# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1867489'
loop_
_audit_author_name
_audit_author_address
'Swapandeep Singh Chimni'
;Guru Nanak Dev University Amritsar
India
;
_audit_update_record             
;
2019-08-06 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 N2 O7'
_chemical_formula_sum            'C32 H32 N2 O7'
_chemical_formula_weight         556.60

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.000(5)
_cell_length_b                   13.405(5)
_cell_length_c                   17.492(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3048(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9680
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      21.51

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   
'SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction '
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51490
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.952
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6893
_reflns_number_gt                4674
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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     
'w=1/[σ²(Fo²)+(0.1430P)²+0.1793P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1654 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.6(6)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         6893
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.2191
_refine_ls_wR_factor_gt          0.1851
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4112(14) 0.7506(8) 0.4585(6) 0.237(9) Uani 1 1 d . . . . .
H1 H 0.418231 0.737065 0.510366 0.284 Uiso 1 1 calc R U . . .
C2 C 0.4517(18) 0.8389(10) 0.4268(8) 0.309(13) Uani 1 1 d . . . . .
H2 H 0.488296 0.882585 0.457877 0.371 Uiso 1 1 calc R U . . .
C3 C 0.4383(9) 0.8615(8) 0.3521(9) 0.191(6) Uani 1 1 d . . . . .
H3 H 0.459988 0.922517 0.332545 0.229 Uiso 1 1 calc R U . . .
C4 C 0.3945(8) 0.7957(7) 0.3085(5) 0.137(3) Uani 1 1 d . . . . .
H4 H 0.389914 0.807947 0.256238 0.164 Uiso 1 1 calc R U . . .
C5 C 0.3548(6) 0.7087(5) 0.3373(4) 0.108(2) Uani 1 1 d . . . . .
H5 H 0.322026 0.663884 0.304805 0.130 Uiso 1 1 calc R U . . .
C6 C 0.3632(4) 0.6877(3) 0.4129(3) 0.0811(15) Uani 1 1 d . . . . .
C7 C 0.2047(3) 0.4885(3) 0.4659(3) 0.0591(10) Uani 1 1 d . . . . .
C8 C 0.1008(3) 0.4423(4) 0.4668(4) 0.0816(14) Uani 1 1 d . . . . .
H8A H 0.109126 0.370477 0.463646 0.098 Uiso 1 1 calc R U . . .
H8B H 0.069133 0.456871 0.515761 0.098 Uiso 1 1 calc R U . . .
C9 C 0.0302(6) 0.4733(7) 0.4067(6) 0.149(4) Uani 1 1 d . . . . .
H9A H -0.034180 0.439077 0.412705 0.223 Uiso 1 1 calc R U . . .
H9B H 0.019026 0.543966 0.409966 0.223 Uiso 1 1 calc R U . . .
H9C H 0.059142 0.457306 0.357691 0.223 Uiso 1 1 calc R U . . .
C10 C 0.2967(3) 0.4516(3) 0.4977(2) 0.0483(8) Uani 1 1 d . . . . .
C11 C 0.3673(3) 0.5238(3) 0.4819(2) 0.0532(9) Uani 1 1 d . . . . .
C12 C 0.5382(4) 0.4969(5) 0.4463(4) 0.0897(17) Uani 1 1 d . . . . .
C13 C 0.6451(4) 0.5026(8) 0.4763(5) 0.140(3) Uani 1 1 d . . . . .
H13A H 0.643788 0.527646 0.527749 0.210 Uiso 1 1 calc R U . . .
H13B H 0.675366 0.437347 0.475857 0.210 Uiso 1 1 calc R U . . .
H13C H 0.684972 0.546645 0.444784 0.210 Uiso 1 1 calc R U . . .
C14 C 0.3145(3) 0.3565(3) 0.54106(19) 0.0448(8) Uani 1 1 d . . . . .
H14 H 0.250607 0.317821 0.540466 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3976(3) 0.2957(3) 0.5014(2) 0.0489(8) Uani 1 1 d . . . . .
C16 C 0.3706(3) 0.2375(3) 0.4315(2) 0.0471(8) Uani 1 1 d . . . . .
C17 C 0.2707(3) 0.2149(3) 0.4124(2) 0.0505(8) Uani 1 1 d . . . . .
H17 H 0.217452 0.238479 0.442976 0.061 Uiso 1 1 calc R U . . .
C18 C 0.2474(3) 0.1572(3) 0.3480(2) 0.0520(9) Uani 1 1 d . . . . .
C19 C 0.1446(3) 0.1354(4) 0.3266(3) 0.0702(12) Uani 1 1 d . . . . .
H19 H 0.090447 0.159970 0.355799 0.084 Uiso 1 1 calc R U . . .
