# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_5PK
_database_code_depnum_ccdc_archive 'CCDC 1913146'
loop_
_audit_author_name
_audit_author_address
'ElSayed Shalaby'
;XRay Crystallography Lab, Physics Division, National Research Centre
Egypt
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_publcif_datablock.id            {a7f422b1-ccc4-4c07-82d6-764c239e43a8}

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          ?
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   10.926(2)
_cell_length_b                   21.310(4)
_cell_length_c                   8.9155(18)
_cell_angle_alpha                90
_cell_angle_beta                 94.02(3)
_cell_angle_gamma                90
_cell_volume                     2070.7(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C11 H9 N2 O3 
# Dc =      1.39 Fooo =    912.00 Mu =      1.04 M =    217.20
# Found Formula = C11 H10 N2 O3 
# Dc =      1.40 FOOO =    912.00 Mu =      1.04 M =    218.21

_chemical_formula_sum            'C11 H10 N2 O3'
_chemical_formula_moiety         'C11 H10 N2 O3'
_chemical_compound_source        ?
_chemical_formula_weight         218.21


_cell_measurement_reflns_used    1863
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30
_cell_measurement_temperature    293

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.06
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_max          0.07

_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    0.104

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_T_max  0.99
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70000
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            26527
_reflns_number_total             3404
_diffrn_reflns_av_R_equivalents  0.024
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 3404 
# Theoretical number of reflections is about 6893 


_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         30.973
_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        28.495
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -16
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              31
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   3.21
_oxford_diffrn_Wilson_scale      2.21

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.32
_refine_diff_density_max         0.39


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         3317
_refine_ls_number_restraints     0
_refine_ls_number_parameters     149
_oxford_refine_ls_R_factor_ref   0.0664
_refine_ls_wR_factor_ref         0.1847
_refine_ls_goodness_of_fit_ref   1.1993
_refine_ls_shift/su_max          0.0003406
_refine_ls_shift/su_mean         0.0000396


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        3397
_refine_ls_R_factor_all          0.0669
_refine_ls_wR_factor_all         0.1848

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3317
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_gt          0.1847

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 73.2 117. 59.0 15.4 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.20375(9) 0.35437(5) 0.23820(10) 0.0590 1.0000 Uani . . . . . .
C2 C 0.14991(8) 0.38338(5) 0.33084(10) 0.0434 1.0000 Uani D . . . . .
N3 N 0.07450(7) 0.35055(4) 0.43001(9) 0.0403 1.0000 Uani . . . . . .
C4 C 0.06452(8) 0.28351(4) 0.43740(9) 0.0383 1.0000 Uani . . . . . .
C5 C 0.13475(9) 0.23823(5) 0.37105(12) 0.0464 1.0000 Uani . . . . . .
C6 C 0.10768(13) 0.17585(5) 0.40066(15) 0.0570 1.0000 Uani . . . . . .
C7 C 0.01447(15) 0.15841(6) 0.49025(17) 0.0633 1.0000 Uani . . . . . .
C8 C -0.05567(11) 0.20383(6) 0.55700(13) 0.0559 1.0000 Uani . . . . . .
C9 C -0.02872(9) 0.26652(4) 0.52987(11) 0.0436 1.0000 Uani . . . . . .
C10 C -0.08007(10) 0.32336(5) 0.58918(12) 0.0461 1.0000 Uani . . . . . .
C11 C -0.00927(9) 0.37783(5) 0.52080(11) 0.0437 1.0000 Uani . . . . . .
O12 O -0.02547(10) 0.43315(4) 0.54362(11) 0.0601 1.0000 Uani . . . . . .
O13 O -0.15738(10) 0.33184(5) 0.67834(12) 0.0678 1.0000 Uani . . . . . .
N14 N 0.15157(11) 0.44586(5) 0.34773(13) 0.0583 1.0000 Uani D . . . . .
C15 C 0.21865(15) 0.48651(7) 0.25064(16) 0.0651 1.0000 Uani D . . . . .
C16 C 0.3376(2) 0.50572(15) 0.3192(4) 0.1298 1.0000 Uani . . . . . .
H51 H 0.1980 0.2494 0.3083 0.0389 1.0000 Uiso R . . . . .
H61 H 0.1550 0.1439 0.3579 0.0504 1.0000 Uiso R . . . . .
H71 H -0.0010 0.1152 0.5069 0.0553 1.0000 Uiso R . . . . .
H81 H -0.1203 0.1926 0.6178 0.0501 1.0000 Uiso R . . . . .
H151 H 0.1697 0.5224 0.2255 0.0626 1.0000 Uiso R . . . . .
H152 H 0.2317 0.4635 0.1619 0.0626 1.0000 Uiso R . . . . .
H161 H 0.3783 0.5315 0.2514 0.1477 1.0000 Uiso R . . . . .
H162 H 0.3246 0.5288 0.4079 0.1477 1.0000 Uiso R . . . . .
H163 H 0.3866 0.4699 0.3443 0.1477 1.0000 Uiso R . . . . .
H141 H 0.1035(15) 0.4641(7) 0.4158(17) 0.0672 1.0000 Uiso D . . . . .

