# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1552175'
_audit_update_record             
;
2017-08-04 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT913_3                   
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....          5 Note
RESPONSE: overflow
;
# Added during the CSD deposition process: Wednesday 24 May 2017 02:33 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            
N2,N6-bis(2-(2-nitrobenzamido)phenyl)pyridine-2,6-dicarboxamide
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H23 N7 O8'
_chemical_formula_sum            'C33 H23 N7 O8'
_chemical_formula_weight         645.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.96763(11)
_cell_length_b                   15.13591(11)
_cell_length_c                   12.96566(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.9550(7)
_cell_angle_gamma                90
_cell_volume                     2901.55(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    17025
_cell_measurement_theta_min      3.8170
_cell_measurement_theta_max      76.3900

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.119
_exptl_absorpt_coefficient_mu    0.913
_shelx_estimated_absorpt_T_min   0.759
_shelx_estimated_absorpt_T_max   0.899
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -6 6 0.1331
-2 6 6 0.1305
-2 10 0 0.1183
1 1 -8 0.0903
2 -6 -7 0.1376
7 -6 0 0.1197
9 2 2 0.0752
6 0 -7 0.0997
-8 -1 6 0.1342
8 1 -5 0.0858
8 -5 2 0.0905
9 2 -1 0.0656
9 4 0 0.0690
-9 -3 -1 0.0639
-9 -1 0 0.0444
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0394 -6.0058 5.9930 0.0602 0.0258 0.9615
-1.9890 5.9910 6.0079 -0.8491 0.3788 0.1619
-2.0231 9.9979 0.0111 -0.7306 0.3378 -0.6574
0.9646 1.0101 -8.0010 0.4818 -0.1894 -0.8051
1.9847 -5.9899 -7.0078 0.9103 -0.4198 -0.2570
7.0193 -5.9927 -0.0231 0.7528 0.3034 0.4980
9.0127 2.0070 1.9752 0.2410 0.9697 0.2266
5.9757 0.0142 -7.0159 0.7538 0.2366 -0.5586
-7.9797 -1.0151 6.0213 -0.7388 -0.5034 0.4899
7.9840 1.0140 -5.0214 0.6776 0.5443 -0.3948
8.0267 -4.9940 1.9742 0.6223 0.5239 0.6439
8.9999 2.0104 -1.0244 0.4247 0.8468 -0.0587
8.9999 4.0093 -0.0235 0.2390 0.9902 -0.0879
-9.0063 -3.0081 -0.9759 -0.2400 -0.9800 -0.0693
-9.0063 -1.0093 0.0251 -0.4257 -0.8365 -0.0986
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_T_max  0.979
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.860
_oxdiff_exptl_absorpt_empirical_full_max 1.272
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      120(2)
_diffrn_ambient_environment      air
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            31292
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.180
_diffrn_reflns_theta_max         76.900
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6089
_reflns_number_gt                5469
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+0.8294P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6089
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
O1 O 0.84178(6) 0.28983(6) 0.40795(7) 0.0307(2) Uani 1 1 d . . . . .
O2 O 0.88373(6) 0.51732(6) 0.53903(7) 0.02720(18) Uani 1 1 d . . . . .
O3 O 0.48670(6) 0.36048(5) 0.70030(6) 0.02645(18) Uani 1 1 d . . . . .
O4 O 0.54492(6) 0.43081(5) 0.33890(6) 0.02594(18) Uani 1 1 d . . . . .
O5 O 0.96553(7) 0.17405(7) 0.32738(7) 0.0389(2) Uani 1 1 d . . . . .
O6 O 0.94378(7) 0.06744(6) 0.43173(8) 0.0358(2) Uani 1 1 d . . . . .
O7 O 0.46085(9) 0.40679(8) -0.02852(8) 0.0515(3) Uani 1 1 d . . . . .
O8 O 0.42122(7) 0.39732(8) 0.12442(8) 0.0447(3) Uani 1 1 d . . . . .
N1 N 0.93805(6) 0.40295(6) 0.38675(8) 0.0230(2) Uani 1 1 d . . . . .
H1N H 0.9940(12) 0.4242(11) 0.4040(13) 0.035 Uiso 1 1 d . U . . .
N2 N 0.76097(6) 0.46729(6) 0.42644(8) 0.02139(19) Uani 1 1 d . . . . .
H2N H 0.7039(12) 0.4535(11) 0.4252(12) 0.032 Uiso 1 1 d . U . . .
N3 N 0.49815(6) 0.38127(6) 0.52756(8) 0.02184(19) Uani 1 1 d . . . . .
H3N H 0.5323(11) 0.4034(11) 0.4877(13) 0.033 Uiso 1 1 d . U . . .
N4 N 0.48028(7) 0.29323(7) 0.32265(8) 0.0237(2) Uani 1 1 d . . . . .
H4N H 0.4792(11) 0.2461(12) 0.2853(13) 0.036 Uiso 1 1 d . U . . .
N5 N 0.66802(6) 0.44233(6) 0.58259(7) 0.02063(19) Uani 1 1 d . . . . .
N6 N 0.96894(7) 0.14233(7) 0.41439(8) 0.0267(2) Uani 1 1 d . . . . .
N7 N 0.47566(8) 0.38689(7) 0.06424(9) 0.0331(2) Uani 1 1 d . . . . .
C1 C 1.00869(8) 0.19598(8) 0.50444(9) 0.0234(2) Uani 1 1 d . . . . .
C2 C 1.06774(8) 0.15470(8) 0.58213(10) 0.0266(2) Uani 1 1 d . . . . .
H2 H 1.0797 0.0932 0.5785 0.032 Uiso 1 1 calc R U . . .
C3 C 1.10931(8) 0.20504(8) 0.66568(10) 0.0288(3) Uani 1 1 d . . . . .
H3A H 1.1506 0.1781 0.7197 0.035 Uiso 1 1 calc R U . . .
C4 C 1.09053(8) 0.29471(8) 0.67022(10) 0.0280(2) Uani 1 1 d . . . . .
H4A H 1.1194 0.3290 0.7272 0.034 Uiso 1 1 calc R U . . .
C5 C 1.02983(8) 0.33458(8) 0.59191(10) 0.0256(2) Uani 1 1 d . . . . .
H5 H 1.0166 0.3957 0.5964 0.031 Uiso 1 1 calc R U . . .
C6 C 0.98839(7) 0.28572(7) 0.50711(9) 0.0225(2) Uani 1 1 d . . . . .
C7 C 0.91554(8) 0.32591(7) 0.42832(9) 0.0231(2) Uani 1 1 d . . . . .
C8 C 0.87721(7) 0.45034(7) 0.31142(9) 0.0221(2) Uani 1 1 d . . . . .
C9 C 0.90288(8) 0.46621(8) 0.21439(10) 0.0273(2) Uani 1 1 d . . . . .
H9 H 0.9619 0.4504 0.2029 0.033 Uiso 1 1 calc R U . . .
C10 C 0.84340(9) 0.50482(9) 0.13432(10) 0.0299(3) Uani 1 1 d . . . . .
H10 H 0.8620 0.5158 0.0687 0.036 Uiso 1 1 calc R U . . .
C11 C 0.75661(8) 0.52747(8) 0.15021(10) 0.0273(2) Uani 1 1 d . . . . .
H11 H 0.7148 0.5514 0.0946 0.033 Uiso 1 1 calc R U . . .
C12 C 0.73136(8) 0.51499(7) 0.24748(9) 0.0237(2) Uani 1 1 d . . . . .
H12 H 0.6723 0.5315 0.2586 0.028 Uiso 1 1 calc R U . . .
C13 C 0.79170(7) 0.47846(7) 0.32954(9) 0.0210(2) Uani 1 1 d . . . . .
C14 C 0.80620(8) 0.48794(7) 0.52167(9) 0.0219(2) Uani 1 1 d . . . . .
C15 C 0.75264(8) 0.47218(7) 0.60915(9) 0.0221(2) Uani 1 1 d . . . . .
C16 C 0.79217(9) 0.48814(9) 0.71168(10) 0.0298(3) Uani 1 1 d . . . . .
H16 H 0.8531 0.5075 0.7276 0.036 Uiso 1 1 calc R U . . .
C17 C 0.74024(10) 0.47506(10) 0.79003(10) 0.0348(3) Uani 1 1 d . . . . .
H17 H 0.7646 0.4869 0.8608 0.042 Uiso 1 1 calc R U . . .
C18 C 0.65262(9) 0.44466(8) 0.76409(9) 0.0285(2) Uani 1 1 d . . . . .
H18 H 0.6155 0.4355 0.8163 0.034 Uiso 1 1 calc R U . . .
C19 C 0.62001(8) 0.42773(7) 0.65941(9) 0.0217(2) Uani 1 1 d . . . . .
C20 C 0.52770(8) 0.38728(7) 0.63113(9) 0.0214(2) Uani 1 1 d . . . . .
C21 C 0.41645(7) 0.34145(7) 0.48166(9) 0.0216(2) Uani 1 1 d . . . . .
C22 C 0.34138(8) 0.34170(8) 0.53388(9) 0.0251(2) Uani 1 1 d . . . . .
H22 H 0.3448 0.3719 0.5986 0.030 Uiso 1 1 calc R U . . .
C23 C 0.26235(8) 0.29869(8) 0.49291(10) 0.0287(3) Uani 1 1 d . . . . .
H23 H 0.2121 0.2994 0.5295 0.034 Uiso 1 1 calc R U . . .
C24 C 0.25659(8) 0.25471(9) 0.39874(11) 0.0311(3) Uani 1 1 d . . . . .
H24 H 0.2031 0.2234 0.3715 0.037 Uiso 1 1 calc R U . . .
C25 C 0.32916(8) 0.25649(8) 0.34402(10) 0.0290(3) Uani 1 1 d . . . . .
H25 H 0.3243 0.2276 0.2784 0.035 Uiso 1 1 calc R U . . .
C26 C 0.40920(8) 0.30006(7) 0.38389(9) 0.0229(2) Uani 1 1 d . . . . .
C27 C 0.53370(7) 0.35832(7) 0.29589(8) 0.0216(2) Uani 1 1 d . . . . .
C28 C 0.58863(8) 0.33265(7) 0.21200(9) 0.0222(2) Uani 1 1 d . . . . .
C29 C 0.67314(8) 0.29543(8) 0.24508(10) 0.0260(2) Uani 1 1 d . . . . .
H29 H 0.6918 0.2842 0.3173 0.031 Uiso 1 1 calc R U . . .
C30 C 0.73090(8) 0.27427(8) 0.17462(11) 0.0309(3) Uani 1 1 d . . . . .
H30 H 0.7885 0.2491 0.1989 0.037 Uiso 1 1 calc R U . . .
C31 C 0.70462(9) 0.28976(9) 0.06912(11) 0.0346(3) Uani 1 1 d . . . . .
H31 H 0.7441 0.2751 0.0209 0.041 Uiso 1 1 calc R U . . .
C32 C 0.62075(10) 0.32660(9) 0.03384(10) 0.0327(3) Uani 1 1 d . . . . .
H32 H 0.6023 0.3373 -0.0385 0.039 Uiso 1 1 calc R U . . .
C33 C 0.56397(8) 0.34771(8) 0.10520(9) 0.0257(2) 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
O1 C7 1.2232(14) . ?
O2 C14 1.2304(14) . ?
O3 C20 1.2316(14) . ?
O4 C27 1.2304(14) . ?
O5 N6 1.2198(14) . ?
O6 N6 1.2263(14) . ?
O7 N7 1.2261(15) . ?
O8 N7 1.2231(16) . ?
N1 C7 1.3492(15) . ?
N1 C8 1.4216(15) . ?
N1 H1N 0.893(18) . ?
N2 C14 1.3492(15) . ?
N2 C13 1.4136(14) . ?
N2 H2N 0.877(17) . ?
N3 C20 1.3498(15) . ?
N3 C21 1.4093(15) . ?
N3 H3N 0.850(17) . ?
N4 C27 1.3478(15) . ?
N4 C26 1.4269(14) . ?
N4 H4N 0.861(18) . ?
N5 C19 1.3343(14) . ?
N5 C15 1.3383(15) . ?
N6 C1 1.4698(15) . ?
N7 C33 1.4705(16) . ?
C1 C2 1.3816(17) . ?
C1 C6 1.3935(16) . ?
C2 C3 1.3898(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.3892(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3904(17) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3885(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.5018(16) . ?
C8 C9 1.3922(16) . ?
C8 C13 1.4029(15) . ?
C9 C10 1.3871(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.3895(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.3847(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.3979(16) . ?
C12 H12 0.9500 . ?
C14 C15 1.5064(15) . ?
C15 C16 1.3895(16) . ?
C16 C17 1.3861(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.3810(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.3927(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.5035(16) . ?
C21 C22 1.3993(15) . ?
C21 C26 1.4031(16) . ?
C22 C23 1.3818(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.3816(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.3870(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.3944(16) . ?
C25 H25 0.9500 . ?
C27 C28 1.5127(15) . ?
C28 C29 1.3902(16) . ?
C28 C33 1.3952(16) . ?
C29 C30 1.3894(17) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.3875(17) . ?
C32 H32 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C8 122.52(10) . . ?
C7 N1 H1N 119.6(11) . . ?
C8 N1 H1N 117.8(11) . . ?
C14 N2 C13 126.82(10) . . ?
C14 N2 H2N 114.9(10) . . ?
C13 N2 H2N 117.5(11) . . ?
C20 N3 C21 125.26(10) . . ?
C20 N3 H3N 116.3(11) . . ?
C21 N3 H3N 118.5(11) . . ?
C27 N4 C26 127.88(10) . . ?
C27 N4 H4N 114.9(11) . . ?
C26 N4 H4N 115.0(11) . . ?
C19 N5 C15 117.51(10) . . ?
O5 N6 O6 124.30(11) . . ?
O5 N6 C1 118.09(10) . . ?
O6 N6 C1 117.58(10) . . ?
O8 N7 O7 123.88(12) . . ?
O8 N7 C33 118.19(11) . . ?
O7 N7 C33 117.93(12) . . ?
C2 C1 C6 122.68(11) . . ?
C2 C1 N6 117.59(10) . . ?
C6 C1 N6 119.70(10) . . ?
C1 C2 C3 118.58(11) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.98(12) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.44(12) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C6 C5 C4 120.51(11) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 117.81(11) . . ?
C5 C6 C7 120.69(10) . . ?
C1 C6 C7 121.06(11) . . ?
O1 C7 N1 124.94(11) . . ?
O1 C7 C6 120.09(10) . . ?
N1 C7 C6 114.95(10) . . ?
C9 C8 C13 119.09(11) . . ?
C9 C8 N1 118.07(10) . . ?
C13 C8 N1 122.79(10) . . ?
C10 C9 C8 120.91(11) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.93(11) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.70(11) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.76(11) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 119.39(11) . . ?
C12 C13 N2 117.56(10) . . ?
C8 C13 N2 122.96(10) . . ?
O2 C14 N2 125.15(11) . . ?
O2 C14 C15 121.12(10) . . ?
N2 C14 C15 113.73(10) . . ?
N5 C15 C16 123.36(11) . . ?
N5 C15 C14 116.93(10) . . ?
C16 C15 C14 119.71(10) . . ?
C17 C16 C15 118.19(11) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C18 C17 C16 119.25(11) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 118.31(11) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
N5 C19 C18 123.31(11) . . ?
N5 C19 C20 117.82(10) . . ?
C18 C19 C20 118.82(10) . . ?
O3 C20 N3 125.38(11) . . ?
O3 C20 C19 119.97(10) . . ?
N3 C20 C19 114.61(9) . . ?
C22 C21 C26 118.90(11) . . ?
C22 C21 N3 120.26(10) . . ?
C26 C21 N3 120.84(10) . . ?
C23 C22 C21 121.10(11) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 119.92(11) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.77(11) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 121.04(12) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 119.17(10) . . ?
C25 C26 N4 115.56(10) . . ?
C21 C26 N4 125.13(10) . . ?
O4 C27 N4 125.43(10) . . ?
O4 C27 C28 120.25(10) . . ?
N4 C27 C28 114.08(10) . . ?
C29 C28 C33 117.38(10) . . ?
C29 C28 C27 116.91(10) . . ?
C33 C28 C27 125.61(10) . . ?
C30 C29 C28 121.33(12) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C31 C30 C29 120.07(12) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 119.90(11) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 119.37(12) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C28 121.96(12) . . ?
C32 C33 N7 117.48(11) . . ?
C28 C33 N7 120.55(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 N6 C1 C2 -136.17(12) . . . . ?
O6 N6 C1 C2 41.73(15) . . . . ?
O5 N6 C1 C6 41.75(15) . . . . ?
O6 N6 C1 C6 -140.35(11) . . . . ?
C6 C1 C2 C3 -0.76(17) . . . . ?
N6 C1 C2 C3 177.10(10) . . . . ?
C1 C2 C3 C4 0.55(18) . . . . ?
C2 C3 C4 C5 0.40(18) . . . . ?
C3 C4 C5 C6 -1.18(18) . . . . ?
C4 C5 C6 C1 0.97(16) . . . . ?
C4 C5 C6 C7 173.43(10) . . . . ?
C2 C1 C6 C5 0.00(17) . . . . ?
N6 C1 C6 C5 -177.82(10) . . . . ?
C2 C1 C6 C7 -172.43(10) . . . . ?
N6 C1 C6 C7 9.76(16) . . . . ?
C8 N1 C7 O1 -1.34(18) . . . . ?
C8 N1 C7 C6 -179.67(10) . . . . ?
C5 C6 C7 O1 -125.29(12) . . . . ?
C1 C6 C7 O1 46.92(16) . . . . ?
C5 C6 C7 N1 53.13(14) . . . . ?
C1 C6 C7 N1 -134.66(11) . . . . ?
C7 N1 C8 C9 -120.56(12) . . . . ?
C7 N1 C8 C13 56.92(16) . . . . ?
C13 C8 C9 C10 -3.55(18) . . . . ?
N1 C8 C9 C10 174.03(11) . . . . ?
C8 C9 C10 C11 -0.58(19) . . . . ?
C9 C10 C11 C12 2.92(19) . . . . ?
C10 C11 C12 C13 -1.09(18) . . . . ?
C11 C12 C13 C8 -3.06(17) . . . . ?
C11 C12 C13 N2 -179.67(10) . . . . ?
C9 C8 C13 C12 5.32(16) . . . . ?
N1 C8 C13 C12 -172.14(10) . . . . ?
C9 C8 C13 N2 -178.25(10) . . . . ?
N1 C8 C13 N2 4.28(17) . . . . ?
C14 N2 C13 C12 -134.83(12) . . . . ?
C14 N2 C13 C8 48.69(16) . . . . ?
C13 N2 C14 O2 -2.72(18) . . . . ?
C13 N2 C14 C15 177.03(10) . . . . ?
C19 N5 C15 C16 0.19(17) . . . . ?
C19 N5 C15 C14 179.71(9) . . . . ?
O2 C14 C15 N5 178.27(10) . . . . ?
N2 C14 C15 N5 -1.50(14) . . . . ?
O2 C14 C15 C16 -2.19(17) . . . . ?
N2 C14 C15 C16 178.04(11) . . . . ?
N5 C15 C16 C17 -2.08(19) . . . . ?
C14 C15 C16 C17 178.41(11) . . . . ?
C15 C16 C17 C18 1.7(2) . . . . ?
C16 C17 C18 C19 0.4(2) . . . . ?
C15 N5 C19 C18 2.12(16) . . . . ?
C15 N5 C19 C20 -175.14(9) . . . . ?
C17 C18 C19 N5 -2.43(19) . . . . ?
C17 C18 C19 C20 174.80(11) . . . . ?
C21 N3 C20 O3 -1.57(18) . . . . ?
C21 N3 C20 C19 176.21(10) . . . . ?
N5 C19 C20 O3 169.11(10) . . . . ?
C18 C19 C20 O3 -8.28(16) . . . . ?
N5 C19 C20 N3 -8.80(14) . . . . ?
C18 C19 C20 N3 173.81(10) . . . . ?
C20 N3 C21 C22 30.29(16) . . . . ?
C20 N3 C21 C26 -148.89(11) . . . . ?
C26 C21 C22 C23 2.92(17) . . . . ?
N3 C21 C22 C23 -176.28(11) . . . . ?
C21 C22 C23 C24 -0.17(19) . . . . ?
C22 C23 C24 C25 -2.18(19) . . . . ?
C23 C24 C25 C26 1.8(2) . . . . ?
C24 C25 C26 C21 0.99(19) . . . . ?
C24 C25 C26 N4 176.95(12) . . . . ?
C22 C21 C26 C25 -3.28(17) . . . . ?
N3 C21 C26 C25 175.92(11) . . . . ?
C22 C21 C26 N4 -178.82(11) . . . . ?
N3 C21 C26 N4 0.38(18) . . . . ?
C27 N4 C26 C25 134.06(13) . . . . ?
C27 N4 C26 C21 -50.26(18) . . . . ?
C26 N4 C27 O4 18.0(2) . . . . ?
C26 N4 C27 C28 -167.64(11) . . . . ?
O4 C27 C28 C29 85.54(14) . . . . ?
N4 C27 C28 C29 -89.12(13) . . . . ?
O4 C27 C28 C33 -90.59(15) . . . . ?
N4 C27 C28 C33 94.76(14) . . . . ?
C33 C28 C29 C30 0.17(17) . . . . ?
C27 C28 C29 C30 -176.28(11) . . . . ?
C28 C29 C30 C31 -0.31(19) . . . . ?
C29 C30 C31 C32 0.17(19) . . . . ?
C30 C31 C32 C33 0.09(19) . . . . ?
C31 C32 C33 C28 -0.23(19) . . . . ?
C31 C32 C33 N7 179.86(11) . . . . ?
C29 C28 C33 C32 0.10(17) . . . . ?
C27 C28 C33 C32 176.21(11) . . . . ?
C29 C28 C33 N7 180.00(10) . . . . ?
C27 C28 C33 N7 -3.89(18) . . . . ?
O8 N7 C33 C32 172.52(12) . . . . ?
O7 N7 C33 C32 -7.15(18) . . . . ?
O8 N7 C33 C28 -7.39(18) . . . . ?
O7 N7 C33 C28 172.95(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O2 0.893(18) 2.063(18) 2.9494(13) 171.7(15) 3_766
N2 H2N O4 0.877(17) 2.491(17) 3.3027(13) 154.3(14) .
N2 H2N N5 0.877(17) 2.197(16) 2.6560(13) 112.3(13) .
N3 H3N O4 0.850(17) 2.011(17) 2.7512(13) 145.0(15) .
N3 H3N N5 0.850(17) 2.282(16) 2.6950(14) 110.1(13) .
N4 H4N O3 0.861(18) 1.966(18) 2.8260(13) 175.7(16) 4_565

_refine_diff_density_max         0.229
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.039

_shelxl_version_number           2014/6

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMSO-d6'
####################################################################### 
# 
# 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_5-TBAF
_database_code_depnum_ccdc_archive 'CCDC 1552173'
_audit_update_record             
;
2017-08-04 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            
'N2-(2-benzamidophenyl)-N6-phenylpyridine-2,6-dicarboxamide tetra-butyl ammonium fluoride complex'
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 N4 O3, C16 H36 N, F'
_chemical_formula_sum            'C42 H56 F N5 O3'
_chemical_formula_weight         697.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.94745(5)
_cell_length_b                   15.10359(11)
_cell_length_c                   14.92421(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.1554(6)
_cell_angle_gamma                90
_cell_volume                     1937.19(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    46667
_cell_measurement_theta_min      5.1150
_cell_measurement_theta_max      76.5380

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    0.628
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            77272
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.252
_diffrn_reflns_theta_max         76.827
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4229
_reflns_number_gt                3951
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+0.3902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4229
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
F1 F 0.02850(8) 0.7500 0.26427(5) 0.03494(18) Uani 1 2 d S T P . .
O2 O 0.23408(9) 0.95079(5) 0.07326(5) 0.04651(19) Uani 1 1 d . . . . .
N2 N 0.11458(9) 0.84276(5) 0.13532(5) 0.03236(18) Uani 1 1 d . . . . .
H2N H 0.0937(13) 0.8191(8) 0.1869(8) 0.039 Uiso 1 1 d . U . . .
O1 O 0.2317(2) 0.95554(12) 0.53597(10) 0.0548(4) Uani 0.5 1 d . . P A -1
N1 N 0.10444(17) 0.85004(11) 0.43212(10) 0.0313(3) Uani 0.5 1 d . . P A -1
H1N H 0.089(3) 0.8282(15) 0.3731(16) 0.038 Uiso 0.5 1 d . U P B -1
C11 C 0.1939(2) 0.92283(14) 0.45808(13) 0.0385(4) Uani 0.5 1 d . . P A -1
N5 N 0.20826(11) 0.92644(6) 0.30578(8) 0.0452(2) Uani 0.5 1 d . . P A 1
C1 C 0.20826(11) 0.92644(6) 0.30578(8) 0.0452(2) Uani 0.5 1 d . . P A 2
H1 H 0.1408 0.8767 0.2966 0.054 Uiso 0.5 1 calc R U P A 2
C2 C 0.25874(15) 0.96522(8) 0.39152(10) 0.0546(3) Uani 1 1 d . . . . .
H2A H 0.2256 0.9418 0.4419 0.066 Uiso 0.5 1 calc R U P A 2
C3 C 0.35711(17) 1.03783(8) 0.40675(9) 0.0565(3) Uani 1 1 d . . . . .
H3 H 0.3901 1.0645 0.4667 0.068 Uiso 1 1 calc R U . . .
C4 C 0.40646(15) 1.07083(8) 0.33366(9) 0.0529(3) Uani 1 1 d . . . . .
H4 H 0.4756 1.1199 0.3430 0.063 Uiso 1 1 calc R U . . .
C5 C 0.35454(13) 1.03201(7) 0.24661(8) 0.0436(2) Uani 1 1 d . . . . .
H5 H 0.3864 1.0546 0.1954 0.052 Uiso 1 1 calc R U . . .
C6 C 0.25497(11) 0.95938(6) 0.23497(7) 0.0372(2) Uani 1 1 d . . . . .
C7 C 0.19940(11) 0.91773(6) 0.14007(7) 0.0357(2) Uani 1 1 d . . . . .
C8 C 0.04796(10) 0.79647(6) 0.05090(6) 0.03036(19) Uani 1 1 d . . . . .
C9 C -0.02328(11) 0.84192(7) -0.03141(6) 0.0379(2) Uani 1 1 d . . . . .
H9 H -0.0253 0.9048 -0.0316 0.046 Uiso 1 1 calc R U . . .
C10 C -0.09090(11) 0.79579(8) -0.11255(7) 0.0431(2) Uani 1 1 d . . . . .
H10 H -0.1376 0.8271 -0.1685 0.052 Uiso 1 1 calc R U . . .
C28 C 0.0435(7) 0.8014(4) 0.4928(4) 0.0322(9) Uani 0.5 1 d . . P A -1
C33 C 0.0101(7) 0.7127(4) 0.4732(4) 0.0375(10) Uani 0.5 1 d . . P A -1
H33 H 0.0320 0.6877 0.4198 0.045 Uiso 0.5 1 calc R U P A -1
C32 C -0.0535(4) 0.65916(19) 0.5278(2) 0.0503(6) Uani 0.5 1 d . . P A -1
H32 H -0.0769 0.5990 0.5112 0.060 Uiso 0.5 1 calc R U P A -1
C31 C -0.0826(7) 0.6935(4) 0.6066(3) 0.0477(10) Uani 0.5 1 d . . P A -1
H31 H -0.1217 0.6568 0.6466 0.057 Uiso 0.5 1 calc R U P A -1
C30 C -0.0544(7) 0.7817(4) 0.6267(4) 0.0468(12) Uani 0.5 1 d . . P A -1
H30 H -0.0779 0.8061 0.6798 0.056 Uiso 0.5 1 calc R U P A -1
C29 C 0.0082(3) 0.83646(18) 0.57069(17) 0.0403(5) Uani 0.5 1 d . . P A -1
H29 H 0.0265 0.8973 0.5858 0.048 Uiso 0.5 1 calc R U P A -1
N7 N 0.59788(12) 0.7500 0.12433(7) 0.0334(2) Uani 1 2 d S T P . .
C34A C 0.6982(9) 0.6752(7) 0.1271(7) 0.0324(14) Uani 0.5 1 d . . P C -1
H34A H 0.7900 0.6790 0.1823 0.039 Uiso 0.5 1 calc R U P C -1
H34B H 0.7348 0.6737 0.0704 0.039 Uiso 0.5 1 calc R U P C -1
C34B C 0.6989(9) 0.8355(7) 0.1195(7) 0.0378(19) Uani 0.5 1 d . . P C -1
H34C H 0.7818 0.8376 0.1793 0.045 Uiso 0.5 1 calc R U P C -1
H34D H 0.7515 0.8234 0.0705 0.045 Uiso 0.5 1 calc R U P C -1
C35A C 0.5998(3) 0.58829(18) 0.1328(2) 0.0395(6) Uani 0.5 1 d . . P C -1
H35A H 0.5589 0.5918 0.1879 0.047 Uiso 0.5 1 calc R U P C -1
H35B H 0.5103 0.5839 0.0764 0.047 Uiso 0.5 1 calc R U P C -1
C36A C 0.7030(4) 0.5063(3) 0.1404(3) 0.0471(7) Uani 0.5 1 d . . P C -1
H36A H 0.6353 0.4534 0.1259 0.057 Uiso 0.5 1 calc R U P C -1
H36B H 0.7600 0.5104 0.0924 0.057 Uiso 0.5 1 calc R U P C -1
C35B C 0.6375(3) 0.92475(19) 0.1027(2) 0.0444(6) Uani 0.5 1 d . . P C -1
H35C H 0.5587 0.9337 0.1370 0.053 Uiso 0.5 1 calc R U P C -1
H35D H 0.5852 0.9321 0.0353 0.053 Uiso 0.5 1 calc R U P C -1
C36B C 0.7637(4) 0.9945(3) 0.1331(3) 0.0497(8) Uani 0.5 1 d . . P C -1
H36C H 0.7222 1.0526 0.1068 0.060 Uiso 0.5 1 calc R U P C -1
H36D H 0.8519 0.9792 0.1081 0.060 Uiso 0.5 1 calc R U P C -1
C37A C 0.8171(9) 0.4932(5) 0.2321(6) 0.063(2) Uani 0.5 1 d . . P C -1
H37A H 0.8752 0.5482 0.2514 0.095 Uiso 0.5 1 calc R U P C -1
H37B H 0.8894 0.4458 0.2275 0.095 Uiso 0.5 1 calc R U P C -1
H37C H 0.7624 0.4769 0.2782 0.095 Uiso 0.5 1 calc R U P C -1
C37B C 0.8221(8) 1.0016(5) 0.2396(6) 0.066(3) Uani 0.5 1 d . . P C -1
H37D H 0.8790 0.9476 0.2650 0.099 Uiso 0.5 1 calc R U P C -1
H37E H 0.7332 1.0089 0.2653 0.099 Uiso 0.5 1 calc R U P C -1
H37F H 0.8914 1.0528 0.2567 0.099 Uiso 0.5 1 calc R U P C -1
C42 C 0.45407(15) 0.7500 0.04105(9) 0.0369(3) Uani 1 2 d S T P C .
H42A H 0.3910 0.6972 0.0454 0.044 Uiso 0.5 1 calc R U P . .
H42B H 0.3910 0.8028 0.0454 0.044 Uiso 0.5 1 calc R U P . .
C43 C 0.48464(15) 0.7500 -0.05357(9) 0.0374(3) Uani 1 2 d S T P . .
H43A H 0.5461 0.6969 -0.0595 0.045 Uiso 0.5 1 calc R U P C .
H43B H 0.5461 0.8031 -0.0595 0.045 Uiso 0.5 1 calc R U P . .
C44 C 0.33260(17) 0.7500 -0.13100(10) 0.0382(3) Uani 1 2 d S T P C .
H44A H 0.2713 0.6970 -0.1245 0.046 Uiso 0.5 1 calc R U P . .
H44B H 0.2713 0.8030 -0.1245 0.046 Uiso 0.5 1 calc R U P . .
C45 C 0.3584(2) 0.7500 -0.22662(11) 0.0584(4) Uani 1 2 d S T P . .
H45A H 0.2596 0.7383 -0.2737 0.088 Uiso 0.5 1 calc R U P C .
H45B H 0.4338 0.7038 -0.2297 0.088 Uiso 0.5 1 calc R U P . .
H45C H 0.3986 0.8078 -0.2386 0.088 Uiso 0.5 1 calc R U P . .
C46 C 0.54027(19) 0.76794(13) 0.21060(11) 0.0324(7) Uani 0.5 1 d . . P C -1
H46A H 0.4483 0.7302 0.2072 0.039 Uiso 0.5 1 calc R U P C -1
H46B H 0.5066 0.8305 0.2093 0.039 Uiso 0.5 1 calc R U P C -1
C47 C 0.66401(16) 0.7500 0.30370(10) 0.0441(4) Uani 1 2 d S T P . .
H47A H 0.7159 0.8067 0.3269 0.053 Uiso 0.5 1 calc R U P C -1
H47B H 0.7439 0.7102 0.2913 0.053 Uiso 0.5 1 calc R U P C -1
C48 C 0.6033(2) 0.70759(14) 0.38358(13) 0.0383(4) Uani 0.5 1 d . . P C -1
H48A H 0.5663 0.6466 0.3659 0.046 Uiso 0.5 1 calc R U P C -1
H48B H 0.6894 0.7045 0.4419 0.046 Uiso 0.5 1 calc R U P C -1
C49 C 0.4724(2) 0.7624(9) 0.39951(15) 0.054(2) Uani 0.5 1 d . . P C -1
H49A H 0.3802 0.7561 0.3460 0.080 Uiso 0.5 1 calc R U P C -1
H49B H 0.5038 0.8247 0.4068 0.080 Uiso 0.5 1 calc R U P C -1
H49C H 0.4479 0.7419 0.4561 0.080 Uiso 0.5 1 calc R U P C -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C7 1.2295(12) . ?
N2 C7 1.3540(13) . ?
N2 C8 1.4190(11) . ?
N2 H2N 0.914(12) . ?
O1 C11 1.221(2) . ?
N1 C11 1.352(3) . ?
N1 C28 1.390(7) . ?
N1 H1N 0.91(2) . ?
C11 C2 1.433(2) . ?
N5 C6 1.3360(14) . ?
N5 C2 1.3648(17) . ?
C1 C6 1.3360(14) . ?
C1 C2 1.3648(17) . ?
C1 H1 0.9500 . ?
C2 C3 1.3849(17) . ?
C2 H2A 0.9500 . ?
C3 C4 1.3788(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3826(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.3933(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.5023(14) . ?
C8 C9 1.3967(13) . ?
C8 C8 1.4037(19) 4_575 ?
C9 C10 1.3820(14) . ?
C9 H9 0.9500 . ?
C10 C10 1.383(2) 4_575 ?
C10 H10 0.9500 . ?
C28 C33 1.385(4) . ?
C28 C29 1.392(7) . ?
C33 C32 1.379(7) . ?
C33 H33 0.9500 . ?
C32 C31 1.376(6) . ?
C32 H32 0.9500 . ?
C31 C30 1.372(5) . ?
C31 H31 0.9500 . ?
C30 C29 1.399(6) . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
N7 C34A 1.436(11) . ?
N7 C42 1.5200(16) . ?
N7 C46 1.5382(18) . ?
N7 C34B 1.589(11) . ?
C34A C35A 1.596(9) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34B C35B 1.451(11) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35A C36A 1.530(4) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.475(9) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C35B C36B 1.518(4) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.533(9) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C42 C43 1.5113(18) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.5203(19) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.508(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.541(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.577(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.506(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N2 C8 123.32(8) . . ?
C7 N2 H2N 121.7(7) . . ?
C8 N2 H2N 114.9(7) . . ?
C11 N1 C28 123.5(2) . . ?
C11 N1 H1N 119.2(14) . . ?
C28 N1 H1N 117.1(15) . . ?
O1 C11 N1 125.93(18) . . ?
O1 C11 C2 114.90(18) . . ?
N1 C11 C2 119.11(16) . . ?
C6 N5 C2 119.15(10) . . ?
C6 C1 C2 119.15(10) . . ?
C6 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C1 C2 C3 121.54(11) . . ?
N5 C2 C3 121.54(11) . . ?
N5 C2 C11 111.47(12) . . ?
C3 C2 C11 126.97(14) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C4 C3 C2 119.03(11) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.48(11) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 119.15(10) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 121.63(10) . . ?
N5 C6 C5 121.63(10) . . ?
C1 C6 C7 119.71(9) . . ?
N5 C6 C7 119.71(9) . . ?
C5 C6 C7 118.66(9) . . ?
O2 C7 N2 124.15(9) . . ?
O2 C7 C6 120.17(9) . . ?
N2 C7 C6 115.66(8) . . ?
C9 C8 C8 119.44(6) . 4_575 ?
C9 C8 N2 120.99(9) . . ?
C8 C8 N2 119.52(5) 4_575 . ?
C10 C9 C8 120.28(10) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C10 120.27(6) . 4_575 ?
C9 C10 H10 119.9 . . ?
C10 C10 H10 119.9 4_575 . ?
C33 C28 N1 118.3(7) . . ?
C33 C28 C29 117.3(8) . . ?
N1 C28 C29 124.3(4) . . ?
C32 C33 C28 122.9(8) . . ?
C32 C33 H33 118.6 . . ?
C28 C33 H33 118.6 . . ?
C31 C32 C33 119.4(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C30 C31 C32 119.0(6) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C30 C29 121.6(7) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C28 C29 C30 119.7(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C34A N7 C42 113.8(4) . . ?
C34A N7 C46 117.8(3) . . ?
C42 N7 C46 106.25(10) . . ?
C34A N7 C34B 106.35(12) . . ?
C42 N7 C34B 109.0(4) . . ?
C46 N7 C34B 102.9(3) . . ?
N7 C34A C35A 107.4(5) . . ?
N7 C34A H34A 110.2 . . ?
C35A C34A H34A 110.2 . . ?
N7 C34A H34B 110.2 . . ?
C35A C34A H34B 110.2 . . ?
H34A C34A H34B 108.5 . . ?
C35B C34B N7 124.8(5) . . ?
C35B C34B H34C 106.1 . . ?
N7 C34B H34C 106.1 . . ?
C35B C34B H34D 106.1 . . ?
N7 C34B H34D 106.1 . . ?
H34C C34B H34D 106.3 . . ?
C36A C35A C34A 109.8(4) . . ?
C36A C35A H35A 109.7 . . ?
C34A C35A H35A 109.7 . . ?
C36A C35A H35B 109.7 . . ?
C34A C35A H35B 109.7 . . ?
H35A C35A H35B 108.2 . . ?
C37A C36A C35A 115.1(4) . . ?
C37A C36A H36A 108.5 . . ?
C35A C36A H36A 108.5 . . ?
C37A C36A H36B 108.5 . . ?
C35A C36A H36B 108.5 . . ?
H36A C36A H36B 107.5 . . ?
C34B C35B C36B 112.3(4) . . ?
C34B C35B H35C 109.1 . . ?
C36B C35B H35C 109.1 . . ?
C34B C35B H35D 109.1 . . ?
C36B C35B H35D 109.1 . . ?
H35C C35B H35D 107.9 . . ?
C35B C36B C37B 111.6(4) . . ?
C35B C36B H36C 109.3 . . ?
C37B C36B H36C 109.3 . . ?
C35B C36B H36D 109.3 . . ?
C37B C36B H36D 109.3 . . ?
H36C C36B H36D 108.0 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C43 C42 N7 115.59(10) . . ?
C43 C42 H42A 108.4 . . ?
N7 C42 H42A 108.4 . . ?
C43 C42 H42B 108.4 . . ?
N7 C42 H42B 108.4 . . ?
H42A C42 H42B 107.4 . . ?
C42 C43 C44 110.73(11) . . ?
C42 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C45 C44 C43 112.28(13) . . ?
C45 C44 H44A 109.1 . . ?
C43 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N7 C46 C47 113.56(12) . . ?
N7 C46 H46A 108.9 . . ?
C47 C46 H46A 108.9 . . ?
N7 C46 H46B 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C46 C47 C48 116.16(12) . . ?
C46 C47 H47A 108.2 . . ?
C48 C47 H47A 108.2 . . ?
C46 C47 H47B 108.2 . . ?
C48 C47 H47B 108.2 . . ?
H47A C47 H47B 107.4 . . ?
C49 C48 C47 110.0(3) . . ?
C49 C48 H48A 109.7 . . ?
C47 C48 H48A 109.7 . . ?
C49 C48 H48B 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 N1 C11 O1 -0.6(4) . . . . ?
C28 N1 C11 C2 176.3(3) . . . . ?
C6 C1 C2 C3 0.01(19) . . . . ?
C6 N5 C2 C3 0.01(19) . . . . ?
C6 N5 C2 C11 178.44(12) . . . . ?
O1 C11 C2 N5 -178.47(17) . . . . ?
N1 C11 C2 N5 4.3(2) . . . . ?
O1 C11 C2 C3 -0.1(3) . . . . ?
N1 C11 C2 C3 -177.38(15) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
N5 C2 C3 C4 -0.8(2) . . . . ?
C11 C2 C3 C4 -178.99(16) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C3 C4 C5 C6 -0.91(19) . . . . ?
C2 C1 C6 C5 0.35(16) . . . . ?
C2 C1 C6 C7 -179.57(10) . . . . ?
C2 N5 C6 C5 0.35(16) . . . . ?
C2 N5 C6 C7 -179.57(10) . . . . ?
C4 C5 C6 C1 0.11(16) . . . . ?
C4 C5 C6 N5 0.11(16) . . . . ?
C4 C5 C6 C7 -179.97(10) . . . . ?
C8 N2 C7 O2 -3.88(14) . . . . ?
C8 N2 C7 C6 177.60(8) . . . . ?
C1 C6 C7 O2 175.59(9) . . . . ?
N5 C6 C7 O2 175.59(9) . . . . ?
C5 C6 C7 O2 -4.34(14) . . . . ?
C1 C6 C7 N2 -5.83(13) . . . . ?
N5 C6 C7 N2 -5.83(13) . . . . ?
C5 C6 C7 N2 174.25(9) . . . . ?
C7 N2 C8 C9 -41.56(12) . . . . ?
C7 N2 C8 C8 141.07(7) . . . 4_575 ?
C8 C8 C9 C10 -1.08(10) 4_575 . . . ?
N2 C8 C9 C10 -178.45(8) . . . . ?
C8 C9 C10 C10 1.09(11) . . . 4_575 ?
C11 N1 C28 C33 -154.1(4) . . . . ?
C11 N1 C28 C29 28.3(6) . . . . ?
N1 C28 C33 C32 -178.7(3) . . . . ?
C29 C28 C33 C32 -0.9(9) . . . . ?
C28 C33 C32 C31 -1.5(8) . . . . ?
C33 C32 C31 C30 3.0(9) . . . . ?
C32 C31 C30 C29 -2.2(10) . . . . ?
C33 C28 C29 C30 1.7(7) . . . . ?
N1 C28 C29 C30 179.3(4) . . . . ?
C31 C30 C29 C28 -0.2(8) . . . . ?
C42 N7 C34A C35A -60.4(6) . . . . ?
C46 N7 C34A C35A 64.9(7) . . . . ?
C34B N7 C34A C35A 179.6(7) . . . . ?
C34A N7 C34B C35B 171.1(10) . . . . ?
C42 N7 C34B C35B 48.0(8) . . . . ?
C46 N7 C34B C35B -64.5(8) . . . . ?
N7 C34A C35A C36A -177.5(5) . . . . ?
C34A C35A C36A C37A 74.1(6) . . . . ?
N7 C34B C35B C36B 161.0(5) . . . . ?
C34B C35B C36B C37B -72.6(6) . . . . ?
C34A N7 C42 C43 -59.3(3) . . . . ?
C46 N7 C42 C43 169.43(8) . . . . ?
C34B N7 C42 C43 59.2(3) . . . . ?
N7 C42 C43 C44 180.000(0) . . . . ?
C42 C43 C44 C45 180.000(0) . . . . ?
C34A N7 C46 C47 38.2(4) . . . . ?
C42 N7 C46 C47 167.15(9) . . . . ?
C34B N7 C46 C47 -78.4(4) . . . . ?
N7 C46 C47 C48 -142.31(13) . . . . ?
C46 C47 C48 C49 -53.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N F1 0.914(12) 1.772(12) 2.6617(10) 163.9(11) .
N1 H1N F1 0.91(2) 1.96(2) 2.8413(16) 162(2) .

