# Electronic Supplementary Material (ESI) for ChemComm.
# 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_rgr582a_a_pl
_database_code_depnum_ccdc_archive 'CCDC 1903976'
loop_
_audit_author_name
_audit_author_address
'Logesh Mathivathanan'
;Florida International University
United States of America
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_rgr582a_a_pl        
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystals obtained were thin plates (thickness of 0.02 mm) and diffracted weakly. Attempts to collect a better data set have been futile
;
_vrf_PLAT020_rgr582a_a_pl        
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.428 Report
RESPONSE: The crystals obtained were thin plates (thickness of 0.02 mm) and diffracted weakly. Attempts to collect a better data set have been futile
;
_vrf_PLAT026_rgr582a_a_pl        
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        32% Check
RESPONSE: The crystals obtained were thin plates (thickness of 0.02 mm) and diffracted weakly. Attempts to collect a better data set have been futile
;
_vrf_PLAT417_rgr582a_a_pl        
;
PROBLEM: Short Inter D-H..H-D       H2       ..H5B      .       2.07 Ang.
RESPONSE: Accidental H...H distance due to crystal packing.
;
# Added during the CSD deposition process: Monday 18 March 2019 10:00 PM
# end Validation Reply Form

_audit_creation_date             2017-08-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H68 N4 O8, 2(H2 O)'
_chemical_formula_sum            'C64 H72 N4 O10'
_chemical_formula_weight         1057.25
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.3441(17)
_cell_length_b                   10.0372(6)
_cell_length_c                   11.2060(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.783(2)
_cell_angle_gamma                90
_cell_volume                     2844.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4220
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1298 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.9514.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.4283
_diffrn_reflns_av_unetI/netI     0.3280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            45860
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.079
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         2.877
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1624
_reflns_number_total             5042
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3269
_refine_ls_R_factor_gt           0.1007
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²+0.8125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.2005
_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, All O(H,H) groups
2.a Riding coordinates:
 N1(H1), N2(H2), O5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C15(H15), C21(H21), C22(H22),
 C24(H24), C25(H25)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_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
O1 O -0.49993(16) -0.0590(4) -0.1927(4) 0.0503(12) Uani 1 1 d . . . . .
O2 O -0.33031(15) -0.1675(4) 0.1244(4) 0.0494(12) Uani 1 1 d . . . . .
O3 O -0.09808(16) 0.6441(5) -0.1524(4) 0.0626(13) Uani 1 1 d . . . . .
O4 O -0.13702(17) 0.7406(4) 0.0532(4) 0.0557(13) Uani 1 1 d . . . . .
N1 N -0.79098(18) -0.5399(5) 0.0293(4) 0.0506(15) Uani 1 1 d . . . . .
H1 H -0.817210 -0.503954 -0.011357 0.061 Uiso 1 1 d R . . . .
N2 N -0.05065(18) 0.3723(6) -0.1267(4) 0.0537(15) Uani 1 1 d . . . . .
H2 H -0.034059 0.412897 -0.067991 0.064 Uiso 1 1 d R . . . .
C1 C -0.7612(2) -0.4724(6) 0.1258(5) 0.0490(19) Uani 1 1 d . . . . .
H1A H -0.757161 -0.532009 0.193929 0.059 Uiso 1 1 calc R . . . .
H1B H -0.781192 -0.395503 0.149660 0.059 Uiso 1 1 calc R . . . .
C2 C -0.7070(2) -0.4268(5) 0.0933(6) 0.0364(16) Uani 1 1 d . . . . .
C3 C -0.6961(2) -0.3964(6) -0.0215(6) 0.0458(19) Uani 1 1 d . . . . .
H3 H -0.722241 -0.409457 -0.082707 0.055 Uiso 1 1 calc R . . . .
C4 C -0.6477(2) -0.3471(6) -0.0492(5) 0.0471(18) Uani 1 1 d . . . . .
H4 H -0.641721 -0.326920 -0.128141 0.056 Uiso 1 1 calc R . . . .
C5 C -0.6079(2) -0.3273(6) 0.0397(6) 0.0337(16) Uani 1 1 d . . . . .
C6 C -0.6184(2) -0.3566(6) 0.1566(6) 0.0402(17) Uani 1 1 d . . . . .
H6 H -0.592352 -0.343207 0.217722 0.048 Uiso 1 1 calc R . . . .
C7 C -0.6672(2) -0.4055(6) 0.1832(5) 0.0442(18) Uani 1 1 d . . . . .
H7 H -0.673597 -0.424354 0.262237 0.053 Uiso 1 1 calc R . . . .
C8 C -0.5571(2) -0.2744(6) 0.0136(5) 0.0376(17) Uani 1 1 d . . . . .