_refine_ls_extinction_coef       6900(400)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.881(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C2 . 1.2160(12) yes
C2 . N3 . 1.4325(11) yes
C2 . N14 . 1.3398(15) yes
N3 . C4 . 1.4347(12) yes
N3 . C11 . 1.3910(11) yes
C4 . C5 . 1.3904(13) yes
C4 . C9 . 1.4023(13) yes
C5 . C6 . 1.3911(17) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.388(2) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.394(2) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.3929(14) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.4501(15) yes
C10 . C11 . 1.5439(14) yes
C10 . O13 . 1.2134(12) yes
C11 . O12 . 1.2114(12) yes
N14 . C15 . 1.4582(14) yes
N14 . H141 . 0.917(14) no
C15 . C16 . 1.455(3) yes
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . C2 . N3 . 119.83(10) yes
O1 . C2 . N14 . 125.33(10) yes
N3 . C2 . N14 . 114.82(8) yes
C2 . N3 . C4 . 124.30(8) yes
C2 . N3 . C11 . 125.84(9) yes
C4 . N3 . C11 . 109.53(7) yes
N3 . C4 . C5 . 128.72(9) yes
N3 . C4 . C9 . 110.16(8) yes
C5 . C4 . C9 . 121.09(10) yes
C4 . C5 . C6 . 116.82(11) yes
C4 . C5 . H51 . 121.5 no
C6 . C5 . H51 . 121.7 no
C5 . C6 . C7 . 122.64(11) yes
C5 . C6 . H61 . 118.6 no
C7 . C6 . H61 . 118.7 no
C6 . C7 . C8 . 120.48(11) yes
C6 . C7 . H71 . 119.7 no
C8 . C7 . H71 . 119.9 no
C7 . C8 . C9 . 117.57(11) yes
C7 . C8 . H81 . 121.5 no
C9 . C8 . H81 . 121.0 no
C4 . C9 . C8 . 121.38(10) yes
C4 . C9 . C10 . 108.33(8) yes
C8 . C9 . C10 . 130.23(10) yes
C9 . C10 . C11 . 105.46(8) yes
C9 . C10 . O13 . 131.93(10) yes
C11 . C10 . O13 . 122.53(10) yes
C10 . C11 . N3 . 106.49(8) yes
C10 . C11 . O12 . 125.61(9) yes
N3 . C11 . O12 . 127.90(9) yes
C2 . N14 . C15 . 121.81(10) yes
C2 . N14 . H141 . 119.5(9) no
C15 . N14 . H141 . 118.4(9) no
N14 . C15 . C16 . 112.90(15) yes
N14 . C15 . H151 . 108.7 no
C16 . C15 . H151 . 110.1 no
N14 . C15 . H152 . 107.4 no
C16 . C15 . H152 . 108.2 no
H151 . C15 . H152 . 109.5 no
C15 . C16 . H161 . 109.9 no
C15 . C16 . H162 . 108.3 no
H161 . C16 . H162 . 109.5 no
C15 . C16 . H163 . 110.2 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
####################################################################### 
# 
# 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_9PK
_database_code_depnum_ccdc_archive 'CCDC 1913147'
loop_
_audit_author_name
_audit_author_address
'ElSayed Shalaby'
;XRay Crystallography Lab, Physics Division, National Research Centre
Egypt
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_publcif_datablock.id            {16cb9ecb-ca83-4623-9238-3e69c64c76fd}

