# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_PrPr
_database_code_depnum_ccdc_archive 'CCDC 1536164'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2015.9-0'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H15 N3'
_chemical_formula_weight         345.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1405(3)
_cell_length_b                   15.6868(6)
_cell_length_c                   16.3204(6)
_cell_angle_alpha                74.238(2)
_cell_angle_beta                 86.018(2)
_cell_angle_gamma                83.354(2)
_cell_volume                     1746.13(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      28.15

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            31478
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.300
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8539
_reflns_number_gt                5830
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER AXS SMART 3'
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+0.6118P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.0089(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8539
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1556
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.33048(19) 0.39961(9) 0.51905(9) 0.0515(3) Uani 1 1 d . . . . .
N002 N 0.7019(2) 0.71117(9) 0.91151(9) 0.0522(3) Uani 1 1 d . . . . .
N003 N 0.4042(2) 0.33190(9) 0.48605(10) 0.0560(4) Uani 1 1 d . . . . .
H003 H 0.4210 0.3417 0.4317 0.067 Uiso 1 1 calc R U . . .
N004 N 0.8225(2) 0.76046(10) 0.85497(10) 0.0577(4) Uani 1 1 d . . . . .
H004 H 0.7879 0.8157 0.8322 0.069 Uiso 1 1 calc R U . . .
C005 C 0.1604(2) 0.63290(10) 0.42902(10) 0.0417(3) Uani 1 1 d . . . . .
C006 C 0.9960(2) 0.72558(11) 0.83316(10) 0.0476(4) Uani 1 1 d . . . . .
C007 C 0.4524(2) 0.24876(10) 0.53690(11) 0.0467(4) Uani 1 1 d . . . . .
C008 C 0.2067(2) 0.55197(10) 0.49003(10) 0.0455(3) Uani 1 1 d . . . . .
C009 C 0.0849(2) 0.70890(10) 0.45621(10) 0.0419(3) Uani 1 1 d . . . . .
C00A C 0.3986(2) 0.71180(10) 0.98295(10) 0.0463(4) Uani 1 1 d . . . . .
C00B C 0.0876(2) 0.71715(10) 1.05410(10) 0.0456(4) Uani 1 1 d . . . . .
C00C C 0.1242(3) 0.62601(11) 1.09804(11) 0.0521(4) Uani 1 1 d . . . . .
C00D C 0.0400(2) 0.79185(10) 0.39587(10) 0.0438(3) Uani 1 1 d . . . . .
C00E C 0.2263(2) 0.76035(10) 0.99628(10) 0.0445(3) Uani 1 1 d . . . . .
C00F C -0.0883(2) 0.76426(11) 1.06888(10) 0.0488(4) Uani 1 1 d . . . . .
C00G C 0.1840(2) 0.64327(11) 0.33863(10) 0.0504(4) Uani 1 1 d . . . . .
H00G H 0.2314 0.5944 0.3189 0.060 Uiso 1 1 calc R U . . .
C00H C 0.2857(2) 0.47347(11) 0.46487(11) 0.0519(4) Uani 1 1 d . . . . .
H00H H 0.3045 0.4769 0.4071 0.062 Uiso 1 1 calc R U . . .
C00I C 1.0639(2) 0.63699(11) 0.86582(11) 0.0521(4) Uani 1 1 d . . . . .
H00I H 0.9907 0.5985 0.9051 0.063 Uiso 1 1 calc R U . . .
C00J C 0.1392(3) 0.72173(11) 0.28204(11) 0.0526(4) Uani 1 1 d . . . . .
H00J H 0.1560 0.7255 0.2242 0.063 Uiso 1 1 calc R U . . .
C00K C 0.0528(2) 0.70259(12) 0.54432(10) 0.0491(4) Uani 1 1 d . . . . .
C00L C 0.2956(3) 0.58039(12) 1.08240(12) 0.0603(5) Uani 1 1 d . . . . .
H00L H 0.3200 0.5204 1.1106 0.072 Uiso 1 1 calc R U . . .
C00M C 0.5443(2) 0.75349(11) 0.92494(11) 0.0521(4) Uani 1 1 d . . . . .
H00M H 0.5222 0.8134 0.8963 0.063 Uiso 1 1 calc R U . . .
C00N C -0.0332(2) 0.86802(12) 0.42342(12) 0.0539(4) Uani 1 1 d . . . . .
C00O C 0.1810(3) 0.85292(11) 0.95378(11) 0.0530(4) Uani 1 1 d . . . . .
H00O H 0.2697 0.8831 0.9158 0.064 Uiso 1 1 calc R U . . .
C00P C 0.0671(2) 0.79910(11) 0.30769(11) 0.0488(4) Uani 1 1 d . . . . .