_refine_diff_density_max         0.206
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.031

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_6-TBAF
_database_code_depnum_ccdc_archive 'CCDC 1552176'
_audit_update_record             
;
2017-08-04 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            
'N1,N3-bis(2-benzamidophenyl)isophthalamide tetra-butyl ammonium fluoride complex'
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 N4 O4, C16 H36 N, C3 H7 N O, F'
_chemical_formula_sum            'C53 H69 F N6 O5'
_chemical_formula_weight         889.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   13.9902(3)
_cell_length_b                   34.5843(10)
_cell_length_c                   21.6729(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.757(2)
_cell_angle_gamma                90
_cell_volume                     10227.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    15995
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             3824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.615
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8868
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_process_details   
;
Denzo (otwinowski, Borek, Majewski & Minor, 2003) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28492
_diffrn_reflns_av_unetI/netI     0.1972
_diffrn_reflns_av_R_equivalents  0.1553
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.090
_diffrn_reflns_theta_max         66.802
_diffrn_reflns_theta_full        66.802
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measured_fraction_theta_full 0.864
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_Laue_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_point_group_measured_fraction_full 0.784
_reflns_number_total             28492
_reflns_number_gt                12687
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_max     0.702
_reflns_Friedel_fraction_full    0.702

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+41.6607P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3365 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         28492
_refine_ls_number_parameters     2312
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2572
_refine_ls_R_factor_gt           0.1170
_refine_ls_wR_factor_ref         0.2890
_refine_ls_wR_factor_gt          0.2164
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_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
F1 F 0.3438(7) 0.2013(3) 0.6121(4) 0.043(3) Uani 1 1 d . . . . .
F2 F 0.4019(7) -0.0208(3) 0.6292(4) 0.041(3) Uani 1 1 d . . . . .
F3 F 0.1075(6) 0.4755(3) 0.8672(4) 0.036(3) Uani 1 1 d . . . . .
F4 F 0.1564(7) 0.6971(3) 0.8954(4) 0.040(3) Uani 1 1 d . . . . .
O100 O 0.1337(9) 0.2915(4) 0.6960(6) 0.048(3) Uani 1 1 d . . . . .
N100 N 0.2538(11) 0.2533(4) 0.6750(7) 0.036(4) Uani 1 1 d . . . . .
H10N H 0.2699 0.2376 0.6469 0.044 Uiso 1 1 calc R U . . .
C101 C 0.1312(15) 0.2416(6) 0.5498(9) 0.051(6) Uani 1 1 d . . . . .
H101 H 0.1990 0.2366 0.5538 0.061 Uiso 1 1 calc R U . . .
N101 N 0.3580(10) 0.1906(4) 0.7369(7) 0.037(4) Uani 1 1 d . . . . .
H11N H 0.3561 0.1867 0.6965 0.044 Uiso 1 1 calc R U . . .
O101 O 0.3432(9) 0.1627(3) 0.8296(5) 0.041(3) Uani 1 1 d . . . . .
C102 C 0.0654(14) 0.2311(6) 0.4948(10) 0.053(6) Uani 1 1 d . . . . .
H102 H 0.0885 0.2202 0.4606 0.063 Uiso 1 1 calc R U . . .
N102 N 0.3852(11) -0.0131(4) 0.7498(6) 0.037(4) Uani 1 1 d . . . . .
H12N H 0.3981 -0.0080 0.7127 0.045 Uiso 1 1 calc R U . . .
O102 O 0.3450(9) 0.0148(4) 0.8365(5) 0.045(3) Uani 1 1 d . . . . .
C103 C -0.0325(15) 0.2365(6) 0.4897(9) 0.053(6) Uani 1 1 d . . . . .
H103 H -0.0777 0.2276 0.4531 0.064 Uiso 1 1 calc R U . . .
N103 N 0.2857(12) -0.0693(4) 0.6753(6) 0.040(4) Uani 1 1 d . . . . .
H13N H 0.3130 -0.0597 0.6458 0.048 Uiso 1 1 calc R U . . .
O103 O 0.1435(10) -0.0913(4) 0.6974(6) 0.062(4) Uani 1 1 d . . . . .
C104 C -0.0660(16) 0.2545(7) 0.5366(10) 0.063(7) Uani 1 1 d . . . . .
H104 H -0.1341 0.2596 0.5312 0.076 Uiso 1 1 calc R U . . .
C105 C -0.0024(15) 0.2654(7) 0.5915(11) 0.061(6) Uani 1 1 d . . . . .
H105 H -0.0268 0.2772 0.6246 0.073 Uiso 1 1 calc R U . . .
C106 C 0.0993(14) 0.2591(5) 0.5989(8) 0.039(5) Uani 1 1 d . . . . .
C107 C 0.1617(14) 0.2687(6) 0.6595(9) 0.036(5) Uani 1 1 d . . . . .
C108 C 0.3263(15) 0.2595(6) 0.7310(8) 0.037(5) Uani 1 1 d . . . . .
C109 C 0.3454(13) 0.2956(6) 0.7571(8) 0.037(5) Uani 1 1 d . . . . .
H109 H 0.3073 0.3169 0.7378 0.044 Uiso 1 1 calc R U . . .
C110 C 0.4203(14) 0.3021(6) 0.8118(9) 0.045(6) Uani 1 1 d . . . . .
H110 H 0.4339 0.3273 0.8291 0.054 Uiso 1 1 calc R U . . .
C111 C 0.4721(15) 0.2704(7) 0.8385(9) 0.052(6) Uani 1 1 d . . . . .
H111 H 0.5227 0.2737 0.8754 0.062 Uiso 1 1 calc R U . . .
C112 C 0.4530(14) 0.2341(6) 0.8137(9) 0.039(5) Uani 1 1 d . . . . .
H112 H 0.4918 0.2129 0.8328 0.047 Uiso 1 1 calc R U . . .
C113 C 0.3780(14) 0.2277(6) 0.7611(8) 0.039(5) Uani 1 1 d . . . . .
C114 C 0.3409(13) 0.1596(5) 0.7730(9) 0.037(5) Uani 1 1 d . . . . .
C115 C 0.3181(12) 0.1230(5) 0.7372(8) 0.029(4) Uani 1 1 d . . . . .
C116 C 0.2776(14) 0.1209(5) 0.6734(9) 0.042(5) Uani 1 1 d . . . . .
H116 H 0.2624 0.1439 0.6494 0.050 Uiso 1 1 calc R U . . .
C117 C 0.2579(14) 0.0837(6) 0.6428(9) 0.048(5) Uani 1 1 d . . . . .
H117 H 0.2274 0.0821 0.5991 0.057 Uiso 1 1 calc R U . . .
C118 C 0.2843(13) 0.0508(6) 0.6780(8) 0.039(5) Uani 1 1 d . . . . .
H118 H 0.2739 0.0262 0.6581 0.047 Uiso 1 1 calc R U . . .
C119 C 0.3265(13) 0.0531(5) 0.7430(7) 0.031(4) Uani 1 1 d . . . . .
C120 C 0.3394(12) 0.0884(6) 0.7728(8) 0.035(5) Uani 1 1 d . . . . .
H120 H 0.3626 0.0897 0.8174 0.043 Uiso 1 1 calc R U . . .
C121 C 0.3540(12) 0.0165(6) 0.7820(8) 0.035(5) Uani 1 1 d . . . . .
C122 C 0.3984(14) -0.0521(6) 0.7730(9) 0.040(5) Uani 1 1 d . . . . .
C123 C 0.4628(14) -0.0603(6) 0.8299(9) 0.045(5) Uani 1 1 d . . . . .
H123 H 0.4988 -0.0403 0.8548 0.054 Uiso 1 1 calc R U . . .
C124 C 0.4728(14) -0.0988(6) 0.8492(9) 0.045(5) Uani 1 1 d . . . . .
H124 H 0.5154 -0.1054 0.8882 0.054 Uiso 1 1 calc R U . . .
C125 C 0.4213(14) -0.1270(6) 0.8120(9) 0.042(5) Uani 1 1 d . . . . .
H125 H 0.4284 -0.1530 0.8260 0.050 Uiso 1 1 calc R U . . .
C126 C 0.3589(14) -0.1188(6) 0.7543(9) 0.045(5) Uani 1 1 d . . . . .
H126 H 0.3252 -0.1389 0.7285 0.054 Uiso 1 1 calc R U . . .
C127 C 0.3474(13) -0.0806(6) 0.7356(8) 0.035(5) Uani 1 1 d . . . . .
C128 C 0.1861(17) -0.0733(6) 0.6634(9) 0.045(6) Uani 1 1 d . . . . .
C129 C 0.1319(14) -0.0524(6) 0.6049(8) 0.043(5) Uani 1 1 d . . . . .
C130 C 0.1729(15) -0.0409(6) 0.5551(8) 0.047(5) Uani 1 1 d . . . . .
H130 H 0.2393 -0.0471 0.5559 0.056 Uiso 1 1 calc R U . . .
C131 C 0.1205(16) -0.0210(6) 0.5055(9) 0.054(6) Uani 1 1 d . . . . .
H131 H 0.1488 -0.0138 0.4712 0.065 Uiso 1 1 calc R U . . .
C132 C 0.0259(16) -0.0114(7) 0.5056(10) 0.076(7) Uani 1 1 d . . . . .
H132 H -0.0116 0.0020 0.4701 0.092 Uiso 1 1 calc R U . . .
C133 C -0.0166(17) -0.0202(8) 0.5545(11) 0.085(8) Uani 1 1 d . . . . .
H133 H -0.0810 -0.0115 0.5544 0.102 Uiso 1 1 calc R U . . .
C134 C 0.0353(15) -0.0422(8) 0.6049(10) 0.077(8) Uani 1 1 d . . . . .
H134 H 0.0056 -0.0501 0.6382 0.092 Uiso 1 1 calc R U . . .
O200 O 0.5601(9) 0.2873(3) 0.5217(5) 0.043(3) Uani 1 1 d . . . . .
N200 N 0.4376(11) 0.2539(5) 0.5517(7) 0.043(4) Uani 1 1 d . . . . .
H20N H 0.4193 0.2421 0.5832 0.051 Uiso 1 1 calc R U . . .
N201 N 0.3516(11) 0.1893(4) 0.4881(6) 0.039(4) Uani 1 1 d . . . . .
H21N H 0.3441 0.1853 0.5269 0.047 Uiso 1 1 calc R U . . .
O201 O 0.3896(9) 0.1611(4) 0.4028(5) 0.045(3) Uani 1 1 d . . . . .
C201 C 0.6995(15) 0.2613(6) 0.6236(10) 0.054(6) Uani 1 1 d . . . . .
H201 H 0.7200 0.2761 0.5919 0.065 Uiso 1 1 calc R U . . .
O202 O 0.4440(9) 0.0155(4) 0.4201(5) 0.044(3) Uani 1 1 d . . . . .
C202 C 0.7690(18) 0.2469(7) 0.6760(11) 0.066(7) Uani 1 1 d . . . . .
H202 H 0.8364 0.2521 0.6784 0.079 Uiso 1 1 calc R U . . .
N202 N 0.4073(11) -0.0121(4) 0.5077(6) 0.039(4) Uani 1 1 d . . . . .
H22N H 0.3997 -0.0076 0.5463 0.046 Uiso 1 1 calc R U . . .
O203 O 0.6382(10) -0.1100(4) 0.5647(6) 0.055(4) Uani 1 1 d . . . . .
N203 N 0.5081(11) -0.0731(5) 0.5784(7) 0.037(4) Uani 1 1 d . . . . .
H23N H 0.4858 -0.0579 0.6046 0.044 Uiso 1 1 calc R U . . .
C203 C 0.7447(15) 0.2264(7) 0.7222(9) 0.056(6) Uani 1 1 d . . . . .
H203 H 0.7929 0.2161 0.7562 0.067 Uiso 1 1 calc R U . . .
C204 C 0.6432(17) 0.2206(7) 0.7181(10) 0.067(7) Uani 1 1 d . . . . .
H204 H 0.6226 0.2078 0.7517 0.081 Uiso 1 1 calc R U . . .
C205 C 0.5729(15) 0.2333(6) 0.6662(9) 0.048(5) Uani 1 1 d . . . . .
H205 H 0.5057 0.2278 0.6636 0.057 Uiso 1 1 calc R U . . .
C206 C 0.6003(14) 0.2536(6) 0.6191(9) 0.041(5) Uani 1 1 d . . . . .
C207 C 0.5315(14) 0.2669(6) 0.5597(9) 0.037(5) Uani 1 1 d . . . . .
C208 C 0.3675(13) 0.2591(6) 0.4923(8) 0.039(5) Uani 1 1 d . . . . .
C209 C 0.3427(15) 0.2955(6) 0.4685(9) 0.044(5) Uani 1 1 d . . . . .
H209 H 0.3719 0.3177 0.4905 0.053 Uiso 1 1 calc R U . . .
C210 C 0.2738(15) 0.2991(6) 0.4114(9) 0.050(5) Uani 1 1 d . . . . .
H210 H 0.2571 0.3241 0.3943 0.061 Uiso 1 1 calc R U . . .
C211 C 0.2294(15) 0.2669(6) 0.3795(9) 0.054(6) Uani 1 1 d . . . . .
H211 H 0.1810 0.2694 0.3414 0.065 Uiso 1 1 calc R U . . .
C212 C 0.2588(14) 0.2305(6) 0.4056(8) 0.045(5) Uani 1 1 d . . . . .
H212 H 0.2307 0.2080 0.3837 0.054 Uiso 1 1 calc R U . . .
C213 C 0.3256(14) 0.2264(6) 0.4608(8) 0.034(5) Uani 1 1 d . . . . .
C214 C 0.3873(14) 0.1596(5) 0.4585(8) 0.039(5) Uani 1 1 d . . . . .
C215 C 0.4198(13) 0.1259(5) 0.5001(8) 0.031(4) Uani 1 1 d . . . . .
C216 C 0.4556(14) 0.1279(6) 0.5635(8) 0.042(5) Uani 1 1 d . . . . .
H216 H 0.4615 0.1524 0.5835 0.050 Uiso 1 1 calc R U . . .
C217 C 0.4839(15) 0.0950(6) 0.6004(8) 0.052(6) Uani 1 1 d . . . . .
H217 H 0.5086 0.0975 0.6447 0.062 Uiso 1 1 calc R U . . .
C218 C 0.4764(14) 0.0601(6) 0.5735(9) 0.047(5) Uani 1 1 d . . . . .
H218 H 0.4955 0.0378 0.5987 0.056 Uiso 1 1 calc R U . . .
C219 C 0.4394(13) 0.0562(5) 0.5060(8) 0.034(5) Uani 1 1 d . . . . .
C220 C 0.4154(12) 0.0897(5) 0.4710(8) 0.035(5) Uani 1 1 d . . . . .
H220 H 0.3956 0.0881 0.4262 0.042 Uiso 1 1 calc R U . . .
C221 C 0.4305(12) 0.0178(6) 0.4748(8) 0.034(4) Uani 1 1 d . . . . .
C222 C 0.3940(14) -0.0509(5) 0.4845(8) 0.036(5) Uani 1 1 d . . . . .
C223 C 0.3310(13) -0.0580(6) 0.4269(8) 0.039(5) Uani 1 1 d . . . . .
H223 H 0.2978 -0.0371 0.4028 0.046 Uiso 1 1 calc R U . . .
C224 C 0.3157(14) -0.0963(6) 0.4036(9) 0.046(5) Uani 1 1 d . . . . .
H224 H 0.2706 -0.1021 0.3650 0.056 Uiso 1 1 calc R U . . .
C225 C 0.3694(13) -0.1245(6) 0.4396(10) 0.043(5) Uani 1 1 d . . . . .
H225 H 0.3624 -0.1502 0.4235 0.051 Uiso 1 1 calc R U . . .
C226 C 0.4325(14) -0.1190(5) 0.4970(9) 0.041(5) Uani 1 1 d . . . . .
H226 H 0.4658 -0.1400 0.5205 0.049 Uiso 1 1 calc R U . . .
C227 C 0.4456(14) -0.0817(6) 0.5191(8) 0.034(5) Uani 1 1 d . . . . .
C228 C 0.6012(15) -0.0872(6) 0.5970(9) 0.040(5) Uani 1 1 d . . . . .
C229 C 0.6601(14) -0.0706(5) 0.6575(8) 0.037(5) Uani 1 1 d . . . . .
C230 C 0.6209(16) -0.0535(6) 0.7043(9) 0.049(6) Uani 1 1 d . . . . .
H230 H 0.5516 -0.0522 0.6980 0.059 Uiso 1 1 calc R U . . .
C231 C 0.6774(15) -0.0382(7) 0.7598(9) 0.065(7) Uani 1 1 d . . . . .
H231 H 0.6484 -0.0277 0.7919 0.078 Uiso 1 1 calc R U . . .
C232 C 0.7786(14) -0.0390(6) 0.7662(9) 0.055(6) Uani 1 1 d . . . . .
H232 H 0.8207 -0.0283 0.8026 0.066 Uiso 1 1 calc R U . . .
C233 C 0.8175(17) -0.0556(8) 0.7189(10) 0.082(8) Uani 1 1 d . . . . .
H233 H 0.8865 -0.0554 0.7229 0.098 Uiso 1 1 calc R U . . .
C234 C 0.7587(15) -0.0725(6) 0.6662(9) 0.054(6) Uani 1 1 d . . . . .
H234 H 0.7875 -0.0854 0.6361 0.065 Uiso 1 1 calc R U . . .
O300 O 0.3170(10) 0.3888(4) 0.7740(6) 0.053(4) Uani 1 1 d . . . . .
N300 N 0.1966(12) 0.4247(5) 0.8007(7) 0.039(4) Uani 1 1 d . . . . .
H30N H 0.1800 0.4382 0.8312 0.046 Uiso 1 1 calc R U . . .
O301 O 0.1301(9) 0.5219(4) 0.6566(5) 0.046(3) Uani 1 1 d . . . . .
N301 N 0.1040(10) 0.4906(4) 0.7444(6) 0.035(4) Uani 1 1 d . . . . .
H31N H 0.1026 0.4934 0.7846 0.042 Uiso 1 1 calc R U . . .
C301 C 0.4550(14) 0.4164(7) 0.8768(9) 0.051(6) Uani 1 1 d . . . . .
H301 H 0.4769 0.4055 0.8422 0.061 Uiso 1 1 calc R U . . .
N302 N 0.1597(11) 0.6922(4) 0.7718(6) 0.037(4) Uani 1 1 d . . . . .
H32N H 0.1537 0.6866 0.8104 0.045 Uiso 1 1 calc R U . . .
C302 C 0.5210(14) 0.4276(7) 0.9296(10) 0.065(7) Uani 1 1 d . . . . .
H302 H 0.5893 0.4255 0.9317 0.078 Uiso 1 1 calc R U . . .
O302 O 0.1865(9) 0.6672(3) 0.6794(5) 0.039(3) Uani 1 1 d . . . . .
N303 N 0.2690(10) 0.7472(4) 0.8496(6) 0.034(4) Uani 1 1 d . . . . .
H33N H 0.2439 0.7350 0.8780 0.041 Uiso 1 1 calc R U . . .
O303 O 0.4093(9) 0.7728(4) 0.8294(5) 0.045(3) Uani 1 1 d . . . . .
C303 C 0.4870(17) 0.4419(7) 0.9798(10) 0.064(7) Uani 1 1 d . . . . .
H303 H 0.5336 0.4493 1.0168 0.077 Uiso 1 1 calc R U . . .
C304 C 0.3917(17) 0.4459(8) 0.9796(9) 0.072(8) Uani 1 1 d . . . . .
H304 H 0.3709 0.4558 1.0154 0.087 Uiso 1 1 calc R U . . .
C305 C 0.3249(15) 0.4352(6) 0.9256(8) 0.054(6) Uani 1 1 d . . . . .
H305 H 0.2566 0.4375 0.9237 0.065 Uiso 1 1 calc R U . . .
C306 C 0.3574(15) 0.4209(6) 0.8738(7) 0.039(5) Uani 1 1 d . . . . .
C307 C 0.2862(15) 0.4091(6) 0.8113(9) 0.040(5) Uani 1 1 d . . . . .
C308 C 0.1260(14) 0.4204(6) 0.7417(8) 0.037(5) Uani 1 1 d . . . . .
C309 C 0.1017(16) 0.3842(6) 0.7141(9) 0.046(6) Uani 1 1 d . . . . .
H309 H 0.1339 0.3615 0.7329 0.055 Uiso 1 1 calc R U . . .
C310 C 0.0311(15) 0.3821(6) 0.6600(9) 0.046(5) Uani 1 1 d . . . . .
H310 H 0.0153 0.3577 0.6403 0.055 Uiso 1 1 calc R U . . .
C311 C -0.0186(13) 0.4150(6) 0.6328(8) 0.038(5) Uani 1 1 d . . . . .
H311 H -0.0687 0.4125 0.5955 0.045 Uiso 1 1 calc R U . . .
C312 C 0.0033(13) 0.4506(6) 0.6586(8) 0.038(5) Uani 1 1 d . . . . .
H312 H -0.0303 0.4728 0.6392 0.046 Uiso 1 1 calc R U . . .
C313 C 0.0759(14) 0.4539(5) 0.7139(8) 0.034(5) Uani 1 1 d . . . . .
C314 C 0.1325(13) 0.5208(5) 0.7133(7) 0.030(4) Uani 1 1 d . . . . .
C315 C 0.1697(12) 0.5554(5) 0.7549(8) 0.033(5) Uani 1 1 d . . . . .
C316 C 0.2123(14) 0.5502(6) 0.8189(8) 0.045(5) Uani 1 1 d . . . . .
H316 H 0.2172 0.5251 0.8371 0.054 Uiso 1 1 calc R U . . .
C317 C 0.2476(15) 0.5822(6) 0.8556(9) 0.049(5) Uani 1 1 d . . . . .
H317 H 0.2802 0.5789 0.8987 0.058 Uiso 1 1 calc R U . . .
C318 C 0.2351(14) 0.6189(6) 0.8292(8) 0.045(5) Uani 1 1 d . . . . .
H318 H 0.2572 0.6408 0.8550 0.053 Uiso 1 1 calc R U . . .
C319 C 0.1905(13) 0.6243(5) 0.7650(8) 0.033(5) Uani 1 1 d . . . . .
C320 C 0.1630(12) 0.5917(5) 0.7299(8) 0.036(5) Uani 1 1 d . . . . .
H320 H 0.1378 0.5945 0.6857 0.043 Uiso 1 1 calc R U . . .
C321 C 0.1784(13) 0.6626(5) 0.7346(8) 0.037(5) Uani 1 1 d . . . . .
C322 C 0.1492(14) 0.7321(6) 0.7517(8) 0.038(5) Uani 1 1 d . . . . .
C323 C 0.0862(14) 0.7427(6) 0.6977(8) 0.036(5) Uani 1 1 d . . . . .
H323 H 0.0484 0.7234 0.6721 0.043 Uiso 1 1 calc R U . . .
C324 C 0.0753(14) 0.7807(6) 0.6787(9) 0.045(5) Uani 1 1 d . . . . .
H324 H 0.0307 0.7877 0.6406 0.054 Uiso 1 1 calc R U . . .
C325 C 0.1316(14) 0.8088(6) 0.7167(8) 0.040(5) Uani 1 1 d . . . . .
H325 H 0.1261 0.8352 0.7041 0.048 Uiso 1 1 calc R U . . .
C326 C 0.1960(14) 0.7981(5) 0.7732(9) 0.045(5) Uani 1 1 d . . . . .
H326 H 0.2336 0.8173 0.7993 0.054 Uiso 1 1 calc R U . . .
C327 C 0.2050(14) 0.7593(6) 0.7912(8) 0.040(5) Uani 1 1 d . . . . .
C328 C 0.3660(14) 0.7538(5) 0.8618(8) 0.036(5) Uani 1 1 d . . . . .
C329 C 0.4210(15) 0.7333(6) 0.9205(8) 0.045(5) Uani 1 1 d . . . . .
C330 C 0.3808(14) 0.7241(6) 0.9711(8) 0.043(5) Uani 1 1 d . . . . .
H330 H 0.3151 0.7313 0.9704 0.052 Uiso 1 1 calc R U . . .
C331 C 0.4340(17) 0.7046(6) 1.0227(9) 0.056(6) Uani 1 1 d . . . . .
H331 H 0.4056 0.6995 1.0578 0.068 Uiso 1 1 calc R U . . .
C332 C 0.5298(16) 0.6921(6) 1.0241(10) 0.058(6) Uani 1 1 d . . . . .
H332 H 0.5668 0.6779 1.0588 0.070 Uiso 1 1 calc R U . . .
C333 C 0.5678(15) 0.7015(7) 0.9722(11) 0.068(6) Uani 1 1 d . . . . .
H333 H 0.6317 0.6926 0.9713 0.082 Uiso 1 1 calc R U . . .
C334 C 0.5174(14) 0.7233(6) 0.9215(9) 0.053(5) Uani 1 1 d . . . . .
H334 H 0.5480 0.7310 0.8885 0.063 Uiso 1 1 calc R U . . .
O400 O -0.1099(9) 0.3876(3) 0.9494(6) 0.045(3) Uani 1 1 d . . . . .
N400 N 0.0110(11) 0.4236(4) 0.9237(6) 0.032(4) Uani 1 1 d . . . . .
H40N H 0.0288 0.4375 0.8942 0.038 Uiso 1 1 calc R U . . .
C401 C -0.2469(15) 0.4174(6) 0.8471(9) 0.051(6) Uani 1 1 d . . . . .
H401 H -0.2678 0.4026 0.8787 0.061 Uiso 1 1 calc R U . . .
N401 N 0.1147(10) 0.4848(4) 0.9925(6) 0.038(4) Uani 1 1 d . . . . .
H41N H 0.1180 0.4900 0.9532 0.046 Uiso 1 1 calc R U . . .
O401 O 0.0910(10) 0.5106(4) 1.0849(6) 0.051(4) Uani 1 1 d . . . . .
C402 C -0.3166(15) 0.4320(7) 0.7952(9) 0.061(6) Uani 1 1 d . . . . .
H402 H -0.3846 0.4284 0.7930 0.073 Uiso 1 1 calc R U . . .
N402 N 0.1441(10) 0.6870(4) 1.0167(6) 0.034(4) Uani 1 1 d . . . . .
H42N H 0.1601 0.6827 0.9802 0.041 Uiso 1 1 calc R U . . .
O402 O 0.0955(10) 0.6581(4) 1.0988(5) 0.050(4) Uani 1 1 d . . . . .
C403 C -0.2853(16) 0.4515(7) 0.7477(9) 0.059(6) Uani 1 1 d . . . . .
H403 H -0.3313 0.4608 0.7118 0.071 Uiso 1 1 calc R U . . .
N403 N 0.0492(11) 0.7485(4) 0.9489(7) 0.038(4) Uani 1 1 d . . . . .
H43N H 0.0747 0.7364 0.9207 0.046 Uiso 1 1 calc R U . . .
O403 O -0.0823(9) 0.7818(4) 0.9643(6) 0.048(4) Uani 1 1 d . . . . .
C404 C -0.1858(16) 0.4573(6) 0.7533(9) 0.056(6) Uani 1 1 d . . . . .
H404 H -0.1636 0.4702 0.7204 0.067 Uiso 1 1 calc R U . . .
C405 C -0.1179(15) 0.4445(7) 0.8058(9) 0.059(7) Uani 1 1 d . . . . .
H405 H -0.0502 0.4497 0.8097 0.071 Uiso 1 1 calc R U . . .
C406 C -0.1486(13) 0.4244(5) 0.8520(8) 0.035(5) Uani 1 1 d . . . . .
C407 C -0.0814(14) 0.4102(6) 0.9129(9) 0.038(5) Uani 1 1 d . . . . .
C408 C 0.0812(14) 0.4162(5) 0.9806(8) 0.030(4) Uani 1 1 d . . . . .
C409 C 0.1009(15) 0.3773(6) 1.0023(8) 0.042(5) Uani 1 1 d . . . . .
H409 H 0.0663 0.3562 0.9796 0.051 Uiso 1 1 calc R U . . .
C410 C 0.1714(14) 0.3712(5) 1.0571(8) 0.038(5) Uani 1 1 d . . . . .
H410 H 0.1834 0.3456 1.0726 0.045 Uiso 1 1 calc R U . . .
C411 C 0.2256(13) 0.4016(6) 1.0905(8) 0.040(5) Uani 1 1 d . . . . .
H411 H 0.2752 0.3965 1.1273 0.048 Uiso 1 1 calc R U . . .
C412 C 0.2061(13) 0.4393(6) 1.0692(8) 0.039(5) Uani 1 1 d . . . . .
H412 H 0.2414 0.4604 1.0913 0.047 Uiso 1 1 calc R U . . .
C413 C 0.1342(14) 0.4453(5) 1.0154(7) 0.030(4) Uani 1 1 d . . . . .
C414 C 0.0920(13) 0.5136(6) 1.0281(9) 0.041(5) Uani 1 1 d . . . . .
C415 C 0.0745(13) 0.5517(5) 0.9959(8) 0.034(5) Uani 1 1 d . . . . .
C416 C 0.0388(15) 0.5555(6) 0.9303(9) 0.051(6) Uani 1 1 d . . . . .
H416 H 0.0242 0.5330 0.9048 0.061 Uiso 1 1 calc R U . . .
C417 C 0.0249(15) 0.5911(6) 0.9029(9) 0.051(5) Uani 1 1 d . . . . .
H417 H -0.0015 0.5932 0.8587 0.061 Uiso 1 1 calc R U . . .
C418 C 0.0491(15) 0.6246(5) 0.9395(9) 0.046(5) Uani 1 1 d . . . . .
H418 H 0.0413 0.6492 0.9197 0.055 Uiso 1 1 calc R U . . .
C419 C 0.0847(14) 0.6219(6) 1.0051(8) 0.042(5) Uani 1 1 d . . . . .
C420 C 0.0953(13) 0.5850(6) 1.0322(8) 0.037(5) Uani 1 1 d . . . . .
H420 H 0.1173 0.5826 1.0767 0.045 Uiso 1 1 calc R U . . .
C421 C 0.1070(14) 0.6575(5) 1.0440(8) 0.038(5) Uani 1 1 d . . . . .
C422 C 0.1592(13) 0.7248(6) 1.0429(8) 0.035(5) Uani 1 1 d . . . . .
C423 C 0.2213(14) 0.7309(6) 1.1006(9) 0.044(5) Uani 1 1 d . . . . .
H423 H 0.2568 0.7101 1.1234 0.053 Uiso 1 1 calc R U . . .
C424 C 0.2312(14) 0.7681(6) 1.1250(9) 0.050(5) Uani 1 1 d . . . . .
H424 H 0.2708 0.7723 1.1660 0.060 Uiso 1 1 calc R U . . .
C425 C 0.1855(14) 0.7990(6) 1.0914(9) 0.047(6) Uani 1 1 d . . . . .
H425 H 0.1965 0.8244 1.1082 0.056 Uiso 1 1 calc R U . . .
C426 C 0.1240(13) 0.7932(6) 1.0338(8) 0.034(5) Uani 1 1 d . . . . .
H426 H 0.0905 0.8144 1.0108 0.041 Uiso 1 1 calc R U . . .
C427 C 0.1104(13) 0.7552(5) 1.0085(8) 0.032(4) Uani 1 1 d . . . . .
C428 C -0.0479(14) 0.7595(6) 0.9307(9) 0.041(5) Uani 1 1 d . . . . .
C429 C -0.1046(13) 0.7441(6) 0.8705(8) 0.041(5) Uani 1 1 d . . . . .
C430 C -0.0692(15) 0.7249(6) 0.8258(9) 0.054(6) Uani 1 1 d . . . . .
H430 H -0.0003 0.7216 0.8317 0.064 Uiso 1 1 calc R U . . .
C431 C -0.1285(16) 0.7101(7) 0.7726(10) 0.062(7) Uani 1 1 d . . . . .
H431 H -0.0997 0.6998 0.7404 0.075 Uiso 1 1 calc R U . . .
C432 C -0.2297(17) 0.7098(7) 0.7641(10) 0.070(7) Uani 1 1 d . . . . .
H432 H -0.2713 0.6969 0.7297 0.084 Uiso 1 1 calc R U . . .
C433 C -0.2657(17) 0.7298(8) 0.8101(11) 0.084(8) Uani 1 1 d . . . . .
H433 H -0.3347 0.7319 0.8051 0.100 Uiso 1 1 calc R U . . .
C434 C -0.2061(16) 0.7468(8) 0.8627(10) 0.076(8) Uani 1 1 d . . . . .
H434 H -0.2338 0.7601 0.8929 0.091 Uiso 1 1 calc R U . . .
N500 N 0.8647(10) 0.4325(5) 0.1152(6) 0.040(4) Uani 1 1 d . . . . .
C501 C 0.8641(14) 0.4559(6) 0.0542(8) 0.047(6) Uani 1 1 d . . . . .
H50A H 0.9220 0.4731 0.0624 0.057 Uiso 1 1 calc R U . . .
H50B H 0.8722 0.4375 0.0207 0.057 Uiso 1 1 calc R U . . .
C502 C 0.7766(14) 0.4796(6) 0.0294(9) 0.054(6) Uani 1 1 d . . . . .
H50C H 0.7654 0.4978 0.0624 0.065 Uiso 1 1 calc R U . . .
H50D H 0.7182 0.4629 0.0170 0.065 Uiso 1 1 calc R U . . .
C503 C 0.7938(17) 0.5025(6) -0.0290(10) 0.060(6) Uani 1 1 d . . . . .
H50E H 0.8475 0.5213 -0.0148 0.072 Uiso 1 1 calc R U . . .
H50F H 0.8148 0.4843 -0.0586 0.072 Uiso 1 1 calc R U . . .
C504 C 0.7050(19) 0.5237(9) -0.0633(13) 0.113(11) Uani 1 1 d . . . . .
H50G H 0.6831 0.5415 -0.0341 0.169 Uiso 1 1 calc R U . . .
H50H H 0.6527 0.5051 -0.0798 0.169 Uiso 1 1 calc R U . . .
H50I H 0.7209 0.5383 -0.0984 0.169 Uiso 1 1 calc R U . . .
C505 C 0.8603(12) 0.4602(6) 0.1701(8) 0.042(5) Uani 1 1 d . . . . .
H50J H 0.7949 0.4725 0.1612 0.050 Uiso 1 1 calc R U . . .
H50K H 0.8659 0.4446 0.2090 0.050 Uiso 1 1 calc R U . . .
C506 C 0.9344(15) 0.4909(7) 0.1833(9) 0.059(6) Uani 1 1 d . . . . .
H50L H 0.9303 0.5067 0.1447 0.071 Uiso 1 1 calc R U . . .
H50M H 1.0004 0.4790 0.1942 0.071 Uiso 1 1 calc R U . . .
C507 C 0.9214(17) 0.5166(7) 0.2363(10) 0.074(7) Uani 1 1 d . . . . .
H50N H 0.8545 0.5276 0.2250 0.089 Uiso 1 1 calc R U . . .
H50O H 0.9250 0.5003 0.2743 0.089 Uiso 1 1 calc R U . . .
C508 C 0.992(2) 0.5490(10) 0.2537(16) 0.149(14) Uani 1 1 d . . . . .
H50P H 0.9803 0.5682 0.2197 0.223 Uiso 1 1 calc R U . . .
H50Q H 1.0587 0.5391 0.2602 0.223 Uiso 1 1 calc R U . . .
H50R H 0.9821 0.5610 0.2929 0.223 Uiso 1 1 calc R U . . .
C509 C 0.9580(14) 0.4089(6) 0.1294(9) 0.053(6) Uani 1 1 d . . . . .
H50S H 0.9614 0.3938 0.0911 0.064 Uiso 1 1 calc R U . . .
H50T H 1.0143 0.4270 0.1375 0.064 Uiso 1 1 calc R U . . .
C510 C 0.9700(15) 0.3816(7) 0.1839(11) 0.071(7) Uani 1 1 d . . . . .
H51A H 0.9147 0.3631 0.1770 0.085 Uiso 1 1 calc R U . . .
H51B H 0.9707 0.3961 0.2233 0.085 Uiso 1 1 calc R U . . .
C511 C 1.0675(15) 0.3596(8) 0.1895(11) 0.081(8) Uani 1 1 d . . . . .
H51C H 1.0655 0.3458 0.1493 0.097 Uiso 1 1 calc R U . . .
H51D H 1.1214 0.3788 0.1949 0.097 Uiso 1 1 calc R U . . .
C512 C 1.091(2) 0.3317(9) 0.2416(15) 0.142(14) Uani 1 1 d . . . . .
H51E H 1.0341 0.3149 0.2405 0.213 Uiso 1 1 calc R U . . .
H51F H 1.1066 0.3456 0.2820 0.213 Uiso 1 1 calc R U . . .
H51G H 1.1471 0.3160 0.2370 0.213 Uiso 1 1 calc R U . . .
C513 C 0.7735(14) 0.4079(6) 0.1072(9) 0.049(5) Uani 1 1 d . . . . .
H51H H 0.7154 0.4250 0.0956 0.059 Uiso 1 1 calc R U . . .
H51I H 0.7721 0.3958 0.1483 0.059 Uiso 1 1 calc R U . . .
C514 C 0.7652(15) 0.3756(6) 0.0563(10) 0.065(6) Uani 1 1 d . . . . .
H51J H 0.7711 0.3871 0.0155 0.078 Uiso 1 1 calc R U . . .
H51K H 0.8191 0.3568 0.0694 0.078 Uiso 1 1 calc R U . . .
C515 C 0.6668(15) 0.3551(6) 0.0484(10) 0.061(6) Uani 1 1 d . . . . .
H51L H 0.6656 0.3408 0.0878 0.073 Uiso 1 1 calc R U . . .
H51M H 0.6141 0.3747 0.0423 0.073 Uiso 1 1 calc R U . . .
C516 C 0.6460(16) 0.3273(7) -0.0065(10) 0.081(8) Uani 1 1 d . . . . .
H51N H 0.6993 0.3084 -0.0017 0.122 Uiso 1 1 calc R U . . .
H51O H 0.6412 0.3416 -0.0461 0.122 Uiso 1 1 calc R U . . .
H51P H 0.5841 0.3139 -0.0074 0.122 Uiso 1 1 calc R U . . .
N600 N 0.6842(11) 0.9343(5) 0.4062(7) 0.047(4) Uani 1 1 d . . . . .
C601 C 0.6805(14) 0.9532(6) 0.3430(8) 0.050(5) Uani 1 1 d . . . . .
H60A H 0.6948 0.9333 0.3134 0.059 Uiso 1 1 calc R U . . .
H60B H 0.7331 0.9729 0.3483 0.059 Uiso 1 1 calc R U . . .
C602 C 0.5829(14) 0.9728(6) 0.3125(9) 0.050(5) Uani 1 1 d . . . . .
H60C H 0.5334 0.9527 0.2960 0.060 Uiso 1 1 calc R U . . .
H60D H 0.5592 0.9878 0.3451 0.060 Uiso 1 1 calc R U . . .
C603 C 0.5935(15) 0.9990(7) 0.2602(9) 0.066(7) Uani 1 1 d . . . . .
H60E H 0.6401 1.0197 0.2784 0.079 Uiso 1 1 calc R U . . .
H60F H 0.6240 0.9840 0.2306 0.079 Uiso 1 1 calc R U . . .
C604 C 0.505(2) 1.0173(9) 0.2234(14) 0.114(10) Uani 1 1 d . . . . .
H60G H 0.4577 0.9974 0.2049 0.171 Uiso 1 1 calc R U . . .
H60H H 0.5221 1.0329 0.1895 0.171 Uiso 1 1 calc R U . . .
H60I H 0.4765 1.0340 0.2511 0.171 Uiso 1 1 calc R U . . .
C605 C 0.6624(13) 0.9618(6) 0.4562(9) 0.045(5) Uani 1 1 d . . . . .
H60J H 0.5914 0.9678 0.4454 0.054 Uiso 1 1 calc R U . . .
H60K H 0.6762 0.9481 0.4973 0.054 Uiso 1 1 calc R U . . .
C606 C 0.7173(16) 0.9987(7) 0.4642(10) 0.070(7) Uani 1 1 d . . . . .
H60L H 0.6923 1.0160 0.4277 0.084 Uiso 1 1 calc R U . . .
H60M H 0.7877 0.9938 0.4665 0.084 Uiso 1 1 calc R U . . .
C607 C 0.7038(18) 1.0178(8) 0.5253(16) 0.116(12) Uani 1 1 d . . . . .
H60N H 0.6325 1.0201 0.5229 0.139 Uiso 1 1 calc R U . . .
H60O H 0.7307 1.0001 0.5607 0.139 Uiso 1 1 calc R U . . .
C608 C 0.745(2) 1.0534(10) 0.5400(18) 0.172(17) Uani 1 1 d . . . . .
H60P H 0.7041 1.0732 0.5146 0.258 Uiso 1 1 calc R U . . .
H60Q H 0.8106 1.0539 0.5310 0.258 Uiso 1 1 calc R U . . .
H60R H 0.7499 1.0587 0.5851 0.258 Uiso 1 1 calc R U . . .
C609 C 0.7900(13) 0.9182(6) 0.4260(8) 0.050(5) Uani 1 1 d . . . . .
H60S H 0.8007 0.9002 0.3927 0.060 Uiso 1 1 calc R U . . .
H60T H 0.8364 0.9400 0.4274 0.060 Uiso 1 1 calc R U . . .
C610 C 0.8149(14) 0.8973(7) 0.4895(10) 0.067(7) Uani 1 1 d . . . . .
H61A H 0.7640 0.8776 0.4910 0.081 Uiso 1 1 calc R U . . .
H61B H 0.8153 0.9160 0.5240 0.081 Uiso 1 1 calc R U . . .
C611 C 0.9148(15) 0.8777(7) 0.4993(9) 0.075(8) Uani 1 1 d . . . . .
H61C H 0.9140 0.8587 0.4650 0.090 Uiso 1 1 calc R U . . .
H61D H 0.9655 0.8973 0.4971 0.090 Uiso 1 1 calc R U . . .
C612 C 0.9406(16) 0.8574(9) 0.5622(12) 0.125(13) Uani 1 1 d . . . . .
H61E H 0.8829 0.8436 0.5695 0.187 Uiso 1 1 calc R U . . .
H61F H 0.9619 0.8765 0.5958 0.187 Uiso 1 1 calc R U . . .
H61G H 0.9937 0.8389 0.5621 0.187 Uiso 1 1 calc R U . . .
C613 C 0.6107(15) 0.9018(6) 0.4013(9) 0.057(6) Uani 1 1 d . . . . .
H61H H 0.6095 0.8929 0.4446 0.068 Uiso 1 1 calc R U . . .
H61I H 0.5448 0.9121 0.3821 0.068 Uiso 1 1 calc R U . . .
C614 C 0.6301(13) 0.8673(6) 0.3631(10) 0.056(6) Uani 1 1 d . . . . .
H61J H 0.6903 0.8539 0.3857 0.067 Uiso 1 1 calc R U . . .
H61K H 0.6409 0.8761 0.3217 0.067 Uiso 1 1 calc R U . . .
C615 C 0.5434(15) 0.8387(6) 0.3522(9) 0.063(6) Uani 1 1 d . . . . .
H61L H 0.5203 0.8359 0.3920 0.075 Uiso 1 1 calc R U . . .
H61M H 0.5659 0.8131 0.3410 0.075 Uiso 1 1 calc R U . . .
C616 C 0.4565(17) 0.8525(7) 0.2985(10) 0.075(7) Uani 1 1 d . . . . .
H61N H 0.4781 0.8539 0.2585 0.112 Uiso 1 1 calc R U . . .
H61O H 0.4347 0.8781 0.3090 0.112 Uiso 1 1 calc R U . . .
H61P H 0.4021 0.8341 0.2943 0.112 Uiso 1 1 calc R U . . .
N700 N 0.4069(9) 0.7455(5) 0.6425(6) 0.038(4) Uani 1 1 d . . . . .
C701 C 0.4003(13) 0.7189(5) 0.6971(8) 0.038(5) Uani 1 1 d . . . . .
H70A H 0.4031 0.7350 0.7352 0.045 Uiso 1 1 calc R U . . .
H70B H 0.3352 0.7062 0.6872 0.045 Uiso 1 1 calc R U . . .
C702 C 0.4777(14) 0.6876(6) 0.7137(9) 0.050(5) Uani 1 1 d . . . . .
H70C H 0.4767 0.6711 0.6762 0.060 Uiso 1 1 calc R U . . .
H70D H 0.5433 0.6996 0.7263 0.060 Uiso 1 1 calc R U . . .
C703 C 0.4583(17) 0.6630(7) 0.7674(10) 0.065(7) Uani 1 1 d . . . . .
H70E H 0.4495 0.6802 0.8022 0.078 Uiso 1 1 calc R U . . .
H70F H 0.3962 0.6487 0.7524 0.078 Uiso 1 1 calc R U . . .
C704 C 0.539(2) 0.6344(8) 0.7928(13) 0.108(10) Uani 1 1 d . . . . .
H70G H 0.5987 0.6484 0.8128 0.162 Uiso 1 1 calc R U . . .
H70H H 0.5516 0.6186 0.7581 0.162 Uiso 1 1 calc R U . . .
H70I H 0.5188 0.6178 0.8242 0.162 Uiso 1 1 calc R U . . .
C705 C 0.5022(13) 0.7680(6) 0.6534(9) 0.053(6) Uani 1 1 d . . . . .
H70J H 0.5575 0.7496 0.6588 0.063 Uiso 1 1 calc R U . . .
H70K H 0.5029 0.7839 0.6155 0.063 Uiso 1 1 calc R U . . .
C706 C 0.5177(14) 0.7940(6) 0.7099(10) 0.061(6) Uani 1 1 d . . . . .
H70L H 0.5201 0.7786 0.7487 0.074 Uiso 1 1 calc R U . . .
H70M H 0.4632 0.8127 0.7054 0.074 Uiso 1 1 calc R U . . .
C707 C 0.6175(15) 0.8159(7) 0.7144(10) 0.069(7) Uani 1 1 d . . . . .
H70N H 0.6705 0.7968 0.7151 0.083 Uiso 1 1 calc R U . . .
H70O H 0.6128 0.8323 0.6764 0.083 Uiso 1 1 calc R U . . .
C708 C 0.6434(15) 0.8410(7) 0.7732(12) 0.086(8) Uani 1 1 d . . . . .
H70P H 0.6445 0.8251 0.8107 0.130 Uiso 1 1 calc R U . . .
H70Q H 0.5942 0.8614 0.7707 0.130 Uiso 1 1 calc R U . . .
H70R H 0.7080 0.8527 0.7760 0.130 Uiso 1 1 calc R U . . .
C709 C 0.3177(15) 0.7727(6) 0.6342(9) 0.054(6) Uani 1 1 d . . . . .
H70S H 0.2575 0.7567 0.6258 0.065 Uiso 1 1 calc R U . . .
H70T H 0.3208 0.7865 0.6746 0.065 Uiso 1 1 calc R U . . .
C710 C 0.3090(15) 0.8023(6) 0.5820(9) 0.060(6) Uani 1 1 d . . . . .
H71A H 0.3098 0.7892 0.5415 0.072 Uiso 1 1 calc R U . . .
H71B H 0.3654 0.8203 0.5917 0.072 Uiso 1 1 calc R U . . .
C711 C 0.2136(13) 0.8250(6) 0.5758(9) 0.050(5) Uani 1 1 d . . . . .
H71C H 0.1584 0.8065 0.5708 0.060 Uiso 1 1 calc R U . . .
H71D H 0.2162 0.8397 0.6153 0.060 Uiso 1 1 calc R U . . .
C712 C 0.1943(16) 0.8523(7) 0.5213(10) 0.076(7) Uani 1 1 d . . . . .
H71E H 0.1873 0.8378 0.4817 0.114 Uiso 1 1 calc R U . . .
H71F H 0.2492 0.8705 0.5254 0.114 Uiso 1 1 calc R U . . .
H71G H 0.1339 0.8667 0.5210 0.114 Uiso 1 1 calc R U . . .
C713 C 0.4049(14) 0.7219(5) 0.5823(8) 0.041(5) Uani 1 1 d . . . . .
H71H H 0.4160 0.7398 0.5489 0.049 Uiso 1 1 calc R U . . .
H71I H 0.4605 0.7035 0.5911 0.049 Uiso 1 1 calc R U . . .
C714 C 0.3126(14) 0.6994(7) 0.5567(9) 0.063(7) Uani 1 1 d . . . . .
H71J H 0.2567 0.7174 0.5440 0.076 Uiso 1 1 calc R U . . .
H71K H 0.2985 0.6819 0.5897 0.076 Uiso 1 1 calc R U . . .
C715 C 0.3258(18) 0.6758(6) 0.4994(10) 0.069(7) Uani 1 1 d . . . . .
H71L H 0.3501 0.6930 0.4697 0.083 Uiso 1 1 calc R U . . .
H71M H 0.3759 0.6556 0.5137 0.083 Uiso 1 1 calc R U . . .
C716 C 0.2332(19) 0.6572(9) 0.4656(13) 0.109(11) Uani 1 1 d . . . . .
H71N H 0.1839 0.6771 0.4502 0.163 Uiso 1 1 calc R U . . .
H71O H 0.2092 0.6398 0.4946 0.163 Uiso 1 1 calc R U . . .
H71P H 0.2454 0.6423 0.4296 0.163 Uiso 1 1 calc R U . . .
N800 N 0.1414(11) 0.2443(4) 0.8786(6) 0.036(4) Uani 1 1 d . . . . .
C801 C 0.0635(13) 0.2762(5) 0.8729(8) 0.041(5) Uani 1 1 d . . . . .
H80A H 0.0582 0.2839 0.9160 0.049 Uiso 1 1 calc R U . . .
H80B H -0.0006 0.2653 0.8513 0.049 Uiso 1 1 calc R U . . .
