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

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1439802'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'Sitagliptin L-tartrate Phase 1'
_chemical_name_common            'Phase 1'
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C40 H44 F12 N10 O15'
_chemical_formula_weight         1132.8
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_cell_length_a                   7.2124
_cell_length_b                   29.0912
_cell_length_c                   11.686
_cell_angle_alpha                90
_cell_angle_beta                 106.181
_cell_angle_gamma                90
_cell_volume                     2354.796

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 1.00(14) 1 0 0 0 1 0 0 0 1
2 0.00(14) -1 0 0 0 -1 0 0 0 -1

_cell_formula_units_Z            2

_cell_measurement_reflns_used    7676
_cell_measurement_theta_min      4.22
_cell_measurement_theta_max      67
_cell_measurement_temperature    119.8(3)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.5977
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1164

_exptl_absorpt_coefficient_mu    1.35
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.058
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            white
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_absorpt_correction_T_min  0.6244
_exptl_absorpt_correction_T_max  0.8818
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -15 4 0.0363
0 15 -4 0.0363
5 0 -3 0.1849
-5 0 3 0.1887
0 -19 1 0.029
0 19 -1 0.029
0 -11 -6 0.0313
0 11 6 0.0313
0 2 -7 0.0362

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      119.8
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3745
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            16059
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         67.12
_diffrn_reflns_theta_full        67.12
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
The refinement was carried out against all reflections.  The conventional
R-factor is always based on F. The goodness of fit as well as the weighted
R-factor are based on F and F² for refinement carried out on F and F²,
respectively. The threshold expression is used only for calculating
R-factors etc. and it is not relevant to the choice of reflections for
refinement.

The program used for refinement, Jana2006, uses the weighting scheme
based on the experimental expectations, see _refine_ls_weighting_details,
that does not force S to be one. Therefore the values of S are usually larger
than the ones from the SHELX program.

;

_reflns_number_total             8219
_reflns_number_gt                6914
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_gt          0.1042
_refine_ls_R_factor_all          0.0520
_refine_ls_wR_factor_ref         0.1141
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_goodness_of_fit_gt    1.22
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         8219
_refine_ls_number_parameters     763
_refine_ls_number_restraints     18
_refine_ls_number_constraints    125
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0819
_refine_ls_shift/su_mean         0.0014
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;  3957 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.00(14)
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0727 0.0534 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.38.24t (Agilent, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.24t (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.24t (Agilent, 2015)'
_computing_structure_solution    
;
Superflip, version February 2014
;
_computing_structure_refinement  Jana2006
_computing_molecular_graphics    Diamond
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
O74 . H741 . 0.85 0.001
O74 . H742 . 0.85 0.001
C7 . H71 . 0.96 0.001
C7 . H72 . 0.96 0.001
C35 . H351 . 0.96 0.001
C35 . H352 . 0.96 0.001

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
O60 . H601 . 1 0.001
O58 . H581 . 1 0.001
O63 . H631 . 1 0.001
O70 . H701 . 1 0.001
O71 . H711 . 1 0.001
O73 . H731 . 1 0.001
N53 . H531 . 2 0.001
N53 . H532 . 2 0.001
N53 . H533 . 2 0.001
N25 . H251 . 2 0.001
N25 . H252 . 2 0.001
N25 . H253 . 2 0.001
C7 . C1a . 3 0.001
C7 . C1b . 3 0.001
C35 . C29a . 4 0.001
C35 . C29b . 4 0.001

