# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_PzA0
_database_code_depnum_ccdc_archive 'CCDC 909498'
#TrackingRef '15227_web_deposit_cif_file_0_RaquelGimenez_1352222828.PzA0.cif'
_audit_update_record             
;
2012-02-15 # Formatted by publCIF
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
N-(4-(3,5-dimethylpyrazol-4-yl)phenyl)benzamide_methanol_solvate
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H21 N3 O2'
_chemical_formula_sum            'C19 H21 N3 O2'
_chemical_formula_weight         323.39
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   9.7487(11)
_cell_length_b                   13.1235(18)
_cell_length_c                   15.369(2)
_cell_angle_alpha                107.494(13)
_cell_angle_beta                 98.048(11)
_cell_angle_gamma                110.541(12)
_cell_volume                     1688.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    1113
_cell_measurement_theta_min      3.0466
_cell_measurement_theta_max      28.8256
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_min  0.94803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Multi-scan absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           ?
_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.3990
_diffrn_measurement_method       \w-scans
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10814
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.1361
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5942
_reflns_number_gt                2912
_reflns_threshold_expression     >2\s(I)
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_structure_solution    
;
Superflip
Version: 03/16/09 15:32
Palatinus, L. & Chapuis, G.(2007): J. Appl. Cryst. 40, 786-790
http://superspace.epfl.ch/superflip
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Diamong 3.2g
Crystal Impact Diamond-Crystal and Molecular Structure Visualization (2008)
Crystal Impact-Brandenburg K and Putz H GbR, Postfach 1251, D-53002 Bonn
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5942
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.1831
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_iucr_refine_instructions_details 
;
TITL bsm113, 150K, 014-12
CELL 0.71073 9.7487 13.1235 15.3690 107.494 98.048 110.541
ZERR 4.00 0.0011 0.0018 0.0020 0.013 0.011 0.012
LATT 1
SFAC C H N O
UNIT 76 84 12 8
MERG 2
OMIT -2.00 50.00
eqiv $91 x+1, y, z
eqiv $92 -x+1, -y, -z+1
htab n6 o1
htab o3 n2
htab o4 n5
htab n3 o2_$91
htab n1 o4_$92
htab n4 o3_$92
htab c26 o2
mpla
FMAP 2
PLAN 5
SIZE 0.04 0.06 0.45
ACTA 50.00
HTAB 2.00000
BOND $H
CONF
L.S. 4
TEMP -123.00
WGHT 0.054700
FVAR 2.54968
N1 3 0.870913 0.168438 0.446187 11.00000 0.03897 0.04484 =
0.04321 0.02990 0.00624 0.01746
AFIX 3
HN1 2 0.893443 0.145838 0.492617 11.00000 0.06593
AFIX 0
N2 3 0.728236 0.108370 0.384424 11.00000 0.03383 0.04512 =
0.03462 0.02038 0.00068 0.01482
C1 1 0.723540 0.162781 0.324393 11.00000 0.03202 0.03510 =
0.03581 0.01959 0.00951 0.01624
C2 1 0.863385 0.260273 0.347281 11.00000 0.02642 0.03804 =
0.03124 0.01556 0.00916 0.01787
C3 1 0.953299 0.258460 0.426036 11.00000 0.03077 0.04175 =
0.03199 0.02149 0.00892 0.01616
C4 1 0.577213 0.118427 0.247806 11.00000 0.03053 0.04781 =
0.04334 0.02244 0.00369 0.01652
AFIX 137
H4A 2 0.494222 0.061398 0.260534 11.00000 -1.50000
H4B 2 0.590126 0.080592 0.185923 11.00000 -1.50000
H4C 2 0.552623 0.184595 0.247411 11.00000 -1.50000
AFIX 0
C5 1 1.117375 0.335505 0.481392 11.00000 0.03285 0.04911 =
