# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_suresh
_database_code_depnum_ccdc_archive 'CCDC 1432348'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_audit_creation_date             2015-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H24 N2 O8'
_chemical_formula_sum            'C19 H24 N2 O8'
_chemical_formula_weight         408.40
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H24 N2 O8'
_chemical_oxdiff_usercomment     SURESH
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'

_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.
;
_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'
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                   7.8240(5)
_cell_length_b                   13.3590(5)
_cell_length_c                   20.5454(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2147.43(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1244
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.0680
_cell_measurement_theta_min      4.2780
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.741
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8310
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.864
_diffrn_reflns_theta_min         3.947
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3291
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -43.00  -17.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   44.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       35.6182  -57.0000 -180.0000 68

#__ type_ start__ end____ width___ exp.time_
  3 omega   26.00  103.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       35.6182   57.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
  4 omega   42.00   70.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       35.6182  -99.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00   85.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       35.6182 -125.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   39.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       35.6182  -57.0000  -90.0000 64

#__ type_ start__ end____ width___ exp.time_
  7 omega   16.00   42.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       35.6182  -57.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   52.00  109.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 57

#__ type_ start__ end____ width___ exp.time_
  9 omega   81.00  175.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega   56.00   86.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  179.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega  121.00  147.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  179.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   87.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   66.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega   52.00   78.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   84.00  140.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  153.0000 -145.0000 56