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C7 C 0.4522(5) 0.28897(12) 0.2175(3) Uani 0.0319(11) 2 1 d . . .
C8 C 0.4604(4) 0.24198(11) 0.2803(3) Uani 0.0249(9) 2 1 d . . .
C9 C 0.6025(4) 0.24057(11) 0.4042(3) Uani 0.0257(9) 2 1 d . . .
C10 C 0.8125(4) 0.24676(11) 0.4050(3) Uani 0.0257(9) 2 1 d . . .
N11 N 0.9407(3) 0.26027(10) 0.5081(2) Uani 0.0274(8) 2 1 d . . .
C12 C 1.1459(4) 0.25664(12) 0.5127(3) Uani 0.0316(11) 2 1 d . . .
C13 C 1.2618(4) 0.29020(11) 0.6000(3) Uani 0.0250(9) 2 1 d . . .
N14 N 1.1893(4) 0.31685(10) 0.6711(2) Uani 0.0282(9) 2 1 d . . .
C15 C 0.9829(4) 0.31719(12) 0.6672(3) Uani 0.0307(10) 2 1 d . . .
C16 C 0.9009(4) 0.27040(13) 0.6207(3) Uani 0.0304(10) 2 1 d . . .
N17 N 1.4498(3) 0.29639(10) 0.6213(3) Uani 0.0308(9) 2 1 d . . .
N18 N 1.5026(4) 0.32928(11) 0.7102(3) Uani 0.0360(10) 2 1 d . . .
C19 C 1.3453(5) 0.34069(12) 0.7382(3) Uani 0.0363(11) 2 1 d . . .
C20 C 1.3372(6) 0.37473(15) 0.8315(4) Uani 0.0528(15) 2 1 d . . .
F21 F 1.5103(4) 0.38632(14) 0.8958(3) Uani 0.0929(14) 2 1 d . . .
F22 F 1.2493(6) 0.41243(12) 0.7842(4) Uani 0.1028(16) 2 1 d . . .
F23 F 1.2435(4) 0.35833(12) 0.9055(3) Uani 0.0781(12) 2 1 d . . .
O24 O 0.8652(3) 0.23805(9) 0.3164(2) Uani 0.0329(8) 2 1 d . . .
N25 N 0.4971(3) 0.20403(10) 0.2027(2) Uani 0.0264(8) 2 1 d . . .
C35 C 0.4516(5) 0.53995(12) 0.3186(3) Uani 0.0307(10) 2 1 d . . .
C36 C 0.4098(4) 0.58695(11) 0.2588(3) Uani 0.0247(9) 2 1 d . . .
C37 C 0.4350(4) 0.58899(11) 0.1334(3) Uani 0.0265(10) 2 1 d . . .
C38 C 0.6415(4) 0.58278(11) 0.1295(3) Uani 0.0265(10) 2 1 d . . .
N39 N 0.6756(3) 0.57730(11) 0.0228(2) Uani 0.0316(9) 2 1 d . . .
C40 C 0.8749(4) 0.57947(14) 0.0161(3) Uani 0.0353(11) 2 1 d . . .
C41 C 0.9080(4) 0.54505(12) -0.0697(3) Uani 0.0280(10) 2 1 d . . .
N42 N 0.7638(4) 0.51904(10) -0.1407(2) Uani 0.0283(9) 2 1 d . . .
C43 C 0.5599(4) 0.52246(12) -0.1406(3) Uani 0.0311(11) 2 1 d . . .
C44 C 0.5322(4) 0.56961(13) -0.0910(3) Uani 0.0334(11) 2 1 d . . .
N45 N 1.0749(4) 0.53594(11) -0.0886(3) Uani 0.0330(9) 2 1 d . . .
N46 N 1.0421(4) 0.50257(11) -0.1758(3) Uani 0.0393(11) 2 1 d . . .
C47 C 0.8565(5) 0.49348(12) -0.2056(3) Uani 0.0363(12) 2 1 d . . .
C48 C 0.7643(6) 0.45908(15) -0.2981(5) Uani 0.0563(18) 2 1 d . . .
F49 F 0.8574(5) 0.45504(16) -0.3776(3) Uani 0.1066(17) 2 1 d . . .
F50 F 0.7701(9) 0.41831(13) -0.2525(5) Uani 0.145(3) 2 1 d . . .
F51 F 0.5885(4) 0.46955(15) -0.3528(4) Uani 0.132(2) 2 1 d . . .
O52 O 0.7777(3) 0.58571(9) 0.22189(19) Uani 0.0306(7) 2 1 d . . .
N53 N 0.5241(3) 0.62378(10) 0.3369(2) Uani 0.0258(8) 2 1 d . . .
C54 C 1.2392(4) 0.60358(12) 0.5462(3) Uani 0.0274(10) 2 1 d . . .
C55 C 1.0258(4) 0.60269(12) 0.5444(3) Uani 0.0243(9) 2 1 d . . .
C56 C 1.0046(4) 0.60685(11) 0.6697(3) Uani 0.0246(9) 2 1 d . . .
C57 C 0.7900(4) 0.61038(12) 0.6641(3) Uani 0.0272(10) 2 1 d . . .
O58 O 0.6927(3) 0.57440(9) 0.6159(2) Uani 0.0302(7) 2 1 d . . .
O59 O 0.7240(3) 0.64372(10) 0.7011(2) Uani 0.0408(9) 2 1 d . . .
O60 O 1.1113(3) 0.64427(9) 0.73202(20) Uani 0.0329(8) 2 1 d . . .
O61 O 1.3453(3) 0.57273(9) 0.6089(2) Uani 0.0364(8) 2 1 d . . .
O62 O 1.2909(3) 0.63311(9) 0.48470(19) Uani 0.0294(7) 2 1 d . . .
O63 O 0.9249(3) 0.63982(9) 0.47479(19) Uani 0.0291(7) 2 1 d . . .
C64 C 0.4668(4) 0.22965(12) -0.1396(3) Uani 0.0254(9) 2 1 d . . .
C65 C 0.6775(4) 0.23011(12) -0.1379(3) Uani 0.0251(10) 2 1 d . . .
C66 C 0.8087(4) 0.22954(12) -0.0108(3) Uani 0.0263(10) 2 1 d . . .
C67 C 1.0223(4) 0.22739(12) -0.0089(3) Uani 0.0265(9) 2 1 d . . .
O68 O 1.0746(3) 0.25757(9) -0.0725(2) Uani 0.0319(7) 2 1 d . . .
O69 O 1.1257(3) 0.19765(9) 0.0523(2) Uani 0.0338(8) 2 1 d . . .
O70 O 0.7579(3) 0.19223(10) 0.0522(2) Uani 0.0361(8) 2 1 d . . .
O71 O 0.4192(3) 0.25779(9) -0.0685(2) Uani 0.0316(7) 2 1 d . . .
O72 O 0.3546(3) 0.20375(10) -0.2091(2) Uani 0.0370(8) 2 1 d . . .
O73 O 0.7044(3) 0.19166(9) -0.2045(2) Uani 0.0363(8) 2 1 d . . .
O74 O 0.9824(3) 0.66593(10) 0.2505(2) Uani 0.0378(8) 2 1 d . . .
H71 H 0.374(5) 0.2836(13) 0.1376(12) Uiso 0.0383 2 1 d . . .
H72 H 0.578(2) 0.2991(13) 0.215(3) Uiso 0.0383 2 1 d . . .
H81 H 0.335552 0.237354 0.292554 Uiso 0.0299 2 1 d . . .
H91 H 0.588368 0.21206 0.44226 Uiso 0.0309 2 1 d . . .
H92 H 0.568463 0.263688 0.453347 Uiso 0.0309 2 1 d . . .
H121 H 1.190722 0.226045 0.535893 Uiso 0.0379 2 1 d . . .
H122 H 1.161398 0.262821 0.435162 Uiso 0.0379 2 1 d . . .
H151 H 0.970591 0.321658 0.746108 Uiso 0.0369 2 1 d . . .
H152 H 0.917382 0.340736 0.613442 Uiso 0.0369 2 1 d . . .
H161 H 0.763916 0.270299 0.609633 Uiso 0.0365 2 1 d . . .
H162 H 0.957975 0.24712 0.677911 Uiso 0.0365 2 1 d . . .
H351 H 0.580(2) 0.5286(12) 0.327(3) Uiso 0.0369 2 1 d . . .
H352 H 0.456(5) 0.5424(13) 0.4012(9) Uiso 0.0369 2 1 d . . .
H361 H 0.274867 0.592389 0.248506 Uiso 0.0296 2 1 d . . .
H372 H 0.354792 0.566114 0.084319 Uiso 0.0318 2 1 d . . .
H371 H 0.386087 0.617725 0.096866 Uiso 0.0318 2 1 d . . .
H401 H 0.961569 0.573688 0.093462 Uiso 0.0424 2 1 d . . .
H402 H 0.900937 0.609685 -0.008633 Uiso 0.0424 2 1 d . . .
H431 H 0.478335 0.519817 -0.220688 Uiso 0.0373 2 1 d . . .
H432 H 0.531934 0.499023 -0.089947 Uiso 0.0373 2 1 d . . .
H441 H 0.405149 0.571577 -0.080459 Uiso 0.04 2 1 d . . .
H442 H 0.544463 0.592938 -0.14657 Uiso 0.04 2 1 d . . .
H551 H 0.972695 0.573907 0.510268 Uiso 0.0292 2 1 d . . .
H561 H 1.056986 0.579694 0.71354 Uiso 0.0295 2 1 d . . .
H651 H 0.710919 0.257749 -0.172428 Uiso 0.0301 2 1 d . . .
H661 H 0.791144 0.257653 0.027876 Uiso 0.0316 2 1 d . . .
H531 H 0.495(5) 0.6263(13) 0.4097(19) Uiso 0.031 2 1 d . . .
H251 H 0.611(3) 0.2097(12) 0.182(3) Uiso 0.0316 2 1 d . . .
H252 H 0.392(4) 0.2039(13) 0.135(2) Uiso 0.0316 2 1 d . . .
H532 H 0.506(5) 0.6511(8) 0.293(3) Uiso 0.031 2 1 d . . .
H601 H 1.066(5) 0.6693(9) 0.694(3) Uiso 0.0395 2 1 d . . .
H533 H 0.656(2) 0.6172(12) 0.360(3) Uiso 0.031 2 1 d . . .
H253 H 0.506(5) 0.1770(8) 0.247(3) Uiso 0.0316 2 1 d . . .
H711 H 0.302(3) 0.2556(13) -0.063(3) Uiso 0.0379 2 1 d . . .
H731 H 0.823(3) 0.1898(14) -0.207(4) Uiso 0.0436 2 1 d . . .
H581 H 0.573(3) 0.5767(13) 0.617(3) Uiso 0.0362 2 1 d . . .
H701 H 0.858(4) 0.1793(13) 0.100(3) Uiso 0.0433 2 1 d . . .
H741 H 0.880(3) 0.6817(12) 0.229(4) Uiso 0.0454 2 1 d . . .
H742 H 0.940(6) 0.6385(5) 0.243(4) Uiso 0.0454 2 1 d . . .
H631 H 1.001(4) 0.6491(12) 0.434(3) Uiso 0.035 2 1 d . . .
C1a C 0.3557(8) 0.32212(12) 0.2811(4) Uani 0.0238(13) 2 0.744(3) d . . .
C2a C 0.4472(13) 0.3515(2) 0.3705(7) Uani 0.0364(16) 2 0.744(3) d . . .
C3a C 0.3495(15) 0.3814(3) 0.4289(8) Uani 0.054(2) 2 0.744(3) d . . .
C4a C 0.1548(16) 0.3826(3) 0.3897(9) Uani 0.058(3) 2 0.744(3) d . . .
C5a C 0.0583(14) 0.3561(3) 0.2975(9) Uani 0.052(2) 2 0.744(3) d . . .
C6a C 0.1528(13) 0.3265(2) 0.2401(8) Uani 0.0411(18) 2 0.744(3) d . . .
F26a F 0.6434(12) 0.3493(2) 0.4105(7) Uani 0.0669(12) 2 0.744(3) d . . .
F27a F 0.0583(14) 0.4098(3) 0.4462(8) Uani 0.092(3) 2 0.744(3) d . . .
F28a F -0.1352(12) 0.3584(2) 0.2637(8) Uani 0.107(3) 2 0.744(3) d . . .
H31a H 0.418956 0.400297 0.494163 Uiso 0.0651 2 0.744(3) d . . .
H61a H 0.080836 0.309067 0.172583 Uiso 0.0493 2 0.744(3) d . . .
C1b C 0.3625(13) 0.33022(19) 0.2579(9) Uani 0.0238(14) 2 0.256(3) d . . .
C2b C 0.1753(18) 0.3280(4) 0.2628(12) Uani 0.0364(17) 2 0.256(3) d . . .
C3b C 0.099(2) 0.3563(5) 0.3369(14) Uani 0.054(3) 2 0.256(3) d . . .
C4b C 0.222(2) 0.3854(5) 0.4113(14) Uani 0.058(3) 2 0.256(3) d . . .
C5b C 0.410(2) 0.3870(4) 0.4145(12) Uani 0.052(2) 2 0.256(3) d . . .
C6b C 0.4857(18) 0.3596(4) 0.3418(11) Uani 0.041(2) 2 0.256(3) d . . .
F26b F 0.053(2) 0.2991(4) 0.1857(13) Uani 0.0669(13) 2 0.256(3) d . . .
F27b F 0.151(3) 0.4136(6) 0.4800(16) Uani 0.092(3) 2 0.256(3) d . . .
F28b F 0.524(3) 0.4171(4) 0.4892(14) Uani 0.107(3) 2 0.256(3) d . . .
H31b H -0.03462 0.35481 0.334538 Uiso 0.0651 2 0.256(3) d . . .
H61b H 0.621256 0.3606 0.348368 Uiso 0.0493 2 0.256(3) d . . .
C29a C 0.2957(6) 0.50671(13) 0.2548(4) Uani 0.0284(14) 2 0.812(4) d . . .
C30a C 0.3034(11) 0.4793(2) 0.1617(7) Uani 0.0390(16) 2 0.812(4) d . . .
C31a C 0.1525(13) 0.4502(2) 0.1017(7) Uani 0.059(2) 2 0.812(4) d . . .
C32a C -0.0061(13) 0.4485(3) 0.1400(10) Uani 0.067(2) 2 0.812(4) d . . .
C33a C -0.0198(11) 0.4745(3) 0.2371(9) Uani 0.059(2) 2 0.812(4) d . . .
C34a C 0.1280(10) 0.5027(2) 0.2945(8) Uani 0.0445(18) 2 0.812(4) d . . .
F29a F 0.4602(10) 0.4814(2) 0.1212(6) Uani 0.0633(13) 2 0.812(4) d . . .
F53a F -0.1806(9) 0.4705(2) 0.2745(8) Uani 0.106(2) 2 0.812(4) d . . .
F56a F -0.1579(11) 0.4218(3) 0.0843(9) Uani 0.111(2) 2 0.812(4) d . . .
H311a H 0.162568 0.43196 0.035126 Uiso 0.0706 2 0.812(4) d . . .
H341a H 0.118249 0.520031 0.362546 Uiso 0.0533 2 0.812(4) d . . .
C29b C 0.3134(15) 0.5002(3) 0.2797(12) Uani 0.0284(14) 2 0.188(4) d . . .
C30b C 0.126(2) 0.5041(5) 0.2820(16) Uani 0.0390(17) 2 0.188(4) d . . .
C31b C -0.026(3) 0.4787(7) 0.208(2) Uani 0.059(2) 2 0.188(4) d . . .
C32b C 0.014(3) 0.4497(7) 0.129(2) Uani 0.067(2) 2 0.188(4) d . . .
C33b C 0.202(3) 0.4453(5) 0.1202(17) Uani 0.059(2) 2 0.188(4) d . . .
C34b C 0.348(2) 0.4702(4) 0.1926(15) Uani 0.0445(18) 2 0.188(4) d . . .
F29b F 0.085(3) 0.5325(5) 0.3622(17) Uani 0.0633(13) 2 0.188(4) d . . .
F53b F 0.234(3) 0.4166(5) 0.0367(19) Uani 0.106(2) 2 0.188(4) d . . .
F56b F -0.125(4) 0.4236(9) 0.058(2) Uani 0.111(2) 2 0.188(4) d . . .
H311b H -0.15564 0.48202 0.214077 Uiso 0.0706 2 0.188(4) d . . .
H341b H 0.47674 0.467424 0.184309 Uiso 0.0533 2 0.188(4) d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C7 C8 . . 1.545(5) ?
C7 H71 . . 0.960(17) ?
C7 H72 . . 0.96(2) ?
C7 C1a . . 1.502(6) ?
C7 C1b . . 1.501(9) ?
C8 C9 . . 1.524(4) ?
C8 N25 . . 1.498(4) ?
C8 H81 . . 0.96 ?
C9 C10 . . 1.522(4) ?
C9 H91 . . 0.9601 ?
C9 H92 . . 0.9599 ?
C10 N11 . . 1.356(4) ?
C10 O24 . . 1.226(4) ?
N11 C12 . . 1.470(4) ?
N11 C16 . . 1.453(5) ?
C12 C13 . . 1.489(4) ?
C12 H121 . . 0.9601 ?
C12 H122 . . 0.96 ?
C13 N14 . . 1.344(4) ?
C13 N17 . . 1.321(4) ?
N14 C15 . . 1.477(4) ?
N14 C19 . . 1.367(4) ?
C15 C16 . . 1.523(5) ?
C15 H151 . . 0.96 ?
C15 H152 . . 0.9599 ?
C16 H161 . . 0.96 ?
C16 H162 . . 0.9601 ?
N17 N18 . . 1.385(4) ?
N18 C19 . . 1.308(5) ?
N18 F21 . . 2.719(5) ?
C19 C20 . . 1.486(6) ?
C20 F21 . . 1.309(5) ?
C20 F22 . . 1.310(5) ?
C20 F23 . . 1.326(6) ?
N25 H251 . . 0.93(3) ?
N25 H252 . . 0.93(2) ?
N25 H253 . . 0.93(3) ?
C35 C36 . . 1.527(5) ?
C35 H351 . . 0.96(2) ?
C35 H352 . . 0.960(15) ?
C35 C29a . . 1.512(5) ?
C35 C29b . . 1.511(9) ?
C36 C37 . . 1.527(5) ?
C36 N53 . . 1.497(4) ?
C36 H361 . . 0.96 ?
C37 C38 . . 1.514(4) ?
C37 H372 . . 0.9601 ?
C37 H371 . . 0.9599 ?
C38 N39 . . 1.345(4) ?
C38 O52 . . 1.244(3) ?
N39 C40 . . 1.463(4) ?
N39 C44 . . 1.457(4) ?
C40 C41 . . 1.482(5) ?
C40 H401 . . 0.96 ?
C40 H402 . . 0.9599 ?
C41 N42 . . 1.365(4) ?
C41 N45 . . 1.310(5) ?
N42 C43 . . 1.475(4) ?
N42 C47 . . 1.363(5) ?
N42 F51 . . 2.840(5) ?
C43 C44 . . 1.523(5) ?
C43 H431 . . 0.96 ?
C43 H432 . . 0.9601 ?
C44 H441 . . 0.96 ?
C44 H442 . . 0.9599 ?
N45 N46 . . 1.379(4) ?
N46 C47 . . 1.313(5) ?
N46 F49 . . 2.738(5) ?
C47 C48 . . 1.487(6) ?
C48 F49 . . 1.294(7) ?
C48 F50 . . 1.297(6) ?
C48 F51 . . 1.287(5) ?
N53 H531 . . 0.93(3) ?
N53 H532 . . 0.93(3) ?
N53 H533 . . 0.933(18) ?
C54 C55 . . 1.534(4) ?
C54 O61 . . 1.270(4) ?
C54 O62 . . 1.242(4) ?
C55 C56 . . 1.519(5) ?
C55 O63 . . 1.424(4) ?
C55 H551 . . 0.9601 ?
C56 C57 . . 1.534(4) ?
C56 O60 . . 1.413(4) ?
C56 H561 . . 0.9601 ?
C57 O58 . . 1.298(4) ?
C57 O59 . . 1.212(4) ?
O58 H581 . . 0.87(2) ?
O60 H601 . . 0.87(3) ?
O63 H631 . . 0.87(4) ?
C64 C65 . . 1.515(4) ?
C64 O71 . . 1.280(4) ?
C64 O72 . . 1.231(4) ?
C65 C66 . . 1.522(4) ?
C65 O73 . . 1.407(4) ?
C65 H651 . . 0.9599 ?
C66 C67 . . 1.536(4) ?
C66 O70 . . 1.416(4) ?
C66 H661 . . 0.9599 ?
C67 O68 . . 1.274(4) ?
C67 O69 . . 1.232(4) ?
O70 H701 . . 0.87(3) ?
O71 H711 . . 0.87(3) ?
O73 H731 . . 0.87(3) ?
O74 H741 . . 0.85(3) ?
O74 H742 . . 0.851(19) ?
C1a C2a . . 1.368(8) ?
C1a C6a . . 1.414(10) ?
C1a C1b . . 0.373(10) ?
C1a C2b . . 1.270(14) ?
C1a C6b . . 1.484(12) ?
C2a C3a . . 1.410(13) ?
C2a F26a . . 1.363(12) ?
C2a C1b . . 1.428(12) ?
C2a C5b . . 1.217(16) ?
C2a C6b . . 0.546(17) ?
C3a C4a . . 1.351(15) ?
