# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_6jula
_database_code_depnum_ccdc_archive 'CCDC 2109526'
loop_
_audit_author_name
_audit_author_address
'Dr. Bholey Singh'
;Bhaskaracharya College of Applied Sciences, University of Delhi, New Delhi
India
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C17 H19 N O7), 2(O), 2(H2 O)'
_chemical_formula_sum            'C68 H80 N4 O32'
_chemical_formula_weight         1465.36
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   46.814(6)
_cell_length_b                   5.8604(8)
_cell_length_c                   12.4797(16)
_cell_angle_alpha                90
_cell_angle_beta                 105.085(7)
_cell_angle_gamma                90
_cell_volume                     3305.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23257
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      29.389
_cell_measurement_theta_min      3.330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27541
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.791
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5353
_reflns_number_total             6252
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         6252
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+2.5939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0990
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C30(H30), C29(H29), C15(H15), C14(H14), C12(H12), C33(H33),
 C13(H13), C31(H31), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C8(H8A,H8B), C17(H17A,H17B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C22(H22), C11(H11), C5(H5), C28(H28), C3(H3), C2(H2), C18(H18),
 C1(H1), C19(H19), C23(H23), C20(H20)
2.d Idealised tetrahedral OH refined as rotating group:
 O006(H006), O008(H008), O009(H009), O00C(H00C), O00D(H00D)
;
_atom_sites_solution_hydrogens   mixed
_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
O4 O 0.57610(5) 0.3921(4) 0.4539(2) 0.0218(6) Uani 1 1 d . . . . .
O1 O 0.39891(5) 0.5277(4) 0.11126(19) 0.0210(6) Uani 1 1 d . . . . .
O003 O 0.42846(6) 0.0172(4) 0.0038(2) 0.0247(6) Uani 1 1 d . . . . .
O2 O 0.35551(5) 0.5580(4) -0.2956(2) 0.0229(6) Uani 1 1 d . . . . .
O5 O 0.64540(5) 0.0875(4) 0.8041(2) 0.0231(6) Uani 1 1 d . . . . .
O006 O 0.48071(5) 0.2127(4) 0.1509(2) 0.0221(6) Uani 1 1 d . . . . .
H006 H 0.492665 0.213732 0.211969 0.033 Uiso 1 1 calc R U . . .
O6 O 0.69746(5) 0.7237(4) 0.7567(2) 0.0230(6) Uani 1 1 d . . . . .
O008 O 0.45738(5) 0.6706(4) 0.1650(2) 0.0231(6) Uani 1 1 d . . . . .
H008 H 0.475265 0.691586 0.187442 0.035 Uiso 1 1 calc R U . . .
O009 O 0.53117(6) 0.1201(5) 0.3056(2) 0.0277(6) Uani 1 1 d . . . . .
H009 H 0.531974 0.150757 0.370398 0.042 Uiso 1 1 calc R U . . .
O3 O 0.30190(5) -0.0775(4) -0.2622(2) 0.0237(6) Uani 1 1 d . . . . .
O00B O 0.62516(6) -0.0351(5) 0.3863(2) 0.0287(6) Uani 1 1 d . . . . .
O00C O 0.57212(7) -0.0898(5) 0.2088(2) 0.0301(6) Uani 1 1 d . . . . .
H00C H 0.571899 -0.070010 0.143494 0.045 Uiso 1 1 calc R U . . .
O00D O 0.42780(6) 0.7336(4) 0.3917(2) 0.0277(6) Uani 1 1 d . . . . .
H00D H 0.425232 0.619724 0.426223 0.042 Uiso 1 1 calc R U . . .
O00E O 0.51747(6) 0.6705(5) 0.2452(2) 0.0307(6) Uani 1 1 d . . . . .
N1 N 0.32409(6) 0.2501(5) -0.3024(2) 0.0158(6) Uani 1 1 d . . . . .
N2 N 0.67589(6) 0.3982(5) 0.8038(2) 0.0159(6) Uani 1 1 d . . . . .
C21 C 0.69416(7) 0.3727(6) 0.9152(3) 0.0166(8) Uani 1 1 d . . . . .