C802 C 0.0832(13) 0.3129(6) 0.8368(9) 0.049(5) Uani 1 1 d . . . . .
H80C H 0.1391 0.3274 0.8624 0.059 Uiso 1 1 calc R U . . .
H80D H 0.1002 0.3055 0.7964 0.059 Uiso 1 1 calc R U . . .
C803 C -0.0081(14) 0.3382(5) 0.8237(9) 0.048(5) Uani 1 1 d . . . . .
H80E H 0.0110 0.3645 0.8133 0.058 Uiso 1 1 calc R U . . .
H80F H -0.0327 0.3400 0.8631 0.058 Uiso 1 1 calc R U . . .
C804 C -0.0922(16) 0.3245(7) 0.7705(9) 0.072(7) Uani 1 1 d . . . . .
H80G H -0.1217 0.3012 0.7840 0.108 Uiso 1 1 calc R U . . .
H80H H -0.0669 0.3187 0.7328 0.108 Uiso 1 1 calc R U . . .
H80I H -0.1419 0.3449 0.7606 0.108 Uiso 1 1 calc R U . . .
C805 C 0.2442(12) 0.2609(6) 0.8989(9) 0.047(5) Uani 1 1 d . . . . .
H80J H 0.2546 0.2794 0.8661 0.056 Uiso 1 1 calc R U . . .
H80K H 0.2920 0.2396 0.9004 0.056 Uiso 1 1 calc R U . . .
C806 C 0.2661(11) 0.2815(6) 0.9628(8) 0.048(5) Uani 1 1 d . . . . .
H80L H 0.2674 0.2625 0.9971 0.058 Uiso 1 1 calc R U . . .
H80M H 0.2140 0.3006 0.9642 0.058 Uiso 1 1 calc R U . . .
C807 C 0.3654(14) 0.3019(7) 0.9723(9) 0.063(6) Uani 1 1 d . . . . .
H80N H 0.4161 0.2826 0.9686 0.076 Uiso 1 1 calc R U . . .
H80O H 0.3625 0.3212 0.9382 0.076 Uiso 1 1 calc R U . . .
C808 C 0.3952(15) 0.3220(7) 1.0354(11) 0.087(8) Uani 1 1 d . . . . .
H80P H 0.3842 0.3047 1.0689 0.131 Uiso 1 1 calc R U . . .
H80Q H 0.3559 0.3455 1.0350 0.131 Uiso 1 1 calc R U . . .
H80R H 0.4647 0.3289 1.0431 0.131 Uiso 1 1 calc R U . . .
C809 C 0.1174(14) 0.2164(5) 0.9259(9) 0.043(5) Uani 1 1 d . . . . .
H80S H 0.0466 0.2103 0.9139 0.052 Uiso 1 1 calc R U . . .
H80T H 0.1300 0.2292 0.9679 0.052 Uiso 1 1 calc R U . . .
C810 C 0.1754(15) 0.1788(6) 0.9315(9) 0.054(6) Uani 1 1 d . . . . .
H81A H 0.2456 0.1845 0.9345 0.065 Uiso 1 1 calc R U . . .
H81B H 0.1515 0.1626 0.8936 0.065 Uiso 1 1 calc R U . . .
C811 C 0.1625(17) 0.1569(8) 0.9918(12) 0.094(9) Uani 1 1 d . . . . .
H81C H 0.1928 0.1722 1.0297 0.113 Uiso 1 1 calc R U . . .
H81D H 0.0918 0.1543 0.9909 0.113 Uiso 1 1 calc R U . . .
C812 C 0.210(2) 0.1162(8) 0.9969(17) 0.145(14) Uani 1 1 d . . . . .
H81E H 0.2723 0.1167 1.0280 0.217 Uiso 1 1 calc R U . . .
H81F H 0.2210 0.1085 0.9556 0.217 Uiso 1 1 calc R U . . .
H81G H 0.1657 0.0975 1.0105 0.217 Uiso 1 1 calc R U . . .
C813 C 0.1369(13) 0.2250(5) 0.8154(8) 0.037(5) Uani 1 1 d . . . . .
H81H H 0.1893 0.2053 0.8211 0.044 Uiso 1 1 calc R U . . .
H81I H 0.1523 0.2448 0.7860 0.044 Uiso 1 1 calc R U . . .
C814 C 0.0407(14) 0.2056(6) 0.7836(9) 0.052(6) Uani 1 1 d . . . . .
H81J H 0.0159 0.1899 0.8150 0.063 Uiso 1 1 calc R U . . .
H81K H -0.0090 0.2255 0.7666 0.063 Uiso 1 1 calc R U . . .
C815 C 0.0580(16) 0.1799(6) 0.7302(10) 0.058(6) Uani 1 1 d . . . . .
H81L H 0.1069 0.1598 0.7479 0.070 Uiso 1 1 calc R U . . .
H81M H 0.0854 0.1957 0.7001 0.070 Uiso 1 1 calc R U . . .
C816 C -0.0361(17) 0.1600(8) 0.6943(12) 0.096(9) Uani 1 1 d . . . . .
H81N H -0.0878 0.1794 0.6816 0.144 Uiso 1 1 calc R U . . .
H81O H -0.0570 0.1408 0.7217 0.144 Uiso 1 1 calc R U . . .
H81P H -0.0235 0.1472 0.6565 0.144 Uiso 1 1 calc R U . . .
N900 N 0.8119(14) 0.5692(6) 0.6983(9) 0.076(6) Uani 1 1 d . . . . .
O900 O 0.8221(11) 0.5219(4) 0.6265(7) 0.074(4) Uani 1 1 d . . . . .
C901 C 0.739(4) 0.5753(15) 0.722(2) 0.24(2) Uiso 1 1 d . . . . .
H90A H 0.7556 0.5948 0.7553 0.364 Uiso 1 1 calc R U . . .
H90B H 0.6840 0.5846 0.6890 0.364 Uiso 1 1 calc R U . . .
H90C H 0.7201 0.5512 0.7400 0.364 Uiso 1 1 calc R U . . .
C902 C 0.915(3) 0.5749(12) 0.7137(18) 0.174(16) Uiso 1 1 d . . . . .
H90D H 0.9430 0.5651 0.6793 0.261 Uiso 1 1 calc R U . . .
H90E H 0.9287 0.6026 0.7197 0.261 Uiso 1 1 calc R U . . .
H90F H 0.9430 0.5610 0.7529 0.261 Uiso 1 1 calc R U . . .
C903 C 0.774(2) 0.5422(9) 0.6547(13) 0.106(9) Uiso 1 1 d . . . . .
H903 H 0.7049 0.5386 0.6453 0.127 Uiso 1 1 calc R U . . .
O910 O 0.6090(14) 0.1453(8) 0.8217(9) 0.158(11) Uani 1 1 d . . . . .
N910 N 0.6763(16) 0.0973(8) 0.7852(10) 0.100(8) Uani 1 1 d . . . . .
C911 C 0.775(3) 0.0805(12) 0.7850(18) 0.183(16) Uiso 1 1 d . . . . .
H91A H 0.8251 0.1010 0.7944 0.274 Uiso 1 1 calc R U . . .
H91B H 0.7909 0.0602 0.8171 0.274 Uiso 1 1 calc R U . . .
H91C H 0.7748 0.0696 0.7432 0.274 Uiso 1 1 calc R U . . .
C912 C 0.618(3) 0.0661(12) 0.7717(18) 0.186(17) Uiso 1 1 d . . . . .
H91D H 0.6501 0.0469 0.7497 0.279 Uiso 1 1 calc R U . . .
H91E H 0.6070 0.0550 0.8110 0.279 Uiso 1 1 calc R U . . .
H91F H 0.5555 0.0738 0.7445 0.279 Uiso 1 1 calc R U . . .
C913 C 0.690(4) 0.1349(18) 0.813(3) 0.25(3) Uiso 1 1 d . . . . .
H913 H 0.7496 0.1493 0.8224 0.304 Uiso 1 1 calc R U . . .
N920 N 0.0610(13) 0.1226(6) 0.4459(9) 0.077(6) Uani 1 1 d . . . . .
O920 O 0.0697(15) 0.1635(6) 0.3633(8) 0.098(6) Uani 1 1 d . . . . .
C921 C 0.009(2) 0.1024(14) 0.4870(17) 0.22(3) Uani 1 1 d . . . . .
H92A H 0.0548 0.0864 0.5171 0.337 Uiso 1 1 calc R U . . .
H92B H -0.0221 0.1213 0.5101 0.337 Uiso 1 1 calc R U . . .
H92C H -0.0418 0.0858 0.4615 0.337 Uiso 1 1 calc R U . . .
C922 C 0.1647(16) 0.1116(8) 0.4576(13) 0.103(10) Uani 1 1 d . . . . .
H92D H 0.1797 0.0936 0.4934 0.154 Uiso 1 1 calc R U . . .
H92E H 0.1781 0.0991 0.4199 0.154 Uiso 1 1 calc R U . . .
H92F H 0.2055 0.1348 0.4675 0.154 Uiso 1 1 calc R U . . .
C923 C 0.0258(19) 0.1473(7) 0.3982(13) 0.081(8) Uani 1 1 d . . . . .
H923 H -0.0423 0.1527 0.3909 0.097 Uiso 1 1 calc R U . . .
O933 O 0.3691(14) 0.5167(7) 1.0909(9) 0.131(8) Uani 1 1 d . . . . .
N934 N 0.426(2) 0.5671(6) 1.0500(9) 0.102(8) Uani 1 1 d . . . . .
C935 C 0.514(4) 0.5726(15) 1.033(2) 0.22(2) Uiso 1 1 d . . . . .
H93A H 0.5129 0.5977 1.0117 0.333 Uiso 1 1 calc R U . . .
H93B H 0.5669 0.5723 1.0709 0.333 Uiso 1 1 calc R U . . .
H93C H 0.5238 0.5519 1.0043 0.333 Uiso 1 1 calc R U . . .
C936 C 0.435(4) 0.5344(14) 1.077(2) 0.175(17) Uiso 1 1 d . . . . .
H936 H 0.4984 0.5230 1.0861 0.211 Uiso 1 1 calc R U . . .
C937 C 0.360(3) 0.5970(11) 1.0425(18) 0.180(17) Uiso 1 1 d . . . . .
H93D H 0.3818 0.6176 1.0176 0.270 Uiso 1 1 calc R U . . .
H93E H 0.2956 0.5877 1.0203 0.270 Uiso 1 1 calc R U . . .
H93F H 0.3561 0.6071 1.0840 0.270 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
O100 C107 1.24(2) . ?
N100 C107 1.37(2) . ?
N100 C108 1.42(2) . ?
N100 H10N 0.8800 . ?
C101 C102 1.38(3) . ?
C101 C106 1.38(3) . ?
C101 H101 0.9500 . ?
N101 C114 1.38(2) . ?
N101 C113 1.39(2) . ?
N101 H11N 0.8800 . ?
O101 C114 1.23(2) . ?
C102 C103 1.36(3) . ?
C102 H102 0.9500 . ?
N102 C121 1.36(2) . ?
N102 C122 1.44(2) . ?
N102 H12N 0.8800 . ?
O102 C121 1.217(19) . ?
C103 C104 1.36(3) . ?
C103 H103 0.9500 . ?
N103 C128 1.37(2) . ?
N103 C127 1.45(2) . ?
N103 H13N 0.8800 . ?
O103 C128 1.22(2) . ?
C104 C105 1.37(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.41(3) . ?
C105 H105 0.9500 . ?
C106 C107 1.45(3) . ?
C108 C109 1.37(3) . ?
C108 C113 1.40(3) . ?
C109 C110 1.42(2) . ?
C109 H109 0.9500 . ?
C110 C111 1.37(3) . ?
C110 H110 0.9500 . ?
C111 C112 1.37(3) . ?
C111 H111 0.9500 . ?
C112 C113 1.39(2) . ?
C112 H112 0.9500 . ?
C114 C115 1.48(2) . ?
C115 C116 1.38(2) . ?
C115 C120 1.42(2) . ?
C116 C117 1.44(2) . ?
C116 H116 0.9500 . ?
C117 C118 1.38(3) . ?
C117 H117 0.9500 . ?
C118 C119 1.41(2) . ?
C118 H118 0.9500 . ?
C119 C120 1.38(2) . ?
C119 C121 1.52(2) . ?
C120 H120 0.9500 . ?
C122 C127 1.37(3) . ?
C122 C123 1.39(2) . ?
C123 C124 1.39(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.36(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.39(2) . ?
C125 H125 0.9500 . ?
C126 C127 1.38(3) . ?
C126 H126 0.9500 . ?
C128 C129 1.51(3) . ?
C129 C130 1.39(2) . ?
C129 C134 1.40(3) . ?
C130 C131 1.35(2) . ?
C130 H130 0.9500 . ?
C131 C132 1.36(3) . ?
C131 H131 0.9500 . ?
C132 C133 1.36(3) . ?
C132 H132 0.9500 . ?
C133 C134 1.40(3) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
O200 C207 1.22(2) . ?
N200 C207 1.36(2) . ?
N200 C208 1.45(2) . ?
N200 H20N 0.8800 . ?
N201 C214 1.36(2) . ?
N201 C213 1.42(2) . ?
N201 H21N 0.8800 . ?
O201 C214 1.216(19) . ?
C201 C206 1.40(3) . ?
C201 C202 1.41(3) . ?
C201 H201 0.9500 . ?
O202 C221 1.243(19) . ?
C202 C203 1.33(3) . ?
C202 H202 0.9500 . ?
N202 C221 1.33(2) . ?
N202 C222 1.43(2) . ?
N202 H22N 0.8800 . ?
O203 C228 1.24(2) . ?
N203 C228 1.37(2) . ?
N203 C227 1.42(2) . ?
N203 H23N 0.8800 . ?
C203 C204 1.42(3) . ?
C203 H203 0.9500 . ?
C204 C205 1.39(3) . ?
C204 H204 0.9500 . ?
C205 C206 1.36(3) . ?
C205 H205 0.9500 . ?
C206 C207 1.50(3) . ?
C208 C209 1.38(3) . ?
C208 C213 1.38(3) . ?
C209 C210 1.40(2) . ?
C209 H209 0.9500 . ?
C210 C211 1.38(3) . ?
C210 H210 0.9500 . ?
C211 C212 1.40(3) . ?
C211 H211 0.9500 . ?
C212 C213 1.35(2) . ?
C212 H212 0.9500 . ?
C214 C215 1.48(2) . ?
C215 C216 1.36(2) . ?
C215 C220 1.40(2) . ?
C216 C217 1.40(3) . ?
C216 H216 0.9500 . ?
C217 C218 1.33(3) . ?
C217 H217 0.9500 . ?
C218 C219 1.45(2) . ?
C218 H218 0.9500 . ?
C219 C220 1.39(2) . ?
C219 C221 1.48(3) . ?
C220 H220 0.9500 . ?
C222 C223 1.38(2) . ?
C222 C227 1.41(3) . ?
C223 C224 1.42(3) . ?
C223 H223 0.9500 . ?
C224 C225 1.37(3) . ?
C224 H224 0.9500 . ?
C225 C226 1.37(2) . ?
C225 H225 0.9500 . ?
C226 C227 1.37(2) . ?
C226 H226 0.9500 . ?
C228 C229 1.50(3) . ?
C229 C234 1.35(3) . ?
C229 C230 1.39(2) . ?
C230 C231 1.39(3) . ?
C230 H230 0.9500 . ?
C231 C232 1.39(3) . ?
C231 H231 0.9500 . ?
C232 C233 1.39(3) . ?
C232 H232 0.9500 . ?
C233 C234 1.38(3) . ?
C233 H233 0.9500 . ?
C234 H234 0.9500 . ?
O300 C307 1.22(2) . ?
N300 C307 1.34(2) . ?
N300 C308 1.44(2) . ?
N300 H30N 0.8800 . ?
O301 C314 1.223(17) . ?
N301 C314 1.35(2) . ?
N301 C313 1.45(2) . ?
N301 H31N 0.8800 . ?
C301 C302 1.36(3) . ?
C301 C306 1.36(3) . ?
C301 H301 0.9500 . ?
N302 C321 1.36(2) . ?
N302 C322 1.44(2) . ?
N302 H32N 0.8800 . ?
C302 C303 1.37(3) . ?
C302 H302 0.9500 . ?
O302 C321 1.237(18) . ?
N303 C328 1.34(2) . ?
N303 C327 1.44(2) . ?
N303 H33N 0.8800 . ?
O303 C328 1.22(2) . ?
C303 C304 1.34(3) . ?
C303 H303 0.9500 . ?
C304 C305 1.38(3) . ?
C304 H304 0.9500 . ?
C305 C306 1.39(2) . ?
C305 H305 0.9500 . ?
C306 C307 1.55(3) . ?
C308 C309 1.40(3) . ?
C308 C313 1.42(3) . ?
C309 C310 1.36(3) . ?
C309 H309 0.9500 . ?
C310 C311 1.40(3) . ?
C310 H310 0.9500 . ?
C311 C312 1.36(2) . ?
C311 H311 0.9500 . ?
C312 C313 1.39(2) . ?
C312 H312 0.9500 . ?
C314 C315 1.52(2) . ?
C315 C320 1.36(2) . ?
C315 C316 1.40(2) . ?
C316 C317 1.39(3) . ?
C316 H316 0.9500 . ?
C317 C318 1.39(3) . ?
C317 H317 0.9500 . ?
C318 C319 1.41(2) . ?
C318 H318 0.9500 . ?
C319 C320 1.37(2) . ?
C319 C321 1.47(2) . ?
C320 H320 0.9500 . ?
C322 C323 1.35(2) . ?
C322 C327 1.39(3) . ?
C323 C324 1.38(2) . ?
C323 H323 0.9500 . ?
C324 C325 1.40(3) . ?
C324 H324 0.9500 . ?
C325 C326 1.40(2) . ?
C325 H325 0.9500 . ?
C326 C327 1.40(3) . ?
C326 H326 0.9500 . ?
C328 C329 1.51(2) . ?
C329 C330 1.38(2) . ?
C329 C334 1.39(2) . ?
C330 C331 1.38(2) . ?
C330 H330 0.9500 . ?
C331 C332 1.40(3) . ?
C331 H331 0.9500 . ?
C332 C333 1.38(3) . ?
C332 H332 0.9500 . ?
C333 C334 1.39(3) . ?
C333 H333 0.9500 . ?
C334 H334 0.9500 . ?
O400 C407 1.24(2) . ?
N400 C407 1.34(2) . ?
N400 C408 1.42(2) . ?
N400 H40N 0.8800 . ?
C401 C406 1.38(2) . ?
C401 C402 1.41(3) . ?
C401 H401 0.9500 . ?
N401 C414 1.34(2) . ?
N401 C413 1.46(2) . ?
N401 H41N 0.8800 . ?
O401 C414 1.24(2) . ?
C402 C403 1.38(3) . ?
C402 H402 0.9500 . ?
N402 C421 1.34(2) . ?
N402 C422 1.42(2) . ?
N402 H42N 0.8800 . ?
O402 C421 1.23(2) . ?
C403 C404 1.39(3) . ?
C403 H403 0.9500 . ?
N403 C428 1.38(2) . ?
N403 C427 1.40(2) . ?
N403 H43N 0.8800 . ?
O403 C428 1.23(2) . ?
C404 C405 1.38(3) . ?
C404 H404 0.9500 . ?
C405 C406 1.36(2) . ?
C405 H405 0.9500 . ?
C406 C407 1.52(2) . ?
C408 C413 1.37(2) . ?
C408 C409 1.43(2) . ?
C409 C410 1.38(2) . ?
C409 H409 0.9500 . ?
C410 C411 1.40(2) . ?
C410 H410 0.9500 . ?
C411 C412 1.39(3) . ?
C411 H411 0.9500 . ?
C412 C413 1.38(2) . ?
C412 H412 0.9500 . ?
C414 C415 1.48(3) . ?
C415 C420 1.39(2) . ?
C415 C416 1.41(2) . ?
C416 C417 1.36(3) . ?
C416 H416 0.9500 . ?
C417 C418 1.40(3) . ?
C417 H417 0.9500 . ?
C418 C419 1.40(2) . ?
C418 H418 0.9500 . ?
C419 C420 1.40(3) . ?
C419 C421 1.49(3) . ?
C420 H420 0.9500 . ?
C422 C423 1.37(2) . ?
C422 C427 1.38(3) . ?
C423 C424 1.39(3) . ?
C423 H423 0.9500 . ?
C424 C425 1.37(3) . ?
C424 H424 0.9500 . ?
C425 C426 1.37(2) . ?
C425 H425 0.9500 . ?
C426 C427 1.42(3) . ?
C426 H426 0.9500 . ?
C428 C429 1.47(3) . ?
C429 C430 1.36(2) . ?
C429 C434 1.39(3) . ?
C430 C431 1.36(3) . ?
C430 H430 0.9500 . ?
C431 C432 1.39(3) . ?
C431 H431 0.9500 . ?
C432 C433 1.40(3) . ?
C432 H432 0.9500 . ?
C433 C434 1.39(3) . ?
C433 H433 0.9500 . ?
C434 H434 0.9500 . ?
N500 C513 1.51(2) . ?
N500 C509 1.51(2) . ?
N500 C505 1.54(2) . ?
N500 C501 1.55(2) . ?
C501 C502 1.47(3) . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C502 C503 1.56(3) . ?
C502 H50C 0.9900 . ?
C502 H50D 0.9900 . ?
C503 C504 1.49(3) . ?
C503 H50E 0.9900 . ?
C503 H50F 0.9900 . ?
C504 H50G 0.9800 . ?
C504 H50H 0.9800 . ?
C504 H50I 0.9800 . ?
C505 C506 1.47(3) . ?
C505 H50J 0.9900 . ?
C505 H50K 0.9900 . ?
C506 C507 1.49(3) . ?
C506 H50L 0.9900 . ?
C506 H50M 0.9900 . ?
C507 C508 1.48(3) . ?
C507 H50N 0.9900 . ?
C507 H50O 0.9900 . ?
C508 H50P 0.9800 . ?
C508 H50Q 0.9800 . ?
C508 H50R 0.9800 . ?
C509 C510 1.49(3) . ?
C509 H50S 0.9900 . ?
C509 H50T 0.9900 . ?
C510 C511 1.54(3) . ?
C510 H51A 0.9900 . ?
C510 H51B 0.9900 . ?
C511 C512 1.47(3) . ?
C511 H51C 0.9900 . ?
C511 H51D 0.9900 . ?
C512 H51E 0.9800 . ?
C512 H51F 0.9800 . ?
C512 H51G 0.9800 . ?
C513 C514 1.56(3) . ?
C513 H51H 0.9900 . ?
C513 H51I 0.9900 . ?
C514 C515 1.52(3) . ?
C514 H51J 0.9900 . ?
C514 H51K 0.9900 . ?
C515 C516 1.51(3) . ?
C515 H51L 0.9900 . ?
C515 H51M 0.9900 . ?
C516 H51N 0.9800 . ?
C516 H51O 0.9800 . ?
C516 H51P 0.9800 . ?
N600 C601 1.51(2) . ?
N600 C613 1.51(2) . ?
N600 C605 1.52(2) . ?
N600 C609 1.55(2) . ?
C601 C602 1.54(2) . ?
C601 H60A 0.9900 . ?
C601 H60B 0.9900 . ?
C602 C603 1.48(3) . ?
C602 H60C 0.9900 . ?
C602 H60D 0.9900 . ?
C603 C604 1.46(3) . ?
C603 H60E 0.9900 . ?
C603 H60F 0.9900 . ?
C604 H60G 0.9800 . ?
C604 H60H 0.9800 . ?
C604 H60I 0.9800 . ?
C605 C606 1.48(3) . ?
C605 H60J 0.9900 . ?
C605 H60K 0.9900 . ?
C606 C607 1.53(3) . ?
C606 H60L 0.9900 . ?
C606 H60M 0.9900 . ?
C607 C608 1.37(4) . ?
C607 H60N 0.9900 . ?
C607 H60O 0.9900 . ?
C608 H60P 0.9800 . ?
C608 H60Q 0.9800 . ?
C608 H60R 0.9800 . ?
C609 C610 1.53(2) . ?
C609 H60S 0.9900 . ?
C609 H60T 0.9900 . ?
C610 C611 1.53(2) . ?
C610 H61A 0.9900 . ?
C610 H61B 0.9900 . ?
C611 C612 1.50(3) . ?
C611 H61C 0.9900 . ?
C611 H61D 0.9900 . ?
C612 H61E 0.9800 . ?
C612 H61F 0.9800 . ?
C612 H61G 0.9800 . ?
C613 C614 1.51(3) . ?
C613 H61H 0.9900 . ?
C613 H61I 0.9900 . ?
C614 C615 1.54(3) . ?
C614 H61J 0.9900 . ?
C614 H61K 0.9900 . ?
C615 C616 1.56(3) . ?
C615 H61L 0.9900 . ?
C615 H61M 0.9900 . ?
C616 H61N 0.9800 . ?
C616 H61O 0.9800 . ?
C616 H61P 0.9800 . ?
N700 C705 1.52(2) . ?
N700 C701 1.52(2) . ?
N700 C713 1.53(2) . ?
N700 C709 1.54(2) . ?
C701 C702 1.52(2) . ?
C701 H70A 0.9900 . ?
C701 H70B 0.9900 . ?
C702 C703 1.51(3) . ?
C702 H70C 0.9900 . ?
C702 H70D 0.9900 . ?
C703 C704 1.51(3) . ?
C703 H70E 0.9900 . ?
C703 H70F 0.9900 . ?
C704 H70G 0.9800 . ?
C704 H70H 0.9800 . ?
C704 H70I 0.9800 . ?
C705 C706 1.49(3) . ?
C705 H70J 0.9900 . ?
C705 H70K 0.9900 . ?
C706 C707 1.57(3) . ?
C706 H70L 0.9900 . ?
C706 H70M 0.9900 . ?
C707 C708 1.52(3) . ?
C707 H70N 0.9900 . ?
C707 H70O 0.9900 . ?
C708 H70P 0.9800 . ?
C708 H70Q 0.9800 . ?
C708 H70R 0.9800 . ?
C709 C710 1.51(2) . ?
C709 H70S 0.9900 . ?
C709 H70T 0.9900 . ?
C710 C711 1.53(2) . ?
C710 H71A 0.9900 . ?
C710 H71B 0.9900 . ?
C711 C712 1.49(2) . ?
C711 H71C 0.9900 . ?
C711 H71D 0.9900 . ?
C712 H71E 0.9800 . ?
C712 H71F 0.9800 . ?
C712 H71G 0.9800 . ?
C713 C714 1.50(3) . ?
C713 H71H 0.9900 . ?
C713 H71I 0.9900 . ?
C714 C715 1.53(3) . ?
C714 H71J 0.9900 . ?
C714 H71K 0.9900 . ?
C715 C716 1.49(3) . ?
C715 H71L 0.9900 . ?
C715 H71M 0.9900 . ?
C716 H71N 0.9800 . ?
C716 H71O 0.9800 . ?
C716 H71P 0.9800 . ?
N800 C809 1.50(2) . ?
N800 C813 1.51(2) . ?
N800 C805 1.52(2) . ?
N800 C801 1.54(2) . ?
C801 C802 1.55(2) . ?
C801 H80A 0.9900 . ?
C801 H80B 0.9900 . ?
C802 C803 1.52(2) . ?
C802 H80C 0.9900 . ?
C802 H80D 0.9900 . ?
C803 C804 1.53(3) . ?
C803 H80E 0.9900 . ?
C803 H80F 0.9900 . ?
C804 H80G 0.9800 . ?
C804 H80H 0.9800 . ?
C804 H80I 0.9800 . ?
C805 C806 1.53(2) . ?
C805 H80J 0.9900 . ?
C805 H80K 0.9900 . ?
C806 C807 1.53(2) . ?
C806 H80L 0.9900 . ?
C806 H80M 0.9900 . ?
C807 C808 1.51(2) . ?
C807 H80N 0.9900 . ?
C807 H80O 0.9900 . ?
C808 H80P 0.9800 . ?
C808 H80Q 0.9800 . ?
C808 H80R 0.9800 . ?
C809 C810 1.52(2) . ?
C809 H80S 0.9900 . ?
C809 H80T 0.9900 . ?
C810 C811 1.55(3) . ?
C810 H81A 0.9900 . ?
C810 H81B 0.9900 . ?
C811 C812 1.55(3) . ?
C811 H81C 0.9900 . ?
C811 H81D 0.9900 . ?
C812 H81E 0.9800 . ?
C812 H81F 0.9800 . ?
C812 H81G 0.9800 . ?
C813 C814 1.53(2) . ?
C813 H81H 0.9900 . ?
C813 H81I 0.9900 . ?
C814 C815 1.52(3) . ?
C814 H81J 0.9900 . ?
C814 H81K 0.9900 . ?
C815 C816 1.53(3) . ?
C815 H81L 0.9900 . ?
C815 H81M 0.9900 . ?
C816 H81N 0.9800 . ?
C816 H81O 0.9800 . ?
C816 H81P 0.9800 . ?
N900 C901 1.26(5) . ?
N900 C903 1.35(3) . ?
N900 C902 1.41(4) . ?
O900 C903 1.22(3) . ?
C901 C903 2.00(5) . ?
C901 H90A 0.9800 . ?
C901 H90B 0.9800 . ?
C901 H90C 0.9800 . ?
C902 H90D 0.9800 . ?
C902 H90E 0.9800 . ?
C902 H90F 0.9800 . ?
C903 H903 0.9500 . ?
O910 C913 1.25(6) . ?
N910 C912 1.34(4) . ?
N910 C913 1.43(6) . ?
N910 C911 1.50(4) . ?
C911 H91A 0.9800 . ?
C911 H91B 0.9800 . ?
C911 H91C 0.9800 . ?
C912 H91D 0.9800 . ?
C912 H91E 0.9800 . ?
C912 H91F 0.9800 . ?
C913 H913 0.9500 . ?
N920 C923 1.35(3) . ?
N920 C921 1.45(3) . ?
N920 C922 1.47(3) . ?
O920 C923 1.21(3) . ?
C921 H92A 0.9800 . ?
C921 H92B 0.9800 . ?
C921 H92C 0.9800 . ?
C922 H92D 0.9800 . ?
C922 H92E 0.9800 . ?
C922 H92F 0.9800 . ?
C923 H923 0.9500 . ?
O933 C936 1.20(5) . ?
N934 C936 1.26(5) . ?
N934 C935 1.37(5) . ?
N934 C937 1.37(4) . ?
C935 H93A 0.9800 . ?
C935 H93B 0.9800 . ?
C935 H93C 0.9800 . ?
C936 H936 0.9500 . ?
C937 H93D 0.9800 . ?
C937 H93E 0.9800 . ?
C937 H93F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C107 N100 C108 127.4(17) . . ?
C107 N100 H10N 116.3 . . ?
C108 N100 H10N 116.3 . . ?
C102 C101 C106 120.8(19) . . ?
C102 C101 H101 119.6 . . ?
C106 C101 H101 119.6 . . ?
C114 N101 C113 123.2(15) . . ?
C114 N101 H11N 118.4 . . ?
C113 N101 H11N 118.4 . . ?
C103 C102 C101 120.0(19) . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C121 N102 C122 123.8(15) . . ?
C121 N102 H12N 118.1 . . ?
C122 N102 H12N 118.1 . . ?
C104 C103 C102 121(2) . . ?
C104 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
C128 N103 C127 121.5(16) . . ?
C128 N103 H13N 119.2 . . ?
C127 N103 H13N 119.2 . . ?
C103 C104 C105 121(2) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 H104 119.7 . . ?
C104 C105 C106 120(2) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C101 C106 C105 117.9(19) . . ?
C101 C106 C107 124.6(18) . . ?
C105 C106 C107 117.3(19) . . ?
O100 C107 N100 120.4(18) . . ?
O100 C107 C106 120.9(18) . . ?
N100 C107 C106 118.7(18) . . ?
C109 C108 C113 119.4(18) . . ?
C109 C108 N100 122.0(19) . . ?
C113 C108 N100 118.6(18) . . ?
C108 C109 C110 122.1(19) . . ?
C108 C109 H109 118.9 . . ?
C110 C109 H109 118.9 . . ?
C111 C110 C109 116.7(19) . . ?
C111 C110 H110 121.6 . . ?
C109 C110 H110 121.6 . . ?
C112 C111 C110 122(2) . . ?
C112 C111 H111 119.0 . . ?
C110 C111 H111 119.0 . . ?
C111 C112 C113 121.0(19) . . ?
C111 C112 H112 119.5 . . ?
C113 C112 H112 119.5 . . ?
C112 C113 N101 120.6(18) . . ?
C112 C113 C108 118.6(19) . . ?
N101 C113 C108 120.7(17) . . ?
O101 C114 N101 122.2(17) . . ?
O101 C114 C115 123.5(16) . . ?
N101 C114 C115 114.3(16) . . ?
C116 C115 C120 119.5(16) . . ?
C116 C115 C114 124.3(16) . . ?
C120 C115 C114 116.2(15) . . ?
C115 C116 C117 120.3(17) . . ?
C115 C116 H116 119.9 . . ?
C117 C116 H116 119.9 . . ?
C118 C117 C116 118.8(17) . . ?
C118 C117 H117 120.6 . . ?
C116 C117 H117 120.6 . . ?
C117 C118 C119 120.8(18) . . ?
C117 C118 H118 119.6 . . ?
C119 C118 H118 119.6 . . ?
C120 C119 C118 120.2(17) . . ?
C120 C119 C121 119.2(15) . . ?
C118 C119 C121 120.6(16) . . ?
C119 C120 C115 120.3(15) . . ?
C119 C120 H120 119.9 . . ?
C115 C120 H120 119.9 . . ?
O102 C121 N102 125.1(17) . . ?
O102 C121 C119 120.6(18) . . ?
N102 C121 C119 114.2(15) . . ?
C127 C122 C123 122.0(18) . . ?
C127 C122 N102 117.2(16) . . ?
C123 C122 N102 120.7(18) . . ?
C122 C123 C124 117.7(19) . . ?
C122 C123 H123 121.2 . . ?
C124 C123 H123 121.2 . . ?
C125 C124 C123 120.0(18) . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 122.2(19) . . ?
C124 C125 H125 118.9 . . ?
C126 C125 H125 118.9 . . ?
C127 C126 C125 118.0(19) . . ?
C127 C126 H126 121.0 . . ?
C125 C126 H126 121.0 . . ?
C122 C127 C126 120.1(18) . . ?
C122 C127 N103 117.9(17) . . ?
C126 C127 N103 121.9(18) . . ?
O103 C128 N103 123.5(19) . . ?
O103 C128 C129 122(2) . . ?
N103 C128 C129 114.4(18) . . ?
C130 C129 C134 119.5(18) . . ?
C130 C129 C128 125.0(18) . . ?
C134 C129 C128 115.4(18) . . ?
C131 C130 C129 121.4(19) . . ?
C131 C130 H130 119.3 . . ?
C129 C130 H130 119.3 . . ?
C130 C131 C132 119(2) . . ?
C130 C131 H131 120.7 . . ?
C132 C131 H131 120.7 . . ?
C133 C132 C131 122(2) . . ?
C133 C132 H132 118.8 . . ?
C131 C132 H132 118.8 . . ?
C132 C133 C134 119(2) . . ?
C132 C133 H133 120.3 . . ?
C134 C133 H133 120.3 . . ?
C133 C134 C129 118(2) . . ?
C133 C134 H134 120.9 . . ?
C129 C134 H134 120.9 . . ?
C207 N200 C208 121.1(17) . . ?
C207 N200 H20N 119.5 . . ?
C208 N200 H20N 119.5 . . ?
C214 N201 C213 124.6(14) . . ?
C214 N201 H21N 117.7 . . ?
C213 N201 H21N 117.7 . . ?
C206 C201 C202 119(2) . . ?
C206 C201 H201 120.5 . . ?
C202 C201 H201 120.5 . . ?
C203 C202 C201 123(2) . . ?
C203 C202 H202 118.4 . . ?
C201 C202 H202 118.4 . . ?
C221 N202 C222 124.4(15) . . ?
C221 N202 H22N 117.8 . . ?
C222 N202 H22N 117.8 . . ?
C228 N203 C227 123.4(17) . . ?
C228 N203 H23N 118.3 . . ?
C227 N203 H23N 118.3 . . ?
C202 C203 C204 117(2) . . ?
C202 C203 H203 121.7 . . ?
C204 C203 H203 121.7 . . ?
C205 C204 C203 122(2) . . ?
C205 C204 H204 119.1 . . ?
C203 C204 H204 119.1 . . ?
C206 C205 C204 120(2) . . ?
C206 C205 H205 119.9 . . ?
C204 C205 H205 119.9 . . ?
C205 C206 C201 119(2) . . ?
C205 C206 C207 124.7(18) . . ?
C201 C206 C207 116.1(19) . . ?
O200 C207 N200 123.9(18) . . ?
O200 C207 C206 121.0(18) . . ?
N200 C207 C206 115.1(18) . . ?
C209 C208 C213 121.3(18) . . ?
C209 C208 N200 120.8(18) . . ?
C213 C208 N200 117.9(18) . . ?
C208 C209 C210 118.8(19) . . ?
C208 C209 H209 120.6 . . ?
C210 C209 H209 120.6 . . ?
C211 C210 C209 121(2) . . ?
C211 C210 H210 119.4 . . ?
C209 C210 H210 119.4 . . ?
C210 C211 C212 117.4(18) . . ?
C210 C211 H211 121.3 . . ?
C212 C211 H211 121.3 . . ?
C213 C212 C211 122.4(19) . . ?
C213 C212 H212 118.8 . . ?
C211 C212 H212 118.8 . . ?
C212 C213 C208 118.9(19) . . ?
C212 C213 N201 121.8(17) . . ?
C208 C213 N201 119.3(17) . . ?
O201 C214 N201 121.9(17) . . ?
O201 C214 C215 124.5(17) . . ?
N201 C214 C215 113.6(15) . . ?
C216 C215 C220 118.2(17) . . ?
C216 C215 C214 124.9(17) . . ?
C220 C215 C214 117.0(15) . . ?
C215 C216 C217 122.2(18) . . ?
C215 C216 H216 118.9 . . ?
C217 C216 H216 118.9 . . ?
C218 C217 C216 120.1(17) . . ?
C218 C217 H217 119.9 . . ?
C216 C217 H217 119.9 . . ?
C217 C218 C219 120.2(18) . . ?
C217 C218 H218 119.9 . . ?
C219 C218 H218 119.9 . . ?
C220 C219 C218 117.7(17) . . ?
C220 C219 C221 120.9(16) . . ?
C218 C219 C221 121.4(16) . . ?
C219 C220 C215 121.4(16) . . ?
C219 C220 H220 119.3 . . ?
C215 C220 H220 119.3 . . ?
O202 C221 N202 124.5(18) . . ?
O202 C221 C219 118.5(17) . . ?
N202 C221 C219 117.0(16) . . ?
C223 C222 C227 119.8(18) . . ?
C223 C222 N202 119.5(17) . . ?
C227 C222 N202 120.7(16) . . ?
C222 C223 C224 120.2(18) . . ?
C222 C223 H223 119.9 . . ?
C224 C223 H223 119.9 . . ?
C225 C224 C223 116.3(18) . . ?
C225 C224 H224 121.8 . . ?
C223 C224 H224 121.8 . . ?
C224 C225 C226 125.6(19) . . ?
C224 C225 H225 117.2 . . ?
C226 C225 H225 117.2 . . ?
C225 C226 C227 117.2(18) . . ?
C225 C226 H226 121.4 . . ?
C227 C226 H226 121.4 . . ?
C226 C227 C222 120.8(17) . . ?
C226 C227 N203 121.4(17) . . ?
C222 C227 N203 117.8(17) . . ?
O203 C228 N203 123.3(19) . . ?
O203 C228 C229 121.3(19) . . ?
N203 C228 C229 115.2(19) . . ?
C234 C229 C230 118.4(18) . . ?
C234 C229 C228 116.7(17) . . ?
C230 C229 C228 124.9(19) . . ?
C229 C230 C231 124(2) . . ?
C229 C230 H230 118.2 . . ?
C231 C230 H230 118.2 . . ?
C230 C231 C232 117(2) . . ?
C230 C231 H231 121.7 . . ?
C232 C231 H231 121.7 . . ?
C233 C232 C231 119(2) . . ?
C233 C232 H232 120.3 . . ?
C231 C232 H232 120.3 . . ?
C234 C233 C232 122(2) . . ?
C234 C233 H233 119.1 . . ?
C232 C233 H233 119.1 . . ?
C229 C234 C233 120(2) . . ?
C229 C234 H234 120.1 . . ?
C233 C234 H234 120.1 . . ?
C307 N300 C308 122.9(17) . . ?
C307 N300 H30N 118.6 . . ?
C308 N300 H30N 118.6 . . ?
C314 N301 C313 122.0(14) . . ?
C314 N301 H31N 119.0 . . ?
C313 N301 H31N 119.0 . . ?
C302 C301 C306 119.7(19) . . ?
C302 C301 H301 120.1 . . ?
C306 C301 H301 120.1 . . ?
C321 N302 C322 123.9(14) . . ?
C321 N302 H32N 118.0 . . ?
C322 N302 H32N 118.0 . . ?
C301 C302 C303 118.7(19) . . ?
C301 C302 H302 120.6 . . ?
C303 C302 H302 120.6 . . ?
C328 N303 C327 121.8(16) . . ?
C328 N303 H33N 119.1 . . ?
C327 N303 H33N 119.1 . . ?
C304 C303 C302 124(2) . . ?
C304 C303 H303 118.2 . . ?
C302 C303 H303 118.2 . . ?
C303 C304 C305 118(2) . . ?
C303 C304 H304 121.2 . . ?
C305 C304 H304 121.2 . . ?
C304 C305 C306 120(2) . . ?
C304 C305 H305 120.0 . . ?
C306 C305 H305 120.0 . . ?
C301 C306 C305 120.3(18) . . ?
C301 C306 C307 117.1(17) . . ?
C305 C306 C307 122.6(18) . . ?
O300 C307 N300 125(2) . . ?
O300 C307 C306 118.7(18) . . ?
N300 C307 C306 116.1(18) . . ?
C309 C308 C313 120.0(18) . . ?
C309 C308 N300 121.8(18) . . ?
C313 C308 N300 118.0(17) . . ?
C310 C309 C308 119(2) . . ?
C310 C309 H309 120.7 . . ?
C308 C309 H309 120.7 . . ?
C309 C310 C311 121.4(19) . . ?
C309 C310 H310 119.3 . . ?
C311 C310 H310 119.3 . . ?
C312 C311 C310 121.3(17) . . ?
C312 C311 H311 119.4 . . ?
C310 C311 H311 119.4 . . ?
C311 C312 C313 119.0(18) . . ?
C311 C312 H312 120.5 . . ?
C313 C312 H312 120.5 . . ?
C312 C313 C308 119.6(17) . . ?
C312 C313 N301 122.7(17) . . ?
C308 C313 N301 117.6(17) . . ?
O301 C314 N301 125.6(16) . . ?
O301 C314 C315 120.1(17) . . ?
N301 C314 C315 114.3(13) . . ?
C320 C315 C316 119.4(17) . . ?
C320 C315 C314 120.3(16) . . ?
C316 C315 C314 120.2(17) . . ?
C317 C316 C315 119.1(19) . . ?
C317 C316 H316 120.4 . . ?
C315 C316 H316 120.4 . . ?
C318 C317 C316 119.8(18) . . ?
C318 C317 H317 120.1 . . ?
C316 C317 H317 120.1 . . ?
C317 C318 C319 121.1(18) . . ?
C317 C318 H318 119.4 . . ?
C319 C318 H318 119.4 . . ?
C320 C319 C318 116.8(17) . . ?
C320 C319 C321 120.2(16) . . ?
C318 C319 C321 122.9(17) . . ?
C315 C320 C319 123.5(16) . . ?
C315 C320 H320 118.2 . . ?
C319 C320 H320 118.2 . . ?
O302 C321 N302 123.2(16) . . ?
O302 C321 C319 121.5(17) . . ?
N302 C321 C319 115.3(15) . . ?
C323 C322 C327 121.3(19) . . ?
C323 C322 N302 121.6(17) . . ?
C327 C322 N302 117.1(17) . . ?
C322 C323 C324 121.8(19) . . ?
C322 C323 H323 119.1 . . ?
C324 C323 H323 119.1 . . ?
C323 C324 C325 118.5(18) . . ?
C323 C324 H324 120.7 . . ?
C325 C324 H324 120.7 . . ?
C324 C325 C326 120.0(19) . . ?
C324 C325 H325 120.0 . . ?
C326 C325 H325 120.0 . . ?
C327 C326 C325 119.9(19) . . ?
C327 C326 H326 120.0 . . ?
C325 C326 H326 120.0 . . ?
C322 C327 C326 118.5(18) . . ?
C322 C327 N303 119.9(18) . . ?
C326 C327 N303 121.6(18) . . ?
O303 C328 N303 126.1(17) . . ?
O303 C328 C329 121.0(17) . . ?
N303 C328 C329 112.9(17) . . ?
C330 C329 C334 119.8(18) . . ?
C330 C329 C328 123.9(18) . . ?
C334 C329 C328 116.2(17) . . ?
C329 C330 C331 121(2) . . ?
C329 C330 H330 119.4 . . ?
C331 C330 H330 119.4 . . ?
C330 C331 C332 121(2) . . ?
C330 C331 H331 119.6 . . ?
C332 C331 H331 119.6 . . ?
C333 C332 C331 117(2) . . ?
C333 C332 H332 121.7 . . ?
C331 C332 H332 121.7 . . ?
C332 C333 C334 124(2) . . ?
C332 C333 H333 118.2 . . ?
C334 C333 H333 118.2 . . ?
C329 C334 C333 117.9(18) . . ?
C329 C334 H334 121.0 . . ?
C333 C334 H334 121.0 . . ?
C407 N400 C408 123.0(16) . . ?
C407 N400 H40N 118.5 . . ?
C408 N400 H40N 118.5 . . ?
C406 C401 C402 120.0(19) . . ?
C406 C401 H401 120.0 . . ?
C402 C401 H401 120.0 . . ?
C414 N401 C413 123.3(15) . . ?
C414 N401 H41N 118.3 . . ?
C413 N401 H41N 118.3 . . ?
C403 C402 C401 120(2) . . ?
C403 C402 H402 120.2 . . ?
C401 C402 H402 120.2 . . ?
C421 N402 C422 124.0(14) . . ?
C421 N402 H42N 118.0 . . ?
C422 N402 H42N 118.0 . . ?
C402 C403 C404 119(2) . . ?
C402 C403 H403 120.6 . . ?
C404 C403 H403 120.6 . . ?
C428 N403 C427 125.4(16) . . ?
C428 N403 H43N 117.3 . . ?
C427 N403 H43N 117.3 . . ?
C405 C404 C403 121(2) . . ?
C405 C404 H404 119.4 . . ?
C403 C404 H404 119.4 . . ?
C406 C405 C404 120(2) . . ?
C406 C405 H405 120.1 . . ?
C404 C405 H405 120.1 . . ?
C405 C406 C401 120.3(18) . . ?
C405 C406 C407 124.5(18) . . ?
C401 C406 C407 115.1(18) . . ?
O400 C407 N400 122.5(18) . . ?
O400 C407 C406 122.2(18) . . ?
N400 C407 C406 115.2(18) . . ?
C413 C408 N400 122.2(16) . . ?
C413 C408 C409 117.8(17) . . ?
N400 C408 C409 120.0(16) . . ?
C410 C409 C408 118.4(18) . . ?
C410 C409 H409 120.8 . . ?
C408 C409 H409 120.8 . . ?
C409 C410 C411 122.1(18) . . ?
C409 C410 H410 119.0 . . ?
C411 C410 H410 118.9 . . ?
C412 C411 C410 119.2(17) . . ?
C412 C411 H411 120.4 . . ?
C410 C411 H411 120.4 . . ?
C413 C412 C411 118.4(18) . . ?
C413 C412 H412 120.8 . . ?
C411 C412 H412 120.8 . . ?
C408 C413 C412 124.1(17) . . ?
C408 C413 N401 117.4(15) . . ?
C412 C413 N401 118.4(16) . . ?
O401 C414 N401 124.5(18) . . ?
O401 C414 C415 120.3(18) . . ?
N401 C414 C415 115.1(16) . . ?
C420 C415 C416 118.5(17) . . ?
C420 C415 C414 118.5(16) . . ?
C416 C415 C414 123.0(17) . . ?
C417 C416 C415 120.8(18) . . ?
C417 C416 H416 119.6 . . ?
C415 C416 H416 119.6 . . ?
C416 C417 C418 120.4(19) . . ?
C416 C417 H417 119.8 . . ?
C418 C417 H417 119.8 . . ?
C419 C418 C417 120.5(19) . . ?
C419 C418 H418 119.8 . . ?
C417 C418 H418 119.8 . . ?
C420 C419 C418 117.8(17) . . ?
C420 C419 C421 121.8(16) . . ?
C418 C419 C421 120.3(18) . . ?
C415 C420 C419 122.0(16) . . ?
C415 C420 H420 119.0 . . ?
C419 C420 H420 119.0 . . ?
O402 C421 N402 123.9(17) . . ?
O402 C421 C419 120.4(18) . . ?
N402 C421 C419 115.6(15) . . ?
C423 C422 C427 120.8(19) . . ?
C423 C422 N402 121.1(17) . . ?
C427 C422 N402 118.1(16) . . ?
C422 C423 C424 118.8(18) . . ?
C422 C423 H423 120.6 . . ?
C424 C423 H423 120.6 . . ?
C425 C424 C423 121.8(18) . . ?
C425 C424 H424 119.1 . . ?
C423 C424 H424 119.1 . . ?
C426 C425 C424 119.7(19) . . ?
C426 C425 H425 120.2 . . ?
C424 C425 H425 120.2 . . ?
C425 C426 C427 119.6(18) . . ?
C425 C426 H426 120.2 . . ?
C427 C426 H426 120.2 . . ?
C422 C427 N403 120.2(17) . . ?
