uiso 1.000000 R .
C405 C 0.6474(5) 0.3652(2) 0.30254(18) 0.0429(11) Uani 1.000000 . .
H405 H 0.5770(5) 0.3518(2) 0.27407(18) 0.0515(14) Uiso 1.000000 R .
C509 C 0.5023(5) 0.0856(2) 0.03471(19) 0.0488(13) Uani 1.000000 . .
H509 H 0.5370(5) 0.0915(2) 0.00129(19) 0.0586(15) Uiso 1.000000 R .
C406 C 0.7441(5) 0.4056(2) 0.2909(2) 0.0512(13) Uani 1.000000 . .
H406 H 0.7382(5) 0.4203(2) 0.2550(2) 0.0615(15) Uiso 1.000000 R .
C107 C -0.1280(5) 0.0358(2) 0.0801(2) 0.0513(13) Uani 1.000000 . .
H107 H -0.1894(5) 0.0040(2) 0.0770(2) 0.0615(16) Uiso 1.000000 R .
C508 C 0.3848(5) 0.0507(2) 0.0354(2) 0.0485(12) Uani 1.000000 . .
H508 H 0.3416(5) 0.0332(2) 0.0025(2) 0.0581(15) Uiso 1.000000 R .
C409 C 0.7577(5) 0.3651(2) 0.39570(19) 0.0460(12) Uani 1.000000 . .
H409 H 0.7619(5) 0.3521(2) 0.43213(19) 0.0552(14) Uiso 1.000000 R .
C505 C 0.4683(5) 0.0973(2) 0.21542(19) 0.0455(12) Uani 1.000000 . .
H505 H 0.4704(5) 0.1026(2) 0.25347(19) 0.0546(14) Uiso 1.000000 R .
C210 C 0.1922(5) 0.3677(2) 0.3580(2) 0.0452(12) Uani 1.000000 . .
H210 H 0.1312(5) 0.3403(2) 0.3700(2) 0.0542(14) Uiso 1.000000 R .
C407 C 0.8480(5) 0.4241(2) 0.3315(3) 0.0553(14) Uani 1.000000 . .
H407 H 0.9157(5) 0.4510(2) 0.3236(3) 0.0663(17) Uiso 1.000000 R .
C108 C -0.0899(5) 0.0587(2) 0.0344(2) 0.0529(13) Uani 1.000000 . .
H108 H -0.1267(5) 0.0436(2) -0.0005(2) 0.0635(16) Uiso 1.000000 R .
C408 C 0.8545(5) 0.4038(2) 0.3840(2) 0.0509(13) Uani 1.000000 . .
H408 H 0.9267(5) 0.4167(2) 0.4120(2) 0.0610(15) Uiso 1.000000 R .
C109 C 0.0026(5) 0.1041(2) 0.03859(19) 0.0464(12) Uani 1.000000 . .
H109 H 0.0298(5) 0.1198(2) 0.00655(19) 0.0557(15) Uiso 1.000000 R .
C507 C 0.3305(5) 0.0409(2) 0.0823(2) 0.0451(12) Uani 1.000000 . .
H507 H 0.2502(5) 0.0173(2) 0.0827(2) 0.0541(14) Uiso 1.000000 R .
C604 C 0.5513(6) 0.3754(2) 0.0805(2) 0.0499(13) Uani 1.000000 . .
C603 C 0.4363(5) 0.3317(2) 0.07908(18) 0.0445(12) Uani 1.000000 . .
H60b H 0.3929(5) 0.3352(2) 0.11263(18) 0.0534(14) Uiso 1.000000 R .
H60c H 0.3614(5) 0.3395(2) 0.04759(18) 0.0534(14) Uiso 1.000000 R .
C609 C 0.6555(6) 0.3829(2) 0.1260(2) 0.0590(14) Uani 1.000000 . .
H609 H 0.6530(6) 0.3598(2) 0.1571(2) 0.0707(17) Uiso 1.000000 R .
C206 C 0.2795(5) 0.4197(2) 0.2870(2) 0.0549(14) Uani 1.000000 . .