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          ?
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   17.500(4)
_cell_length_b                   13.189(3)
_cell_length_c                   17.709(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.61(3)
_cell_angle_gamma                90
_cell_volume                     3621.9(17)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C40 H42 N6 O6 
# Dc =      1.29 Fooo =   1488.00 Mu =      0.88 M =    702.81
# Found Formula = C40 H42.00 N6 O6 
# Dc =      1.29 FOOO =   1487.99 Mu =      0.88 M =    702.81

_chemical_formula_sum            'C20 H21 N3 O3'
_chemical_formula_moiety         'C20 H21 N3 O3'
_chemical_compound_source        ?
_chemical_formula_weight         351.40


_cell_measurement_reflns_used    3528
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30
_cell_measurement_temperature    293

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1487.990
_exptl_absorpt_coefficient_mu    0.088

# Sheldrick geometric approximatio 0.99 0.99 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_T_max  0.99
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70000
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            67134
_reflns_number_total             11051
_diffrn_reflns_av_R_equivalents  0.021
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 11008 
# Theoretical number of reflections is about 22117 


_diffrn_reflns_theta_min         1.332
_diffrn_reflns_theta_max         30.002
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        30.002
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -24
_reflns_limit_h_max              22
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.29
_refine_diff_density_max         0.31


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         10075
_refine_ls_number_restraints     0
_refine_ls_number_parameters     470
_oxford_refine_ls_R_factor_ref   0.0448
_refine_ls_wR_factor_ref         0.1098
_refine_ls_goodness_of_fit_ref   1.1752
_refine_ls_shift/su_max          0.0011638
_refine_ls_shift/su_mean         0.0001067


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10979
_refine_ls_R_factor_all          0.0473
_refine_ls_wR_factor_all         0.1108

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10075
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_gt          0.1098