0.03721 0.02057 0.00553 0.02136
AFIX 137
H5A 2 1.167434 0.286793 0.494912 11.00000 -1.50000
H5B 2 1.121922 0.392696 0.541188 11.00000 -1.50000
H5C 2 1.169456 0.377124 0.444071 11.00000 -1.50000
AFIX 0
C6 1 0.905747 0.345134 0.300570 11.00000 0.02004 0.03734 =
0.02809 0.01836 0.00586 0.01514
C7 1 0.871373 0.307009 0.202124 11.00000 0.02897 0.03856 =
0.03408 0.01814 0.00647 0.01321
AFIX 43
H7 2 0.820429 0.225177 0.165182 11.00000 -1.20000
AFIX 0
C8 1 0.909744 0.385772 0.156273 11.00000 0.02865 0.04704 =
0.03538 0.01966 0.00579 0.01407
AFIX 43
H8 2 0.886697 0.357922 0.089025 11.00000 -1.20000
AFIX 0
C9 1 0.981674 0.504755 0.209954 11.00000 0.02016 0.04426 =
0.03668 0.02571 0.00838 0.01697
C10 1 1.017684 0.544228 0.307138 11.00000 0.03080 0.03426 =
0.03608 0.01447 0.00928 0.01509
AFIX 43
H10 2 1.068013 0.626121 0.343945 11.00000 -1.20000
AFIX 0
C11 1 0.980722 0.464793 0.351597 11.00000 0.02825 0.03173 =
0.03460 0.01541 0.00573 0.01150
AFIX 43
H11 2 1.007617 0.493312 0.418947 11.00000 -1.20000
AFIX 0
N3 3 1.023113 0.586206 0.163258 11.00000 0.02711 0.04688 =
0.04100 0.03012 0.01374 0.01986
C12 1 0.936311 0.642883 0.144922 11.00000 0.02217 0.03100 =
0.02767 0.00976 -0.00044 0.00737
O1 4 0.816210 0.627071 0.168335 11.00000 0.02722 0.05055 =
0.04935 0.03188 0.01670 0.01944
C13 1 0.993919 0.724419 0.095856 11.00000 0.02396 0.03177 =
0.03137 0.01594 0.00413 0.00950
C14 1 0.888851 0.743600 0.039500 11.00000 0.02280 0.04314 =
0.04027 0.02327 0.00725 0.01407
AFIX 43
H14 2 0.783280 0.704261 0.032908 11.00000 -1.20000
AFIX 0
C15 1 0.935720 0.818879 -0.006926 11.00000 0.03740 0.04518 =
0.03902 0.02186 0.00837 0.02245
AFIX 43
H15 2 0.862546 0.830460 -0.045934 11.00000 -1.20000
AFIX 0
C16 1 1.089120 0.877678 0.003108 11.00000 0.03784 0.03452 =
0.03902 0.02072 0.01306 0.00991
AFIX 43
H16 2 1.121684 0.929887 -0.028748 11.00000 -1.20000
AFIX 0
C17 1 1.195555 0.860015 0.060084 11.00000 0.03312 0.03574 =
0.04286 0.02014 0.00933 0.00871
AFIX 43
H17 2 1.301121 0.900924 0.067580 11.00000 -1.20000
AFIX 0
C18 1 1.148873 0.783546 0.105741 11.00000 0.02560 0.03640 =
0.03273 0.01484 0.00357 0.01040
AFIX 43
H18 2 1.222058 0.771069 0.143910 11.00000 -1.20000
AFIX 0
N4 3 0.372478 0.169284 0.468099 11.00000 0.03252 0.04681 =
0.03980 0.02762 0.00347 0.01096
AFIX 3
HN4 2 0.402128 0.152704 0.519819 11.00000 0.12432
AFIX 0
N5 3 0.245377 0.093649 0.394705 11.00000 0.02500 0.04224 =
0.03936 0.01652 -0.00106 0.01138
C19 1 0.241361 0.144883 0.331511 11.00000 0.02790 0.04118 =
0.03213 0.02197 0.00466 0.01703
C20 1 0.366885 0.253673 0.363436 11.00000 0.02461 0.03072 =
0.03295 0.01618 0.00710 0.01333
C21 1 0.448520 0.264715 0.451211 11.00000 0.02228 0.03963 =
0.03540 0.01706 0.00681 0.01301
C22 1 0.112378 0.081824 0.241954 11.00000 0.03647 0.04136 =
0.03499 0.01215 -0.00241 0.00767
AFIX 137
H22A 2 0.069464 -0.002713 0.228443 11.00000 -1.50000
H22B 2 0.150391 0.096243 0.189103 11.00000 -1.50000
H22C 2 0.033211 0.110841 0.249947 11.00000 -1.50000
AFIX 0
C23 1 0.590115 0.361946 0.521867 11.00000 0.03492 0.04851 =
0.03771 0.02048 -0.00109 0.00723
AFIX 137
H23A 2 0.592320 0.358346 0.584795 11.00000 -1.50000
H23B 2 0.591760 0.437600 0.523495 11.00000 -1.50000
H23C 2 0.679311 0.353787 0.503744 11.00000 -1.50000
AFIX 0
C24 1 0.403162 0.338688 0.316916 11.00000 0.02274 0.02904 =
0.03117 0.01262 0.00596 0.00990
C25 1 0.287528 0.354421 0.265018 11.00000 0.01923 0.02888 =
0.03969 0.01553 0.00755 0.00979
AFIX 43
H25 2 0.184784 0.310903 0.262157 11.00000 -1.20000