C00Q C -0.1276(3) 0.85499(12) 1.02513(11) 0.0538(4) Uani 1 1 d . . . . .
C00R C 0.5279(3) 0.18221(12) 0.49909(12) 0.0590(4) Uani 1 1 d . . . . .
H00R H 0.5455 0.1954 0.4402 0.071 Uiso 1 1 calc R U . . .
C00S C 0.4272(2) 0.22860(11) 0.62462(11) 0.0540(4) Uani 1 1 d . . . . .
H00S H 0.3772 0.2724 0.6509 0.065 Uiso 1 1 calc R U . . .
C00T C 1.2397(3) 0.60671(12) 0.83974(12) 0.0558(4) Uani 1 1 d . . . . .
H00T H 1.2843 0.5471 0.8609 0.067 Uiso 1 1 calc R U . . .
C00U C 0.4286(3) 0.62191(12) 1.02648(12) 0.0572(4) Uani 1 1 d . . . . .
H00U H 0.5419 0.5896 1.0172 0.069 Uiso 1 1 calc R U . . .
C00V C 1.3521(3) 0.66340(12) 0.78230(11) 0.0545(4) Uani 1 1 d . . . . .
C00W C 0.1733(3) 0.54801(13) 0.57627(11) 0.0569(4) Uani 1 1 d . . . . .
H00W H 0.2028 0.4945 0.6169 0.068 Uiso 1 1 calc R U . . .
C00X C 1.1109(3) 0.78248(12) 0.77631(11) 0.0573(4) Uani 1 1 d . . . . .
H00X H 1.0671 0.8421 0.7550 0.069 Uiso 1 1 calc R U . . .
C00Y C 1.2866(3) 0.75210(13) 0.75136(11) 0.0596(5) Uani 1 1 d . . . . .
H00Y H 1.3619 0.7909 0.7137 0.072 Uiso 1 1 calc R U . . .
C00Z C 0.0143(3) 0.89688(12) 0.96750(12) 0.0584(4) Uani 1 1 d . . . . .
H00Z H -0.0093 0.9566 0.9385 0.070 Uiso 1 1 calc R U . . .
C010 C 0.0982(3) 0.62102(13) 0.60232(11) 0.0582(4) Uani 1 1 d . . . . .
H010 H 0.0770 0.6159 0.6602 0.070 Uiso 1 1 calc R U . . .
C011 C 0.5763(3) 0.09804(12) 0.54738(14) 0.0628(5) Uani 1 1 d . . . . .
H011 H 0.6270 0.0542 0.5213 0.075 Uiso 1 1 calc R U . . .
C012 C -0.0163(3) 0.58470(13) 1.15743(12) 0.0644(5) Uani 1 1 d . . . . .
H012 H 0.0078 0.5252 1.1873 0.077 Uiso 1 1 calc R U . . .
C013 C -0.0641(3) 0.85837(14) 0.51225(14) 0.0629(5) Uani 1 1 d . . . . .
H013 H -0.1125 0.9076 0.5312 0.075 Uiso 1 1 calc R U . . .
C014 C -0.1816(3) 0.62932(14) 1.17114(13) 0.0680(5) Uani 1 1 d . . . . .
H014 H -0.2698 0.6001 1.2102 0.082 Uiso 1 1 calc R U . . .
N015 N 1.6728(3) 0.60552(16) 0.72663(13) 0.1000(7) Uani 1 1 d . . . . .
C016 C -0.2255(3) 0.72049(13) 1.12736(11) 0.0583(4) Uani 1 1 d . . . . .
C017 C -0.0256(3) 0.78061(14) 0.56890(12) 0.0609(5) Uani 1 1 d . . . . .
H017 H -0.0503 0.7767 0.6264 0.073 Uiso 1 1 calc R U . . .
C018 C -0.0739(3) 0.94832(12) 0.36233(15) 0.0666(5) Uani 1 1 d . . . . .
H018 H -0.1196 0.9989 0.3797 0.080 Uiso 1 1 calc R U . . .
C019 C 0.5505(3) 0.07744(12) 0.63475(13) 0.0602(5) Uani 1 1 d . . . . .
C01A C 1.5319(3) 0.63098(15) 0.75262(12) 0.0683(5) Uani 1 1 d . . . . .
C01B C 0.4764(3) 0.14362(13) 0.67256(12) 0.0621(5) Uani 1 1 d . . . . .
H01B H 0.4598 0.1302 0.7315 0.075 Uiso 1 1 calc R U . . .
C01C C -0.3970(3) 0.76878(17) 1.13996(14) 0.0717(6) Uani 1 1 d . . . . .
H01C H -0.4880 0.7408 1.1782 0.086 Uiso 1 1 calc R U . . .
C01D C 0.0213(3) 0.88060(12) 0.24963(13) 0.0639(5) Uani 1 1 d . . . . .