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 24.1 38.2 19.0 4.82 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N21 N 0.43201(5) 0.89404(5) 0.49029(5) 0.0390 1.0000 Uani . . . . . .
N22 N 0.45419(4) 0.76029(4) 0.41697(4) 0.0316 1.0000 Uani . . . . . .
N23 N 0.31507(5) 0.60923(5) 0.31243(4) 0.0376 1.0000 Uani . . . . . .
O21 O 0.53191(5) 0.90744(5) 0.44327(5) 0.0466 1.0000 Uani . . . . . .
O22 O 0.47879(4) 0.65333(5) 0.53301(4) 0.0417 1.0000 Uani . . . . . .
O23 O 0.40412(4) 0.51143(4) 0.42290(4) 0.0449 1.0000 Uani . . . . . .
N1 N 0.43514(5) 0.89454(5) 1.00276(5) 0.0374 1.0000 Uani . . . . . .
N2 N 0.43810(4) 0.76114(4) 0.91794(4) 0.0314 1.0000 Uani . . . . . .
N3 N 0.29294(5) 0.60316(5) 0.83738(4) 0.0376 1.0000 Uani . . . . . .
C1 C 0.46628(5) 0.85692(5) 0.95089(5) 0.0327 1.0000 Uani . . . . . .
C2 C 0.37152(5) 0.84705(6) 1.01627(5) 0.0343 1.0000 Uani . . . . . .
C3 C 0.32628(6) 0.90059(7) 1.05126(6) 0.0462 1.0000 Uani . . . . . .
C4 C 0.26239(7) 0.85184(9) 1.06259(7) 0.0542 1.0000 Uani . . . . . .
C5 C 0.24370(7) 0.75045(9) 1.04055(7) 0.0548 1.0000 Uani . . . . . .
C6 C 0.29008(6) 0.69708(7) 1.00772(6) 0.0455 1.0000 Uani . . . . . .
C7 C 0.35399(5) 0.74510(6) 0.99500(5) 0.0334 1.0000 Uani . . . . . .
C8 C 0.41148(5) 0.69024(5) 0.96567(4) 0.0303 1.0000 Uani . . . . . .
C9 C 0.36606(5) 0.59466(5) 0.91069(5) 0.0315 1.0000 Uani . . . . . .
C10 C 0.24957(7) 0.50872(7) 0.79411(7) 0.0525 1.0000 Uani . . . . . .
C11 C 0.22052(9) 0.51442(9) 0.69948(7) 0.0640 1.0000 Uani . . . . . .
C12 C 0.16256(8) 0.60591(10) 0.66050(7) 0.0635 1.0000 Uani . . . . . .
C13 C 0.20938(7) 0.70205(8) 0.70571(6) 0.0554 1.0000 Uani . . . . . .
C14 C 0.24202(6) 0.69555(7) 0.80175(6) 0.0451 1.0000 Uani . . . . . .
C15 C 0.46500(5) 0.72224(5) 0.85789(4) 0.0324 1.0000 Uani . . . . . .
C16 C 0.43443(7) 0.76823(8) 0.77868(6) 0.0467 1.0000 Uani . . . . . .
C17 C 0.45565(8) 0.72855(10) 0.71798(6) 0.0588 1.0000 Uani . . . . . .
C18 C 0.50674(8) 0.64319(9) 0.73601(7) 0.0588 1.0000 Uani . . . . . .
C19 C 0.53764(8) 0.59818(8) 0.81459(8) 0.0560 1.0000 Uani . . . . . .
C20 C 0.51783(6) 0.63754(6) 0.87660(6) 0.0422 1.0000 Uani . . . . . .
C21 C 0.47654(5) 0.85659(5) 0.45062(5) 0.0337 1.0000 Uani . . . . . .
C22 C 0.36246(5) 0.84511(6) 0.49215(5) 0.0353 1.0000 Uani . . . . . .
C23 C 0.30787(6) 0.89716(7) 0.51677(7) 0.0483 1.0000 Uani . . . . . .
C24 C 0.23912(7) 0.84653(9) 0.51787(8) 0.0564 1.0000 Uani . . . . . .
C25 C 0.22423(7) 0.74520(10) 0.49530(8) 0.0578 1.0000 Uani . . . . . .
C26 C 0.27939(6) 0.69337(7) 0.47238(6) 0.0466 1.0000 Uani . . . . . .
C27 C 0.34859(5) 0.74310(6) 0.47020(5) 0.0343 1.0000 Uani . . . . . .
C28 C 0.41540(5) 0.68884(5) 0.45363(4) 0.0307 1.0000 Uani . . . . . .
C29 C 0.37666(5) 0.59589(5) 0.39277(5) 0.0315 1.0000 Uani . . . . . .
C30 C 0.28185(8) 0.52008(8) 0.25668(7) 0.0569 1.0000 Uani . . . . . .