AFIX 0
C26 1 0.317128 0.430650 0.217929 11.00000 0.02627 0.03791 =
0.03327 0.01846 0.00596 0.01418
AFIX 43
H26 2 0.235211 0.437299 0.182151 11.00000 -1.20000
AFIX 0
C27 1 0.466177 0.497770 0.222564 11.00000 0.02479 0.03785 =
0.02662 0.01501 0.00701 0.01455
C28 1 0.583720 0.484642 0.275444 11.00000 0.02375 0.03942 =
0.03010 0.01864 0.00399 0.01146
AFIX 43
H28 2 0.686662 0.530362 0.280267 11.00000 -1.20000
AFIX 0
C29 1 0.552024 0.406719 0.320253 11.00000 0.02414 0.04040 =
0.02802 0.01648 0.00179 0.01472
AFIX 43
H29 2 0.633945 0.398735 0.354682 11.00000 -1.20000
AFIX 0
N6 3 0.506486 0.577506 0.176487 11.00000 0.02321 0.04458 =
0.04035 0.02761 0.00967 0.01770
C30 1 0.410384 0.601545 0.120848 11.00000 0.02517 0.04018 =
0.03653 0.02019 0.00863 0.01869
O2 4 0.269938 0.552827 0.099900 11.00000 0.02434 0.06507 =
0.06480 0.04283 0.01284 0.02327
C31 1 0.485990 0.691772 0.082469 11.00000 0.02245 0.03758 =
0.03662 0.01985 0.00772 0.01787
C32 1 0.437038 0.666434 -0.013444 11.00000 0.02895 0.03687 =
0.03878 0.01906 0.00128 0.01116
AFIX 43
H32 2 0.361688 0.590710 -0.053958 11.00000 -1.20000
AFIX 0
C33 1 0.496586 0.750057 -0.050791 11.00000 0.03631 0.04567 =
0.03933 0.02427 0.00605 0.01360
AFIX 43
H33 2 0.465190 0.731127 -0.117152 11.00000 -1.20000
AFIX 0
C34 1 0.601222 0.860633 0.007962 11.00000 0.02805 0.04391 =
0.06096 0.03328 0.01083 0.01365
AFIX 43
H34 2 0.638861 0.919325 -0.017421 11.00000 -1.20000
AFIX 0
C35 1 0.652156 0.887137 0.103746 11.00000 0.03023 0.03362 =
0.05594 0.01685 0.00352 0.00935
AFIX 43
H35 2 0.727468 0.963186 0.143582 11.00000 -1.20000
AFIX 0
C36 1 0.594569 0.804042 0.142183 11.00000 0.03057 0.03974 =
0.03707 0.01519 0.00348 0.01541
AFIX 43
H36 2 0.628283 0.822889 0.208387 11.00000 -1.20000
AFIX 0
O3 4 0.548024 -0.108856 0.379944 11.00000 0.03515 0.05580 =
0.04775 0.02902 0.00033 0.01394
C37 1 0.389808 -0.133959 0.364875 11.00000 0.04865 0.07374 =
0.07214 0.04044 -0.00488 0.01901
AFIX 137
H37A 2 0.364608 -0.121508 0.425658 11.00000 -1.50000
H37B 2 0.329178 -0.215855 0.321701 11.00000 -1.50000
H37C 2 0.367046 -0.081741 0.336923 11.00000 -1.50000
AFIX 0
O4 4 0.055371 -0.116052 0.396659 11.00000 0.03224 0.05413 =
0.05495 0.03158 -0.00296 0.01252
C38 1 -0.098645 -0.130067 0.369686 11.00000 0.04397 0.06000 =
0.06471 0.02557 0.00299 0.02295
AFIX 137
H38A 2 -0.158415 -0.171975 0.404200 11.00000 -1.50000
H38B 2 -0.142358 -0.175214 0.301297 11.00000 -1.50000
H38C 2 -0.100679 -0.052615 0.385083 11.00000 -1.50000
AFIX 0
HN3 2 1.098174 0.583304 0.133278 11.00000 0.09649
HN6 2 0.603698 0.606902 0.171783 11.00000 0.06922
HKLF 4
REM bsm113, 150K, 014-12
REM R1 = 0.0738 for 2912 Fo > 4sig(Fo) and 0.1605 for all 5942 data
REM 449 parameters refined using 0 restraints
END
WGHT 0.0610 0.0000
REM Highest difference peak 0.439, deepest hole -0.247, 1-sigma level 0.058
Q1 1 0.6020 -0.0190 0.3726 11.00000 0.05 0.44
Q2 1 0.1456 -0.0248 0.3869 11.00000 0.05 0.28
Q3 1 0.3840 0.3163 0.3655 11.00000 0.05 0.25
Q4 1 -0.1754 -0.2265 0.3411 11.00000 0.05 0.23
Q5 1 0.2816 0.6201 0.0450 11.00000 0.05 0.21
;
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.8709(4) 0.1684(3) 0.4462(2) 0.0396(9) Uani 1 1 d . . .
HN1 H 0.8934 0.1458 0.4926 0.066(15) Uiso 1 1 d R . .
N2 N 0.7282(4) 0.1084(3) 0.3844(2) 0.0380(9) Uani 1 1 d . . .
C1 C 0.7235(4) 0.1628(4) 0.3244(3) 0.0320(10) Uani 1 1 d . . .
C2 C 0.8634(4) 0.2603(4) 0.3473(3) 0.0298(10) Uani 1 1 d . . .
C3 C 0.9533(4) 0.2585(4) 0.4260(3) 0.0326(10) Uani 1 1 d . . .