H01D H 0.0376 0.8855 0.1916 0.077 Uiso 1 1 calc R U . . .
C01E C -0.3010(3) 0.89985(15) 1.04022(13) 0.0689(5) Uani 1 1 d . . . . .
H01E H -0.3277 0.9596 1.0117 0.083 Uiso 1 1 calc R U . . .
C01F C -0.0478(3) 0.95428(13) 0.27702(15) 0.0727(6) Uani 1 1 d . . . . .
H01F H -0.0771 1.0085 0.2373 0.087 Uiso 1 1 calc R U . . .
C01G C -0.4334(3) 0.85660(18) 1.09692(15) 0.0767(6) Uani 1 1 d . . . . .
H01G H -0.5488 0.8874 1.1061 0.092 Uiso 1 1 calc R U . . .
C01H C 0.5971(3) -0.01087(14) 0.68596(16) 0.0799(6) Uani 1 1 d . . . . .
N01I N 0.6319(4) -0.08089(14) 0.72737(18) 0.1201(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C00H 1.274(2) . ?
N001 N003 1.3556(19) . ?
N002 C00M 1.276(2) . ?
N002 N004 1.359(2) . ?
N003 C007 1.362(2) . ?
N003 H003 0.8600 . ?
N004 C006 1.359(2) . ?
N004 H004 0.8600 . ?
C005 C008 1.405(2) . ?
C005 C009 1.419(2) . ?
C005 C00G 1.440(2) . ?
C006 C00I 1.388(2) . ?
C006 C00X 1.395(2) . ?
C007 C00S 1.383(2) . ?
C007 C00R 1.391(2) . ?
C008 C00W 1.397(2) . ?
C008 C00H 1.444(2) . ?
C009 C00K 1.419(2) . ?
C009 C00D 1.420(2) . ?
C00A C00U 1.395(2) . ?
C00A C00E 1.406(2) . ?
C00A C00M 1.446(2) . ?
C00B C00C 1.417(2) . ?
C00B C00E 1.418(2) . ?
C00B C00F 1.421(2) . ?
C00C C00L 1.388(3) . ?
C00C C012 1.428(3) . ?
C00D C00P 1.414(2) . ?
C00D C00N 1.420(2) . ?
C00E C00O 1.439(2) . ?
C00F C00Q 1.413(2) . ?
C00F C016 1.419(2) . ?
C00G C00J 1.342(2) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00I C00T 1.371(2) . ?
C00I H00I 0.9300 . ?
C00J C00P 1.420(2) . ?
C00J H00J 0.9300 . ?
C00K C010 1.388(2) . ?
C00K C017 1.432(2) . ?
C00L C00U 1.364(3) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N C018 1.392(3) . ?
C00N C013 1.420(3) . ?
C00O C00Z 1.341(2) . ?
C00O H00O 0.9300 . ?
C00P C01D 1.388(2) . ?
C00Q C01E 1.392(3) . ?
C00Q C00Z 1.425(3) . ?
C00R C011 1.361(2) . ?
C00R H00R 0.9300 . ?
C00S C01B 1.370(2) . ?
C00S H00S 0.9300 . ?
C00T C00V 1.386(2) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V C00Y 1.382(3) . ?
C00V C01A 1.427(3) . ?
C00W C010 1.368(3) . ?
C00W H00W 0.9300 . ?
C00X C00Y 1.365(3) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 C019 1.378(3) . ?
C011 H011 0.9300 . ?
C012 C014 1.338(3) . ?
C012 H012 0.9300 . ?
C013 C017 1.328(3) . ?
C013 H013 0.9300 . ?
C014 C016 1.424(3) . ?
C014 H014 0.9300 . ?
N015 C01A 1.137(3) . ?
C016 C01C 1.397(3) . ?
C017 H017 0.9300 . ?
C018 C01F 1.371(3) . ?
C018 H018 0.9300 . ?
C019 C01B 1.383(3) . ?
C019 C01H 1.425(3) . ?
C01B H01B 0.9300 . ?
C01C C01G 1.370(3) . ?
C01C H01C 0.9300 . ?
C01D C01F 1.377(3) . ?
C01D H01D 0.9300 . ?
C01E C01G 1.377(3) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01H N01I 1.132(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00H N001 N003 115.65(15) . . ?
C00M N002 N004 114.83(14) . . ?
N001 N003 C007 121.56(15) . . ?
N001 N003 H003 119.2 . . ?
C007 N003 H003 119.2 . . ?
C006 N004 N002 122.40(14) . . ?
C006 N004 H004 118.8 . . ?
N002 N004 H004 118.8 . . ?
C008 C005 C009 119.53(14) . . ?
C008 C005 C00G 123.20(14) . . ?