C31 C 0.18602(9) 0.50864(10) 0.22574(8) 0.0711 1.0000 Uani . . . . . .
C32 C 0.13833(8) 0.60405(11) 0.18100(8) 0.0729 1.0000 Uani . . . . . .
C33 C 0.17605(7) 0.69697(10) 0.23692(8) 0.0676 1.0000 Uani . . . . . .
C34 C 0.27335(6) 0.70396(6) 0.27071(6) 0.0468 1.0000 Uani . . . . . .
C35 C 0.49396(5) 0.72147(5) 0.36758(5) 0.0324 1.0000 Uani . . . . . .
C36 C 0.47151(6) 0.76356(8) 0.28800(6) 0.0467 1.0000 Uani . . . . . .
C37 C 0.50387(8) 0.72233(9) 0.23648(7) 0.0576 1.0000 Uani . . . . . .
C38 C 0.55859(8) 0.64035(9) 0.26398(8) 0.0580 1.0000 Uani . . . . . .
C39 C 0.58244(8) 0.59998(8) 0.34355(8) 0.0565 1.0000 Uani . . . . . .
C40 C 0.55082(6) 0.64036(7) 0.39634(6) 0.0431 1.0000 Uani . . . . . .
O1 O 0.51501(4) 0.90697(4) 0.93288(5) 0.0442 1.0000 Uani . . . . . .
O2 O 0.48455(4) 0.65727(4) 1.03975(3) 0.0403 1.0000 Uani . . . . . .
O3 O 0.39961(4) 0.51196(4) 0.94032(4) 0.0439 1.0000 Uani . . . . . .
H161 H 0.3986 0.8264 0.7663 0.0513 1.0000 Uiso R . . . . .
H171 H 0.4348 0.7605 0.6640 0.0647 1.0000 Uiso R . . . . .
H181 H 0.5196 0.6152 0.6938 0.0657 1.0000 Uiso R . . . . .
H191 H 0.5734 0.5400 0.8271 0.0624 1.0000 Uiso R . . . . .
H201 H 0.5405 0.6075 0.9315 0.0464 1.0000 Uiso R . . . . .
H21 H 0.4937 0.5946 1.0324 0.0696 1.0000 Uiso R . . . . .
H11 H 0.4503 0.9558 1.0223 0.0514 1.0000 Uiso R . . . . .
H61 H 0.2777 0.6276 0.9931 0.0506 1.0000 Uiso R . . . . .
H51 H 0.1989 0.7178 1.0474 0.0606 1.0000 Uiso R . . . . .
H41 H 0.2315 0.8877 1.0863 0.0603 1.0000 Uiso R . . . . .
H31 H 0.3399 0.9696 1.0673 0.0520 1.0000 Uiso R . . . . .
H101 H 0.2005 0.4981 0.8028 0.0594 1.0000 Uiso R . . . . .
H102 H 0.2886 0.4538 0.8180 0.0594 1.0000 Uiso R . . . . .
H111 H 0.2699 0.5220 0.6908 0.0718 1.0000 Uiso R . . . . .
H112 H 0.1909 0.4540 0.6726 0.0718 1.0000 Uiso R . . . . .
H121 H 0.1126 0.5981 0.6681 0.0718 1.0000 Uiso R . . . . .
H122 H 0.1461 0.6103 0.6014 0.0718 1.0000 Uiso R . . . . .
H131 H 0.1715 0.7583 0.6835 0.0623 1.0000 Uiso R . . . . .
H132 H 0.2576 0.7111 0.6953 0.0623 1.0000 Uiso R . . . . .
H141 H 0.2772 0.7527 0.8286 0.0517 1.0000 Uiso R . . . . .
H142 H 0.1939 0.6950 0.8129 0.0517 1.0000 Uiso R . . . . .
H361 H 0.4333 0.8198 0.2692 0.0510 1.0000 Uiso R . . . . .
H371 H 0.4881 0.7508 0.1820 0.0635 1.0000 Uiso R . . . . .
H381 H 0.5796 0.6111 0.2282 0.0663 1.0000 Uiso R . . . . .
H391 H 0.6216 0.5446 0.3633 0.0633 1.0000 Uiso R . . . . .
H401 H 0.5677 0.6135 0.4516 0.0462 1.0000 Uiso R . . . . .
H221 H 0.4913 0.5934 0.5264 0.0716 1.0000 Uiso R . . . . .
H211 H 0.4448 0.9554 0.5108 0.0526 1.0000 Uiso R . . . . .
H261 H 0.2697 0.6237 0.4572 0.0528 1.0000 Uiso R . . . . .
H251 H 0.1761 0.7114 0.4950 0.0648 1.0000 Uiso R . . . . .
H241 H 0.2019 0.8812 0.5347 0.0641 1.0000 Uiso R . . . . .
H231 H 0.3182 0.9665 0.5327 0.0537 1.0000 Uiso R . . . . .
H301 H 0.2926 0.5286 0.2092 0.0643 1.0000 Uiso R . . . . .