C422 C427 C426 119.2(17) . . ?
N403 C427 C426 120.7(17) . . ?
O403 C428 N403 119.6(18) . . ?
O403 C428 C429 123.3(18) . . ?
N403 C428 C429 117.2(17) . . ?
C430 C429 C434 118.1(19) . . ?
C430 C429 C428 127.0(18) . . ?
C434 C429 C428 114.7(17) . . ?
C429 C430 C431 122(2) . . ?
C429 C430 H430 118.8 . . ?
C431 C430 H430 118.8 . . ?
C430 C431 C432 122(2) . . ?
C430 C431 H431 119.0 . . ?
C432 C431 H431 119.0 . . ?
C431 C432 C433 115(2) . . ?
C431 C432 H432 122.6 . . ?
C433 C432 H432 122.6 . . ?
C434 C433 C432 123(2) . . ?
C434 C433 H433 118.3 . . ?
C432 C433 H433 118.3 . . ?
C433 C434 C429 119(2) . . ?
C433 C434 H434 120.6 . . ?
C429 C434 H434 120.6 . . ?
C513 N500 C509 112.9(16) . . ?
C513 N500 C505 105.1(13) . . ?
C509 N500 C505 111.0(13) . . ?
C513 N500 C501 110.5(13) . . ?
C509 N500 C501 107.3(13) . . ?
C505 N500 C501 109.9(15) . . ?
C502 C501 N500 116.8(16) . . ?
C502 C501 H50A 108.1 . . ?
N500 C501 H50A 108.1 . . ?
C502 C501 H50B 108.1 . . ?
N500 C501 H50B 108.1 . . ?
H50A C501 H50B 107.3 . . ?
C501 C502 C503 108.3(17) . . ?
C501 C502 H50C 110.0 . . ?
C503 C502 H50C 110.0 . . ?
C501 C502 H50D 110.0 . . ?
C503 C502 H50D 110.0 . . ?
H50C C502 H50D 108.4 . . ?
C504 C503 C502 113(2) . . ?
C504 C503 H50E 108.9 . . ?
C502 C503 H50E 108.9 . . ?
C504 C503 H50F 108.9 . . ?
C502 C503 H50F 108.9 . . ?
H50E C503 H50F 107.7 . . ?
C503 C504 H50G 109.5 . . ?
C503 C504 H50H 109.5 . . ?
H50G C504 H50H 109.5 . . ?
C503 C504 H50I 109.5 . . ?
H50G C504 H50I 109.5 . . ?
H50H C504 H50I 109.5 . . ?
C506 C505 N500 117.0(15) . . ?
C506 C505 H50J 108.0 . . ?
N500 C505 H50J 108.0 . . ?
C506 C505 H50K 108.0 . . ?
N500 C505 H50K 108.0 . . ?
H50J C505 H50K 107.3 . . ?
C505 C506 C507 112.3(18) . . ?
C505 C506 H50L 109.1 . . ?
C507 C506 H50L 109.1 . . ?
C505 C506 H50M 109.1 . . ?
C507 C506 H50M 109.1 . . ?
H50L C506 H50M 107.9 . . ?
C508 C507 C506 117(2) . . ?
C508 C507 H50N 108.0 . . ?
C506 C507 H50N 108.0 . . ?
C508 C507 H50O 108.0 . . ?
C506 C507 H50O 108.0 . . ?
H50N C507 H50O 107.2 . . ?
C507 C508 H50P 109.5 . . ?
C507 C508 H50Q 109.5 . . ?
H50P C508 H50Q 109.5 . . ?
C507 C508 H50R 109.5 . . ?
H50P C508 H50R 109.5 . . ?
H50Q C508 H50R 109.5 . . ?
C510 C509 N500 116.3(15) . . ?
C510 C509 H50S 108.2 . . ?
N500 C509 H50S 108.2 . . ?
C510 C509 H50T 108.2 . . ?
N500 C509 H50T 108.2 . . ?
H50S C509 H50T 107.4 . . ?
C509 C510 C511 108.5(16) . . ?
C509 C510 H51A 110.0 . . ?
C511 C510 H51A 110.0 . . ?
C509 C510 H51B 110.0 . . ?
C511 C510 H51B 110.0 . . ?
H51A C510 H51B 108.4 . . ?
C512 C511 C510 115.3(19) . . ?
C512 C511 H51C 108.4 . . ?
C510 C511 H51C 108.4 . . ?
C512 C511 H51D 108.4 . . ?
C510 C511 H51D 108.4 . . ?
H51C C511 H51D 107.5 . . ?
C511 C512 H51E 109.5 . . ?
C511 C512 H51F 109.5 . . ?
H51E C512 H51F 109.5 . . ?
C511 C512 H51G 109.5 . . ?
H51E C512 H51G 109.5 . . ?
H51F C512 H51G 109.5 . . ?
N500 C513 C514 114.4(14) . . ?
N500 C513 H51H 108.7 . . ?
C514 C513 H51H 108.7 . . ?
N500 C513 H51I 108.7 . . ?
C514 C513 H51I 108.7 . . ?
H51H C513 H51I 107.6 . . ?
C515 C514 C513 109.8(15) . . ?
C515 C514 H51J 109.7 . . ?
C513 C514 H51J 109.7 . . ?
C515 C514 H51K 109.7 . . ?
C513 C514 H51K 109.7 . . ?
H51J C514 H51K 108.2 . . ?
C516 C515 C514 113.4(17) . . ?
C516 C515 H51L 108.9 . . ?
C514 C515 H51L 108.9 . . ?
C516 C515 H51M 108.9 . . ?
C514 C515 H51M 108.9 . . ?
H51L C515 H51M 107.7 . . ?
C515 C516 H51N 109.5 . . ?
C515 C516 H51O 109.5 . . ?
H51N C516 H51O 109.5 . . ?
C515 C516 H51P 109.5 . . ?
H51N C516 H51P 109.5 . . ?
H51O C516 H51P 109.5 . . ?
C601 N600 C613 111.8(15) . . ?
C601 N600 C605 113.8(15) . . ?
C613 N600 C605 105.9(14) . . ?
C601 N600 C609 104.2(13) . . ?
C613 N600 C609 110.2(15) . . ?
C605 N600 C609 111.0(14) . . ?
N600 C601 C602 115.5(15) . . ?
N600 C601 H60A 108.4 . . ?
C602 C601 H60A 108.4 . . ?
N600 C601 H60B 108.4 . . ?
C602 C601 H60B 108.4 . . ?
H60A C601 H60B 107.5 . . ?
C603 C602 C601 111.5(17) . . ?
C603 C602 H60C 109.3 . . ?
C601 C602 H60C 109.3 . . ?
C603 C602 H60D 109.3 . . ?
C601 C602 H60D 109.3 . . ?
H60C C602 H60D 108.0 . . ?
C604 C603 C602 118(2) . . ?
C604 C603 H60E 107.8 . . ?
C602 C603 H60E 107.8 . . ?
C604 C603 H60F 107.8 . . ?
C602 C603 H60F 107.8 . . ?
H60E C603 H60F 107.2 . . ?
C603 C604 H60G 109.5 . . ?
C603 C604 H60H 109.5 . . ?
H60G C604 H60H 109.5 . . ?
C603 C604 H60I 109.5 . . ?
H60G C604 H60I 109.5 . . ?
H60H C604 H60I 109.5 . . ?
C606 C605 N600 116.2(16) . . ?
C606 C605 H60J 108.2 . . ?
N600 C605 H60J 108.2 . . ?
C606 C605 H60K 108.2 . . ?
N600 C605 H60K 108.2 . . ?
H60J C605 H60K 107.4 . . ?
C605 C606 C607 108.3(19) . . ?
C605 C606 H60L 110.0 . . ?
C607 C606 H60L 110.0 . . ?
C605 C606 H60M 110.0 . . ?
C607 C606 H60M 110.0 . . ?
H60L C606 H60M 108.4 . . ?
C608 C607 C606 118(3) . . ?
C608 C607 H60N 107.9 . . ?
C606 C607 H60N 107.9 . . ?
C608 C607 H60O 107.9 . . ?
C606 C607 H60O 107.9 . . ?
H60N C607 H60O 107.2 . . ?
C607 C608 H60P 109.5 . . ?
C607 C608 H60Q 109.5 . . ?
H60P C608 H60Q 109.5 . . ?
C607 C608 H60R 109.5 . . ?
H60P C608 H60R 109.5 . . ?
H60Q C608 H60R 109.5 . . ?
C610 C609 N600 115.7(14) . . ?
C610 C609 H60S 108.4 . . ?
N600 C609 H60S 108.4 . . ?
C610 C609 H60T 108.4 . . ?
N600 C609 H60T 108.4 . . ?
H60S C609 H60T 107.4 . . ?
C609 C610 C611 110.9(15) . . ?
C609 C610 H61A 109.5 . . ?
C611 C610 H61A 109.5 . . ?
C609 C610 H61B 109.5 . . ?
C611 C610 H61B 109.5 . . ?
H61A C610 H61B 108.0 . . ?
C612 C611 C610 111.3(16) . . ?
C612 C611 H61C 109.4 . . ?
C610 C611 H61C 109.4 . . ?
C612 C611 H61D 109.4 . . ?
C610 C611 H61D 109.4 . . ?
H61C C611 H61D 108.0 . . ?
C611 C612 H61E 109.5 . . ?
C611 C612 H61F 109.5 . . ?
H61E C612 H61F 109.5 . . ?
C611 C612 H61G 109.5 . . ?
H61E C612 H61G 109.5 . . ?
H61F C612 H61G 109.5 . . ?
C614 C613 N600 115.1(15) . . ?
C614 C613 H61H 108.5 . . ?
N600 C613 H61H 108.5 . . ?
C614 C613 H61I 108.5 . . ?
N600 C613 H61I 108.5 . . ?
H61H C613 H61I 107.5 . . ?
C613 C614 C615 111.0(15) . . ?
C613 C614 H61J 109.4 . . ?
C615 C614 H61J 109.4 . . ?
C613 C614 H61K 109.4 . . ?
C615 C614 H61K 109.4 . . ?
H61J C614 H61K 108.0 . . ?
C614 C615 C616 112.1(18) . . ?
C614 C615 H61L 109.2 . . ?
C616 C615 H61L 109.2 . . ?
C614 C615 H61M 109.2 . . ?
C616 C615 H61M 109.2 . . ?
H61L C615 H61M 107.9 . . ?
C615 C616 H61N 109.5 . . ?
C615 C616 H61O 109.5 . . ?
H61N C616 H61O 109.5 . . ?
C615 C616 H61P 109.5 . . ?
H61N C616 H61P 109.5 . . ?
H61O C616 H61P 109.5 . . ?
C705 N700 C701 113.1(14) . . ?
C705 N700 C713 104.9(12) . . ?
C701 N700 C713 110.3(14) . . ?
C705 N700 C709 111.4(16) . . ?
C701 N700 C709 105.9(12) . . ?
C713 N700 C709 111.3(13) . . ?
C702 C701 N700 117.0(14) . . ?
C702 C701 H70A 108.0 . . ?
N700 C701 H70A 108.0 . . ?
C702 C701 H70B 108.0 . . ?
N700 C701 H70B 108.0 . . ?
H70A C701 H70B 107.3 . . ?
C703 C702 C701 110.0(15) . . ?
C703 C702 H70C 109.7 . . ?
C701 C702 H70C 109.7 . . ?
C703 C702 H70D 109.7 . . ?
C701 C702 H70D 109.7 . . ?
H70C C702 H70D 108.2 . . ?
C704 C703 C702 113.7(19) . . ?
C704 C703 H70E 108.8 . . ?
C702 C703 H70E 108.8 . . ?
C704 C703 H70F 108.8 . . ?
C702 C703 H70F 108.8 . . ?
H70E C703 H70F 107.7 . . ?
C703 C704 H70G 109.5 . . ?
C703 C704 H70H 109.5 . . ?
H70G C704 H70H 109.5 . . ?
C703 C704 H70I 109.5 . . ?
H70G C704 H70I 109.5 . . ?
H70H C704 H70I 109.5 . . ?
C706 C705 N700 113.6(14) . . ?
C706 C705 H70J 108.8 . . ?
N700 C705 H70J 108.8 . . ?
C706 C705 H70K 108.8 . . ?
N700 C705 H70K 108.8 . . ?
H70J C705 H70K 107.7 . . ?
C705 C706 C707 107.9(16) . . ?
C705 C706 H70L 110.1 . . ?
C707 C706 H70L 110.1 . . ?
C705 C706 H70M 110.1 . . ?
C707 C706 H70M 110.1 . . ?
H70L C706 H70M 108.4 . . ?
C708 C707 C706 111.8(17) . . ?
C708 C707 H70N 109.3 . . ?
C706 C707 H70N 109.3 . . ?
C708 C707 H70O 109.3 . . ?
C706 C707 H70O 109.3 . . ?
H70N C707 H70O 107.9 . . ?
C707 C708 H70P 109.5 . . ?
C707 C708 H70Q 109.5 . . ?
H70P C708 H70Q 109.5 . . ?
C707 C708 H70R 109.5 . . ?
H70P C708 H70R 109.5 . . ?
H70Q C708 H70R 109.5 . . ?
C710 C709 N700 115.6(15) . . ?
C710 C709 H70S 108.4 . . ?
N700 C709 H70S 108.4 . . ?
C710 C709 H70T 108.4 . . ?
N700 C709 H70T 108.4 . . ?
H70S C709 H70T 107.5 . . ?
C709 C710 C711 109.8(16) . . ?
C709 C710 H71A 109.7 . . ?
C711 C710 H71A 109.7 . . ?
C709 C710 H71B 109.7 . . ?
C711 C710 H71B 109.7 . . ?
H71A C710 H71B 108.2 . . ?
C712 C711 C710 113.4(16) . . ?
C712 C711 H71C 108.9 . . ?
C710 C711 H71C 108.9 . . ?
C712 C711 H71D 108.9 . . ?
C710 C711 H71D 108.9 . . ?
H71C C711 H71D 107.7 . . ?
C711 C712 H71E 109.5 . . ?
C711 C712 H71F 109.5 . . ?
H71E C712 H71F 109.5 . . ?
C711 C712 H71G 109.5 . . ?
H71E C712 H71G 109.5 . . ?
H71F C712 H71G 109.5 . . ?
C714 C713 N700 116.2(14) . . ?
C714 C713 H71H 108.2 . . ?
N700 C713 H71H 108.2 . . ?
C714 C713 H71I 108.2 . . ?
N700 C713 H71I 108.2 . . ?
H71H C713 H71I 107.4 . . ?
C713 C714 C715 109.2(16) . . ?
C713 C714 H71J 109.8 . . ?
C715 C714 H71J 109.8 . . ?
C713 C714 H71K 109.8 . . ?
C715 C714 H71K 109.8 . . ?
H71J C714 H71K 108.3 . . ?
C716 C715 C714 113(2) . . ?
C716 C715 H71L 109.1 . . ?
C714 C715 H71L 109.1 . . ?
C716 C715 H71M 109.1 . . ?
C714 C715 H71M 109.1 . . ?
H71L C715 H71M 107.8 . . ?
C715 C716 H71N 109.5 . . ?
C715 C716 H71O 109.5 . . ?
H71N C716 H71O 109.5 . . ?
C715 C716 H71P 109.5 . . ?
H71N C716 H71P 109.5 . . ?
H71O C716 H71P 109.5 . . ?
C809 N800 C813 111.5(14) . . ?
C809 N800 C805 112.8(14) . . ?
C813 N800 C805 106.0(13) . . ?
C809 N800 C801 104.8(13) . . ?
C813 N800 C801 110.9(13) . . ?
C805 N800 C801 111.0(14) . . ?
N800 C801 C802 115.4(13) . . ?
N800 C801 H80A 108.4 . . ?
C802 C801 H80A 108.4 . . ?
N800 C801 H80B 108.4 . . ?
C802 C801 H80B 108.4 . . ?
H80A C801 H80B 107.5 . . ?
C803 C802 C801 109.3(13) . . ?
C803 C802 H80C 109.8 . . ?
C801 C802 H80C 109.8 . . ?
C803 C802 H80D 109.8 . . ?
C801 C802 H80D 109.8 . . ?
H80C C802 H80D 108.3 . . ?
C802 C803 C804 116.0(17) . . ?
C802 C803 H80E 108.3 . . ?
C804 C803 H80E 108.3 . . ?
C802 C803 H80F 108.3 . . ?
C804 C803 H80F 108.3 . . ?
H80E C803 H80F 107.4 . . ?
C803 C804 H80G 109.5 . . ?
C803 C804 H80H 109.5 . . ?
H80G C804 H80H 109.5 . . ?
C803 C804 H80I 109.5 . . ?
H80G C804 H80I 109.5 . . ?
H80H C804 H80I 109.5 . . ?
N800 C805 C806 115.1(13) . . ?
N800 C805 H80J 108.5 . . ?
C806 C805 H80J 108.5 . . ?
N800 C805 H80K 108.5 . . ?
C806 C805 H80K 108.5 . . ?
H80J C805 H80K 107.5 . . ?
C805 C806 C807 109.3(14) . . ?
C805 C806 H80L 109.8 . . ?
C807 C806 H80L 109.8 . . ?
C805 C806 H80M 109.8 . . ?
C807 C806 H80M 109.8 . . ?
H80L C806 H80M 108.3 . . ?
C808 C807 C806 113.3(17) . . ?
C808 C807 H80N 108.9 . . ?
C806 C807 H80N 108.9 . . ?
C808 C807 H80O 108.9 . . ?
C806 C807 H80O 108.9 . . ?
H80N C807 H80O 107.7 . . ?
C807 C808 H80P 109.5 . . ?
C807 C808 H80Q 109.5 . . ?
H80P C808 H80Q 109.5 . . ?
C807 C808 H80R 109.5 . . ?
H80P C808 H80R 109.5 . . ?
H80Q C808 H80R 109.5 . . ?
N800 C809 C810 114.0(15) . . ?
N800 C809 H80S 108.7 . . ?
C810 C809 H80S 108.7 . . ?
N800 C809 H80T 108.7 . . ?
C810 C809 H80T 108.7 . . ?
H80S C809 H80T 107.6 . . ?
C809 C810 C811 109.0(18) . . ?
C809 C810 H81A 109.9 . . ?
C811 C810 H81A 109.9 . . ?
C809 C810 H81B 109.9 . . ?
C811 C810 H81B 109.9 . . ?
H81A C810 H81B 108.3 . . ?
C812 C811 C810 112(2) . . ?
C812 C811 H81C 109.2 . . ?
C810 C811 H81C 109.2 . . ?
C812 C811 H81D 109.2 . . ?
C810 C811 H81D 109.2 . . ?
H81C C811 H81D 107.9 . . ?
C811 C812 H81E 109.5 . . ?
C811 C812 H81F 109.5 . . ?
H81E C812 H81F 109.5 . . ?
C811 C812 H81G 109.5 . . ?
H81E C812 H81G 109.5 . . ?
H81F C812 H81G 109.5 . . ?
N800 C813 C814 117.3(14) . . ?
N800 C813 H81H 108.0 . . ?
C814 C813 H81H 108.0 . . ?
N800 C813 H81I 108.0 . . ?
C814 C813 H81I 108.0 . . ?
H81H C813 H81I 107.2 . . ?
C815 C814 C813 109.2(16) . . ?
C815 C814 H81J 109.8 . . ?
C813 C814 H81J 109.8 . . ?
C815 C814 H81K 109.8 . . ?
C813 C814 H81K 109.8 . . ?
H81J C814 H81K 108.3 . . ?
C814 C815 C816 112.6(19) . . ?
C814 C815 H81L 109.1 . . ?
C816 C815 H81L 109.1 . . ?
C814 C815 H81M 109.1 . . ?
C816 C815 H81M 109.1 . . ?
H81L C815 H81M 107.8 . . ?
C815 C816 H81N 109.5 . . ?
C815 C816 H81O 109.5 . . ?
H81N C816 H81O 109.5 . . ?
C815 C816 H81P 109.5 . . ?
H81N C816 H81P 109.5 . . ?
H81O C816 H81P 109.5 . . ?
C901 N900 C903 100(3) . . ?
C901 N900 C902 139(3) . . ?
C903 N900 C902 119(3) . . ?
N900 C901 C903 42(2) . . ?
N900 C901 H90A 109.5 . . ?
C903 C901 H90A 151.3 . . ?
N900 C901 H90B 109.5 . . ?
C903 C901 H90B 86.2 . . ?
H90A C901 H90B 109.5 . . ?
N900 C901 H90C 109.5 . . ?
C903 C901 H90C 86.2 . . ?
H90A C901 H90C 109.5 . . ?
H90B C901 H90C 109.5 . . ?
N900 C902 H90D 109.5 . . ?
N900 C902 H90E 109.5 . . ?
H90D C902 H90E 109.5 . . ?
N900 C902 H90F 109.5 . . ?
H90D C902 H90F 109.5 . . ?
H90E C902 H90F 109.5 . . ?
O900 C903 N900 125(3) . . ?
O900 C903 C901 161(3) . . ?
N900 C903 C901 38.4(17) . . ?
O900 C903 H903 117.6 . . ?
N900 C903 H903 117.6 . . ?
C901 C903 H903 80.2 . . ?
C912 N910 C913 148(4) . . ?
C912 N910 C911 102(3) . . ?
C913 N910 C911 108(3) . . ?
N910 C911 H91A 109.5 . . ?
N910 C911 H91B 109.5 . . ?
H91A C911 H91B 109.5 . . ?
N910 C911 H91C 109.5 . . ?
H91A C911 H91C 109.5 . . ?
H91B C911 H91C 109.5 . . ?
N910 C912 H91D 109.5 . . ?
N910 C912 H91E 109.5 . . ?
H91D C912 H91E 109.5 . . ?
N910 C912 H91F 109.5 . . ?
H91D C912 H91F 109.5 . . ?
H91E C912 H91F 109.5 . . ?
O910 C913 N910 106(5) . . ?
O910 C913 H913 126.8 . . ?
N910 C913 H913 126.8 . . ?
C923 N920 C921 129(2) . . ?
C923 N920 C922 118(2) . . ?
C921 N920 C922 112(2) . . ?
N920 C921 H92A 109.5 . . ?
N920 C921 H92B 109.5 . . ?
H92A C921 H92B 109.5 . . ?
N920 C921 H92C 109.5 . . ?
H92A C921 H92C 109.5 . . ?
H92B C921 H92C 109.5 . . ?
N920 C922 H92D 109.5 . . ?
N920 C922 H92E 109.5 . . ?
H92D C922 H92E 109.5 . . ?
N920 C922 H92F 109.5 . . ?
H92D C922 H92F 109.5 . . ?
H92E C922 H92F 109.5 . . ?
O920 C923 N920 128(3) . . ?
O920 C923 H923 115.8 . . ?
N920 C923 H923 115.8 . . ?
C936 N934 C935 104(4) . . ?
C936 N934 C937 137(4) . . ?
C935 N934 C937 119(3) . . ?
N934 C935 H93A 109.5 . . ?
N934 C935 H93B 109.5 . . ?
H93A C935 H93B 109.5 . . ?
N934 C935 H93C 109.5 . . ?
H93A C935 H93C 109.5 . . ?
H93B C935 H93C 109.5 . . ?
O933 C936 N934 125(5) . . ?
O933 C936 H936 117.7 . . ?
N934 C936 H936 117.7 . . ?
N934 C937 H93D 109.5 . . ?
N934 C937 H93E 109.5 . . ?
H93D C937 H93E 109.5 . . ?
N934 C937 H93F 109.5 . . ?
H93D C937 H93F 109.5 . . ?
H93E C937 H93F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C106 C101 C102 C103 -3(3) . . . . ?
C101 C102 C103 C104 5(3) . . . . ?
C102 C103 C104 C105 -4(3) . . . . ?
C103 C104 C105 C106 2(3) . . . . ?
C102 C101 C106 C105 1(3) . . . . ?
C102 C101 C106 C107 175.8(19) . . . . ?
C104 C105 C106 C101 -1(3) . . . . ?
C104 C105 C106 C107 -176(2) . . . . ?
C108 N100 C107 O100 1(3) . . . . ?
C108 N100 C107 C106 178.8(17) . . . . ?
C101 C106 C107 O100 164.4(19) . . . . ?
C105 C106 C107 O100 -21(3) . . . . ?
C101 C106 C107 N100 -13(3) . . . . ?
C105 C106 C107 N100 161.4(18) . . . . ?
C107 N100 C108 C109 -43(3) . . . . ?
C107 N100 C108 C113 135.3(19) . . . . ?
C113 C108 C109 C110 4(3) . . . . ?
N100 C108 C109 C110 -177.7(16) . . . . ?
C108 C109 C110 C111 -1(3) . . . . ?
C109 C110 C111 C112 0(3) . . . . ?
C110 C111 C112 C113 -2(3) . . . . ?
C111 C112 C113 N101 -178.8(17) . . . . ?
C111 C112 C113 C108 4(3) . . . . ?
C114 N101 C113 C112 53(2) . . . . ?
C114 N101 C113 C108 -129.8(19) . . . . ?
C109 C108 C113 C112 -5(3) . . . . ?
N100 C108 C113 C112 176.1(16) . . . . ?
C109 C108 C113 N101 177.9(16) . . . . ?
N100 C108 C113 N101 -1(3) . . . . ?
C113 N101 C114 O101 -1(3) . . . . ?
C113 N101 C114 C115 178.3(16) . . . . ?
O101 C114 C115 C116 153.1(19) . . . . ?
N101 C114 C115 C116 -26(3) . . . . ?
O101 C114 C115 C120 -26(3) . . . . ?
N101 C114 C115 C120 154.9(15) . . . . ?
C120 C115 C116 C117 -1(3) . . . . ?
C114 C115 C116 C117 -179.9(17) . . . . ?
C115 C116 C117 C118 -3(3) . . . . ?
C116 C117 C118 C119 2(3) . . . . ?
C117 C118 C119 C120 2(3) . . . . ?
C117 C118 C119 C121 179.0(17) . . . . ?
C118 C119 C120 C115 -5(3) . . . . ?
C121 C119 C120 C115 177.4(15) . . . . ?
C116 C115 C120 C119 5(3) . . . . ?
C114 C115 C120 C119 -175.9(15) . . . . ?
C122 N102 C121 O102 9(3) . . . . ?
C122 N102 C121 C119 -168.6(16) . . . . ?
C120 C119 C121 O102 33(2) . . . . ?
C118 C119 C121 O102 -144.3(18) . . . . ?
C120 C119 C121 N102 -149.1(16) . . . . ?
C118 C119 C121 N102 34(2) . . . . ?
C121 N102 C122 C127 123.1(19) . . . . ?
C121 N102 C122 C123 -59(3) . . . . ?
C127 C122 C123 C124 -2(3) . . . . ?
N102 C122 C123 C124 -179.3(17) . . . . ?
C122 C123 C124 C125 1(3) . . . . ?
C123 C124 C125 C126 1(3) . . . . ?
C124 C125 C126 C127 -2(3) . . . . ?
C123 C122 C127 C126 0(3) . . . . ?
N102 C122 C127 C126 178.2(16) . . . . ?
C123 C122 C127 N103 -176.8(17) . . . . ?
N102 C122 C127 N103 1(2) . . . . ?
C125 C126 C127 C122 1(3) . . . . ?
C125 C126 C127 N103 178.4(16) . . . . ?
C128 N103 C127 C122 -115(2) . . . . ?
C128 N103 C127 C126 68(2) . . . . ?
C127 N103 C128 O103 -11(3) . . . . ?
C127 N103 C128 C129 167.1(16) . . . . ?
O103 C128 C129 C130 -160.8(19) . . . . ?
N103 C128 C129 C130 21(3) . . . . ?
O103 C128 C129 C134 23(3) . . . . ?
N103 C128 C129 C134 -154.7(19) . . . . ?
C134 C129 C130 C131 -2(3) . . . . ?
C128 C129 C130 C131 -177.5(19) . . . . ?
C129 C130 C131 C132 2(3) . . . . ?
C130 C131 C132 C133 2(4) . . . . ?
C131 C132 C133 C134 -4(4) . . . . ?
C132 C133 C134 C129 4(4) . . . . ?
C130 C129 C134 C133 -1(3) . . . . ?
C128 C129 C134 C133 175(2) . . . . ?
C206 C201 C202 C203 -1(3) . . . . ?
C201 C202 C203 C204 -2(3) . . . . ?
C202 C203 C204 C205 5(3) . . . . ?
C203 C204 C205 C206 -3(3) . . . . ?
C204 C205 C206 C201 0(3) . . . . ?
C204 C205 C206 C207 176.9(19) . . . . ?
C202 C201 C206 C205 2(3) . . . . ?
C202 C201 C206 C207 -175.2(18) . . . . ?
C208 N200 C207 O200 9(3) . . . . ?
C208 N200 C207 C206 -169.7(16) . . . . ?
C205 C206 C207 O200 174.6(19) . . . . ?
C201 C206 C207 O200 -8(3) . . . . ?
C205 C206 C207 N200 -7(3) . . . . ?
C201 C206 C207 N200 170.2(17) . . . . ?
C207 N200 C208 C209 -60(2) . . . . ?
C207 N200 C208 C213 120.4(19) . . . . ?
C213 C208 C209 C210 0(3) . . . . ?
N200 C208 C209 C210 -179.2(17) . . . . ?
C208 C209 C210 C211 1(3) . . . . ?
C209 C210 C211 C212 -2(3) . . . . ?
C210 C211 C212 C213 2(3) . . . . ?
C211 C212 C213 C208 -1(3) . . . . ?
C211 C212 C213 N201 177.3(17) . . . . ?
C209 C208 C213 C212 0(3) . . . . ?
N200 C208 C213 C212 179.1(16) . . . . ?
C209 C208 C213 N201 -178.3(17) . . . . ?
N200 C208 C213 N201 1(2) . . . . ?
C214 N201 C213 C212 57(3) . . . . ?
C214 N201 C213 C208 -125(2) . . . . ?
C213 N201 C214 O201 -8(3) . . . . ?
C213 N201 C214 C215 173.0(16) . . . . ?
O201 C214 C215 C216 152(2) . . . . ?
N201 C214 C215 C216 -30(3) . . . . ?
O201 C214 C215 C220 -26(3) . . . . ?
N201 C214 C215 C220 152.1(16) . . . . ?
C220 C215 C216 C217 -3(3) . . . . ?
C214 C215 C216 C217 179.2(18) . . . . ?
C215 C216 C217 C218 0(3) . . . . ?
C216 C217 C218 C219 0(3) . . . . ?
C217 C218 C219 C220 2(3) . . . . ?
C217 C218 C219 C221 179.9(18) . . . . ?
C218 C219 C220 C215 -5(3) . . . . ?
C221 C219 C220 C215 177.4(16) . . . . ?
C216 C215 C220 C219 5(3) . . . . ?
C214 C215 C220 C219 -176.7(16) . . . . ?
C222 N202 C221 O202 -1(3) . . . . ?
C222 N202 C221 C219 178.8(16) . . . . ?
C220 C219 C221 O202 31(2) . . . . ?
C218 C219 C221 O202 -146.4(17) . . . . ?
C220 C219 C221 N202 -148.0(17) . . . . ?
C218 C219 C221 N202 34(2) . . . . ?
C221 N202 C222 C223 -52(2) . . . . ?
C221 N202 C222 C227 126.8(18) . . . . ?
C227 C222 C223 C224 2(3) . . . . ?
N202 C222 C223 C224 -179.0(16) . . . . ?
C222 C223 C224 C225 -3(3) . . . . ?
C223 C224 C225 C226 3(3) . . . . ?
C224 C225 C226 C227 -2(3) . . . . ?
C225 C226 C227 C222 1(3) . . . . ?
C225 C226 C227 N203 179.0(16) . . . . ?
C223 C222 C227 C226 -1(3) . . . . ?
N202 C222 C227 C226 179.8(16) . . . . ?
C223 C222 C227 N203 -179.0(16) . . . . ?
N202 C222 C227 N203 2(2) . . . . ?
C228 N203 C227 C226 48(3) . . . . ?
C228 N203 C227 C222 -134.2(18) . . . . ?
C227 N203 C228 O203 -3(3) . . . . ?
C227 N203 C228 C229 172.2(16) . . . . ?
O203 C228 C229 C234 18(3) . . . . ?
N203 C228 C229 C234 -157.1(17) . . . . ?
O203 C228 C229 C230 -162.2(19) . . . . ?
N203 C228 C229 C230 23(3) . . . . ?
C234 C229 C230 C231 0(3) . . . . ?
C228 C229 C230 C231 -180(2) . . . . ?
C229 C230 C231 C232 3(3) . . . . ?
C230 C231 C232 C233 -2(3) . . . . ?
C231 C232 C233 C234 -2(4) . . . . ?
C230 C229 C234 C233 -4(3) . . . . ?
C228 C229 C234 C233 176(2) . . . . ?
C232 C233 C234 C229 5(4) . . . . ?
C306 C301 C302 C303 2(4) . . . . ?
C301 C302 C303 C304 -1(4) . . . . ?
C302 C303 C304 C305 0(4) . . . . ?
C303 C304 C305 C306 0(4) . . . . ?
C302 C301 C306 C305 -3(3) . . . . ?
C302 C301 C306 C307 178(2) . . . . ?
C304 C305 C306 C301 2(3) . . . . ?
C304 C305 C306 C307 -179(2) . . . . ?
C308 N300 C307 O300 -3(3) . . . . ?
C308 N300 C307 C306 172.2(15) . . . . ?
C301 C306 C307 O300 16(3) . . . . ?
C305 C306 C307 O300 -163.0(19) . . . . ?
C301 C306 C307 N300 -159.0(19) . . . . ?
C305 C306 C307 N300 22(3) . . . . ?
C307 N300 C308 C309 52(3) . . . . ?
C307 N300 C308 C313 -132.9(19) . . . . ?
C313 C308 C309 C310 1(3) . . . . ?
N300 C308 C309 C310 176.8(17) . . . . ?
C308 C309 C310 C311 -2(3) . . . . ?
C309 C310 C311 C312 2(3) . . . . ?
C310 C311 C312 C313 -1(3) . . . . ?
C311 C312 C313 C308 1(2) . . . . ?
C311 C312 C313 N301 179.8(16) . . . . ?
C309 C308 C313 C312 -1(3) . . . . ?
N300 C308 C313 C312 -176.5(15) . . . . ?
C309 C308 C313 N301 179.9(16) . . . . ?
N300 C308 C313 N301 4(2) . . . . ?
C314 N301 C313 C312 -55(2) . . . . ?
C314 N301 C313 C308 124.5(18) . . . . ?
C313 N301 C314 O301 7(3) . . . . ?
C313 N301 C314 C315 -173.7(15) . . . . ?
O301 C314 C315 C320 27(3) . . . . ?
N301 C314 C315 C320 -153.0(16) . . . . ?
O301 C314 C315 C316 -152.3(18) . . . . ?
N301 C314 C315 C316 28(2) . . . . ?
C320 C315 C316 C317 0(3) . . . . ?
C314 C315 C316 C317 178.7(17) . . . . ?
C315 C316 C317 C318 4(3) . . . . ?
C316 C317 C318 C319 -2(3) . . . . ?
C317 C318 C319 C320 -2(3) . . . . ?
C317 C318 C319 C321 -178.1(17) . . . . ?
C316 C315 C320 C319 -4(3) . . . . ?
C314 C315 C320 C319 176.7(16) . . . . ?
C318 C319 C320 C315 5(3) . . . . ?
C321 C319 C320 C315 -178.4(17) . . . . ?
C322 N302 C321 O302 -1(3) . . . . ?
C322 N302 C321 C319 177.6(16) . . . . ?
C320 C319 C321 O302 -33(3) . . . . ?
C318 C319 C321 O302 143.4(19) . . . . ?
C320 C319 C321 N302 148.4(17) . . . . ?
C318 C319 C321 N302 -36(3) . . . . ?
C321 N302 C322 C323 53(3) . . . . ?
C321 N302 C322 C327 -128.8(18) . . . . ?
C327 C322 C323 C324 1(3) . . . . ?
N302 C322 C323 C324 179.5(16) . . . . ?
C322 C323 C324 C325 0(3) . . . . ?
C323 C324 C325 C326 -1(3) . . . . ?
C324 C325 C326 C327 1(3) . . . . ?
C323 C322 C327 C326 -1(3) . . . . ?
N302 C322 C327 C326 -179.7(15) . . . . ?
C323 C322 C327 N303 177.9(16) . . . . ?
N302 C322 C327 N303 -1(2) . . . . ?
C325 C326 C327 C322 0(3) . . . . ?
C325 C326 C327 N303 -178.8(16) . . . . ?
C328 N303 C327 C322 121.0(19) . . . . ?
C328 N303 C327 C326 -60(2) . . . . ?
C327 N303 C328 O303 6(3) . . . . ?
C327 N303 C328 C329 -170.8(16) . . . . ?
O303 C328 C329 C330 154.3(19) . . . . ?
N303 C328 C329 C330 -28(3) . . . . ?
O303 C328 C329 C334 -26(3) . . . . ?
N303 C328 C329 C334 151.1(18) . . . . ?
C334 C329 C330 C331 -1(3) . . . . ?
C328 C329 C330 C331 178.6(18) . . . . ?
C329 C330 C331 C332 -3(3) . . . . ?
C330 C331 C332 C333 2(3) . . . . ?
C331 C332 C333 C334 2(3) . . . . ?
C330 C329 C334 C333 5(3) . . . . ?
C328 C329 C334 C333 -174.7(18) . . . . ?
C332 C333 C334 C329 -6(3) . . . . ?
C406 C401 C402 C403 4(3) . . . . ?
C401 C402 C403 C404 -2(3) . . . . ?
C402 C403 C404 C405 -1(3) . . . . ?
C403 C404 C405 C406 3(3) . . . . ?
C404 C405 C406 C401 -1(3) . . . . ?
C404 C405 C406 C407 -177.6(18) . . . . ?
C402 C401 C406 C405 -2(3) . . . . ?
C402 C401 C406 C407 174.8(18) . . . . ?
C408 N400 C407 O400 -7(3) . . . . ?
C408 N400 C407 C406 174.2(14) . . . . ?
C405 C406 C407 O400 -170(2) . . . . ?
C401 C406 C407 O400 14(3) . . . . ?
C405 C406 C407 N400 9(3) . . . . ?
C401 C406 C407 N400 -167.4(17) . . . . ?
C407 N400 C408 C413 -128.1(19) . . . . ?
C407 N400 C408 C409 54(2) . . . . ?
C413 C408 C409 C410 0(2) . . . . ?
N400 C408 C409 C410 178.5(16) . . . . ?
C408 C409 C410 C411 -2(3) . . . . ?
C409 C410 C411 C412 2(3) . . . . ?
C410 C411 C412 C413 -1(3) . . . . ?
N400 C408 C413 C412 -176.9(16) . . . . ?
C409 C408 C413 C412 1(3) . . . . ?
N400 C408 C413 N401 1(2) . . . . ?
C409 C408 C413 N401 179.1(15) . . . . ?
C411 C412 C413 C408 -1(3) . . . . ?
C411 C412 C413 N401 -179.0(16) . . . . ?
C414 N401 C413 C408 126.5(18) . . . . ?
C414 N401 C413 C412 -56(2) . . . . ?
C413 N401 C414 O401 5(3) . . . . ?
C413 N401 C414 C415 -179.8(15) . . . . ?
O401 C414 C415 C420 25(3) . . . . ?
N401 C414 C415 C420 -150.6(17) . . . . ?
O401 C414 C415 C416 -155.6(18) . . . . ?
N401 C414 C415 C416 29(3) . . . . ?
C420 C415 C416 C417 0(3) . . . . ?
C414 C415 C416 C417 -179.3(18) . . . . ?
C415 C416 C417 C418 2(3) . . . . ?
C416 C417 C418 C419 -2(3) . . . . ?
C417 C418 C419 C420 0(3) . . . . ?
C417 C418 C419 C421 -177.8(18) . . . . ?
C416 C415 C420 C419 -2(3) . . . . ?
C414 C415 C420 C419 177.2(17) . . . . ?
C418 C419 C420 C415 2(3) . . . . ?
C421 C419 C420 C415 180.0(17) . . . . ?
C422 N402 C421 O402 -11(3) . . . . ?
C422 N402 C421 C419 172.2(16) . . . . ?
C420 C419 C421 O402 -31(3) . . . . ?
C418 C419 C421 O402 147(2) . . . . ?
C420 C419 C421 N402 146.2(18) . . . . ?
C418 C419 C421 N402 -36(3) . . . . ?
C421 N402 C422 C423 61(3) . . . . ?
C421 N402 C422 C427 -119.7(19) . . . . ?
C427 C422 C423 C424 3(3) . . . . ?
N402 C422 C423 C424 -178.1(17) . . . . ?
C422 C423 C424 C425 -4(3) . . . . ?
C423 C424 C425 C426 4(3) . . . . ?
C424 C425 C426 C427 -2(3) . . . . ?
C423 C422 C427 N403 178.4(17) . . . . ?
N402 C422 C427 N403 -1(2) . . . . ?
C423 C422 C427 C426 -1(3) . . . . ?
N402 C422 C427 C426 179.7(15) . . . . ?
C428 N403 C427 C422 126(2) . . . . ?
C428 N403 C427 C426 -55(3) . . . . ?
C425 C426 C427 C422 1(3) . . . . ?
C425 C426 C427 N403 -178.8(16) . . . . ?
C427 N403 C428 O403 12(3) . . . . ?
C427 N403 C428 C429 -169.5(17) . . . . ?
O403 C428 C429 C430 168(2) . . . . ?
N403 C428 C429 C430 -11(3) . . . . ?
O403 C428 C429 C434 -18(3) . . . . ?
N403 C428 C429 C434 162.9(19) . . . . ?
C434 C429 C430 C431 3(3) . . . . ?
C428 C429 C430 C431 177(2) . . . . ?
C429 C430 C431 C432 -8(4) . . . . ?
C430 C431 C432 C433 8(4) . . . . ?
C431 C432 C433 C434 -4(4) . . . . ?
C432 C433 C434 C429 0(4) . . . . ?
C430 C429 C434 C433 0(4) . . . . ?
C428 C429 C434 C433 -174(2) . . . . ?
C513 N500 C501 C502 53(2) . . . . ?
C509 N500 C501 C502 176.9(18) . . . . ?
C505 N500 C501 C502 -62(2) . . . . ?
N500 C501 C502 C503 176.5(16) . . . . ?
C501 C502 C503 C504 172(2) . . . . ?
C513 N500 C505 C506 -172.7(17) . . . . ?
C509 N500 C505 C506 65(2) . . . . ?
C501 N500 C505 C506 -54(2) . . . . ?
N500 C505 C506 C507 178.4(18) . . . . ?
C505 C506 C507 C508 -180(3) . . . . ?
C513 N500 C509 C510 -53(2) . . . . ?
C505 N500 C509 C510 64(2) . . . . ?
C501 N500 C509 C510 -175.4(19) . . . . ?
N500 C509 C510 C511 178.4(19) . . . . ?
C509 C510 C511 C512 179(3) . . . . ?
C509 N500 C513 C514 -55(2) . . . . ?
C505 N500 C513 C514 -176.4(16) . . . . ?
C501 N500 C513 C514 65(2) . . . . ?
N500 C513 C514 C515 -175.2(17) . . . . ?
C513 C514 C515 C516 171.5(19) . . . . ?
C613 N600 C601 C602 62(2) . . . . ?
C605 N600 C601 C602 -58(2) . . . . ?
C609 N600 C601 C602 -178.6(17) . . . . ?
N600 C601 C602 C603 165.0(17) . . . . ?
C601 C602 C603 C604 175(2) . . . . ?
C601 N600 C605 C606 -50(2) . . . . ?
C613 N600 C605 C606 -172.8(17) . . . . ?
C609 N600 C605 C606 68(2) . . . . ?
N600 C605 C606 C607 -167.2(19) . . . . ?
C605 C606 C607 C608 -177(3) . . . . ?
C601 N600 C609 C610 179.9(18) . . . . ?
C613 N600 C609 C610 -60(2) . . . . ?
C605 N600 C609 C610 57(2) . . . . ?
N600 C609 C610 C611 171.6(19) . . . . ?
C609 C610 C611 C612 179(2) . . . . ?
C601 N600 C613 C614 66(2) . . . . ?
C605 N600 C613 C614 -169.3(16) . . . . ?
C609 N600 C613 C614 -49(2) . . . . ?
N600 C613 C614 C615 -171.2(16) . . . . ?
C613 C614 C615 C616 79(2) . . . . ?
C705 N700 C701 C702 -60(2) . . . . ?
C713 N700 C701 C702 57(2) . . . . ?
C709 N700 C701 C702 177.3(17) . . . . ?
N700 C701 C702 C703 -178.1(17) . . . . ?
C701 C702 C703 C704 -172(2) . . . . ?
C701 N700 C705 C706 -61(2) . . . . ?
C713 N700 C705 C706 178.8(17) . . . . ?
C709 N700 C705 C706 58(2) . . . . ?
N700 C705 C706 C707 -178.8(18) . . . . ?
C705 C706 C707 C708 -176(2) . . . . ?
C705 N700 C709 C710 56(2) . . . . ?
C701 N700 C709 C710 179.7(17) . . . . ?
C713 N700 C709 C710 -60(2) . . . . ?
N700 C709 C710 C711 175.5(17) . . . . ?
C709 C710 C711 C712 -174.5(19) . . . . ?
C705 N700 C713 C714 -174.3(18) . . . . ?
C701 N700 C713 C714 64(2) . . . . ?
C709 N700 C713 C714 -54(2) . . . . ?
N700 C713 C714 C715 -176.6(17) . . . . ?
C713 C714 C715 C716 -172(2) . . . . ?
C809 N800 C801 C802 168.5(15) . . . . ?
C813 N800 C801 C802 -71.1(19) . . . . ?
C805 N800 C801 C802 46.5(19) . . . . ?
N800 C801 C802 C803 168.9(15) . . . . ?
C801 C802 C803 C804 -76(2) . . . . ?
C809 N800 C805 C806 -57(2) . . . . ?
C813 N800 C805 C806 -179.2(16) . . . . ?
C801 N800 C805 C806 60(2) . . . . ?
N800 C805 C806 C807 -171.5(16) . . . . ?
C805 C806 C807 C808 -178.0(18) . . . . ?
C813 N800 C809 C810 51(2) . . . . ?
C805 N800 C809 C810 -68(2) . . . . ?
C801 N800 C809 C810 170.8(16) . . . . ?
N800 C809 C810 C811 166.9(16) . . . . ?
C809 C810 C811 C812 174(2) . . . . ?
C809 N800 C813 C814 57(2) . . . . ?
C805 N800 C813 C814 180.0(16) . . . . ?
C801 N800 C813 C814 -59(2) . . . . ?
N800 C813 C814 C815 -166.0(16) . . . . ?
C813 C814 C815 C816 -178.3(19) . . . . ?
C902 N900 C901 C903 -161(6) . . . . ?
C901 N900 C903 O900 -167(3) . . . . ?
C902 N900 C903 O900 -1(4) . . . . ?
C902 N900 C903 C901 166(4) . . . . ?
C912 N910 C913 O910 -13(9) . . . . ?
C911 N910 C913 O910 -169(3) . . . . ?
C921 N920 C923 O920 -179(3) . . . . ?
C922 N920 C923 O920 -3(4) . . . . ?
C935 N934 C936 O933 -170(4) . . . . ?
C937 N934 C936 O933 20(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N100 H10N F1 0.88 1.88 2.724(18) 158.8 .
N101 H11N F1 0.88 1.87 2.692(16) 155.1 .
N102 H12N F2 0.88 1.87 2.689(15) 152.9 .
N103 H13N F2 0.88 1.92 2.679(19) 143.5 .
N200 H20N F1 0.88 1.95 2.738(18) 148.9 .
N201 H21N F1 0.88 1.93 2.746(16) 153.4 .
N202 H22N F2 0.88 1.85 2.668(16) 154.3 .
N203 H23N F2 0.88 1.89 2.724(18) 156.5 .
N300 H30N F3 0.88 1.91 2.741(18) 156.3 .
N301 H31N F3 0.88 1.88 2.702(15) 154.3 .
N302 H32N F4 0.88 1.87 2.694(16) 155.3 .
N303 H33N F4 0.88 1.89 2.675(17) 147.9 .
N400 H40N F3 0.88 1.89 2.698(17) 152.1 .
N401 H41N F3 0.88 1.90 2.713(16) 152.0 .
N402 H42N F4 0.88 1.89 2.695(16) 150.5 .
N403 H43N F4 0.88 1.93 2.744(17) 152.9 .