C209 C 0.2879(5) 0.3975(2) 0.3948(2) 0.0589(15) Uani 1.000000 . .
H209 H 0.2926(5) 0.3899(2) 0.4326(2) 0.0707(18) Uiso 1.000000 R .
C205 C 0.1482(6) 0.3847(2) 0.2115(2) 0.0569(14) Uani 1.000000 . .
H205 H 0.1123(6) 0.3789(2) 0.1740(2) 0.0682(17) Uiso 1.000000 R .
C303 C 0.1576(8) 0.1508(2) 0.4068(2) 0.0680(14) Uani 1.000000 . U
H30b H 0.2343(8) 0.1385(2) 0.4361(2) 0.0816(17) Uiso 1.000000 R .
H30c H 0.0671(8) 0.1487(2) 0.4216(2) 0.0816(17) Uiso 1.000000 R .
C304 C 0.1504(8) 0.1107(3) 0.3611(2) 0.0701(13) Uani 1.000000 . U
C208 C 0.3765(6) 0.4376(3) 0.3788(3) 0.0685(17) Uani 1.000000 . .
H208 H 0.4411(6) 0.4568(3) 0.4056(3) 0.082(2) Uiso 1.000000 R .
C207 C 0.3737(6) 0.4506(3) 0.3248(3) 0.0693(18) Uani 1.000000 . .
H207 H 0.4328(6) 0.4792(3) 0.3135(3) 0.083(2) Uiso 1.000000 R .
C608 C 0.7622(8) 0.4224(3) 0.1277(3) 0.084(2) Uani 1.000000 . .
H608 H 0.8328(8) 0.4263(3) 0.1591(3) 0.101(3) Uiso 1.000000 R .
C605 C 0.5586(9) 0.4102(3) 0.0357(3) 0.081(2) Uani 1.000000 . .
H605 H 0.4907(9) 0.4056(3) 0.0037(3) 0.097(2) Uiso 1.000000 R .
C306 C 0.2535(10) 0.0435(3) 0.3058(3) 0.0911(18) Uani 1.000000 . U
H306 H 0.3338(10) 0.0227(3) 0.2987(3) 0.109(2) Uiso 1.000000 R .
C607 C 0.7630(9) 0.4560(3) 0.0825(4) 0.095(3) Uani 1.000000 . .
H607 H 0.8362(9) 0.4833(3) 0.0829(4) 0.114(3) Uiso 1.000000 R .
C307 C 0.1255(9) 0.0365(3) 0.2748(3) 0.0922(19) Uani 1.000000 . U
H307 H 0.1196(9) 0.0121(3) 0.2442(3) 0.111(2) Uiso 1.000000 R .
C305 C 0.2648(9) 0.0832(3) 0.3499(3) 0.0925(19) Uani 1.000000 . U
H305 H 0.3547(9) 0.0901(3) 0.3714(3) 0.111(2) Uiso 1.000000 R .
C606 C 0.6623(10) 0.4515(3) 0.0368(3) 0.099(3) Uani 1.000000 . .
H606 H 0.6634(10) 0.4761(3) 0.0066(3) 0.119(3) Uiso 1.000000 R .
C309 C 0.0190(9) 0.0993(3) 0.3262(3) 0.0866(18) Uani 1.000000 . U
H309 H -0.0630(9) 0.1193(3) 0.3328(3) 0.104(2) Uiso 1.000000 R .
C308 C 0.0038(10) 0.0621(3) 0.2843(3) 0.099(2) Uani 1.000000 . U
H308 H -0.0858(10) 0.0543(3) 0.2629(3) 0.119(2) Uiso 1.000000 R .


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
O101 C102 1.235(4) . ?
O201 C202 1.219(4) . ?
O401 C402 1.224(4) . ?
O501 C502 1.227(4) . ?
O301 C302 1.237(5) . ?
O602 C602 1.288(5) . ?
O601 C602 1.223(5) . ?
O302 C302 1.284(5) . ?
N201 H201 0.8800 . ?
N201 C102 1.328(5) . ?
N201 C201 1.454(4) . ?