C20 C 0.1248(4) 0.0790(4) 0.2642(3) 0.0800(15) Uani 1 1 d . . . . .
H20 H 0.056922 0.065863 0.250617 0.096 Uiso 1 1 calc R U . . .
C21 C 0.2035(4) 0.0407(4) 0.2202(3) 0.0745(13) Uani 1 1 d . . . . .
H21 H 0.188449 0.001390 0.177899 0.089 Uiso 1 1 calc R U . . .
C22 C 0.3031(4) 0.0602(4) 0.2386(2) 0.0701(12) Uani 1 1 d . . . . .
H22 H 0.355449 0.033867 0.208473 0.084 Uiso 1 1 calc R U . . .
C23 C 0.3283(3) 0.1193(3) 0.3020(2) 0.0534(9) Uani 1 1 d . . . . .
C24 C 0.4310(3) 0.1437(3) 0.3236(2) 0.0635(11) Uani 1 1 d . . . . .
H24 H 0.485309 0.119804 0.294253 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4513(3) 0.2004(3) 0.3851(2) 0.0582(10) Uani 1 1 d . . . . .
H25 H 0.519198 0.215429 0.397319 0.070 Uiso 1 1 calc R U . . .
C26 C 0.3445(3) 0.3754(3) 0.6246(2) 0.0495(8) Uani 1 1 d . . . . .
H26 H 0.412028 0.407909 0.626199 0.059 Uiso 1 1 calc R U . . .
C27 C 0.3501(3) 0.2780(3) 0.6672(2) 0.0614(10) Uani 1 1 d . . . . .
C28 C 0.4071(7) 0.1982(6) 0.7811(4) 0.122(3) Uani 1 1 d . . . . .
H28A H 0.340175 0.171638 0.794934 0.147 Uiso 1 1 calc R U . . .
H28B H 0.442655 0.148176 0.750967 0.147 Uiso 1 1 calc R U . . .
C29 C 0.4611(10) 0.2174(8) 0.8447(6) 0.183(5) Uani 1 1 d . . . . .
H29A H 0.469019 0.157108 0.873733 0.275 Uiso 1 1 calc R U . . .
H29B H 0.527696 0.242693 0.830970 0.275 Uiso 1 1 calc R U . . .
H29C H 0.425376 0.266118 0.874869 0.275 Uiso 1 1 calc R U . . .
C30 C 0.2665(3) 0.4424(4) 0.6610(2) 0.0623(10) Uani 1 1 d . . . . .
C31 C 0.2406(8) 0.5970(10) 0.7239(9) 0.193(6) Uani 1 1 d . . . . .
H31A H 0.177231 0.565416 0.740392 0.232 Uiso 1 1 calc R U . . .
H31B H 0.272903 0.627319 0.768145 0.232 Uiso 1 1 calc R U . . .
C32 C 0.2193(12) 0.6690(14) 0.6702(16) 0.320(16) Uani 1 1 d . . . . .
H32A H 0.174106 0.718002 0.691971 0.481 Uiso 1 1 calc R U . . .
H32B H 0.282110 0.700425 0.654453 0.481 Uiso 1 1 calc R U . . .
H32C H 0.186701 0.638692 0.626776 0.481 Uiso 1 1 calc R U . . .
N1 N 0.2187(3) 0.5764(3) 0.4327(3) 0.0734(11) Uani 1 1 d . . . . .
N2 N 0.3202(3) 0.5983(3) 0.4433(2) 0.0683(10) Uani 1 1 d . . . . .
O1 O 0.4692(2) 0.5303(2) 0.50160(17) 0.0680(8) Uani 1 1 d . . . . .
O2 O 0.5105(3) 0.4699(4) 0.3858(3) 0.1108(15) Uani 1 1 d . . . . .
O3 O 0.1768(3) 0.4251(3) 0.6631(2) 0.0937(12) Uani 1 1 d . . . . .
O4 O 0.3090(3) 0.5229(3) 0.6908(3) 0.1154(16) Uani 1 1 d . . . . .
O004 O 0.3196(4) 0.2003(3) 0.6435(2) 0.0940(12) Uani 1 1 d . . . . .
O5 O 0.3935(3) 0.2898(3) 0.73497(17) 0.0821(10) Uani 1 1 d . . . . .
O6 O 0.4866(2) 0.2977(2) 0.52408(16) 0.0658(8) 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 C6 1.318(9) . ?
C1 C2 1.409(14) . ?
C1 H1 0.9300 . ?
C2 C3 1.352(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.298(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.358(8) . ?
C5 H5 0.9300 . ?
C6 N2 1.424(6) . ?
C7 N1 1.326(6) . ?
C7 C10 1.409(5) . ?
C7 C8 1.486(6) . ?
C8 C9 1.457(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.362(5) . ?
C10 C14 1.501(5) . ?