C4 C 0.5772(4) 0.1184(4) 0.2478(3) 0.0399(11) Uani 1 1 d . . .
H4A H 0.4942 0.0614 0.2605 0.060 Uiso 1 1 calc R . .
H4B H 0.5901 0.0806 0.1859 0.060 Uiso 1 1 calc R . .
H4C H 0.5526 0.1846 0.2474 0.060 Uiso 1 1 calc R . .
C5 C 1.1174(4) 0.3355(4) 0.4814(3) 0.0378(11) Uani 1 1 d . . .
H5A H 1.1674 0.2868 0.4949 0.057 Uiso 1 1 calc R . .
H5B H 1.1219 0.3927 0.5412 0.057 Uiso 1 1 calc R . .
H5C H 1.1695 0.3771 0.4441 0.057 Uiso 1 1 calc R . .
C6 C 0.9057(4) 0.3451(4) 0.3006(3) 0.0261(9) Uani 1 1 d . . .
C7 C 0.8714(4) 0.3070(4) 0.2021(3) 0.0333(10) Uani 1 1 d . . .
H7 H 0.8204 0.2252 0.1652 0.040 Uiso 1 1 calc R . .
C8 C 0.9097(4) 0.3858(4) 0.1563(3) 0.0368(11) Uani 1 1 d . . .
H8 H 0.8867 0.3579 0.0890 0.044 Uiso 1 1 calc R . .
C9 C 0.9817(4) 0.5048(4) 0.2100(3) 0.0299(10) Uani 1 1 d . . .
C10 C 1.0177(4) 0.5442(4) 0.3071(3) 0.0329(10) Uani 1 1 d . . .
H10 H 1.0680 0.6261 0.3439 0.040 Uiso 1 1 calc R . .
C11 C 0.9807(4) 0.4648(4) 0.3516(3) 0.0314(10) Uani 1 1 d . . .
H11 H 1.0076 0.4933 0.4189 0.038 Uiso 1 1 calc R . .
N3 N 1.0231(4) 0.5862(3) 0.1633(2) 0.0331(9) Uani 1 1 d . . .
C12 C 0.9363(4) 0.6429(3) 0.1449(3) 0.0292(10) Uani 1 1 d . . .
O1 O 0.8162(3) 0.6271(2) 0.16833(18) 0.0374(7) Uani 1 1 d . . .
C13 C 0.9939(4) 0.7244(3) 0.0959(3) 0.0290(10) Uani 1 1 d . . .
C14 C 0.8889(4) 0.7436(4) 0.0395(3) 0.0336(10) Uani 1 1 d . . .
H14 H 0.7833 0.7043 0.0329 0.040 Uiso 1 1 calc R . .
C15 C 0.9357(4) 0.8189(4) -0.0069(3) 0.0377(11) Uani 1 1 d . . .
H15 H 0.8625 0.8305 -0.0459 0.045 Uiso 1 1 calc R . .
C16 C 1.0891(4) 0.8777(4) 0.0031(3) 0.0367(11) Uani 1 1 d . . .
H16 H 1.1217 0.9299 -0.0287 0.044 Uiso 1 1 calc R . .
C17 C 1.1956(4) 0.8600(4) 0.0601(3) 0.0377(11) Uani 1 1 d . . .
H17 H 1.3011 0.9009 0.0676 0.045 Uiso 1 1 calc R . .
C18 C 1.1489(4) 0.7835(4) 0.1057(3) 0.0324(10) Uani 1 1 d . . .
H18 H 1.2221 0.7711 0.1439 0.039 Uiso 1 1 calc R . .
N4 N 0.3725(3) 0.1693(3) 0.4681(2) 0.0393(9) Uani 1 1 d . . .
HN4 H 0.4021 0.1527 0.5198 0.12(2) Uiso 1 1 d R . .
N5 N 0.2454(3) 0.0936(3) 0.3947(2) 0.0372(9) Uani 1 1 d . . .
C19 C 0.2414(4) 0.1449(4) 0.3315(3) 0.0313(10) Uani 1 1 d . . .
C20 C 0.3669(4) 0.2537(3) 0.3634(3) 0.0279(9) Uani 1 1 d . . .
C21 C 0.4485(4) 0.2647(4) 0.4512(3) 0.0318(10) Uani 1 1 d . . .
C22 C 0.1124(4) 0.0818(4) 0.2420(3) 0.0421(12) Uani 1 1 d . . .
H22A H 0.0695 -0.0027 0.2284 0.063 Uiso 1 1 calc R . .
H22B H 0.1504 0.0962 0.1891 0.063 Uiso 1 1 calc R . .
H22C H 0.0332 0.1108 0.2499 0.063 Uiso 1 1 calc R . .
C23 C 0.5901(4) 0.3619(4) 0.5219(3) 0.0436(12) Uani 1 1 d . . .
H23A H 0.5923 0.3583 0.5848 0.065 Uiso 1 1 calc R . .
H23B H 0.5918 0.4376 0.5235 0.065 Uiso 1 1 calc R . .