N601 H601 0.8800 . ?
N601 C502 1.347(5) . ?
N601 C601 1.449(5) . ?
N301 H301 0.8800 . ?
N301 C202 1.347(5) . ?
N301 C301 1.456(5) . ?
N501 H501 0.8800 . ?
N501 C402 1.329(5) . ?
N501 C501 1.453(5) . ?
N101 H10a 0.9100 . ?
N101 H10b 0.9100 . ?
N101 H10c 0.9100 . ?
N101 C101 1.490(5) . ?
N401 H40a 0.9100 . ?
N401 H40b 0.9100 . ?
N401 H40c 0.9100 . ?
N401 C401 1.484(5) . ?
C102 C101 1.527(5) . ?
C202 C201 1.527(5) . ?
C502 C501 1.524(5) . ?
C402 C401 1.541(5) . ?
N502 H502 0.8800 . ?
N502 C506 1.369(6) . ?
N502 C505 1.379(6) . ?
C201 H20a 1.0000 . ?
C201 C203 1.551(6) . ?
C501 H50a 1.0000 . ?
C501 C503 1.540(6) . ?
C511 C504 1.447(6) . ?
C511 C510 1.392(6) . ?
C511 C506 1.407(6) . ?
C103 H10d 0.9900 . ?
C103 H10e 0.9900 . ?
C103 C101 1.550(6) . ?
C103 C104 1.492(6) . ?
C302 C301 1.522(6) . ?
C601 H60a 1.0000 . ?
C601 C602 1.531(5) . ?
C601 C603 1.536(7) . ?
C203 H20b 0.9900 . ?
C203 H20c 0.9900 . ?
C203 C204 1.487(6) . ?
C504 C503 1.506(6) . ?
C504 C505 1.358(6) . ?
C101 H101 1.0000 . ?
C301 H30a 1.0000 . ?
C301 C303 1.545(7) . ?
C401 H401 1.0000 . ?
C401 C403 1.524(6) . ?
C104 C105 1.396(6) . ?
C104 C109 1.404(6) . ?
C404 C403 1.497(6) . ?
C404 C405 1.381(6) . ?
C404 C409 1.406(6) . ?
C105 H105 0.9500 . ?
C105 C106 1.389(7) . ?
C510 H510 0.9500 . ?
C510 C509 1.383(6) . ?
C403 H40d 0.9900 . ?
C403 H40e 0.9900 . ?
C211 C204 1.450(7) . ?
C211 C210 1.391(7) . ?
C211 C206 1.399(7) . ?
C506 C507 1.402(6) . ?
C204 C205 1.356(7) . ?
C503 H50b 0.9900 . ?
C503 H50c 0.9900 . ?
N202 H202 0.8800 . ?
N202 C206 1.366(8) . ?
N202 C205 1.388(7) . ?
C106 H106 0.9500 . ?
C106 C107 1.386(7) . ?
C405 H405 0.9500 . ?
C405 C406 1.392(7) . ?
C509 H509 0.9500 . ?
C509 C508 1.395(7) . ?
C406 H406 0.9500 . ?
C406 C407 1.369(7) . ?
C107 H107 0.9500 . ?
C107 C108 1.358(7) . ?
C508 H508 0.9500 . ?
C508 C507 1.367(7) . ?
C409 H409 0.9500 . ?
C409 C408 1.363(7) . ?
C505 H505 0.9500 . ?
C210 H210 0.9500 . ?
C210 C209 1.379(7) . ?
C407 H407 0.9500 . ?
C407 C408 1.381(8) . ?
C108 H108 0.9500 . ?
C108 C109 1.386(7) . ?
C408 H408 0.9500 . ?
C109 H109 0.9500 . ?
C507 H507 0.9500 . ?
C604 C603 1.505(7) . ?
C604 C609 1.393(7) . ?
C604 C605 1.396(8) . ?
C603 H60b 0.9900 . ?
C603 H60c 0.9900 . ?
C609 H609 0.9500 . ?
C609 C608 1.378(8) . ?
C206 C207 1.400(8) . ?