C009 C005 C00G 117.27(14) . . ?
N004 C006 C00I 123.10(15) . . ?
N004 C006 C00X 117.85(15) . . ?
C00I C006 C00X 119.04(16) . . ?
N003 C007 C00S 122.01(16) . . ?
N003 C007 C00R 118.75(16) . . ?
C00S C007 C00R 119.24(15) . . ?
C00W C008 C005 118.88(15) . . ?
C00W C008 C00H 119.98(15) . . ?
C005 C008 C00H 121.14(15) . . ?
C00K C009 C005 120.14(14) . . ?
C00K C009 C00D 119.22(14) . . ?
C005 C009 C00D 120.63(14) . . ?
C00U C00A C00E 119.21(16) . . ?
C00U C00A C00M 119.70(16) . . ?
C00E C00A C00M 121.09(14) . . ?
C00C C00B C00E 119.82(15) . . ?
C00C C00B C00F 119.42(15) . . ?
C00E C00B C00F 120.76(14) . . ?
C00L C00C C00B 118.93(16) . . ?
C00L C00C C012 122.41(17) . . ?
C00B C00C C012 118.65(17) . . ?
C00P C00D C009 120.12(14) . . ?
C00P C00D C00N 119.45(15) . . ?
C009 C00D C00N 120.43(15) . . ?
C00A C00E C00B 119.34(14) . . ?
C00A C00E C00O 123.43(15) . . ?
C00B C00E C00O 117.23(15) . . ?
C00Q C00F C016 119.58(16) . . ?
C00Q C00F C00B 120.16(16) . . ?
C016 C00F C00B 120.27(16) . . ?
C00J C00G C005 121.67(15) . . ?
C00J C00G H00G 119.2 . . ?
C005 C00G H00G 119.2 . . ?
N001 C00H C008 122.26(16) . . ?
N001 C00H H00H 118.9 . . ?
C008 C00H H00H 118.9 . . ?
C00T C00I C006 119.50(16) . . ?
C00T C00I H00I 120.2 . . ?
C006 C00I H00I 120.2 . . ?
C00G C00J C00P 122.10(16) . . ?
C00G C00J H00J 118.9 . . ?
C00P C00J H00J 118.9 . . ?
C010 C00K C009 118.38(15) . . ?
C010 C00K C017 123.32(16) . . ?
C009 C00K C017 118.31(16) . . ?
C00U C00L C00C 121.20(16) . . ?
C00U C00L H00L 119.4 . . ?
C00C C00L H00L 119.4 . . ?
N002 C00M C00A 122.52(16) . . ?
N002 C00M H00M 118.7 . . ?
C00A C00M H00M 118.7 . . ?
C018 C00N C013 122.95(17) . . ?
C018 C00N C00D 118.70(17) . . ?
C013 C00N C00D 118.34(17) . . ?
C00Z C00O C00E 121.76(17) . . ?
C00Z C00O H00O 119.1 . . ?
C00E C00O H00O 119.1 . . ?
C01D C00P C00D 119.31(16) . . ?
C01D C00P C00J 122.49(16) . . ?
C00D C00P C00J 118.19(15) . . ?
C01E C00Q C00F 119.28(18) . . ?
C01E C00Q C00Z 122.77(18) . . ?
C00F C00Q C00Z 117.96(16) . . ?
C011 C00R C007 120.73(18) . . ?
C011 C00R H00R 119.6 . . ?
C007 C00R H00R 119.6 . . ?
C01B C00S C007 119.50(17) . . ?
C01B C00S H00S 120.2 . . ?
C007 C00S H00S 120.2 . . ?
C00I C00T C00V 121.10(16) . . ?
C00I C00T H00T 119.5 . . ?
C00V C00T H00T 119.5 . . ?
C00L C00U C00A 121.49(17) . . ?
C00L C00U H00U 119.3 . . ?
C00A C00U H00U 119.3 . . ?
C00Y C00V C00T 119.47(17) . . ?
C00Y C00V C01A 119.52(17) . . ?
C00T C00V C01A 120.99(17) . . ?
C010 C00W C008 121.51(16) . . ?
C010 C00W H00W 119.2 . . ?
C008 C00W H00W 119.2 . . ?
C00Y C00X C006 121.12(17) . . ?
C00Y C00X H00X 119.4 . . ?
C006 C00X H00X 119.4 . . ?
C00X C00Y C00V 119.74(17) . . ?
C00X C00Y H00Y 120.1 . . ?
C00V C00Y H00Y 120.1 . . ?
C00O C00Z C00Q 122.14(16) . . ?
C00O C00Z H00Z 118.9 . . ?
C00Q C00Z H00Z 118.9 . . ?
C00W C010 C00K 121.55(16) . . ?