C3a H31a . . 0.96 ?
C3a C4b . . 0.89(2) ?
C3a C5b . . 0.54(2) ?
C4a C5a . . 1.349(12) ?
C4a F27a . . 1.342(15) ?
C4a C3b . . 0.996(17) ?
C4a C4b . . 0.485(18) ?
C5a C6a . . 1.382(14) ?
C5a F28a . . 1.342(13) ?
C5a C2b . . 1.317(17) ?
C5a C3b . . 0.473(16) ?
C5a H31b . . 0.8944 ?
C6a H61a . . 0.96 ?
C6a C1b . . 1.472(13) ?
C6a C2b . . 0.274(14) ?
C6a C3b . . 1.555(19) ?
C6a F26b . . 1.142(14) ?
F26a C6b . . 1.233(13) ?
F26a H61b . . 0.7722 ?
F27a F27b . . 0.69(2) ?
F28a H31b . . 0.9421 ?
H31a C5b . . 0.9934 ?
H31a F28b . . 0.9152 ?
H61a F26b . . 0.4064 ?
C1b C2b . . 1.368(17) ?
C1b C6b . . 1.414(13) ?
C2b C3b . . 1.41(2) ?
C2b F26b . . 1.363(17) ?
C3b C4b . . 1.35(2) ?
C3b H31b . . 0.96 ?
C4b C5b . . 1.35(2) ?
C4b F27b . . 1.34(3) ?
C5b C6b . . 1.38(2) ?
C5b F28b . . 1.342(19) ?
C6b H61b . . 0.96 ?
C29a C30a . . 1.362(9) ?
C29a C34a . . 1.416(10) ?
C29a C29b . . 0.341(12) ?
C29a C30b . . 1.347(19) ?
C29a C34b . . 1.398(15) ?
C30a C31a . . 1.404(10) ?
C30a F29a . . 1.344(12) ?
C30a C29b . . 1.490(16) ?
C30a C33b . . 1.247(16) ?
C30a C34b . . 0.491(15) ?
C31a C32a . . 1.341(15) ?
C31a H311a . . 0.96 ?
C31a C32b . . 1.13(3) ?
C31a C33b . . 0.387(18) ?
C32a C33a . . 1.390(15) ?
C32a F56a . . 1.352(12) ?
C32a C31b . . 1.22(2) ?
C32a C32b . . 0.22(3) ?
C32a F56b . . 1.32(3) ?
C33a C34a . . 1.365(10) ?
C33a F53a . . 1.354(12) ?
C33a C30b . . 1.350(16) ?
C33a C31b . . 0.35(2) ?
C33a C32b . . 1.53(3) ?
C33a H311b . . 0.9656 ?
C34a H341a . . 0.96 ?
C34a C29b . . 1.397(15) ?
C34a C30b . . 0.15(2) ?
C34a C31b . . 1.45(2) ?
C34a F29b . . 1.27(2) ?
F29a C34b . . 1.35(2) ?
F29a H341b . . 0.821 ?
F53a H311b . . 0.8451 ?
F56a F56b . . 0.44(4) ?
H311a C33b . . 1.0308 ?
H311a F53b . . 0.679 ?
H341a F29b . . 0.4357 ?
C29b C30b . . 1.36(2) ?
C29b C34b . . 1.42(2) ?
C30b C31b . . 1.40(2) ?
C30b F29b . . 1.34(3) ?
C31b C32b . . 1.34(3) ?
C31b H311b . . 0.96 ?
C32b C33b . . 1.39(3) ?
C32b F56b . . 1.35(3) ?
C33b C34b . . 1.36(2) ?
C33b F53b . . 1.35(3) ?
C34b H341b . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8 C7 H71 . . . 105(2) ?
C8 C7 H72 . . . 112(2) ?
C8 C7 C1a . . . 107.1(3) ?
C8 C7 C1b . . . 121.4(5) ?
H71 C7 H72 . . . 109(3) ?
H71 C7 C1a . . . 111(2) ?
H71 C7 C1b . . . 104(2) ?
H72 C7 C1a . . . 113(2) ?
H72 C7 C1b . . . 105(2) ?
C1a C7 C1b . . . 14.3(4) ?
C7 C8 C9 . . . 113.7(2) ?
C7 C8 N25 . . . 110.8(3) ?
C7 C8 H81 . . . 106.37 ?
C9 C8 N25 . . . 111.7(2) ?
C9 C8 H81 . . . 105.34 ?
N25 C8 H81 . . . 108.59 ?
C8 C9 C10 . . . 114.1(3) ?
C8 C9 H91 . . . 109.47 ?
C8 C9 H92 . . . 109.47 ?
C10 C9 H91 . . . 109.47 ?
C10 C9 H92 . . . 109.47 ?
H91 C9 H92 . . . 104.46 ?
C9 C10 N11 . . . 118.1(3) ?
C9 C10 O24 . . . 120.8(2) ?
N11 C10 O24 . . . 121.0(3) ?
C10 N11 C12 . . . 116.2(3) ?
C10 N11 C16 . . . 127.2(3) ?
C12 N11 C16 . . . 115.7(2) ?
N11 C12 C13 . . . 110.2(3) ?
N11 C12 H121 . . . 109.47 ?
N11 C12 H122 . . . 109.47 ?
C13 C12 H121 . . . 109.47 ?
C13 C12 H122 . . . 109.48 ?
H121 C12 H122 . . . 108.76 ?
C12 C13 N14 . . . 124.2(3) ?
C12 C13 N17 . . . 124.7(3) ?
N14 C13 N17 . . . 111.1(3) ?
C13 N14 C15 . . . 123.1(3) ?
C13 N14 C19 . . . 104.3(3) ?
C15 N14 C19 . . . 132.5(3) ?
N14 C15 C16 . . . 107.1(3) ?
N14 C15 H151 . . . 109.47 ?
N14 C15 H152 . . . 109.47 ?
C16 C15 H151 . . . 109.47 ?
C16 C15 H152 . . . 109.47 ?
H151 C15 H152 . . . 111.79 ?
N11 C16 C15 . . . 110.4(3) ?
N11 C16 H161 . . . 109.47 ?
N11 C16 H162 . . . 109.47 ?
C15 C16 H161 . . . 109.48 ?
C15 C16 H162 . . . 109.48 ?
H161 C16 H162 . . . 108.49 ?
C13 N17 N18 . . . 106.8(3) ?
N17 N18 C19 . . . 106.7(3) ?
N17 N18 F21 . . . 163.7(2) ?
C19 N18 F21 . . . 58.1(2) ?
N14 C19 N18 . . . 111.1(3) ?
N14 C19 C20 . . . 124.4(3) ?
N18 C19 C20 . . . 124.5(3) ?
C19 C20 F21 . . . 111.5(4) ?
C19 C20 F22 . . . 111.2(4) ?
C19 C20 F23 . . . 111.7(4) ?
F21 C20 F22 . . . 107.4(4) ?
F21 C20 F23 . . . 107.2(4) ?
F22 C20 F23 . . . 107.6(4) ?
N18 F21 C20 . . . 65.2(3) ?
C8 N25 H251 . . . 110(2) ?
C8 N25 H252 . . . 106(2) ?
C8 N25 H253 . . . 106(2) ?
H251 N25 H252 . . . 110(3) ?
H251 N25 H253 . . . 111(3) ?
H252 N25 H253 . . . 113(3) ?
C36 C35 H351 . . . 115(2) ?
C36 C35 H352 . . . 110(2) ?
C36 C35 C29a . . . 108.8(2) ?
C36 C35 C29b . . . 121.2(4) ?
H351 C35 H352 . . . 99(3) ?
H351 C35 C29a . . . 113(2) ?
H351 C35 C29b . . . 108(2) ?
H352 C35 C29a . . . 111(2) ?
H352 C35 C29b . . . 101(2) ?
C29a C35 C29b . . . 13.0(5) ?
C35 C36 C37 . . . 114.4(3) ?
C35 C36 N53 . . . 110.9(2) ?
C35 C36 H361 . . . 105.59 ?
C37 C36 N53 . . . 111.4(3) ?
C37 C36 H361 . . . 105.11 ?
N53 C36 H361 . . . 108.99 ?
C36 C37 C38 . . . 113.9(2) ?
C36 C37 H372 . . . 109.47 ?
C36 C37 H371 . . . 109.47 ?
C38 C37 H372 . . . 109.47 ?
C38 C37 H371 . . . 109.47 ?
H372 C37 H371 . . . 104.61 ?
C37 C38 N39 . . . 118.5(2) ?
C37 C38 O52 . . . 120.7(3) ?
N39 C38 O52 . . . 120.6(3) ?
C38 N39 C40 . . . 118.7(2) ?
C38 N39 C44 . . . 126.7(3) ?
C40 N39 C44 . . . 114.6(3) ?
N39 C40 C41 . . . 110.7(3) ?
N39 C40 H401 . . . 109.47 ?
N39 C40 H402 . . . 109.47 ?
C41 C40 H401 . . . 109.47 ?
C41 C40 H402 . . . 109.47 ?
H401 C40 H402 . . . 108.26 ?
C40 C41 N42 . . . 123.1(3) ?
C40 C41 N45 . . . 125.4(3) ?
N42 C41 N45 . . . 111.5(3) ?
C41 N42 C43 . . . 123.6(3) ?
C41 N42 C47 . . . 103.4(3) ?
C41 N42 F51 . . . 152.9(3) ?
C43 N42 C47 . . . 133.0(3) ?
C43 N42 F51 . . . 80.43(18) ?
C47 N42 F51 . . . 53.57(17) ?
N42 C43 C44 . . . 107.3(3) ?
N42 C43 H431 . . . 109.47 ?
N42 C43 H432 . . . 109.47 ?
C44 C43 H431 . . . 109.48 ?
C44 C43 H432 . . . 109.48 ?
H431 C43 H432 . . . 111.55 ?
N39 C44 C43 . . . 110.5(3) ?
N39 C44 H441 . . . 109.47 ?
N39 C44 H442 . . . 109.47 ?
C43 C44 H441 . . . 109.46 ?
C43 C44 H442 . . . 109.47 ?
H441 C44 H442 . . . 108.42 ?
C41 N45 N46 . . . 106.9(3) ?
N45 N46 C47 . . . 106.8(3) ?
N45 N46 F49 . . . 159.0(2) ?
C47 N46 F49 . . . 56.9(2) ?
N42 C47 N46 . . . 111.4(3) ?
N42 C47 C48 . . . 125.6(3) ?
N46 C47 C48 . . . 123.0(4) ?
C47 C48 F49 . . . 111.5(4) ?
C47 C48 F50 . . . 111.1(4) ?
C47 C48 F51 . . . 112.4(4) ?
F49 C48 F50 . . . 104.4(5) ?
F49 C48 F51 . . . 107.6(4) ?
F50 C48 F51 . . . 109.6(5) ?
N46 F49 C48 . . . 64.0(3) ?
N42 F51 C48 . . . 63.2(3) ?
C36 N53 H531 . . . 113(2) ?
C36 N53 H532 . . . 108.0(17) ?
C36 N53 H533 . . . 112(2) ?
H531 N53 H532 . . . 113(3) ?
H531 N53 H533 . . . 102(3) ?
H532 N53 H533 . . . 108(3) ?
C55 C54 O61 . . . 115.9(3) ?
C55 C54 O62 . . . 117.7(3) ?
O61 C54 O62 . . . 126.3(3) ?
C54 C55 C56 . . . 110.8(2) ?
C54 C55 O63 . . . 110.3(3) ?
C54 C55 H551 . . . 107.67 ?
C56 C55 O63 . . . 108.5(3) ?
C56 C55 H551 . . . 109.5 ?
O63 C55 H551 . . . 110.06 ?
C55 C56 C57 . . . 109.6(2) ?
C55 C56 O60 . . . 111.8(3) ?
C55 C56 H561 . . . 108.55 ?
C57 C56 O60 . . . 111.7(3) ?
C57 C56 H561 . . . 108.7 ?
O60 C56 H561 . . . 106.37 ?
C56 C57 O58 . . . 112.4(3) ?
C56 C57 O59 . . . 122.0(3) ?
O58 C57 O59 . . . 125.6(3) ?
C57 O58 H581 . . . 110(3) ?
C56 O60 H601 . . . 108(2) ?
C55 O63 H631 . . . 104(2) ?
C65 C64 O71 . . . 115.8(3) ?
C65 C64 O72 . . . 119.1(3) ?
O71 C64 O72 . . . 125.0(3) ?
C64 C65 C66 . . . 111.2(3) ?
C64 C65 O73 . . . 106.2(2) ?
C64 C65 H651 . . . 111.74 ?
C66 C65 O73 . . . 112.8(2) ?
C66 C65 H651 . . . 104.99 ?
O73 C65 H651 . . . 110.12 ?
C65 C66 C67 . . . 111.3(3) ?
C65 C66 O70 . . . 109.6(2) ?
C65 C66 H661 . . . 108.83 ?
C67 C66 O70 . . . 111.4(2) ?
C67 C66 H661 . . . 106.92 ?
O70 C66 H661 . . . 108.72 ?
C66 C67 O68 . . . 115.0(3) ?
C66 C67 O69 . . . 118.7(3) ?
O68 C67 O69 . . . 126.3(3) ?
C66 O70 H701 . . . 112(2) ?
C64 O71 H711 . . . 117(3) ?
C65 O73 H731 . . . 111(3) ?
H741 O74 H742 . . . 103(3) ?
C7 C1a C2a . . . 126.0(6) ?
C7 C1a C6a . . . 118.0(5) ?
C7 C1a C1b . . . 82.7(16) ?
C7 C1a C2b . . . 126.7(6) ?
C7 C1a C6b . . . 113.0(7) ?
C2a C1a C6a . . . 115.8(6) ?
C2a C1a C1b . . . 91.6(14) ?
C2a C1a C2b . . . 107.3(8) ?
C2a C1a C6b . . . 21.6(7) ?
C6a C1a C1b . . . 91.6(16) ?
C6a C1a C2b . . . 10.0(7) ?
C6a C1a C6b . . . 123.5(6) ?
C1b C1a C2b . . . 97.3(17) ?
C1b C1a C6b . . . 71.9(14) ?
C2b C1a C6b . . . 117.5(8) ?
C1a C2a C3a . . . 123.7(8) ?
C1a C2a F26a . . . 117.7(7) ?
C1a C2a C1b . . . 15.1(4) ?
C1a C2a C5b . . . 137.4(9) ?
C1a C2a C6b . . . 91.3(15) ?
C3a C2a F26a . . . 118.4(7) ?
C3a C2a C1b . . . 124.8(8) ?
C3a C2a C5b . . . 22.0(9) ?
C3a C2a C6b . . . 115.9(16) ?
F26a C2a C1b . . . 115.6(8) ?
F26a C2a C5b . . . 103.0(9) ?
F26a C2a C6b . . . 64.8(15) ?
C1b C2a C5b . . . 132.0(9) ?
C1b C2a C6b . . . 77.4(15) ?
C5b C2a C6b . . . 95.7(16) ?
C2a C3a C4a . . . 117.7(8) ?
C2a C3a H31a . . . 121.16 ?
C2a C3a C4b . . . 126.2(13) ?
C2a C3a C5b . . . 58.3(17) ?
C4a C3a H31a . . . 121.16 ?
C4a C3a C4b . . . 8.5(11) ?
C4a C3a C5b . . . 138.4(18) ?
H31a C3a C4b . . . 112.64 ?
H31a C3a C5b . . . 77.57 ?
C4b C3a C5b . . . 140(2) ?
C3a C4a C5a . . . 120.8(10) ?
C3a C4a F27a . . . 118.8(8) ?
C3a C4a C3b . . . 113.0(13) ?
C3a C4a C4b . . . 16(2) ?
C5a C4a F27a . . . 120.4(10) ?
C5a C4a C3b . . . 15.6(9) ?
C5a C4a C4b . . . 137(3) ?
F27a C4a C3b . . . 125.8(15) ?
F27a C4a C4b . . . 103(2) ?
C3b C4a C4b . . . 128(3) ?
C4a C5a C6a . . . 122.0(9) ?
C4a C5a F28a . . . 118.0(10) ?
C4a C5a C2b . . . 111.6(9) ?
C4a C5a C3b . . . 34.4(19) ?
C4a C5a H31b . . . 85.82 ?
C6a C5a F28a . . . 120.1(8) ?
C6a C5a C2b . . . 11.3(6) ?
C6a C5a C3b . . . 103(2) ?
C6a C5a H31b . . . 138.17 ?
F28a C5a C2b . . . 130.0(9) ?
F28a C5a C3b . . . 127(3) ?
F28a C5a H31b . . . 44.45 ?
C2b C5a C3b . . . 91(2) ?
C2b C5a H31b . . . 138.83 ?
C3b C5a H31b . . . 83.09 ?
C1a C6a C5a . . . 119.7(7) ?
C1a C6a H61a . . . 120.14 ?
C1a C6a C1b . . . 14.7(4) ?
C1a C6a C2b . . . 54(4) ?
C1a C6a C3b . . . 104.3(7) ?
C1a C6a F26b . . . 123.9(10) ?
C5a C6a H61a . . . 120.14 ?
C5a C6a C1b . . . 120.8(7) ?
C5a C6a C2b . . . 71(3) ?
C5a C6a C3b . . . 17.3(6) ?
C5a C6a F26b . . . 112.7(11) ?
H61a C6a C1b . . . 116.98 ?
H61a C6a C2b . . . 157.09 ?
H61a C6a C3b . . . 134.85 ?
H61a C6a F26b . . . 19.97 ?
C1b C6a C2b . . . 63(4) ?
C1b C6a C3b . . . 108.0(8) ?
C1b C6a F26b . . . 126.4(11) ?
C2b C6a C3b . . . 54(3) ?
C2b C6a F26b . . . 140(3) ?
C3b C6a F26b . . . 123.2(13) ?
C2a F26a C6b . . . 23.6(8) ?
C2a F26a H61b . . . 74.61 ?
C6b F26a H61b . . . 51.12 ?
C4a F27a F27b . . . 79.6(19) ?
C5a F28a H31b . . . 41.67 ?
C3a H31a C5b . . . 31.74 ?
C3a H31a F28b . . . 120.83 ?
C5b H31a F28b . . . 89.28 ?
C6a H61a F26b . . . 106.24 ?
C7 C1b C1a . . . 83.0(14) ?
C7 C1b C2a . . . 121.7(7) ?
C7 C1b C6a . . . 114.4(5) ?
C7 C1b C2b . . . 119.5(7) ?
C7 C1b C6b . . . 117.4(8) ?
C1a C1b C2a . . . 73.3(15) ?
C1a C1b C6a . . . 73.7(17) ?
C1a C1b C2b . . . 67.0(17) ?
C1a C1b C6b . . . 93.6(16) ?
C2a C1b C6a . . . 108.7(9) ?
C2a C1b C2b . . . 98.9(10) ?
C2a C1b C6b . . . 22.1(7) ?
C6a C1b C2b . . . 10.2(7) ?
C6a C1b C6b . . . 124.4(10) ?
C2b C1b C6b . . . 115.8(11) ?
C1a C2b C5a . . . 138.3(10) ?
C1a C2b C6a . . . 117(4) ?
C1a C2b C1b . . . 15.7(4) ?
C1a C2b C3b . . . 122.0(11) ?
C1a C2b F26b . . . 118.1(12) ?
C5a C2b C6a . . . 98(3) ?
C5a C2b C1b . . . 135.1(10) ?
C5a C2b C3b . . . 19.6(7) ?
C5a C2b F26b . . . 103.6(11) ?
C6a C2b C1b . . . 107(4) ?
C6a C2b C3b . . . 117(4) ?
C6a C2b F26b . . . 33(3) ?
C1b C2b C3b . . . 123.7(11) ?
C1b C2b F26b . . . 117.7(13) ?
C3b C2b F26b . . . 118.4(13) ?
C4a C3b C5a . . . 130(3) ?
C4a C3b C6a . . . 137.9(17) ?
C4a C3b C2b . . . 132.2(17) ?
C4a C3b C4b . . . 16.4(10) ?
C4a C3b H31b . . . 106.14 ?
C5a C3b C6a . . . 60(2) ?
C5a C3b C2b . . . 69(2) ?
C5a C3b C4b . . . 139(3) ?
C5a C3b H31b . . . 67.65 ?
C6a C3b C2b . . . 9.0(6) ?
C6a C3b C4b . . . 124.5(15) ?
C6a C3b H31b . . . 113.98 ?
C2b C3b C4b . . . 117.7(15) ?
C2b C3b H31b . . . 121.16 ?
C4b C3b H31b . . . 121.16 ?
C3a C4b C4a . . . 156(3) ?
C3a C4b C3b . . . 120.9(18) ?
C3a C4b C5b . . . 14.8(9) ?
C3a C4b F27b . . . 118.6(16) ?
C4a C4b C3b . . . 35.3(19) ?
C4a C4b C5b . . . 150(3) ?
C4a C4b F27b . . . 86(3) ?
C3b C4b C5b . . . 120.8(16) ?
C3b C4b F27b . . . 118.8(17) ?
C5b C4b F27b . . . 120.4(15) ?
C2a C5b C3a . . . 99.7(18) ?
C2a C5b H31a . . . 139.58 ?
C2a C5b C4b . . . 107.3(12) ?
C2a C5b C6b . . . 23.1(7) ?
C2a C5b F28b . . . 131.4(15) ?
C3a C5b H31a . . . 70.69 ?
C3a C5b C4b . . . 25.2(14) ?
C3a C5b C6b . . . 120.9(19) ?
C3a C5b F28b . . . 113(2) ?
H31a C5b C4b . . . 80.89 ?