C209 H209 0.9500 . ?
C209 C208 1.373(9) . ?
C205 H205 0.9500 . ?
C303 H30b 0.9900 . ?
C303 H30c 0.9900 . ?
C303 C304 1.472(8) . ?
C304 C305 1.337(10) . ?
C304 C309 1.434(10) . ?
C208 H208 0.9500 . ?
C208 C207 1.372(10) . ?
C207 H207 0.9500 . ?
C608 H608 0.9500 . ?
C608 C607 1.379(11) . ?
C605 H605 0.9500 . ?
C605 C606 1.389(10) . ?
C306 H306 0.9500 . ?
C306 C307 1.347(11) . ?
C306 C305 1.436(10) . ?
C607 H607 0.9500 . ?
C607 C606 1.370(12) . ?
C307 H307 0.9500 . ?
C307 C308 1.361(11) . ?
C305 H305 0.9500 . ?
C606 H606 0.9500 . ?
C309 H309 0.9500 . ?
C309 C308 1.355(9) . ?
C308 H308 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C102 N201 H201 120.4(2) . . ?
C201 N201 H201 120.42(19) . . ?
C201 N201 C102 119.2(3) . . ?
C502 N601 H601 120.1(2) . . ?
C601 N601 H601 120.10(19) . . ?
C601 N601 C502 119.8(3) . . ?
C202 N301 H301 118.6(2) . . ?
C301 N301 H301 118.6(2) . . ?
C301 N301 C202 122.8(3) . . ?
C402 N501 H501 121.0(2) . . ?
C501 N501 H501 120.97(19) . . ?
C501 N501 C402 118.1(3) . . ?
H10b N101 H10a 109.5 . . ?
H10c N101 H10a 109.5 . . ?
H10c N101 H10b 109.5 . . ?
C101 N101 H10a 109.5 . . ?
C101 N101 H10b 109.5 . . ?
C101 N101 H10c 109.5 . . ?
H40b N401 H40a 109.5 . . ?
H40c N401 H40a 109.5 . . ?
H40c N401 H40b 109.5 . . ?
C401 N401 H40a 109.5 . . ?
C401 N401 H40b 109.5 . . ?
C401 N401 H40c 109.5 . . ?
N201 C102 O101 123.6(3) . . ?
C101 C102 O101 120.2(3) . . ?
C101 C102 N201 116.2(3) . . ?
N301 C202 O201 124.5(3) . . ?
C201 C202 O201 123.4(3) . . ?
C201 C202 N301 112.1(3) . . ?
N601 C502 O501 122.9(3) . . ?
C501 C502 O501 122.4(3) . . ?
C501 C502 N601 114.6(3) . . ?
N501 C402 O401 123.8(3) . . ?
C401 C402 O401 119.3(3) . . ?
C401 C402 N501 116.8(3) . . ?
C506 N502 H502 125.5(3) . . ?
C505 N502 H502 125.5(2) . . ?
C505 N502 C506 109.0(4) . . ?
C202 C201 N201 109.3(3) . . ?
H20a C201 N201 108.2(2) . . ?
H20a C201 C202 108.2(2) . . ?
C203 C201 N201 111.2(3) . . ?
C203 C201 C202 111.6(3) . . ?
C203 C201 H20a 108.2(2) . . ?
C502 C501 N501 108.4(3) . . ?
H50a C501 N501 108.2(2) . . ?
H50a C501 C502 108.2(2) . . ?
C503 C501 N501 112.5(3) . . ?
C503 C501 C502 111.3(3) . . ?
C503 C501 H50a 108.2(2) . . ?
C510 C511 C504 133.5(4) . . ?
C506 C511 C504 107.0(4) . . ?
C506 C511 C510 119.5(4) . . ?
H10e C103 H10d 107.5 . . ?
C101 C103 H10d 108.5(2) . . ?
C101 C103 H10e 108.5(2) . . ?
C104 C103 H10d 108.5(2) . . ?
C104 C103 H10e 108.5(2) . . ?
C104 C103 C101 115.0(3) . . ?