H23C H 0.6793 0.3538 0.5037 0.065 Uiso 1 1 calc R . .
C24 C 0.4032(4) 0.3387(3) 0.3169(3) 0.0278(10) Uani 1 1 d . . .
C25 C 0.2875(4) 0.3544(3) 0.2650(3) 0.0287(10) Uani 1 1 d . . .
H25 H 0.1848 0.3109 0.2622 0.034 Uiso 1 1 calc R . .
C26 C 0.3171(4) 0.4307(3) 0.2179(3) 0.0312(10) Uani 1 1 d . . .
H26 H 0.2352 0.4373 0.1822 0.037 Uiso 1 1 calc R . .
C27 C 0.4662(4) 0.4978(4) 0.2226(3) 0.0286(10) Uani 1 1 d . . .
C28 C 0.5837(4) 0.4846(4) 0.2754(3) 0.0306(10) Uani 1 1 d . . .
H28 H 0.6867 0.5304 0.2803 0.037 Uiso 1 1 calc R . .
C29 C 0.5520(4) 0.4067(3) 0.3203(2) 0.0302(10) Uani 1 1 d . . .
H29 H 0.6339 0.3987 0.3547 0.036 Uiso 1 1 calc R . .
N6 N 0.5065(4) 0.5775(3) 0.1765(2) 0.0319(9) Uani 1 1 d . . .
C30 C 0.4104(4) 0.6015(4) 0.1208(3) 0.0310(10) Uani 1 1 d . . .
O2 O 0.2699(3) 0.5528(3) 0.0999(2) 0.0453(8) Uani 1 1 d . . .
C31 C 0.4860(4) 0.6918(4) 0.0825(3) 0.0292(10) Uani 1 1 d . . .
C32 C 0.4370(4) 0.6664(4) -0.0134(3) 0.0353(11) Uani 1 1 d . . .
H32 H 0.3617 0.5907 -0.0540 0.042 Uiso 1 1 calc R . .
C33 C 0.4966(4) 0.7501(4) -0.0508(3) 0.0399(11) Uani 1 1 d . . .
H33 H 0.4652 0.7311 -0.1172 0.048 Uiso 1 1 calc R . .
C34 C 0.6012(4) 0.8606(4) 0.0080(3) 0.0415(12) Uani 1 1 d . . .
H34 H 0.6389 0.9193 -0.0174 0.050 Uiso 1 1 calc R . .
C35 C 0.6522(4) 0.8871(4) 0.1037(3) 0.0421(11) Uani 1 1 d . . .
H35 H 0.7275 0.9632 0.1436 0.050 Uiso 1 1 calc R . .
C36 C 0.5946(4) 0.8040(4) 0.1422(3) 0.0360(11) Uani 1 1 d . . .
H36 H 0.6283 0.8229 0.2084 0.043 Uiso 1 1 calc R . .
O3 O 0.5480(3) -0.1089(3) 0.37994(19) 0.0466(8) Uani 1 1 d . . .
C37 C 0.3898(5) -0.1340(4) 0.3649(3) 0.0659(16) Uani 1 1 d . . .
H37A H 0.3646 -0.1215 0.4257 0.099 Uiso 1 1 calc R . .
H37B H 0.3292 -0.2159 0.3217 0.099 Uiso 1 1 calc R . .
H37C H 0.3670 -0.0817 0.3369 0.099 Uiso 1 1 calc R . .
O4 O 0.0554(3) -0.1161(3) 0.39666(19) 0.0477(9) Uani 1 1 d . . .
C38 C -0.0986(4) -0.1301(4) 0.3697(3) 0.0567(14) Uani 1 1 d . . .
H38A H -0.1584 -0.1720 0.4042 0.085 Uiso 1 1 calc R . .
H38B H -0.1424 -0.1752 0.3013 0.085 Uiso 1 1 calc R . .
H38C H -0.1007 -0.0526 0.3851 0.085 Uiso 1 1 calc R . .
HN3 H 1.098(5) 0.583(5) 0.133(3) 0.10(2) Uiso 1 1 d . . .