H302 H 0.3110 0.4613 0.2876 0.0643 1.0000 Uiso R . . . . .
H311 H 0.1759 0.4965 0.2732 0.0803 1.0000 Uiso R . . . . .
H312 H 0.1657 0.4526 0.1878 0.0803 1.0000 Uiso R . . . . .
H321 H 0.1436 0.6128 0.1304 0.0817 1.0000 Uiso R . . . . .
H322 H 0.0792 0.5973 0.1668 0.0817 1.0000 Uiso R . . . . .
H331 H 0.1499 0.7566 0.2055 0.0758 1.0000 Uiso R . . . . .
H332 H 0.1643 0.6916 0.2840 0.0758 1.0000 Uiso R . . . . .
H341 H 0.2958 0.7576 0.3109 0.0529 1.0000 Uiso R . . . . .
H342 H 0.2853 0.7169 0.2245 0.0529 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       1390(100)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.3086(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N21 . C21 . 1.3610(11) yes
N21 . C22 . 1.3914(11) yes
N21 . H211 . 0.872 no
N22 . C21 . 1.3803(9) yes
N22 . C28 . 1.4760(10) yes
N22 . C35 . 1.4407(10) yes
N23 . C29 . 1.3399(11) yes
N23 . C30 . 1.4708(11) yes
N23 . C34 . 1.4627(11) yes
O21 . C21 . 1.2341(10) yes
O22 . C28 . 1.4074(10) yes
O22 . H221 . 0.843 no
O23 . C29 . 1.2325(9) yes
N1 . C1 . 1.3605(10) yes
N1 . C2 . 1.3914(11) yes
N1 . H11 . 0.870 no
N2 . C1 . 1.3831(9) yes
N2 . C8 . 1.4734(9) yes
N2 . C15 . 1.4422(10) yes
N3 . C9 . 1.3400(11) yes
N3 . C10 . 1.4749(11) yes
N3 . C14 . 1.4683(11) yes
C1 . O1 . 1.2315(10) yes
C2 . C3 . 1.4014(11) yes
C2 . C7 . 1.3918(11) yes
C3 . C4 . 1.3827(15) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.3889(16) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.3891(14) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.3914(12) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.5131(11) yes
C8 . C9 . 1.5658(10) yes
C8 . O2 . 1.4108(10) yes
C9 . O3 . 1.2346(9) yes
C10 . C11 . 1.5109(17) yes
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C11 . C12 . 1.5207(18) yes
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C12 . C13 . 1.5205(16) yes
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C13 . C14 . 1.5250(14) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C15 . C16 . 1.3878(12) yes
C15 . C20 . 1.3886(11) yes
C16 . C17 . 1.3920(14) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.3799(18) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.3725(18) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.3960(13) yes
C19 . H191 . 0.950 no
C20 . H201 . 0.950 no
C22 . C23 . 1.4001(11) yes
C22 . C27 . 1.3901(11) yes
C23 . C24 . 1.3840(16) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.3846(17) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.3883(14) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.3934(12) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.5111(11) yes
C28 . C29 . 1.5642(10) yes
C30 . C31 . 1.5113(19) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C31 . C32 . 1.5148(19) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C32 . C33 . 1.5208(19) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . C34 . 1.5237(16) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C36 . 1.3911(12) yes