O302 C302 O301 121.7(4) . . ?
C301 C302 O301 121.7(4) . . ?
C301 C302 O302 116.3(4) . . ?
H60a C601 N601 107.1(2) . . ?
C602 C601 N601 110.0(3) . . ?
C602 C601 H60a 107.1(2) . . ?
C603 C601 N601 112.8(3) . . ?
C603 C601 H60a 107.1(2) . . ?
C603 C601 C602 112.3(4) . . ?
O601 C602 O602 122.9(4) . . ?
C601 C602 O602 114.8(3) . . ?
C601 C602 O601 122.3(4) . . ?
H20b C203 C201 108.6(2) . . ?
H20c C203 C201 108.6(2) . . ?
H20c C203 H20b 107.6 . . ?
C204 C203 C201 114.7(3) . . ?
C204 C203 H20b 108.6(2) . . ?
C204 C203 H20c 108.6(2) . . ?
C503 C504 C511 125.9(4) . . ?
C505 C504 C511 106.2(4) . . ?
C505 C504 C503 127.9(4) . . ?
C102 C101 N101 106.0(3) . . ?
C103 C101 N101 111.6(3) . . ?
C103 C101 C102 111.9(3) . . ?
H101 C101 N101 109.1(2) . . ?
H101 C101 C102 109.1(2) . . ?
H101 C101 C103 109.1(2) . . ?
C302 C301 N301 110.2(3) . . ?
H30a C301 N301 110.2(2) . . ?
H30a C301 C302 110.2(2) . . ?
C303 C301 N301 111.6(4) . . ?
C303 C301 C302 104.2(4) . . ?
C303 C301 H30a 110.2(3) . . ?
C402 C401 N401 106.1(3) . . ?
H401 C401 N401 108.8(2) . . ?
H401 C401 C402 108.8(2) . . ?
C403 C401 N401 111.8(3) . . ?
C403 C401 C402 112.6(3) . . ?
C403 C401 H401 108.8(2) . . ?
C105 C104 C103 121.5(4) . . ?
C109 C104 C103 120.2(4) . . ?
C109 C104 C105 118.2(4) . . ?
C405 C404 C403 120.7(4) . . ?
C409 C404 C403 121.6(4) . . ?
C409 C404 C405 117.7(4) . . ?
H105 C105 C104 119.6(3) . . ?
C106 C105 C104 120.7(4) . . ?
C106 C105 H105 119.6(3) . . ?
H510 C510 C511 120.9(3) . . ?
C509 C510 C511 118.2(4) . . ?
C509 C510 H510 120.9(3) . . ?
C404 C403 C401 114.3(3) . . ?
H40d C403 C401 108.7(2) . . ?
H40d C403 C404 108.7(2) . . ?
H40e C403 C401 108.7(2) . . ?
H40e C403 C404 108.7(2) . . ?
H40e C403 H40d 107.6 . . ?
C210 C211 C204 133.5(4) . . ?
C206 C211 C204 107.4(5) . . ?
C206 C211 C210 119.0(5) . . ?
C511 C506 N502 107.6(4) . . ?
C507 C506 N502 130.4(4) . . ?
C507 C506 C511 122.0(4) . . ?
C211 C204 C203 126.1(4) . . ?
C205 C204 C203 127.9(4) . . ?
C205 C204 C211 105.9(4) . . ?
C504 C503 C501 113.6(3) . . ?
H50b C503 C501 108.8(2) . . ?
H50b C503 C504 108.8(2) . . ?
H50c C503 C501 108.8(2) . . ?
H50c C503 C504 108.8(2) . . ?
H50c C503 H50b 107.7 . . ?
C206 N202 H202 125.5(3) . . ?
C205 N202 H202 125.5(3) . . ?
C205 N202 C206 109.0(4) . . ?
H106 C106 C105 120.4(3) . . ?
C107 C106 C105 119.3(5) . . ?
C107 C106 H106 120.4(3) . . ?
H405 C405 C404 119.4(3) . . ?
C406 C405 C404 121.2(5) . . ?
C406 C405 H405 119.4(3) . . ?
