# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_8maya_0m
_audit_block_doi                 10.5517/cc1kcb7h
_database_code_depnum_ccdc_archive 'CCDC 1440856'
_audit_update_record             
;
2015-12-07 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   11.567(3)
_cell_length_b                   13.749(3)
_cell_length_c                   17.434(5)
_cell_angle_alpha                90.563(7)
_cell_angle_beta                 106.205(7)
_cell_angle_gamma                99.846(7)
_cell_volume                     2618.4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O3 O -0.055533 0.611398 0.704993
N4 N -0.296345 0.736567 0.409176
O2 O -0.341201 0.689034 0.593057
O5 O 0.206598 0.722171 0.273114
O4 O 0.051362 0.635688 0.615938
N3 N -0.263997 0.645727 0.402575
O1 O -0.285304 0.54803 0.566698
C80 C -0.138099 0.645397 0.450657
C36 C -0.329711 0.579087 0.338362
C49 C -0.136162 0.698916 0.593736
C81 C -0.119388 0.731138 0.512574
C30 C -0.226774 0.888713 0.48937
C42 C -0.04696 0.661842 0.401808
C47 C 0.065573 0.634125 0.429798
H47 H 0.083431 0.602477 0.477475
C43 C -0.07204 0.70712 0.329863
H43 H -0.148052 0.725279 0.309284
C028 C -0.21647 0.787902 0.468948
C41 C -0.295592 0.489241 0.329599
H41 H -0.226194 0.473786 0.365719
C45 C 0.126769 0.699659 0.318417
C46 C 0.152941 0.652341 0.388484
H46 H 0.228288 0.632728 0.408036
C036 C 0.02966 0.552298 0.750487
H03A H 0.108731 0.59358 0.775008
H03B H 0.040486 0.501166 0.715743
C31 C -0.130512 0.951673 0.541115
H31 H -0.059148 0.928485 0.566109
C32 C -0.138333 1.04856 0.556428
H32 H -0.071891 1.09028 0.590851
C44 C 0.014077 0.725648 0.288327
H44 H -0.004197 0.755748 0.239937
C046 C -0.03507 0.645147 0.637881
C047 C -0.261602 0.635061 0.583451
C37 C -0.431346 0.601549 0.282887
H37 H -0.454428 0.662475 0.287163
C35 C -0.333086 0.925932 0.455016
H35 H -0.400097 0.884759 0.420605
C33 C -0.24357 1.08382 0.521184
H33 H -0.248631 1.14924 0.531416
C38 C -0.498723 0.533334 0.22099
H38 H -0.567425 0.548575 0.184
C40 C -0.363842 0.422437 0.267635
H40 H -0.340416 0.361842 0.262487
C34 C -0.340724 1.02187 0.470958
H34 H -0.412636 1.04506 0.447405
C39 C -0.465493 0.443834 0.21358
H39 H -0.511628 0.39797 0.172152
C067 C -0.469058 0.639071 0.574635
H06D H -0.479231 0.593718 0.615509
H06E H -0.493141 0.601637 0.523488
C48 C 0.326818 0.705757 0.304723
H48A H 0.372709 0.724405 0.267358
H48B H 0.364616 0.744677 0.354187
H48C H 0.325345 0.636963 0.314243
C070 C -0.5446 0.714482 0.571819
H07A H -0.629021 0.683374 0.5598
H07B H -0.520319 0.750906 0.622734
H07C H -0.534175 0.758794 0.531071
C65 C -0.024067 0.506839 0.813533
H65A H 0.02984 0.467012 0.845016
H65B H -0.034265 0.558184 0.847472
H65C H -0.102186 0.466208 0.788487
H1A H -0.129291 0.582594 0.476401
H1B H -0.038518 0.767938 0.525901
H2E H -0.130129 0.756843 0.624681
O7 O 0.264134 0.918687 1.19236
N2 N 0.189313 0.73975 0.892183
N1 N 0.143666 0.825719 0.886472
O6 O 0.067006 0.86162 1.12952
O9 O 0.435696 0.813541 1.12366
O8 O 0.354936 0.914992 1.03379
O10 O -0.429783 0.799958 0.829785
C14 C 0.219224 0.605791 0.977015
C79 C 0.22302 0.798952 1.08738
C78 C 0.086116 0.841592 0.949328
C2 C -0.118179 0.77419 0.847672
H2 H -0.077657 0.741951 0.818937
C77 C 0.179722 0.699943 0.957386
C1 C -0.051789 0.83166 0.916578
C8 C 0.146317 0.884011 0.822209
C034 C 0.343612 0.850242 1.07721
C035 C 0.127658 0.761552 1.00684
C20 C 0.173543 0.863115 1.13746
C6 C -0.114819 0.87895 0.957131
H6 H -0.071649 0.917526 1.00372
C13 C 0.183926 0.851568 0.758844
H13 H 0.204604 0.78918 0.75807
C5 C -0.241517 0.870531 0.930216
H5 H -0.282188 0.903635 0.958266
C9 C 0.11086 0.975219 0.820402
H9 H 0.082825 0.996759 0.861511
C3 C -0.243516 0.764337 0.821325
H3 H -0.28702 0.724397 0.775526
C4 C -0.305662 0.813123 0.862131
C19 C 0.177053 0.546997 1.03109
H19 H 0.127154 0.569697 1.0582
C056 C 0.228656 0.977022 1.2491
H05A H 0.176569 0.934832 1.275
H05B H 0.184198 1.02646 1.22192
C15 C 0.294998 0.570183 0.939045
H15 H 0.32549 0.60882 0.90311
C10 C 0.117047 1.03433 0.757609
H10 H 0.092782 1.0955 0.756747
C12 C 0.190413 0.91229 0.697209
H12 H 0.21687 0.890776 0.655356
C18 C 0.208343 0.455202 1.04508
H18 H 0.179212 0.416351 1.08144
C11 C 0.158393 1.00424 0.696551
H11 H 0.164727 1.04532 0.655293
C16 C 0.32592 0.478809 0.953519
H16 H 0.377166 0.456022 0.927556
C065 C 0.344095 1.02555 1.30939
H06A H 0.32464 1.065 1.34817
H06B H 0.387123 0.975821 1.33578
H06C H 0.394714 1.06701 1.28296
C17 C 0.281397 0.420962 1.00622
H17 H 0.301168 0.358487 1.01532
C069 C 0.558747 0.857985 1.12247
H06F H 0.554624 0.901421 1.07865
H06G H 0.60119 0.89694 1.17212
C7 C -0.49773 0.850041 0.868077
H7A H -0.583015 0.834152 0.839163
H7B H -0.486261 0.829818 0.921835
H7C H -0.469964 0.920095 0.869186
C072 C 0.623704 0.781031 1.11276
H07D H 0.70501 0.809775 1.11192
H07E H 0.628028 0.73864 1.15652
H07F H 0.581605 0.743108 1.06333
H1C H 0.122433 0.90622 0.975335
H1D H 0.062476 0.724554 1.02183
H1E H 0.23599 0.743017 1.11802

#END
_chemical_name_systematic        Pyrazole
_chemical_name_common            Nil
_exptl_crystal_colour            off-white
_exptl_crystal_description       stable
_diffrn_ambient_temperature      298
_chemical_formula_moiety         C29H30N2O5
_chemical_formula_sum            486
_chemical_melting_point          383
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
_chemical_compound_source        'Not applicale'