C24 C 0.67942(8) 0.5730(6) 0.7317(3) 0.0163(7) Uani 1 1 d . . . . .
C6 C 0.27063(8) 0.5033(6) -0.5456(3) 0.0198(8) Uani 1 1 d . . . . .
H6 H 0.259058 0.633569 -0.564341 0.024 Uiso 1 1 calc R U . . .
C22 C 0.71154(7) 0.1789(6) 0.9420(3) 0.0181(8) Uani 1 1 d . . . . .
H22 H 0.711259 0.066493 0.889120 0.022 Uiso 1 1 calc R U . . .
C4 C 0.30576(7) 0.2808(6) -0.4133(3) 0.0151(7) Uani 1 1 d . . . . .
C11 C 0.38314(7) 0.4012(6) -0.0692(3) 0.0196(8) Uani 1 1 d . . . . .
H11 H 0.389837 0.535068 -0.094506 0.024 Uiso 1 1 calc R U . . .
C16 C 0.41694(7) 0.5059(6) 0.2229(3) 0.0179(8) Uani 1 1 d . . . . .
H16 H 0.410714 0.370823 0.257217 0.022 Uiso 1 1 calc R U . . .
C10 C 0.34751(7) 0.3907(6) -0.2520(3) 0.0170(8) Uani 1 1 d . . . . .
C9 C 0.36064(7) 0.2974(6) -0.1388(3) 0.0181(8) Uani 1 1 d . . . . .
C5 C 0.28877(7) 0.4776(6) -0.4391(3) 0.0174(7) Uani 1 1 d . . . . .
H5 H 0.289560 0.590072 -0.385881 0.021 Uiso 1 1 calc R U . . .
C27 C 0.65302(7) 0.2481(6) 0.7566(3) 0.0160(7) Uani 1 1 d . . . . .
C26 C 0.64035(7) 0.3257(6) 0.6400(3) 0.0167(7) Uani 1 1 d . . . . .
C28 C 0.61771(7) 0.2169(6) 0.5740(3) 0.0181(8) Uani 1 1 d . . . . .
H28 H 0.609948 0.093275 0.603730 0.022 Uiso 1 1 calc R U . . .
C3 C 0.30508(7) 0.1115(6) -0.4915(3) 0.0183(8) Uani 1 1 d . . . . .
H3 H 0.316617 -0.018950 -0.472959 0.022 Uiso 1 1 calc R U . . .
C2 C 0.28701(8) 0.1395(6) -0.5973(3) 0.0196(8) Uani 1 1 d . . . . .
H2 H 0.286380 0.027614 -0.650682 0.024 Uiso 1 1 calc R U . . .
C18 C 0.72957(8) 0.3237(7) 1.1277(3) 0.0220(8) Uani 1 1 d . . . . .
H18 H 0.741506 0.306891 1.199483 0.026 Uiso 1 1 calc R U . . .
C30 C 0.59711(8) 0.0615(6) 0.3841(3) 0.0199(8) Uani 1 1 d . . . . .
H30 H 0.585865 -0.046120 0.417295 0.024 Uiso 1 1 calc R U . . .
C1 C 0.26981(8) 0.3341(6) -0.6242(3) 0.0200(8) Uani 1 1 d . . . . .
H1 H 0.257599 0.351391 -0.695512 0.024 Uiso 1 1 calc R U . . .
C7 C 0.32077(8) 0.0655(6) -0.2343(3) 0.0188(8) Uani 1 1 d . . . . .
C25 C 0.65728(8) 0.5346(6) 0.6212(3) 0.0185(8) Uani 1 1 d . . . . .
H25A H 0.644208 0.664896 0.600834 0.022 Uiso 1 1 calc R U . . .
H25B H 0.667217 0.507759 0.563132 0.022 Uiso 1 1 calc R U . . .
C19 C 0.71209(8) 0.5165(7) 1.0999(3) 0.0233(8) Uani 1 1 d . . . . .
H19 H 0.712457 0.628696 1.152950 0.028 Uiso 1 1 calc R U . . .