HN6 H 0.604(5) 0.607(4) 0.172(3) 0.069(16) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.039(2) 0.045(3) 0.043(2) 0.030(2) 0.0062(17) 0.0175(18)
N2 0.034(2) 0.045(2) 0.035(2) 0.0204(19) 0.0007(16) 0.0148(17)
C1 0.032(2) 0.035(3) 0.036(2) 0.020(2) 0.0095(18) 0.016(2)
C2 0.026(2) 0.038(3) 0.031(2) 0.016(2) 0.0092(18) 0.0179(19)
C3 0.031(2) 0.042(3) 0.032(2) 0.021(2) 0.0089(18) 0.016(2)
C4 0.031(2) 0.048(3) 0.043(3) 0.022(2) 0.0037(19) 0.017(2)
C5 0.033(2) 0.049(3) 0.037(2) 0.021(2) 0.0055(19) 0.021(2)
C6 0.020(2) 0.037(3) 0.028(2) 0.018(2) 0.0059(16) 0.0151(18)
C7 0.029(2) 0.039(3) 0.034(2) 0.018(2) 0.0065(18) 0.0132(19)
C8 0.029(2) 0.047(3) 0.035(3) 0.020(2) 0.0058(19) 0.014(2)
C9 0.020(2) 0.044(3) 0.037(3) 0.026(2) 0.0084(18) 0.017(2)
C10 0.031(2) 0.034(3) 0.036(3) 0.014(2) 0.0093(19) 0.015(2)
C11 0.028(2) 0.032(3) 0.035(2) 0.015(2) 0.0057(18) 0.0115(19)
N3 0.0271(19) 0.047(2) 0.041(2) 0.030(2) 0.0137(16) 0.0199(17)
C12 0.022(2) 0.031(3) 0.028(2) 0.010(2) -0.0004(17) 0.0074(18)
O1 0.0272(15) 0.051(2) 0.0493(19) 0.0319(16) 0.0167(13) 0.0194(14)
C13 0.024(2) 0.032(3) 0.031(2) 0.016(2) 0.0041(17) 0.0095(18)
C14 0.023(2) 0.043(3) 0.040(3) 0.023(2) 0.0073(18) 0.0141(19)
C15 0.037(2) 0.045(3) 0.039(3) 0.022(2) 0.008(2) 0.022(2)
C16 0.038(2) 0.035(3) 0.039(3) 0.021(2) 0.013(2) 0.010(2)
C17 0.033(2) 0.036(3) 0.043(3) 0.020(2) 0.009(2) 0.009(2)
C18 0.026(2) 0.036(3) 0.033(2) 0.015(2) 0.0036(18) 0.0104(19)
N4 0.033(2) 0.047(3) 0.040(2) 0.028(2) 0.0035(16) 0.0110(18)
N5 0.0250(18) 0.042(2) 0.039(2) 0.0165(19) -0.0011(16) 0.0114(17)
C19 0.028(2) 0.041(3) 0.032(2) 0.022(2) 0.0047(18) 0.017(2)
C20 0.025(2) 0.031(3) 0.033(2) 0.016(2) 0.0071(18) 0.0133(19)
C21 0.022(2) 0.040(3) 0.035(2) 0.017(2) 0.0068(18) 0.0130(19)
C22 0.036(2) 0.041(3) 0.035(3) 0.012(2) -0.002(2) 0.008(2)
C23 0.035(2) 0.049(3) 0.038(3) 0.020(2) -0.001(2) 0.007(2)
C24 0.023(2) 0.029(3) 0.031(2) 0.013(2) 0.0060(17) 0.0099(18)
C25 0.019(2) 0.029(3) 0.040(2) 0.016(2) 0.0075(18) 0.0098(18)
C26 0.026(2) 0.038(3) 0.033(2) 0.018(2) 0.0060(18) 0.0142(19)
C27 0.025(2) 0.038(3) 0.027(2) 0.015(2) 0.0070(17) 0.0145(19)
C28 0.024(2) 0.039(3) 0.030(2) 0.019(2) 0.0040(17) 0.0115(19)
C29 0.024(2) 0.040(3) 0.028(2) 0.016(2) 0.0018(17) 0.0147(19)
N6 0.0232(19) 0.045(2) 0.040(2) 0.0276(19) 0.0097(16) 0.0177(17)
C30 0.025(2) 0.040(3) 0.037(2) 0.020(2) 0.0086(18) 0.019(2)
O2 0.0243(16) 0.065(2) 0.065(2) 0.0428(18) 0.0128(14) 0.0233(15)
C31 0.022(2) 0.038(3) 0.037(2) 0.020(2) 0.0077(18) 0.0179(19)
C32 0.029(2) 0.037(3) 0.039(3) 0.019(2) 0.0013(19) 0.011(2)
C33 0.036(2) 0.046(3) 0.039(3) 0.024(2) 0.006(2) 0.014(2)
C34 0.028(2) 0.044(3) 0.061(3) 0.033(3) 0.011(2) 0.014(2)
C35 0.030(2) 0.034(3) 0.056(3) 0.017(2) 0.004(2) 0.009(2)
C36 0.031(2) 0.040(3) 0.037(3) 0.015(2) 0.0035(19) 0.015(2)
O3 0.0352(17) 0.056(2) 0.0478(19) 0.0290(17) 0.0003(14) 0.0139(15)
C37 0.049(3) 0.074(4) 0.072(4) 0.040(3) -0.005(3) 0.019(3)
O4 0.0322(16) 0.054(2) 0.055(2) 0.0316(17) -0.0030(14) 0.0125(15)
C38 0.044(3) 0.060(4) 0.065(3) 0.026(3) 0.003(2) 0.023(3)
_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
N1 C3 1.327(5) . ?
N1 N2 1.367(4) . ?
N1 HN1 0.8800 . ?
N2 C1 1.331(5) . ?
C1 C2 1.411(5) . ?
C1 C4 1.515(5) . ?