H31a C5b C6b . . . 150 ?
H31a C5b F28b . . . 42.99 ?
C4b C5b C6b . . . 122.0(12) ?
C4b C5b F28b . . . 118.0(15) ?
C6b C5b F28b . . . 120.1(15) ?
C1a C6b C2a . . . 67.2(13) ?
C1a C6b F26a . . . 118.4(9) ?
C1a C6b C1b . . . 14.5(4) ?
C1a C6b C5b . . . 114.4(11) ?
C1a C6b H61b . . . 123.57 ?
C2a C6b F26a . . . 91.6(16) ?
C2a C6b C1b . . . 80.4(15) ?
C2a C6b C5b . . . 61.2(16) ?
C2a C6b H61b . . . 130.17 ?
F26a C6b C1b . . . 126.2(10) ?
F26a C6b C5b . . . 101.1(11) ?
F26a C6b H61b . . . 38.77 ?
C1b C6b C5b . . . 119.7(12) ?
C1b C6b H61b . . . 120.14 ?
C5b C6b H61b . . . 120.14 ?
C6a F26b H61a . . . 53.78 ?
C6a F26b C2b . . . 7.4(7) ?
H61a F26b C2b . . . 60.7 ?
F27a F27b C4b . . . 92(2) ?
H31a F28b C5b . . . 47.74 ?
C5a H31b F28a . . . 93.88 ?
C5a H31b C3b . . . 29.26 ?
F28a H31b C3b . . . 122.87 ?
F26a H61b C6b . . . 90.11 ?
C35 C29a C30a . . . 125.3(5) ?
C35 C29a C34a . . . 118.4(5) ?
C35 C29a C29b . . . 83.4(16) ?
C35 C29a C30b . . . 121.2(7) ?
C35 C29a C34b . . . 118.0(7) ?
C30a C29a C34a . . . 116.3(5) ?
C30a C29a C29b . . . 106(2) ?
C30a C29a C30b . . . 113.4(8) ?
C30a C29a C34b . . . 20.4(7) ?
C34a C29a C29b . . . 80(2) ?
C34a C29a C30b . . . 5.5(8) ?
C34a C29a C34b . . . 119.3(7) ?
C29b C29a C30b . . . 85(2) ?
C29b C29a C34b . . . 86(2) ?
C30b C29a C34b . . . 118.5(9) ?
C29a C30a C31a . . . 123.7(8) ?
C29a C30a F29a . . . 118.8(6) ?
C29a C30a C29b . . . 12.7(4) ?
C29a C30a C33b . . . 128.7(12) ?
C29a C30a C34b . . . 84(2) ?
C31a C30a F29a . . . 117.5(7) ?
C31a C30a C29b . . . 122.7(8) ?
C31a C30a C33b . . . 15.4(8) ?
C31a C30a C34b . . . 107.7(17) ?
F29a C30a C29b . . . 118.7(7) ?
F29a C30a C33b . . . 111.1(12) ?
F29a C30a C34b . . . 80(2) ?
C29b C30a C33b . . . 123.7(13) ?
C29b C30a C34b . . . 72(2) ?
C33b C30a C34b . . . 93.2(18) ?
C30a C31a C32a . . . 118.0(8) ?
C30a C31a H311a . . . 120.99 ?
C30a C31a C32b . . . 119.1(13) ?
C30a C31a C33b . . . 59(2) ?
C32a C31a H311a . . . 120.99 ?
C32a C31a C32b . . . 3.1(11) ?
C32a C31a C33b . . . 122(4) ?
H311a C31a C32b . . . 119.85 ?
H311a C31a C33b . . . 89.29 ?
C32b C31a C33b . . . 125(4) ?
C31a C32a C33a . . . 120.9(8) ?
C31a C32a F56a . . . 120.8(10) ?
C31a C32a C31b . . . 117.3(13) ?
C31a C32a C32b . . . 16(6) ?
C31a C32a F56b . . . 102.7(17) ?
C33a C32a F56a . . . 118.3(10) ?
C33a C32a C31b . . . 13.5(11) ?
C33a C32a C32b . . . 125(6) ?
C33a C32a F56b . . . 135.8(17) ?
F56a C32a C31b . . . 120.0(14) ?
F56a C32a C32b . . . 114(6) ?
F56a C32a F56b . . . 19.0(16) ?
C31b C32a C32b . . . 118(6) ?
C31b C32a F56b . . . 134.5(19) ?
C32b C32a F56b . . . 95(6) ?
C32a C33a C34a . . . 120.4(9) ?
C32a C33a F53a . . . 118.6(7) ?
C32a C33a C30b . . . 116.1(11) ?
C32a C33a C31b . . . 55(4) ?
C32a C33a C32b . . . 6.8(9) ?
C32a C33a H311b . . . 101.15 ?
C34a C33a F53a . . . 121.0(9) ?
C34a C33a C30b . . . 6.3(9) ?
C34a C33a C31b . . . 98(4) ?
C34a C33a C32b . . . 113.9(11) ?
C34a C33a H311b . . . 126.43 ?
F53a C33a C30b . . . 125.2(11) ?
F53a C33a C31b . . . 117(4) ?
F53a C33a C32b . . . 125.1(11) ?
F53a C33a H311b . . . 38.34 ?
C30b C33a C31b . . . 92(4) ?
C30b C33a C32b . . . 109.5(13) ?
C30b C33a H311b . . . 125.84 ?
C31b C33a C32b . . . 52(4) ?
C31b C33a H311b . . . 78.63 ?
C32b C33a H311b . . . 105.18 ?
C29a C34a C33a . . . 120.6(8) ?
C29a C34a H341a . . . 119.68 ?
C29a C34a C29b . . . 13.9(5) ?
C29a C34a C30b . . . 60(7) ?
C29a C34a C31b . . . 111.7(12) ?
C29a C34a F29b . . . 122.0(10) ?
C33a C34a H341a . . . 119.68 ?
C33a C34a C29b . . . 123.4(9) ?
C33a C34a C30b . . . 81(6) ?
C33a C34a C31b . . . 13.8(10) ?
C33a C34a F29b . . . 114.9(11) ?
H341a C34a C29b . . . 115.07 ?
H341a C34a C30b . . . 131.42 ?
H341a C34a C31b . . . 127.4 ?
H341a C34a F29b . . . 15.98 ?
C29b C34a C30b . . . 73(7) ?
C29b C34a C31b . . . 117.5(13) ?
C29b C34a F29b . . . 121.6(11) ?
C30b C34a C31b . . . 67(6) ?
C30b C34a F29b . . . 117(6) ?
C31b C34a F29b . . . 119.0(13) ?
C30a F29a C34b . . . 21.0(6) ?
C30a F29a H341b . . . 65.63 ?
C34b F29a H341b . . . 44.67 ?
C33a F53a H311b . . . 45.13 ?
C32a F56a F56b . . . 76(4) ?
C31a H311a C33b . . . 22.08 ?
C31a H311a F53b . . . 124.75 ?
C33b H311a F53b . . . 102.74 ?
C34a H341a F29b . . . 126.68 ?
C35 C29b C29a . . . 83.7(16) ?
C35 C29b C30a . . . 116.6(10) ?
C35 C29b C34a . . . 119.7(8) ?
C35 C29b C30b . . . 120.2(9) ?
C35 C29b C34b . . . 116.9(11) ?
C29a C29b C30a . . . 62(2) ?
C29a C29b C34a . . . 86(2) ?
C29a C29b C30b . . . 80(2) ?
C29a C29b C34b . . . 80(2) ?
C30a C29b C34a . . . 109.5(8) ?
C30a C29b C30b . . . 105.0(10) ?
C30a C29b C34b . . . 19.2(6) ?
C34a C29b C30b . . . 6.0(8) ?
C34a C29b C34b . . . 119.4(9) ?
C30b C29b C34b . . . 116.3(11) ?
C29a C30b C33a . . . 127.2(14) ?
C29a C30b C34a . . . 115(7) ?
C29a C30b C29b . . . 14.5(6) ?
C29a C30b C31b . . . 119.4(17) ?
C29a C30b F29b . . . 121.7(13) ?
C33a C30b C34a . . . 93(6) ?
C33a C30b C29b . . . 127.5(13) ?
C33a C30b C31b . . . 14.4(10) ?
C33a C30b F29b . . . 111.1(15) ?
C34a C30b C29b . . . 101(7) ?
C34a C30b C31b . . . 107(6) ?
C34a C30b F29b . . . 57(6) ?
C29b C30b C31b . . . 123.7(17) ?
C29b C30b F29b . . . 118.8(14) ?
C31b C30b F29b . . . 117.5(18) ?
C32a C31b C33a . . . 112(4) ?
C32a C31b C34a . . . 126.2(18) ?
C32a C31b C30b . . . 124(2) ?
C32a C31b C32b . . . 8.4(11) ?
C32a C31b H311b . . . 114.33 ?
C33a C31b C34a . . . 68(3) ?
C33a C31b C30b . . . 74(3) ?
C33a C31b C32b . . . 117(4) ?
C33a C31b H311b . . . 80.45 ?
C34a C31b C30b . . . 5.6(8) ?
C34a C31b C32b . . . 120(2) ?
C34a C31b H311b . . . 118.28 ?
C30b C31b C32b . . . 118(2) ?
C30b C31b H311b . . . 120.99 ?
C32b C31b H311b . . . 120.99 ?
C31a C32b C32a . . . 161(7) ?
C31a C32b C33a . . . 126.0(17) ?
C31a C32b C31b . . . 125(2) ?
C31a C32b C33b . . . 13.1(9) ?
C31a C32b F56b . . . 113(2) ?
C32a C32b C33a . . . 48(5) ?
C32a C32b C31b . . . 54(5) ?
C32a C32b C33b . . . 148(6) ?
C32a C32b F56b . . . 76(6) ?
C33a C32b C31b . . . 11.8(10) ?
C33a C32b C33b . . . 119.4(16) ?
C33a C32b F56b . . . 121(2) ?
C31b C32b C33b . . . 120.9(19) ?
C31b C32b F56b . . . 121(3) ?
C33b C32b F56b . . . 118(2) ?
C30a C33b C31a . . . 106(3) ?
C30a C33b H311a . . . 130.35 ?
C30a C33b C32b . . . 112.0(15) ?
C30a C33b C34b . . . 21.0(7) ?
C30a C33b F53b . . . 125(2) ?
C31a C33b H311a . . . 68.63 ?
C31a C33b C32b . . . 41(3) ?
C31a C33b C34b . . . 126(3) ?
C31a C33b F53b . . . 98(3) ?
H311a C33b C32b . . . 95.63 ?
H311a C33b C34b . . . 138.99 ?
H311a C33b F53b . . . 29.3 ?
C32b C33b C34b . . . 120.4(17) ?
C32b C33b F53b . . . 118.6(17) ?
C34b C33b F53b . . . 121.0(19) ?
C29a C34b C30a . . . 75.7(19) ?
C29a C34b F29a . . . 115.8(9) ?
C29a C34b C29b . . . 13.9(5) ?
C29a C34b C33b . . . 116.7(13) ?
C29a C34b H341b . . . 121.78 ?
C30a C34b F29a . . . 79(2) ?
C30a C34b C29b . . . 89(2) ?
C30a C34b C33b . . . 65.8(17) ?
C30a C34b H341b . . . 115.59 ?
F29a C34b C29b . . . 123.6(10) ?
F29a C34b C33b . . . 103.7(15) ?
F29a C34b H341b . . . 36.96 ?
C29b C34b C33b . . . 120.6(15) ?
C29b C34b H341b . . . 119.68 ?
C33b C34b H341b . . . 119.68 ?
C34a F29b H341a . . . 37.34 ?
C34a F29b C30b . . . 5.7(8) ?
H341a F29b C30b . . . 42.58 ?
H311a F53b C33b . . . 47.97 ?
C32a F56b F56a . . . 85(4) ?
C32a F56b C32b . . . 9.4(13) ?
F56a F56b C32b . . . 95(4) ?
C33a H311b F53a . . . 96.53 ?
C33a H311b C31b . . . 20.92 ?
F53a H311b C31b . . . 117.27 ?
F29a H341b C34b . . . 98.37 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C12 H122 O24 . . . 0.96 2.31 2.658(3) 100.18 ?
C16 H161 N17 . . 1_455 0.96 2.43 3.342(4) 158.83 ?
C40 H401 O52 . . . 0.96 2.29 2.692(4) 104.28 ?
C43 H431 F51 . . . 0.96 2.42 2.975(6) 116.79 ?
C43 H431 O61 . . 1_454 0.96 2.49 3.253(4) 136.54 ?
C44 H441 C37 . . . 0.96 2.50 2.952(5) 108.75 ?
C55 H551 F29b . . 1_655 0.96 2.42 3.064(19) 123.79 ?
N53 H531 O62 . . 1_455 0.93(3) 1.92(4) 2.740(4) 145(3) ?
N25 H251 O24 . . . 0.93(3) 2.21(3) 2.797(3) 120(3) ?
N25 H251 O70 . . . 0.93(3) 2.14(4) 2.932(4) 142(3) ?
N25 H252 O69 . . 1_455 0.93(2) 1.90(2) 2.771(3) 154(3) ?
N53 H532 O72 . . 2_655 0.93(3) 2.21(3) 3.022(4) 145(3) ?
N53 H532 O73 . . 2_655 0.93(3) 1.97(3) 2.755(4) 140(3) ?
O60 H601 O24 . . 2_756 0.87(3) 2.07(3) 2.801(4) 141(3) ?
N53 H533 O52 . . . 0.933(18) 2.24(4) 2.783(4) 116(3) ?
N53 H533 O63 . . . 0.933(18) 2.13(2) 2.928(3) 143(3) ?
N25 H253 O59 . . 2_646 0.93(3) 2.15(4) 2.808(4) 126(3) ?
O71 H711 C67 . . 1_455 0.87(3) 2.42(3) 3.252(4) 161(3) ?
O71 H711 O68 . . 1_455 0.87(3) 1.61(2) 2.473(3) 170(4) ?
O73 H731 O74 . . 2_745 0.87(3) 1.76(3) 2.574(4) 155(4) ?
O58 H581 C54 . . 1_455 0.87(2) 2.45(2) 3.255(4) 155(3) ?
O58 H581 O61 . . 1_455 0.87(2) 1.62(2) 2.485(3) 170(4) ?
O70 H701 O60 . . 2_746 0.87(3) 2.16(4) 2.806(3) 130(3) ?
O70 H701 O69 . . . 0.87(3) 2.22(3) 2.657(3) 111(3) ?
O74 H741 O72 . . 2_655 0.85(3) 1.76(3) 2.588(3) 165(4) ?
O74 H742 O52 . . . 0.851(19) 1.90(3) 2.732(4) 164(4) ?
O63 H631 O62 . . . 0.87(4) 2.06(3) 2.618(3) 121(3) ?
O63 H631 O74 . . . 0.87(4) 2.16(4) 2.868(4) 138(2) ?
C3a H31a F28b . . . 0.96 0.92 1.631(17) 120.83 ?
C5b H31a F27b . . . 0.99 1.93 2.34(3) 101.27 ?
F28b H31a C2a . . . 0.92 2.08 2.334(15) 94.50 ?
F28b H31a C3a . . . 0.92 0.96 1.631(17) 120.83 ?
F28b H31a C4a . . . 0.92 2.02 2.778(19) 138.90 ?
F28b H31a C4b . . . 0.92 1.54 2.31(2) 138.00 ?
F28b H31a F27b . . . 0.92 1.93 2.66(3) 135.32 ?
C6a H61a F26b . . . 0.96 0.41 1.142(14) 106.24 ?
C2b H61a F26b . . . 1.22 0.41 1.363(17) 102.37 ?
F26b H61a C1a . . . 0.41 2.07 2.259(14) 112.94 ?
F26b H61a C5a . . . 0.41 2.04 2.106(16) 93.67 ?
F26b H61a C6a . . . 0.41 0.96 1.142(14) 106.24 ?
F26b H61a C1b . . . 0.41 2.09 2.338(16) 123.17 ?
F26b H61a C2b . . . 0.41 1.22 1.363(17) 102.37 ?
F26b H61a C3b . . . 0.41 2.33 2.38(2) 91.81 ?
C5a H31b F27a . . . 0.89 2.06 2.336(13) 96.77 ?
C5a H31b F28a . . . 0.89 0.94 1.342(13) 93.88 ?
F28a H31b C4a . . . 0.94 1.56 2.306(12) 132.44 ?
F28a H31b C5a . . . 0.94 0.89 1.342(13) 93.88 ?
F28a H31b C6a . . . 0.94 2.13 2.360(13) 91.86 ?
F28a H31b F27a . . . 0.94 2.06 2.659(11) 120.37 ?
F28a H31b C2b . . . 0.94 2.08 2.411(16) 99.04 ?
F28a H31b C3b . . . 0.94 0.96 1.671(17) 122.87 ?
F28a H31b C4b . . . 0.94 2.02 2.782(17) 136.48 ?
C3b H31b F28a . . . 0.96 0.94 1.671(17) 122.87 ?
C2a H61b F28a . . 1_655 1.38 2.24 3.573(14) 160.82 ?
F26a H61b C1a . . . 0.77 2.17 2.338(8) 92.89 ?
F26a H61b F28a . . 1_655 0.77 2.24 2.662(14) 114.80 ?
F26a H61b C1b . . . 0.77 2.07 2.362(11) 102.62 ?
F26a H61b C6b . . . 0.77 0.96 1.233(13) 90.11 ?
C6b H61b F26a . . . 0.96 0.77 1.233(13) 90.11 ?
C6b H61b F28a . . 1_655 0.96 2.24 3.115(18) 150.39 ?
C31a H311a F53b . . . 0.96 0.68 1.46(2) 124.75 ?
C33b H311a F53b . . . 1.03 0.68 1.35(3) 102.74 ?
F53b H311a C30a . . . 0.68 2.07 2.304(19) 101.65 ?
F53b H311a C31a . . . 0.68 0.96 1.46(2) 124.75 ?
F53b H311a C32a . . . 0.68 2.01 2.55(3) 136.46 ?
F53b H311a C32b . . . 0.68 1.81 2.36(4) 138.11 ?
F53b H311a C33b . . . 0.68 1.03 1.35(3) 102.74 ?
F53b H311a C34b . . . 0.68 2.25 2.37(2) 91.67 ?
F53b H311a F56b . . . 0.68 2.18 2.68(4) 131.74 ?
C34a H341a F29b . . . 0.96 0.44 1.27(2) 126.68 ?
C30b H341a F29b . . . 1.06 0.44 1.34(3) 121.34 ?
F29b H341a C29a . . . 0.44 2.07 2.35(2) 126.05 ?
F29b H341a C33a . . . 0.44 2.02 2.221(18) 112.13 ?
F29b H341a C34a . . . 0.44 0.96 1.27(2) 126.68 ?
F29b H341a C29b . . . 0.44 2.00 2.33(2) 134.46 ?
F29b H341a C30b . . . 0.44 1.06 1.34(3) 121.34 ?
F29b H341a C31b . . . 0.44 2.18 2.35(3) 108.29 ?
C33a H311b F53a . . . 0.97 0.85 1.354(12) 96.53 ?
F53a H311b C32a . . . 0.85 1.84 2.359(15) 118.18 ?
F53a H311b C33a . . . 0.85 0.97 1.354(12) 96.53 ?
F53a H311b C34a . . . 0.85 2.09 2.366(10) 98.54 ?
F53a H311b F56a . . . 0.85 2.31 2.679(13) 106.44 ?
F53a H311b C30b . . . 0.85 2.07 2.400(18) 102.61 ?
F53a H311b C31b . . . 0.85 0.96 1.54(3) 117.27 ?
F53a H311b C32b . . . 0.85 2.01 2.56(3) 121.85 ?
C31b H311b F53a . . . 0.96 0.85 1.54(3) 117.27 ?
C30a H341b F53a . . 1_655 1.25 2.40 3.594(10) 157.87 ?
F29a H341b C29a . . . 0.82 2.07 2.329(9) 97.77 ?
F29a H341b F53a . . 1_655 0.82 2.40 2.727(9) 104.49 ?
F29a H341b C29b . . . 0.82 2.07 2.439(17) 107.18 ?
F29a H341b C34b . . . 0.82 0.96 1.35(2) 98.37 ?
C34b H341b F29a . . . 0.96 0.82 1.35(2) 98.37 ?
C34b H341b F53a . . 1_655 0.96 2.40 3.262(16) 148.73 ?