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.064



#===end
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/DMF'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1552174'
_audit_update_record             
;
2017-08-04 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            N-(2-aminophenyl)-2-nitrobenzamide
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H11 N3 O3'
_chemical_formula_sum            'C13 H11 N3 O3'
_chemical_formula_weight         257.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.4377(4)
_cell_length_b                   7.7862(4)
_cell_length_c                   11.4106(8)
_cell_angle_alpha                75.345(6)
_cell_angle_beta                 77.944(6)
_cell_angle_gamma                65.998(6)
_cell_volume                     579.81(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2570
_cell_measurement_theta_min      6.3160
_cell_measurement_theta_max      76.0600

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.059
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.949
_cell_oxdiff_twin_number         2
loop_
_cell_oxdiff_twin_id
_cell_oxdiff_twin_matrix_11
_cell_oxdiff_twin_matrix_12
_cell_oxdiff_twin_matrix_13
_cell_oxdiff_twin_matrix_21
_cell_oxdiff_twin_matrix_22
_cell_oxdiff_twin_matrix_23
_cell_oxdiff_twin_matrix_31
_cell_oxdiff_twin_matrix_32
_cell_oxdiff_twin_matrix_33
1 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 -1.0005 0.0005 -0.0003 -0.0003 -0.9998 -0.0002 -0.3914 -0.5888 0.9998
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.4589 4347 2628
2 0.5411 4339 2628
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 7 0.0410 -0.0001 -0.0009 6.9988 0.9743 -0.1364 0.0045
0 0 -7 0.0180 0.0001 0.0009 -6.9988 -0.9743 0.1364 -0.0045
-1 -5 -2 0.0983 -1.0009 -5.0000 -2.0032 -0.0302 0.0874 -1.0089
0 5 2 0.0669 0.0005 4.9999 2.0033 0.0260 -0.3139 1.0387
0 -4 -2 0.0661 -0.0004 -3.9999 -2.0025 -0.0765 0.2589 -0.8312
-4 -3 0 0.1159 -4.0020 -3.0007 -0.0019 0.1347 -0.7410 -0.5034
4 0 -1 0.1206 4.0017 0.0007 -1.0001 -0.1225 0.9254 -0.1197
4 -1 1 0.0924 4.0016 -0.9996 0.9989 0.2064 0.9414 -0.3259
2 0 6 0.0598 2.0007 -0.0005 5.9988 0.8435 0.3361 -0.0557
0 1 7 0.0477 -0.0000 0.9991 6.9995 0.9238 -0.1913 0.2120
1 0 7 0.0377 1.0003 -0.0008 6.9987 0.9785 0.0901 -0.0253
2 -2 4 0.0631 2.0006 -2.0003 3.9978 0.6661 0.4850 -0.4719
-2 -1 6 0.0647 -2.0010 -1.0011 5.9984 0.8773 -0.5149 -0.1441
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_min  0.72339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            4132
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_v_R_equivalents   ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.034
_diffrn_reflns_theta_max         76.779
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4132
_reflns_number_gt                3470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0773P)²+0.0542P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4132
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_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
O1 O 0.6153(2) 0.1235(2) 0.42234(12) 0.0378(4) Uani 1 1 d . . . . .
O2 O 0.63936(18) -0.03655(19) 0.28566(12) 0.0294(3) Uani 1 1 d . . . . .
O3 O 0.68110(16) 0.27555(18) 0.09000(10) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.5544(2) 0.0997(2) 0.33792(12) 0.0247(3) Uani 1 1 d . . . . .
N2 N 0.48577(19) 0.2247(2) -0.01685(12) 0.0196(3) Uani 1 1 d . . . . .
H2N H 0.369(3) 0.216(3) -0.0151(18) 0.024 Uiso 1 1 d . U . . .
N3 N 0.8522(2) -0.1001(2) -0.01253(13) 0.0219(3) Uani 1 1 d . . . . .
H3NA H 0.822(3) -0.043(3) 0.053(2) 0.026 Uiso 1 1 d . U . . .
H3NB H 0.982(4) -0.168(3) -0.0201(19) 0.026 Uiso 1 1 d . U . . .
C1 C 0.3647(2) 0.2431(2) 0.29983(14) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.2083(3) 0.2953(3) 0.39079(14) 0.0255(4) Uani 1 1 d . . . . .
H2 H 0.2252 0.2423 0.4743 0.031 Uiso 1 1 calc R U . . .
C3 C 0.0256(3) 0.4275(3) 0.35651(16) 0.0275(4) Uani 1 1 d . . . . .
H3 H -0.0847 0.4642 0.4169 0.033 Uiso 1 1 calc R U . . .
C4 C 0.0046(2) 0.5058(3) 0.23418(16) 0.0263(4) Uani 1 1 d . . . . .
H4 H -0.1194 0.5984 0.2113 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1640(2) 0.4494(2) 0.14494(14) 0.0228(3) Uani 1 1 d . . . . .
H5 H 0.1474 0.5027 0.0615 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3473(2) 0.3162(2) 0.17644(14) 0.0199(3) Uani 1 1 d . . . . .
C7 C 0.5224(2) 0.2688(2) 0.07959(14) 0.0192(3) Uani 1 1 d . . . . .
C8 C 0.6219(2) 0.1904(2) -0.12541(13) 0.0190(3) Uani 1 1 d . . . . .
C9 C 0.5664(2) 0.3134(3) -0.23488(15) 0.0227(3) Uani 1 1 d . . . . .
H9 H 0.4460 0.4222 -0.2353 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6871(3) 0.2771(3) -0.34359(14) 0.0266(4) Uani 1 1 d . . . . .
H10 H 0.6483 0.3589 -0.4188 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8649(3) 0.1201(3) -0.34141(15) 0.0268(4) Uani 1 1 d . . . . .
H11 H 0.9480 0.0951 -0.4155 0.032 Uiso 1 1 calc R U . . .
C12 C 0.9222(2) -0.0005(3) -0.23234(15) 0.0240(4) Uani 1 1 d . . . . .
H12 H 1.0452 -0.1063 -0.2322 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8007(2) 0.0321(2) -0.12210(14) 0.0199(3) 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
O1 N1 1.228(2) . ?
O2 N1 1.223(2) . ?
O3 C7 1.234(2) . ?
N1 C1 1.468(2) . ?
N2 C7 1.340(2) . ?
N2 C8 1.4334(18) . ?
N2 H2N 0.89(2) . ?
N3 C13 1.413(2) . ?
N3 H3NA 0.91(2) . ?
N3 H3NB 0.89(2) . ?
C1 C2 1.386(2) . ?
C1 C6 1.391(2) . ?
C2 C3 1.392(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.506(2) . ?
C8 C9 1.392(2) . ?
C8 C13 1.397(2) . ?
C9 C10 1.389(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(2) . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 N1 O1 124.38(15) . . ?
O2 N1 C1 118.40(14) . . ?
O1 N1 C1 117.20(15) . . ?
C7 N2 C8 124.48(13) . . ?
C7 N2 H2N 119.1(13) . . ?
C8 N2 H2N 116.4(13) . . ?
C13 N3 H3NA 113.0(14) . . ?
C13 N3 H3NB 109.4(14) . . ?
H3NA N3 H3NB 107.7(19) . . ?
C2 C1 C6 123.04(15) . . ?
C2 C1 N1 117.23(14) . . ?
C6 C1 N1 119.70(14) . . ?
C1 C2 C3 118.21(15) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 120.08(15) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.35(16) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.78(15) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 117.52(14) . . ?
C5 C6 C7 120.01(14) . . ?
C1 C6 C7 122.24(14) . . ?
O3 C7 N2 124.82(14) . . ?
O3 C7 C6 121.51(14) . . ?
N2 C7 C6 113.65(13) . . ?
C9 C8 C13 121.06(14) . . ?
C9 C8 N2 118.11(14) . . ?
C13 C8 N2 120.75(14) . . ?
C10 C9 C8 119.99(16) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119.43(15) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 120.69(15) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.65(16) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 118.16(15) . . ?
C8 C13 N3 121.34(13) . . ?
C12 C13 N3 120.35(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 N1 C1 C2 130.86(17) . . . . ?
O1 N1 C1 C2 -47.9(2) . . . . ?
O2 N1 C1 C6 -47.4(2) . . . . ?
O1 N1 C1 C6 133.85(17) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
N1 C1 C2 C3 -178.41(15) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
C4 C5 C6 C7 -175.03(15) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
N1 C1 C6 C5 179.09(14) . . . . ?
C2 C1 C6 C7 175.42(16) . . . . ?
N1 C1 C6 C7 -6.4(2) . . . . ?
C8 N2 C7 O3 -4.0(3) . . . . ?
C8 N2 C7 C6 174.41(14) . . . . ?
C5 C6 C7 O3 127.81(18) . . . . ?
C1 C6 C7 O3 -46.6(2) . . . . ?
C5 C6 C7 N2 -50.7(2) . . . . ?
C1 C6 C7 N2 134.93(16) . . . . ?
C7 N2 C8 C9 -117.22(18) . . . . ?
C7 N2 C8 C13 66.0(2) . . . . ?
C13 C8 C9 C10 1.6(2) . . . . ?
N2 C8 C9 C10 -175.15(15) . . . . ?
C8 C9 C10 C11 -1.5(2) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C9 C8 C13 C12 -0.5(2) . . . . ?
N2 C8 C13 C12 176.21(15) . . . . ?
C9 C8 C13 N3 -175.97(15) . . . . ?
N2 C8 C13 N3 0.7(2) . . . . ?
C11 C12 C13 C8 -0.8(2) . . . . ?
C11 C12 C13 N3 174.77(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N N3 0.89(2) 2.11(2) 2.9726(19) 161.1(19) 2_655
N3 H3NA O3 0.91(2) 2.38(2) 3.103(2) 136.6(18) .
N3 H3NB O3 0.89(2) 2.33(2) 3.1889(17) 163.3(19) 2_755

_refine_diff_density_max         0.222
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.051

_shelxl_version_number           2014/6

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EtOAc'
####################################################################### 
# 
# 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_3-TBAF
_database_code_depnum_ccdc_archive 'CCDC 1552171'
_audit_update_record             
;
2017-08-04 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            
'N2,N6-bis(2-(2-nitrobenzamido)phenyl)pyridine-2,6-dicarboxamide tetra-butyl ammonium fluoride complex'
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H23 N7 O8, C16 H36 N, F'
_chemical_formula_sum            'C49 H59 F N8 O8'
_chemical_formula_weight         907.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   19.61921(15)
_cell_length_b                   8.74681(5)
_cell_length_c                   27.9462(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4795.71(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    58126
_cell_measurement_theta_min      4.7490
_cell_measurement_theta_max      76.5220

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.153
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 5 5 0.0816
-3 1 -18 0.1049
-1 5 -4 0.0926
11 3 3 0.1394
7 2 14 0.1086
0 0 18 0.0689
3 0 17 0.0770
-10 0 12 0.1378
10 -2 8 0.1345
1 -2 17 0.0791
2 -4 11 0.0842
1 -6 2 0.0898
-2 6 0 0.0949
12 0 5 0.1496
-1 -2 -17 0.0791
-11 0 -8 0.1495
4 5 -5 0.1293
-12 1 5 0.1475
10 4 0 0.1442
12 -2 -5 0.1577
-12 -1 4 0.1477
-1 -6 -4 0.1051
0 3 16 0.0685
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9842 4.9937 5.0200 0.2285 0.8328 0.3334
-3.0580 1.0059 -17.9733 -1.0211 0.1675 -0.0209
-1.0123 4.9975 -3.9787 -0.2474 0.8545 0.1943
11.0169 2.9990 2.9293 0.3949 0.6849 -0.6539
7.0486 1.9943 13.9535 0.8903 0.4225 -0.2259
0.0563 -0.0074 17.9974 0.9517 -0.0433 0.2782
3.0551 -0.0063 16.9761 0.9655 0.0070 0.0419
-9.9689 -0.0073 12.0695 0.4122 -0.1885 0.9217
10.0311 -1.9994 7.9221 0.6507 -0.2039 -0.6855
1.0535 -2.0052 16.9850 0.9265 -0.3692 0.1162
2.0350 -4.0009 10.9733 0.6370 -0.6832 -0.1232
1.0059 -5.9958 1.9763 0.1444 -1.0218 -0.2617
-2.0003 5.9948 0.0305 -0.0608 1.0010 0.3662
12.0233 0.0008 4.9137 0.5310 0.1796 -0.8061
-1.0541 -1.9916 -16.9958 -0.9156 -0.3194 -0.2622
-11.0321 0.0007 -7.9204 -0.6674 -0.1564 0.6862
3.9877 4.9991 -5.0142 -0.1891 0.9367 -0.1893
-11.9919 0.9943 5.0875 -0.0050 -0.0315 0.9972
10.0070 3.9992 -0.0605 0.2113 0.8483 -0.5902
11.9917 -1.9935 -5.0903 0.0078 -0.1407 -1.0337
-11.9953 -1.0037 4.0823 -0.0525 -0.3734 0.9088
-1.0141 -5.9938 -4.0086 -0.2173 -1.0393 -0.2072
0.0505 2.9910 16.0058 0.8377 0.4780 0.3568
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.913
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.723
_oxdiff_exptl_absorpt_empirical_full_max 1.431
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            117930
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.163
_diffrn_reflns_theta_max         76.866
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10087
_reflns_number_gt                9893
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+0.9098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4725 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.28(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10087
_refine_ls_number_parameters     624
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_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
F1 F 0.49959(8) 0.36680(15) 0.33103(6) 0.0364(3) Uani 1 1 d . . . . .
O1 O 0.44963(10) 0.0826(2) 0.47468(8) 0.0443(4) Uani 1 1 d . . . . .
O2 O 0.60220(10) 0.7324(2) 0.43827(7) 0.0384(4) Uani 1 1 d . . . . .
O3 O 0.38332(16) 0.7846(3) 0.24071(12) 0.0693(8) Uani 1 1 d . . . . .
O4 O 0.52423(16) 0.2043(6) 0.17175(9) 0.0922(13) Uani 1 1 d . . . . .
O5 O 0.34252(13) 0.2479(3) 0.51841(9) 0.0518(5) Uani 1 1 d . . . . .
O6 O 0.29289(11) 0.0281(2) 0.51166(9) 0.0496(5) Uani 1 1 d . . . . .
O7 O 0.58777(16) 0.5216(4) 0.22911(15) 0.0878(11) Uani 1 1 d . . . . .
O8 O 0.64368(15) 0.5572(4) 0.29512(14) 0.0755(8) Uani 1 1 d . . . . .
N1 N 0.49145(10) 0.2629(2) 0.42294(8) 0.0314(4) Uani 1 1 d D . . . .
H1N H 0.4807(19) 0.301(4) 0.3964(10) 0.047 Uiso 1 1 d D U . . .
N2 N 0.56515(10) 0.5210(2) 0.39740(8) 0.0329(4) Uani 1 1 d D . . . .
H2N H 0.5402(18) 0.492(4) 0.3742(12) 0.049 Uiso 1 1 d D U . . .
N3 N 0.42153(13) 0.5566(3) 0.27069(9) 0.0401(5) Uani 1 1 d . . . . .
H3N H 0.454(2) 0.508(5) 0.2932(16) 0.060 Uiso 1 1 d . U . . .
N4 N 0.48179(12) 0.2846(3) 0.24278(8) 0.0365(4) Uani 1 1 d . . . . .
H4N H 0.493(2) 0.316(5) 0.2752(16) 0.055 Uiso 1 1 d . U . . .
N5 N 0.49794(11) 0.7023(2) 0.33528(9) 0.0356(4) Uani 1 1 d . . . . .
N6 N 0.31754(11) 0.1433(3) 0.49486(9) 0.0398(5) Uani 1 1 d . . . . .
N7 N 0.62140(15) 0.4764(4) 0.26346(14) 0.0656(9) Uani 1 1 d . . . . .
C1 C 0.31474(13) 0.1623(3) 0.44242(11) 0.0368(5) Uani 1 1 d . . . . .
C2 C 0.25072(14) 0.1658(3) 0.42225(12) 0.0438(6) Uani 1 1 d . . . . .
H2 H 0.2113 0.1473 0.4412 0.053 Uiso 1 1 calc R U . . .
C3 C 0.24487(15) 0.1971(4) 0.37367(12) 0.0473(6) Uani 1 1 d . . . . .
H3 H 0.2012 0.2008 0.3590 0.057 Uiso 1 1 calc R U . . .
C4 C 0.30271(16) 0.2226(4) 0.34691(12) 0.0467(6) Uani 1 1 d . . . . .
H4 H 0.2987 0.2448 0.3138 0.056 Uiso 1 1 calc R U . . .
C5 C 0.36702(14) 0.2162(3) 0.36784(11) 0.0409(6) Uani 1 1 d . . . . .
H5 H 0.4064 0.2322 0.3487 0.049 Uiso 1 1 calc R U . . .
C6 C 0.37413(13) 0.1865(3) 0.41650(10) 0.0337(5) Uani 1 1 d . . . . .
C7 C 0.44238(13) 0.1716(3) 0.44078(10) 0.0338(5) Uani 1 1 d . . . . .
C8 C 0.55943(12) 0.2772(3) 0.43980(9) 0.0301(4) Uani 1 1 d . . . . .
C9 C 0.59038(13) 0.1670(3) 0.46887(10) 0.0358(5) Uani 1 1 d . . . . .
H9 H 0.5660 0.0776 0.4778 0.043 Uiso 1 1 calc R U . . .
C10 C 0.65670(15) 0.1886(3) 0.48465(11) 0.0411(6) Uani 1 1 d . . . . .
H10 H 0.6773 0.1143 0.5048 0.049 Uiso 1 1 calc R U . . .
C11 C 0.69299(14) 0.3169(4) 0.47139(11) 0.0434(6) Uani 1 1 d . . . . .
H11 H 0.7386 0.3300 0.4820 0.052 Uiso 1 1 calc R U . . .
C12 C 0.66290(13) 0.4268(3) 0.44256(11) 0.0389(5) Uani 1 1 d . . . . .
H12 H 0.6880 0.5151 0.4335 0.047 Uiso 1 1 calc R U . . .
C13 C 0.59627(12) 0.4088(3) 0.42679(9) 0.0320(5) Uani 1 1 d . . . . .
C14 C 0.57205(12) 0.6731(3) 0.40445(9) 0.0327(5) Uani 1 1 d . . . . .
C15 C 0.53837(13) 0.7706(3) 0.36699(9) 0.0329(5) Uani 1 1 d . . . . .
C16 C 0.55085(15) 0.9268(3) 0.36690(10) 0.0391(5) Uani 1 1 d . . . . .
H16 H 0.5804 0.9717 0.3899 0.047 Uiso 1 1 calc R U . . .
C17 C 0.51907(17) 1.0154(3) 0.33250(11) 0.0444(6) Uani 1 1 d . . . . .
H17 H 0.5272 1.1224 0.3311 0.053 Uiso 1 1 calc R U . . .
C18 C 0.47542(17) 0.9470(3) 0.30030(12) 0.0463(6) Uani 1 1 d . . . . .
H18 H 0.4520 1.0060 0.2770 0.056 Uiso 1 1 calc R U . . .
C19 C 0.46654(15) 0.7890(3) 0.30278(11) 0.0400(6) Uani 1 1 d . . . . .
C20 C 0.41931(17) 0.7112(3) 0.26792(12) 0.0454(6) Uani 1 1 d . . . . .
C21 C 0.38388(14) 0.4544(3) 0.24180(10) 0.0377(5) Uani 1 1 d . . . . .
C22 C 0.31715(16) 0.4862(4) 0.22769(11) 0.0466(6) Uani 1 1 d . . . . .
H22 H 0.2967 0.5807 0.2363 0.056 Uiso 1 1 calc R U . . .
C23 C 0.28037(15) 0.3804(4) 0.20110(12) 0.0494(7) Uani 1 1 d . . . . .
H23 H 0.2350 0.4029 0.1915 0.059 Uiso 1 1 calc R U . . .
C24 C 0.30968(17) 0.2425(4) 0.18864(12) 0.0492(7) Uani 1 1 d . . . . .
H24 H 0.2842 0.1699 0.1708 0.059 Uiso 1 1 calc R U . . .
C25 C 0.37618(16) 0.2090(4) 0.20203(11) 0.0446(6) Uani 1 1 d . . . . .
H25 H 0.3959 0.1137 0.1935 0.054 Uiso 1 1 calc R U . . .
C26 C 0.41386(14) 0.3157(3) 0.22797(9) 0.0366(5) Uani 1 1 d . . . . .
C27 C 0.53135(17) 0.2357(5) 0.21397(11) 0.0522(8) Uani 1 1 d . . . . .
C28 C 0.59823(16) 0.2049(5) 0.23865(10) 0.0502(7) Uani 1 1 d . . . . .
C29 C 0.62204(18) 0.0534(5) 0.23739(12) 0.0573(8) Uani 1 1 d . . . . .
H29 H 0.5972 -0.0213 0.2199 0.069 Uiso 1 1 calc R U . . .
C30 C 0.68110(19) 0.0108(5) 0.26124(14) 0.0610(9) Uani 1 1 d . . . . .
H30 H 0.6968 -0.0917 0.2596 0.073 Uiso 1 1 calc R U . . .
C31 C 0.71666(19) 0.1168(6) 0.28721(15) 0.0656(10) Uani 1 1 d . . . . .
H31 H 0.7563 0.0869 0.3043 0.079 Uiso 1 1 calc R U . . .
C32 C 0.69504(18) 0.2683(5) 0.28871(15) 0.0605(9) Uani 1 1 d . . . . .
H32 H 0.7200 0.3423 0.3064 0.073 Uiso 1 1 calc R U . . .
C33 C 0.63707(16) 0.3093(4) 0.26422(12) 0.0528(8) Uani 1 1 d . . . . .
N100 N 0.44896(12) 0.6478(3) 0.54616(8) 0.0374(5) Uani 1 1 d . . . . .
C101 C 0.2246(2) 0.7872(5) 0.62654(18) 0.0731(11) Uani 1 1 d . . . . .
H10A H 0.1966 0.7957 0.5976 0.110 Uiso 1 1 calc R U . . .
H10B H 0.2066 0.8557 0.6513 0.110 Uiso 1 1 calc R U . . .
H10C H 0.2234 0.6815 0.6382 0.110 Uiso 1 1 calc R U . . .
C102 C 0.29749(19) 0.8312(5) 0.61495(13) 0.0560(8) Uani 1 1 d . . . . .
H10D H 0.2978 0.9328 0.5993 0.067 Uiso 1 1 calc R U . . .
H10E H 0.3237 0.8396 0.6451 0.067 Uiso 1 1 calc R U . . .
C103 C 0.33193(17) 0.7162(4) 0.58239(13) 0.0514(7) Uani 1 1 d . . . . .
H10F H 0.3051 0.7048 0.5526 0.062 Uiso 1 1 calc R U . . .
H10G H 0.3336 0.6154 0.5985 0.062 Uiso 1 1 calc R U . . .
C104 C 0.40426(15) 0.7677(3) 0.57002(11) 0.0422(6) Uani 1 1 d . . . . .
H10H H 0.4012 0.8575 0.5485 0.051 Uiso 1 1 calc R U . . .
H10I H 0.4270 0.8016 0.5998 0.051 Uiso 1 1 calc R U . . .
C105 C 0.33514(18) 0.7437(4) 0.38478(13) 0.0531(7) Uani 1 1 d . . . . .
H10J H 0.3674 0.8267 0.3784 0.080 Uiso 1 1 calc R U . . .
H10K H 0.2935 0.7859 0.3989 0.080 Uiso 1 1 calc R U . . .
H10L H 0.3239 0.6917 0.3547 0.080 Uiso 1 1 calc R U . . .
C106 C 0.36705(15) 0.6300(3) 0.41936(11) 0.0423(6) Uani 1 1 d . . . . .
H10M H 0.4050 0.5764 0.4032 0.051 Uiso 1 1 calc R U . . .
H10N H 0.3326 0.5526 0.4284 0.051 Uiso 1 1 calc R U . . .
C107 C 0.39394(15) 0.7076(3) 0.46452(10) 0.0390(5) Uani 1 1 d . . . . .
H10O H 0.4327 0.7750 0.4562 0.047 Uiso 1 1 calc R U . . .
H10P H 0.3576 0.7715 0.4789 0.047 Uiso 1 1 calc R U . . .
C108 C 0.41682(15) 0.5885(3) 0.50012(10) 0.0389(5) Uani 1 1 d . . . . .
H10Q H 0.4502 0.5207 0.4841 0.047 Uiso 1 1 calc R U . . .
H10R H 0.3769 0.5251 0.5088 0.047 Uiso 1 1 calc R U . . .
C109 C 0.6741(2) 0.6701(5) 0.55760(14) 0.0639(9) Uani 1 1 d . . . . .
H10S H 0.6553 0.6022 0.5330 0.096 Uiso 1 1 calc R U . . .
H10T H 0.6735 0.6179 0.5886 0.096 Uiso 1 1 calc R U . . .
H10U H 0.7212 0.6969 0.5493 0.096 Uiso 1 1 calc R U . . .
C110 C 0.63153(18) 0.8142(4) 0.56050(13) 0.0553(8) Uani 1 1 d . . . . .
H11A H 0.6323 0.8655 0.5289 0.066 Uiso 1 1 calc R U . . .
H11B H 0.6526 0.8844 0.5840 0.066 Uiso 1 1 calc R U . . .
C111 C 0.55746(17) 0.7861(4) 0.57492(11) 0.0485(7) Uani 1 1 d . . . . .
H11C H 0.5560 0.7129 0.6019 0.058 Uiso 1 1 calc R U . . .
H11D H 0.5368 0.8833 0.5858 0.058 Uiso 1 1 calc R U . . .
C112 C 0.51658(16) 0.7226(3) 0.53318(11) 0.0429(6) Uani 1 1 d . . . . .
H11E H 0.5450 0.6463 0.5163 0.052 Uiso 1 1 calc R U . . .
H11F H 0.5074 0.8070 0.5105 0.052 Uiso 1 1 calc R U . . .
C13A C 0.5242(7) 0.2787(15) 0.6457(3) 0.084(4) Uani 0.44 1 d D . P A 1
H13A H 0.5715 0.3149 0.6467 0.126 Uiso 0.44 1 calc R U P A 1
H13B H 0.5202 0.1841 0.6643 0.126 Uiso 0.44 1 calc R U P A 1
H13C H 0.4941 0.3567 0.6593 0.126 Uiso 0.44 1 calc R U P A 1
C14A C 0.5038(9) 0.248(2) 0.5937(6) 0.068(2) Uani 0.44 1 d D . P A 1
H14A H 0.5337 0.1681 0.5799 0.082 Uiso 0.44 1 calc R U P A 1
H14B H 0.4562 0.2105 0.5925 0.082 Uiso 0.44 1 calc R U P A 1
C13B C 0.4605(6) 0.1945(13) 0.6227(6) 0.113(4) Uani 0.56 1 d D . P A 2
H13D H 0.4303 0.2660 0.6394 0.170 Uiso 0.56 1 calc R U P A 2
H13E H 0.4738 0.1122 0.6446 0.170 Uiso 0.56 1 calc R U P A 2
H13F H 0.4365 0.1510 0.5951 0.170 Uiso 0.56 1 calc R U P A 2
C14B C 0.5239(6) 0.2791(14) 0.6056(5) 0.068(2) Uani 0.56 1 d D . P A 2
H14C H 0.5578 0.2032 0.5945 0.082 Uiso 0.56 1 calc R U P A 2
H14D H 0.5440 0.3348 0.6330 0.082 Uiso 0.56 1 calc R U P A 2
C115 C 0.51014(19) 0.3940(4) 0.56471(14) 0.0550(7) Uani 1 1 d . . . . .
H11G H 0.5567 0.4357 0.5685 0.066 Uiso 1 1 calc R U . A 1
H11H H 0.5032 0.3703 0.5304 0.066 Uiso 1 1 calc R U . A 1
C116 C 0.45875(16) 0.5136(4) 0.58021(11) 0.0460(6) Uani 1 1 d . . . . .
H11I H 0.4730 0.5543 0.6117 0.055 Uiso 1 1 calc R U . . .
H11J H 0.4141 0.4627 0.5847 0.055 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
O1 C7 1.235(3) . ?
O2 C14 1.230(3) . ?
O3 C20 1.220(4) . ?
O4 C27 1.219(4) . ?
O5 N6 1.229(3) . ?
O6 N6 1.212(3) . ?
O7 N7 1.230(5) . ?
O8 N7 1.214(5) . ?
N1 C7 1.346(3) . ?
N1 C8 1.420(3) . ?
N1 H1N 0.84(2) . ?
N2 C14 1.352(3) . ?
N2 C13 1.418(3) . ?
N2 H2N 0.85(2) . ?
N3 C20 1.355(4) . ?
N3 C21 1.413(4) . ?
N3 H3N 0.99(5) . ?
N4 C27 1.333(4) . ?
N4 C26 1.422(3) . ?
N4 H4N 0.97(5) . ?
N5 C15 1.331(4) . ?
N5 C19 1.334(4) . ?
N6 C1 1.476(4) . ?
N7 C33 1.494(5) . ?
C1 C2 1.377(4) . ?
C1 C6 1.388(4) . ?
C2 C3 1.390(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.507(3) . ?
C8 C9 1.399(3) . ?
C8 C13 1.407(3) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C14 C15 1.503(4) . ?
C15 C16 1.388(3) . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.507(4) . ?
C21 C22 1.395(4) . ?
C21 C26 1.403(4) . ?
C22 C23 1.389(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(4) . ?
C25 H25 0.9500 . ?
C27 C28 1.507(4) . ?
C28 C33 1.387(5) . ?
C28 C29 1.406(5) . ?
C29 C30 1.388(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.369(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(5) . ?
C32 H32 0.9500 . ?
N100 C104 1.521(3) . ?
N100 C112 1.523(4) . ?
N100 C116 1.523(4) . ?
N100 C108 1.524(3) . ?
C101 C102 1.517(6) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.516(5) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C103 C104 1.529(4) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C105 C106 1.521(4) . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 C107 1.527(4) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C107 C108 1.509(4) . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C108 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C109 C110 1.514(6) . ?
C109 H10S 0.9800 . ?
C109 H10T 0.9800 . ?
C109 H10U 0.9800 . ?
C110 C111 1.528(4) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.521(4) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C13A C14A 1.530(17) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C115 1.518(19) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C13B C14B 1.524(15) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B C115 1.546(15) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C115 C116 1.516(4) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C8 127.0(2) . . ?
C7 N1 H1N 112(3) . . ?
C8 N1 H1N 120(3) . . ?
C14 N2 C13 123.6(2) . . ?
C14 N2 H2N 117(3) . . ?
C13 N2 H2N 119(3) . . ?
C20 N3 C21 125.6(2) . . ?
C20 N3 H3N 119(3) . . ?
C21 N3 H3N 115(3) . . ?
C27 N4 C26 124.7(2) . . ?
C27 N4 H4N 120(3) . . ?
C26 N4 H4N 115(3) . . ?
C15 N5 C19 118.3(2) . . ?
O6 N6 O5 124.8(3) . . ?
O6 N6 C1 117.6(2) . . ?
O5 N6 C1 117.6(2) . . ?
O8 N7 O7 125.1(4) . . ?
O8 N7 C33 119.0(3) . . ?
O7 N7 C33 115.9(4) . . ?
C2 C1 C6 123.3(3) . . ?
C2 C1 N6 116.3(2) . . ?
C6 C1 N6 120.3(2) . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C1 C6 C5 117.0(2) . . ?
C1 C6 C7 119.8(2) . . ?
C5 C6 C7 123.0(2) . . ?
O1 C7 N1 125.1(2) . . ?
O1 C7 C6 120.2(2) . . ?
N1 C7 C6 114.7(2) . . ?
C9 C8 C13 119.4(2) . . ?
C9 C8 N1 122.7(2) . . ?
C13 C8 N1 117.9(2) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 119.6(2) . . ?
C12 C13 N2 120.7(2) . . ?
C8 C13 N2 119.7(2) . . ?
O2 C14 N2 125.1(2) . . ?
O2 C14 C15 120.5(2) . . ?
N2 C14 C15 114.4(2) . . ?
N5 C15 C16 123.1(3) . . ?
N5 C15 C14 118.1(2) . . ?
C16 C15 C14 118.8(2) . . ?
C17 C16 C15 118.2(3) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 118.4(3) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
N5 C19 C18 122.7(3) . . ?
N5 C19 C20 117.9(2) . . ?
C18 C19 C20 119.5(3) . . ?
O3 C20 N3 125.4(3) . . ?
O3 C20 C19 121.4(3) . . ?
N3 C20 C19 113.2(2) . . ?
C22 C21 C26 119.2(3) . . ?
C22 C21 N3 121.7(3) . . ?
C26 C21 N3 119.1(2) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 N4 121.4(3) . . ?
C21 C26 N4 118.6(2) . . ?
O4 C27 N4 125.0(3) . . ?
O4 C27 C28 120.2(3) . . ?
N4 C27 C28 114.6(3) . . ?
C33 C28 C29 116.8(3) . . ?
C33 C28 C27 126.6(3) . . ?
C29 C28 C27 116.5(3) . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 119.0(4) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C28 122.6(4) . . ?
C32 C33 N7 115.6(4) . . ?
C28 C33 N7 121.6(3) . . ?
C104 N100 C112 108.1(2) . . ?
C104 N100 C116 109.3(2) . . ?
C112 N100 C116 111.7(2) . . ?
C104 N100 C108 111.5(2) . . ?
C112 N100 C108 107.8(2) . . ?
C116 N100 C108 108.5(2) . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C103 C102 C101 112.3(3) . . ?
C103 C102 H10D 109.1 . . ?
C101 C102 H10D 109.1 . . ?
C103 C102 H10E 109.1 . . ?
C101 C102 H10E 109.1 . . ?
H10D C102 H10E 107.9 . . ?
C102 C103 C104 110.7(3) . . ?
C102 C103 H10F 109.5 . . ?
C104 C103 H10F 109.5 . . ?
C102 C103 H10G 109.5 . . ?
C104 C103 H10G 109.5 . . ?
H10F C103 H10G 108.1 . . ?
N100 C104 C103 115.5(2) . . ?
N100 C104 H10H 108.4 . . ?
C103 C104 H10H 108.4 . . ?
N100 C104 H10I 108.4 . . ?
C103 C104 H10I 108.4 . . ?
H10H C104 H10I 107.5 . . ?
C106 C105 H10J 109.5 . . ?
C106 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C106 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C105 C106 C107 112.1(2) . . ?
C105 C106 H10M 109.2 . . ?
C107 C106 H10M 109.2 . . ?
C105 C106 H10N 109.2 . . ?
C107 C106 H10N 109.2 . . ?
H10M C106 H10N 107.9 . . ?
C108 C107 C106 109.9(2) . . ?
C108 C107 H10O 109.7 . . ?
C106 C107 H10O 109.7 . . ?
C108 C107 H10P 109.7 . . ?
C106 C107 H10P 109.7 . . ?
H10O C107 H10P 108.2 . . ?
C107 C108 N100 116.4(2) . . ?
C107 C108 H10Q 108.2 . . ?
N100 C108 H10Q 108.2 . . ?
C107 C108 H10R 108.2 . . ?
N100 C108 H10R 108.2 . . ?
H10Q C108 H10R 107.3 . . ?
C110 C109 H10S 109.5 . . ?
C110 C109 H10T 109.5 . . ?
H10S C109 H10T 109.5 . . ?
C110 C109 H10U 109.5 . . ?
H10S C109 H10U 109.5 . . ?
H10T C109 H10U 109.5 . . ?
C109 C110 C111 113.9(3) . . ?
C109 C110 H11A 108.8 . . ?
C111 C110 H11A 108.8 . . ?
C109 C110 H11B 108.8 . . ?
C111 C110 H11B 108.8 . . ?
H11A C110 H11B 107.7 . . ?
C112 C111 C110 111.0(3) . . ?
C112 C111 H11C 109.4 . . ?
C110 C111 H11C 109.4 . . ?
C112 C111 H11D 109.4 . . ?
C110 C111 H11D 109.4 . . ?
H11C C111 H11D 108.0 . . ?
C111 C112 N100 115.7(2) . . ?
C111 C112 H11E 108.4 . . ?
N100 C112 H11E 108.4 . . ?
C111 C112 H11F 108.4 . . ?
N100 C112 H11F 108.4 . . ?
H11E C112 H11F 107.4 . . ?
C14A C13A H13A 109.5 . . ?
C14A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C14A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C115 C14A C13A 109.7(11) . . ?
C115 C14A H14A 109.7 . . ?
C13A C14A H14A 109.7 . . ?
C115 C14A H14B 109.7 . . ?
C13A C14A H14B 109.7 . . ?
H14A C14A H14B 108.2 . . ?
C14B C13B H13D 109.5 . . ?
C14B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C14B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C13B C14B C115 113.9(9) . . ?
C13B C14B H14C 108.8 . . ?
C115 C14B H14C 108.8 . . ?
C13B C14B H14D 108.8 . . ?
C115 C14B H14D 108.8 . . ?
H14C C14B H14D 107.7 . . ?
C116 C115 C14A 111.9(8) . . ?
C116 C115 C14B 110.7(6) . . ?
C116 C115 H11G 109.2 . . ?
C14A C115 H11G 109.2 . . ?
C116 C115 H11H 109.2 . . ?
C14A C115 H11H 109.2 . . ?
H11G C115 H11H 107.9 . . ?
C115 C116 N100 115.9(3) . . ?
C115 C116 H11I 108.3 . . ?
N100 C116 H11I 108.3 . . ?
C115 C116 H11J 108.3 . . ?
N100 C116 H11J 108.3 . . ?
H11I C116 H11J 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 N6 C1 C2 60.5(3) . . . . ?
O5 N6 C1 C2 -117.0(3) . . . . ?
O6 N6 C1 C6 -124.2(3) . . . . ?
O5 N6 C1 C6 58.3(3) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
N6 C1 C2 C3 174.3(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
N6 C1 C6 C5 -174.7(2) . . . . ?
C2 C1 C6 C7 -176.5(2) . . . . ?
N6 C1 C6 C7 8.5(3) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C4 C5 C6 C7 177.4(3) . . . . ?
C8 N1 C7 O1 -1.5(4) . . . . ?
C8 N1 C7 C6 177.5(2) . . . . ?
C1 C6 C7 O1 29.9(4) . . . . ?
C5 C6 C7 O1 -146.6(3) . . . . ?
C1 C6 C7 N1 -149.1(2) . . . . ?
C5 C6 C7 N1 34.4(3) . . . . ?
C7 N1 C8 C9 18.7(4) . . . . ?
C7 N1 C8 C13 -160.7(2) . . . . ?
C13 C8 C9 C10 0.2(4) . . . . ?
N1 C8 C9 C10 -179.2(2) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 C8 -0.7(4) . . . . ?
C11 C12 C13 N2 179.8(3) . . . . ?
C9 C8 C13 C12 0.6(4) . . . . ?
N1 C8 C13 C12 -180.0(2) . . . . ?
C9 C8 C13 N2 -179.9(2) . . . . ?
N1 C8 C13 N2 -0.5(3) . . . . ?
C14 N2 C13 C12 -41.6(4) . . . . ?
C14 N2 C13 C8 138.9(3) . . . . ?
C13 N2 C14 O2 -4.6(4) . . . . ?
C13 N2 C14 C15 176.1(2) . . . . ?
C19 N5 C15 C16 -1.9(4) . . . . ?
C19 N5 C15 C14 178.2(2) . . . . ?
O2 C14 C15 N5 -170.1(2) . . . . ?
N2 C14 C15 N5 9.3(3) . . . . ?
O2 C14 C15 C16 10.1(4) . . . . ?
N2 C14 C15 C16 -170.6(2) . . . . ?
N5 C15 C16 C17 0.7(4) . . . . ?
C14 C15 C16 C17 -179.4(2) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C16 C17 C18 C19 -1.9(5) . . . . ?
C15 N5 C19 C18 1.2(4) . . . . ?
C15 N5 C19 C20 -178.3(3) . . . . ?
C17 C18 C19 N5 0.7(5) . . . . ?
C17 C18 C19 C20 -179.8(3) . . . . ?
C21 N3 C20 O3 1.6(6) . . . . ?
C21 N3 C20 C19 -178.7(3) . . . . ?
N5 C19 C20 O3 171.9(3) . . . . ?
C18 C19 C20 O3 -7.5(5) . . . . ?
N5 C19 C20 N3 -7.8(4) . . . . ?
C18 C19 C20 N3 172.8(3) . . . . ?
C20 N3 C21 C22 -37.2(4) . . . . ?
C20 N3 C21 C26 144.4(3) . . . . ?
C26 C21 C22 C23 1.3(4) . . . . ?
N3 C21 C22 C23 -177.1(3) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C25 -0.7(5) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C25 C26 C21 2.0(4) . . . . ?
C24 C25 C26 N4 179.2(3) . . . . ?
C22 C21 C26 C25 -2.5(4) . . . . ?
N3 C21 C26 C25 176.0(3) . . . . ?
C22 C21 C26 N4 -179.7(3) . . . . ?
N3 C21 C26 N4 -1.3(4) . . . . ?
C27 N4 C26 C25 51.4(4) . . . . ?
C27 N4 C26 C21 -131.4(3) . . . . ?
C26 N4 C27 O4 -3.7(6) . . . . ?
C26 N4 C27 C28 -177.6(3) . . . . ?
O4 C27 C28 C33 126.2(5) . . . . ?
N4 C27 C28 C33 -59.5(5) . . . . ?
O4 C27 C28 C29 -56.9(5) . . . . ?
N4 C27 C28 C29 117.4(4) . . . . ?
C33 C28 C29 C30 0.9(5) . . . . ?
C27 C28 C29 C30 -176.4(3) . . . . ?
C28 C29 C30 C31 1.1(6) . . . . ?
C29 C30 C31 C32 -1.9(6) . . . . ?
C30 C31 C32 C33 0.8(6) . . . . ?
C31 C32 C33 C28 1.3(6) . . . . ?
C31 C32 C33 N7 -173.9(3) . . . . ?
C29 C28 C33 C32 -2.0(5) . . . . ?
C27 C28 C33 C32 174.9(3) . . . . ?
C29 C28 C33 N7 172.8(3) . . . . ?
C27 C28 C33 N7 -10.2(5) . . . . ?
O8 N7 C33 C32 -24.3(5) . . . . ?
O7 N7 C33 C32 153.7(3) . . . . ?
O8 N7 C33 C28 160.5(3) . . . . ?
O7 N7 C33 C28 -21.5(5) . . . . ?
C101 C102 C103 C104 177.8(3) . . . . ?
C112 N100 C104 C103 175.8(3) . . . . ?
C116 N100 C104 C103 -62.4(3) . . . . ?
C108 N100 C104 C103 57.5(3) . . . . ?
C102 C103 C104 N100 168.0(3) . . . . ?
C105 C106 C107 C108 172.9(3) . . . . ?
C106 C107 C108 N100 176.6(2) . . . . ?
C104 N100 C108 C107 51.3(3) . . . . ?
C112 N100 C108 C107 -67.2(3) . . . . ?
C116 N100 C108 C107 171.7(2) . . . . ?
C109 C110 C111 C112 -76.5(4) . . . . ?
C110 C111 C112 N100 163.1(3) . . . . ?
C104 N100 C112 C111 60.8(3) . . . . ?
C116 N100 C112 C111 -59.5(3) . . . . ?
C108 N100 C112 C111 -178.6(3) . . . . ?
C13A C14A C115 C116 -66.8(13) . . . . ?
C13B C14B C115 C116 59.0(11) . . . . ?
C14A C115 C116 N100 -165.7(6) . . . . ?
C14B C115 C116 N100 170.8(4) . . . . ?
C104 N100 C116 C115 -171.7(3) . . . . ?
C112 N100 C116 C115 -52.1(4) . . . . ?
C108 N100 C116 C115 66.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N F1 0.84(2) 1.95(3) 2.730(3) 154(4) .
N2 H2N F1 0.85(2) 1.82(3) 2.629(3) 160(4) .
N2 H2N N5 0.85(2) 2.29(4) 2.696(3) 110(3) .
N3 H3N F1 0.99(5) 1.85(5) 2.819(3) 163(4) .
N3 H3N N5 0.99(5) 2.24(5) 2.670(3) 105(3) .
N4 H4N F1 0.97(5) 1.63(5) 2.592(3) 172(4) .