C29 C 0.60361(7) 0.2763(6) 0.4555(3) 0.0176(8) Uani 1 1 d . . . . .
H29 H 0.616592 0.378242 0.427415 0.021 Uiso 1 1 calc R U . . .
C23 C 0.72943(7) 0.1561(6) 1.0497(3) 0.0207(8) Uani 1 1 d . . . . .
H23 H 0.741322 0.027648 1.069230 0.025 Uiso 1 1 calc R U . . .
C8 C 0.34410(8) 0.0857(6) -0.1265(3) 0.0207(8) Uani 1 1 d . . . . .
H8A H 0.335211 0.099094 -0.064725 0.025 Uiso 1 1 calc R U . . .
H8B H 0.357103 -0.045940 -0.114565 0.025 Uiso 1 1 calc R U . . .
C20 C 0.69394(8) 0.5430(6) 0.9927(3) 0.0205(8) Uani 1 1 d . . . . .
H20 H 0.681998 0.671224 0.973408 0.025 Uiso 1 1 calc R U . . .
C15 C 0.44907(8) 0.4793(6) 0.2216(3) 0.0189(7) Uani 1 1 d . . . . .
H15 H 0.461533 0.474294 0.297949 0.023 Uiso 1 1 calc R U . . .
C14 C 0.45169(7) 0.2543(6) 0.1637(3) 0.0189(8) Uani 1 1 d . . . . .
H14 H 0.446652 0.130307 0.208237 0.023 Uiso 1 1 calc R U . . .
C12 C 0.39898(8) 0.3260(6) 0.0459(3) 0.0186(8) Uani 1 1 d . . . . .
H12 H 0.387944 0.203412 0.070477 0.022 Uiso 1 1 calc R U . . .
C17 C 0.41015(8) 0.7183(6) 0.2811(3) 0.0223(8) Uani 1 1 d . . . . .
H17A H 0.413508 0.852053 0.240213 0.027 Uiso 1 1 calc R U . . .
H17B H 0.389442 0.716912 0.281279 0.027 Uiso 1 1 calc R U . . .
C33 C 0.56071(8) 0.4635(7) 0.3433(3) 0.0226(8) Uani 1 1 d . . . . .
H33 H 0.573663 0.562528 0.313485 0.027 Uiso 1 1 calc R U . . .
C13 C 0.43035(8) 0.2448(6) 0.0484(3) 0.0197(8) Uani 1 1 d . . . . .
H13 H 0.438085 0.344655 -0.000465 0.024 Uiso 1 1 calc R U . . .
C31 C 0.57945(8) 0.1192(7) 0.2681(3) 0.0232(8) Uani 1 1 d . . . . .
H31 H 0.591950 0.209497 0.232099 0.028 Uiso 1 1 calc R U . . .
C32 C 0.55213(8) 0.2579(6) 0.2687(3) 0.0227(8) Uani 1 1 d . . . . .
H32 H 0.542974 0.310593 0.193042 0.027 Uiso 1 1 calc R U . . .
C34 C 0.53390(8) 0.5975(7) 0.3527(3) 0.0285(9) Uani 1 1 d . . . . .
H34A H 0.521512 0.502941 0.385930 0.034 Uiso 1 1 calc R U . . .
H34B H 0.540127 0.729251 0.400070 0.034 Uiso 1 1 calc R U . . .
O7 O 0.500000 0.4584(8) 0.000000 0.0507(12) Uani 1 2 d S T P . .
O8 O 0.46942(8) 1.0895(6) 0.4640(3) 0.0468(9) Uani 1 1 d . . . . .
O9 O 0.500000 0.9139(8) 0.000000 0.0630(16) Uani 1 2 d S T P . .
H00E H 0.5288(11) 0.820(10) 0.235(4) 0.067(17) Uiso 1 1 d . . . . .
H003 H 0.4348(12) -0.099(11) 0.058(5) 0.078(19) Uiso 1 1 d . . . . .
H8C H 0.475(11) 1.13(11) 0.40(4) 1.1(5) Uiso 1 1 d . . . . .