C9 C -0.5153(2) -0.2267(6) -0.0057(5) 0.0391(18) Uani 1 1 d . . . . .
C10 C -0.4647(2) -0.1686(6) -0.0222(5) 0.0343(16) Uani 1 1 d . . . . .
C11 C -0.4570(2) -0.0827(6) -0.1172(6) 0.0352(17) Uani 1 1 d . . . . .
C12 C -0.4083(2) -0.0244(6) -0.1243(5) 0.0373(17) Uani 1 1 d . . . . .
H12 H -0.403510 0.035784 -0.185741 0.045 Uiso 1 1 calc R . . . .
C13 C -0.3658(2) -0.0520(6) -0.0430(6) 0.0319(15) Uani 1 1 d . . . . .
C14 C -0.3737(2) -0.1428(6) 0.0485(5) 0.0342(16) Uani 1 1 d . . . . .
C15 C -0.4227(2) -0.1993(6) 0.0596(5) 0.0379(17) Uani 1 1 d . . . . .
H15 H -0.427806 -0.258044 0.122002 0.045 Uiso 1 1 calc R . . . .
C16 C -0.4943(2) 0.0375(6) -0.2844(5) 0.061(2) Uani 1 1 d . . . . .
H16A H -0.484787 0.121783 -0.248774 0.092 Uiso 1 1 calc GR . . . .
H16B H -0.527242 0.046227 -0.331341 0.092 Uiso 1 1 calc GR . . . .
H16C H -0.467259 0.009322 -0.334811 0.092 Uiso 1 1 calc GR . . . .
C17 C -0.3364(2) -0.2579(6) 0.2202(6) 0.074(2) Uani 1 1 d . . . . .
H17A H -0.362219 -0.223724 0.271147 0.111 Uiso 1 1 calc GR . . . .
H17B H -0.303154 -0.268292 0.265456 0.111 Uiso 1 1 calc GR . . . .
H17C H -0.347914 -0.342698 0.188591 0.111 Uiso 1 1 calc GR . . . .
C18 C -0.3151(2) 0.0074(6) -0.0563(5) 0.0381(18) Uani 1 1 d . . . . .
C19 C -0.2729(3) 0.0514(6) -0.0677(5) 0.0414(18) Uani 1 1 d . . . . .
C20 C -0.2208(2) 0.1037(6) -0.0840(6) 0.0355(16) Uani 1 1 d . . . . .
C21 C -0.1976(2) 0.0844(6) -0.1907(5) 0.0417(17) Uani 1 1 d . . . . .
H21 H -0.216781 0.042435 -0.253571 0.050 Uiso 1 1 calc R . . . .
C22 C -0.1468(2) 0.1256(6) -0.2061(5) 0.0428(17) Uani 1 1 d . . . . .
H22 H -0.131877 0.109690 -0.278386 0.051 Uiso 1 1 calc R . . . .
C23 C -0.1178(2) 0.1904(6) -0.1152(6) 0.0396(17) Uani 1 1 d . . . . .
C24 C -0.1410(2) 0.2134(6) -0.0104(6) 0.0451(18) Uani 1 1 d . . . . .
H24 H -0.122120 0.258980 0.050673 0.054 Uiso 1 1 calc R . . . .
C25 C -0.1916(2) 0.1709(6) 0.0075(5) 0.0442(18) Uani 1 1 d . . . . .
H25 H -0.206315 0.186935 0.080030 0.053 Uiso 1 1 calc R . . . .
C26 C -0.0603(2) 0.2302(6) -0.1267(6) 0.062(2) Uani 1 1 d . . . . .
H26A H -0.038950 0.190626 -0.061014 0.074 Uiso 1 1 calc R . . . .
H26B H -0.048644 0.193021 -0.200361 0.074 Uiso 1 1 calc R . . . .
C27 C -0.0708(3) 0.4403(7) -0.2333(6) 0.067(2) Uani 1 1 d . . . . .
H27A H -0.108599 0.424939 -0.244952 0.080 Uiso 1 1 calc R . . . .
H27B H -0.054306 0.403781 -0.301829 0.080 Uiso 1 1 calc R . . . .
C28 C -0.0605(3) 0.5888(7) -0.2266(6) 0.068(2) Uani 1 1 d . . . . .
H28A H -0.024874 0.605889 -0.192993 0.082 Uiso 1 1 calc R . . . .
H28B H -0.064328 0.628004 -0.305809 0.082 Uiso 1 1 calc R . . . .
C29 C -0.0832(3) 0.7729(7) -0.1084(7) 0.075(2) Uani 1 1 d . . . . .
H29A H -0.075963 0.831407 -0.174229 0.090 Uiso 1 1 calc R . . . .
H29B H -0.051510 0.766752 -0.055109 0.090 Uiso 1 1 calc R . . . .