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.039

_shelxl_version_number           2014/6

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
####################################################################### 
# 
# 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_2-TBAF
_database_code_depnum_ccdc_archive 'CCDC 1552170'
_audit_update_record             
;
2017-08-04 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_2-TBAF              
;
PROBLEM: Short Inter D...A Contact  O101   ..  O500    ..       2.73 Ang.
RESPONSE: low occupancy water molecule
;
# Added during the CSD deposition process: Wednesday 24 May 2017 02:33 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            
'N2-(2-benzamidophenyl)-N6-(2-(4-cyanobenzamido)phenyl)pyridine-2,6-dicarboxamide tetra-butyl ammonium fluoride complex'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C34 H24 N6 O4), 2(C16 H36 N), 2F, 0.2(H2 O)'
_chemical_formula_sum            'C100 H120.40 F2 N14 O8.20'
_chemical_formula_weight         1687.70


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.80152(14)
_cell_length_b                   26.0097(3)
_cell_length_c                   22.2194(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.6085(10)
_cell_angle_gamma                90
_cell_volume                     9202.29(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    22105
_cell_measurement_theta_min      3.2450
_cell_measurement_theta_max      72.9330

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             3608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.116
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.928
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5 2 -14 0.0760 5.0001 2.0002 -14.0001 -0.0312 -0.1374 0.9805
9 3 4 0.1312 9.0000 3.0001 3.9999 -0.2313 -0.9628 -0.2404
-9 -3 12 0.1027 -9.0001 -3.0003 12.0001 0.1160 0.5714 -0.8565
-1 -17 -1 0.0508 -1.0000 -17.0000 -0.9999 1.0120 0.0911 -0.0297
1 17 1 0.0656 1.0000 17.0000 0.9999 -1.0120 -0.0911 0.0297
-4 -1 14 0.1148 -4.0001 -1.0002 14.0001 -0.0305 0.0425 -0.9730
-2 -16 3 0.0565 -2.0000 -16.0000 3.0001 0.9271 0.0917 -0.3002
-1 13 9 0.0777 -1.0001 12.9998 9.0000 -0.8282 -0.1005 -0.5452
3 -8 -13 0.0877 3.0001 -7.9998 -13.0000 0.5566 0.0138 0.8515
3 14 -8 0.0945 3.0001 14.0001 -8.0001 -0.7760 -0.0696 0.6335
-5 -14 5 0.0704 -5.0001 -14.0001 5.0001 0.8033 0.3364 -0.4315
-4 -15 0 0.0793 -4.0000 -15.0000 0.0001 0.8954 0.3603 -0.0925
1 -8 -12 0.0997 1.0001 -7.9998 -12.0000 0.5551 0.1827 0.7792
-7 -11 -2 0.1265 -7.0000 -11.0001 -1.9999 0.6827 0.7064 0.0617
-1 -4 -13 0.1147 -0.9999 -3.9999 -13.0000 0.3323 0.4077 0.8667
-9 -1 -3 0.1593 -9.0000 -1.0001 -2.9999 0.1062 0.9419 0.1832
-4 0 -11 0.1437 -3.9999 0.0000 -11.0000 0.0907 0.6559 0.7467
-10 -2 9 0.1172 -10.0001 -2.0003 9.0001 0.0815 0.7432 -0.6470
1 -3 13 0.1152 0.9999 -3.0001 13.0001 0.0803 -0.4200 -0.9064
-10 2 9 0.1173 -10.0001 1.9997 9.0001 -0.1542 0.7503 -0.6243
-8 4 -6 0.1636 -8.0000 3.9999 -6.0000 -0.1697 0.9274 0.4191
7 -10 3 0.1313 7.0000 -9.9999 3.0000 0.5478 -0.7679 -0.2493
9 -9 -5 0.1462 9.0001 -8.9998 -5.0001 0.5408 -0.7639 0.3085
-9 9 5 0.1405 -9.0001 8.9998 5.0001 -0.5408 0.7639 -0.3085
2 -17 0 0.0739 2.0000 -16.9999 0.0001 0.9962 -0.2234 -0.0927
4 -13 -9 0.0827 4.0001 -12.9998 -9.0000 0.8196 -0.1896 0.5508
-3 15 6 0.1016 -3.0000 14.9998 6.0000 -0.9187 0.1698 -0.3319
4 16 -3 0.0684 4.0001 16.0000 -3.0001 -0.9328 -0.2851 0.3039
3 16 1 0.0706 3.0000 16.0000 0.9999 -0.9587 -0.2863 0.0278
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            52624
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.254
_diffrn_reflns_theta_max         74.257
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             18144
_reflns_number_gt                15681
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+7.0634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18144
_refine_ls_number_parameters     1252
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1804
_refine_ls_wR_factor_gt          0.1747
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.098
_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
F100 F 0.41376(9) 0.21999(6) 0.85005(7) 0.0532(4) Uani 1 1 d . . . . .
O101 O 0.17885(13) 0.10474(10) 0.82398(10) 0.0731(6) Uani 1 1 d . . . . .
O102 O 0.46993(12) 0.10249(9) 1.03311(10) 0.0700(6) Uani 1 1 d . . . . .
O103 O 0.43028(15) 0.37051(9) 0.98836(12) 0.0755(6) Uani 1 1 d . . . . .
O104 O 0.62254(12) 0.32426(7) 0.80894(9) 0.0556(5) Uani 1 1 d . . . . .
N101 N 0.30333(13) 0.14324(10) 0.83218(10) 0.0475(5) Uani 1 1 d . . . . .
H11N H 0.3313(19) 0.1731(12) 0.8363(14) 0.057 Uiso 1 1 d . U . . .
N102 N 0.44520(13) 0.14147(10) 0.93685(11) 0.0528(5) Uani 1 1 d D . . . .
H12N H 0.439(2) 0.1718(8) 0.9154(14) 0.063 Uiso 1 1 d D U . . .
N103 N 0.42095(16) 0.31341(10) 0.90799(12) 0.0586(6) Uani 1 1 d . . . . .
H13N H 0.424(2) 0.2804(13) 0.9028(16) 0.070 Uiso 1 1 d . U . . .
N104 N 0.49952(14) 0.29275(9) 0.81742(11) 0.0505(5) Uani 1 1 d . . . . .
H14N H 0.476(2) 0.2629(12) 0.8253(14) 0.061 Uiso 1 1 d . U . . .
N105 N 0.44868(14) 0.23461(10) 0.98987(11) 0.0561(6) Uani 1 1 d . . . . .
N106 N 0.7369(2) 0.04302(11) 0.84299(16) 0.0876(10) Uani 1 1 d . . . . .
C101 C 0.09382(19) 0.19749(18) 0.80308(14) 0.0807(11) Uani 1 1 d . . . . .
H101 H 0.0620 0.1667 0.7934 0.097 Uiso 1 1 calc R U . . .
C102 C 0.0541(2) 0.2437(2) 0.79998(17) 0.0962(15) Uani 1 1 d . . . . .
H102 H -0.0055 0.2444 0.7867 0.115 Uiso 1 1 calc R U . . .
C103 C 0.0973(3) 0.2891(2) 0.81537(16) 0.0948(15) Uani 1 1 d . . . . .
H103 H 0.0683 0.3207 0.8137 0.114 Uiso 1 1 calc R U . . .
C104 C 0.1845(3) 0.28796(17) 0.83351(16) 0.0883(12) Uani 1 1 d . . . . .
H104 H 0.2159 0.3189 0.8446 0.106 Uiso 1 1 calc R U . . .
C105 C 0.2253(2) 0.24153(15) 0.83534(15) 0.0714(9) Uani 1 1 d . . . . .
H105 H 0.2848 0.2410 0.8471 0.086 Uiso 1 1 calc R U . . .
C106 C 0.18107(16) 0.19565(15) 0.82042(12) 0.0614(8) Uani 1 1 d . . . . .
C107 C 0.22043(15) 0.14430(13) 0.82488(11) 0.0554(7) Uani 1 1 d . . . . .
C108 C 0.35097(17) 0.09723(11) 0.84609(13) 0.0503(6) Uani 1 1 d . . . . .
C109 C 0.3277(2) 0.05296(13) 0.80936(15) 0.0680(8) Uani 1 1 d . . . . .
H109 H 0.2792 0.0531 0.7728 0.082 Uiso 1 1 calc R U . . .
C110 C 0.3757(3) 0.00856(13) 0.8264(2) 0.0852(12) Uani 1 1 d . . . . .
H110 H 0.3596 -0.0216 0.8014 0.102 Uiso 1 1 calc R U . . .
C111 C 0.4455(3) 0.00779(15) 0.8787(2) 0.0879(12) Uani 1 1 d . . . . .
H111 H 0.4773 -0.0229 0.8906 0.105 Uiso 1 1 calc R U . . .
C112 C 0.4696(2) 0.05154(13) 0.91388(18) 0.0726(9) Uani 1 1 d . . . . .
H112 H 0.5194 0.0511 0.9494 0.087 Uiso 1 1 calc R U . . .
C113 C 0.42319(16) 0.09642(11) 0.89902(14) 0.0528(6) Uani 1 1 d . . . . .
C114 C 0.46221(15) 0.14145(12) 1.00002(14) 0.0562(7) Uani 1 1 d . . . . .
C115 C 0.46669(16) 0.19413(13) 1.02915(14) 0.0594(7) Uani 1 1 d . . . . .
C116 C 0.4841(2) 0.19924(17) 1.09402(16) 0.0771(10) Uani 1 1 d . . . . .
H116 H 0.4978 0.1701 1.1212 0.093 Uiso 1 1 calc R U . . .
C117 C 0.4809(3) 0.24810(19) 1.11826(17) 0.0893(12) Uani 1 1 d . . . . .
H117 H 0.4920 0.2528 1.1626 0.107 Uiso 1 1 calc R U . . .
C118 C 0.4616(2) 0.29005(17) 1.07776(16) 0.0811(11) Uani 1 1 d . . . . .
H118 H 0.4581 0.3237 1.0935 0.097 Uiso 1 1 calc R U . . .
C119 C 0.44736(19) 0.28155(14) 1.01360(15) 0.0643(8) Uani 1 1 d . . . . .
C120 C 0.43105(19) 0.32654(13) 0.96900(15) 0.0623(7) Uani 1 1 d . . . . .
C121 C 0.41537(19) 0.35015(12) 0.85930(15) 0.0589(7) Uani 1 1 d . . . . .
C122 C 0.3689(2) 0.39536(12) 0.85440(18) 0.0709(9) Uani 1 1 d . . . . .
H122 H 0.3389 0.4017 0.8834 0.085 Uiso 1 1 calc R U . . .
C123 C 0.3664(2) 0.43086(13) 0.8077(2) 0.0801(10) Uani 1 1 d . . . . .
H123 H 0.3342 0.4614 0.8043 0.096 Uiso 1 1 calc R U . . .
C124 C 0.4104(2) 0.42203(13) 0.76602(19) 0.0759(9) Uani 1 1 d . . . . .
H124 H 0.4100 0.4470 0.7347 0.091 Uiso 1 1 calc R U . . .
C125 C 0.4552(2) 0.37705(12) 0.76969(16) 0.0643(8) Uani 1 1 d . . . . .
H125 H 0.4845 0.3710 0.7402 0.077 Uiso 1 1 calc R U . . .
C126 C 0.45789(18) 0.34064(11) 0.81563(14) 0.0552(6) Uani 1 1 d . . . . .
C127 C 0.57785(16) 0.28777(10) 0.81258(12) 0.0468(6) Uani 1 1 d . . . . .
C128 C 0.60891(16) 0.23340(10) 0.81490(11) 0.0456(5) Uani 1 1 d . . . . .
C129 C 0.55601(18) 0.19077(11) 0.79993(13) 0.0545(6) Uani 1 1 d . . . . .
H129 H 0.4969 0.1955 0.7852 0.065 Uiso 1 1 calc R U . . .
C130 C 0.5888(2) 0.14206(12) 0.80631(15) 0.0612(7) Uani 1 1 d . . . . .
H130 H 0.5524 0.1132 0.7957 0.073 Uiso 1 1 calc R U . . .
C131 C 0.67529(19) 0.13492(10) 0.82828(13) 0.0537(6) Uani 1 1 d . . . . .
C132 C 0.72859(18) 0.17726(11) 0.84207(13) 0.0542(6) Uani 1 1 d . . . . .
H132 H 0.7878 0.1726 0.8565 0.065 Uiso 1 1 calc R U . . .
C133 C 0.69489(17) 0.22578(10) 0.83469(13) 0.0504(6) Uani 1 1 d . . . . .
H133 H 0.7313 0.2547 0.8433 0.061 Uiso 1 1 calc R U . . .
C134 C 0.7094(2) 0.08406(12) 0.83611(15) 0.0675(8) Uani 1 1 d . . . . .
F200 F 0.49238(9) 0.20513(5) 0.60823(6) 0.0469(3) Uani 1 1 d . . . . .
O201 O 0.73843(11) 0.31250(7) 0.67766(9) 0.0516(4) Uani 1 1 d . . . . .
O202 O 0.44671(12) 0.32318(7) 0.42848(9) 0.0552(5) Uani 1 1 d . . . . .
O203 O 0.40328(10) 0.05760(6) 0.46351(8) 0.0404(4) Uani 1 1 d . . . . .
N201 N 0.60748(12) 0.27810(7) 0.63899(9) 0.0385(4) Uani 1 1 d . . . . .
H21N H 0.5787(17) 0.2478(11) 0.6281(13) 0.046 Uiso 1 1 d . U . . .
N202 N 0.47381(12) 0.28258(8) 0.52441(9) 0.0412(4) Uani 1 1 d . . . . .
H22N H 0.4766(18) 0.2517(11) 0.5412(13) 0.049 Uiso 1 1 d . U . . .
N203 N 0.45636(11) 0.11337(8) 0.54629(9) 0.0361(4) Uani 1 1 d . . . . .
H23N H 0.4677(17) 0.1443(11) 0.5554(13) 0.043 Uiso 1 1 d . U . . .
N204 N 0.40162(12) 0.14030(8) 0.64876(9) 0.0396(4) Uani 1 1 d . . . . .
H24N H 0.4242(18) 0.1668(11) 0.6374(13) 0.048 Uiso 1 1 d . U . . .
N205 N 0.43792(11) 0.19180(7) 0.46656(9) 0.0369(4) Uani 1 1 d . . . . .
C201 C 0.81363(18) 0.21639(12) 0.69075(14) 0.0602(7) Uani 1 1 d . . . . .
H201 H 0.8473 0.2462 0.6936 0.072 Uiso 1 1 calc R U . . .
C202 C 0.8509(2) 0.16819(15) 0.69986(17) 0.0778(10) Uani 1 1 d . . . . .
H202 H 0.9099 0.1652 0.7091 0.093 Uiso 1 1 calc R U . . .
C203 C 0.8025(2) 0.12444(13) 0.69559(15) 0.0724(9) Uani 1 1 d . . . . .
H203 H 0.8281 0.0914 0.7015 0.087 Uiso 1 1 calc R U . . .
C204 C 0.7174(2) 0.12917(12) 0.68274(14) 0.0632(8) Uani 1 1 d . . . . .
H204 H 0.6839 0.0993 0.6797 0.076 Uiso 1 1 calc R U . . .
C205 C 0.67997(18) 0.17726(10) 0.67410(13) 0.0526(6) Uani 1 1 d . . . . .
H205 H 0.6210 0.1800 0.6657 0.063 Uiso 1 1 calc R U . . .
C206 C 0.72752(15) 0.22132(10) 0.67751(11) 0.0447(5) Uani 1 1 d . . . . .
C207 C 0.69186(15) 0.27456(9) 0.66577(10) 0.0416(5) Uani 1 1 d . . . . .
C208 C 0.56198(14) 0.32458(9) 0.62123(11) 0.0390(5) Uani 1 1 d . . . . .
C209 C 0.58122(16) 0.36808(9) 0.65949(12) 0.0465(6) Uani 1 1 d . . . . .
H209 H 0.6267 0.3672 0.6981 0.056 Uiso 1 1 calc R U . . .
C210 C 0.53476(18) 0.41252(10) 0.64187(13) 0.0533(6) Uani 1 1 d . . . . .
H210 H 0.5495 0.4423 0.6678 0.064 Uiso 1 1 calc R U . . .
C211 C 0.46678(17) 0.41392(10) 0.58657(14) 0.0546(7) Uani 1 1 d . . . . .
H211 H 0.4342 0.4444 0.5752 0.066 Uiso 1 1 calc R U . . .
C212 C 0.44636(16) 0.37114(10) 0.54805(13) 0.0501(6) Uani 1 1 d . . . . .
H212 H 0.3996 0.3722 0.5103 0.060 Uiso 1 1 calc R U . . .
C213 C 0.49406(14) 0.32644(9) 0.56432(11) 0.0409(5) Uani 1 1 d . . . . .
C214 C 0.45042(14) 0.28426(9) 0.46049(11) 0.0416(5) Uani 1 1 d . . . . .
C215 C 0.42704(13) 0.23295(9) 0.42869(11) 0.0388(5) Uani 1 1 d . . . . .
C216 C 0.39331(14) 0.22953(9) 0.36306(11) 0.0423(5) Uani 1 1 d . . . . .
H216 H 0.3870 0.2594 0.3374 0.051 Uiso 1 1 calc R U . . .
C217 C 0.36908(14) 0.18186(10) 0.33568(11) 0.0426(5) Uani 1 1 d . . . . .
H217 H 0.3453 0.1785 0.2909 0.051 Uiso 1 1 calc R U . . .
C218 C 0.38018(14) 0.13931(9) 0.37472(11) 0.0392(5) Uani 1 1 d . . . . .
H218 H 0.3642 0.1061 0.3573 0.047 Uiso 1 1 calc R U . . .
C219 C 0.41526(12) 0.14606(8) 0.44014(10) 0.0350(4) Uani 1 1 d . . . . .
C220 C 0.42539(13) 0.10092(8) 0.48437(10) 0.0345(4) Uani 1 1 d . . . . .
C221 C 0.46488(14) 0.07786(9) 0.59635(10) 0.0382(5) Uani 1 1 d . . . . .
C222 C 0.50237(16) 0.03010(10) 0.59584(12) 0.0479(6) Uani 1 1 d . . . . .
H222 H 0.5240 0.0216 0.5625 0.058 Uiso 1 1 calc R U . . .
C223 C 0.5080(2) -0.00480(11) 0.64393(14) 0.0609(7) Uani 1 1 d . . . . .
H223 H 0.5324 -0.0376 0.6429 0.073 Uiso 1 1 calc R U . . .
C224 C 0.4786(2) 0.00741(11) 0.69297(14) 0.0636(8) Uani 1 1 d . . . . .
H224 H 0.4832 -0.0168 0.7259 0.076 Uiso 1 1 calc R U . . .
C225 C 0.44210(18) 0.05504(10) 0.69462(12) 0.0512(6) Uani 1 1 d . . . . .
H225 H 0.4214 0.0633 0.7285 0.061 Uiso 1 1 calc R U . . .
C226 C 0.43576(14) 0.09092(9) 0.64656(11) 0.0398(5) Uani 1 1 d . . . . .
O24A O 0.2903(3) 0.10817(12) 0.6735(3) 0.0430(8) Uani 0.7 1 d D . P A 1
N26A N 0.1682(4) 0.3817(2) 0.6907(3) 0.0979(16) Uani 0.7 1 d . . P A 1
C27A C 0.33041(14) 0.14760(11) 0.66391(10) 0.0450(6) Uani 0.7 1 d D . P A 1
C28A C 0.3005(8) 0.1982(4) 0.6671(6) 0.0386(18) Uani 0.7 1 d . . P A 1
C29A C 0.2251(3) 0.2039(2) 0.6805(2) 0.0462(11) Uani 0.7 1 d . . P A 1
H29A H 0.1955 0.1742 0.6860 0.055 Uiso 0.7 1 calc R U P A 1
C30A C 0.1930(3) 0.2517(3) 0.6857(2) 0.0570(12) Uani 0.7 1 d . . P A 1
H30A H 0.1420 0.2548 0.6953 0.068 Uiso 0.7 1 calc R U P A 1
C31A C 0.2356(6) 0.2954(4) 0.6771(4) 0.056(2) Uani 0.7 1 d . . P A 1
C32A C 0.3101(4) 0.2910(2) 0.6631(3) 0.0555(12) Uani 0.7 1 d . . P A 1
H32A H 0.3384 0.3210 0.6564 0.067 Uiso 0.7 1 calc R U P A 1
C33A C 0.3434(4) 0.2426(3) 0.6589(3) 0.0421(15) Uani 0.7 1 d . . P A 1
H33A H 0.3953 0.2396 0.6506 0.051 Uiso 0.7 1 calc R U P A 1
C34A C 0.1990(4) 0.3436(2) 0.6843(3) 0.0746(14) Uani 0.7 1 d . . P A 1
O24B O 0.2795(8) 0.1248(4) 0.6727(7) 0.0430(8) Uani 0.3 1 d . . P A 2
N26B N 0.2295(12) 0.4073(6) 0.6827(8) 0.130(5) Uani 0.3 1 d . . P A 2
C27B C 0.33041(14) 0.14760(11) 0.66391(10) 0.0450(6) Uani 0.3 1 d . . P A 2
C28B C 0.3144(16) 0.2142(8) 0.6661(12) 0.036(4) Uani 0.3 1 d . . P A 2
C29B C 0.2392(11) 0.2268(6) 0.6770(8) 0.062(4) Uani 0.3 1 d . . P A 2
H29B H 0.2037 0.2005 0.6835 0.075 Uiso 0.3 1 calc R U P A 2
C30B C 0.2172(17) 0.2771(8) 0.6783(14) 0.056(6) Uani 0.3 1 d . . P A 2
H30B H 0.1644 0.2857 0.6827 0.067 Uiso 0.3 1 calc R U P A 2
C31B C 0.2701(10) 0.3150(7) 0.6733(7) 0.058(4) Uani 0.3 1 d . . P A 2
C32B C 0.3441(10) 0.3037(6) 0.6597(9) 0.074(4) Uani 0.3 1 d . . P A 2
H32B H 0.3781 0.3307 0.6526 0.088 Uiso 0.3 1 calc R U P A 2
C33B C 0.3669(12) 0.2537(8) 0.6565(12) 0.063(5) Uani 0.3 1 d . . P A 2
H33B H 0.4174 0.2455 0.6480 0.076 Uiso 0.3 1 calc R U P A 2
C34B C 0.2480(12) 0.3651(6) 0.6790(8) 0.093(4) Uani 0.3 1 d . . P A 2
N301 N 0.17074(11) 0.05830(8) 0.48962(9) 0.0398(4) Uani 1 1 d . . . . .
C01A C 0.1620(3) 0.25370(16) 0.48870(17) 0.0615(12) Uani 0.868(9) 1 d . . P B 1
H01A H 0.1981 0.2832 0.4883 0.092 Uiso 0.868(9) 1 calc R U P B 1
H01B H 0.1447 0.2552 0.5268 0.092 Uiso 0.868(9) 1 calc R U P B 1
H01C H 0.1122 0.2546 0.4508 0.092 Uiso 0.868(9) 1 calc R U P B 1
C02A C 0.2102(3) 0.20421(16) 0.48905(16) 0.0501(10) Uani 0.868(9) 1 d . . P B 1
H02A H 0.2577 0.2020 0.5292 0.060 Uiso 0.868(9) 1 calc R U P B 1
H02B H 0.2338 0.2049 0.4535 0.060 Uiso 0.868(9) 1 calc R U P B 1
C01B C 0.2551(15) 0.2278(11) 0.4873(11) 0.066(8) Uani 0.132(9) 1 d . . P B 2
H01D H 0.2660 0.2648 0.4931 0.099 Uiso 0.132(9) 1 calc R U P B 2
H01E H 0.2980 0.2089 0.5202 0.099 Uiso 0.132(9) 1 calc R U P B 2
H01F H 0.2570 0.2175 0.4454 0.099 Uiso 0.132(9) 1 calc R U P B 2
C02B C 0.171(2) 0.2162(11) 0.4921(12) 0.061(8) Uani 0.132(9) 1 d . . P B 2
H02X H 0.1275 0.2354 0.4592 0.073 Uiso 0.132(9) 1 calc R U P B 2
H02Y H 0.1686 0.2268 0.5343 0.073 Uiso 0.132(9) 1 calc R U P B 2
C303 C 0.15458(17) 0.15668(10) 0.48269(14) 0.0534(6) Uani 1 1 d . . . . .
H30F H 0.1180 0.1604 0.5097 0.064 Uiso 1 1 calc R U . B 1
H30G H 0.1185 0.1524 0.4381 0.064 Uiso 1 1 calc R U . B 1
C304 C 0.21136(15) 0.11096(10) 0.50355(11) 0.0451(6) Uani 1 1 d . . . . .
H30H H 0.2395 0.1137 0.5499 0.054 Uiso 1 1 calc R U . . .
H30I H 0.2556 0.1131 0.4830 0.054 Uiso 1 1 calc R U . . .
C305 C 0.0532(2) 0.06985(13) 0.67463(14) 0.0645(8) Uani 1 1 d . . . . .
H30J H 0.0574 0.1074 0.6762 0.097 Uiso 1 1 calc R U . . .
H30K H 0.1045 0.0549 0.7041 0.097 Uiso 1 1 calc R U . . .
H30L H 0.0046 0.0590 0.6868 0.097 Uiso 1 1 calc R U . . .
C306 C 0.04275(16) 0.05139(11) 0.60746(12) 0.0501(6) Uani 1 1 d . . . . .
H30M H 0.0346 0.0137 0.6055 0.060 Uiso 1 1 calc R U . . .
H30N H -0.0082 0.0673 0.5777 0.060 Uiso 1 1 calc R U . . .
C307 C 0.11801(17) 0.06466(12) 0.58642(12) 0.0539(7) Uani 1 1 d . . . . .
H30O H 0.1320 0.1015 0.5945 0.065 Uiso 1 1 calc R U . . .
H30P H 0.1673 0.0442 0.6112 0.065 Uiso 1 1 calc R U . . .
C308 C 0.09806(14) 0.05328(10) 0.51608(11) 0.0437(5) Uani 1 1 d . . . . .
H30Q H 0.0527 0.0768 0.4921 0.052 Uiso 1 1 calc R U . . .
H30R H 0.0759 0.0178 0.5081 0.052 Uiso 1 1 calc R U . . .
C309 C 0.3518(2) -0.07581(13) 0.50853(18) 0.0710(9) Uani 1 1 d . . . . .
H30S H 0.3240 -0.0883 0.4653 0.107 Uiso 1 1 calc R U . . .
H30T H 0.3964 -0.0998 0.5308 0.107 Uiso 1 1 calc R U . . .
H30U H 0.3761 -0.0418 0.5068 0.107 Uiso 1 1 calc R U . . .
C310 C 0.28821(19) -0.07197(13) 0.54355(16) 0.0650(8) Uani 1 1 d . . . . .
H31A H 0.3167 -0.0589 0.5870 0.078 Uiso 1 1 calc R U . . .
H31B H 0.2666 -0.1068 0.5475 0.078 Uiso 1 1 calc R U . . .
C311 C 0.21404(17) -0.03677(11) 0.51099(16) 0.0591(7) Uani 1 1 d . . . . .
H31C H 0.1928 -0.0448 0.4651 0.071 Uiso 1 1 calc R U . . .
H31D H 0.1681 -0.0431 0.5290 0.071 Uiso 1 1 calc R U . . .
C312 C 0.23983(14) 0.01928(10) 0.52001(12) 0.0461(6) Uani 1 1 d . . . . .
H31E H 0.2864 0.0248 0.5024 0.055 Uiso 1 1 calc R U . . .
H31F H 0.2620 0.0264 0.5661 0.055 Uiso 1 1 calc R U . . .
C313 C 0.21885(16) 0.03927(12) 0.27685(12) 0.0524(6) Uani 1 1 d . . . . .
H31G H 0.1924 0.0261 0.2337 0.079 Uiso 1 1 calc R U . . .
H31H H 0.2688 0.0187 0.2981 0.079 Uiso 1 1 calc R U . . .
H31I H 0.2352 0.0752 0.2747 0.079 Uiso 1 1 calc R U . . .
C314 C 0.15723(15) 0.03576(11) 0.31388(12) 0.0476(6) Uani 1 1 d . . . . .
H31J H 0.1396 -0.0005 0.3148 0.057 Uiso 1 1 calc R U . . .
H31K H 0.1067 0.0563 0.2921 0.057 Uiso 1 1 calc R U . . .
C315 C 0.19555(14) 0.05518(10) 0.38145(11) 0.0424(5) Uani 1 1 d . . . . .
H31L H 0.2472 0.0354 0.4029 0.051 Uiso 1 1 calc R U . . .
H31M H 0.2113 0.0918 0.3806 0.051 Uiso 1 1 calc R U . . .
C316 C 0.13413(14) 0.04967(10) 0.41829(11) 0.0406(5) Uani 1 1 d . . . . .
H31N H 0.1097 0.0147 0.4109 0.049 Uiso 1 1 calc R U . . .
H31O H 0.0877 0.0744 0.4009 0.049 Uiso 1 1 calc R U . . .
N401 N 0.71712(12) 0.41795(8) 0.51414(9) 0.0403(4) Uani 1 1 d . . . . .
C401 C 0.94694(16) 0.38731(10) 0.72397(11) 0.0484(6) Uani 1 1 d . . . . .
H40A H 0.9417 0.3500 0.7176 0.073 Uiso 1 1 calc R U . . .
H40B H 0.9628 0.3950 0.7694 0.073 Uiso 1 1 calc R U . . .
H40C H 0.9901 0.4005 0.7070 0.073 Uiso 1 1 calc R U . . .
C402 C 0.86314(15) 0.41286(9) 0.68948(11) 0.0425(5) Uani 1 1 d . . . . .
H40D H 0.8682 0.4505 0.6966 0.051 Uiso 1 1 calc R U . . .
H40E H 0.8197 0.3999 0.7070 0.051 Uiso 1 1 calc R U . . .
C403 C 0.83630(14) 0.40186(10) 0.61836(11) 0.0424(5) Uani 1 1 d . . . . .
H40F H 0.8749 0.4194 0.5995 0.051 Uiso 1 1 calc R U . . .
H40G H 0.8394 0.3644 0.6113 0.051 Uiso 1 1 calc R U . . .
C404 C 0.74713(14) 0.42061(9) 0.58640(10) 0.0388(5) Uani 1 1 d . . . . .
H40H H 0.7431 0.4567 0.5993 0.047 Uiso 1 1 calc R U . . .
H40I H 0.7086 0.3999 0.6023 0.047 Uiso 1 1 calc R U . . .
C405 C 0.6740(2) 0.22341(12) 0.50099(16) 0.0677(8) Uani 1 1 d . . . . .
H40J H 0.6257 0.2231 0.4620 0.102 Uiso 1 1 calc R U . . .
H40K H 0.6540 0.2246 0.5379 0.102 Uiso 1 1 calc R U . . .
H40L H 0.7074 0.1922 0.5030 0.102 Uiso 1 1 calc R U . . .
C406 C 0.7274(2) 0.27008(11) 0.50116(15) 0.0640(8) Uani 1 1 d . . . . .
H40M H 0.7406 0.2710 0.4608 0.077 Uiso 1 1 calc R U . . .
H40N H 0.7810 0.2668 0.5363 0.077 Uiso 1 1 calc R U . . .
C407 C 0.68538(16) 0.32077(10) 0.50882(13) 0.0499(6) Uani 1 1 d . . . . .
H40O H 0.6261 0.3208 0.4810 0.060 Uiso 1 1 calc R U . . .
H40P H 0.6861 0.3246 0.5533 0.060 Uiso 1 1 calc R U . . .
C408 C 0.73171(15) 0.36472(10) 0.49134(11) 0.0454(6) Uani 1 1 d . . . . .
H40Q H 0.7163 0.3658 0.4445 0.054 Uiso 1 1 calc R U . . .
H40R H 0.7926 0.3572 0.5083 0.054 Uiso 1 1 calc R U . . .
C409 C 0.4445(2) 0.43913(13) 0.33384(17) 0.0823(12) Uani 1 1 d . . . . .
H40S H 0.4731 0.4612 0.3114 0.123 Uiso 1 1 calc R U . . .
H40T H 0.3859 0.4500 0.3237 0.123 Uiso 1 1 calc R U . . .
H40U H 0.4465 0.4034 0.3205 0.123 Uiso 1 1 calc R U . . .
C410 C 0.48819(16) 0.44343(10) 0.40509(14) 0.0541(7) Uani 1 1 d . . . . .
H41A H 0.4818 0.4788 0.4192 0.065 Uiso 1 1 calc R U . . .
H41B H 0.4614 0.4196 0.4276 0.065 Uiso 1 1 calc R U . . .
C411 C 0.58046(17) 0.43068(12) 0.42188(13) 0.0614(8) Uani 1 1 d . . . . .
H41C H 0.6079 0.4563 0.4021 0.074 Uiso 1 1 calc R U . . .
H41D H 0.5867 0.3965 0.4044 0.074 Uiso 1 1 calc R U . . .
C412 C 0.62381(14) 0.43040(10) 0.49284(12) 0.0432(5) Uani 1 1 d . . . . .
H41E H 0.5953 0.4050 0.5121 0.052 Uiso 1 1 calc R U . . .
H41F H 0.6164 0.4646 0.5098 0.052 Uiso 1 1 calc R U . . .
C413 C 0.8072(2) 0.60086(13) 0.48353(19) 0.0754(9) Uani 1 1 d . . . . .
H41G H 0.8357 0.6203 0.4586 0.113 Uiso 1 1 calc R U . . .
H41H H 0.8392 0.6038 0.5288 0.113 Uiso 1 1 calc R U . . .
H41I H 0.7506 0.6147 0.4758 0.113 Uiso 1 1 calc R U . . .
C414 C 0.80134(19) 0.54468(12) 0.46386(16) 0.0637(8) Uani 1 1 d . . . . .
H41J H 0.8582 0.5319 0.4675 0.076 Uiso 1 1 calc R U . . .
H41K H 0.7662 0.5418 0.4188 0.076 Uiso 1 1 calc R U . . .
C415 C 0.76401(17) 0.51110(10) 0.50402(13) 0.0519(6) Uani 1 1 d . . . . .
H41L H 0.7966 0.5156 0.5495 0.062 Uiso 1 1 calc R U . . .
H41M H 0.7054 0.5219 0.4978 0.062 Uiso 1 1 calc R U . . .
C416 C 0.76538(15) 0.45531(10) 0.48605(11) 0.0453(5) Uani 1 1 d . . . . .
H41N H 0.8247 0.4439 0.4988 0.054 Uiso 1 1 calc R U . . .
H41O H 0.7426 0.4527 0.4392 0.054 Uiso 1 1 calc R U . . .
O500 O 0.3370(7) 0.5006(4) 0.6689(5) 0.066(3) Uani 0.2 1 d . . P . .