C11 N2 1.353(5) . ?
C11 O1 1.371(5) . ?
C12 O2 1.175(8) . ?
C12 O1 1.394(7) . ?
C12 C13 1.487(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.521(5) . ?
C14 C26 1.533(5) . ?
C14 H14 0.9800 . ?
C15 O6 1.223(4) . ?
C15 C16 1.492(5) . ?
C16 C17 1.375(5) . ?
C16 C25 1.417(5) . ?
C17 C18 1.401(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.417(6) . ?
C18 C23 1.417(5) . ?
C19 C20 1.354(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.358(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.403(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.425(6) . ?
C24 C25 1.343(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C30 1.496(6) . ?
C26 C27 1.506(6) . ?
C26 H26 0.9800 . ?
C27 O004 1.188(5) . ?
C27 O5 1.323(5) . ?
C28 C29 1.341(11) . ?
C28 O5 1.481(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O3 1.190(5) . ?
C30 O4 1.319(6) . ?
C31 C32 1.37(3) . ?
C31 O4 1.454(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N1 N2 1.365(5) . ?

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
C6 C1 C2 118.5(9) . . ?
C6 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
C3 C2 C1 121.4(10) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 118.2(8) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 121.8(9) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 120.3(7) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C1 C6 C5 119.7(6) . . ?
C1 C6 N2 119.9(5) . . ?
C5 C6 N2 120.4(5) . . ?
N1 C7 C10 111.6(4) . . ?
N1 C7 C8 120.0(4) . . ?
C10 C7 C8 128.4(4) . . ?
C9 C8 C7 116.5(5) . . ?
C9 C8 H8A 108.2 . . ?
C7 C8 H8A 108.2 . . ?
C9 C8 H8B 108.2 . . ?
C7 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C7 104.0(3) . . ?
C11 C10 C14 127.0(3) . . ?
C7 C10 C14 129.0(3) . . ?
N2 C11 C10 108.7(3) . . ?
N2 C11 O1 121.1(3) . . ?
C10 C11 O1 130.2(3) . . ?
O2 C12 O1 121.8(5) . . ?
O2 C12 C13 128.3(7) . . ?
O1 C12 C13 109.8(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C15 109.6(3) . . ?
C10 C14 C26 112.4(3) . . ?
C15 C14 C26 110.0(3) . . ?
C10 C14 H14 108.3 . . ?
C15 C14 H14 108.3 . . ?
C26 C14 H14 108.3 . . ?
O6 C15 C16 120.0(3) . . ?
O6 C15 C14 120.8(3) . . ?
C16 C15 C14 119.2(3) . . ?
C17 C16 C25 118.9(3) . . ?
C17 C16 C15 122.4(3) . . ?
C25 C16 C15 118.6(3) . . ?
C16 C17 C18 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 122.0(3) . . ?
C17 C18 C23 119.6(3) . . ?
C19 C18 C23 118.5(4) . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 121.1(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.2(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 118.5(4) . . ?
C22 C23 C24 123.9(4) . . ?
C18 C23 C24 117.6(3) . . ?
C25 C24 C23 121.7(4) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C16 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
C16 C25 H25 119.6 . . ?
C30 C26 C27 110.0(3) . . ?
C30 C26 C14 109.4(3) . . ?
C27 C26 C14 109.9(3) . . ?
C30 C26 H26 109.2 . . ?
C27 C26 H26 109.2 . . ?
C14 C26 H26 109.2 . . ?
O004 C27 O5 124.0(4) . . ?
O004 C27 C26 124.9(4) . . ?
O5 C27 C26 111.1(4) . . ?
C29 C28 O5 110.8(7) . . ?
C29 C28 H28A 109.5 . . ?
O5 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
O5 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 O4 123.9(4) . . ?
O3 C30 C26 124.1(4) . . ?
O4 C30 C26 112.1(4) . . ?
C32 C31 O4 109.3(14) . . ?
C32 C31 H31A 109.8 . . ?
O4 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
O4 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C7 N1 N2 105.3(3) . . ?
C11 N2 N1 110.3(3) . . ?
C11 N2 C6 129.0(4) . . ?
N1 N2 C6 120.7(4) . . ?
C11 O1 C12 115.3(4) . . ?
C30 O4 C31 117.4(5) . . ?
C27 O5 C28 116.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 3(3) . . . . ?
C1 C2 C3 C4 -6(3) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C3 C4 C5 C6 -1.9(15) . . . . ?
C2 C1 C6 C5 1(2) . . . . ?
C2 C1 C6 N2 -179.2(16) . . . . ?
C4 C5 C6 C1 -1.1(14) . . . . ?
C4 C5 C6 N2 178.7(7) . . . . ?
N1 C7 C8 C9 24.4(8) . . . . ?
C10 C7 C8 C9 -156.6(6) . . . . ?