C2 C3 1.403(5) . ?
C2 C6 1.472(5) . ?
C3 C5 1.507(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.382(5) . ?
C6 C7 1.392(5) . ?
C7 C8 1.395(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(5) . ?
C9 N3 1.435(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
N3 C12 1.360(5) . ?
N3 HN3 0.92(5) . ?
C12 O1 1.239(4) . ?
C12 C13 1.487(5) . ?
C13 C14 1.388(5) . ?
C13 C18 1.396(5) . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N4 C21 1.335(5) . ?
N4 N5 1.366(4) . ?
N4 HN4 0.9201 . ?
N5 C19 1.341(5) . ?
C19 C20 1.400(5) . ?
C19 C22 1.504(5) . ?
C20 C21 1.405(5) . ?
C20 C24 1.468(5) . ?
C21 C23 1.491(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.396(5) . ?
C24 C25 1.400(5) . ?
C25 C26 1.378(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(5) . ?
C27 N6 1.409(5) . ?
C28 C29 1.370(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
N6 C30 1.362(4) . ?
N6 HN6 0.91(4) . ?
C30 O2 1.235(4) . ?
C30 C31 1.491(5) . ?
C31 C32 1.381(5) . ?
C31 C36 1.398(5) . ?
C32 C33 1.377(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O3 C37 1.428(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O4 C38 1.430(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
C3 N1 N2 110.9(3) . . ?
C3 N1 HN1 130.2 . . ?
N2 N1 HN1 118.9 . . ?
C1 N2 N1 106.3(3) . . ?
N2 C1 C2 110.7(3) . . ?
N2 C1 C4 119.2(3) . . ?
C2 C1 C4 130.1(4) . . ?
C3 C2 C1 103.8(3) . . ?
C3 C2 C6 127.8(4) . . ?
C1 C2 C6 128.5(3) . . ?
N1 C3 C2 108.3(3) . . ?
N1 C3 C5 121.1(3) . . ?
C2 C3 C5 130.5(4) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 117.2(4) . . ?
C11 C6 C2 122.0(4) . . ?
C7 C6 C2 120.7(4) . . ?
C6 C7 C8 121.7(4) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 N3 120.5(4) . . ?
C8 C9 N3 119.4(4) . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C6 C11 C10 121.7(4) . . ?
C6 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C12 N3 C9 122.5(3) . . ?
C12 N3 HN3 121(3) . . ?
C9 N3 HN3 115(3) . . ?
O1 C12 N3 121.4(4) . . ?
O1 C12 C13 122.3(3) . . ?
N3 C12 C13 116.3(3) . . ?
C14 C13 C18 119.1(4) . . ?
C14 C13 C12 118.3(3) . . ?
C18 C13 C12 122.6(3) . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 119.9(4) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C21 N4 N5 110.8(3) . . ?
C21 N4 HN4 126.1 . . ?
N5 N4 HN4 123.1 . . ?
C19 N5 N4 106.5(3) . . ?
N5 C19 C20 110.4(3) . . ?
N5 C19 C22 118.9(4) . . ?
C20 C19 C22 130.8(4) . . ?
C19 C20 C21 104.6(3) . . ?
C19 C20 C24 127.8(3) . . ?
C21 C20 C24 127.6(4) . . ?
N4 C21 C20 107.8(3) . . ?
N4 C21 C23 121.1(3) . . ?
C20 C21 C23 131.0(4) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 116.2(3) . . ?
C29 C24 C20 122.8(3) . . ?
C25 C24 C20 120.9(3) . . ?
C26 C25 C24 122.5(3) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 120.3(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 118.1(4) . . ?
C26 C27 N6 124.0(3) . . ?
C28 C27 N6 118.0(3) . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C24 122.1(3) . . ?
C28 C29 H29 119.0 . . ?
C24 C29 H29 119.0 . . ?
C30 N6 C27 127.1(3) . . ?
C30 N6 HN6 112(3) . . ?
C27 N6 HN6 119(3) . . ?
O2 C30 N6 124.7(4) . . ?
O2 C30 C31 120.0(3) . . ?
N6 C30 C31 115.3(3) . . ?
C32 C31 C36 119.6(4) . . ?
C32 C31 C30 118.6(4) . . ?
C36 C31 C30 121.5(4) . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.3(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 119.2(4) . . ?
C35 C36 H36 120.4 . . ?
C31 C36 H36 120.4 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
C3 N1 N2 C1 0.4(5) . . . . ?
N1 N2 C1 C2 -0.7(4) . . . . ?
N1 N2 C1 C4 -178.5(3) . . . . ?
N2 C1 C2 C3 0.7(4) . . . . ?
C4 C1 C2 C3 178.2(4) . . . . ?
N2 C1 C2 C6 -178.8(4) . . . . ?
C4 C1 C2 C6 -1.3(7) . . . . ?
N2 N1 C3 C2 0.1(5) . . . . ?
N2 N1 C3 C5 -177.3(3) . . . . ?
C1 C2 C3 N1 -0.5(4) . . . . ?