_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
O101 C107 1.240(4) . ?
O102 C114 1.234(3) . ?
O103 C120 1.223(4) . ?
O104 C127 1.229(3) . ?
N101 C107 1.350(3) . ?
N101 C108 1.418(4) . ?
N101 H11N 0.90(3) . ?
N102 C114 1.340(4) . ?
N102 C113 1.421(4) . ?
N102 H12N 0.911(18) . ?
N103 C120 1.355(4) . ?
N103 C121 1.424(4) . ?
N103 H13N 0.87(3) . ?
N104 C127 1.360(3) . ?
N104 C126 1.423(4) . ?
N104 H14N 0.92(3) . ?
N105 C119 1.333(4) . ?
N105 C115 1.339(4) . ?
N106 C134 1.154(4) . ?
C101 C102 1.365(6) . ?
C101 C106 1.392(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.372(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.391(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.382(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.389(5) . ?
C105 H105 0.9500 . ?
C106 C107 1.480(5) . ?
C108 C109 1.393(4) . ?
C108 C113 1.395(4) . ?
C109 C110 1.390(5) . ?
C109 H109 0.9500 . ?
C110 C111 1.362(6) . ?
C110 H110 0.9500 . ?
C111 C112 1.367(6) . ?
C111 H111 0.9500 . ?
C112 C113 1.384(4) . ?
C112 H112 0.9500 . ?
C114 C115 1.507(5) . ?
C115 C116 1.383(4) . ?
C116 C117 1.388(6) . ?
C116 H116 0.9500 . ?
C117 C118 1.385(6) . ?
C117 H117 0.9500 . ?
C118 C119 1.386(4) . ?
C118 H118 0.9500 . ?
C119 C120 1.501(5) . ?
C121 C122 1.396(4) . ?
C121 C126 1.398(4) . ?
C122 C123 1.380(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.376(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.379(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.382(4) . ?
C125 H125 0.9500 . ?
C127 C128 1.503(4) . ?
C128 C133 1.383(4) . ?
C128 C129 1.393(4) . ?
C129 C130 1.371(4) . ?
C129 H129 0.9500 . ?
C130 C131 1.390(4) . ?
C130 H130 0.9500 . ?
C131 C132 1.390(4) . ?
C131 C134 1.430(4) . ?
C132 C133 1.371(4) . ?
C132 H132 0.9500 . ?
C133 H133 0.9500 . ?
O201 C207 1.235(3) . ?
O202 C214 1.227(3) . ?
O203 C220 1.230(3) . ?
N201 C207 1.354(3) . ?
N201 C208 1.417(3) . ?
N201 H21N 0.92(3) . ?
N202 C214 1.348(3) . ?
N202 C213 1.418(3) . ?
N202 H22N 0.88(3) . ?
N203 C220 1.346(3) . ?
N203 C221 1.417(3) . ?
N203 H23N 0.84(3) . ?
N204 C27B 1.356(3) . ?
N204 C27A 1.356(3) . ?
N204 C226 1.414(3) . ?
N204 H24N 0.86(3) . ?
N205 C219 1.328(3) . ?
N205 C215 1.337(3) . ?
C201 C202 1.387(4) . ?
C201 C206 1.387(4) . ?
C201 H201 0.9500 . ?
C202 C203 1.384(5) . ?
C202 H202 0.9500 . ?
C203 C204 1.372(5) . ?
C203 H203 0.9500 . ?
C204 C205 1.386(4) . ?
C204 H204 0.9500 . ?
C205 C206 1.385(4) . ?
C205 H205 0.9500 . ?
C206 C207 1.498(3) . ?
C208 C209 1.390(3) . ?
C208 C213 1.408(3) . ?
C209 C210 1.380(4) . ?
C209 H209 0.9500 . ?
C210 C211 1.386(4) . ?
C210 H210 0.9500 . ?
C211 C212 1.379(4) . ?
C211 H211 0.9500 . ?
C212 C213 1.393(3) . ?
C212 H212 0.9500 . ?
C214 C215 1.503(3) . ?
C215 C216 1.389(3) . ?
C216 C217 1.384(3) . ?
C216 H216 0.9500 . ?
C217 C218 1.382(3) . ?
C217 H217 0.9500 . ?
C218 C219 1.394(3) . ?
C218 H218 0.9500 . ?
C219 C220 1.505(3) . ?
C221 C222 1.394(3) . ?
C221 C226 1.396(3) . ?
C222 C223 1.382(4) . ?
C222 H222 0.9500 . ?
C223 C224 1.369(4) . ?
C223 H223 0.9500 . ?
C224 C225 1.388(4) . ?
C224 H224 0.9500 . ?
C225 C226 1.396(3) . ?
C225 H225 0.9500 . ?
O24A C27A 1.282(5) . ?
N26A C34A 1.149(7) . ?
C27A C28A 1.420(13) . ?
C28A C29A 1.397(16) . ?
C28A C33A 1.403(7) . ?
C29A C30A 1.375(9) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.387(10) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.388(12) . ?
C31A C34A 1.429(12) . ?
C32A C33A 1.393(10) . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
O24B C27B 1.108(14) . ?
N26B C34B 1.150(19) . ?
C27B C28B 1.76(2) . ?
C28B C29B 1.40(3) . ?
C28B C33B 1.413(17) . ?
C29B C30B 1.36(3) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.35(2) . ?
C30B H30B 0.9500 . ?
C31B C34B 1.37(2) . ?
C31B C32B 1.40(2) . ?
C32B C33B 1.37(3) . ?
C32B H32B 0.9500 . ?
C33B H33B 0.9500 . ?
N301 C304 1.518(3) . ?
N301 C308 1.521(3) . ?
N301 C316 1.523(3) . ?
N301 C312 1.527(3) . ?
C01A C02A 1.519(6) . ?
C01A H01A 0.9800 . ?
C01A H01B 0.9800 . ?
C01A H01C 0.9800 . ?
C02A C303 1.529(4) . ?
C02A H02A 0.9900 . ?
C02A H02B 0.9900 . ?
C01B C02B 1.48(4) . ?
C01B H01D 0.9800 . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
C02B C303 1.58(3) . ?
C02B H02X 0.9900 . ?
C02B H02Y 0.9900 . ?
C303 C304 1.502(4) . ?
C303 H30F 0.9900 . ?
C303 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C304 H30I 0.9900 . ?
C305 C306 1.523(4) . ?
C305 H30J 0.9800 . ?
C305 H30K 0.9800 . ?
C305 H30L 0.9800 . ?
C306 C307 1.521(3) . ?
C306 H30M 0.9900 . ?
C306 H30N 0.9900 . ?
C307 C308 1.519(3) . ?
C307 H30O 0.9900 . ?
C307 H30P 0.9900 . ?
C308 H30Q 0.9900 . ?
C308 H30R 0.9900 . ?
C309 C310 1.512(4) . ?
C309 H30S 0.9800 . ?
C309 H30T 0.9800 . ?
C309 H30U 0.9800 . ?
C310 C311 1.529(4) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C312 1.516(4) . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 C314 1.517(3) . ?
C313 H31G 0.9800 . ?
C313 H31H 0.9800 . ?
C313 H31I 0.9800 . ?
C314 C315 1.519(3) . ?
C314 H31J 0.9900 . ?
C314 H31K 0.9900 . ?
C315 C316 1.515(3) . ?
C315 H31L 0.9900 . ?
C315 H31M 0.9900 . ?
C316 H31N 0.9900 . ?
C316 H31O 0.9900 . ?
N401 C408 1.521(3) . ?
N401 C412 1.521(3) . ?
N401 C416 1.521(3) . ?
N401 C404 1.523(3) . ?
C401 C402 1.524(3) . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
C402 C403 1.526(3) . ?
C402 H40D 0.9900 . ?
C402 H40E 0.9900 . ?
C403 C404 1.519(3) . ?
C403 H40F 0.9900 . ?
C403 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
C404 H40I 0.9900 . ?
C405 C406 1.509(5) . ?
C405 H40J 0.9800 . ?
C405 H40K 0.9800 . ?
C405 H40L 0.9800 . ?
C406 C407 1.530(4) . ?
C406 H40M 0.9900 . ?
C406 H40N 0.9900 . ?
C407 C408 1.502(4) . ?
C407 H40O 0.9900 . ?
C407 H40P 0.9900 . ?
C408 H40Q 0.9900 . ?
C408 H40R 0.9900 . ?
C409 C410 1.522(4) . ?
C409 H40S 0.9800 . ?
C409 H40T 0.9800 . ?
C409 H40U 0.9800 . ?
C410 C411 1.511(4) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 C412 1.511(4) . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
C412 H41E 0.9900 . ?
C412 H41F 0.9900 . ?
C413 C414 1.519(5) . ?
C413 H41G 0.9800 . ?
C413 H41H 0.9800 . ?
C413 H41I 0.9800 . ?
C414 C415 1.520(4) . ?
C414 H41J 0.9900 . ?
C414 H41K 0.9900 . ?
C415 C416 1.507(4) . ?
C415 H41L 0.9900 . ?
C415 H41M 0.9900 . ?
C416 H41N 0.9900 . ?
C416 H41O 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C107 N101 C108 122.2(3) . . ?
C107 N101 H11N 119(2) . . ?
C108 N101 H11N 118(2) . . ?
C114 N102 C113 123.2(2) . . ?
C114 N102 H12N 120(2) . . ?
C113 N102 H12N 116(2) . . ?
C120 N103 C121 123.2(3) . . ?
C120 N103 H13N 113(2) . . ?
C121 N103 H13N 124(2) . . ?
C127 N104 C126 124.1(2) . . ?
C127 N104 H14N 115(2) . . ?
C126 N104 H14N 120(2) . . ?
C119 N105 C115 119.4(3) . . ?
C102 C101 C106 119.9(4) . . ?
C102 C101 H101 120.0 . . ?
C106 C101 H101 120.0 . . ?
C101 C102 C103 122.3(4) . . ?
C101 C102 H102 118.9 . . ?
C103 C102 H102 118.9 . . ?
C102 C103 C104 118.6(4) . . ?
C102 C103 H103 120.7 . . ?
C104 C103 H103 120.7 . . ?
C105 C104 C103 119.6(4) . . ?
C105 C104 H104 120.2 . . ?
C103 C104 H104 120.2 . . ?
C104 C105 C106 121.4(3) . . ?
C104 C105 H105 119.3 . . ?
C106 C105 H105 119.3 . . ?
C105 C106 C101 118.2(3) . . ?
C105 C106 C107 124.5(2) . . ?
C101 C106 C107 117.3(3) . . ?
O101 C107 N101 122.6(3) . . ?
O101 C107 C106 120.7(2) . . ?
N101 C107 C106 116.6(3) . . ?
C109 C108 C113 119.2(3) . . ?
C109 C108 N101 122.4(3) . . ?
C113 C108 N101 118.4(3) . . ?
C110 C109 C108 119.8(3) . . ?
C110 C109 H109 120.1 . . ?
C108 C109 H109 120.1 . . ?
C111 C110 C109 120.8(4) . . ?
C111 C110 H110 119.6 . . ?
C109 C110 H110 119.6 . . ?
C110 C111 C112 119.5(3) . . ?
C110 C111 H111 120.3 . . ?
C112 C111 H111 120.3 . . ?
C111 C112 C113 121.6(4) . . ?
C111 C112 H112 119.2 . . ?
C113 C112 H112 119.2 . . ?
C112 C113 C108 119.1(3) . . ?
C112 C113 N102 122.3(3) . . ?
C108 C113 N102 118.6(2) . . ?
O102 C114 N102 124.8(3) . . ?
O102 C114 C115 120.6(3) . . ?
N102 C114 C115 114.5(2) . . ?
N105 C115 C116 122.2(3) . . ?
N105 C115 C114 117.7(3) . . ?
C116 C115 C114 120.0(3) . . ?
C115 C116 C117 118.1(4) . . ?
C115 C116 H116 120.9 . . ?
C117 C116 H116 120.9 . . ?
C118 C117 C116 119.9(3) . . ?
C118 C117 H117 120.0 . . ?
C116 C117 H117 120.0 . . ?
C117 C118 C119 118.1(4) . . ?
C117 C118 H118 121.0 . . ?
C119 C118 H118 121.0 . . ?
N105 C119 C118 122.3(3) . . ?
N105 C119 C120 118.4(3) . . ?
C118 C119 C120 119.3(3) . . ?
O103 C120 N103 125.1(3) . . ?
O103 C120 C119 121.1(3) . . ?
N103 C120 C119 113.7(3) . . ?
C122 C121 C126 119.4(3) . . ?
C122 C121 N103 121.6(3) . . ?
C126 C121 N103 118.9(3) . . ?
C123 C122 C121 120.3(3) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C124 C123 C122 120.0(3) . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C124 C125 120.1(3) . . ?
C123 C124 H124 119.9 . . ?
C125 C124 H124 119.9 . . ?
C124 C125 C126 120.9(3) . . ?
C124 C125 H125 119.5 . . ?
C126 C125 H125 119.5 . . ?
C125 C126 C121 119.2(3) . . ?
C125 C126 N104 121.3(3) . . ?
C121 C126 N104 119.4(3) . . ?
O104 C127 N104 124.0(3) . . ?
O104 C127 C128 121.1(2) . . ?
N104 C127 C128 114.9(2) . . ?
C133 C128 C129 118.9(3) . . ?
C133 C128 C127 117.5(2) . . ?
C129 C128 C127 123.5(2) . . ?
C130 C129 C128 120.4(3) . . ?
C130 C129 H129 119.8 . . ?
C128 C129 H129 119.8 . . ?
C129 C130 C131 120.0(3) . . ?
C129 C130 H130 120.0 . . ?
C131 C130 H130 120.0 . . ?
C130 C131 C132 120.0(3) . . ?
C130 C131 C134 120.0(3) . . ?
C132 C131 C134 120.1(3) . . ?
C133 C132 C131 119.4(3) . . ?
C133 C132 H132 120.3 . . ?
C131 C132 H132 120.3 . . ?
C132 C133 C128 121.3(2) . . ?
C132 C133 H133 119.4 . . ?
C128 C133 H133 119.4 . . ?
N106 C134 C131 179.4(3) . . ?
C207 N201 C208 125.2(2) . . ?
C207 N201 H21N 116.6(17) . . ?
C208 N201 H21N 117.9(17) . . ?
C214 N202 C213 124.3(2) . . ?
C214 N202 H22N 115.8(18) . . ?
C213 N202 H22N 119.9(18) . . ?
C220 N203 C221 123.68(19) . . ?
C220 N203 H23N 117.6(19) . . ?
C221 N203 H23N 118.5(19) . . ?
C27B N204 C226 122.4(2) . . ?
C27A N204 C226 122.4(2) . . ?
C27B N204 H24N 117.8(19) . . ?
C27A N204 H24N 117.8(19) . . ?
C226 N204 H24N 119.6(19) . . ?
C219 N205 C215 118.46(19) . . ?
C202 C201 C206 120.4(3) . . ?
C202 C201 H201 119.8 . . ?
C206 C201 H201 119.8 . . ?
C203 C202 C201 120.4(3) . . ?
C203 C202 H202 119.8 . . ?
C201 C202 H202 119.8 . . ?
C204 C203 C202 119.4(3) . . ?
C204 C203 H203 120.3 . . ?
C202 C203 H203 120.3 . . ?
C203 C204 C205 120.4(3) . . ?
C203 C204 H204 119.8 . . ?
C205 C204 H204 119.8 . . ?
C206 C205 C204 120.7(3) . . ?
C206 C205 H205 119.6 . . ?
C204 C205 H205 119.6 . . ?
C205 C206 C201 118.7(3) . . ?
C205 C206 C207 124.3(2) . . ?
C201 C206 C207 117.0(2) . . ?
O201 C207 N201 122.9(2) . . ?
O201 C207 C206 120.7(2) . . ?
N201 C207 C206 116.3(2) . . ?
C209 C208 C213 119.0(2) . . ?
C209 C208 N201 121.6(2) . . ?
C213 C208 N201 119.3(2) . . ?
C210 C209 C208 120.6(2) . . ?
C210 C209 H209 119.7 . . ?
C208 C209 H209 119.7 . . ?
C209 C210 C211 120.3(2) . . ?
C209 C210 H210 119.8 . . ?
C211 C210 H210 119.8 . . ?
C212 C211 C210 120.0(2) . . ?
C212 C211 H211 120.0 . . ?
C210 C211 H211 120.0 . . ?
C211 C212 C213 120.3(2) . . ?
C211 C212 H212 119.9 . . ?
C213 C212 H212 119.9 . . ?
C212 C213 C208 119.8(2) . . ?
C212 C213 N202 120.4(2) . . ?
C208 C213 N202 119.9(2) . . ?
O202 C214 N202 125.5(2) . . ?
O202 C214 C215 120.2(2) . . ?
N202 C214 C215 114.3(2) . . ?
N205 C215 C216 122.5(2) . . ?
N205 C215 C214 116.9(2) . . ?
C216 C215 C214 120.6(2) . . ?
C217 C216 C215 118.9(2) . . ?
C217 C216 H216 120.5 . . ?
C215 C216 H216 120.5 . . ?
C218 C217 C216 118.7(2) . . ?
C218 C217 H217 120.7 . . ?
C216 C217 H217 120.7 . . ?
C217 C218 C219 118.8(2) . . ?
C217 C218 H218 120.6 . . ?
C219 C218 H218 120.6 . . ?
N205 C219 C218 122.7(2) . . ?
N205 C219 C220 116.98(19) . . ?
C218 C219 C220 120.3(2) . . ?
O203 C220 N203 125.3(2) . . ?
O203 C220 C219 120.73(19) . . ?
N203 C220 C219 113.94(19) . . ?
C222 C221 C226 119.8(2) . . ?
C222 C221 N203 120.5(2) . . ?
C226 C221 N203 119.7(2) . . ?
C223 C222 C221 119.9(3) . . ?
C223 C222 H222 120.1 . . ?
C221 C222 H222 120.1 . . ?
C224 C223 C222 120.7(3) . . ?
C224 C223 H223 119.7 . . ?
C222 C223 H223 119.7 . . ?
C223 C224 C225 120.2(3) . . ?
C223 C224 H224 119.9 . . ?
C225 C224 H224 119.9 . . ?
C224 C225 C226 120.2(3) . . ?
C224 C225 H225 119.9 . . ?
C226 C225 H225 119.9 . . ?
C221 C226 C225 119.2(2) . . ?
C221 C226 N204 119.9(2) . . ?
C225 C226 N204 120.9(2) . . ?
O24A C27A N204 118.8(3) . . ?
O24A C27A C28A 121.4(5) . . ?
N204 C27A C28A 119.8(5) . . ?
C29A C28A C33A 118.6(10) . . ?
C29A C28A C27A 117.9(6) . . ?
C33A C28A C27A 123.4(11) . . ?
C30A C29A C28A 121.4(6) . . ?
C30A C29A H29A 119.3 . . ?
C28A C29A H29A 119.3 . . ?
C29A C30A C31A 119.6(7) . . ?
C29A C30A H30A 120.2 . . ?
C31A C30A H30A 120.2 . . ?
C30A C31A C32A 120.4(9) . . ?
C30A C31A C34A 116.4(9) . . ?
C32A C31A C34A 123.2(8) . . ?
C31A C32A C33A 119.9(6) . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A C28A 120.0(8) . . ?
C32A C33A H33A 120.0 . . ?
C28A C33A H33A 120.0 . . ?
N26A C34A C31A 178.3(9) . . ?
O24B C27B N204 139.5(6) . . ?
O24B C27B C28B 112.9(9) . . ?
N204 C27B C28B 107.5(8) . . ?
C29B C28B C33B 119.8(17) . . ?
C29B C28B C27B 113.0(13) . . ?
C33B C28B C27B 127.2(19) . . ?
C30B C29B C28B 119.7(15) . . ?
C30B C29B H29B 120.1 . . ?
C28B C29B H29B 120.1 . . ?
C31B C30B C29B 120(3) . . ?
C31B C30B H30B 119.8 . . ?
C29B C30B H30B 119.8 . . ?
C30B C31B C34B 119(2) . . ?
C30B C31B C32B 121(2) . . ?
C34B C31B C32B 120.2(15) . . ?
C33B C32B C31B 119.5(14) . . ?
C33B C32B H32B 120.2 . . ?
C31B C32B H32B 120.2 . . ?
C32B C33B C28B 119.1(17) . . ?
C32B C33B H33B 120.5 . . ?
C28B C33B H33B 120.5 . . ?
N26B C34B C31B 179(2) . . ?
C304 N301 C308 111.29(18) . . ?
C304 N301 C316 110.56(18) . . ?
C308 N301 C316 106.40(16) . . ?
C304 N301 C312 106.30(17) . . ?
C308 N301 C312 111.28(18) . . ?
C316 N301 C312 111.09(18) . . ?
C02A C01A H01A 109.5 . . ?
C02A C01A H01B 109.5 . . ?
H01A C01A H01B 109.5 . . ?
C02A C01A H01C 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
C01A C02A C303 112.0(3) . . ?
C01A C02A H02A 109.2 . . ?
C303 C02A H02A 109.2 . . ?
C01A C02A H02B 109.2 . . ?
C303 C02A H02B 109.2 . . ?
H02A C02A H02B 107.9 . . ?
C02B C01B H01D 109.5 . . ?
C02B C01B H01E 109.5 . . ?
H01D C01B H01E 109.5 . . ?
C02B C01B H01F 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?
C01B C02B C303 109(2) . . ?
C01B C02B H02X 109.9 . . ?
C303 C02B H02X 109.9 . . ?
C01B C02B H02Y 109.9 . . ?
C303 C02B H02Y 109.9 . . ?
H02X C02B H02Y 108.3 . . ?
C304 C303 C02A 107.6(3) . . ?
C304 C303 C02B 132.0(12) . . ?
C304 C303 H30F 110.2 . . ?
C02A C303 H30F 110.2 . . ?
C304 C303 H30G 110.2 . . ?
C02A C303 H30G 110.2 . . ?
H30F C303 H30G 108.5 . . ?
C303 C304 N301 116.84(19) . . ?
C303 C304 H30H 108.1 . . ?
N301 C304 H30H 108.1 . . ?
C303 C304 H30I 108.1 . . ?
N301 C304 H30I 108.1 . . ?
H30H C304 H30I 107.3 . . ?
C306 C305 H30J 109.5 . . ?
C306 C305 H30K 109.5 . . ?
H30J C305 H30K 109.5 . . ?
C306 C305 H30L 109.5 . . ?
H30J C305 H30L 109.5 . . ?
H30K C305 H30L 109.5 . . ?
C307 C306 C305 112.4(2) . . ?
C307 C306 H30M 109.1 . . ?
C305 C306 H30M 109.1 . . ?
C307 C306 H30N 109.1 . . ?
C305 C306 H30N 109.1 . . ?
H30M C306 H30N 107.8 . . ?
C308 C307 C306 109.9(2) . . ?
C308 C307 H30O 109.7 . . ?
C306 C307 H30O 109.7 . . ?
C308 C307 H30P 109.7 . . ?
C306 C307 H30P 109.7 . . ?
H30O C307 H30P 108.2 . . ?
C307 C308 N301 116.12(18) . . ?
C307 C308 H30Q 108.3 . . ?
N301 C308 H30Q 108.3 . . ?
C307 C308 H30R 108.3 . . ?
N301 C308 H30R 108.3 . . ?
H30Q C308 H30R 107.4 . . ?
C310 C309 H30S 109.5 . . ?
C310 C309 H30T 109.5 . . ?
H30S C309 H30T 109.5 . . ?
C310 C309 H30U 109.5 . . ?
H30S C309 H30U 109.5 . . ?
H30T C309 H30U 109.5 . . ?
C309 C310 C311 113.5(3) . . ?
C309 C310 H31A 108.9 . . ?
C311 C310 H31A 108.9 . . ?
C309 C310 H31B 108.9 . . ?
C311 C310 H31B 108.9 . . ?
H31A C310 H31B 107.7 . . ?
C312 C311 C310 111.0(2) . . ?
C312 C311 H31C 109.4 . . ?
C310 C311 H31C 109.4 . . ?
C312 C311 H31D 109.4 . . ?
C310 C311 H31D 109.4 . . ?
H31C C311 H31D 108.0 . . ?
C311 C312 N301 115.83(19) . . ?
C311 C312 H31E 108.3 . . ?
N301 C312 H31E 108.3 . . ?
C311 C312 H31F 108.3 . . ?
N301 C312 H31F 108.3 . . ?
H31E C312 H31F 107.4 . . ?
C314 C313 H31G 109.5 . . ?
C314 C313 H31H 109.5 . . ?
H31G C313 H31H 109.5 . . ?
C314 C313 H31I 109.5 . . ?
H31G C313 H31I 109.5 . . ?
H31H C313 H31I 109.5 . . ?
C313 C314 C315 111.6(2) . . ?
C313 C314 H31J 109.3 . . ?
C315 C314 H31J 109.3 . . ?
C313 C314 H31K 109.3 . . ?
C315 C314 H31K 109.3 . . ?
H31J C314 H31K 108.0 . . ?
C316 C315 C314 110.84(18) . . ?
C316 C315 H31L 109.5 . . ?
C314 C315 H31L 109.5 . . ?
C316 C315 H31M 109.5 . . ?
C314 C315 H31M 109.5 . . ?
H31L C315 H31M 108.1 . . ?
C315 C316 N301 115.46(17) . . ?
C315 C316 H31N 108.4 . . ?
N301 C316 H31N 108.4 . . ?
C315 C316 H31O 108.4 . . ?
N301 C316 H31O 108.4 . . ?
H31N C316 H31O 107.5 . . ?
C408 N401 C412 110.48(18) . . ?
C408 N401 C416 106.34(18) . . ?
C412 N401 C416 111.58(18) . . ?
C408 N401 C404 110.98(17) . . ?
C412 N401 C404 106.26(17) . . ?
C416 N401 C404 111.28(18) . . ?
C402 C401 H40A 109.5 . . ?
C402 C401 H40B 109.5 . . ?
H40A C401 H40B 109.5 . . ?
C402 C401 H40C 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?
C401 C402 C403 111.1(2) . . ?
C401 C402 H40D 109.4 . . ?
C403 C402 H40D 109.4 . . ?
C401 C402 H40E 109.4 . . ?
C403 C402 H40E 109.4 . . ?
H40D C402 H40E 108.0 . . ?
C404 C403 C402 110.22(19) . . ?
C404 C403 H40F 109.6 . . ?
C402 C403 H40F 109.6 . . ?
C404 C403 H40G 109.6 . . ?
C402 C403 H40G 109.6 . . ?
H40F C403 H40G 108.1 . . ?
C403 C404 N401 115.07(18) . . ?
C403 C404 H40H 108.5 . . ?
N401 C404 H40H 108.5 . . ?
C403 C404 H40I 108.5 . . ?
N401 C404 H40I 108.5 . . ?
H40H C404 H40I 107.5 . . ?
C406 C405 H40J 109.5 . . ?
C406 C405 H40K 109.5 . . ?
H40J C405 H40K 109.5 . . ?
C406 C405 H40L 109.5 . . ?
H40J C405 H40L 109.5 . . ?
H40K C405 H40L 109.5 . . ?
C405 C406 C407 113.5(3) . . ?
C405 C406 H40M 108.9 . . ?
C407 C406 H40M 108.9 . . ?
C405 C406 H40N 108.9 . . ?
C407 C406 H40N 108.9 . . ?
H40M C406 H40N 107.7 . . ?
C408 C407 C406 109.4(2) . . ?
C408 C407 H40O 109.8 . . ?
C406 C407 H40O 109.8 . . ?
C408 C407 H40P 109.8 . . ?
C406 C407 H40P 109.8 . . ?
H40O C407 H40P 108.2 . . ?
C407 C408 N401 117.1(2) . . ?
C407 C408 H40Q 108.0 . . ?
N401 C408 H40Q 108.0 . . ?
C407 C408 H40R 108.0 . . ?
N401 C408 H40R 108.0 . . ?
H40Q C408 H40R 107.3 . . ?
C410 C409 H40S 109.5 . . ?
C410 C409 H40T 109.5 . . ?
H40S C409 H40T 109.5 . . ?
C410 C409 H40U 109.5 . . ?
H40S C409 H40U 109.5 . . ?
H40T C409 H40U 109.5 . . ?
C411 C410 C409 110.9(3) . . ?
C411 C410 H41A 109.5 . . ?
C409 C410 H41A 109.5 . . ?
C411 C410 H41B 109.5 . . ?
C409 C410 H41B 109.5 . . ?
H41A C410 H41B 108.0 . . ?
C410 C411 C412 111.9(2) . . ?
C410 C411 H41C 109.2 . . ?
C412 C411 H41C 109.2 . . ?
C410 C411 H41D 109.2 . . ?
C412 C411 H41D 109.2 . . ?
H41C C411 H41D 107.9 . . ?
C411 C412 N401 115.6(2) . . ?
C411 C412 H41E 108.4 . . ?
N401 C412 H41E 108.4 . . ?
C411 C412 H41F 108.4 . . ?
N401 C412 H41F 108.4 . . ?
H41E C412 H41F 107.5 . . ?
C414 C413 H41G 109.5 . . ?
C414 C413 H41H 109.5 . . ?
H41G C413 H41H 109.5 . . ?
C414 C413 H41I 109.5 . . ?
H41G C413 H41I 109.5 . . ?
H41H C413 H41I 109.5 . . ?
C413 C414 C415 112.6(3) . . ?
C413 C414 H41J 109.1 . . ?
C415 C414 H41J 109.1 . . ?
C413 C414 H41K 109.1 . . ?
C415 C414 H41K 109.1 . . ?
H41J C414 H41K 107.8 . . ?
C416 C415 C414 110.7(2) . . ?
C416 C415 H41L 109.5 . . ?
C414 C415 H41L 109.5 . . ?
C416 C415 H41M 109.5 . . ?
C414 C415 H41M 109.5 . . ?
H41L C415 H41M 108.1 . . ?
C415 C416 N401 116.8(2) . . ?
C415 C416 H41N 108.1 . . ?
N401 C416 H41N 108.1 . . ?
C415 C416 H41O 108.1 . . ?
N401 C416 H41O 108.1 . . ?
H41N C416 H41O 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C106 C101 C102 C103 -2.1(5) . . . . ?
C101 C102 C103 C104 1.3(6) . . . . ?
C102 C103 C104 C105 0.3(6) . . . . ?
C103 C104 C105 C106 -1.1(5) . . . . ?
C104 C105 C106 C101 0.3(5) . . . . ?
C104 C105 C106 C107 -176.3(3) . . . . ?
C102 C101 C106 C105 1.2(4) . . . . ?
C102 C101 C106 C107 178.1(3) . . . . ?
C108 N101 C107 O101 -6.8(4) . . . . ?
C108 N101 C107 C106 170.8(2) . . . . ?
C105 C106 C107 O101 164.6(3) . . . . ?
C101 C106 C107 O101 -12.1(4) . . . . ?
C105 C106 C107 N101 -13.1(4) . . . . ?
C101 C106 C107 N101 170.3(2) . . . . ?
C107 N101 C108 C109 53.5(4) . . . . ?
C107 N101 C108 C113 -125.7(3) . . . . ?
C113 C108 C109 C110 1.0(4) . . . . ?
N101 C108 C109 C110 -178.2(3) . . . . ?
C108 C109 C110 C111 -0.2(5) . . . . ?
C109 C110 C111 C112 -1.4(5) . . . . ?
C110 C111 C112 C113 2.1(5) . . . . ?
C111 C112 C113 C108 -1.3(5) . . . . ?
C111 C112 C113 N102 177.0(3) . . . . ?
C109 C108 C113 C112 -0.3(4) . . . . ?
N101 C108 C113 C112 178.9(2) . . . . ?
C109 C108 C113 N102 -178.6(2) . . . . ?
N101 C108 C113 N102 0.6(4) . . . . ?
C114 N102 C113 C112 -49.6(4) . . . . ?
C114 N102 C113 C108 128.6(3) . . . . ?
C113 N102 C114 O102 8.4(4) . . . . ?
C113 N102 C114 C115 -168.1(2) . . . . ?
C119 N105 C115 C116 0.1(4) . . . . ?
C119 N105 C115 C114 176.2(2) . . . . ?
O102 C114 C115 N105 -172.8(2) . . . . ?
N102 C114 C115 N105 3.9(3) . . . . ?
O102 C114 C115 C116 3.5(4) . . . . ?
N102 C114 C115 C116 -179.8(3) . . . . ?
N105 C115 C116 C117 1.2(5) . . . . ?
C114 C115 C116 C117 -174.9(3) . . . . ?
C115 C116 C117 C118 -0.6(5) . . . . ?
C116 C117 C118 C119 -1.2(6) . . . . ?
C115 N105 C119 C118 -2.0(4) . . . . ?
C115 N105 C119 C120 177.1(2) . . . . ?
C117 C118 C119 N105 2.5(5) . . . . ?
C117 C118 C119 C120 -176.6(3) . . . . ?
C121 N103 C120 O103 5.7(5) . . . . ?
C121 N103 C120 C119 -171.9(3) . . . . ?
N105 C119 C120 O103 -179.0(3) . . . . ?
C118 C119 C120 O103 0.2(5) . . . . ?
N105 C119 C120 N103 -1.3(4) . . . . ?
C118 C119 C120 N103 177.9(3) . . . . ?
C120 N103 C121 C122 -41.6(4) . . . . ?
C120 N103 C121 C126 138.1(3) . . . . ?
C126 C121 C122 C123 -1.4(5) . . . . ?
N103 C121 C122 C123 178.4(3) . . . . ?
C121 C122 C123 C124 -0.6(6) . . . . ?
C122 C123 C124 C125 1.9(6) . . . . ?
C123 C124 C125 C126 -1.2(6) . . . . ?
C124 C125 C126 C121 -0.8(5) . . . . ?
C124 C125 C126 N104 176.1(3) . . . . ?
C122 C121 C126 C125 2.1(5) . . . . ?
N103 C121 C126 C125 -177.7(3) . . . . ?
C122 C121 C126 N104 -174.9(3) . . . . ?
N103 C121 C126 N104 5.4(4) . . . . ?
C127 N104 C126 C125 47.2(4) . . . . ?
C127 N104 C126 C121 -135.9(3) . . . . ?
C126 N104 C127 O104 3.3(4) . . . . ?
C126 N104 C127 C128 -179.3(2) . . . . ?
O104 C127 C128 C133 21.9(4) . . . . ?
N104 C127 C128 C133 -155.6(2) . . . . ?
O104 C127 C128 C129 -159.9(3) . . . . ?
N104 C127 C128 C129 22.7(4) . . . . ?
C133 C128 C129 C130 1.7(4) . . . . ?
C127 C128 C129 C130 -176.5(3) . . . . ?
C128 C129 C130 C131 0.5(4) . . . . ?
C129 C130 C131 C132 -1.8(4) . . . . ?
C129 C130 C131 C134 178.8(3) . . . . ?
C130 C131 C132 C133 1.0(4) . . . . ?
C134 C131 C132 C133 -179.6(3) . . . . ?
C131 C132 C133 C128 1.2(4) . . . . ?
C129 C128 C133 C132 -2.5(4) . . . . ?
C127 C128 C133 C132 175.8(2) . . . . ?
C206 C201 C202 C203 0.3(5) . . . . ?
C201 C202 C203 C204 -0.5(5) . . . . ?
C202 C203 C204 C205 0.0(5) . . . . ?
C203 C204 C205 C206 0.8(5) . . . . ?
C204 C205 C206 C201 -1.0(4) . . . . ?
C204 C205 C206 C207 177.0(2) . . . . ?
C202 C201 C206 C205 0.5(4) . . . . ?
C202 C201 C206 C207 -177.6(3) . . . . ?
C208 N201 C207 O201 0.1(4) . . . . ?
C208 N201 C207 C206 -176.8(2) . . . . ?
C205 C206 C207 O201 170.5(2) . . . . ?
C201 C206 C207 O201 -11.5(4) . . . . ?
C205 C206 C207 N201 -12.6(4) . . . . ?
C201 C206 C207 N201 165.4(2) . . . . ?
C207 N201 C208 C209 -41.4(4) . . . . ?
C207 N201 C208 C213 140.5(2) . . . . ?
C213 C208 C209 C210 -0.3(4) . . . . ?
N201 C208 C209 C210 -178.5(2) . . . . ?
C208 C209 C210 C211 1.8(4) . . . . ?
C209 C210 C211 C212 -1.5(5) . . . . ?
C210 C211 C212 C213 -0.3(4) . . . . ?
C211 C212 C213 C208 1.7(4) . . . . ?
C211 C212 C213 N202 -179.3(3) . . . . ?
C209 C208 C213 C212 -1.4(4) . . . . ?
N201 C208 C213 C212 176.8(2) . . . . ?
C209 C208 C213 N202 179.5(2) . . . . ?
N201 C208 C213 N202 -2.2(3) . . . . ?
C214 N202 C213 C212 41.2(4) . . . . ?
C214 N202 C213 C208 -139.8(2) . . . . ?
C213 N202 C214 O202 3.1(4) . . . . ?
C213 N202 C214 C215 -176.4(2) . . . . ?
C219 N205 C215 C216 -0.2(3) . . . . ?
C219 N205 C215 C214 177.8(2) . . . . ?
O202 C214 C215 N205 175.7(2) . . . . ?
N202 C214 C215 N205 -4.8(3) . . . . ?
O202 C214 C215 C216 -6.3(4) . . . . ?
N202 C214 C215 C216 173.2(2) . . . . ?
N205 C215 C216 C217 0.7(4) . . . . ?
C214 C215 C216 C217 -177.2(2) . . . . ?
C215 C216 C217 C218 -0.6(3) . . . . ?
C216 C217 C218 C219 0.1(3) . . . . ?
C215 N205 C219 C218 -0.4(3) . . . . ?
C215 N205 C219 C220 -177.76(19) . . . . ?
C217 C218 C219 N205 0.5(3) . . . . ?
C217 C218 C219 C220 177.7(2) . . . . ?
C221 N203 C220 O203 -2.3(3) . . . . ?
C221 N203 C220 C219 174.82(19) . . . . ?
N205 C219 C220 O203 177.68(19) . . . . ?
C218 C219 C220 O203 0.3(3) . . . . ?
N205 C219 C220 N203 0.4(3) . . . . ?
C218 C219 C220 N203 -177.0(2) . . . . ?
C220 N203 C221 C222 48.5(3) . . . . ?
C220 N203 C221 C226 -131.7(2) . . . . ?
C226 C221 C222 C223 2.2(4) . . . . ?
N203 C221 C222 C223 -178.0(2) . . . . ?
C221 C222 C223 C224 -1.4(4) . . . . ?
C222 C223 C224 C225 0.5(5) . . . . ?
C223 C224 C225 C226 -0.5(5) . . . . ?
C222 C221 C226 C225 -2.2(3) . . . . ?
N203 C221 C226 C225 178.0(2) . . . . ?
C222 C221 C226 N204 176.8(2) . . . . ?
N203 C221 C226 N204 -3.0(3) . . . . ?
C224 C225 C226 C221 1.4(4) . . . . ?
C224 C225 C226 N204 -177.6(2) . . . . ?
C27B N204 C226 C221 136.1(2) . . . . ?
C27A N204 C226 C221 136.1(2) . . . . ?
C27B N204 C226 C225 -44.9(3) . . . . ?
C27A N204 C226 C225 -44.9(3) . . . . ?
C226 N204 C27A O24A -3.6(4) . . . . ?
C226 N204 C27A C28A 178.2(6) . . . . ?
O24A C27A C28A C29A -0.6(11) . . . . ?
N204 C27A C28A C29A 177.6(6) . . . . ?
O24A C27A C28A C33A 178.0(7) . . . . ?
N204 C27A C28A C33A -3.8(12) . . . . ?
C33A C28A C29A C30A -0.1(12) . . . . ?
C27A C28A C29A C30A 178.6(6) . . . . ?
C28A C29A C30A C31A 0.7(10) . . . . ?
C29A C30A C31A C32A 0.0(12) . . . . ?
C29A C30A C31A C34A -179.0(5) . . . . ?
C30A C31A C32A C33A -1.2(11) . . . . ?
C34A C31A C32A C33A 177.7(6) . . . . ?
C31A C32A C33A C28A 1.7(10) . . . . ?
C29A C28A C33A C32A -1.1(12) . . . . ?
C27A C28A C33A C32A -179.7(7) . . . . ?
C226 N204 C27B O24B -7.6(12) . . . . ?
C226 N204 C27B C28B 176.2(9) . . . . ?
O24B C27B C28B C29B -2(2) . . . . ?
N204 C27B C28B C29B 175.8(14) . . . . ?
O24B C27B C28B C33B -180(2) . . . . ?
N204 C27B C28B C33B -2(2) . . . . ?
C33B C28B C29B C30B 0(3) . . . . ?
C27B C28B C29B C30B -178.3(19) . . . . ?
C28B C29B C30B C31B -4(4) . . . . ?
C29B C30B C31B C34B -175.8(16) . . . . ?
C29B C30B C31B C32B 7(4) . . . . ?
C30B C31B C32B C33B -5(3) . . . . ?
C34B C31B C32B C33B 177.5(18) . . . . ?
C31B C32B C33B C28B 1(3) . . . . ?
C29B C28B C33B C32B 2(3) . . . . ?
C27B C28B C33B C32B 180(2) . . . . ?
C01A C02A C303 C304 -162.7(3) . . . . ?
C01B C02B C303 C304 37(2) . . . . ?
C02A C303 C304 N301 -168.7(2) . . . . ?
C02B C303 C304 N301 175.5(15) . . . . ?
C308 N301 C304 C303 -54.2(3) . . . . ?
C316 N301 C304 C303 63.8(3) . . . . ?
C312 N301 C304 C303 -175.5(2) . . . . ?
C305 C306 C307 C308 -170.8(3) . . . . ?
C306 C307 C308 N301 -172.7(2) . . . . ?
C304 N301 C308 C307 -54.8(3) . . . . ?
C316 N301 C308 C307 -175.3(2) . . . . ?
C312 N301 C308 C307 63.6(3) . . . . ?
C309 C310 C311 C312 -74.4(4) . . . . ?
C310 C311 C312 N301 -179.9(2) . . . . ?
C304 N301 C312 C311 -178.8(2) . . . . ?
C308 N301 C312 C311 59.9(3) . . . . ?
C316 N301 C312 C311 -58.4(3) . . . . ?
C313 C314 C315 C316 -178.1(2) . . . . ?
C314 C315 C316 N301 168.9(2) . . . . ?
C304 N301 C316 C315 56.6(3) . . . . ?
C308 N301 C316 C315 177.5(2) . . . . ?
C312 N301 C316 C315 -61.2(3) . . . . ?
C401 C402 C403 C404 171.4(2) . . . . ?
C402 C403 C404 N401 172.6(2) . . . . ?
C408 N401 C404 C403 51.4(3) . . . . ?
C412 N401 C404 C403 171.5(2) . . . . ?
C416 N401 C404 C403 -66.8(3) . . . . ?
C405 C406 C407 C408 -165.1(2) . . . . ?
C406 C407 C408 N401 -162.1(2) . . . . ?
C412 N401 C408 C407 -54.5(3) . . . . ?
C416 N401 C408 C407 -175.74(19) . . . . ?
C404 N401 C408 C407 63.1(2) . . . . ?
C409 C410 C411 C412 -175.3(3) . . . . ?
C410 C411 C412 N401 -179.9(2) . . . . ?
C408 N401 C412 C411 -60.3(3) . . . . ?
C416 N401 C412 C411 57.8(3) . . . . ?
C404 N401 C412 C411 179.2(2) . . . . ?
C413 C414 C415 C416 -175.8(2) . . . . ?
C414 C415 C416 N401 -170.1(2) . . . . ?
C408 N401 C416 C415 -177.5(2) . . . . ?
C412 N401 C416 C415 62.0(3) . . . . ?
C404 N401 C416 C415 -56.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N101 H11N F100 0.90(3) 1.80(3) 2.667(3) 163(3) .
N102 H12N F100 0.911(18) 1.86(2) 2.742(3) 162(3) .
N102 H12N N105 0.911(18) 2.29(3) 2.686(4) 106(2) .
N103 H13N F100 0.87(3) 1.93(4) 2.734(3) 152(3) .
N103 H13N N105 0.87(3) 2.20(3) 2.681(4) 115(3) .
N104 H14N F100 0.92(3) 1.73(3) 2.617(3) 162(3) .
N201 H21N F200 0.92(3) 1.77(3) 2.639(2) 158(2) .
N202 H22N F200 0.88(3) 1.87(3) 2.693(2) 155(3) .
N202 H22N N205 0.88(3) 2.22(3) 2.664(3) 111(2) .
N203 H23N F200 0.84(3) 1.93(3) 2.725(2) 157(3) .
N203 H23N N205 0.84(3) 2.25(3) 2.654(3) 110(2) .
N204 H24N F200 0.86(3) 1.79(3) 2.619(2) 161(3) .

_refine_diff_density_max         0.551
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.045

_shelxl_version_number           2014/7

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: deuterated chloroform'
####################################################################### 
# 
# 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_1-TBAF
_database_code_depnum_ccdc_archive 'CCDC 1552169'
_audit_update_record             
;
2017-08-04 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            
'N2,N6-bis(2-benzamidophenyl)pyridine-2,6-dicarboxamide tetra-butyl ammonium fluoride complex'
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H25 N5 O4, C16 H36 N, F'
_chemical_formula_sum            'C49 H61 F N6 O4'
_chemical_formula_weight         817.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.16653(6)
_cell_length_b                   16.03601(10)
_cell_length_c                   24.54325(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4394.88(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23030
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      76.5980
_cell_measurement_theta_min      4.3190

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 4 0 0.0301
5 7 6 0.1004
0 0 16 0.0970
-1 -10 -3 0.0456
7 -2 -4 0.0607
2 7 -11 0.0948
5 -6 4 0.0312
4 4 -12 0.0714
-5 -5 10 0.0891
-4 9 5 0.0656

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    0.655
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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_special_details   ?
_diffrn_ambient_temperature      123.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  33.00   1.00    7.50    --  -41.65  37.00-180.00   90
  2  ω     30.00  95.00   1.00    7.50    --   41.65-125.00 150.00   65
  3  ω     31.00  86.00   1.00    7.50    --   41.65-125.00  30.00   55
  4  ω     27.00  59.00   1.00    7.50    --   41.65-125.00 -30.00   32
  5  ω    130.00 156.00   1.00   35.00    --  112.00  77.00 -30.00   26
  6  ω     89.00 119.00   1.00   35.00    --  112.00  61.00 120.00   30
  7  ω     99.00 128.00   1.00   35.00    --  112.00 -77.00-180.00   29
  8  ω     54.00 127.00   1.00   35.00    --  112.00 -45.00-180.00   73
  9  ω     43.00  82.00   1.00   35.00    --  112.00 -77.00-180.00   39
 10  ω     79.00 107.00   1.00   35.00    --  112.00  77.00 -30.00   28
 11  ω     79.00 110.00   1.00   35.00    --  112.00-111.00  30.00   31
 12  ω     55.00  96.00   1.00   35.00    --  112.00 -61.00 -90.00   41
 13  ω    108.00 137.00   1.00   35.00    --  112.00 -61.00 -90.00   29
 14  ω    112.00 170.00   1.00   35.00    --  112.00  45.00 -90.00   58
 15  ω     41.00  67.00   1.00   35.00    --  112.00 -30.00-180.00   26
 16  ω    133.00 160.00   1.00   35.00    --  112.00  45.00-120.00   27
 17  ω     95.00 128.00   1.00   35.00    --  112.00  45.00-120.00   33
 18  ω     86.00 112.00   1.00   35.00    --  112.00 -30.00-180.00   26
 19  ω     43.00  80.00   1.00   35.00    --  112.00 -32.00 -30.44   37
 20  ω     82.00 130.00   1.00   35.00    --  112.00 -32.00 -30.44   48
 21  ω    104.00 142.00   1.00   35.00    --  112.00 111.00 -30.00   38
 22  ω     39.00  65.00   1.00   35.00    --  112.00-111.00  30.00   26
 23  ω    136.00 168.00   1.00   35.00    --  112.00  61.00 120.00   32
 24  ω     60.00 134.00   1.00   35.00    --  112.00 -45.00   0.00   74
 25  ω     59.00 178.00   1.00   35.00    --  112.00  15.00-150.00  119
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_reflns_number            30278
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.602
_diffrn_reflns_theta_max         76.804
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9228
_reflns_number_gt                9005
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.999