C35 . C40 . 1.3871(11) yes
C36 . C37 . 1.3884(14) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.3751(18) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.3779(18) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.3940(13) yes
C39 . H391 . 0.950 no
C40 . H401 . 0.950 no
O2 . H21 . 0.864 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C21 . N21 . C22 . 124.07(6) yes
C21 . N21 . H211 . 117.0 no
C22 . N21 . H211 . 118.6 no
C21 . N22 . C28 . 119.58(6) yes
C21 . N22 . C35 . 117.98(6) yes
C28 . N22 . C35 . 119.35(6) yes
C29 . N23 . C30 . 118.75(7) yes
C29 . N23 . C34 . 128.03(6) yes
C30 . N23 . C34 . 113.22(7) yes
C28 . O22 . H221 . 108.0 no
C1 . N1 . C2 . 123.70(6) yes
C1 . N1 . H11 . 117.7 no
C2 . N1 . H11 . 118.0 no
C1 . N2 . C8 . 118.90(6) yes
C1 . N2 . C15 . 117.49(6) yes
C8 . N2 . C15 . 119.70(6) yes
C9 . N3 . C10 . 117.59(7) yes
C9 . N3 . C14 . 127.06(6) yes
C10 . N3 . C14 . 114.45(7) yes
N2 . C1 . N1 . 116.22(7) yes
N2 . C1 . O1 . 122.31(7) yes
N1 . C1 . O1 . 121.44(7) yes
N1 . C2 . C3 . 120.69(7) yes
N1 . C2 . C7 . 118.81(7) yes
C3 . C2 . C7 . 120.50(8) yes
C2 . C3 . C4 . 119.37(9) yes
C2 . C3 . H31 . 120.0 no
C4 . C3 . H31 . 120.7 no
C3 . C4 . C5 . 120.52(9) yes
C3 . C4 . H41 . 119.8 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 119.89(9) yes
C4 . C5 . H51 . 120.1 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . C7 . 120.43(9) yes
C5 . C6 . H61 . 120.0 no
C7 . C6 . H61 . 119.6 no
C2 . C7 . C6 . 119.26(7) yes
C2 . C7 . C8 . 117.17(7) yes
C6 . C7 . C8 . 123.37(7) yes
C7 . C8 . N2 . 109.32(6) yes
C7 . C8 . C9 . 111.82(6) yes
N2 . C8 . C9 . 111.00(6) yes
C7 . C8 . O2 . 106.77(6) yes
N2 . C8 . O2 . 109.74(6) yes
C9 . C8 . O2 . 108.07(6) yes
C8 . C9 . N3 . 121.12(6) yes
C8 . C9 . O3 . 116.26(7) yes
N3 . C9 . O3 . 122.56(6) yes
N3 . C10 . C11 . 111.21(9) yes
N3 . C10 . H101 . 109.0 no
C11 . C10 . H101 . 108.8 no
N3 . C10 . H102 . 108.8 no
C11 . C10 . H102 . 109.5 no
H101 . C10 . H102 . 109.5 no
C10 . C11 . C12 . 110.71(10) yes
C10 . C11 . H111 . 108.7 no
C12 . C11 . H111 . 107.9 no
C10 . C11 . H112 . 109.9 no
C12 . C11 . H112 . 110.1 no
H111 . C11 . H112 . 109.5 no
C11 . C12 . C13 . 109.84(9) yes
C11 . C12 . H121 . 108.3 no
C13 . C12 . H121 . 108.9 no
C11 . C12 . H122 . 110.3 no
C13 . C12 . H122 . 110.1 no
H121 . C12 . H122 . 109.5 no
C12 . C13 . C14 . 111.86(9) yes
C12 . C13 . H131 . 109.4 no
C14 . C13 . H131 . 109.5 no
C12 . C13 . H132 . 108.2 no
C14 . C13 . H132 . 108.4 no
H131 . C13 . H132 . 109.5 no
C13 . C14 . N3 . 111.40(8) yes
C13 . C14 . H141 . 109.5 no
N3 . C14 . H141 . 108.7 no
C13 . C14 . H142 . 108.8 no
N3 . C14 . H142 . 109.0 no
H141 . C14 . H142 . 109.5 no
N2 . C15 . C16 . 119.01(7) yes
N2 . C15 . C20 . 121.26(7) yes
C16 . C15 . C20 . 119.67(8) yes
C15 . C16 . C17 . 120.02(9) yes