C00W C010 H010 119.2 . . ?
C00K C010 H010 119.2 . . ?
C00R C011 C019 120.29(18) . . ?
C00R C011 H011 119.9 . . ?
C019 C011 H011 119.9 . . ?
C014 C012 C00C 121.71(18) . . ?
C014 C012 H012 119.1 . . ?
C00C C012 H012 119.1 . . ?
C017 C013 C00N 121.50(17) . . ?
C017 C013 H013 119.2 . . ?
C00N C013 H013 119.2 . . ?
C012 C014 C016 121.50(18) . . ?
C012 C014 H014 119.3 . . ?
C016 C014 H014 119.3 . . ?
C01C C016 C00F 118.68(19) . . ?
C01C C016 C014 122.88(19) . . ?
C00F C016 C014 118.44(18) . . ?
C013 C017 C00K 122.16(17) . . ?
C013 C017 H017 118.9 . . ?
C00K C017 H017 118.9 . . ?
C01F C018 C00N 121.22(18) . . ?
C01F C018 H018 119.4 . . ?
C00N C018 H018 119.4 . . ?
C011 C019 C01B 119.10(17) . . ?
C011 C019 C01H 120.9(2) . . ?
C01B C019 C01H 120.0(2) . . ?
N015 C01A C00V 177.9(2) . . ?
C00S C01B C019 121.14(18) . . ?
C00S C01B H01B 119.4 . . ?
C019 C01B H01B 119.4 . . ?
C01G C01C C016 121.1(2) . . ?
C01G C01C H01C 119.5 . . ?
C016 C01C H01C 119.5 . . ?
C01F C01D C00P 120.78(19) . . ?
C01F C01D H01D 119.6 . . ?
C00P C01D H01D 119.6 . . ?
C01G C01E C00Q 120.6(2) . . ?
C01G C01E H01E 119.7 . . ?
C00Q C01E H01E 119.7 . . ?
C018 C01F C01D 120.52(18) . . ?
C018 C01F H01F 119.7 . . ?
C01D C01F H01F 119.7 . . ?
C01C C01G C01E 120.7(2) . . ?
C01C C01G H01G 119.6 . . ?
C01E C01G H01G 119.6 . . ?
N01I C01H C019 179.0(3) . . ?

_refine_diff_density_max         0.242
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_PrPr---TNP
_database_code_depnum_ccdc_archive 'CCDC 1536165'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H21 N7 O7'
_chemical_formula_weight         615.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0879(6)
_cell_length_b                   8.6017(7)
_cell_length_c                   23.632(2)
_cell_angle_alpha                82.192(6)
_cell_angle_beta                 85.543(6)
_cell_angle_gamma                81.563(6)
_cell_volume                     1409.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2331
_cell_measurement_theta_min      2.6144
_cell_measurement_theta_max      24.5958

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.106
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            23305
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         0.871
_diffrn_reflns_theta_max         28.641
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7093
_reflns_number_gt                3031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER AXS SMART 3'
_computing_cell_refinement       'SAINT V8.35A (Buke AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Buke AXS Inc., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.0089(12)
_refine_ls_number_reflns         7093
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1703
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.2227
_refine_ls_wR_factor_gt          0.1571
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.9734(3) 0.5054(2) 0.74464(9) 0.0644(6) Uani 1 1 d . . . . .
H001 H 1.0035 0.4560 0.7172 0.097 Uiso 1 1 calc R U . . .
N002 N 0.3202(3) 0.6318(3) 0.39686(9) 0.0473(6) Uani 1 1 d . . . . .
O3 O 0.8490(3) 0.7212(2) 0.80640(10) 0.0752(7) Uani 1 1 d . . . . .
O004 O 0.7274(3) 0.6630(3) 0.89122(11) 0.0792(7) Uani 1 1 d . . . . .
N005 N 0.3103(3) 0.5404(3) 0.44804(9) 0.0519(6) Uani 1 1 d . . . . .
H005 H 0.3690 0.4450 0.4519 0.062 Uiso 1 1 calc R U . . .
N1 N 1.0719(3) 0.1718(3) 0.73952(12) 0.0559(7) Uani 1 1 d . . . . .
N3 N 0.8079(3) 0.6252(3) 0.84732(12) 0.0558(6) Uani 1 1 d . . . . .
O008 O 1.1156(4) 0.0292(3) 0.74460(11) 0.0890(8) Uani 1 1 d . . . . .
O009 O 0.7673(4) 0.1384(3) 0.98151(10) 0.0936(9) Uani 1 1 d . . . . .
O2 O 0.8917(4) -0.0572(3) 0.93629(11) 0.0925(8) Uani 1 1 d . . . . .
N2 N 0.8422(4) 0.0835(4) 0.93924(12) 0.0681(8) Uani 1 1 d . . . . .