H509 C509 C510 119.2(3) . . ?
C508 C509 C510 121.6(5) . . ?
C508 C509 H509 119.2(3) . . ?
H406 C406 C405 120.2(3) . . ?
C407 C406 C405 119.6(5) . . ?
C407 C406 H406 120.2(3) . . ?
H107 C107 C106 119.4(3) . . ?
C108 C107 C106 121.3(5) . . ?
C108 C107 H107 119.4(3) . . ?
H508 C508 C509 119.2(3) . . ?
C507 C508 C509 121.6(4) . . ?
C507 C508 H508 119.2(3) . . ?
H409 C409 C404 119.5(3) . . ?
C408 C409 C404 121.0(5) . . ?
C408 C409 H409 119.5(3) . . ?
C504 C505 N502 110.2(4) . . ?
H505 C505 N502 124.9(2) . . ?
H505 C505 C504 124.9(3) . . ?
H210 C210 C211 121.0(3) . . ?
C209 C210 C211 118.0(5) . . ?
C209 C210 H210 121.0(4) . . ?
H407 C407 C406 119.9(3) . . ?
C408 C407 C406 120.2(5) . . ?
C408 C407 H407 119.9(3) . . ?
H108 C108 C107 120.1(3) . . ?
C109 C108 C107 119.9(5) . . ?
C109 C108 H108 120.1(3) . . ?
C407 C408 C409 120.3(5) . . ?
H408 C408 C409 119.9(3) . . ?
H408 C408 C407 119.9(3) . . ?
C108 C109 C104 120.7(5) . . ?
H109 C109 C104 119.7(3) . . ?
H109 C109 C108 119.7(3) . . ?
C508 C507 C506 117.1(4) . . ?
H507 C507 C506 121.4(3) . . ?
H507 C507 C508 121.4(3) . . ?
C609 C604 C603 122.1(5) . . ?
C605 C604 C603 121.1(5) . . ?
C605 C604 C609 116.8(6) . . ?
C604 C603 C601 114.0(4) . . ?
H60b C603 C601 108.8(2) . . ?
H60b C603 C604 108.8(3) . . ?
H60c C603 C601 108.8(2) . . ?
H60c C603 C604 108.8(3) . . ?
H60c C603 H60b 107.6 . . ?
H609 C609 C604 118.6(3) . . ?
C608 C609 C604 122.8(6) . . ?
C608 C609 H609 118.6(4) . . ?
N202 C206 C211 107.6(5) . . ?
C207 C206 C211 122.5(6) . . ?
C207 C206 N202 129.9(6) . . ?
H209 C209 C210 118.8(4) . . ?
C208 C209 C210 122.4(6) . . ?
C208 C209 H209 118.8(4) . . ?
N202 C205 C204 110.0(5) . . ?
H205 C205 C204 125.0(3) . . ?
H205 C205 N202 125.0(3) . . ?
H30b C303 C301 108.4(3) . . ?
H30c C303 C301 108.4(3) . . ?
H30c C303 H30b 107.5 . . ?
C304 C303 C301 115.5(4) . . ?
C304 C303 H30b 108.4(4) . . ?
C304 C303 H30c 108.4(4) . . ?
C305 C304 C303 122.3(7) . . ?
C309 C304 C303 121.2(6) . . ?
C309 C304 C305 116.5(6) . . ?
H208 C208 C209 119.3(4) . . ?
C207 C208 C209 121.4(6) . . ?
C207 C208 H208 119.3(3) . . ?
C208 C207 C206 116.7(6) . . ?
H207 C207 C206 121.7(4) . . ?
H207 C207 C208 121.7(3) . . ?
H608 C608 C609 121.1(4) . . ?
C607 C608 C609 117.7(7) . . ?
C607 C608 H608 121.1(5) . . ?
H605 C605 C604 119.1(4) . . ?
C606 C605 C604 121.8(7) . . ?
C606 C605 H605 119.1(5) . . ?
C307 C306 H306 121.0(5) . . ?
C305 C306 H306 121.0(5) . . ?
C305 C306 C307 117.9(8) . . ?