#__ type_ start__ end____ width___ exp.time_
 16 omega   42.00  134.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
 17 omega  103.00  169.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   30.0000 66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1886527000
_diffrn_orient_matrix_UB_12      -0.0174832000
_diffrn_orient_matrix_UB_13      0.0182787000
_diffrn_orient_matrix_UB_21      -0.0496809000
_diffrn_orient_matrix_UB_22      0.0045073000
_diffrn_orient_matrix_UB_23      -0.0724867000
_diffrn_orient_matrix_UB_31      0.0269921000
_diffrn_orient_matrix_UB_32      -0.1138891000
_diffrn_orient_matrix_UB_33      -0.0057053000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.673
_reflns_Friedel_fraction_full    0.926
_reflns_Friedel_fraction_max     0.881
_reflns_number_gt                2427
_reflns_number_total             3936
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 704 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.3(3)
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3936
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0380P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1372
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), N1(H1)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.6926(7) 0.1230(3) 0.2046(2) 0.0546(11) Uani 1 1 d . . . . .
C2 C 0.7844(7) 0.1791(4) 0.2504(3) 0.0634(13) Uani 1 1 d . . . . .
H2 H 0.8420 0.2363 0.2369 0.076 Uiso 1 1 calc R . . . .
C3 C 0.7911(8) 0.1516(4) 0.3143(3) 0.0731(15) Uani 1 1 d . . . . .
H3 H 0.8515 0.1901 0.3441 0.088 Uiso 1 1 calc R . . . .
C4 C 0.7074(8) 0.0661(4) 0.3343(3) 0.0740(15) Uani 1 1 d . . . . .
H4 H 0.7124 0.0460 0.3776 0.089 Uiso 1 1 calc R . . . .
C5 C 0.6159(8) 0.0106(4) 0.2894(2) 0.0654(14) Uani 1 1 d . . . . .
H5 H 0.5585 -0.0463 0.3035 0.079 Uiso 1 1 calc R . . . .
C6 C 0.6063(7) 0.0366(3) 0.2240(2) 0.0535(11) Uani 1 1 d . . . . .
C7 C 0.6725(7) 0.2536(3) 0.1212(2) 0.0593(12) Uani 1 1 d . . . . .
C8 C 0.6955(13) 0.3623(5) 0.0269(3) 0.103(3) Uani 1 1 d . . . . .
C9 C 0.8421(17) 0.4228(7) 0.0541(5) 0.182(6) Uani 1 1 d . . . . .
H9A H 0.8175 0.4410 0.0983 0.273 Uiso 1 1 calc GR . . . .
H9B H 0.8572 0.4822 0.0285 0.273 Uiso 1 1 calc GR . . . .
H9C H 0.9449 0.3835 0.0528 0.273 Uiso 1 1 calc GR . . . .
C10 C 0.5233(14) 0.4116(6) 0.0358(4) 0.145(4) Uani 1 1 d . . . . .
H10A H 0.4345 0.3638 0.0274 0.217 Uiso 1 1 calc GR . . . .
H10B H 0.5128 0.4666 0.0060 0.217 Uiso 1 1 calc GR . . . .
H10C H 0.5133 0.4358 0.0796 0.217 Uiso 1 1 calc GR . . . .
C11 C 0.7190(16) 0.3376(5) -0.0447(3) 0.158(5) Uani 1 1 d . . . . .
H11A H 0.8241 0.3017 -0.0505 0.237 Uiso 1 1 calc GR . . . .
H11B H 0.7224 0.3985 -0.0695 0.237 Uiso 1 1 calc GR . . . .
H11C H 0.6252 0.2971 -0.0593 0.237 Uiso 1 1 calc GR . . . .
C12 C 0.4993(7) -0.0228(3) 0.1757(2) 0.0535(11) Uani 1 1 d . . . . .
H12 H 0.4782 0.0206 0.1380 0.064 Uiso 1 1 calc R . . . .
C13 C 0.3255(7) -0.0505(3) 0.2046(2) 0.0619(13) Uani 1 1 d . . . . .
H13A H 0.2576 -0.0846 0.1719 0.074 Uiso 1 1 calc R . . . .
H13B H 0.3419 -0.0961 0.2408 0.074 Uiso 1 1 calc R . . . .
C14 C 0.5890(7) -0.1190(3) 0.1502(2) 0.0534(11) Uani 1 1 d . . . . .
C15 C 0.7688(8) -0.0927(3) 0.1264(3) 0.0635(14) Uani 1 1 d . . . . .
C16 C 0.8112(10) -0.2039(7) 0.2082(5) 0.150(4) Uani 1 1 d . . . . .
H16A H 0.8418 -0.1784 0.2509 0.180 Uiso 1 1 calc R . . . .
H16B H 0.8532 -0.2720 0.2047 0.180 Uiso 1 1 calc R . . . .
C17 C 0.6251(7) -0.2025(3) 0.2004(3) 0.0614(13) Uani 1 1 d . . . . .
H17A H 0.5694 -0.1878 0.2415 0.074 Uiso 1 1 calc R . . . .
H17B H 0.5842 -0.2666 0.1845 0.074 Uiso 1 1 calc R . . . .
C18 C 0.4948(8) -0.1591(3) 0.0904(3) 0.0632(13) Uani 1 1 d . . . . .
C19 C 0.5011(11) -0.2802(5) 0.0066(3) 0.107(3) Uani 1 1 d . . . . .
H19A H 0.4616 -0.2278 -0.0216 0.160 Uiso 1 1 calc GR . . . .
H19B H 0.4064 -0.3217 0.0190 0.160 Uiso 1 1 calc GR . . . .
H19C H 0.5848 -0.3199 -0.0157 0.160 Uiso 1 1 calc GR . . . .
N1 N 0.6900(6) 0.1560(3) 0.13922(19) 0.0616(11) Uani 1 1 d . . . . .
H1 H 0.7001 0.1118 0.1090 0.074 Uiso 1 1 calc R . . . .
N2 N 0.2320(7) 0.0400(4) 0.2275(2) 0.0795(14) Uani 1 1 d . . . . .
O1 O 0.6363(6) 0.3197(2) 0.15840(17) 0.0794(12) Uani 1 1 d . . . . .
O2 O 0.6964(6) 0.2623(2) 0.05808(17) 0.0787(12) Uani 1 1 d . . . . .
O3 O 0.2456(7) 0.1170(3) 0.1984(2) 0.0997(16) Uani 1 1 d . . . . .
O4 O 0.1478(10) 0.0326(5) 0.2758(3) 0.174(4) Uani 1 1 d . . . . .
O5 O 0.8038(6) -0.0341(3) 0.0851(2) 0.0855(13) Uani 1 1 d . . . . .
O6 O 0.8876(6) -0.1424(3) 0.1583(2) 0.0968(14) Uani 1 1 d . . . . .
O7 O 0.3628(6) -0.1263(3) 0.06946(19) 0.0890(13) Uani 1 1 d . . . . .
O8 O 0.5778(6) -0.2361(3) 0.06482(19) 0.0820(12) 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
C1 C2 1.400(7) . ?
C1 C6 1.395(6) . ?
C1 N1 1.414(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(6) . ?
C6 C12 1.522(7) . ?
C7 N1 1.363(6) . ?
C7 O1 1.202(6) . ?
C7 O2 1.315(6) . ?
C8 C9 1.511(13) . ?
C8 C10 1.510(12) . ?
C8 C11 1.519(9) . ?
C8 O2 1.481(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9800 . ?
C12 C13 1.530(7) . ?
C12 C14 1.555(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 N2 1.490(6) . ?
C14 C15 1.530(7) . ?
C14 C17 1.544(6) . ?
C14 C18 1.529(7) . ?
C15 O5 1.187(6) . ?
C15 O6 1.317(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.466(9) . ?
C16 O6 1.444(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O7 1.201(7) . ?
C18 O8 1.326(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 O8 1.461(7) . ?
N1 H1 0.8600 . ?
N2 O3 1.195(6) . ?
N2 O4 1.194(7) . ?