H8D H 0.4605(18) 0.961(17) 0.441(7) 0.13(3) Uiso 1 1 d . . . . .
H00B H 0.6218(11) -0.149(9) 0.346(4) 0.050(16) Uiso 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
O4 C29 1.451(4) . ?
O4 C33 1.443(4) . ?
O1 C16 1.434(4) . ?
O1 C12 1.437(4) . ?
O003 C13 1.439(4) . ?
O003 H003 0.95(6) . ?
O2 C10 1.226(4) . ?
O5 C27 1.214(4) . ?
O006 H006 0.8200 . ?
O006 C14 1.430(4) . ?
O6 C24 1.205(4) . ?
O008 H008 0.8200 . ?
O008 C15 1.432(4) . ?
O009 H009 0.8200 . ?
O009 C32 1.436(4) . ?
O3 C7 1.202(4) . ?
O00B C30 1.424(4) . ?
O00B H00B 0.82(5) . ?
O00C H00C 0.8200 . ?
O00C C31 1.426(5) . ?
O00D H00D 0.8200 . ?
O00D C17 1.415(4) . ?
O00E C34 1.428(4) . ?
O00E H00E 1.05(6) . ?
N1 C4 1.438(4) . ?
N1 C10 1.385(4) . ?
N1 C7 1.409(5) . ?
N2 C21 1.438(4) . ?
N2 C24 1.402(4) . ?
N2 C27 1.392(4) . ?
C21 C22 1.386(5) . ?
C21 C20 1.391(5) . ?
C24 C25 1.511(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.386(5) . ?
C6 C1 1.388(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.393(5) . ?
C4 C5 1.390(5) . ?
C4 C3 1.386(5) . ?
C11 H11 0.9300 . ?
C11 C9 1.325(5) . ?
C11 C12 1.501(5) . ?
C16 H16 0.9800 . ?
C16 C15 1.517(5) . ?
C16 C17 1.516(5) . ?
C10 C9 1.491(5) . ?
C9 C8 1.491(5) . ?
C5 H5 0.9300 . ?
C27 C26 1.492(5) . ?
C26 C28 1.325(5) . ?
C26 C25 1.510(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.494(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.380(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.386(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(5) . ?
C18 C23 1.381(5) . ?
C30 H30 0.9800 . ?
C30 C29 1.527(5) . ?
C30 C31 1.507(5) . ?
C1 H1 0.9300 . ?
C7 C8 1.501(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C20 1.395(5) . ?
C29 H29 0.9800 . ?
C23 H23 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C20 H20 0.9300 . ?
C15 H15 0.9800 . ?
C15 C14 1.523(5) . ?
C14 H14 0.9800 . ?
C14 C13 1.525(5) . ?
C12 H12 0.9800 . ?
C12 C13 1.536(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C33 H33 0.9800 . ?
C33 C32 1.511(5) . ?
C33 C34 1.511(5) . ?
C13 H13 0.9800 . ?
C31 H31 0.9800 . ?
C31 C32 1.517(5) . ?
C32 H32 0.9800 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
O8 H8C 0.9(5) . ?
O8 H8D 0.88(10) . ?

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
C33 O4 C29 111.7(3) . . ?
C16 O1 C12 113.0(3) . . ?
C13 O003 H003 114(4) . . ?
C14 O006 H006 109.5 . . ?
C15 O008 H008 109.5 . . ?
C32 O009 H009 109.5 . . ?
C30 O00B H00B 106(3) . . ?
C31 O00C H00C 109.5 . . ?
C17 O00D H00D 109.5 . . ?
C34 O00E H00E 101(3) . . ?
C10 N1 C4 124.5(3) . . ?
C10 N1 C7 112.5(3) . . ?
C7 N1 C4 123.0(3) . . ?
C24 N2 C21 123.8(3) . . ?
C27 N2 C21 122.8(3) . . ?
C27 N2 C24 113.3(3) . . ?
C22 C21 N2 118.8(3) . . ?
C22 C21 C20 122.0(3) . . ?