C00C C 0.5498(3) 0.6773(3) 0.19848(10) 0.0360(6) Uani 1 1 d . . . . .
C00D C 0.6323(3) 0.6073(3) 0.14948(11) 0.0407(6) Uani 1 1 d . . . . .
C00E C 0.5012(3) 0.8441(3) 0.19403(11) 0.0398(6) Uani 1 1 d . . . . .
C00F C 0.2071(4) 0.5992(3) 0.49370(11) 0.0427(7) Uani 1 1 d . . . . .
C00G C 0.5145(3) 0.5814(3) 0.25139(11) 0.0377(6) Uani 1 1 d . . . . .
O1 O 1.0960(4) 0.2546(3) 0.69580(11) 0.0994(10) Uani 1 1 d . . . . .
C00I C 0.4156(4) 0.9106(3) 0.24177(12) 0.0465(7) Uani 1 1 d . . . . .
H00I H 0.3808 1.0198 0.2392 0.056 Uiso 1 1 calc R U . . .
C00J C -0.0015(4) 0.7114(3) 0.58743(11) 0.0492(7) Uani 1 1 d . . . . .
C00K C 0.6792(4) 0.4397(3) 0.15312(12) 0.0465(7) Uani 1 1 d . . . . .
C00L C 0.6667(4) 0.7027(4) 0.09732(11) 0.0465(7) Uani 1 1 d . . . . .
C00M C 0.0941(4) 0.7475(3) 0.48768(11) 0.0496(7) Uani 1 1 d . . . . .
H00M H 0.0891 0.8093 0.4522 0.059 Uiso 1 1 calc R U . . .
C00N C 0.4323(3) 0.6553(3) 0.29885(11) 0.0404(6) Uani 1 1 d . . . . .
C00O C 0.4026(4) 0.5634(3) 0.35461(11) 0.0482(7) Uani 1 1 d . . . . .
H00O H 0.4435 0.4549 0.3596 0.058 Uiso 1 1 calc R U . . .
C00P C 0.3819(4) 0.8188(3) 0.29222(11) 0.0454(7) Uani 1 1 d . . . . .
H00P H 0.3234 0.8670 0.3232 0.054 Uiso 1 1 calc R U . . .
C00Q C 0.8597(4) 0.4561(3) 0.84227(12) 0.0446(7) Uani 1 1 d . . . . .
C00R C -0.0088(4) 0.8011(3) 0.53419(12) 0.0534(8) Uani 1 1 d . . . . .
H00R H -0.0849 0.8992 0.5300 0.064 Uiso 1 1 calc R U . . .
C00S C 0.8746(4) 0.1944(3) 0.88778(12) 0.0484(7) Uani 1 1 d . . . . .
C00T C 0.9876(4) 0.2404(3) 0.79093(12) 0.0449(7) Uani 1 1 d . . . . .
C00U C 0.9410(3) 0.4054(3) 0.79088(12) 0.0436(7) Uani 1 1 d . . . . .
C00V C 0.5385(4) 0.9368(3) 0.14058(12) 0.0501(7) Uani 1 1 d . . . . .
H00V H 0.5068 1.0463 0.1375 0.060 Uiso 1 1 calc R U . . .
C00W C 0.8250(4) 0.3531(3) 0.89032(12) 0.0483(7) Uani 1 1 d . . . . .
H00W H 0.7692 0.3902 0.9237 0.058 Uiso 1 1 calc R U . . .
C00X C 0.9548(4) 0.1365(3) 0.83871(12) 0.0491(7) Uani 1 1 d . . . . .
H00X H 0.9865 0.0279 0.8380 0.059 Uiso 1 1 calc R U . . .
C00Y C 0.2132(4) 0.5086(3) 0.54694(11) 0.0489(7) Uani 1 1 d . . . . .
H00Y H 0.2878 0.4097 0.5510 0.059 Uiso 1 1 calc R U . . .
N00Z N -0.2021(5) 0.8151(3) 0.67300(12) 0.0840(10) Uani 1 1 d . . . . .
C010 C 0.5630(4) 0.4130(3) 0.25249(12) 0.0491(7) Uani 1 1 d . . . . .
H010 H 0.5398 0.3480 0.2863 0.059 Uiso 1 1 calc R U . . .
C011 C 0.6179(4) 0.8702(4) 0.09477(12) 0.0545(8) Uani 1 1 d . . . . .
H011 H 0.6416 0.9344 0.0607 0.065 Uiso 1 1 calc R U . . .
C012 C 0.6404(4) 0.3460(3) 0.20648(12) 0.0514(7) Uani 1 1 d . . . . .
H012 H 0.6695 0.2363 0.2093 0.062 Uiso 1 1 calc R U . . .