####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1439803'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
_publcif_datablock.id            {41886cd7-891d-49da-8a56-8fc0e242de95}
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'Sitagliptin L-tartrate Phase 2'
_chemical_name_common            'Phase 2'
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C20 H21 F6 N5 O7'
_chemical_formula_weight         557.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_Int_Tables_number      1

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z

_cell_length_a                   7.21076(11)
_cell_length_b                   11.66322(14)
_cell_length_c                   15.64522(15)
_cell_angle_alpha                99.3299(8)
_cell_angle_beta                 98.8646(13)
_cell_angle_gamma                105.9897(12)
_cell_volume                     1220.43(3)


_cell_formula_units_Z            2
_cell_measurement_temperature    293
_cell_special_details            ?

_exptl_crystal_density_diffrn    1.5168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             568

_pd_spec_size_axial              0.3
_pd_spec_size_equat              0.3
_pd_spec_size_thick              20
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  white
_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?
_pd_instr_location               ?
_pd_calibration_special_details  ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_detector                 ?
_diffrn_detector_type            ?

_pd_meas_scan_method             ?
_pd_meas_special_details         ?
_pd_meas_number_of_points        5788
_pd_meas_2theta_range_min        4.007
_pd_meas_2theta_range_max        79.992
_pd_meas_2theta_range_inc        0.013

_diffrn_radiation_probe          x-ray

#=======================================================================

# 8. REFINEMENT DATA

_pd_proc_ls_special_details      ?
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  '30 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_prof_R_factor        0.0141
_pd_proc_ls_prof_wR_factor       0.0203
_pd_proc_ls_prof_wR_expected     0.0034

_refine_special_details          ?

_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_gt          0.0759
_refine_ls_R_factor_all          0.0583
_refine_ls_wR_factor_all         0.0759
_refine_ls_goodness_of_fit_all   5.91
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_parameters     270
_refine_ls_number_restraints     192
_refine_ls_number_constraints    199
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0720
_refine_ls_shift/su_mean         0.0063
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

_pd_proc_2theta_range_min        4.007
_pd_proc_2theta_range_max        79.992
_pd_proc_2theta_range_inc        0.013
_pd_proc_wavelength              ?

_pd_block_diffractogram_id       ?

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0727 0.0534 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
C9 . F1 . 1.346 0.001
C8 . C9 . 1.392 0.001
C18 . C9 . 1.387 0.001
C16 . C8 . 1.397 0.001
C17 . C8 . 1.502 0.001
C11 . C18 . 1.38 0.001
C13 . C16 . 1.359 0.001
C4 . C17 . 1.545 0.001
C13 . C11 . 1.395 0.001
F3 . C11 . 1.327 0.001
F2 . C13 . 1.359 0.001
N2 . C4 . 1.484 0.001
C5 . C4 . 1.526 0.001
C6 . C5 . 1.51 0.001
O8 . C6 . 1.24 0.001
N1 . C6 . 1.361 0.001
C12 . N1 . 1.458 0.001
C14 . N1 . 1.455 0.001
C10 . C12 . 1.48 0.001
C19 . C14 . 1.496 0.001
N3 . C10 . 1.334 0.001
N4 . C10 . 1.325 0.001
N3 . C19 . 1.486 0.001
C15 . N3 . 1.353 0.001
N5 . N4 . 1.382 0.001
N5 . C15 . 1.296 0.001
C20 . C15 . 1.5 0.001
F4 . C20 . 1.3 0.001
F5 . C20 . 1.3 0.001
F6 . C20 . 1.3 0.001
C9a . F1a . 1.346 0.001
C8a . C9a . 1.392 0.001
C18a . C9a . 1.387 0.001
C16a . C8a . 1.397 0.001
C17a . C8a . 1.502 0.001
C11a . C18a . 1.38 0.001
C13a . C16a . 1.359 0.001
C4a . C17a . 1.545 0.001
C13a . C11a . 1.395 0.001
F3a . C11a . 1.327 0.001
F2a . C13a . 1.359 0.001
N2a . C4a . 1.484 0.001
C5a . C4a . 1.526 0.001
C6a . C5a . 1.51 0.001
O8a . C6a . 1.24 0.001
N1a . C6a . 1.361 0.001
C12a . N1a . 1.458 0.001
C14a . N1a . 1.455 0.001
C10a . C12a . 1.48 0.001
C19a . C14a . 1.496 0.001
N3a . C10a . 1.334 0.001
N4a . C10a . 1.325 0.001
N3a . C19a . 1.486 0.001
C15a . N3a . 1.353 0.001
N5a . N4a . 1.382 0.001
N5a . C15a . 1.296 0.001
C20a . C15a . 1.5 0.001
F4a . C20a . 1.3 0.001
F5a . C20a . 1.3 0.001
F6a . C20a . 1.3 0.001
O2t1 . C3t1 . 1.299 0.001
C3t1 . O3t1 . 1.256 0.001
C3t1 . C2t1 . 1.488 0.001
O4t1 . C2t1 . 1.448 0.001
C2t1 . C7t1 . 1.516 0.001
C7t1 . O5t1 . 1.435 0.001
C7t1 . C1t1 . 1.494 0.001
O1t1 . C1t1 . 1.235 0.001
C1t1 . O6t1 . 1.299 0.001
O2t2 . C3t2 . 1.299 0.001
C3t2 . O3t2 . 1.256 0.001
C3t2 . C2t2 . 1.488 0.001
O4t2 . C2t2 . 1.448 0.001
C2t2 . C7t2 . 1.516 0.001
C7t2 . O5t2 . 1.435 0.001
C7t2 . C1t2 . 1.494 0.001
O1t2 . C1t2 . 1.235 0.001
C1t2 . O6t2 . 1.299 0.001

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
C8 . C9 . F1 . 118.618 0.01
C18 . C9 . F1 . 117.507 0.01
C18 . C9 . C8 . 123.815 0.01
C16 . C8 . C9 . 116.333 0.01
C17 . C8 . C9 . 122.888 0.01
C11 . C18 . C9 . 117.875 0.01
C17 . C8 . C16 . 120.62 0.01
C13 . C16 . C8 . 120.921 0.01
C4 . C17 . C8 . 110.233 0.01
C13 . C11 . C18 . 119.44 0.01
F3 . C11 . C18 . 120.593 0.01
C11 . C13 . C16 . 121.593 0.01
F2 . C13 . C16 . 119.844 0.01
N2 . C4 . C17 . 112.174 0.01
C5 . C4 . C17 . 112.791 0.01
F3 . C11 . C13 . 119.967 0.01
F2 . C13 . C11 . 118.559 0.01
C5 . C4 . N2 . 111.129 0.01
C6 . C5 . C4 . 114.131 0.01
O8 . C6 . C5 . 121.232 0.01
N1 . C6 . C5 . 117.786 0.01
N1 . C6 . O8 . 120.774 0.01
C12 . N1 . C6 . 119.25 0.01
C14 . N1 . C6 . 126.848 0.01
C14 . N1 . C12 . 113.545 0.01
C10 . C12 . N1 . 109.456 0.01
C19 . C14 . N1 . 109.805 0.01
N3 . C10 . C12 . 123.34 0.01
N4 . C10 . C12 . 125.835 0.01
N3 . C19 . C14 . 108.385 0.01
C19 . N3 . C10 . 123.433 0.01
N4 . C10 . N3 . 110.825 0.01
C15 . N3 . C10 . 104.45 0.01
N5 . N4 . C10 . 106.523 0.01
C15 . N3 . C19 . 132.09801 0.01
N5 . C15 . N3 . 111.54 0.01
C20 . C15 . N3 . 125.73 0.01
C15 . N5 . N4 . 106.346 0.01
C20 . C15 . N5 . 122.72 0.01
F4 . C20 . C15 . 111.836 0.01
F5 . C20 . C15 . 115.242 0.01
F6 . C20 . C15 . 112.574 0.01
F5 . C20 . F4 . 103.831 0.01
F6 . C20 . F4 . 101.454 0.01
F6 . C20 . F5 . 110.7 0.01
C8a . C9a . F1a . 118.618 0.01
C18a . C9a . F1a . 117.507 0.01
C18a . C9a . C8a . 123.815 0.01
C16a . C8a . C9a . 116.333 0.01
C17a . C8a . C9a . 122.888 0.01
C11a . C18a . C9a . 117.875 0.01
C17a . C8a . C16a . 120.62 0.01
C13a . C16a . C8a . 120.921 0.01
C4a . C17a . C8a . 110.233 0.01
C13a . C11a . C18a . 119.44 0.01
F3a . C11a . C18a . 120.593 0.01
C11a . C13a . C16a . 121.593 0.01
F2a . C13a . C16a . 119.844 0.01
N2a . C4a . C17a . 112.174 0.01
C5a . C4a . C17a . 112.791 0.01
F3a . C11a . C13a . 119.967 0.01
F2a . C13a . C11a . 118.559 0.01
C5a . C4a . N2a . 111.129 0.01
C6a . C5a . C4a . 114.131 0.01
O8a . C6a . C5a . 121.232 0.01
N1a . C6a . C5a . 117.786 0.01
N1a . C6a . O8a . 120.774 0.01
C12a . N1a . C6a . 119.25 0.01
C14a . N1a . C6a . 126.848 0.01
C14a . N1a . C12a . 113.545 0.01
C10a . C12a . N1a . 109.456 0.01
C19a . C14a . N1a . 109.805 0.01
N3a . C10a . C12a . 123.34 0.01
N4a . C10a . C12a . 125.835 0.01
N3a . C19a . C14a . 108.385 0.01
C19a . N3a . C10a . 123.433 0.01
N4a . C10a . N3a . 110.825 0.01
C15a . N3a . C10a . 104.45 0.01
N5a . N4a . C10a . 106.523 0.01
C15a . N3a . C19a . 132.09801 0.01
N5a . C15a . N3a . 111.54 0.01
C20a . C15a . N3a . 125.73 0.01
C15a . N5a . N4a . 106.346 0.01
C20a . C15a . N5a . 122.72 0.01
F4a . C20a . C15a . 111.836 0.01
F5a . C20a . C15a . 115.242 0.01
F6a . C20a . C15a . 112.574 0.01
F5a . C20a . F4a . 103.831 0.01
F6a . C20a . F4a . 101.454 0.01
F6a . C20a . F5a . 110.7 0.01
O2t1 . C3t1 . O3t1 . 121.42 0.01
O3t1 . C3t1 . C2t1 . 121.88 0.01
O2t1 . C3t1 . C2t1 . 116.61 0.01
C3t1 . C2t1 . O4t1 . 107.75 0.01
O4t1 . C2t1 . C7t1 . 110.82 0.01
C3t1 . C2t1 . C7t1 . 112.44 0.01
C2t1 . C7t1 . C1t1 . 111.01 0.01
C2t1 . C7t1 . O5t1 . 110.37 0.01
O5t1 . C7t1 . C1t1 . 110.66 0.01
C7t1 . C1t1 . O6t1 . 114.59 0.01
C7t1 . C1t1 . O1t1 . 120.41 0.01
O6t1 . C1t1 . O1t1 . 125 0.01
O2t2 . C3t2 . O3t2 . 121.42 0.01
O3t2 . C3t2 . C2t2 . 121.88 0.01
O2t2 . C3t2 . C2t2 . 116.61 0.01
C3t2 . C2t2 . O4t2 . 107.75 0.01
O4t2 . C2t2 . C7t2 . 110.82 0.01
C3t2 . C2t2 . C7t2 . 112.44 0.01
C2t2 . C7t2 . C1t2 . 111.01 0.01
C2t2 . C7t2 . O5t2 . 110.37 0.01
O5t2 . C7t2 . C1t2 . 110.66 0.01
C7t2 . C1t2 . O6t2 . 114.59 0.01
C7t2 . C1t2 . O1t2 . 120.41 0.01
O6t2 . C1t2 . O1t2 . 125 0.01