C30 C -0.1275(3) 0.8259(7) -0.0433(7) 0.075(2) Uani 1 1 d . . . . .
H30A H -0.118926 0.914566 -0.013552 0.090 Uiso 1 1 calc R . . . .
H30B H -0.159057 0.832015 -0.097045 0.090 Uiso 1 1 calc R . . . .
C31 C -0.1904(3) 0.7412(7) 0.0852(6) 0.068(2) Uani 1 1 d . . . . .
H31A H -0.201941 0.832608 0.093951 0.082 Uiso 1 1 calc R . . . .
H31B H -0.192425 0.697106 0.161712 0.082 Uiso 1 1 calc R . . . .
C32 C -0.7731(2) -0.6717(7) 0.0074(6) 0.067(2) Uani 1 1 d . . . . .
H32A H -0.771540 -0.722187 0.081427 0.080 Uiso 1 1 calc R . . . .
H32B H -0.737666 -0.668187 -0.020494 0.080 Uiso 1 1 calc R . . . .
O5 O -0.06351(15) 0.9794(4) -0.3988(3) 0.0746(15) Uani 1 1 d . . . . .
H5A H -0.080190 0.908183 -0.417638 0.112 Uiso 1 1 d R . . . .
H5B H -0.035700 0.960473 -0.355578 0.112 Uiso 1 1 d R . . . .


_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
O1 C11 1.355(6) . ?
O1 C16 1.425(6) . ?
O2 C14 1.368(6) . ?
O2 C17 1.421(6) . ?
O3 C28 1.419(6) . ?
O3 C29 1.426(7) . ?
O4 C30 1.412(6) . ?
O4 C31 1.421(6) . ?
N1 H1 0.8598 . ?
N1 C1 1.445(6) . ?
N1 C32 1.426(6) . ?
N2 H2 0.8599 . ?
N2 C26 1.447(7) . ?
N2 C27 1.440(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.516(7) . ?
C2 C3 1.368(7) . ?
C2 C7 1.394(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(7) . ?
C5 C6 1.385(7) . ?
C5 C8 1.440(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.195(7) . ?
C9 C10 1.433(8) . ?
C10 C11 1.394(7) . ?
C10 C15 1.391(7) . ?
C11 C12 1.372(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(7) . ?
C13 C14 1.396(7) . ?
C13 C18 1.432(7) . ?
C14 C15 1.379(7) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.172(7) . ?
C19 C20 1.446(8) . ?
C20 C21 1.381(7) . ?
C20 C25 1.396(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(7) . ?
C23 C24 1.368(7) . ?
C23 C26 1.525(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(7) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.514(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.479(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.515(7) 3_455 ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8501 . ?

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
C11 O1 C16 117.1(5) . . ?
C14 O2 C17 117.5(5) . . ?
C28 O3 C29 112.6(5) . . ?
C30 O4 C31 113.8(5) . . ?
C1 N1 H1 123.2 . . ?
C32 N1 H1 122.8 . . ?
C32 N1 C1 114.0(5) . . ?
C26 N2 H2 122.7 . . ?
C27 N2 H2 122.7 . . ?
C27 N2 C26 114.6(5) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N1 C1 C2 113.5(5) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C3 C2 C1 122.3(6) . . ?
C3 C2 C7 117.7(6) . . ?
C7 C2 C1 119.8(6) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.9(6) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C8 121.7(6) . . ?
C6 C5 C4 118.3(6) . . ?
C6 C5 C8 120.0(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(5) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.9(6) . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C5 177.7(6) . . ?
C8 C9 C10 177.1(7) . . ?
C11 C10 C9 121.5(6) . . ?
C15 C10 C9 118.4(6) . . ?
C15 C10 C11 120.1(6) . . ?
O1 C11 C10 116.0(5) . . ?
O1 C11 C12 125.3(6) . . ?
C12 C11 C10 118.6(6) . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.5(6) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 117.9(5) . . ?
C12 C13 C18 120.6(6) . . ?
C14 C13 C18 121.5(6) . . ?
O2 C14 C13 115.2(6) . . ?
O2 C14 C15 124.2(6) . . ?
C15 C14 C13 120.6(6) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2(6) . . ?
C14 C15 H15 119.9 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C13 177.5(7) . . ?
C18 C19 C20 178.7(7) . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 C25 118.0(6) . . ?
C25 C20 C19 121.7(6) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(6) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(6) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C26 121.8(6) . . ?
C24 C23 C22 118.4(6) . . ?
C24 C23 C26 119.7(6) . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 122.0(6) . . ?
C25 C24 H24 119.0 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.6(6) . . ?
C24 C25 H25 120.2 . . ?
N2 C26 C23 114.9(5) . . ?
N2 C26 H26A 108.5 . . ?
N2 C26 H26B 108.5 . . ?