C013 C 0.1106(4) 0.5630(3) 0.59366(12) 0.0513(7) Uani 1 1 d . . . . .
H013 H 0.1157 0.5016 0.6292 0.062 Uiso 1 1 calc R U . . .
C014 C -0.1126(5) 0.7691(4) 0.63538(13) 0.0612(8) Uani 1 1 d . . . . .
N015 N 0.4886(5) 0.1911(4) 0.45263(15) 0.0889(10) Uani 1 1 d . . . . .
C016 C 0.7594(4) 0.3741(4) 0.10462(13) 0.0589(8) Uani 1 1 d . . . . .
H016 H 0.7911 0.2648 0.1065 0.071 Uiso 1 1 calc R U . . .
C017 C 0.7464(4) 0.6296(4) 0.05001(12) 0.0614(9) Uani 1 1 d . . . . .
H017 H 0.7683 0.6913 0.0153 0.074 Uiso 1 1 calc R U . . .
C018 C 0.7928(5) 0.4679(5) 0.05403(13) 0.0675(9) Uani 1 1 d . . . . .
H018 H 0.8473 0.4215 0.0222 0.081 Uiso 1 1 calc R U . . .
C019 C 0.5599(5) 0.0947(5) 0.42778(16) 0.0708(10) Uani 1 1 d . . . . .
C01A C 0.6537(7) -0.0299(6) 0.3968(2) 0.1204(17) Uani 1 1 d . . . . .
H01A H 0.6727 0.0107 0.3572 0.181 Uiso 1 1 calc R U . . .
H01B H 0.5761 -0.1136 0.4002 0.181 Uiso 1 1 calc R U . . .
H01C H 0.7752 -0.0703 0.4122 0.181 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00U 1.323(3) . ?
O001 H001 0.8200 . ?
N002 C00O 1.285(3) . ?
N002 N005 1.353(3) . ?
O3 N3 1.230(3) . ?
O004 N3 1.205(3) . ?
N005 C00F 1.368(3) . ?
N005 H005 0.8600 . ?
N1 O1 1.188(3) . ?
N1 O008 1.212(3) . ?
N1 C00T 1.470(4) . ?
N3 C00Q 1.466(4) . ?
O009 N2 1.214(3) . ?
O2 N2 1.219(3) . ?
N2 C00S 1.465(4) . ?
C00C C00E 1.417(3) . ?
C00C C00D 1.424(3) . ?
C00C C00G 1.428(3) . ?
C00D C00L 1.411(4) . ?
C00D C00K 1.423(4) . ?
C00E C00I 1.391(3) . ?
C00E C00V 1.427(3) . ?
C00F C00Y 1.387(4) . ?
C00F C00M 1.399(4) . ?
C00G C00N 1.409(3) . ?
C00G C010 1.436(4) . ?
C00I C00P 1.363(4) . ?
C00I H00I 0.9300 . ?
C00J C00R 1.384(4) . ?
C00J C013 1.397(4) . ?
C00J C014 1.432(4) . ?
C00K C016 1.391(4) . ?
C00K C012 1.432(4) . ?
C00L C017 1.398(4) . ?
C00L C011 1.426(4) . ?
C00M C00R 1.366(3) . ?
C00M H00M 0.9300 . ?
C00N C00P 1.390(4) . ?
C00N C00O 1.458(4) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q C00W 1.372(4) . ?
C00Q C00U 1.399(4) . ?
C00R H00R 0.9300 . ?
C00S C00W 1.367(4) . ?
C00S C00X 1.374(4) . ?
C00T C00X 1.369(4) . ?
C00T C00U 1.409(4) . ?
C00V C011 1.340(4) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y C013 1.372(4) . ?
C00Y H00Y 0.9300 . ?
N00Z C014 1.133(3) . ?
C010 C012 1.342(4) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
N015 C019 1.118(4) . ?
C016 C018 1.373(4) . ?
C016 H016 0.9300 . ?
C017 C018 1.373(4) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 C01A 1.434(5) . ?
C01A H01A 0.9600 . ?
C01A H01B 0.9600 . ?
C01A H01C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00U O001 H001 109.5 . . ?
C00O N002 N005 116.6(2) . . ?
N002 N005 C00F 120.2(2) . . ?
N002 N005 H005 119.9 . . ?
C00F N005 H005 119.9 . . ?
O1 N1 O008 122.9(3) . . ?
O1 N1 C00T 120.5(3) . . ?
O008 N1 C00T 116.6(3) . . ?
O004 N3 O3 123.4(3) . . ?
O004 N3 C00Q 118.5(3) . . ?
O3 N3 C00Q 118.1(3) . . ?
O009 N2 O2 124.9(3) . . ?
O009 N2 C00S 117.6(3) . . ?