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.7628(10) 0.5517(10) 0.6400(7) Uiso 0.0580(11) 1 1 d . . .
N4 N 1.6204(9) 0.8177(8) 0.7457(6) Uiso 0.0580(11) 1 1 d . . .
F4 F 1.5618(11) 1.0256(9) 0.5675(7) Uiso 0.0580(11) 1 1 d . . .
O8 O 1.1033(13) 0.5239(7) 0.8416(9) Uiso 0.0580(11) 1 1 d . . .
F5 F 1.3097(19) 1.0348(9) 0.6092(6) Uiso 0.0580(11) 1 1 d . . .
N1 N 1.1566(10) 0.7175(4) 0.8221(3) Uiso 0.0580(11) 1 1 d . . .
F3 F 0.1034(14) 0.5121(11) 0.5248(7) Uiso 0.0580(11) 1 1 d . . .
N3 N 1.3296(8) 0.8395(5) 0.7061(3) Uiso 0.0580(11) 1 1 d . . .
F2 F -0.0148(10) 0.3584(9) 0.6322(6) Uiso 0.0580(11) 1 1 d . . .
N5 N 1.6211(9) 0.8698(6) 0.6725(5) Uiso 0.0580(11) 1 1 d . . .
C15 C 1.4510(8) 0.8878(5) 0.6542(3) Uiso 0.0580(11) 1 1 d . . .
F6 F 1.3141(19) 0.8876(7) 0.5090(4) Uiso 0.0580(11) 1 1 d . . .
C18 C 0.4367(12) 0.5381(13) 0.5825(8) Uiso 0.0580(11) 1 1 d . . .
N2 N 0.7716(19) 0.4312(8) 0.9321(4) Uiso 0.0580(11) 1 1 d . . .
C5 C 0.8541(11) 0.6170(5) 0.8694(6) Uiso 0.0580(11) 1 1 d . . .
C9 C 0.5709(10) 0.5115(5) 0.6436(4) Uiso 0.0580(11) 1 1 d . . .
C13 C 0.1809(9) 0.4137(6) 0.6393(4) Uiso 0.0580(11) 1 1 d . . .
C11 C 0.2385(11) 0.4882(7) 0.5806(4) Uiso 0.0580(11) 1 1 d . . .
C17 C 0.6649(13) 0.4086(6) 0.7678(4) Uiso 0.0580(11) 1 1 d . . .
C10 C 1.4403(8) 0.7970(5) 0.7616(3) Uiso 0.0580(11) 1 1 d . . .
C20 C 1.4033(9) 0.9581(4) 0.5861(3) Uiso 0.0580(11) 1 1 d . . .
C14 C 1.0925(14) 0.8192(6) 0.8006(6) Uiso 0.0580(11) 1 1 d . . .
C12 C 1.3696(9) 0.7404(7) 0.8336(4) Uiso 0.0580(11) 1 1 d . . .
C16 C 0.3155(10) 0.3927(11) 0.7008(7) Uiso 0.0580(11) 1 1 d . . .
C4 C 0.7078(9) 0.4910(5) 0.8610(3) Uiso 0.0580(11) 1 1 d . . .
C6 C 1.0439(10) 0.6140(5) 0.8411(4) Uiso 0.0580(11) 1 1 d . . .
C8 C 0.5175(10) 0.4409(5) 0.7049(3) Uiso 0.0580(11) 1 1 d . . .
F4a F -0.1008(16) 0.7606(7) 0.3792(5) Uiso 0.0580(11) 1 1 d . . .
F3a F 0.6591(13) 0.2524(9) 0.4697(7) Uiso 0.0580(11) 1 1 d . . .
F1a F 0.0007(14) 0.2248(10) 0.3631(8) Uiso 0.0580(11) 1 1 d . . .
O8a O -0.4208(11) 0.0972(5) 0.1657(8) Uiso 0.0580(11) 1 1 d . . .
F2a F 0.6051(13) 0.0336(8) 0.3626(7) Uiso 0.0580(11) 1 1 d . . .
N3a N -0.3027(8) 0.4986(5) 0.2987(4) Uiso 0.0580(11) 1 1 d . . .
F5a F -0.3114(13) 0.7664(7) 0.4523(8) Uiso 0.0580(11) 1 1 d . . .
N4a N -0.6244(8) 0.4528(8) 0.2683(6) Uiso 0.0580(11) 1 1 d . . .
F6a F -0.1059(17) 0.6677(7) 0.4770(6) Uiso 0.0580(11) 1 1 d . . .
N5a N -0.5506(9) 0.5516(7) 0.3393(6) Uiso 0.0580(11) 1 1 d . . .
N2a N -0.2359(19) -0.0504(9) 0.0782(5) Uiso 0.0580(11) 1 1 d . . .
C6a C -0.2770(9) 0.1851(4) 0.1657(4) Uiso 0.0580(11) 1 1 d . . .
C11a C 0.4856(10) 0.1957(6) 0.4152(5) Uiso 0.0580(11) 1 1 d . . .
C12a C -0.4783(11) 0.3216(6) 0.1746(4) Uiso 0.0580(11) 1 1 d . . .
C15a C -0.3599(9) 0.5803(5) 0.3519(4) Uiso 0.0580(11) 1 1 d . . .
N1a N -0.2860(10) 0.3015(4) 0.1834(3) Uiso 0.0580(11) 1 1 d . . .
C16a C 0.2797(12) 0.0229(7) 0.3021(5) Uiso 0.0580(11) 1 1 d . . .
C4a C -0.0759(13) 0.0371(6) 0.1495(4) Uiso 0.0580(11) 1 1 d . . .
C13a C 0.4558(11) 0.0839(6) 0.3584(4) Uiso 0.0580(11) 1 1 d . . .
C17a C -0.0754(11) -0.0004(7) 0.2398(5) Uiso 0.0580(11) 1 1 d . . .
C19a C -0.1051(8) 0.4877(6) 0.2913(6) Uiso 0.0580(11) 1 1 d . . .
C19 C 1.1238(10) 0.8354(8) 0.7106(6) Uiso 0.0580(11) 1 1 d . . .
C9a C 0.1523(11) 0.1792(6) 0.3593(5) Uiso 0.0580(11) 1 1 d . . .
C8a C 0.1183(11) 0.0670(6) 0.3026(4) Uiso 0.0580(11) 1 1 d . . .
C5a C -0.0819(11) 0.1677(6) 0.1538(7) Uiso 0.0580(11) 1 1 d . . .
C18a C 0.3319(13) 0.2448(10) 0.4157(11) Uiso 0.0580(11) 1 1 d . . .
C14a C -0.1215(13) 0.4137(4) 0.2013(6) Uiso 0.0580(11) 1 1 d . . .
C10a C -0.4706(8) 0.4230(6) 0.2468(5) Uiso 0.0580(11) 1 1 d . . .
C20a C -0.2248(10) 0.6927(4) 0.4166(3) Uiso 0.0580(11) 1 1 d . . .
C1t1 C -0.2854(12) 0.0774(8) -0.1119(6) Uiso 0.0580(11) 1 1 d . . .
C2t2 C 1.3289(13) 0.6106(5) 1.1056(5) Uiso 0.0580(11) 1 1 d . . .
C3t1 C 0.2562(12) 0.2049(8) -0.1194(5) Uiso 0.0580(11) 1 1 d . . .
C3t2 C 1.5312(13) 0.6134(8) 1.0944(5) Uiso 0.0580(11) 1 1 d . . .
C7t1 C -0.0833(13) 0.0744(5) -0.1207(4) Uiso 0.0580(11) 1 1 d . . .
C2t1 C 0.0454(13) 0.1987(6) -0.1264(5) Uiso 0.0580(11) 1 1 d . . .
C7t2 C 1.3082(12) 0.7375(5) 1.1270(5) Uiso 0.0580(11) 1 1 d . . .
O3t2 O 1.5614(18) 0.5569(13) 1.0251(8) Uiso 0.0580(11) 1 1 d . . .
C1t2 C 1.0962(13) 0.7316(6) 1.1173(6) Uiso 0.0580(11) 1 1 d . . .
O6t2 O 1.0396(18) 0.7953(13) 1.0636(10) Uiso 0.0580(11) 1 1 d . . .
O2t1 O 0.3843(14) 0.2938(12) -0.0600(9) Uiso 0.0580(11) 1 1 d . . .
O5t1 O 0.0066(16) 0.0334(8) -0.0481(8) Uiso 0.0580(11) 1 1 d . . .
O3t1 O 0.3090(16) 0.1318(12) -0.1711(9) Uiso 0.0580(11) 1 1 d . . .
O6t1 O -0.3683(18) 0.1268(18) -0.1693(11) Uiso 0.0580(11) 1 1 d . . .
O4t1 O 0.0355(18) 0.2931(5) -0.0563(10) Uiso 0.0580(11) 1 1 d . . .
O5t2 O 1.4016(18) 0.8117(7) 1.0715(11) Uiso 0.0580(11) 1 1 d . . .
O2t2 O 1.6762(14) 0.6825(13) 1.1579(7) Uiso 0.0580(11) 1 1 d . . .
O1t2 O 0.9906(16) 0.6721(12) 1.1600(10) Uiso 0.0580(11) 1 1 d . . .
O1t1 O -0.3600(17) 0.0366(13) -0.0528(9) Uiso 0.0580(11) 1 1 d . . .
O4t2 O 1.1920(15) 0.5386(8) 1.0247(9) Uiso 0.0580(11) 1 1 d . . .
Ow O -0.678(3) 0.0227(16) -0.0066(12) Uiso 0.0580(11) 1 1 d . . .
H1c18 H 0.480169 0.589525 0.54284 Uiso 0.0696 1 1 d . . .
H1c5 H 0.883322 0.662064 0.929485 Uiso 0.0696 1 1 d . . .
H2c5 H 0.792474 0.663335 0.835648 Uiso 0.0696 1 1 d . . .
H1c17 H 0.785124 0.419446 0.746449 Uiso 0.0696 1 1 d . . .
H2c17 H 0.613469 0.324649 0.771076 Uiso 0.0696 1 1 d . . .
H1c14 H 1.167033 0.892539 0.843602 Uiso 0.0696 1 1 d . . .
H2c14 H 0.954979 0.803068 0.801637 Uiso 0.0696 1 1 d . . .
H1c12 H 1.398655 0.664611 0.831635 Uiso 0.0696 1 1 d . . .
H2c12 H 1.434567 0.794594 0.889822 Uiso 0.0696 1 1 d . . .
H1c16 H 0.271103 0.344117 0.742001 Uiso 0.0696 1 1 d . . .
H1c4 H 0.584601 0.503252 0.868762 Uiso 0.0696 1 1 d . . .
H1c12a H -0.576131 0.248595 0.178077 Uiso 0.0696 1 1 d . . .
H2c12a H -0.512003 0.342062 0.118434 Uiso 0.0696 1 1 d . . .
H1c16a H 0.2662 -0.05148 0.261526 Uiso 0.0696 1 1 d . . .
H1c4a H 0.047602 0.034586 0.134869 Uiso 0.0696 1 1 d . . .
H1c17a H -0.096161 -0.086744 0.231489 Uiso 0.0696 1 1 d . . .
H2c17a H -0.180397 0.018249 0.264306 Uiso 0.0696 1 1 d . . .
H1c19a H -0.013395 0.567554 0.298456 Uiso 0.0696 1 1 d . . .
H2c19a H -0.062276 0.447141 0.335619 Uiso 0.0696 1 1 d . . .
H1c19 H 1.033755 0.76762 0.666663 Uiso 0.0696 1 1 d . . .
H2c19 H 1.103732 0.91072 0.700896 Uiso 0.0696 1 1 d . . .
H1c5a H -0.049699 0.193347 0.101197 Uiso 0.0696 1 1 d . . .
H2c5a H 0.021547 0.222204 0.200961 Uiso 0.0696 1 1 d . . .
H1c18a H 0.348843 0.321857 0.453778 Uiso 0.0696 1 1 d . . .
H1c14a H -0.001459 0.393981 0.198736 Uiso 0.0696 1 1 d . . .
H2c14a H -0.142972 0.460167 0.157426 Uiso 0.0696 1 1 d . . .
H1c2t2 H 1.301175 0.574813 1.155148 Uiso 0.0696 1 1 d . . .
H1c7t1 H -0.095852 0.01766 -0.174702 Uiso 0.0696 1 1 d . . .
H1c2t1 H -0.004767 0.211433 -0.183408 Uiso 0.0696 1 1 d . . .
H1c7t2 H 1.37282 0.774133 1.187598 Uiso 0.0696 1 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 C9 . . 1.346(10) ?
N4 N5 . . 1.380(13) ?
N4 C10 . . 1.324(9) ?
F4 N5 . . 2.713(14) ?
F4 C20 . . 1.300(10) ?
O8 C6 . . 1.240(11) ?
F5 C20 . . 1.300(15) ?
N1 C14 . . 1.456(10) ?
N1 C12 . . 1.461(10) ?
N1 C6 . . 1.362(8) ?
F3 C11 . . 1.326(14) ?
N3 C15 . . 1.355(8) ?
N3 C10 . . 1.335(9) ?
N3 C19 . . 1.484(10) ?
F2 C13 . . 1.359(9) ?
N5 C15 . . 1.297(9) ?
C15 C20 . . 1.501(8) ?
F6 C20 . . 1.300(7) ?
C18 C9 . . 1.387(14) ?
C18 C11 . . 1.380(11) ?
C18 H1c18 . . 0.96 ?
N2 C4 . . 1.485(11) ?
C5 C4 . . 1.526(8) ?
C5 C6 . . 1.510(11) ?
C5 H1c5 . . 0.96 ?
C5 H2c5 . . 0.96 ?
C9 C8 . . 1.393(9) ?
C13 C11 . . 1.395(10) ?
C13 C16 . . 1.359(12) ?
C17 C4 . . 1.546(8) ?
C17 C8 . . 1.503(11) ?
C17 H1c17 . . 0.96 ?
C17 H2c17 . . 0.96 ?
C10 C12 . . 1.483(9) ?
C14 C19 . . 1.494(14) ?
C14 H1c14 . . 0.96 ?
C14 H2c14 . . 0.96 ?
C12 H1c12 . . 0.96 ?
C12 H2c12 . . 0.96 ?
C16 C8 . . 1.397(10) ?
C16 H1c16 . . 0.96 ?
C4 H1c4 . . 0.96 ?
F4a C20a . . 1.300(12) ?
F3a C11a . . 1.328(10) ?
F1a C9a . . 1.346(14) ?
O8a C6a . . 1.241(9) ?
F2a C13a . . 1.359(14) ?
N3a C15a . . 1.355(9) ?
N3a C19a . . 1.485(9) ?
N3a C10a . . 1.334(7) ?
F5a N5a . . 2.761(10) ?
F5a C20a . . 1.300(12) ?
N4a N5a . . 1.381(11) ?
N4a C10a . . 1.324(10) ?
F6a C20a . . 1.300(12) ?
N5a C15a . . 1.297(9) ?
N2a C4a . . 1.484(10) ?
C6a N1a . . 1.362(8) ?
C6a C5a . . 1.510(11) ?
C11a C13a . . 1.395(9) ?
C11a C18a . . 1.381(14) ?
C12a N1a . . 1.459(11) ?
C12a C10a . . 1.480(10) ?
C12a H1c12a . . 0.96 ?
C12a H2c12a . . 0.96 ?
C15a C20a . . 1.501(7) ?
N1a C14a . . 1.457(8) ?
C16a C13a . . 1.359(9) ?
C16a C8a . . 1.396(13) ?
C16a H1c16a . . 0.96 ?
C4a C17a . . 1.545(10) ?
C4a C5a . . 1.526(11) ?
C4a H1c4a . . 0.96 ?
C17a C8a . . 1.502(9) ?
C17a H1c17a . . 0.96 ?
C17a H2c17a . . 0.96 ?
C19a C14a . . 1.497(13) ?
C19a H1c19a . . 0.96 ?
C19a H2c19a . . 0.96 ?
C19 H1c19 . . 0.96 ?
C19 H2c19 . . 0.96 ?
C9a C8a . . 1.393(9) ?
C9a C18a . . 1.387(11) ?
C5a H1c5a . . 0.96 ?
C5a H2c5a . . 0.96 ?
C18a H1c18a . . 0.96 ?
C14a H1c14a . . 0.96 ?
C14a H2c14a . . 0.96 ?
C1t1 C7t1 . . 1.494(13) ?
C1t1 O6t1 . . 1.30(2) ?
C1t1 O1t1 . . 1.235(17) ?
C2t2 C3t2 . . 1.488(14) ?
C2t2 C7t2 . . 1.516(10) ?
C2t2 O4t2 . . 1.448(13) ?
C2t2 H1c2t2 . . 0.96 ?
C3t1 C2t1 . . 1.488(13) ?
C3t1 O2t1 . . 1.299(12) ?
C3t1 O3t1 . . 1.255(17) ?
C3t2 O3t2 . . 1.256(16) ?
C3t2 O2t2 . . 1.299(11) ?
C7t1 C2t1 . . 1.516(9) ?
C7t1 O5t1 . . 1.435(14) ?
C7t1 H1c7t1 . . 0.96 ?
C2t1 O4t1 . . 1.448(14) ?
C2t1 H1c2t1 . . 0.96 ?
C7t2 C1t2 . . 1.494(13) ?
C7t2 O5t2 . . 1.435(16) ?
C7t2 H1c7t2 . . 0.96 ?
C1t2 O6t2 . . 1.299(19) ?
C1t2 O1t2 . . 1.235(18) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 N4 C10 . . . 106.5(7) ?
N5 F4 C20 . . . 64.7(5) ?
C14 N1 C12 . . . 113.5(6) ?
C14 N1 C6 . . . 126.8(7) ?
C12 N1 C6 . . . 119.2(6) ?
C15 N3 C10 . . . 104.4(5) ?
C15 N3 C19 . . . 132.1(7) ?
C10 N3 C19 . . . 123.4(6) ?
N4 N5 F4 . . . 158.2(6) ?
N4 N5 C15 . . . 106.3(6) ?
F4 N5 C15 . . . 58.8(4) ?
N3 C15 N5 . . . 111.5(6) ?
N3 C15 C20 . . . 125.7(6) ?
N5 C15 C20 . . . 122.7(6) ?
C9 C18 C11 . . . 117.9(11) ?
C9 C18 H1c18 . . . 121.07 ?
C11 C18 H1c18 . . . 121.07 ?
C4 C5 C6 . . . 114.1(5) ?
C4 C5 H1c5 . . . 109.47 ?
C4 C5 H2c5 . . . 109.47 ?
C6 C5 H1c5 . . . 109.47 ?
C6 C5 H2c5 . . . 109.47 ?
H1c5 C5 H2c5 . . . 104.37 ?
F1 C9 C18 . . . 117.5(8) ?
F1 C9 C8 . . . 118.6(8) ?
C18 C9 C8 . . . 123.8(7) ?
F2 C13 C11 . . . 118.6(7) ?
F2 C13 C16 . . . 119.8(8) ?
C11 C13 C16 . . . 121.6(7) ?
F3 C11 C18 . . . 120.6(9) ?
F3 C11 C13 . . . 120.0(8) ?
C18 C11 C13 . . . 119.4(9) ?
C4 C17 C8 . . . 110.2(6) ?
C4 C17 H1c17 . . . 109.47 ?
C4 C17 H2c17 . . . 109.47 ?
C8 C17 H1c17 . . . 109.47 ?
C8 C17 H2c17 . . . 109.47 ?
H1c17 C17 H2c17 . . . 108.7 ?
N4 C10 N3 . . . 110.8(6) ?
N4 C10 C12 . . . 125.8(7) ?
N3 C10 C12 . . . 123.3(6) ?
F4 C20 F5 . . . 103.8(8) ?
F4 C20 C15 . . . 111.8(7) ?
F4 C20 F6 . . . 101.5(7) ?
F5 C20 C15 . . . 115.2(6) ?
F5 C20 F6 . . . 110.7(8) ?
C15 C20 F6 . . . 112.6(5) ?
N1 C14 C19 . . . 109.8(8) ?
N1 C14 H1c14 . . . 109.47 ?
N1 C14 H2c14 . . . 109.47 ?
C19 C14 H1c14 . . . 109.47 ?
C19 C14 H2c14 . . . 109.47 ?
H1c14 C14 H2c14 . . . 109.14 ?
N1 C12 C10 . . . 109.5(5) ?
N1 C12 H1c12 . . . 109.47 ?
N1 C12 H2c12 . . . 109.47 ?
C10 C12 H1c12 . . . 109.47 ?
C10 C12 H2c12 . . . 109.47 ?
H1c12 C12 H2c12 . . . 109.47 ?
C13 C16 C8 . . . 120.9(9) ?
C13 C16 H1c16 . . . 119.54 ?
C8 C16 H1c16 . . . 119.54 ?
N2 C4 C5 . . . 111.1(6) ?
N2 C4 C17 . . . 112.2(6) ?
N2 C4 H1c4 . . . 107.62 ?
C5 C4 C17 . . . 112.8(6) ?
C5 C4 H1c4 . . . 106.93 ?
C17 C4 H1c4 . . . 105.76 ?
O8 C6 N1 . . . 120.8(8) ?
O8 C6 C5 . . . 121.2(7) ?
N1 C6 C5 . . . 117.8(6) ?
C9 C8 C17 . . . 122.9(6) ?
C9 C8 C16 . . . 116.3(7) ?
C17 C8 C16 . . . 120.6(7) ?
C15a N3a C19a . . . 132.1(5) ?
C15a N3a C10a . . . 104.5(6) ?
C19a N3a C10a . . . 123.4(6) ?
N5a F5a C20a . . . 62.9(4) ?
N5a N4a C10a . . . 106.5(5) ?
F5a N5a N4a . . . 162.2(6) ?
F5a N5a C15a . . . 58.9(4) ?
N4a N5a C15a . . . 106.3(7) ?
O8a C6a N1a . . . 120.8(7) ?
O8a C6a C5a . . . 121.2(6) ?
N1a C6a C5a . . . 117.8(5) ?
F3a C11a C13a . . . 120.0(8) ?
F3a C11a C18a . . . 120.6(8) ?
C13a C11a C18a . . . 119.4(7) ?
N1a C12a C10a . . . 109.5(5) ?
N1a C12a H1c12a . . . 109.47 ?
N1a C12a H2c12a . . . 109.47 ?
C10a C12a H1c12a . . . 109.47 ?
C10a C12a H2c12a . . . 109.47 ?
H1c12a C12a H2c12a . . . 109.48 ?
N3a C15a N5a . . . 111.5(5) ?
N3a C15a C20a . . . 125.7(6) ?
N5a C15a C20a . . . 122.7(7) ?
C6a N1a C12a . . . 119.2(5) ?
C6a N1a C14a . . . 126.8(7) ?
C12a N1a C14a . . . 113.5(6) ?
C13a C16a C8a . . . 120.9(7) ?
C13a C16a H1c16a . . . 119.55 ?
C8a C16a H1c16a . . . 119.55 ?
N2a C4a C17a . . . 112.2(6) ?
N2a C4a C5a . . . 111.1(8) ?
N2a C4a H1c4a . . . 107.62 ?
C17a C4a C5a . . . 112.8(7) ?
C17a C4a H1c4a . . . 105.77 ?
C5a C4a H1c4a . . . 106.93 ?
F2a C13a C11a . . . 118.5(6) ?
F2a C13a C16a . . . 119.8(7) ?
C11a C13a C16a . . . 121.6(8) ?
C4a C17a C8a . . . 110.2(6) ?
C4a C17a H1c17a . . . 109.47 ?
C4a C17a H2c17a . . . 109.47 ?
C8a C17a H1c17a . . . 109.47 ?
C8a C17a H2c17a . . . 109.47 ?
H1c17a C17a H2c17a . . . 108.7 ?
N3a C19a C14a . . . 108.4(6) ?
N3a C19a H1c19a . . . 109.47 ?
N3a C19a H2c19a . . . 109.47 ?
C14a C19a H1c19a . . . 109.47 ?
C14a C19a H2c19a . . . 109.47 ?
H1c19a C19a H2c19a . . . 110.54 ?
N3 C19 C14 . . . 108.4(7) ?
N3 C19 H1c19 . . . 109.47 ?
N3 C19 H2c19 . . . 109.47 ?
C14 C19 H1c19 . . . 109.47 ?
C14 C19 H2c19 . . . 109.47 ?
H1c19 C19 H2c19 . . . 110.54 ?
F1a C9a C8a . . . 118.6(7) ?
F1a C9a C18a . . . 117.5(8) ?
C8a C9a C18a . . . 123.8(9) ?
C16a C8a C17a . . . 120.6(6) ?
C16a C8a C9a . . . 116.3(6) ?
C17a C8a C9a . . . 122.9(7) ?
C6a C5a C4a . . . 114.1(6) ?
C6a C5a H1c5a . . . 109.47 ?
C6a C5a H2c5a . . . 109.47 ?
C4a C5a H1c5a . . . 109.47 ?
C4a C5a H2c5a . . . 109.47 ?
H1c5a C5a H2c5a . . . 104.37 ?
C11a C18a C9a . . . 117.9(10) ?
C11a C18a H1c18a . . . 121.07 ?
C9a C18a H1c18a . . . 121.07 ?
N1a C14a C19a . . . 109.8(7) ?
N1a C14a H1c14a . . . 109.47 ?
N1a C14a H2c14a . . . 109.47 ?
C19a C14a H1c14a . . . 109.47 ?
C19a C14a H2c14a . . . 109.47 ?
H1c14a C14a H2c14a . . . 109.13 ?
N3a C10a N4a . . . 110.8(6) ?
N3a C10a C12a . . . 123.3(6) ?
N4a C10a C12a . . . 125.8(6) ?
F4a C20a F5a . . . 103.8(7) ?
F4a C20a F6a . . . 101.5(8) ?
F4a C20a C15a . . . 111.8(6) ?
F5a C20a F6a . . . 110.7(8) ?
F5a C20a C15a . . . 115.2(6) ?
F6a C20a C15a . . . 112.6(6) ?
C7t1 C1t1 O6t1 . . . 114.6(10) ?
C7t1 C1t1 O1t1 . . . 120.4(10) ?
O6t1 C1t1 O1t1 . . . 125.0(12) ?
C3t2 C2t2 C7t2 . . . 112.4(6) ?
C3t2 C2t2 O4t2 . . . 107.8(8) ?
C3t2 C2t2 H1c2t2 . . . 109.12 ?
C7t2 C2t2 O4t2 . . . 110.8(7) ?
C7t2 C2t2 H1c2t2 . . . 105.94 ?
O4t2 C2t2 H1c2t2 . . . 110.79 ?
C2t1 C3t1 O2t1 . . . 116.6(9) ?
C2t1 C3t1 O3t1 . . . 121.9(7) ?
O2t1 C3t1 O3t1 . . . 121.4(10) ?
C2t2 C3t2 O3t2 . . . 121.9(8) ?
C2t2 C3t2 O2t2 . . . 116.6(9) ?
O3t2 C3t2 O2t2 . . . 121.4(11) ?
C1t1 C7t1 C2t1 . . . 111.0(7) ?
C1t1 C7t1 O5t1 . . . 110.7(8) ?
C1t1 C7t1 H1c7t1 . . . 107.91 ?
C2t1 C7t1 O5t1 . . . 110.4(6) ?
C2t1 C7t1 H1c7t1 . . . 108.21 ?
O5t1 C7t1 H1c7t1 . . . 108.58 ?
C3t1 C2t1 C7t1 . . . 112.4(7) ?
C3t1 C2t1 O4t1 . . . 107.7(7) ?
C3t1 C2t1 H1c2t1 . . . 109.12 ?
C7t1 C2t1 O4t1 . . . 110.8(8) ?
C7t1 C2t1 H1c2t1 . . . 105.94 ?
O4t1 C2t1 H1c2t1 . . . 110.79 ?
C2t2 C7t2 C1t2 . . . 111.0(6) ?
C2t2 C7t2 O5t2 . . . 110.4(8) ?
C2t2 C7t2 H1c7t2 . . . 108.21 ?
C1t2 C7t2 O5t2 . . . 110.7(8) ?
C1t2 C7t2 H1c7t2 . . . 107.91 ?
O5t2 C7t2 H1c7t2 . . . 108.58 ?
C7t2 C1t2 O6t2 . . . 114.6(9) ?
C7t2 C1t2 O1t2 . . . 120.4(10) ?
O6t2 C1t2 O1t2 . . . 125.0(12) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C5 H1c5 O6t2 . . . 0.96 2.31 3.242(15) 163.46 ?
C17 H1c17 F1 . . . 0.96 2.46 2.854(14) 104.20 ?
C17 H1c17 O8 . . . 0.96 2.41 3.028(11) 122.17 ?
C14 H1c14 Ow . . 1_766 0.96 2.48 3.384(17) 156.72 ?
C14 H2c14 N4 . . 1_455 0.96 2.50 3.375(12) 151.72 ?
C12 H1c12 O8 . . . 0.96 2.35 2.753(11) 104.75 ?
C4 H1c4 O3t2 . . 1_455 0.96 2.47 2.989(14) 113.98 ?
C12a H1c12a O8a . . . 0.96 2.34 2.746(10) 105.00 ?
C17a H2c17a F2a . . 1_455 0.96 2.36 3.283(14) 160.30 ?
C14a H1c14a C5a . . . 0.96 2.50 2.948(10) 108.82 ?
C14a H2c14a O1t2 . . 1_454 0.96 2.38 3.099(16) 130.91 ?