C15 . C16 . H161 . 119.3 no
C17 . C16 . H161 . 120.7 no
C16 . C17 . C18 . 120.29(10) yes
C16 . C17 . H171 . 119.7 no
C18 . C17 . H171 . 120.0 no
C17 . C18 . C19 . 119.74(9) yes
C17 . C18 . H181 . 120.0 no
C19 . C18 . H181 . 120.3 no
C18 . C19 . C20 . 120.79(10) yes
C18 . C19 . H191 . 119.6 no
C20 . C19 . H191 . 119.6 no
C19 . C20 . C15 . 119.48(9) yes
C19 . C20 . H201 . 120.8 no
C15 . C20 . H201 . 119.7 no
N22 . C21 . N21 . 116.19(7) yes
N22 . C21 . O21 . 122.26(7) yes
N21 . C21 . O21 . 121.51(7) yes
N21 . C22 . C23 . 120.70(7) yes
N21 . C22 . C27 . 118.92(7) yes
C23 . C22 . C27 . 120.38(8) yes
C22 . C23 . C24 . 119.40(9) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 120.5 no
C23 . C24 . C25 . 120.67(9) yes
C23 . C24 . H241 . 120.0 no
C25 . C24 . H241 . 119.4 no
C24 . C25 . C26 . 119.76(10) yes
C24 . C25 . H251 . 120.1 no
C26 . C25 . H251 . 120.1 no
C25 . C26 . C27 . 120.49(9) yes
C25 . C26 . H261 . 120.1 no
C27 . C26 . H261 . 119.4 no
C26 . C27 . C22 . 119.29(8) yes
C26 . C27 . C28 . 122.89(7) yes
C22 . C27 . C28 . 117.53(7) yes
C27 . C28 . N22 . 109.75(6) yes
C27 . C28 . O22 . 106.63(7) yes
N22 . C28 . O22 . 109.97(6) yes
C27 . C28 . C29 . 112.19(6) yes
N22 . C28 . C29 . 109.77(6) yes
O22 . C28 . C29 . 108.47(6) yes
C28 . C29 . N23 . 120.48(6) yes
C28 . C29 . O23 . 116.91(7) yes
N23 . C29 . O23 . 122.60(7) yes
N23 . C30 . C31 . 110.49(10) yes
N23 . C30 . H301 . 108.7 no
C31 . C30 . H301 . 109.4 no
N23 . C30 . H302 . 109.1 no
C31 . C30 . H302 . 109.7 no
H301 . C30 . H302 . 109.5 no
C30 . C31 . C32 . 110.88(10) yes
C30 . C31 . H311 . 109.1 no
C32 . C31 . H311 . 108.6 no
C30 . C31 . H312 . 108.8 no
C32 . C31 . H312 . 109.9 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . C33 . 111.17(9) yes
C31 . C32 . H321 . 108.9 no
C33 . C32 . H321 . 108.3 no
C31 . C32 . H322 . 109.2 no
C33 . C32 . H322 . 109.8 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . C34 . 111.92(11) yes
C32 . C33 . H331 . 109.9 no
C34 . C33 . H331 . 109.2 no
C32 . C33 . H332 . 107.9 no
C34 . C33 . H332 . 108.5 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . N23 . 110.61(8) yes
C33 . C34 . H341 . 109.7 no
N23 . C34 . H341 . 108.7 no
C33 . C34 . H342 . 108.9 no
N23 . C34 . H342 . 109.3 no
H341 . C34 . H342 . 109.5 no
N22 . C35 . C36 . 118.95(7) yes
N22 . C35 . C40 . 121.15(7) yes
C36 . C35 . C40 . 119.83(8) yes
C35 . C36 . C37 . 119.98(9) yes
C35 . C36 . H361 . 119.3 no
C37 . C36 . H361 . 120.7 no
C36 . C37 . C38 . 120.30(10) yes
C36 . C37 . H371 . 119.9 no
C38 . C37 . H371 . 119.8 no
C37 . C38 . C39 . 119.81(9) yes
C37 . C38 . H381 . 120.3 no
C39 . C38 . H381 . 119.9 no
C38 . C39 . C40 . 120.79(10) yes
C38 . C39 . H391 . 119.9 no
C40 . C39 . H391 . 119.3 no
C39 . C40 . C35 . 119.25(9) yes
C39 . C40 . H401 . 121.2 no
C35 . C40 . H401 . 119.6 no
C8 . O2 . H21 . 107.9 no

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