O2 N2 C00S 117.5(3) . . ?
C00E C00C C00D 119.1(2) . . ?
C00E C00C C00G 120.1(2) . . ?
C00D C00C C00G 120.7(2) . . ?
C00L C00D C00K 119.8(2) . . ?
C00L C00D C00C 120.5(2) . . ?
C00K C00D C00C 119.7(2) . . ?
C00I C00E C00C 118.5(2) . . ?
C00I C00E C00V 122.6(3) . . ?
C00C C00E C00V 118.8(2) . . ?
N005 C00F C00Y 119.1(3) . . ?
N005 C00F C00M 121.5(2) . . ?
C00Y C00F C00M 119.4(2) . . ?
C00N C00G C00C 119.0(2) . . ?
C00N C00G C010 123.8(2) . . ?
C00C C00G C010 117.2(2) . . ?
C00P C00I C00E 121.2(3) . . ?
C00P C00I H00I 119.4 . . ?
C00E C00I H00I 119.4 . . ?
C00R C00J C013 119.6(2) . . ?
C00R C00J C014 119.9(3) . . ?
C013 C00J C014 120.4(3) . . ?
C016 C00K C00D 118.6(3) . . ?
C016 C00K C012 122.9(3) . . ?
C00D C00K C012 118.5(2) . . ?
C017 C00L C00D 118.8(3) . . ?
C017 C00L C011 122.4(3) . . ?
C00D C00L C011 118.7(2) . . ?
C00R C00M C00F 119.7(3) . . ?
C00R C00M H00M 120.2 . . ?
C00F C00M H00M 120.2 . . ?
C00P C00N C00G 119.0(2) . . ?
C00P C00N C00O 119.9(2) . . ?
C00G C00N C00O 121.1(2) . . ?
N002 C00O C00N 120.3(3) . . ?
N002 C00O H00O 119.9 . . ?
C00N C00O H00O 119.9 . . ?
C00I C00P C00N 122.1(2) . . ?
C00I C00P H00P 119.0 . . ?
C00N C00P H00P 119.0 . . ?
C00W C00Q C00U 122.8(3) . . ?
C00W C00Q N3 116.3(3) . . ?
C00U C00Q N3 120.8(3) . . ?
C00M C00R C00J 120.9(3) . . ?
C00M C00R H00R 119.5 . . ?
C00J C00R H00R 119.5 . . ?
C00W C00S C00X 122.0(3) . . ?
C00W C00S N2 118.7(3) . . ?
C00X C00S N2 119.3(3) . . ?
C00X C00T C00U 121.6(3) . . ?
C00X C00T N1 116.9(3) . . ?
C00U C00T N1 121.6(3) . . ?
O001 C00U C00Q 122.5(3) . . ?
O001 C00U C00T 121.3(3) . . ?
C00Q C00U C00T 116.2(2) . . ?
C011 C00V C00E 121.7(3) . . ?
C011 C00V H00V 119.1 . . ?
C00E C00V H00V 119.1 . . ?
C00S C00W C00Q 118.2(3) . . ?
C00S C00W H00W 120.9 . . ?
C00Q C00W H00W 120.9 . . ?
C00T C00X C00S 119.2(3) . . ?
C00T C00X H00X 120.4 . . ?
C00S C00X H00X 120.4 . . ?
C013 C00Y C00F 120.8(3) . . ?
C013 C00Y H00Y 119.6 . . ?
C00F C00Y H00Y 119.6 . . ?
C012 C010 C00G 122.5(3) . . ?
C012 C010 H010 118.8 . . ?
C00G C010 H010 118.8 . . ?
C00V C011 C00L 121.1(3) . . ?
C00V C011 H011 119.4 . . ?
C00L C011 H011 119.4 . . ?
C010 C012 C00K 121.4(3) . . ?
C010 C012 H012 119.3 . . ?
C00K C012 H012 119.3 . . ?
C00Y C013 C00J 119.5(3) . . ?
C00Y C013 H013 120.2 . . ?
C00J C013 H013 120.2 . . ?
N00Z C014 C00J 179.3(4) . . ?
C018 C016 C00K 121.2(3) . . ?
C018 C016 H016 119.4 . . ?
C00K C016 H016 119.4 . . ?
C018 C017 C00L 120.9(3) . . ?
C018 C017 H017 119.5 . . ?
C00L C017 H017 119.5 . . ?
C016 C018 C017 120.6(3) . . ?
C016 C018 H018 119.7 . . ?
C017 C018 H018 119.7 . . ?
N015 C019 C01A 178.9(4) . . ?
C019 C01A H01A 109.5 . . ?
C019 C01A H01B 109.5 . . ?
H01A C01A H01B 109.5 . . ?
C019 C01A H01C 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.121