C23 C26 H26A 108.5 . . ?
C23 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
N2 C27 H27A 109.2 . . ?
N2 C27 H27B 109.2 . . ?
N2 C27 C28 112.0(6) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
O3 C28 C27 107.1(5) . . ?
O3 C28 H28A 110.3 . . ?
O3 C28 H28B 110.3 . . ?
C27 C28 H28A 110.3 . . ?
C27 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?
O3 C29 H29A 110.2 . . ?
O3 C29 H29B 110.2 . . ?
O3 C29 C30 107.7(6) . . ?
H29A C29 H29B 108.5 . . ?
C30 C29 H29A 110.2 . . ?
C30 C29 H29B 110.2 . . ?
O4 C30 C29 109.4(6) . . ?
O4 C30 H30A 109.8 . . ?
O4 C30 H30B 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
O4 C31 H31A 109.2 . . ?
O4 C31 H31B 109.2 . . ?
O4 C31 C32 112.0(5) . 3_455 ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 3_455 . ?
C32 C31 H31B 109.2 3_455 . ?
N1 C32 C31 110.9(5) . 3_455 ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
C31 C32 H32A 109.5 3_455 . ?
C31 C32 H32B 109.5 3_455 . ?
H32A C32 H32B 108.0 . . ?
H5A O5 H5B 109.5 . . ?

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
O1 C11 C12 C13 179.3(5) . . . . ?
O2 C14 C15 C10 -179.8(5) . . . . ?
O3 C29 C30 O4 60.6(7) . . . . ?
N1 C1 C2 C3 27.9(8) . . . . ?
N1 C1 C2 C7 -156.8(5) . . . . ?
N2 C27 C28 O3 -77.3(7) . . . . ?
C1 N1 C32 C31 173.7(5) . . . 3_455 ?
C1 C2 C3 C4 175.8(5) . . . . ?
C1 C2 C7 C6 -176.2(5) . . . . ?
C2 C3 C4 C5 0.4(9) . . . . ?
C3 C2 C7 C6 -0.7(9) . . . . ?
C3 C4 C5 C6 -0.9(9) . . . . ?
C3 C4 C5 C8 -179.3(5) . . . . ?
C4 C5 C6 C7 0.6(9) . . . . ?
C5 C6 C7 C2 0.2(9) . . . . ?
C7 C2 C3 C4 0.4(9) . . . . ?
C8 C5 C6 C7 179.0(5) . . . . ?
C9 C10 C11 O1 -0.6(8) . . . . ?
C9 C10 C11 C12 176.4(5) . . . . ?
C9 C10 C15 C14 -178.4(5) . . . . ?
C10 C11 C12 C13 2.6(9) . . . . ?
C11 C10 C15 C14 1.3(8) . . . . ?
C11 C12 C13 C14 0.1(8) . . . . ?
C11 C12 C13 C18 177.7(5) . . . . ?
C12 C13 C14 O2 179.0(5) . . . . ?
C12 C13 C14 C15 -2.2(8) . . . . ?
C13 C14 C15 C10 1.5(8) . . . . ?
C15 C10 C11 O1 179.7(5) . . . . ?
C15 C10 C11 C12 -3.3(8) . . . . ?
C16 O1 C11 C10 174.7(5) . . . . ?
C16 O1 C11 C12 -2.1(8) . . . . ?
C17 O2 C14 C13 179.2(5) . . . . ?
C17 O2 C14 C15 0.4(8) . . . . ?
C18 C13 C14 O2 1.4(8) . . . . ?
C18 C13 C14 C15 -179.8(5) . . . . ?
C19 C20 C21 C22 -175.9(5) . . . . ?
C19 C20 C25 C24 176.9(5) . . . . ?
C20 C21 C22 C23 -1.3(9) . . . . ?
C21 C20 C25 C24 -1.1(8) . . . . ?
C21 C22 C23 C24 -0.5(9) . . . . ?
C21 C22 C23 C26 176.3(5) . . . . ?
C22 C23 C24 C25 1.6(9) . . . . ?
C22 C23 C26 N2 114.9(7) . . . . ?
C23 C24 C25 C20 -0.8(9) . . . . ?
C24 C23 C26 N2 -68.2(8) . . . . ?
C25 C20 C21 C22 2.1(9) . . . . ?
C26 N2 C27 C28 178.7(5) . . . . ?
C26 C23 C24 C25 -175.3(5) . . . . ?
C27 N2 C26 C23 -70.9(7) . . . . ?
C28 O3 C29 C30 174.2(5) . . . . ?
C29 O3 C28 C27 161.7(5) . . . . ?
C30 O4 C31 C32 71.5(7) . . . 3_455 ?
C31 O4 C30 C29 -151.5(6) . . . . ?
C32 N1 C1 C2 74.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