H607 C607 C608 118.8(5) . . ?
C606 C607 C608 122.5(7) . . ?
C606 C607 H607 118.8(4) . . ?
H307 C307 C306 117.7(5) . . ?
C308 C307 C306 124.5(8) . . ?
C308 C307 H307 117.7(5) . . ?
C306 C305 C304 120.9(8) . . ?
H305 C305 C304 119.6(5) . . ?
H305 C305 C306 119.6(5) . . ?
C607 C606 C605 118.3(7) . . ?
H606 C606 C605 120.8(5) . . ?
H606 C606 C607 120.8(4) . . ?
H309 C309 C304 117.8(4) . . ?
C308 C309 C304 124.4(8) . . ?
C308 C309 H309 117.8(5) . . ?
C309 C308 C307 115.6(8) . . ?
H308 C308 C307 122.2(5) . . ?
H308 C308 C309 122.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O101 C102 N201 C201 -2.7(5) . . . . ?
O101 C102 C101 N101 17.5(4) . . . . ?
O101 C102 C101 C103 -104.4(4) . . . . ?
O201 C202 N301 C301 -2.4(5) . . . . ?
O201 C202 C201 N201 13.9(4) . . . . ?
O201 C202 C201 C203 -109.5(4) . . . . ?
O401 C402 N501 C501 -2.5(5) . . . . ?
O401 C402 C401 N401 -17.1(4) . . . . ?
O401 C402 C401 C403 105.4(4) . . . . ?
O501 C502 N601 C601 -1.7(5) . . . . ?
O501 C502 C501 N501 -17.0(4) . . . . ?
O501 C502 C501 C503 107.2(4) . . . . ?
O301 C302 C301 N301 29.4(5) . . . . ?
O301 C302 C301 C303 -90.4(5) . . . . ?
O602 C602 C601 N601 169.1(4) . . . . ?
O602 C602 C601 C603 -64.4(4) . . . . ?
O601 C602 C601 N601 -14.0(5) . . . . ?
O601 C602 C601 C603 112.5(5) . . . . ?
O302 C302 C301 N301 -156.2(4) . . . . ?
O302 C302 C301 C303 83.9(5) . . . . ?
N201 C102 C101 N101 -164.1(4) . . . . ?
N201 C102 C101 C103 74.0(4) . . . . ?
N201 C201 C202 N301 -166.9(3) . . . . ?
N201 C201 C203 C204 -61.3(4) . . . . ?
N601 C502 C501 N501 164.6(4) . . . . ?
N601 C502 C501 C503 -71.2(4) . . . . ?
N601 C601 C603 C604 67.1(4) . . . . ?
N301 C202 C201 C203 69.7(4) . . . . ?
N301 C301 C303 C304 41.9(5) . . . . ?
N501 C402 C401 N401 167.1(4) . . . . ?
N501 C402 C401 C403 -70.4(4) . . . . ?
N501 C501 C503 C504 75.2(3) . . . . ?
N101 C101 C103 C104 -58.1(4) . . . . ?
N401 C401 C403 C404 70.5(4) . . . . ?
C102 C101 C103 C104 60.6(4) . . . . ?
C202 C201 C203 C204 61.0(4) . . . . ?
C502 C501 C503 C504 -46.6(3) . . . . ?
C402 C401 C403 C404 -48.8(4) . . . . ?
N502 C506 C511 C504 0.5(4) . . . . ?
N502 C506 C511 C510 -179.2(4) . . . . ?
N502 C506 C507 C508 -179.3(5) . . . . ?
N502 C505 C504 C511 0.7(5) . . . . ?
N502 C505 C504 C503 178.8(3) . . . . ?
C201 C203 C204 C211 -90.4(4) . . . . ?
C201 C203 C204 C205 88.8(4) . . . . ?
C501 C503 C504 C511 103.0(4) . . . . ?
C501 C503 C504 C505 -74.8(4) . . . . ?
C511 C510 C509 C508 1.0(5) . . . . ?
C511 C506 C507 C508 -0.7(5) . . . . ?