N1 C7 C10 C11 0.4(5) . . . . ?
C8 C7 C10 C11 -178.7(5) . . . . ?
N1 C7 C10 C14 178.9(4) . . . . ?
C8 C7 C10 C14 -0.2(7) . . . . ?
C7 C10 C11 N2 -0.1(4) . . . . ?
C14 C10 C11 N2 -178.6(3) . . . . ?
C7 C10 C11 O1 177.2(4) . . . . ?
C14 C10 C11 O1 -1.3(7) . . . . ?
C11 C10 C14 C15 -58.7(5) . . . . ?
C7 C10 C14 C15 123.1(4) . . . . ?
C11 C10 C14 C26 63.9(5) . . . . ?
C7 C10 C14 C26 -114.2(4) . . . . ?
C10 C14 C15 O6 98.5(4) . . . . ?
C26 C14 C15 O6 -25.5(5) . . . . ?
C10 C14 C15 C16 -78.1(4) . . . . ?
C26 C14 C15 C16 157.9(3) . . . . ?
O6 C15 C16 C17 165.9(4) . . . . ?
C14 C15 C16 C17 -17.4(5) . . . . ?
O6 C15 C16 C25 -11.2(6) . . . . ?
C14 C15 C16 C25 165.5(3) . . . . ?
C25 C16 C17 C18 -0.6(6) . . . . ?
C15 C16 C17 C18 -177.8(3) . . . . ?
C16 C17 C18 C19 -178.5(4) . . . . ?
C16 C17 C18 C23 1.3(6) . . . . ?
C17 C18 C19 C20 -179.7(5) . . . . ?
C23 C18 C19 C20 0.5(7) . . . . ?
C18 C19 C20 C21 0.6(9) . . . . ?
C19 C20 C21 C22 -0.9(9) . . . . ?
C20 C21 C22 C23 0.0(8) . . . . ?
C21 C22 C23 C18 1.2(7) . . . . ?
C21 C22 C23 C24 -179.0(5) . . . . ?
C17 C18 C23 C22 178.9(4) . . . . ?
C19 C18 C23 C22 -1.4(6) . . . . ?
C17 C18 C23 C24 -1.0(6) . . . . ?
C19 C18 C23 C24 178.8(4) . . . . ?
C22 C23 C24 C25 -179.7(4) . . . . ?
C18 C23 C24 C25 0.1(6) . . . . ?
C23 C24 C25 C16 0.6(7) . . . . ?
C17 C16 C25 C24 -0.3(6) . . . . ?
C15 C16 C25 C24 176.9(4) . . . . ?
C10 C14 C26 C30 53.0(4) . . . . ?
C15 C14 C26 C30 175.3(3) . . . . ?
C10 C14 C26 C27 173.9(3) . . . . ?
C15 C14 C26 C27 -63.8(4) . . . . ?
C30 C26 C27 O004 109.1(5) . . . . ?
C14 C26 C27 O004 -11.4(6) . . . . ?
C30 C26 C27 O5 -70.9(5) . . . . ?
C14 C26 C27 O5 168.6(3) . . . . ?
C27 C26 C30 O3 -65.1(6) . . . . ?
C14 C26 C30 O3 55.8(6) . . . . ?
C27 C26 C30 O4 114.9(5) . . . . ?
C14 C26 C30 O4 -124.3(4) . . . . ?
C10 C7 N1 N2 -0.5(5) . . . . ?
C8 C7 N1 N2 178.6(5) . . . . ?
C10 C11 N2 N1 -0.2(5) . . . . ?
O1 C11 N2 N1 -177.9(4) . . . . ?
C10 C11 N2 C6 -178.0(5) . . . . ?
O1 C11 N2 C6 4.4(7) . . . . ?
C7 N1 N2 C11 0.5(5) . . . . ?
C7 N1 N2 C6 178.5(4) . . . . ?
C1 C6 N2 C11 -57.8(12) . . . . ?
C5 C6 N2 C11 122.3(6) . . . . ?
C1 C6 N2 N1 124.6(11) . . . . ?
C5 C6 N2 N1 -55.3(8) . . . . ?
N2 C11 O1 C12 -87.1(5) . . . . ?
C10 C11 O1 C12 95.9(5) . . . . ?
O2 C12 O1 C11 3.6(8) . . . . ?
C13 C12 O1 C11 -176.8(5) . . . . ?
O3 C30 O4 C31 -3.7(12) . . . . ?
C26 C30 O4 C31 176.3(9) . . . . ?
C32 C31 O4 C30 -94.6(12) . . . . ?
O004 C27 O5 C28 2.3(8) . . . . ?
C26 C27 O5 C28 -177.7(5) . . . . ?
C29 C28 O5 C27 173.6(8) . . . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.078