C20 C21 N2 119.1(3) . . ?
O6 C24 N2 124.1(3) . . ?
O6 C24 C25 127.8(3) . . ?
N2 C24 C25 108.0(3) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C1 119.8(3) . . ?
C1 C6 H6 120.1 . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.6(3) . . ?
C23 C22 H22 120.7 . . ?
C5 C4 N1 119.3(3) . . ?
C3 C4 N1 119.1(3) . . ?
C3 C4 C5 121.6(3) . . ?
C9 C11 H11 116.5 . . ?
C9 C11 C12 127.0(3) . . ?
C12 C11 H11 116.5 . . ?
O1 C16 H16 109.3 . . ?
O1 C16 C15 109.5(3) . . ?
O1 C16 C17 104.4(3) . . ?
C15 C16 H16 109.3 . . ?
C17 C16 H16 109.3 . . ?
C17 C16 C15 114.9(3) . . ?
O2 C10 N1 124.9(3) . . ?
O2 C10 C9 128.0(3) . . ?
N1 C10 C9 107.1(3) . . ?
C11 C9 C10 120.9(3) . . ?
C11 C9 C8 131.3(3) . . ?
C10 C9 C8 107.8(3) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
O5 C27 N2 125.0(3) . . ?
O5 C27 C26 128.3(3) . . ?
N2 C27 C26 106.7(3) . . ?
C27 C26 C25 107.9(3) . . ?
C28 C26 C27 120.7(3) . . ?
C28 C26 C25 131.4(3) . . ?
C26 C28 H28 117.3 . . ?
C26 C28 C29 125.4(3) . . ?
C29 C28 H28 117.3 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C3 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C1 C2 H2 119.9 . . ?
C19 C18 H18 119.7 . . ?
C23 C18 H18 119.7 . . ?
C23 C18 C19 120.7(3) . . ?
O00B C30 H30 109.3 . . ?
O00B C30 C29 105.9(3) . . ?
O00B C30 C31 112.4(3) . . ?
C29 C30 H30 109.3 . . ?
C31 C30 H30 109.3 . . ?
C31 C30 C29 110.6(3) . . ?
C6 C1 H1 119.7 . . ?
C2 C1 C6 120.6(3) . . ?
C2 C1 H1 119.7 . . ?
O3 C7 N1 123.3(3) . . ?
O3 C7 C8 128.6(3) . . ?
N1 C7 C8 108.1(3) . . ?
C24 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C26 C25 C24 104.0(3) . . ?
C26 C25 H25A 111.0 . . ?
C26 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
O4 C29 C28 106.6(3) . . ?
O4 C29 C30 109.6(3) . . ?
O4 C29 H29 109.9 . . ?
C28 C29 C30 110.8(3) . . ?
C28 C29 H29 109.9 . . ?
C30 C29 H29 109.9 . . ?
C22 C23 H23 119.9 . . ?
C18 C23 C22 120.2(4) . . ?
C18 C23 H23 119.9 . . ?
C9 C8 C7 104.5(3) . . ?
C9 C8 H8A 110.9 . . ?
C9 C8 H8B 110.9 . . ?
C7 C8 H8A 110.9 . . ?
C7 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
O008 C15 C16 108.8(3) . . ?
O008 C15 H15 109.5 . . ?
O008 C15 C14 112.2(3) . . ?
C16 C15 H15 109.5 . . ?
C16 C15 C14 107.2(3) . . ?
C14 C15 H15 109.5 . . ?
O006 C14 C15 113.4(3) . . ?
O006 C14 H14 108.2 . . ?
O006 C14 C13 107.2(3) . . ?
C15 C14 H14 108.2 . . ?
C15 C14 C13 111.4(3) . . ?
C13 C14 H14 108.2 . . ?
O1 C12 C11 103.2(3) . . ?
O1 C12 H12 110.2 . . ?
O1 C12 C13 112.7(3) . . ?
C11 C12 H12 110.2 . . ?
C11 C12 C13 110.0(3) . . ?
C13 C12 H12 110.2 . . ?
O00D C17 C16 112.2(3) . . ?