C103 C104 C105 C106 -177.4(4) . . . . ?
C103 C104 C109 C108 176.7(4) . . . . ?
C302 C301 C303 C304 160.7(5) . . . . ?
C601 C603 C604 C609 -72.2(5) . . . . ?
C601 C603 C604 C605 107.3(5) . . . . ?
C203 C204 C211 C210 -0.9(6) . . . . ?
C203 C204 C211 C206 179.2(5) . . . . ?
C203 C204 C205 N202 -179.6(6) . . . . ?
C301 C303 C304 C305 91.3(7) . . . . ?
C301 C303 C304 C309 -88.6(6) . . . . ?
C401 C403 C404 C405 94.6(4) . . . . ?
C401 C403 C404 C409 -84.4(4) . . . . ?
C104 C105 C106 C107 2.2(5) . . . . ?
C104 C109 C108 C107 -0.7(6) . . . . ?
C404 C405 C406 C407 1.6(5) . . . . ?
C404 C409 C408 C407 1.5(6) . . . . ?
C105 C106 C107 C108 -2.5(6) . . . . ?
C510 C509 C508 C507 0.2(6) . . . . ?
C211 C204 C205 N202 -0.3(4) . . . . ?
C211 C210 C209 C208 0.7(6) . . . . ?
C211 C206 N202 C205 -0.6(5) . . . . ?
C211 C206 C207 C208 2.4(6) . . . . ?
C506 C507 C508 C509 -0.4(6) . . . . ?
C204 C205 N202 C206 0.6(5) . . . . ?
N202 C206 C207 C208 -180.0(7) . . . . ?
C106 C107 C108 C109 1.7(6) . . . . ?
C405 C406 C407 C408 -1.6(6) . . . . ?
C406 C407 C408 C409 0.0(6) . . . . ?
C210 C209 C208 C207 0.5(6) . . . . ?
C604 C609 C608 C607 0.8(7) . . . . ?
C604 C605 C606 C607 2.9(8) . . . . ?
C609 C608 C607 C606 0.4(8) . . . . ?
C206 C207 C208 C209 -1.9(6) . . . . ?
C303 C304 C305 C306 178.5(6) . . . . ?
C303 C304 C309 C308 -178.3(7) . . . . ?
C304 C305 C306 C307 2.7(9) . . . . ?
C304 C309 C308 C307 -2.9(8) . . . . ?
C608 C607 C606 C605 -2.2(9) . . . . ?
C306 C307 C308 C309 4.2(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 262 electrons were 
found in a volume of 706Å³ in 1 void per unit cell. 
This is consistent with the presence of 0.5[C2H3F3O], 0.5[H2O] per Formula Unit 
which account for 240 electrons per unit cell.
;
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 0.000 0.000 0.500 353.2 131.3 '2 C2H3F3O,2 H2O'
2 0.000 0.500 0.000 353.2 131.3 '2 C2H3F3O,2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C301 C303 0.001000 0.002718 0.000694 -0.000430
C301 C304 0.001000 0.005167 0.010122 -0.002795
C303 C304 0.001000 0.000774 -0.000495 0.001578
C303 C305 0.001000 0.002317 0.000132 -0.004961
C303 C309 0.001000 0.005373 0.000534 -0.005100
C304 C306 0.001000 0.001563 0.001395 -0.007429
C304 C305 0.001000 0.000463 0.000687 -0.000129
C304 C309 0.001000 0.000517 -0.000402 -0.001605
C304 C308 0.001000 0.005048 -0.001112 -0.006117
C306 C307 0.001000 0.000348 -0.001126 0.000546
C306 C305 0.001000 -0.001566 0.000718 -0.001044
C306 C308 0.001000 0.006250 -0.006181 0.001738
C307 C305 0.001000 0.003021 0.003924 0.001708
C307 C309 0.001000 0.000526 -0.000227 0.004706
C307 C308 0.001000 -0.000748 -0.000831 -0.000883
C305 C309 0.001000 0.007367 -0.009073 0.002544
C309 C308 0.001000 0.001311 -0.000687 0.000636