#=======================================================================

# 11. POWDER PROFILE

loop_
_pd_proc_point_id
_pd_proc_2theta_corrected
_pd_proc_intensity_net
_pd_calc_intensity_net
_pd_proc_ls_weight
1 3.9873 168436.00 167187.00 410.00
2 4.0004 168338.00 166672.00 410.00
3 4.0135 166604.00 166155.00 408.00
4 4.0267 167154.00 165635.00 409.00
5 4.0398 166389.00 165113.00 408.00
6 4.0529 165907.00 164591.00 407.00
7 4.0661 165539.00 164068.00 407.00
8 4.0792 164582.00 163545.00 406.00
9 4.0923 163283.00 163023.00 404.00
10 4.1055 162949.00 162502.00 404.00
11 4.1186 162131.00 161983.00 403.00
12 4.1317 161997.00 161466.00 402.00
13 4.1449 160323.00 160951.00 400.00
14 4.1580 159702.00 160440.00 400.00
15 4.1711 158638.00 159931.00 398.00
16 4.1842 158563.00 159427.00 398.00
17 4.1974 157903.00 158926.00 397.00
18 4.2105 157356.00 158430.00 397.00
19 4.2236 157302.00 157938.00 397.00
20 4.2368 155527.00 157451.00 394.00
21 4.2499 156052.00 156968.00 395.00
22 4.2630 155007.00 156492.00 394.00
23 4.2762 154374.00 156020.00 393.00
24 4.2893 154518.00 155554.00 393.00
25 4.3024 153526.00 155094.00 392.00
26 4.3155 153541.00 154640.00 392.00
27 4.3287 153493.00 154192.00 392.00
28 4.3418 153637.00 153750.00 392.00
29 4.3549 152771.00 153315.00 391.00
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1703 26.3350 155590.00 152657.00 394.00
1704 26.3482 153664.00 151088.00 392.00
1705 26.3613 153351.00 150722.00 392.00
1706 26.3744 152084.00 150792.00 390.00
1707 26.3876 153438.00 152033.00 392.00
1708 26.4007 159032.00 157458.00 399.00
1709 26.4138 171428.00 171319.00 414.00
1710 26.4269 198441.00 198335.00 445.00
1711 26.4401 243594.00 242072.00 494.00
1712 26.4532 306412.00 301263.00 554.00
1713 26.4663 375719.00 365887.00 613.00
1714 26.4795 425697.00 416143.00 652.00
1715 26.4926 436816.00 430677.00 661.00
1716 26.5057 416453.00 409482.00 645.00
1717 26.5189 390887.00 377224.00 625.00
1718 26.5320 369004.00 352726.00 607.00
1719 26.5451 350305.00 335358.00 592.00
1720 26.5582 321372.00 312273.00 567.00
1721 26.5714 280392.00 276000.00 530.00
1722 26.5845 235561.00 234349.00 485.00
1723 26.5976 198732.00 197915.00 446.00
1724 26.6108 172457.00 171323.00 415.00
1725 26.6239 153964.00 153753.00 392.00
1726 26.6370 142928.00 142168.00 378.00
1727 26.6502 134594.00 134053.00 367.00
1728 26.6633 128531.00 128179.00 359.00
1729 26.6764 124141.00 123990.00 352.00
1730 26.6895 120573.00 121019.00 347.00
1731 26.7027 118583.00 118878.00 344.00
1732 26.7158 116775.00 117332.00 342.00
1733 26.7289 115727.00 116144.00 340.00
1734 26.7421 114872.00 115189.00 339.00
1735 26.7552 114028.00 114397.00 338.00
1736 26.7683 113645.00 113722.00 337.00
1737 26.7815 113232.00 113185.00 336.00
1738 26.7946 112646.00 112789.00 336.00
1739 26.8077 112941.00 112584.00 336.00
1740 26.8208 113159.00 112653.00 336.00
1741 26.8340 114048.00 113101.00 338.00
1742 26.8471 115784.00 113876.00 340.00
1743 26.8602 117537.00 114814.00 343.00
1744 26.8734 118669.00 115529.00 344.00
1745 26.8865 118519.00 115494.00 344.00
1746 26.8996 116870.00 114744.00 342.00
1747 26.9128 116233.00 113706.00 341.00
1748 26.9259 115404.00 112849.00 340.00
1749 26.9390 114752.00 112221.00 339.00
1750 26.9522 113160.00 111542.00 336.00
1751 26.9653 112620.00 110661.00 336.00
1752 26.9784 110861.00 109653.00 333.00
1753 26.9915 109906.00 108730.00 332.00
1754 27.0047 108382.00 107997.00 329.00
1755 27.0178 108016.00 107455.00 329.00
1756 27.0309 107095.00 107048.00 327.00
1757 27.0441 107289.00 106739.00 328.00
1758 27.0572 107147.00 106478.00 327.00
1759 27.0703 106849.00 105766.00 327.00
1760 27.0835 106434.00 105570.00 326.00
1761 27.0966 106075.00 105353.00 326.00
1762 27.1097 105907.00 105172.00 325.00
1763 27.1228 105953.00 104992.00 326.00
1764 27.1360 105564.00 104829.00 325.00
1765 27.1491 105647.00 104413.00 325.00
1766 27.1622 105219.00 104256.00 324.00
1767 27.1754 104698.00 104284.00 324.00
1768 27.1885 104893.00 104157.00 324.00
1769 27.2016 104782.00 104042.00 324.00
1770 27.2148 104892.00 103919.00 324.00
1771 27.2279 104834.00 103822.00 324.00
1772 27.2410 103812.00 103817.00 322.00
1773 27.2541 103575.00 103751.00 322.00
1774 27.2673 103756.00 103709.00 322.00
1775 27.2804 103970.00 103702.00 322.00
1776 27.2935 104405.00 103760.00 323.00
1777 27.3067 104513.00 103942.00 323.00
1778 27.3198 104139.00 104371.00 323.00
1779 27.3329 105350.00 105222.00 325.00
1780 27.3461 106896.00 106709.00 327.00
1781 27.3592 108731.00 108933.00 330.00
1782 27.3723 110972.00 111673.00 333.00
1783 27.3855 111960.00 114231.00 335.00
1784 27.3986 113699.00 115667.00 337.00
1785 27.4117 112649.00 115111.00 336.00
1786 27.4248 112059.00 113420.00 335.00
1787 27.4380 110644.00 111851.00 333.00
1788 27.4511 109382.00 110864.00 331.00
1789 27.4642 109417.00 110106.00 331.00
1790 27.4774 107508.00 108943.00 328.00
1791 27.4905 106014.00 107301.00 326.00
1792 27.5036 105035.00 105628.00 324.00
1793 27.5168 103447.00 104299.00 322.00
1794 27.5299 103029.00 103412.00 321.00
1795 27.5430 102535.00 102911.00 320.00
1796 27.5561 101971.00 102694.00 319.00
1797 27.5693 102157.00 102685.00 320.00
1798 27.5824 102510.00 102790.00 320.00
1799 27.5955 103389.00 103019.00 322.00
1800 27.6087 104114.00 103395.00 323.00
1801 27.6218 104396.00 103983.00 323.00
1802 27.6349 105267.00 104943.00 324.00
1803 27.6481 106839.00 106626.00 327.00
1804 27.6612 110217.00 109628.00 332.00
1805 27.6743 115738.00 115072.00 340.00
1806 27.6874 125309.00 124302.00 354.00
1807 27.7006 139779.00 138215.00 374.00
1808 27.7137 161373.00 155961.00 402.00
1809 27.7268 181664.00 173773.00 426.00
1810 27.7400 194621.00 185075.00 441.00
1811 27.7531 193952.00 184557.00 440.00
1812 27.7662 187099.00 175076.00 433.00
1813 27.7794 177819.00 164952.00 422.00
1814 27.7925 171368.00 158684.00 414.00
1815 27.8056 165446.00 155129.00 407.00
1816 27.8188 158738.00 150445.00 398.00
1817 27.8319 148423.00 143134.00 385.00
1818 27.8450 139477.00 136123.00 373.00
1819 27.8581 135054.00 132617.00 367.00
1820 27.8713 133887.00 133387.00 366.00
1821 27.8844 135725.00 136710.00 368.00
1822 27.8975 137318.00 139149.00 371.00
1823 27.9107 135118.00 137621.00 368.00
1824 27.9238 130916.00 132718.00 362.00
1825 27.9369 126412.00 127717.00 356.00
1826 27.9501 124367.00 124532.00 353.00
1827 27.9632 122270.00 122715.00 350.00
1828 27.9763 119032.00 120508.00 345.00
1829 27.9894 116040.00 116886.00 341.00
1830 28.0026 112603.00 112664.00 336.00
1831 28.0157 109509.00 108830.00 331.00
1832 28.0288 106356.00 105765.00 326.00
1833 28.0420 104530.00 103603.00 323.00
1834 28.0551 102780.00 102414.00 321.00
1835 28.0682 102808.00 102132.00 321.00
1836 28.0814 102471.00 102675.00 320.00
1837 28.0945 101920.00 103897.00 319.00
1838 28.1076 102854.00 105622.00 321.00
1839 28.1207 103049.00 107504.00 321.00
1840 28.1339 104394.00 108901.00 323.00
1841 28.1470 104439.00 109296.00 323.00
1842 28.1601 105916.00 109225.00 325.00
1843 28.1733 108852.00 110002.00 330.00
1844 28.1864 113207.00 112347.00 336.00
1845 28.1995 118128.00 115779.00 344.00
1846 28.2127 121832.00 118719.00 349.00
1847 28.2258 122079.00 119261.00 349.00
1848 28.2389 121007.00 116842.00 348.00
1849 28.2521 116750.00 113046.00 342.00
1850 28.2652 114315.00 109853.00 338.00
1851 28.2783 112540.00 107905.00 335.00
1852 28.2914 111346.00 106743.00 334.00
1853 28.3046 108077.00 105020.00 329.00
1854 28.3177 104628.00 102581.00 323.00
1855 28.3308 101580.00 100033.00 319.00
1856 28.3440 99001.00 97798.70 315.00
1857 28.3571 97420.00 96520.30 312.00
1858 28.3702 96164.00 95702.90 310.00
1859 28.3834 95472.00 95365.30 309.00
1860 28.3965 95691.00 95449.60 309.00
1861 28.4096 96129.00 95832.20 310.00
1862 28.4227 96169.00 96703.30 310.00
1863 28.4359 97120.00 98049.40 312.00
1864 28.4490 97644.00 99709.40 312.00
1865 28.4621 98266.00 101185.00 313.00
1866 28.4753 98843.00 101778.00 314.00
1867 28.4884 99299.00 101139.00 315.00
1868 28.5015 98250.00 99818.70 313.00
1869 28.5147 97288.00 98744.90 312.00
1870 28.5278 96906.00 98109.50 311.00
1871 28.5409 96523.00 97652.00 311.00
1872 28.5540 95080.00 96944.00 308.00
1873 28.5672 94586.00 95862.60 308.00
1874 28.5803 93638.00 94764.50 306.00
1875 28.5934 93143.00 93871.60 305.00
1876 28.6066 92459.00 93264.90 304.00
1877 28.6197 92099.00 92911.60 303.00
1878 28.6328 92253.00 92753.40 304.00
1879 28.6460 92607.00 92722.80 304.00
1880 28.6591 91757.00 92783.10 303.00
1881 28.6722 92594.00 92948.30 304.00
1882 28.6853 92127.00 93174.30 304.00
1883 28.6985 92533.00 93518.60 304.00
1884 28.7116 92938.00 94033.80 305.00
1885 28.7247 94052.00 94814.90 307.00
1886 28.7379 94617.00 96009.50 308.00
1887 28.7510 97395.00 97816.50 312.00
1888 28.7641 99524.00 100500.00 315.00
1889 28.7773 103109.00 104435.00 321.00
1890 28.7904 108571.00 110184.00 330.00
1891 28.8035 116114.00 118688.00 341.00
1892 28.8167 128518.00 130908.00 358.00
1893 28.8298 146820.00 147385.00 383.00
1894 28.8429 165537.00 166354.00 407.00
1895 28.8560 178804.00 182566.00 423.00
1896 28.8692 184829.00 190437.00 430.00
1897 28.8823 182157.00 189849.00 427.00
1898 28.8954 177182.00 185621.00 421.00
1899 28.9086 173416.00 180331.00 416.00
1900 28.9217 168045.00 174152.00 410.00
1901 28.9348 161640.00 167158.00 402.00
1902 28.9480 154096.00 159095.00 393.00
1903 28.9611 144393.00 150848.00 380.00
1904 28.9742 134200.00 142913.00 366.00
1905 28.9873 125577.00 134136.00 354.00
1906 29.0005 117334.00 124425.00 343.00
1907 29.0136 111435.00 115570.00 334.00
1908 29.0267 106603.00 109043.00 327.00
1909 29.0399 102048.00 104935.00 319.00
1910 29.0530 99541.00 102376.00 316.00
1911 29.0661 97566.00 100228.00 312.00
1912 29.0793 96073.00 97927.70 310.00
1913 29.0924 93719.00 95733.90 306.00
1914 29.1055 92637.00 93960.10 304.00
1915 29.1186 91144.00 92709.70 302.00
1916 29.1318 90712.00 91944.50 301.00
1917 29.1449 90394.00 91564.00 301.00
1918 29.1580 90648.00 91525.00 301.00
1919 29.1712 90759.00 91848.80 301.00
1920 29.1843 92504.00 92673.10 304.00
1921 29.1974 94240.00 94189.30 307.00
1922 29.2106 97755.00 96570.50 313.00
1923 29.2237 101787.00 99786.10 319.00
1924 29.2368 106155.00 103439.00 326.00
1925 29.2500 109063.00 106815.00 330.00
1926 29.2631 111905.00 109474.00 335.00
1927 29.2762 114052.00 112229.00 338.00
1928 29.2893 117679.00 116578.00 343.00
1929 29.3025 123677.00 123147.00 352.00
1930 29.3156 130680.00 131385.00 361.00
1931 29.3287 140711.00 140300.00 375.00
1932 29.3419 150137.00 149068.00 387.00
1933 29.3550 157789.00 155960.00 397.00
1934 29.3681 158712.00 157723.00 398.00
1935 29.3813 153381.00 152673.00 392.00
1936 29.3944 146087.00 143647.00 382.00
1937 29.4075 139288.00 135164.00 373.00
1938 29.4206 133530.00 129350.00 365.00
1939 29.4338 128580.00 125157.00 359.00
1940 29.4469 122200.00 120138.00 350.00
1941 29.4600 114430.00 113143.00 338.00
1942 29.4732 106959.00 105418.00 327.00
1943 29.4863 99985.00 98930.00 316.00
1944 29.4994 94235.00 94207.00 307.00
1945 29.5126 91339.00 91079.20 302.00
1946 29.5257 89025.00 89251.10 298.00
1947 29.5388 87569.00 88075.60 296.00
1948 29.5519 86924.00 87379.50 295.00
1949 29.5651 86286.00 86836.60 294.00
1950 29.5782 85570.00 86358.40 293.00
1951 29.5913 85052.00 85974.80 292.00
1952 29.6045 84412.00 85703.30 291.00
1953 29.6176 84740.00 85520.20 291.00
1954 29.6307 85153.00 85444.10 292.00
1955 29.6439 84309.00 85460.00 290.00
1956 29.6570 84834.00 85621.60 291.00
1957 29.6701 84706.00 85893.70 291.00
1958 29.6833 84496.00 86256.60 291.00
1959 29.6964 85103.00 86577.50 292.00
1960 29.7095 84243.00 86752.40 290.00
1961 29.7226 84081.00 86755.40 290.00
1962 29.7358 84648.00 86594.70 291.00
1963 29.7489 83737.00 86321.70 289.00
1964 29.7620 83617.00 85976.00 289.00
1965 29.7752 83608.00 85667.50 289.00
1966 29.7883 83431.00 85405.50 289.00
1967 29.8014 83467.00 85188.50 289.00
1968 29.8146 83616.00 85004.70 289.00
1969 29.8277 83572.00 84904.30 289.00
1970 29.8408 83842.00 84963.70 290.00
1971 29.8539 84584.00 85299.00 291.00
1972 29.8671 85760.00 85925.40 293.00
1973 29.8802 87620.00 86814.50 296.00
1974 29.8933 89331.00 87778.90 299.00
1975 29.9065 90492.00 88524.60 301.00
1976 29.9196 90865.00 88737.90 301.00
1977 29.9327 89996.00 88484.40 300.00
1978 29.9459 90620.00 88371.90 301.00
1979 29.9590 91394.00 88916.80 302.00
1980 29.9721 93709.00 90415.00 306.00
1981 29.9852 96523.00 92958.50 311.00
1982 29.9984 100347.00 96462.10 317.00
1983 30.0115 104708.00 100312.00 324.00
1984 30.0246 106894.00 103363.00 327.00
1985 30.0378 107575.00 104138.00 328.00
1986 30.0509 106721.00 102374.00 327.00
1987 30.0640 105446.00 99901.30 325.00
1988 30.0772 104466.00 98599.80 323.00
1989 30.0903 104071.00 99095.20 323.00
1990 30.1034 105147.00 100814.00 324.00
1991 30.1166 107382.00 102499.00 328.00
1992 30.1297 107853.00 103171.00 328.00
1993 30.1428 107350.00 102433.00 328.00
1994 30.1559 104692.00 100323.00 324.00
1995 30.1691 102849.00 97807.10 321.00
1996 30.1822 100645.00 96154.50 317.00
1997 30.1953 101183.00 95806.20 318.00
1998 30.2085 102151.00 96236.10 320.00
1999 30.2216 102218.00 96263.00 320.00
2000 30.2347 100134.00 94995.00 316.00
2001 30.2479 97598.00 92858.70 312.00
2002 30.2610 95763.00 91034.90 309.00
2003 30.2741 94631.00 90351.00 308.00
2004 30.2872 94766.00 91088.70 308.00
2005 30.3004 96436.00 93048.50 311.00
2006 30.3135 99305.00 95657.20 315.00
2007 30.3266 101374.00 98084.90 318.00
2008 30.3398 102570.00 99169.80 320.00
2009 30.3529 101506.00 98101.40 319.00
2010 30.3660 97607.00 95557.00 312.00
2011 30.3792 96299.00 93222.40 310.00
2012 30.3923 94518.00 92000.70 307.00
2013 30.4054 93957.00 91744.40 307.00
2014 30.4185 94082.00 91622.90 307.00
2015 30.4317 92812.00 90873.40 305.00
2016 30.4448 91546.00 89463.10 303.00
2017 30.4579 89731.00 87834.50 300.00
2018 30.4711 87676.00 86343.80 296.00
2019 30.4842 86751.00 85387.10 295.00
2020 30.4973 86595.00 85268.20 294.00
2021 30.5105 87768.00 85998.30 296.00
2022 30.5236 90026.00 87259.80 300.00
2023 30.5367 91060.00 88465.60 302.00
2024 30.5498 91642.00 88935.90 303.00
2025 30.5630 90795.00 88487.30 301.00
2026 30.5761 89054.00 87771.30 298.00
2027 30.5892 88591.00 87679.40 298.00
2028 30.6024 87783.00 88700.40 296.00
2029 30.6155 89134.00 90686.20 299.00
2030 30.6286 89523.00 92846.70 299.00
2031 30.6418 88794.00 94046.60 298.00
2032 30.6549 88485.00 93431.90 297.00
2033 30.6680 86137.00 91281.20 293.00
2034 30.6812 83940.00 88855.50 290.00
2035 30.6943 82670.00 87155.40 288.00
2036 30.7074 81969.00 86307.20 286.00
2037 30.7205 81413.00 85806.90 285.00
2038 30.7337 81416.00 85008.90 285.00
2039 30.7468 79886.00 83698.10 283.00
2040 30.7599 79124.00 82265.70 281.00
2041 30.7731 78514.00 81180.50 280.00
2042 30.7862 78549.00 80581.90 280.00
2043 30.7993 78727.00 80431.60 281.00
2044 30.8125 79472.00 80543.30 282.00
2045 30.8256 79260.00 80659.70 282.00
2046 30.8387 79511.00 80577.90 282.00
2047 30.8518 79066.00 80439.00 281.00
2048 30.8650 79934.00 80516.90 283.00
2049 30.8781 80517.00 81108.00 284.00
2050 30.8912 81232.00 82444.80 285.00
2051 30.9044 84840.00 84665.70 291.00
2052 30.9175 88899.00 87713.90 298.00
2053 30.9306 93049.00 91195.40 305.00
2054 30.9438 96504.00 94112.90 311.00
2055 30.9569 97251.00 95043.20 312.00
2056 30.9700 95651.00 93542.70 309.00
2057 30.9831 92265.00 90915.00 304.00
2058 30.9963 90480.00 88779.00 301.00
2059 31.0094 89040.00 87714.30 298.00
2060 31.0225 88585.00 87288.40 298.00
2061 31.0357 87391.00 86537.40 296.00
2062 31.0488 84563.00 84916.70 291.00
2063 31.0619 82131.00 82832.70 287.00
2064 31.0751 79790.00 80905.70 282.00
2065 31.0882 78104.00 79539.30 279.00
2066 31.1013 77154.00 78833.40 278.00
2067 31.1145 77361.00 78789.60 278.00
2068 31.1276 77554.00 79403.20 278.00
2069 31.1407 79483.00 80692.30 282.00
2070 31.1538 82145.00 82564.80 287.00
2071 31.1670 84979.00 84766.00 292.00
2072 31.1801 88824.00 86810.60 298.00
2073 31.1932 91144.00 88210.50 302.00
2074 31.2064 92703.00 88644.00 304.00
2075 31.2195 92118.00 87928.10 304.00
2076 31.2326 90941.00 86467.80 302.00
2077 31.2458 89313.00 85060.70 299.00
2078 31.2589 88577.00 84042.90 298.00
2079 31.2720 88015.00 83248.10 297.00
2080 31.2851 87072.00 82407.60 295.00
2081 31.2983 85498.00 81193.10 292.00
2082 31.3114 82671.00 79636.10 288.00
2083 31.3245 80221.00 78145.40 283.00
2084 31.3377 78359.00 76946.90 280.00
2085 31.3508 76649.00 76095.70 277.00
2086 31.3639 75912.00 75573.00 276.00
2087 31.3771 75493.00 75208.50 275.00
2088 31.3902 74405.00 74966.10 273.00
2089 31.4033 74548.00 74792.70 273.00
2090 31.4164 74200.00 74684.60 272.00
2091 31.4296 73760.00 74642.50 272.00
2092 31.4427 73722.00 74672.90 272.00
2093 31.4558 73999.00 74801.60 272.00
2094 31.4690 74606.00 75040.30 273.00
2095 31.4821 75530.00 75391.50 275.00
2096 31.4952 76630.00 75831.30 277.00
2097 31.5084 78014.00 76280.30 279.00
2098 31.5215 78828.00 76579.80 281.00
2099 31.5346 78368.00 76579.20 280.00
2100 31.5478 78015.00 76358.50 279.00
2101 31.5609 77689.00 76173.60 279.00
2102 31.5740 77214.00 76207.00 278.00
2103 31.5871 77532.00 76660.50 278.00
2104 31.6003 77917.00 77582.50 279.00
2105 31.6134 78588.00 79037.40 280.00
2106 31.6265 79764.00 81066.00 282.00
2107 31.6397 81408.00 83517.30 285.00
2108 31.6528 83201.00 85785.80 288.00
2109 31.6659 83825.00 86759.60 290.00
2110 31.6791 83126.00 85909.50 288.00
2111 31.6922 81175.00 84036.90 285.00
2112 31.7053 80682.00 82396.10 284.00
2113 31.7184 79701.00 81575.60 282.00
2114 31.7316 79669.00 81422.00 282.00
2115 31.7447 79022.00 81357.10 281.00
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5519 76.4402 31631.00 31405.80 178.00
5520 76.4533 31891.00 31418.90 179.00
5521 76.4664 31776.00 31420.10 178.00
5522 76.4796 31411.00 31414.60 177.00
5523 76.4927 31658.00 31405.00 178.00
5524 76.5058 31525.00 31395.20 178.00
5525 76.5190 31606.00 31389.40 178.00
5526 76.5321 31416.00 31392.40 177.00
5527 76.5452 31697.00 31407.90 178.00
5528 76.5584 31353.00 31437.50 177.00
5529 76.5715 31519.00 31475.40 178.00
5530 76.5846 31644.00 31508.20 178.00
5531 76.5977 31723.00 31521.90 178.00
5532 76.6109 31697.00 31508.90 178.00
5533 76.6240 31366.00 31472.80 177.00
5534 76.6371 31724.00 31423.00 178.00
5535 76.6503 31617.00 31365.00 178.00
5536 76.6634 31355.00 31301.50 177.00
5537 76.6765 31700.00 31239.30 178.00
5538 76.6897 31390.00 31177.70 177.00
5539 76.7028 31034.00 31125.40 176.00
5540 76.7159 31231.00 31085.30 177.00
5541 76.7290 31063.00 31056.10 176.00
5542 76.7422 31038.00 31038.00 176.00
5543 76.7553 30940.00 31031.70 176.00
5544 76.7684 31126.00 31038.70 176.00
5545 76.7816 31092.00 31059.90 176.00
5546 76.7947 30807.00 31093.70 176.00
5547 76.8078 30770.00 31136.40 175.00
5548 76.8210 30965.00 31179.60 176.00
5549 76.8341 31013.00 31220.40 176.00
5550 76.8472 30958.00 31258.80 176.00
5551 76.8604 31508.00 31297.80 178.00
5552 76.8735 31274.00 31336.90 177.00
5553 76.8866 31614.00 31371.20 178.00
5554 76.8997 31367.00 31395.70 177.00
5555 76.9129 31342.00 31405.40 177.00
5556 76.9260 31422.00 31393.80 177.00
5557 76.9391 31222.00 31360.40 177.00
5558 76.9523 31048.00 31302.10 176.00
5559 76.9654 31533.00 31225.10 178.00
5560 76.9785 30767.00 31140.00 175.00
5561 76.9917 30653.00 31055.90 175.00
5562 77.0048 30884.00 30981.00 176.00
5563 77.0179 30643.00 30919.20 175.00
5564 77.0311 30886.00 30873.60 176.00
5565 77.0442 30516.00 30844.80 175.00
5566 77.0573 30552.00 30832.40 175.00
5567 77.0704 30695.00 30832.80 175.00
5568 77.0836 30592.00 30840.40 175.00
5569 77.0967 30568.00 30851.20 175.00
5570 77.1098 30471.00 30862.50 175.00
5571 77.1230 30593.00 30874.00 175.00
5572 77.1361 30759.00 30885.20 175.00
5573 77.1492 30713.00 30894.40 175.00
5574 77.1624 30895.00 30900.40 176.00
5575 77.1755 30436.00 30901.20 174.00
5576 77.1886 30633.00 30896.90 175.00
5577 77.2017 30802.00 30886.60 176.00
5578 77.2149 30572.00 30868.70 175.00
5579 77.2280 30714.00 30841.50 175.00
5580 77.2411 30477.00 30804.70 175.00
5581 77.2543 30736.00 30760.60 175.00
5582 77.2674 30566.00 30713.60 175.00
5583 77.2805 30919.00 30671.70 176.00
5584 77.2937 30808.00 30639.00 176.00
5585 77.3068 30390.00 30616.30 174.00
5586 77.3199 30823.00 30603.10 176.00
5587 77.3330 30325.00 30601.10 174.00
5588 77.3462 30484.00 30608.60 175.00
5589 77.3593 30727.00 30625.60 175.00
5590 77.3724 30443.00 30650.30 174.00
5591 77.3856 30968.00 30679.70 176.00
5592 77.3987 30503.00 30711.60 175.00
5593 77.4118 30708.00 30740.90 175.00
5594 77.4250 30851.00 30764.20 176.00
5595 77.4381 30667.00 30782.00 175.00
5596 77.4512 30343.00 30799.70 174.00
5597 77.4643 30476.00 30823.10 175.00
5598 77.4775 30690.00 30854.10 175.00
5599 77.4906 30750.00 30890.00 175.00
5600 77.5037 30467.00 30920.60 175.00
5601 77.5169 30791.00 30934.90 175.00
5602 77.5300 30455.00 30922.80 175.00
5603 77.5431 30579.00 30882.90 175.00
5604 77.5563 30660.00 30825.50 175.00
5605 77.5694 30573.00 30760.50 175.00
5606 77.5825 30902.00 30696.80 176.00
5607 77.5956 30833.00 30641.50 176.00
5608 77.6088 30864.00 30597.50 176.00
5609 77.6219 30686.00 30565.60 175.00
5610 77.6350 30553.00 30545.90 175.00
5611 77.6482 30645.00 30533.60 175.00
5612 77.6613 30825.00 30528.50 176.00
5613 77.6744 30828.00 30534.00 176.00
5614 77.6876 30527.00 30553.90 175.00
5615 77.7007 30662.00 30588.90 175.00
5616 77.7138 30540.00 30640.50 175.00
5617 77.7270 30966.00 30704.70 176.00
5618 77.7401 30490.00 30775.50 175.00
5619 77.7532 30806.00 30842.80 176.00
5620 77.7663 30752.00 30892.50 175.00
5621 77.7795 30883.00 30915.50 176.00
5622 77.7926 31149.00 30904.10 176.00
5623 77.8057 30403.00 30858.00 174.00
5624 77.8189 30455.00 30786.60 175.00
5625 77.8320 31060.00 30700.90 176.00
5626 77.8451 31014.00 30608.30 176.00
5627 77.8583 30753.00 30517.80 175.00
5628 77.8714 30562.00 30438.00 175.00
5629 77.8845 30880.00 30368.90 176.00
5630 77.8976 30666.00 30314.40 175.00
5631 77.9108 30485.00 30275.70 175.00
5632 77.9239 30194.00 30252.60 174.00
5633 77.9370 30212.00 30246.30 174.00
5634 77.9502 30317.00 30254.90 174.00
5635 77.9633 29974.00 30279.80 173.00
5636 77.9764 30502.00 30317.50 175.00
5637 77.9896 30466.00 30363.90 175.00
5638 78.0027 30409.00 30407.20 174.00
5639 78.0158 30577.00 30439.20 175.00
5640 78.0289 30838.00 30454.10 176.00
5641 78.0421 30649.00 30456.10 175.00
5642 78.0552 30741.00 30450.10 175.00
5643 78.0683 30871.00 30440.90 176.00
5644 78.0815 30887.00 30430.30 176.00
5645 78.0946 30554.00 30418.60 175.00
5646 78.1077 30562.00 30404.10 175.00
5647 78.1209 30813.00 30385.10 176.00
5648 78.1340 30903.00 30361.20 176.00
5649 78.1471 30642.00 30334.60 175.00
5650 78.1603 30681.00 30309.90 175.00
5651 78.1734 30420.00 30293.80 174.00
5652 78.1865 30375.00 30292.50 174.00
5653 78.1996 30631.00 30308.90 175.00
5654 78.2128 30424.00 30343.10 174.00
5655 78.2259 30402.00 30390.50 174.00
5656 78.2390 30757.00 30443.90 175.00
5657 78.2522 30453.00 30490.90 175.00
5658 78.2653 30726.00 30521.10 175.00
5659 78.2784 30469.00 30527.90 175.00
5660 78.2916 30651.00 30513.80 175.00
5661 78.3047 30646.00 30484.50 175.00
5662 78.3178 30652.00 30446.80 175.00
5663 78.3309 30723.00 30408.30 175.00
5664 78.3441 30344.00 30372.40 174.00
5665 78.3572 30704.00 30340.80 175.00
5666 78.3703 30364.00 30314.60 174.00
5667 78.3835 30284.00 30294.80 174.00
5668 78.3966 30124.00 30285.10 174.00
5669 78.4097 30540.00 30287.90 175.00
5670 78.4229 30301.00 30304.70 174.00
5671 78.4360 30453.00 30337.00 175.00
5672 78.4491 30494.00 30383.20 175.00
5673 78.4622 30669.00 30437.50 175.00
5674 78.4754 30383.00 30494.30 174.00
5675 78.4885 30542.00 30548.30 175.00
5676 78.5016 30918.00 30596.80 176.00
5677 78.5148 30551.00 30635.90 175.00
5678 78.5279 30967.00 30662.10 176.00
5679 78.5410 30607.00 30668.70 175.00
5680 78.5542 30585.00 30656.30 175.00
5681 78.5673 30677.00 30630.10 175.00
5682 78.5804 30938.00 30599.50 176.00
5683 78.5936 30961.00 30569.10 176.00
5684 78.6067 30491.00 30544.00 175.00
5685 78.6198 30900.00 30522.80 176.00
5686 78.6329 30696.00 30508.50 175.00
5687 78.6461 30337.00 30505.00 174.00
5688 78.6592 30555.00 30516.60 175.00
5689 78.6723 30376.00 30542.40 174.00
5690 78.6855 30369.00 30579.70 174.00
5691 78.6986 30341.00 30621.50 174.00
5692 78.7117 30763.00 30658.90 175.00
5693 78.7249 30384.00 30683.00 174.00
5694 78.7380 30591.00 30692.20 175.00
5695 78.7511 30586.00 30689.00 175.00
5696 78.7642 30178.00 30681.10 174.00
5697 78.7774 30436.00 30673.90 174.00
5698 78.7905 30497.00 30669.00 175.00
5699 78.8036 30401.00 30668.00 174.00
5700 78.8168 30562.00 30669.80 175.00
5701 78.8299 30331.00 30669.00 174.00
5702 78.8430 30353.00 30658.40 174.00
5703 78.8562 30711.00 30631.50 175.00
5704 78.8693 30360.00 30590.90 174.00
5705 78.8824 30422.00 30550.20 174.00
5706 78.8955 30110.00 30517.00 174.00
5707 78.9087 30042.00 30493.80 173.00
5708 78.9218 29865.00 30478.30 173.00
5709 78.9349 30254.00 30465.40 174.00
5710 78.9481 30042.00 30447.90 173.00
5711 78.9612 30266.00 30420.90 174.00
5712 78.9743 29964.00 30383.90 173.00
5713 78.9875 30169.00 30342.80 174.00
5714 79.0006 30239.00 30306.00 174.00
5715 79.0137 30434.00 30279.20 174.00
5716 79.0268 30313.00 30263.90 174.00
5717 79.0400 30106.00 30259.10 174.00
5718 79.0531 29954.00 30259.40 173.00
5719 79.0662 30313.00 30259.60 174.00
5720 79.0794 30295.00 30254.30 174.00
5721 79.0925 29942.00 30241.10 173.00
5722 79.1056 30039.00 30223.00 173.00
5723 79.1188 30091.00 30206.20 173.00
5724 79.1319 30177.00 30192.70 174.00
5725 79.1450 30037.00 30183.00 173.00
5726 79.1582 30136.00 30175.20 174.00
5727 79.1713 30160.00 30168.20 174.00
5728 79.1844 30274.00 30161.80 174.00
5729 79.1975 30433.00 30158.80 174.00
5730 79.2107 30258.00 30159.70 174.00
5731 79.2238 30261.00 30164.20 174.00
5732 79.2369 29917.00 30168.70 173.00
5733 79.2501 30138.00 30166.30 174.00
5734 79.2632 29984.00 30150.60 173.00
5735 79.2763 30198.00 30120.60 174.00
5736 79.2895 29567.00 30079.70 172.00
5737 79.3026 29587.00 30036.30 172.00
5738 79.3157 30022.00 29997.40 173.00
5739 79.3288 29901.00 29966.00 173.00
5740 79.3420 29873.00 29942.40 173.00
5741 79.3551 29889.00 29924.40 173.00
5742 79.3682 29770.00 29905.50 173.00
5743 79.3814 30100.00 29881.70 173.00
5744 79.3945 29894.00 29849.30 173.00
5745 79.4076 29960.00 29812.30 173.00
5746 79.4208 30118.00 29778.30 174.00
5747 79.4339 29801.00 29752.90 173.00
5748 79.4470 29650.00 29739.40 172.00
5749 79.4602 30006.00 29737.50 173.00
5750 79.4733 29771.00 29741.60 173.00
5751 79.4864 29739.00 29744.40 172.00
5752 79.4995 29840.00 29738.20 173.00
5753 79.5127 29863.00 29718.50 173.00
5754 79.5258 29414.00 29686.60 172.00
5755 79.5389 29848.00 29647.50 173.00
5756 79.5521 29872.00 29604.50 173.00
5757 79.5652 30042.00 29562.40 173.00
5758 79.5783 29533.00 29523.60 172.00
5759 79.5915 29678.00 29485.10 172.00
5760 79.6046 29715.00 29447.60 172.00
5761 79.6177 29332.00 29413.90 171.00
5762 79.6308 29404.00 29383.30 171.00
5763 79.6440 29294.00 29361.50 171.00
5764 79.6571 29582.00 29351.20 172.00
5765 79.6702 29463.00 29351.20 172.00
5766 79.6834 29057.00 29362.10 170.00
5767 79.6965 29609.00 29372.70 172.00
5768 79.7096 29586.00 29382.60 172.00
5769 79.7228 29559.00 29388.50 172.00
5770 79.7359 29713.00 29392.50 172.00
5771 79.7490 29442.00 29393.50 172.00
5772 79.7621 29662.00 29391.80 172.00
5773 79.7753 29836.00 29385.80 173.00
5774 79.7884 29509.00 29377.50 172.00
5775 79.8015 29362.00 29372.00 171.00
5776 79.8147 29680.00 29368.40 172.00
5777 79.8278 29623.00 29374.10 172.00
5778 79.8409 29742.00 29392.20 172.00
5779 79.8541 29247.00 29425.00 171.00
5780 79.8672 29504.00 29473.20 172.00
5781 79.8803 29444.00 29536.40 172.00
5782 79.8934 29467.00 29610.10 172.00
5783 79.9066 29576.00 29689.70 172.00
5784 79.9197 29668.00 29770.80 172.00
5785 79.9328 29566.00 29851.30 172.00
5786 79.9460 29753.00 29930.00 172.00
5787 79.9591 29672.00 30010.60 172.00
5788 79.9722 29468.00 30092.40 172.00

loop_
_publcif_info_exptl_table_extra_item
?

loop_
_publcif_info_exptl_table_header_item
?

# start Validation Reply Form
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O5T1   ..  Ow      ..       2.30 Ang.  
RESPONSE: These short contacts are H-bonds. Hydrogen atoms were not located at
 these mentioned atoms and, for that reason, these hydrogen bonds are not incl
uded in the list of bonds.
;
# end Validation Reply Form

_exptl_crystal_colour            white
_exptl_crystal_description       needle
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1439804'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'Sitagliptin L-tartrate tetrahydrate'
_chemical_name_common            tetrahydrate
_chemical_formula_moiety         'C20H21F6N5O7 \\times 4 H2O'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C20 H20 F6 N5 O4.227 O7'
_chemical_formula_weight         624
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z

_cell_length_a                   45.2368(4)
_cell_length_b                   8.2403(4)
_cell_length_c                   7.1817(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.326(4)
_cell_angle_gamma                90
_cell_volume                     2665.5(7)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    8241
_cell_measurement_theta_min      3.9
_cell_measurement_theta_max      62.1
_cell_measurement_temperature    119.98(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1275

_exptl_absorpt_coefficient_mu    1.36
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.044
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            white
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.942
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      120
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1873
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            19028
_diffrn_reflns_theta_min         3.93
_diffrn_reflns_theta_max         62.41
_diffrn_reflns_theta_full        62.41
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
The refinement was carried out against all reflections.  The conventional
R-factor is always based on F. The goodness of fit as well as the weighted
R-factor are based on F and F² for refinement carried out on F and F²,
respectively. The threshold expression is used only for calculating
R-factors etc. and it is not relevant to the choice of reflections for
refinement.

The program used for refinement, Jana2006, uses the weighting scheme
based on the experimental expectations, see _refine_ls_weighting_details,
that does not force S to be one. Therefore the values of S are usually larger
than the ones from the SHELX program.