O00D C17 H17A 109.2 . . ?
O00D C17 H17B 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
O4 C33 H33 109.3 . . ?
O4 C33 C32 110.1(3) . . ?
O4 C33 C34 107.1(3) . . ?
C32 C33 H33 109.3 . . ?
C34 C33 H33 109.3 . . ?
C34 C33 C32 111.7(3) . . ?
O003 C13 C14 111.0(3) . . ?
O003 C13 C12 108.5(3) . . ?
O003 C13 H13 108.0 . . ?
C14 C13 C12 113.3(3) . . ?
C14 C13 H13 108.0 . . ?
C12 C13 H13 108.0 . . ?
O00C C31 C30 107.7(3) . . ?
O00C C31 H31 108.5 . . ?
O00C C31 C32 111.9(3) . . ?
C30 C31 H31 108.5 . . ?
C30 C31 C32 111.6(3) . . ?
C32 C31 H31 108.5 . . ?
O009 C32 C33 110.2(3) . . ?
O009 C32 C31 110.4(3) . . ?
O009 C32 H32 108.8 . . ?
C33 C32 C31 110.0(3) . . ?
C33 C32 H32 108.8 . . ?
C31 C32 H32 108.8 . . ?
O00E C34 C33 109.7(3) . . ?
O00E C34 H34A 109.7 . . ?
O00E C34 H34B 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
H8C O8 H8D 99(10) . . ?

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
O4 C33 C32 O009 64.8(4) . . . . ?
O4 C33 C32 C31 -57.1(4) . . . . ?
O4 C33 C34 O00E -179.2(3) . . . . ?
O1 C16 C15 O008 56.7(4) . . . . ?
O1 C16 C15 C14 -64.9(3) . . . . ?
O1 C16 C17 O00D -175.8(3) . . . . ?
O1 C12 C13 O003 166.5(3) . . . . ?
O1 C12 C13 C14 42.8(4) . . . . ?
O2 C10 C9 C11 2.7(6) . . . . ?
O2 C10 C9 C8 -177.2(3) . . . . ?
O5 C27 C26 C28 0.5(6) . . . . ?
O5 C27 C26 C25 179.3(3) . . . . ?
O006 C14 C13 O003 67.4(4) . . . . ?
O006 C14 C13 C12 -170.3(3) . . . . ?
O6 C24 C25 C26 -178.7(3) . . . . ?
O008 C15 C14 O006 57.2(4) . . . . ?
O008 C15 C14 C13 -63.9(4) . . . . ?
O3 C7 C8 C9 -179.0(4) . . . . ?
O00B C30 C29 O4 177.4(3) . . . . ?
O00B C30 C29 C28 -65.2(3) . . . . ?
O00B C30 C31 O00C 66.6(4) . . . . ?
O00B C30 C31 C32 -170.2(3) . . . . ?
O00C C31 C32 O009 51.7(4) . . . . ?
O00C C31 C32 C33 173.5(3) . . . . ?
N1 C4 C5 C6 -178.5(3) . . . . ?
N1 C4 C3 C2 178.8(3) . . . . ?
N1 C10 C9 C11 -178.1(3) . . . . ?
N1 C10 C9 C8 2.1(4) . . . . ?
N1 C7 C8 C9 0.5(4) . . . . ?
N2 C21 C22 C23 179.3(3) . . . . ?
N2 C21 C20 C19 -179.2(3) . . . . ?
N2 C24 C25 C26 1.9(3) . . . . ?
N2 C27 C26 C28 -179.1(3) . . . . ?
N2 C27 C26 C25 -0.3(3) . . . . ?
C21 N2 C24 O6 -2.4(5) . . . . ?
C21 N2 C24 C25 177.0(3) . . . . ?
C21 N2 C27 O5 2.7(5) . . . . ?
C21 N2 C27 C26 -177.7(3) . . . . ?
C21 C22 C23 C18 0.3(5) . . . . ?
C24 N2 C21 C22 -116.6(4) . . . . ?
C24 N2 C21 C20 63.2(4) . . . . ?