C6 C2 C3 N1 179.0(4) . . . . ?
C1 C2 C3 C5 176.6(4) . . . . ?
C6 C2 C3 C5 -3.9(7) . . . . ?
C3 C2 C6 C11 -45.0(6) . . . . ?
C1 C2 C6 C11 134.4(4) . . . . ?
C3 C2 C6 C7 134.9(4) . . . . ?
C1 C2 C6 C7 -45.7(6) . . . . ?
C11 C6 C7 C8 -0.4(5) . . . . ?
C2 C6 C7 C8 179.7(3) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C7 C8 C9 C10 1.5(5) . . . . ?
C7 C8 C9 N3 179.3(3) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
N3 C9 C10 C11 -178.3(3) . . . . ?
C7 C6 C11 C10 1.3(5) . . . . ?
C2 C6 C11 C10 -178.8(3) . . . . ?
C9 C10 C11 C6 -0.9(5) . . . . ?
C10 C9 N3 C12 -84.1(5) . . . . ?
C8 C9 N3 C12 98.1(5) . . . . ?
C9 N3 C12 O1 0.3(6) . . . . ?
C9 N3 C12 C13 -179.9(3) . . . . ?
O1 C12 C13 C14 -28.2(6) . . . . ?
N3 C12 C13 C14 152.0(4) . . . . ?
O1 C12 C13 C18 150.6(4) . . . . ?
N3 C12 C13 C18 -29.2(6) . . . . ?
C18 C13 C14 C15 0.6(6) . . . . ?
C12 C13 C14 C15 179.5(4) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C15 C16 C17 C18 0.6(6) . . . . ?
C16 C17 C18 C13 -0.8(6) . . . . ?
C14 C13 C18 C17 0.2(6) . . . . ?
C12 C13 C18 C17 -178.6(4) . . . . ?
C21 N4 N5 C19 -1.2(4) . . . . ?
N4 N5 C19 C20 0.5(4) . . . . ?
N4 N5 C19 C22 -179.9(3) . . . . ?
N5 C19 C20 C21 0.2(4) . . . . ?
C22 C19 C20 C21 -179.3(4) . . . . ?
N5 C19 C20 C24 -178.3(4) . . . . ?
C22 C19 C20 C24 2.1(7) . . . . ?
N5 N4 C21 C20 1.3(5) . . . . ?
N5 N4 C21 C23 178.7(3) . . . . ?
C19 C20 C21 N4 -0.9(4) . . . . ?
C24 C20 C21 N4 177.6(4) . . . . ?
C19 C20 C21 C23 -178.0(4) . . . . ?
C24 C20 C21 C23 0.6(7) . . . . ?
C19 C20 C24 C29 -144.3(4) . . . . ?
C21 C20 C24 C29 37.5(6) . . . . ?
C19 C20 C24 C25 34.8(6) . . . . ?
C21 C20 C24 C25 -143.4(4) . . . . ?
C29 C24 C25 C26 1.3(6) . . . . ?
C20 C24 C25 C26 -177.9(4) . . . . ?
C24 C25 C26 C27 -1.6(6) . . . . ?
C25 C26 C27 C28 0.5(6) . . . . ?
C25 C26 C27 N6 179.8(4) . . . . ?
C26 C27 C28 C29 0.8(6) . . . . ?
N6 C27 C28 C29 -178.6(4) . . . . ?
C27 C28 C29 C24 -1.1(6) . . . . ?
C25 C24 C29 C28 0.0(6) . . . . ?
C20 C24 C29 C28 179.2(4) . . . . ?
C26 C27 N6 C30 -0.5(6) . . . . ?
C28 C27 N6 C30 178.9(4) . . . . ?
C27 N6 C30 O2 -2.4(7) . . . . ?
C27 N6 C30 C31 179.1(4) . . . . ?
O2 C30 C31 C32 -48.3(5) . . . . ?
N6 C30 C31 C32 130.3(4) . . . . ?
O2 C30 C31 C36 125.9(4) . . . . ?
N6 C30 C31 C36 -55.5(5) . . . . ?
C36 C31 C32 C33 1.3(6) . . . . ?
C30 C31 C32 C33 175.6(4) . . . . ?
C31 C32 C33 C34 -2.4(6) . . . . ?
C32 C33 C34 C35 2.8(6) . . . . ?
C33 C34 C35 C36 -2.3(6) . . . . ?
C34 C35 C36 C31 1.2(6) . . . . ?
C32 C31 C36 C35 -0.8(6) . . . . ?
C30 C31 C36 C35 -174.9(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
N6 HN6 O1 0.91(4) 2.00(4) 2.887(4) 162(4) .
N3 HN3 O2 0.92(5) 1.95(5) 2.841(4) 161(5) 1_655
N1 HN1 O4 0.88 1.90 2.772(4) 172.7 2_656
N4 HN4 O3 0.92 1.86 2.779(4) 176.1 2_656
C26 H26 O2 0.95 2.22 2.847(5) 122.7 .
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.058