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
C2 C1 N1 118.6(4) . . ?
C6 C1 C2 119.9(4) . . ?
C6 C1 N1 121.5(4) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(5) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(5) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C12 120.7(4) . . ?
C5 C6 C1 117.2(5) . . ?
C5 C6 C12 122.0(4) . . ?
O1 C7 N1 123.6(5) . . ?
O1 C7 O2 126.6(4) . . ?
O2 C7 N1 109.8(4) . . ?
C9 C8 C11 112.5(8) . . ?
C10 C8 C9 113.5(7) . . ?
C10 C8 C11 108.6(8) . . ?
O2 C8 C9 108.6(7) . . ?
O2 C8 C10 110.2(6) . . ?
O2 C8 C11 102.9(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12 107.4 . . ?
C6 C12 C13 111.2(4) . . ?
C6 C12 C14 113.7(4) . . ?
C13 C12 H12 107.4 . . ?
C13 C12 C14 109.3(4) . . ?
C14 C12 H12 107.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N2 C13 C12 111.3(4) . . ?
N2 C13 H13A 109.4 . . ?
N2 C13 H13B 109.4 . . ?
C15 C14 C12 109.4(4) . . ?
C15 C14 C17 102.2(4) . . ?
C17 C14 C12 117.1(4) . . ?
C18 C14 C12 110.0(4) . . ?
C18 C14 C15 105.4(4) . . ?
C18 C14 C17 111.8(4) . . ?
O5 C15 C14 126.3(6) . . ?
O5 C15 O6 121.7(6) . . ?
O6 C15 C14 112.0(4) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
O6 C16 H16A 109.9 . . ?
O6 C16 H16B 109.9 . . ?
O6 C16 C17 109.0(6) . . ?
C14 C17 H17A 110.7 . . ?
C14 C17 H17B 110.7 . . ?
C16 C17 C14 105.3(5) . . ?
C16 C17 H17A 110.7 . . ?
C16 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
O7 C18 C14 125.1(5) . . ?
O7 C18 O8 124.1(5) . . ?
O8 C18 C14 110.8(5) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C19 H19A 109.5 . . ?
O8 C19 H19B 109.5 . . ?
O8 C19 H19C 109.5 . . ?
C1 N1 H1 118.0 . . ?
C7 N1 C1 123.9(4) . . ?
C7 N1 H1 118.0 . . ?
O3 N2 C13 119.8(5) . . ?
O4 N2 C13 117.8(5) . . ?
O4 N2 O3 122.4(6) . . ?
C7 O2 C8 120.4(4) . . ?
C15 O6 C16 110.4(5) . . ?
C18 O8 C19 115.9(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