_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+0.7610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3952 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9228
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_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
O1 O 0.91584(13) 0.44935(10) 0.24458(5) 0.0356(3) Uani 1 1 d . . . . .
O2 O 1.36282(12) 0.42998(8) 0.14377(5) 0.0288(3) Uani 1 1 d . . . . .
O3 O 1.09057(12) 0.68592(8) -0.05251(5) 0.0267(3) Uani 1 1 d . . . . .
O4 O 0.95524(12) 0.36652(9) -0.14315(5) 0.0306(3) Uani 1 1 d . . . . .
N1 N 0.94520(13) 0.40931(9) 0.15685(6) 0.0234(3) Uani 1 1 d . . . . .
N2 N 1.17391(13) 0.40921(9) 0.10978(6) 0.0237(3) Uani 1 1 d . . . . .
N3 N 1.19594(13) 0.53978(9) 0.04491(6) 0.0210(3) Uani 1 1 d . . . . .
N4 N 1.00557(13) 0.56678(9) -0.01764(6) 0.0222(3) Uani 1 1 d . . . . .
N5 N 0.92880(13) 0.41285(9) -0.05647(6) 0.0226(3) Uani 1 1 d . . . . .
C1 C 0.80704(16) 0.52271(11) 0.17633(8) 0.0259(3) Uani 1 1 d . . . . .
C2 C 0.73350(17) 0.55877(13) 0.21591(8) 0.0334(4) Uani 1 1 d . . . . .
H2A H 0.7396 0.5415 0.2520 0.040 Uiso 1 1 calc R U . . .
C3 C 0.65141(19) 0.62019(15) 0.20183(10) 0.0397(5) Uani 1 1 d . . . . .
H3 H 0.6024 0.6436 0.2284 0.048 Uiso 1 1 calc R U . . .
C4 C 0.64256(18) 0.64674(13) 0.14791(10) 0.0368(5) Uani 1 1 d . . . . .
H4A H 0.5889 0.6887 0.1385 0.044 Uiso 1 1 calc R U . . .
C5 C 0.71406(17) 0.61029(13) 0.10847(9) 0.0339(4) Uani 1 1 d . . . . .
H5A H 0.7072 0.6273 0.0724 0.041 Uiso 1 1 calc R U . . .
C6 C 0.79612(17) 0.54837(12) 0.12222(8) 0.0290(4) Uani 1 1 d . . . . .
H6 H 0.8436 0.5242 0.0954 0.035 Uiso 1 1 calc R U . . .
C7 C 0.89458(16) 0.45750(11) 0.19562(7) 0.0254(3) Uani 1 1 d . . . . .
C8 C 1.02703(16) 0.34395(10) 0.16917(7) 0.0223(3) Uani 1 1 d . . . . .
C9 C 0.99474(17) 0.27935(11) 0.20406(7) 0.0263(3) Uani 1 1 d . . . . .
H9 H 0.9194 0.2794 0.2202 0.032 Uiso 1 1 calc R U . . .
C10 C 1.07386(18) 0.21493(11) 0.21491(7) 0.0281(4) Uani 1 1 d . . . . .
H10 H 1.0520 0.1724 0.2387 0.034 Uiso 1 1 calc R U . . .
C11 C 1.18592(18) 0.21387(11) 0.19032(7) 0.0280(4) Uani 1 1 d . . . . .
H11 H 1.2388 0.1704 0.1974 0.034 Uiso 1 1 calc R U . . .
C12 C 1.21893(16) 0.27757(11) 0.15529(7) 0.0259(3) Uani 1 1 d . . . . .
H12 H 1.2937 0.2765 0.1386 0.031 Uiso 1 1 calc R U . . .
C13 C 1.14060(16) 0.34328(10) 0.14494(7) 0.0220(3) Uani 1 1 d . . . . .
C14 C 1.28136(16) 0.44769(11) 0.11251(7) 0.0231(3) Uani 1 1 d . . . . .
C15 C 1.29278(15) 0.52049(10) 0.07398(7) 0.0213(3) Uani 1 1 d . . . . .
C16 C 1.39929(16) 0.56551(11) 0.07154(7) 0.0246(3) Uani 1 1 d . . . . .
H16 H 1.4663 0.5487 0.0911 0.030 Uiso 1 1 calc R U . . .
C17 C 1.40246(17) 0.63624(12) 0.03900(7) 0.0270(3) Uani 1 1 d . . . . .
H17 H 1.4715 0.6685 0.0369 0.032 Uiso 1 1 calc R U . . .
C18 C 1.30063(17) 0.65822(11) 0.00956(7) 0.0254(3) Uani 1 1 d . . . . .
H18 H 1.2997 0.7061 -0.0119 0.031 Uiso 1 1 calc R U . . .
C19 C 1.20059(16) 0.60710(10) 0.01290(6) 0.0212(3) Uani 1 1 d . . . . .
C20 C 1.09227(15) 0.62492(10) -0.02198(7) 0.0216(3) Uani 1 1 d . . . . .
C21 C 0.90197(15) 0.56348(11) -0.05080(7) 0.0218(3) Uani 1 1 d . . . . .
C22 C 0.83815(17) 0.63517(12) -0.06444(8) 0.0284(4) Uani 1 1 d . . . . .
H22 H 0.8617 0.6866 -0.0505 0.034 Uiso 1 1 calc R U . . .
C23 C 0.73967(17) 0.63009(13) -0.09871(9) 0.0331(4) Uani 1 1 d . . . . .
H23 H 0.6978 0.6782 -0.1078 0.040 Uiso 1 1 calc R U . . .
C24 C 0.70325(17) 0.55379(13) -0.11946(8) 0.0329(4) Uani 1 1 d . . . . .
H24 H 0.6385 0.5509 -0.1432 0.040 Uiso 1 1 calc R U . . .
C25 C 0.76380(16) 0.48161(12) -0.10468(8) 0.0281(4) Uani 1 1 d . . . . .
H25 H 0.7374 0.4302 -0.1174 0.034 Uiso 1 1 calc R U . . .
C26 C 0.86403(15) 0.48581(11) -0.07085(7) 0.0223(3) Uani 1 1 d . . . . .
C27 C 0.97309(15) 0.35913(11) -0.09381(7) 0.0229(3) Uani 1 1 d . . . . .
C28 C 1.04787(15) 0.28859(11) -0.07195(7) 0.0254(3) Uani 1 1 d . . . . .
C29 C 1.06353(19) 0.21885(14) -0.10516(9) 0.0357(4) Uani 1 1 d . . . . .
H29 H 1.0259 0.2165 -0.1389 0.043 Uiso 1 1 calc R U . . .
C30 C 1.1347(2) 0.15302(15) -0.08817(10) 0.0441(5) Uani 1 1 d . . . . .
H30 H 1.1428 0.1062 -0.1102 0.053 Uiso 1 1 calc R U . . .
C31 C 1.1935(2) 0.15649(15) -0.03889(10) 0.0435(5) Uani 1 1 d . . . . .
H31 H 1.2440 0.1133 -0.0283 0.052 Uiso 1 1 calc R U . . .
C32 C 1.1770(2) 0.22454(15) -0.00530(10) 0.0439(5) Uani 1 1 d . . . . .
H32 H 1.2151 0.2264 0.0284 0.053 Uiso 1 1 calc R U . . .
C33 C 1.1039(2) 0.29037(14) -0.02133(9) 0.0365(4) Uani 1 1 d . . . . .
H33 H 1.0924 0.3356 0.0018 0.044 Uiso 1 1 calc R U . . .
N6 N 1.25252(13) 0.52762(9) -0.17968(6) 0.0229(3) Uani 1 1 d . . . . .
C34 C 1.12520(15) 0.55915(12) -0.17208(7) 0.0265(3) Uani 1 1 d . . . . .
H34A H 1.0751 0.5121 -0.1622 0.032 Uiso 1 1 calc R U . . .
H34B H 1.1247 0.5975 -0.1415 0.032 Uiso 1 1 calc R U . . .
C35 C 1.06843(19) 0.60243(15) -0.22018(8) 0.0366(4) Uani 1 1 d . . . . .
H35A H 1.0659 0.5648 -0.2511 0.044 Uiso 1 1 calc R U . . .
H35B H 1.1157 0.6508 -0.2303 0.044 Uiso 1 1 calc R U . . .
C36 C 0.94191(19) 0.62944(15) -0.20516(9) 0.0376(4) Uani 1 1 d . . . . .
H36A H 0.8989 0.5821 -0.1903 0.045 Uiso 1 1 calc R U . . .
H36B H 0.9460 0.6720 -0.1771 0.045 Uiso 1 1 calc R U . . .
C37 C 0.8738(2) 0.66332(16) -0.25363(10) 0.0451(5) Uani 1 1 d . . . . .
H37A H 0.8724 0.6222 -0.2821 0.068 Uiso 1 1 calc R U . . .
H37B H 0.9124 0.7129 -0.2667 0.068 Uiso 1 1 calc R U . . .
H37C H 0.7932 0.6763 -0.2429 0.068 Uiso 1 1 calc R U . . .
H4 H 1.016(3) 0.525(2) 0.0065(13) 0.054 Uiso 1 1 d . U . . .
H1 H 0.938(3) 0.421(2) 0.1232(13) 0.054 Uiso 1 1 d . U . . .
H5 H 0.948(3) 0.407(2) -0.0208(14) 0.054 Uiso 1 1 d . U . . .
H2 H 1.118(3) 0.431(2) 0.0892(13) 0.054 Uiso 1 1 d . U . . .
C38 C 1.26403(16) 0.48047(11) -0.23301(7) 0.0242(3) Uani 1 1 d . . . . .
H38A H 1.3476 0.4661 -0.2385 0.029 Uiso 1 1 calc R U . . .
H38B H 1.2404 0.5172 -0.2625 0.029 Uiso 1 1 calc R U . . .
C39 C 1.18955(17) 0.40090(12) -0.23642(7) 0.0280(4) Uani 1 1 d . . . . .
H39A H 1.1108 0.4108 -0.2211 0.034 Uiso 1 1 calc R U . . .
H39B H 1.2278 0.3572 -0.2154 0.034 Uiso 1 1 calc R U . . .
C40 C 1.17706(16) 0.37299(12) -0.29574(7) 0.0266(3) Uani 1 1 d . . . . .
H40A H 1.1263 0.3239 -0.2971 0.032 Uiso 1 1 calc R U . . .
H40B H 1.1375 0.4168 -0.3162 0.032 Uiso 1 1 calc R U . . .
C41 C 1.29580(19) 0.35290(13) -0.32300(8) 0.0325(4) Uani 1 1 d . . . . .
H41A H 1.2812 0.3293 -0.3583 0.049 Uiso 1 1 calc R U . . .
H41B H 1.3393 0.3137 -0.3011 0.049 Uiso 1 1 calc R U . . .
H41C H 1.3419 0.4031 -0.3268 0.049 Uiso 1 1 calc R U . . .
C42 C 1.27792(17) 0.47049(12) -0.13163(7) 0.0269(4) Uani 1 1 d . . . . .
H42A H 1.2184 0.4265 -0.1313 0.032 Uiso 1 1 calc R U . . .
H42B H 1.2684 0.5023 -0.0983 0.032 Uiso 1 1 calc R U . . .
C43 C 1.40161(19) 0.43072(13) -0.13146(8) 0.0342(4) Uani 1 1 d . . . . .
H43A H 1.4615 0.4735 -0.1254 0.041 Uiso 1 1 calc R U . . .
H43B H 1.4169 0.4057 -0.1668 0.041 Uiso 1 1 calc R U . . .
C44 C 1.4127(2) 0.36364(14) -0.08707(9) 0.0396(5) Uani 1 1 d . . . . .
H44A H 1.3506 0.3222 -0.0925 0.047 Uiso 1 1 calc R U . . .
H44B H 1.4895 0.3359 -0.0909 0.047 Uiso 1 1 calc R U . . .
C45 C 1.4025(3) 0.39805(18) -0.02970(10) 0.0532(6) Uani 1 1 d . . . . .
H45A H 1.3237 0.4205 -0.0243 0.080 Uiso 1 1 calc R U . . .
H45B H 1.4609 0.4413 -0.0246 0.080 Uiso 1 1 calc R U . . .
H45C H 1.4165 0.3541 -0.0039 0.080 Uiso 1 1 calc R U . . .
C46 C 1.34098(16) 0.59973(11) -0.18270(7) 0.0255(3) Uani 1 1 d . . . . .
H46A H 1.4182 0.5778 -0.1937 0.031 Uiso 1 1 calc R U . . .
H46B H 1.3146 0.6377 -0.2110 0.031 Uiso 1 1 calc R U . . .
C47 C 1.35777(16) 0.64920(11) -0.13036(7) 0.0254(3) Uani 1 1 d . . . . .
H47A H 1.3937 0.6140 -0.1027 0.030 Uiso 1 1 calc R U . . .
H47B H 1.2806 0.6681 -0.1170 0.030 Uiso 1 1 calc R U . . .
C48 C 1.43879(16) 0.72440(12) -0.14137(7) 0.0264(3) Uani 1 1 d . . . . .
H48A H 1.5108 0.7056 -0.1597 0.032 Uiso 1 1 calc R U . . .
H48B H 1.3976 0.7628 -0.1655 0.032 Uiso 1 1 calc R U . . .
C49 C 1.47374(17) 0.77024(12) -0.08926(8) 0.0291(4) Uani 1 1 d . . . . .
H49A H 1.5227 0.8175 -0.0982 0.044 Uiso 1 1 calc R U . . .
H49B H 1.5177 0.7332 -0.0659 0.044 Uiso 1 1 calc R U . . .
H49C H 1.4028 0.7889 -0.0708 0.044 Uiso 1 1 calc R U . . .
F1 F 0.97063(9) 0.43462(6) 0.04947(4) 0.0248(2) 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
O1 C7 1.232(2) . ?
O2 C14 1.223(2) . ?
O3 C20 1.232(2) . ?
O4 C27 1.233(2) . ?
N1 C7 1.350(2) . ?
N1 C8 1.423(2) . ?
N2 C14 1.351(2) . ?
N2 C13 1.415(2) . ?
N3 C15 1.332(2) . ?
N3 C19 1.336(2) . ?
N4 C20 1.348(2) . ?
N4 C21 1.416(2) . ?
N5 C27 1.352(2) . ?
N5 C26 1.420(2) . ?
C1 C6 1.396(3) . ?
C1 C2 1.397(3) . ?
C1 C7 1.508(2) . ?
C2 C3 1.389(3) . ?
C3 C4 1.394(3) . ?
C4 C5 1.384(3) . ?
C5 C6 1.393(3) . ?
C8 C9 1.392(2) . ?
C8 C13 1.401(2) . ?
C9 C10 1.385(3) . ?
C10 C11 1.389(3) . ?
C11 C12 1.385(3) . ?
C12 C13 1.393(2) . ?
C14 C15 1.508(2) . ?
C15 C16 1.393(2) . ?
C16 C17 1.387(3) . ?
C17 C18 1.393(3) . ?
C18 C19 1.388(2) . ?
C19 C20 1.509(2) . ?
C21 C22 1.393(2) . ?
C21 C26 1.405(2) . ?
C22 C23 1.387(3) . ?
C23 C24 1.386(3) . ?
C24 C25 1.389(3) . ?
C25 C26 1.395(2) . ?
C27 C28 1.505(2) . ?
C28 C33 1.391(3) . ?
C28 C29 1.395(3) . ?
C29 C30 1.386(3) . ?
C30 C31 1.378(3) . ?
C31 C32 1.380(3) . ?
C32 C33 1.391(3) . ?
N6 C38 1.517(2) . ?
N6 C42 1.520(2) . ?
N6 C34 1.520(2) . ?
N6 C46 1.523(2) . ?
C34 C35 1.509(3) . ?
C35 C36 1.523(3) . ?
C36 C37 1.513(3) . ?
C38 C39 1.525(2) . ?
C39 C40 1.529(2) . ?
C40 C41 1.520(3) . ?
C42 C43 1.521(3) . ?
C43 C44 1.536(3) . ?
C44 C45 1.517(3) . ?
C46 C47 1.521(2) . ?
C47 C48 1.532(2) . ?
C48 C49 1.526(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C8 122.74(15) . . ?
C14 N2 C13 123.00(15) . . ?
C15 N3 C19 118.10(15) . . ?
C20 N4 C21 124.55(15) . . ?
C27 N5 C26 122.89(15) . . ?
C6 C1 C2 119.21(18) . . ?
C6 C1 C7 124.06(17) . . ?
C2 C1 C7 116.73(17) . . ?
C3 C2 C1 120.6(2) . . ?
C2 C3 C4 120.0(2) . . ?
C5 C4 C3 119.61(19) . . ?
C4 C5 C6 120.7(2) . . ?
C5 C6 C1 119.88(19) . . ?
O1 C7 N1 123.11(17) . . ?
O1 C7 C1 120.33(17) . . ?
N1 C7 C1 116.55(15) . . ?
C9 C8 C13 119.34(16) . . ?
C9 C8 N1 120.84(16) . . ?
C13 C8 N1 119.80(15) . . ?
C10 C9 C8 120.54(17) . . ?
C9 C10 C11 120.01(16) . . ?
C12 C11 C10 120.02(17) . . ?
C11 C12 C13 120.26(17) . . ?
C12 C13 C8 119.80(16) . . ?
C12 C13 N2 120.77(16) . . ?
C8 C13 N2 119.42(15) . . ?
O2 C14 N2 125.83(16) . . ?
O2 C14 C15 120.68(16) . . ?
N2 C14 C15 113.43(15) . . ?
N3 C15 C16 123.36(16) . . ?
N3 C15 C14 116.56(15) . . ?
C16 C15 C14 120.04(15) . . ?
C17 C16 C15 118.06(17) . . ?
C16 C17 C18 118.99(16) . . ?
C19 C18 C17 118.49(16) . . ?
N3 C19 C18 122.90(16) . . ?
N3 C19 C20 117.09(15) . . ?
C18 C19 C20 119.98(15) . . ?
O3 C20 N4 125.87(16) . . ?
O3 C20 C19 120.50(15) . . ?
N4 C20 C19 113.56(14) . . ?
C22 C21 C26 119.55(16) . . ?
C22 C21 N4 121.69(16) . . ?
C26 C21 N4 118.75(15) . . ?
C23 C22 C21 120.18(18) . . ?
C24 C23 C22 120.48(18) . . ?
C23 C24 C25 119.79(17) . . ?
C24 C25 C26 120.39(17) . . ?
C25 C26 C21 119.55(16) . . ?
C25 C26 N5 121.12(16) . . ?
C21 C26 N5 119.33(15) . . ?
O4 C27 N5 123.06(16) . . ?
O4 C27 C28 120.81(16) . . ?
N5 C27 C28 116.13(15) . . ?
C33 C28 C29 118.81(18) . . ?
C33 C28 C27 123.53(17) . . ?
C29 C28 C27 117.64(17) . . ?
C30 C29 C28 120.5(2) . . ?
C31 C30 C29 120.5(2) . . ?
C30 C31 C32 119.5(2) . . ?
C31 C32 C33 120.6(2) . . ?
C28 C33 C32 120.05(19) . . ?
C38 N6 C42 110.68(13) . . ?
C38 N6 C34 110.54(13) . . ?
C42 N6 C34 106.24(13) . . ?
C38 N6 C46 106.36(13) . . ?
C42 N6 C46 111.99(13) . . ?
C34 N6 C46 111.11(14) . . ?
C35 C34 N6 116.72(15) . . ?
C34 C35 C36 109.34(16) . . ?
C37 C36 C35 112.24(19) . . ?
N6 C38 C39 114.72(14) . . ?
C38 C39 C40 110.29(15) . . ?
C41 C40 C39 113.68(16) . . ?
N6 C42 C43 115.09(15) . . ?
C42 C43 C44 111.65(17) . . ?
C45 C44 C43 113.43(19) . . ?
C47 C46 N6 115.78(13) . . ?
C46 C47 C48 109.54(14) . . ?
C49 C48 C47 112.49(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.8(3) . . . . ?
C7 C1 C2 C3 179.12(18) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C7 C1 C6 C5 -178.78(17) . . . . ?
C8 N1 C7 O1 0.7(3) . . . . ?
C8 N1 C7 C1 -178.39(15) . . . . ?
C6 C1 C7 O1 165.90(19) . . . . ?
C2 C1 C7 O1 -14.0(3) . . . . ?
C6 C1 C7 N1 -15.0(3) . . . . ?
C2 C1 C7 N1 165.09(17) . . . . ?
C7 N1 C8 C9 57.0(2) . . . . ?
C7 N1 C8 C13 -124.55(18) . . . . ?
C13 C8 C9 C10 0.1(3) . . . . ?
N1 C8 C9 C10 178.53(15) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C8 -1.4(3) . . . . ?
C11 C12 C13 N2 179.20(16) . . . . ?
C9 C8 C13 C12 1.0(2) . . . . ?
N1 C8 C13 C12 -177.43(16) . . . . ?
C9 C8 C13 N2 -179.54(16) . . . . ?
N1 C8 C13 N2 2.0(2) . . . . ?
C14 N2 C13 C12 -46.1(2) . . . . ?
C14 N2 C13 C8 134.50(17) . . . . ?
C13 N2 C14 O2 1.9(3) . . . . ?
C13 N2 C14 C15 -175.39(15) . . . . ?
C19 N3 C15 C16 -1.8(2) . . . . ?
C19 N3 C15 C14 175.90(14) . . . . ?
O2 C14 C15 N3 -174.20(16) . . . . ?
N2 C14 C15 N3 3.3(2) . . . . ?
O2 C14 C15 C16 3.6(2) . . . . ?
N2 C14 C15 C16 -178.96(15) . . . . ?
N3 C15 C16 C17 3.0(3) . . . . ?
C14 C15 C16 C17 -174.58(15) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C16 C17 C18 C19 -1.6(3) . . . . ?
C15 N3 C19 C18 -1.3(2) . . . . ?
C15 N3 C19 C20 176.67(14) . . . . ?
C17 C18 C19 N3 3.0(3) . . . . ?
C17 C18 C19 C20 -174.93(15) . . . . ?
C21 N4 C20 O3 5.0(3) . . . . ?
C21 N4 C20 C19 -171.93(14) . . . . ?
N3 C19 C20 O3 -179.91(15) . . . . ?
C18 C19 C20 O3 -1.9(2) . . . . ?
N3 C19 C20 N4 -2.8(2) . . . . ?
C18 C19 C20 N4 175.20(15) . . . . ?
C20 N4 C21 C22 -42.1(2) . . . . ?
C20 N4 C21 C26 137.13(17) . . . . ?
C26 C21 C22 C23 -1.6(3) . . . . ?
N4 C21 C22 C23 177.54(17) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C23 C24 C25 1.7(3) . . . . ?
C23 C24 C25 C26 -2.6(3) . . . . ?
C24 C25 C26 C21 1.4(3) . . . . ?
C24 C25 C26 N5 -178.37(18) . . . . ?
C22 C21 C26 C25 0.8(3) . . . . ?
N4 C21 C26 C25 -178.45(16) . . . . ?
C22 C21 C26 N5 -179.49(16) . . . . ?
N4 C21 C26 N5 1.3(2) . . . . ?
C27 N5 C26 C25 54.1(2) . . . . ?
C27 N5 C26 C21 -125.62(18) . . . . ?
C26 N5 C27 O4 -4.2(3) . . . . ?
C26 N5 C27 C28 175.31(15) . . . . ?
O4 C27 C28 C33 158.23(19) . . . . ?
N5 C27 C28 C33 -21.3(3) . . . . ?
O4 C27 C28 C29 -20.2(3) . . . . ?
N5 C27 C28 C29 160.31(17) . . . . ?
C33 C28 C29 C30 -0.7(3) . . . . ?
C27 C28 C29 C30 177.8(2) . . . . ?
C28 C29 C30 C31 -1.7(4) . . . . ?
C29 C30 C31 C32 2.8(4) . . . . ?
C30 C31 C32 C33 -1.5(4) . . . . ?
C29 C28 C33 C32 2.0(3) . . . . ?
C27 C28 C33 C32 -176.4(2) . . . . ?
C31 C32 C33 C28 -0.9(4) . . . . ?
C38 N6 C34 C35 -47.2(2) . . . . ?
C42 N6 C34 C35 -167.37(16) . . . . ?
C46 N6 C34 C35 70.60(19) . . . . ?
N6 C34 C35 C36 179.96(16) . . . . ?
C34 C35 C36 C37 -172.60(19) . . . . ?
C42 N6 C38 C39 53.33(19) . . . . ?
C34 N6 C38 C39 -64.09(19) . . . . ?
C46 N6 C38 C39 175.19(15) . . . . ?
N6 C38 C39 C40 162.91(15) . . . . ?
C38 C39 C40 C41 61.2(2) . . . . ?
C38 N6 C42 C43 59.24(19) . . . . ?
C34 N6 C42 C43 179.27(16) . . . . ?
C46 N6 C42 C43 -59.3(2) . . . . ?
N6 C42 C43 C44 -170.84(16) . . . . ?
C42 C43 C44 C45 -64.7(3) . . . . ?
C38 N6 C46 C47 -171.92(15) . . . . ?
C42 N6 C46 C47 -50.9(2) . . . . ?
C34 N6 C46 C47 67.73(19) . . . . ?
N6 C46 C47 C48 -174.22(14) . . . . ?
C46 C47 C48 C49 -172.10(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 F1 0.90(3) 1.86(3) 2.7122(18) 156(3) .
N1 H1 F1 0.85(3) 1.86(3) 2.6815(18) 162(3) .
N5 H5 F1 0.91(3) 1.80(3) 2.6647(18) 160(3) .
N2 H2 F1 0.88(3) 1.92(3) 2.7403(18) 156(3) .
C46 H46A O1 0.97 2.43 3.344(2) 156.3 2_764

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.036

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_4-TBAF
_database_code_depnum_ccdc_archive 'CCDC 1552172'
_audit_update_record             
;
2017-08-04 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            
'N2-(2-aminophenyl)-N6-(2-benzamidophenyl)pyridine-2,6-dicarboxamide tetra-butyl ammonium fluoride complex'
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H21 N5 O3, C16 H36 N, F'
_chemical_formula_sum            'C42 H57 F N6 O3'
_chemical_formula_weight         712.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.7472(9)
_cell_length_b                   11.8235(6)
_cell_length_c                   16.8496(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.177(4)
_cell_angle_gamma                90
_cell_volume                     3931.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4854
_cell_measurement_theta_min      3.7340
_cell_measurement_theta_max      75.6750

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.101
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -1 -10 0.0556
-5 1 10 0.0534
6 -6 4 0.0730
-6 6 -4 0.0673
-7 -6 -2 0.0410
1 -7 -4 0.0618
-12 -3 0 0.0394
-6 1 -9 0.0542
1 -3 -10 0.0466
3 1 11 0.0726
-8 5 4 0.0623
-9 4 -4 0.0615
8 -5 -4 0.0738
12 2 -1 0.0550
5 7 3 0.0623
-5 -7 1 0.0487
8 6 -2 0.0592
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9923 -0.9943 -9.9977 -0.0074 -0.7390 0.6571
-4.9923 0.9943 9.9977 0.0074 0.7390 -0.6571
5.9120 -5.9736 4.0009 0.0283 0.7001 0.6930
-5.9120 5.9736 -4.0009 -0.0283 -0.7001 -0.6930
-7.0689 -5.9826 -2.0044 -0.9213 0.1575 0.2731
0.9122 -6.9741 -4.0011 -0.5487 0.0844 0.8091
-12.0271 -2.9966 -0.0058 -0.9618 0.1263 -0.3003
-5.9719 0.9915 -9.0019 -0.5165 -0.8178 -0.0784
0.9703 -2.9895 -9.9999 -0.4013 -0.6387 0.6470
2.9988 0.9995 11.0010 0.5263 0.8529 -0.3100
-7.9312 4.9770 3.9977 -0.0307 0.0038 -0.9618
-8.9350 3.9791 -4.0027 -0.3604 -0.5958 -0.6556
7.9312 -4.9770 -3.9977 0.0307 -0.0038 0.9618
12.0151 2.0002 -0.9944 0.8641 -0.1499 0.4232
5.0829 6.9778 3.0037 0.8953 -0.1420 -0.4911
-5.0870 -6.9773 0.9961 -0.7980 0.4689 0.3592
8.0720 5.9828 -1.9950 0.8858 -0.4804 -0.0938
_exptl_absorpt_coefficient_mu    0.637
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.988
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.778
_oxdiff_exptl_absorpt_empirical_full_max 1.352
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            15553
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.359
_diffrn_reflns_theta_max         77.067
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8052
_reflns_number_gt                6247
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0802P)²+0.8076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8052
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1469
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_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
F1 F 0.25589(5) 0.61346(9) 0.58583(5) 0.0332(2) Uani 1 1 d . . . . .
O1 O 0.34755(7) 0.83416(12) 0.80355(8) 0.0412(3) Uani 1 1 d . . . . .
O2 O 0.05421(6) 0.63776(11) 0.73961(8) 0.0370(3) Uani 1 1 d . . . . .
O3 O 0.23311(7) 0.19609(11) 0.56518(8) 0.0413(3) Uani 1 1 d . . . . .
N1 N 0.28407(7) 0.74831(13) 0.70513(8) 0.0312(3) Uani 1 1 d . . . . .
H1N H 0.2815(12) 0.694(2) 0.6661(15) 0.047 Uiso 1 1 d . U . . .
N2 N 0.15313(7) 0.66358(13) 0.67436(8) 0.0298(3) Uani 1 1 d . . . . .
H2N H 0.1819(13) 0.628(2) 0.6493(15) 0.045 Uiso 1 1 d . U . . .
N3 N 0.26898(7) 0.38027(13) 0.56588(8) 0.0318(3) Uani 1 1 d . . . . .
H3N H 0.2575(12) 0.450(2) 0.5782(15) 0.048 Uiso 1 1 d . U . . .
N4 N 0.15845(7) 0.44348(12) 0.64133(8) 0.0295(3) Uani 1 1 d . . . . .
N5 N 0.30723(9) 0.52859(15) 0.44590(10) 0.0418(4) Uani 1 1 d . . . . .
H5N1 H 0.2863(14) 0.564(2) 0.4850(18) 0.063 Uiso 1 1 d . U . . .
H5N2 H 0.3236(14) 0.576(3) 0.4072(18) 0.063 Uiso 1 1 d . U . . .
C1 C 0.39117(10) 0.58222(18) 0.69152(11) 0.0413(4) Uani 1 1 d . . . . .
H1 H 0.3524 0.5741 0.6568 0.050 Uiso 1 1 calc R U . . .
C2 C 0.44337(11) 0.5040(2) 0.68940(13) 0.0477(5) Uani 1 1 d . . . . .
H2 H 0.4402 0.4424 0.6532 0.057 Uiso 1 1 calc R U . . .
C3 C 0.50024(10) 0.51497(19) 0.73971(12) 0.0434(4) Uani 1 1 d . . . . .
H3 H 0.5354 0.4603 0.7390 0.052 Uiso 1 1 calc R U . . .
C4 C 0.50525(10) 0.60610(19) 0.79087(12) 0.0437(4) Uani 1 1 d . . . . .
H4 H 0.5447 0.6153 0.8243 0.052 Uiso 1 1 calc R U . . .
C5 C 0.45326(10) 0.68395(18) 0.79374(11) 0.0395(4) Uani 1 1 d . . . . .
H5 H 0.4569 0.7458 0.8297 0.047 Uiso 1 1 calc R U . . .
C6 C 0.39543(9) 0.67235(16) 0.74417(9) 0.0320(3) Uani 1 1 d . . . . .
C7 C 0.34064(9) 0.75928(15) 0.75300(9) 0.0315(3) Uani 1 1 d . . . . .
C8 C 0.22813(9) 0.82342(15) 0.70505(9) 0.0312(3) Uani 1 1 d . . . . .
C9 C 0.23644(10) 0.93916(16) 0.71901(11) 0.0365(4) Uani 1 1 d . . . . .
H9 H 0.2806 0.9689 0.7294 0.044 Uiso 1 1 calc R U . . .
C10 C 0.18112(10) 1.01075(16) 0.71779(11) 0.0398(4) Uani 1 1 d . . . . .
H10 H 0.1875 1.0891 0.7281 0.048 Uiso 1 1 calc R U . . .
C11 C 0.11652(10) 0.96928(16) 0.70172(11) 0.0384(4) Uani 1 1 d . . . . .
H11 H 0.0787 1.0189 0.7010 0.046 Uiso 1 1 calc R U . . .
C12 C 0.10734(9) 0.85435(16) 0.68664(10) 0.0345(4) Uani 1 1 d . . . . .
H12 H 0.0631 0.8259 0.6746 0.041 Uiso 1 1 calc R U . . .
C13 C 0.16247(9) 0.78083(15) 0.68911(9) 0.0308(3) Uani 1 1 d . . . . .
C14 C 0.10056(8) 0.60193(15) 0.69930(9) 0.0305(3) Uani 1 1 d . . . . .
C15 C 0.10265(8) 0.47937(15) 0.67627(9) 0.0301(3) Uani 1 1 d . . . . .
C16 C 0.04900(9) 0.40800(16) 0.69248(10) 0.0356(4) Uani 1 1 d . . . . .
H16 H 0.0101 0.4361 0.7175 0.043 Uiso 1 1 calc R U . . .
C17 C 0.05336(9) 0.29502(17) 0.67144(11) 0.0385(4) Uani 1 1 d . . . . .
H17 H 0.0176 0.2441 0.6820 0.046 Uiso 1 1 calc R U . . .
C18 C 0.11099(9) 0.25760(16) 0.63468(10) 0.0351(4) Uani 1 1 d . . . . .
H18 H 0.1154 0.1807 0.6194 0.042 Uiso 1 1 calc R U . . .
C19 C 0.16216(9) 0.33506(15) 0.62067(9) 0.0311(3) Uani 1 1 d . . . . .
C20 C 0.22545(9) 0.29698(15) 0.58125(9) 0.0324(3) Uani 1 1 d . . . . .
C21 C 0.33194(9) 0.36502(16) 0.52912(10) 0.0323(3) Uani 1 1 d . . . . .
C22 C 0.37379(9) 0.27412(17) 0.54940(11) 0.0380(4) Uani 1 1 d . . . . .
H22 H 0.3600 0.2207 0.5877 0.046 Uiso 1 1 calc R U . . .
C23 C 0.43573(10) 0.26093(19) 0.51397(13) 0.0461(5) Uani 1 1 d . . . . .
H23 H 0.4639 0.1980 0.5271 0.055 Uiso 1 1 calc R U . . .
C24 C 0.45608(11) 0.3403(2) 0.45935(14) 0.0510(5) Uani 1 1 d . . . . .
H24 H 0.4986 0.3322 0.4355 0.061 Uiso 1 1 calc R U . . .
C25 C 0.41491(11) 0.4310(2) 0.43943(12) 0.0465(5) Uani 1 1 d . . . . .
H25 H 0.4300 0.4856 0.4027 0.056 Uiso 1 1 calc R U . . .
C26 C 0.35133(9) 0.44445(16) 0.47227(10) 0.0365(4) Uani 1 1 d . . . . .
N6 N 0.21108(8) -0.06460(13) 0.42432(8) 0.0347(3) Uani 1 1 d . . . . .
C101 C 0.09392(14) -0.4460(2) 0.45858(14) 0.0546(5) Uani 1 1 d . . . . .
H10A H 0.0781 -0.5105 0.4264 0.082 Uiso 1 1 calc R U . . .
H10B H 0.0552 -0.4100 0.4831 0.082 Uiso 1 1 calc R U . . .
H10C H 0.1262 -0.4724 0.5002 0.082 Uiso 1 1 calc R U . . .
C102 C 0.12851(11) -0.36099(17) 0.40604(11) 0.0413(4) Uani 1 1 d . . . . .
H10D H 0.0962 -0.3374 0.3628 0.050 Uiso 1 1 calc R U . . .
H10E H 0.1675 -0.3981 0.3814 0.050 Uiso 1 1 calc R U . . .
C103 C 0.15355(10) -0.25644(16) 0.45095(10) 0.0376(4) Uani 1 1 d . . . . .
H10F H 0.1154 -0.2195 0.4773 0.045 Uiso 1 1 calc R U . . .
H10G H 0.1882 -0.2780 0.4922 0.045 Uiso 1 1 calc R U . . .
C104 C 0.18389(10) -0.17595(16) 0.39197(10) 0.0364(4) Uani 1 1 d . . . . .
H10H H 0.2213 -0.2157 0.3662 0.044 Uiso 1 1 calc R U . . .
H10I H 0.1488 -0.1591 0.3501 0.044 Uiso 1 1 calc R U . . .
C105 C 0.06785(12) 0.22682(19) 0.43112(14) 0.0517(5) Uani 1 1 d . . . . .
H10J H 0.0614 0.2386 0.3738 0.077 Uiso 1 1 calc R U . . .
H10K H 0.1158 0.2373 0.4466 0.077 Uiso 1 1 calc R U . . .
H10L H 0.0404 0.2815 0.4595 0.077 Uiso 1 1 calc R U . . .
C106 C 0.04611(10) 0.10722(17) 0.45212(12) 0.0432(4) Uani 1 1 d . . . . .
H10M H -0.0016 0.0959 0.4337 0.052 Uiso 1 1 calc R U . . .
H10N H 0.0485 0.0984 0.5106 0.052 Uiso 1 1 calc R U . . .
C107 C 0.09004(10) 0.01616(18) 0.41513(11) 0.0424(4) Uani 1 1 d . . . . .
H10O H 0.0649 -0.0563 0.4127 0.051 Uiso 1 1 calc R U . . .
H10P H 0.1004 0.0383 0.3602 0.051 Uiso 1 1 calc R U . . .
C108 C 0.15590(9) 0.00086(16) 0.46421(10) 0.0364(4) Uani 1 1 d . . . . .
H10Q H 0.1738 0.0766 0.4786 0.044 Uiso 1 1 calc R U . . .
H10R H 0.1454 -0.0384 0.5142 0.044 Uiso 1 1 calc R U . . .
C109 C 0.32066(15) 0.2784(2) 0.29580(16) 0.0645(6) Uani 1 1 d . . . . .
H10S H 0.3227 0.3134 0.2432 0.097 Uiso 1 1 calc R U . . .
H10T H 0.3667 0.2620 0.3164 0.097 Uiso 1 1 calc R U . . .
H10U H 0.2986 0.3303 0.3320 0.097 Uiso 1 1 calc R U . . .
C110 C 0.28116(15) 0.1714(2) 0.28939(14) 0.0596(6) Uani 1 1 d . . . . .
H11A H 0.3050 0.1185 0.2544 0.071 Uiso 1 1 calc R U . . .
H11B H 0.2363 0.1880 0.2638 0.071 Uiso 1 1 calc R U . . .
C111 C 0.27038(12) 0.11264(19) 0.36893(12) 0.0478(5) Uani 1 1 d . . . . .
H11C H 0.3145 0.1010 0.3976 0.057 Uiso 1 1 calc R U . . .
H11D H 0.2416 0.1603 0.4023 0.057 Uiso 1 1 calc R U . . .
C112 C 0.23637(11) 0.00000(17) 0.35311(10) 0.0408(4) Uani 1 1 d . . . . .
H11E H 0.2688 -0.0491 0.3259 0.049 Uiso 1 1 calc R U . . .
H11F H 0.1973 0.0128 0.3156 0.049 Uiso 1 1 calc R U . . .
C113 C 0.40745(14) -0.0881(3) 0.57297(19) 0.0712(8) Uani 1 1 d . . . . .
H11G H 0.4287 -0.0310 0.5398 0.107 Uiso 1 1 calc R U . . .
H11H H 0.4416 -0.1202 0.6102 0.107 Uiso 1 1 calc R U . . .
H11I H 0.3714 -0.0528 0.6027 0.107 Uiso 1 1 calc R U . . .
C114 C 0.37828(10) -0.1792(2) 0.52168(12) 0.0472(5) Uani 1 1 d . . . . .
H11J H 0.3540 -0.2329 0.5556 0.057 Uiso 1 1 calc R U . . .
H11K H 0.4160 -0.2211 0.4981 0.057 Uiso 1 1 calc R U . . .
C115 C 0.33013(10) -0.1404(2) 0.45527(12) 0.0451(5) Uani 1 1 d . . . . .
H11N H 0.3158 -0.2066 0.4227 0.054 Uiso 1 1 calc R U . . .
H11O H 0.3540 -0.0873 0.4206 0.054 Uiso 1 1 calc R U . . .
C116 C 0.26775(9) -0.08252(17) 0.48653(10) 0.0364(4) Uani 1 1 d . . . . .
H11L H 0.2502 -0.1286 0.5303 0.044 Uiso 1 1 calc R U . . .
H11M H 0.2813 -0.0081 0.5089 0.044 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
O1 C7 1.232(2) . ?
O2 C14 1.235(2) . ?
O3 C20 1.234(2) . ?
N1 C7 1.359(2) . ?
N1 C8 1.417(2) . ?
N1 H1N 0.92(3) . ?
N2 C14 1.349(2) . ?
N2 C13 1.419(2) . ?
N2 H2N 0.83(3) . ?
N3 C20 1.339(2) . ?
N3 C21 1.421(2) . ?
N3 H3N 0.88(3) . ?
N4 C19 1.331(2) . ?
N4 C15 1.338(2) . ?
N5 C26 1.384(2) . ?
N5 H5N1 0.89(3) . ?
N5 H5N2 0.93(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.387(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.504(2) . ?
C8 C9 1.397(3) . ?
C8 C13 1.407(2) . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(2) . ?
C12 H12 0.9500 . ?
C14 C15 1.501(2) . ?
C15 C16 1.390(2) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.506(2) . ?
C21 C22 1.391(3) . ?
C21 C26 1.405(3) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(3) . ?
C25 H25 0.9500 . ?
N6 C108 1.514(2) . ?
N6 C104 1.515(2) . ?
N6 C116 1.519(2) . ?
N6 C112 1.523(2) . ?
C101 C102 1.519(3) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.522(3) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C103 C104 1.516(3) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C105 C106 1.523(3) . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 C107 1.530(3) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C107 C108 1.525(2) . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C108 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C109 C110 1.488(3) . ?
C109 H10S 0.9800 . ?
C109 H10T 0.9800 . ?
C109 H10U 0.9800 . ?
C110 C111 1.531(3) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.511(3) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.484(3) . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 C115 1.512(3) . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C115 C116 1.521(3) . ?
C115 H11N 0.9900 . ?
C115 H11O 0.9900 . ?
C116 H11L 0.9900 . ?
C116 H11M 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C8 124.33(15) . . ?
C7 N1 H1N 120.9(15) . . ?
C8 N1 H1N 114.4(15) . . ?
C14 N2 C13 124.74(15) . . ?
C14 N2 H2N 115.5(17) . . ?
C13 N2 H2N 119.7(17) . . ?
C20 N3 C21 124.72(16) . . ?
C20 N3 H3N 117.9(16) . . ?
C21 N3 H3N 117.4(16) . . ?
C19 N4 C15 118.36(15) . . ?
C26 N5 H5N1 113.6(19) . . ?
C26 N5 H5N2 115.5(18) . . ?
H5N1 N5 H5N2 115(2) . . ?
C2 C1 C6 120.13(17) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C1 C2 C3 120.48(19) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.44(19) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.41(18) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.39(18) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.12(17) . . ?
C1 C6 C7 124.20(16) . . ?
C5 C6 C7 116.68(16) . . ?
O1 C7 N1 123.06(16) . . ?
O1 C7 C6 119.89(15) . . ?
N1 C7 C6 117.02(15) . . ?
C9 C8 C13 118.95(16) . . ?
C9 C8 N1 121.80(16) . . ?
C13 C8 N1 119.24(16) . . ?
C10 C9 C8 120.65(18) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.56(18) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 119.61(17) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.48(17) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 119.73(17) . . ?
C12 C13 N2 120.55(16) . . ?
C8 C13 N2 119.71(15) . . ?
O2 C14 N2 125.53(17) . . ?
O2 C14 C15 120.09(16) . . ?
N2 C14 C15 114.35(14) . . ?
N4 C15 C16 122.72(17) . . ?
N4 C15 C14 116.81(15) . . ?
C16 C15 C14 120.46(15) . . ?
C17 C16 C15 118.68(17) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 118.78(17) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C17 C18 C19 118.62(17) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
N4 C19 C18 122.84(16) . . ?
N4 C19 C20 117.26(15) . . ?
C18 C19 C20 119.90(16) . . ?
O3 C20 N3 125.71(16) . . ?
O3 C20 C19 119.77(16) . . ?
N3 C20 C19 114.52(15) . . ?
C22 C21 C26 120.62(16) . . ?
C22 C21 N3 120.83(16) . . ?
C26 C21 N3 118.55(16) . . ?
C23 C22 C21 120.37(18) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.46(19) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 120.36(19) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.38(19) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
N5 C26 C25 121.14(17) . . ?
N5 C26 C21 120.98(16) . . ?
C25 C26 C21 117.74(17) . . ?
C108 N6 C104 110.65(14) . . ?
C108 N6 C116 106.78(13) . . ?
C104 N6 C116 111.64(15) . . ?
C108 N6 C112 110.88(15) . . ?
C104 N6 C112 105.94(13) . . ?
C116 N6 C112 111.02(14) . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C101 C102 C103 113.12(17) . . ?
C101 C102 H10D 109.0 . . ?
C103 C102 H10D 109.0 . . ?
C101 C102 H10E 109.0 . . ?
C103 C102 H10E 109.0 . . ?
H10D C102 H10E 107.8 . . ?
C104 C103 C102 108.24(15) . . ?
C104 C103 H10F 110.0 . . ?
C102 C103 H10F 110.0 . . ?
C104 C103 H10G 110.0 . . ?
C102 C103 H10G 110.0 . . ?
H10F C103 H10G 108.4 . . ?
N6 C104 C103 116.94(14) . . ?
N6 C104 H10H 108.1 . . ?
C103 C104 H10H 108.1 . . ?
N6 C104 H10I 108.1 . . ?
C103 C104 H10I 108.1 . . ?
H10H C104 H10I 107.3 . . ?
C106 C105 H10J 109.5 . . ?
C106 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C106 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C105 C106 C107 112.91(18) . . ?
C105 C106 H10M 109.0 . . ?
C107 C106 H10M 109.0 . . ?
C105 C106 H10N 109.0 . . ?
C107 C106 H10N 109.0 . . ?
H10M C106 H10N 107.8 . . ?
C108 C107 C106 110.34(16) . . ?
C108 C107 H10O 109.6 . . ?
C106 C107 H10O 109.6 . . ?
C108 C107 H10P 109.6 . . ?
C106 C107 H10P 109.6 . . ?
H10O C107 H10P 108.1 . . ?
N6 C108 C107 115.66(15) . . ?
N6 C108 H10Q 108.4 . . ?
C107 C108 H10Q 108.4 . . ?
N6 C108 H10R 108.4 . . ?
C107 C108 H10R 108.4 . . ?
H10Q C108 H10R 107.4 . . ?
C110 C109 H10S 109.5 . . ?
C110 C109 H10T 109.5 . . ?
H10S C109 H10T 109.5 . . ?
C110 C109 H10U 109.5 . . ?
H10S C109 H10U 109.5 . . ?
H10T C109 H10U 109.5 . . ?
C109 C110 C111 114.3(2) . . ?
C109 C110 H11A 108.7 . . ?
C111 C110 H11A 108.7 . . ?
C109 C110 H11B 108.7 . . ?
C111 C110 H11B 108.7 . . ?
H11A C110 H11B 107.6 . . ?
C112 C111 C110 108.72(18) . . ?
C112 C111 H11C 109.9 . . ?
C110 C111 H11C 109.9 . . ?
C112 C111 H11D 109.9 . . ?
C110 C111 H11D 109.9 . . ?
H11C C111 H11D 108.3 . . ?
C111 C112 N6 117.40(15) . . ?
C111 C112 H11E 108.0 . . ?
N6 C112 H11E 108.0 . . ?
C111 C112 H11F 108.0 . . ?
N6 C112 H11F 108.0 . . ?
H11E C112 H11F 107.2 . . ?
C114 C113 H11G 109.5 . . ?
C114 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C114 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C113 C114 C115 115.5(2) . . ?
C113 C114 H11J 108.4 . . ?
C115 C114 H11J 108.4 . . ?
C113 C114 H11K 108.4 . . ?
C115 C114 H11K 108.4 . . ?
H11J C114 H11K 107.5 . . ?
C114 C115 C116 112.03(16) . . ?
C114 C115 H11N 109.2 . . ?
C116 C115 H11N 109.2 . . ?
C114 C115 H11O 109.2 . . ?
C116 C115 H11O 109.2 . . ?
H11N C115 H11O 107.9 . . ?
N6 C116 C115 114.14(14) . . ?
N6 C116 H11L 108.7 . . ?
C115 C116 H11L 108.7 . . ?
N6 C116 H11M 108.7 . . ?
C115 C116 H11M 108.7 . . ?
H11L C116 H11M 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0(3) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
C2 C1 C6 C7 -177.83(19) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C5 C6 C7 178.36(17) . . . . ?
C8 N1 C7 O1 2.9(3) . . . . ?
C8 N1 C7 C6 -179.20(15) . . . . ?
C1 C6 C7 O1 177.14(18) . . . . ?
C5 C6 C7 O1 -1.8(2) . . . . ?
C1 C6 C7 N1 -0.9(3) . . . . ?
C5 C6 C7 N1 -179.77(16) . . . . ?
C7 N1 C8 C9 34.4(2) . . . . ?
C7 N1 C8 C13 -146.75(16) . . . . ?
C13 C8 C9 C10 0.5(3) . . . . ?
N1 C8 C9 C10 179.33(16) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C11 C12 C13 C8 -1.5(2) . . . . ?
C11 C12 C13 N2 179.51(16) . . . . ?
C9 C8 C13 C12 0.7(2) . . . . ?
N1 C8 C13 C12 -178.18(15) . . . . ?
C9 C8 C13 N2 179.65(15) . . . . ?
N1 C8 C13 N2 0.8(2) . . . . ?
C14 N2 C13 C12 -38.6(2) . . . . ?
C14 N2 C13 C8 142.47(16) . . . . ?
C13 N2 C14 O2 -1.6(3) . . . . ?
C13 N2 C14 C15 -179.70(14) . . . . ?
C19 N4 C15 C16 0.7(2) . . . . ?
C19 N4 C15 C14 179.52(14) . . . . ?
O2 C14 C15 N4 -171.85(15) . . . . ?
N2 C14 C15 N4 6.3(2) . . . . ?
O2 C14 C15 C16 7.0(2) . . . . ?
N2 C14 C15 C16 -174.80(15) . . . . ?
N4 C15 C16 C17 -0.2(3) . . . . ?
C14 C15 C16 C17 -178.96(15) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C15 N4 C19 C18 -0.8(2) . . . . ?
C15 N4 C19 C20 179.85(14) . . . . ?
C17 C18 C19 N4 0.4(3) . . . . ?
C17 C18 C19 C20 179.71(16) . . . . ?
C21 N3 C20 O3 -0.8(3) . . . . ?
C21 N3 C20 C19 179.99(15) . . . . ?
N4 C19 C20 O3 175.76(16) . . . . ?
C18 C19 C20 O3 -3.6(2) . . . . ?
N4 C19 C20 N3 -5.0(2) . . . . ?
C18 C19 C20 N3 175.59(15) . . . . ?
C20 N3 C21 C22 -41.6(2) . . . . ?
C20 N3 C21 C26 139.00(18) . . . . ?
C26 C21 C22 C23 0.4(3) . . . . ?
N3 C21 C22 C23 -179.02(18) . . . . ?
C21 C22 C23 C24 1.2(3) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C24 C25 C26 N5 -173.0(2) . . . . ?
C24 C25 C26 C21 2.8(3) . . . . ?
C22 C21 C26 N5 173.47(18) . . . . ?
N3 C21 C26 N5 -7.1(3) . . . . ?
C22 C21 C26 C25 -2.4(3) . . . . ?
N3 C21 C26 C25 177.06(17) . . . . ?
C101 C102 C103 C104 -177.35(18) . . . . ?
C108 N6 C104 C103 -58.3(2) . . . . ?
C116 N6 C104 C103 60.5(2) . . . . ?
C112 N6 C104 C103 -178.52(16) . . . . ?
C102 C103 C104 N6 179.02(15) . . . . ?
C105 C106 C107 C108 80.6(2) . . . . ?
C104 N6 C108 C107 -51.3(2) . . . . ?
C116 N6 C108 C107 -172.94(16) . . . . ?
C112 N6 C108 C107 66.0(2) . . . . ?
C106 C107 C108 N6 -165.55(16) . . . . ?
C109 C110 C111 C112 -174.1(2) . . . . ?
C110 C111 C112 N6 -170.82(19) . . . . ?
C108 N6 C112 C111 63.5(2) . . . . ?
C104 N6 C112 C111 -176.42(18) . . . . ?
C116 N6 C112 C111 -55.0(2) . . . . ?
C113 C114 C115 C116 -62.3(3) . . . . ?
C108 N6 C116 C115 -176.02(16) . . . . ?
C104 N6 C116 C115 62.9(2) . . . . ?
C112 N6 C116 C115 -55.0(2) . . . . ?
C114 C115 C116 N6 -167.52(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N F1 0.92(3) 1.71(3) 2.6092(17) 164(2) .
N2 H2N F1 0.83(3) 1.85(3) 2.6313(17) 155(2) .
N2 H2N N4 0.83(3) 2.23(2) 2.664(2) 112(2) .
N3 H3N F1 0.88(3) 1.94(3) 2.7908(19) 162(2) .
N3 H3N N4 0.88(3) 2.26(2) 2.674(2) 108.5(19) .
N5 H5N1 F1 0.89(3) 1.92(3) 2.7884(19) 165(3) .
N5 H5N2 O1 0.93(3) 2.11(3) 3.027(2) 168(3) 4_575

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.048

_shelxl_version_number           2014/6

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: deuterated acetone'