C24 N2 C27 O5 -178.0(3) . . . . ?
C24 N2 C27 C26 1.6(4) . . . . ?
C22 C21 C20 C19 0.6(5) . . . . ?
C4 N1 C10 O2 -0.1(5) . . . . ?
C4 N1 C10 C9 -179.4(3) . . . . ?
C4 N1 C7 O3 -2.1(5) . . . . ?
C4 N1 C7 C8 178.4(3) . . . . ?
C4 C3 C2 C1 -0.2(5) . . . . ?
C11 C9 C8 C7 178.6(4) . . . . ?
C11 C12 C13 O003 -78.9(4) . . . . ?
C11 C12 C13 C14 157.4(3) . . . . ?
C16 O1 C12 C11 -171.2(3) . . . . ?
C16 O1 C12 C13 -52.5(4) . . . . ?
C16 C15 C14 O006 176.7(3) . . . . ?
C16 C15 C14 C13 55.6(3) . . . . ?
C10 N1 C4 C5 -62.8(4) . . . . ?
C10 N1 C4 C3 118.2(4) . . . . ?
C10 N1 C7 O3 -179.6(3) . . . . ?
C10 N1 C7 C8 0.8(4) . . . . ?
C10 C9 C8 C7 -1.6(4) . . . . ?
C9 C11 C12 O1 -129.3(4) . . . . ?
C9 C11 C12 C13 110.1(4) . . . . ?
C5 C6 C1 C2 -0.2(5) . . . . ?
C5 C4 C3 C2 -0.2(5) . . . . ?
C27 N2 C21 C22 62.7(4) . . . . ?
C27 N2 C21 C20 -117.5(4) . . . . ?
C27 N2 C24 O6 178.3(3) . . . . ?
C27 N2 C24 C25 -2.3(4) . . . . ?
C27 C26 C28 C29 -178.8(3) . . . . ?
C27 C26 C25 C24 -1.0(3) . . . . ?
C26 C28 C29 O4 -103.5(4) . . . . ?
C26 C28 C29 C30 137.3(4) . . . . ?
C28 C26 C25 C24 177.6(4) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C3 C2 C1 C6 0.4(5) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C30 C31 C32 O009 -69.0(4) . . . . ?
C30 C31 C32 C33 52.7(4) . . . . ?
C1 C6 C5 C4 -0.2(5) . . . . ?
C7 N1 C4 C5 119.9(4) . . . . ?
C7 N1 C4 C3 -59.1(4) . . . . ?
C7 N1 C10 O2 177.5(3) . . . . ?
C7 N1 C10 C9 -1.8(4) . . . . ?
C25 C26 C28 C29 2.7(6) . . . . ?
C19 C18 C23 C22 -0.3(5) . . . . ?
C29 O4 C33 C32 62.8(4) . . . . ?
C29 O4 C33 C34 -175.5(3) . . . . ?
C29 C30 C31 O00C -175.3(3) . . . . ?
C29 C30 C31 C32 -52.1(4) . . . . ?
C23 C18 C19 C20 0.4(5) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C15 C16 C17 O00D -55.9(4) . . . . ?
C15 C14 C13 O003 -168.0(3) . . . . ?
C15 C14 C13 C12 -45.7(4) . . . . ?
C12 O1 C16 C15 64.8(4) . . . . ?
C12 O1 C16 C17 -171.7(3) . . . . ?
C12 C11 C9 C10 -178.7(3) . . . . ?
C12 C11 C9 C8 1.0(6) . . . . ?
C17 C16 C15 O008 -60.4(4) . . . . ?
C17 C16 C15 C14 178.0(3) . . . . ?
C33 O4 C29 C28 178.6(3) . . . . ?
C33 O4 C29 C30 -61.5(4) . . . . ?
C31 C30 C29 O4 55.4(4) . . . . ?
C31 C30 C29 C28 172.8(3) . . . . ?
C32 C33 C34 O00E -58.5(4) . . . . ?
C34 C33 C32 O009 -54.1(4) . . . . ?
C34 C33 C32 C31 -176.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