;

_reflns_number_total             4175
_reflns_number_gt                3773
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_gt          0.1678
_refine_ls_R_factor_all          0.0716
_refine_ls_wR_factor_ref         0.1707
_refine_ls_goodness_of_fit_ref   2.42
_refine_ls_goodness_of_fit_gt    2.51
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         4175
_refine_ls_number_parameters     430
_refine_ls_number_restraints     8
_refine_ls_number_constraints    66
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0428
_refine_ls_shift/su_mean         0.0041
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;  1906 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0727 0.0534 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
;
Superflip, version February 2014
;
_computing_structure_refinement  Jana2006
_computing_molecular_graphics    Diamond
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
O2 . H1o2 . 0.86 0.001
N2 . H1n2 . 0.86 0.001
N2 . H2n2 . 0.86 0.001
O7 . H1o7 . 0.9 0.001
O7 . H2o7 . 0.9 0.001

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
C20 . F4 . 1 0.001
C20 . F5 . 1 0.001
C20 . F6 . 1 0.001
C15 . C20a . 2 0.001
C15 . C20b . 2 0.001

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.76190(7) 0.9808(4) 1.1452(4) Uani 0.0325(11) 4 1 d . . .
O2 O 0.72404(7) 0.8134(4) 0.4675(4) Uani 0.0309(10) 4 1 d . . .
O3 O 0.70719(8) 1.0660(5) 0.4397(5) Uani 0.0397(12) 4 1 d . . .
F1 F 0.90262(7) 0.9881(4) 0.5762(4) Uani 0.0488(11) 4 1 d . . .
O4 O 0.71198(7) 1.1200(4) 0.7981(4) Uani 0.0318(11) 4 1 d . . .
O5 O 0.76959(7) 0.9627(4) 0.7859(4) Uani 0.0299(10) 4 1 d . . .
O6 O 0.72316(7) 0.8093(4) 1.1220(4) Uani 0.0281(10) 4 1 d . . .
O7 O 0.81599(8) 0.6689(5) 0.8959(5) Uani 0.0349(11) 4 1 d . . .
F2 F 0.89974(8) 0.7500(5) -0.1291(4) Uani 0.0580(13) 4 1 d . . .
O8 O 0.83134(7) 1.0019(4) 0.7834(5) Uani 0.0356(11) 4 1 d . . .
C1 C 0.74384(10) 0.8951(6) 1.0537(6) Uani 0.0256(14) 4 1 d . . .
N1 N 0.85095(10) 1.2535(5) 0.7666(6) Uani 0.0376(14) 4 1 d . . .
F3 F 0.94547(8) 0.9398(6) 0.0091(6) Uani 0.0770(16) 4 1 d . . .
N2 N 0.79815(8) 0.8898(6) 0.4579(6) Uani 0.0318(13) 4 1 d . . .
C2 C 0.71602(10) 0.9541(6) 0.7464(6) Uani 0.0259(14) 4 1 d . . .
C3 C 0.71577(10) 0.9476(6) 0.5356(6) Uani 0.0284(14) 4 1 d . . .
N3 N 0.90159(9) 1.3662(6) 0.9568(7) Uani 0.0417(15) 4 1 d . . .
C4 C 0.82753(10) 0.9367(6) 0.3987(7) Uani 0.0291(15) 4 1 d . . .
C5 C 0.83707(11) 1.1034(6) 0.4753(7) Uani 0.0316(15) 4 1 d . . .
C6 C 0.84020(10) 1.1129(6) 0.6871(7) Uani 0.0301(15) 4 1 d . . .
C7 C 0.74422(10) 0.8836(6) 0.8440(6) Uani 0.0261(14) 4 1 d . . .
C8 C 0.87747(10) 0.8318(6) 0.3357(7) Uani 0.0339(16) 4 1 d . . .
C9 C 0.90191(11) 0.9260(7) 0.4025(7) Uani 0.0382(17) 4 1 d . . .
C10 C 0.87897(11) 1.3259(7) 1.0542(7) Uani 0.0376(17) 4 1 d . . .
N4 N 0.88685(10) 1.3350(6) 1.2367(6) Uani 0.0442(16) 4 1 d . . .
C11 C 0.92398(13) 0.9065(8) 0.1167(9) Uani 0.055(2) 4 1 d . . .
C12 C 0.84935(12) 1.2786(7) 0.9669(7) Uani 0.0394(18) 4 1 d . . .
C13 C 0.90004(12) 0.8102(8) 0.0476(8) Uani 0.0467(19) 4 1 d . . .
C14 C 0.86712(12) 1.3803(7) 0.6787(7) Uani 0.0446(18) 4 1 d . . .
N5 N 0.91647(11) 1.3791(7) 1.2562(8) Uani 0.0560(19) 4 1 d . . .
C15 C 0.92421(13) 1.4000(8) 1.0881(10) Uani 0.054(2) 4 1 d . . .
C16 C 0.87760(11) 0.7731(6) 0.1541(7) Uani 0.0345(16) 4 1 d . . .
C17 C 0.85131(10) 0.8043(6) 0.4455(7) Uani 0.0325(15) 4 1 d . . .
C18 C 0.92491(12) 0.9665(8) 0.2960(9) Uani 0.052(2) 4 1 d . . .
C19 C 0.89934(13) 1.3722(7) 0.7492(8) Uani 0.050(2) 4 1 d . . .
Ox1 O 0.9909(4) 0.920(3) 0.632(3) Uani 0.640(12) 4 3.22(3) d . . .
H1c16 H 0.861593 0.705209 0.103101 Uiso 0.0414 4 1 d . . .
H1c18 H 0.940996 1.034232 0.345948 Uiso 0.0624 4 1 d . . .
H1c4 H 0.825522 0.945599 0.264848 Uiso 0.0349 4 1 d . . .
H1c5 H 0.823128 1.183796 0.425719 Uiso 0.038 4 1 d . . .
H2c5 H 0.855501 1.133665 0.428657 Uiso 0.038 4 1 d . . .
H1c17 H 0.85767 0.80747 0.576778 Uiso 0.0391 4 1 d . . .
H2c17 H 0.842916 0.699483 0.415593 Uiso 0.0391 4 1 d . . .
H1c12 H 0.843185 1.179869 1.022673 Uiso 0.0473 4 1 d . . .
H2c12 H 0.835352 1.363332 0.985461 Uiso 0.0473 4 1 d . . .
H1c14 H 0.859259 1.484373 0.708497 Uiso 0.0535 4 1 d . . .
H2c14 H 0.865042 1.365327 0.545544 Uiso 0.0535 4 1 d . . .
H1c19 H 0.907989 1.275874 0.702217 Uiso 0.0594 4 1 d . . .
H2c19 H 0.909335 1.467175 0.709706 Uiso 0.0594 4 1 d . . .
H1c2 H 0.700198 0.888383 0.785491 Uiso 0.031 4 1 d . . .
H1c7 H 0.745201 0.771244 0.81001 Uiso 0.0313 4 1 d . . .
H1n2 H 0.7838(8) 0.932(6) 0.387(6) Uiso 0.0382 4 1 d . . .
H2n2 H 0.7954(11) 0.909(7) 0.573(2) Uiso 0.0382 4 1 d . . .
H1o2 H 0.7223(11) 0.805(7) 0.3476(8) Uiso 0.0371 4 1 d . . .
H1o7 H 0.8352(3) 0.681(8) 0.877(8) Uiso 0.0419 4 1 d . . .
H2o7 H 0.8056(10) 0.615(6) 0.803(5) Uiso 0.0419 4 1 d . . .
C20a C 0.95572(17) 1.4493(10) 1.0706(16) Uani 0.066(4) 4 0.554(11) d . . .
F4a F 0.9576(4) 1.5782(15) 0.967(3) Uani 0.111(3) 4 0.554(11) d . . .
F5a F 0.9678(3) 1.3325(16) 0.981(3) Uani 0.100(4) 4 0.554(11) d . . .
F6a F 0.9726(3) 1.473(2) 1.2255(19) Uani 0.114(5) 4 0.554(11) d . . .
C20b C 0.95374(17) 1.4346(14) 1.0178(16) Uani 0.066(4) 4 0.446(11) d . . .
F4b F 0.9568(7) 1.591(3) 0.998(3) Uani 0.111(3) 4 0.446(11) d . . .
F5b F 0.9599(6) 1.371(3) 0.860(3) Uani 0.100(5) 4 0.446(11) d . . .
F6b F 0.9743(5) 1.386(4) 1.145(3) Uani 0.114(5) 4 0.446(11) d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
Ox1 O 0.0009(4) 0.001(3) 0.0033(18) 0.05(4) -0.144(18) -0.017(14) -1.4(5)
-4.0(3) 1.2(2) 1.47(19)

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
Ox1 O 0.00040(11) 0.0015(6) -0.0002(3) 0.004(4) -0.009(3) 0.004(2) 0.01(4)
-0.27(3) 0.208(17) -0.02(2) -8.4(5) -2.6(3) 4.5(4) -2.6(2) 0.4(2)

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
Ox1 O 0.00009(2) 0.0010(2) -0.00014(11) 0.0057(15) -0.0015(7) 0.0006(5)
0.031(14) -0.036(8) 0.025(5) 0.006(4) 0.0(2) -0.84(9) 0.61(6) -0.27(5) -0.05(6)
-20(4) -14.0(14) 10.0(11) -8.1(9) 3.9(8) 6.4(10)

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . . 1.224(5) ?
O2 C3 . . 1.279(6) ?
O2 H1o2 . . 0.860(8) ?
O3 C3 . . 1.236(6) ?
F1 C9 . . 1.346(6) ?
O4 C2 . . 1.433(6) ?
O5 C7 . . 1.416(6) ?
O6 C1 . . 1.304(6) ?
O7 H1o7 . . 0.90(2) ?
O7 H2o7 . . 0.90(4) ?
F2 C13 . . 1.361(7) ?
O8 C6 . . 1.236(6) ?
C1 C7 . . 1.511(6) ?
N1 C6 . . 1.361(7) ?
N1 C12 . . 1.462(6) ?
N1 C14 . . 1.453(7) ?
F3 C11 . . 1.325(8) ?
N2 C4 . . 1.484(6) ?
N2 H1n2 . . 0.86(4) ?
N2 H2n2 . . 0.86(2) ?
C2 C3 . . 1.514(6) ?
C2 C7 . . 1.513(6) ?
C2 H1c2 . . 0.96 ?
N3 C10 . . 1.335(7) ?
N3 C15 . . 1.354(8) ?
N3 C19 . . 1.485(8) ?
N3 F5b . . 2.79(3) ?
C4 C5 . . 1.527(7) ?
C4 C17 . . 1.547(7) ?
C4 H1c4 . . 0.96 ?
C5 C6 . . 1.516(7) ?
C5 H1c5 . . 0.96 ?
C5 H2c5 . . 0.96 ?
C7 H1c7 . . 0.96 ?
C8 C9 . . 1.399(7) ?
C8 C16 . . 1.391(7) ?
C8 C17 . . 1.499(7) ?
C9 C18 . . 1.388(8) ?
C10 N4 . . 1.328(7) ?
C10 C12 . . 1.478(7) ?
N4 N5 . . 1.383(7) ?
C11 C13 . . 1.396(8) ?
C11 C18 . . 1.376(9) ?
C12 H1c12 . . 0.96 ?
C12 H2c12 . . 0.96 ?
C13 C16 . . 1.362(8) ?
C14 C19 . . 1.499(8) ?
C14 H1c14 . . 0.96 ?
C14 H2c14 . . 0.96 ?
N5 C15 . . 1.299(9) ?
N5 F6a . . 2.681(15) ?
N5 F6b . . 2.81(2) ?
C15 C20a . . 1.499(10) ?
C15 C20b . . 1.499(11) ?
C16 H1c16 . . 0.96 ?
C17 H1c17 . . 0.96 ?
C17 H2c17 . . 0.96 ?
C18 H1c18 . . 0.96 ?
C19 H1c19 . . 0.96 ?
C19 H2c19 . . 0.96 ?
C20a F4a . . 1.304(18) ?
C20a F5a . . 1.304(18) ?
C20a F6a . . 1.304(17) ?
C20a C20b . . 0.400(16) ?
C20a F4b . . 1.28(2) ?
C20a F6b . . 1.09(3) ?
F4a C20b . . 1.255(18) ?
F4a F4b . . 0.25(3) ?
F5a C20b . . 1.100(18) ?
F5a F5b . . 0.97(3) ?
F5a F6b . . 1.26(3) ?
F6a F6b . . 0.93(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 O2 H1o2 . . . 117(4) ?
H1o7 O7 H2o7 . . . 113(5) ?
O1 C1 O6 . . . 125.3(4) ?
O1 C1 C7 . . . 120.2(4) ?
O6 C1 C7 . . . 114.6(4) ?
C6 N1 C12 . . . 119.0(4) ?
C6 N1 C14 . . . 127.2(4) ?
C12 N1 C14 . . . 113.5(4) ?
C4 N2 H1n2 . . . 112(3) ?
C4 N2 H2n2 . . . 116(3) ?
H1n2 N2 H2n2 . . . 109(4) ?
O4 C2 C3 . . . 107.7(4) ?
O4 C2 C7 . . . 111.6(4) ?
O4 C2 H1c2 . . . 110.22 ?
C3 C2 C7 . . . 112.2(4) ?
C3 C2 H1c2 . . . 109.62 ?
C7 C2 H1c2 . . . 105.52 ?
O2 C3 O3 . . . 123.9(4) ?
O2 C3 C2 . . . 116.0(4) ?
O3 C3 C2 . . . 120.1(4) ?
C10 N3 C15 . . . 104.6(5) ?
C10 N3 C19 . . . 123.4(4) ?
C10 N3 F5b . . . 157.4(6) ?
C15 N3 C19 . . . 132.0(5) ?
C15 N3 F5b . . . 60.0(6) ?
C19 N3 F5b . . . 74.2(6) ?
N2 C4 C5 . . . 111.2(4) ?
N2 C4 C17 . . . 112.2(4) ?
N2 C4 H1c4 . . . 107.61 ?
C5 C4 C17 . . . 112.9(4) ?
C5 C4 H1c4 . . . 106.82 ?
C17 C4 H1c4 . . . 105.72 ?
C4 C5 C6 . . . 113.9(4) ?
C4 C5 H1c5 . . . 109.47 ?
C4 C5 H2c5 . . . 109.47 ?
C6 C5 H1c5 . . . 109.47 ?
C6 C5 H2c5 . . . 109.47 ?
H1c5 C5 H2c5 . . . 104.67 ?
O8 C6 N1 . . . 121.1(4) ?
O8 C6 C5 . . . 121.2(4) ?
N1 C6 C5 . . . 117.5(4) ?
O5 C7 C1 . . . 110.5(3) ?
O5 C7 C2 . . . 111.0(4) ?
O5 C7 H1c7 . . . 108.11 ?
C1 C7 C2 . . . 110.5(4) ?
C1 C7 H1c7 . . . 108.61 ?
C2 C7 H1c7 . . . 108.01 ?
C9 C8 C16 . . . 116.3(5) ?
C9 C8 C17 . . . 122.7(5) ?
C16 C8 C17 . . . 120.8(4) ?
F1 C9 C8 . . . 118.6(5) ?
F1 C9 C18 . . . 117.7(5) ?
C8 C9 C18 . . . 123.6(5) ?
N3 C10 N4 . . . 110.8(4) ?
N3 C10 C12 . . . 123.5(5) ?
N4 C10 C12 . . . 125.7(5) ?
C10 N4 N5 . . . 106.5(5) ?
F3 C11 C13 . . . 119.8(6) ?
F3 C11 C18 . . . 120.7(5) ?
C13 C11 C18 . . . 119.5(6) ?
N1 C12 C10 . . . 109.2(4) ?
N1 C12 H1c12 . . . 109.47 ?
N1 C12 H2c12 . . . 109.47 ?
C10 C12 H1c12 . . . 109.47 ?
C10 C12 H2c12 . . . 109.47 ?
H1c12 C12 H2c12 . . . 109.71 ?
F2 C13 C11 . . . 118.6(5) ?
F2 C13 C16 . . . 119.9(5) ?
C11 C13 C16 . . . 121.5(5) ?
N1 C14 C19 . . . 109.5(5) ?
N1 C14 H1c14 . . . 109.47 ?
N1 C14 H2c14 . . . 109.47 ?
C19 C14 H1c14 . . . 109.47 ?
C19 C14 H2c14 . . . 109.47 ?
H1c14 C14 H2c14 . . . 109.45 ?
N4 N5 C15 . . . 106.4(5) ?
N4 N5 F6a . . . 169.4(5) ?
N4 N5 F6b . . . 153.7(6) ?
C15 N5 F6a . . . 63.1(4) ?
C15 N5 F6b . . . 52.7(5) ?
F6a N5 F6b . . . 19.2(7) ?
N3 C15 N5 . . . 111.6(5) ?
N3 C15 C20a . . . 131.3(7) ?
N3 C15 C20b . . . 116.3(7) ?
N5 C15 C20a . . . 117.0(7) ?
N5 C15 C20b . . . 131.6(7) ?
C20a C15 C20b . . . 15.3(6) ?
C8 C16 C13 . . . 121.1(5) ?
C8 C16 H1c16 . . . 119.46 ?
C13 C16 H1c16 . . . 119.46 ?
C4 C17 C8 . . . 110.2(4) ?
C4 C17 H1c17 . . . 109.47 ?
C4 C17 H2c17 . . . 109.47 ?
C8 C17 H1c17 . . . 109.47 ?
C8 C17 H2c17 . . . 109.47 ?
H1c17 C17 H2c17 . . . 108.69 ?
C9 C18 C11 . . . 118.1(5) ?
C9 C18 H1c18 . . . 120.97 ?
C11 C18 H1c18 . . . 120.97 ?
N3 C19 C14 . . . 108.3(5) ?
N3 C19 H1c19 . . . 109.47 ?
N3 C19 H2c19 . . . 109.47 ?
C14 C19 H1c19 . . . 109.47 ?
C14 C19 H2c19 . . . 109.47 ?
H1c19 C19 H2c19 . . . 110.57 ?
C15 C20a F4a . . . 112.5(10) ?
C15 C20a F5a . . . 106.6(8) ?
C15 C20a F6a . . . 117.0(11) ?
C15 C20a C20b . . . 82.3(16) ?
C15 C20a F4b . . . 110.7(15) ?
C15 C20a F6b . . . 122.0(16) ?
F4a C20a F5a . . . 105.6(13) ?
F4a C20a F6a . . . 107.5(12) ?
F4a C20a C20b . . . 74(2) ?
F4a C20a F4b . . . 11.1(13) ?
F4a C20a F6b . . . 125.4(17) ?
F5a C20a F6a . . . 106.9(11) ?
F5a C20a C20b . . . 51.5(19) ?
F5a C20a F4b . . . 116.1(16) ?
F5a C20a F6b . . . 63.1(15) ?
F6a C20a C20b . . . 156(2) ?
F6a C20a F4b . . . 99.9(15) ?
F6a C20a F6b . . . 44.4(16) ?
C20b C20a F4b . . . 84(2) ?
C20b C20a F6b . . . 115(2) ?
F4b C20a F6b . . . 125(2) ?
C20a F4a C20b . . . 17.9(7) ?
C20a F4a F4b . . . 79(6) ?
C20b F4a F4b . . . 96(6) ?
C20a F5a C20b . . . 16.5(7) ?
C20a F5a F5b . . . 93.7(19) ?
C20a F5a F6b . . . 50.0(14) ?
C20b F5a F5b . . . 77.9(19) ?
C20b F5a F6b . . . 66.5(16) ?
F5b F5a F6b . . . 139(2) ?
N5 F6a C20a . . . 62.9(7) ?
N5 F6a F6b . . . 88.2(18) ?
C20a F6a F6b . . . 55.2(16) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C16 H1c16 O7 . . 1_554 0.96 2.45 3.314(6) 150.04 ?
C7 H1c7 O1 . . 4_647 0.96 2.44 3.333(6) 154.57 ?
N2 H1n2 O1 . . 1_554 0.86(4) 1.96(4) 2.759(5) 154(4) ?
N2 H2n2 O5 . . . 0.86(2) 2.06(4) 2.854(5) 154(4) ?
N2 H2n2 O8 . . . 0.86(2) 2.25(4) 2.815(5) 123(4) ?
O2 H1o2 O6 . . 1_554 0.860(8) 1.625(9) 2.478(4) 171(5) ?
O7 H2o7 O3 . . 4_646 0.90(4) 1.83(4) 2.676(5) 156(4) ?


# start Validation Reply Form
_vrf_PLAT075_I                   
;
PROBLEM: Occupancy 3.220 greater than 1.0 for ...... OX1
RESPONSE: The atomic position Ox1 has been used as a reference point 
for calculation of anharmonic ADP
tensors describing a cloud of electron density, where undeterminable 
lattice water molecules are located
;
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact Ox1 .. Ox1 .. 2.14 Ang.
RESPONSE: See before
;
_vrf_PLAT927_I                   
;
PROBLEM: Reported and Calculated wR2 Differ by ......... -0.0805 Check
RESPONSE: Platon cannot work with anharmonic ADP tensors used for Ox1
;
_vrf_PLAT934_I                   
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 21 Check
RESPONSE: This is expected for strongly disordered compounds with
undeterminable lattice water molecules
;
# end Validation Reply Form

