# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2022

####################################################################### 
# 
# 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_mo_GlydPro_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2157775'
loop_
_audit_author_name
_audit_author_address
'Satish kumar'
;IISER PUNE 
India
;
_audit_update_record             
;
2022-03-10 deposited with the CCDC.	2022-07-18 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         C20H29N3O5
_chemical_formula_sum            C20H29N3O5
_chemical_formula_weight         391.46

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   11.7946(9)
_cell_length_b                   9.3562(8)
_cell_length_c                   18.9259(16)
_cell_angle_alpha                90
_cell_angle_beta                 105.551(2)
_cell_angle_gamma                90
_cell_volume                     2012.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    11317
_cell_measurement_theta_min      2.234
_cell_measurement_theta_max      30.170

_exptl_crystal_description       plateshape
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'fine-focus sealed tube'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43764
_diffrn_reflns_av_unetI/netI     0.1816
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         30.170
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             11317
_reflns_number_gt                5555
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_max     0.902
_reflns_Friedel_fraction_full    0.975

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+0.6701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0039(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1546 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.9(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11317
_refine_ls_number_parameters     514
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2075
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.1319
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
O1 O 0.2172(2) 0.6029(3) 0.30106(15) 0.0203(7) Uani 1 1 d . . . . .
O6 O -0.2886(2) 0.6017(3) 0.30049(15) 0.0203(7) Uani 1 1 d . . . . .
O3 O 0.4955(3) 0.6892(3) 0.51916(15) 0.0223(7) Uani 1 1 d . . . . .
O8 O -0.0127(3) 0.6833(3) 0.51882(15) 0.0233(7) Uani 1 1 d . . . . .
O4 O 0.6160(2) 0.4034(3) 0.66199(15) 0.0246(7) Uani 1 1 d . . . . .
O9 O 0.1205(2) 0.3992(3) 0.65970(15) 0.0262(7) Uani 1 1 d . . . . .
O7 O -0.1696(3) 0.4099(3) 0.30327(15) 0.0289(8) Uani 1 1 d . . . . .
O2 O 0.3365(3) 0.4102(3) 0.30802(15) 0.0298(8) Uani 1 1 d . . . . .
O5 O 0.9381(3) 0.4340(4) 1.03997(15) 0.0351(9) Uani 1 1 d . . . . .
O10 O 0.4647(3) 0.3881(4) 1.03193(15) 0.0328(8) Uani 1 1 d . . . . .
N3 N 0.6371(3) 0.6206(4) 0.71673(18) 0.0199(8) Uani 1 1 d . . . . .
H3 H 0.658333 0.707960 0.714005 0.024 Uiso 1 1 calc R U . . .
N1 N 0.3943(3) 0.6034(4) 0.37980(17) 0.0190(8) Uani 1 1 d . . . . .
H1 H 0.376530 0.687914 0.391150 0.023 Uiso 1 1 calc R U . . .
N4 N -0.1131(3) 0.5977(4) 0.37950(18) 0.0201(8) Uani 1 1 d . . . . .
H4 H -0.132204 0.680435 0.392362 0.024 Uiso 1 1 calc R U . . .
N2 N 0.6510(3) 0.5417(4) 0.53435(18) 0.0192(9) Uani 1 1 d . . . . .
N6 N 0.1429(3) 0.6114(4) 0.71846(18) 0.0193(8) Uani 1 1 d . . . . .
H6 H 0.161417 0.700012 0.716776 0.023 Uiso 1 1 calc R U . . .
N5 N 0.1478(3) 0.5432(4) 0.53259(18) 0.0194(9) Uani 1 1 d . . . . .
C4 C 0.3181(4) 0.5298(5) 0.3278(2) 0.0177(10) Uani 1 1 d . . . . .
C11 C 0.6457(4) 0.5303(5) 0.6639(2) 0.0174(10) Uani 1 1 d . . . . .
C27 C -0.1880(4) 0.5272(5) 0.3255(2) 0.0188(10) Uani 1 1 d . . . . .
C6 C 0.5491(4) 0.5978(5) 0.4942(2) 0.0178(10) Uani 1 1 d . . . . .
C34 C 0.1486(4) 0.5257(5) 0.6626(2) 0.0171(10) Uani 1 1 d . . . . .
C29 C 0.0437(4) 0.5943(5) 0.4939(2) 0.0191(10) Uani 1 1 d . . . . .
C5 C 0.5064(4) 0.5418(5) 0.4171(2) 0.0193(10) Uani 1 1 d . . . . .
H5A H 0.563623 0.564439 0.390283 0.023 Uiso 1 1 calc R U . . .
H5B H 0.498988 0.438686 0.418319 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5939(4) 0.5789(5) 0.7784(2) 0.0210(10) Uani 1 1 d . . . . .
H12A H 0.545392 0.494223 0.765112 0.025 Uiso 1 1 calc R U . . .
H12B H 0.544331 0.654725 0.788460 0.025 Uiso 1 1 calc R U . . .
C39 C 0.3843(4) 0.4338(5) 0.9692(2) 0.0243(11) Uani 1 1 d . . . . .
C13 C 0.6894(4) 0.5484(5) 0.8468(2) 0.0206(10) Uani 1 1 d . . . . .
C38 C 0.4070(4) 0.4480(5) 0.9023(2) 0.0236(11) Uani 1 1 d . . . . .
H00R H 0.481479 0.427735 0.897028 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7050(3) 0.5935(5) 0.6083(2) 0.0193(10) Uani 1 1 d . . . . .
H10 H 0.703299 0.698184 0.609686 0.023 Uiso 1 1 calc R U . . .
C28 C -0.0001(4) 0.5373(5) 0.4168(2) 0.0186(10) Uani 1 1 d . . . . .
H00A H 0.056490 0.559866 0.389512 0.022 Uiso 1 1 calc R U . . .
H00B H -0.006940 0.434065 0.418376 0.022 Uiso 1 1 calc R U . . .
C18 C 0.6963(4) 0.6146(5) 0.9135(2) 0.0251(11) Uani 1 1 d . . . . .
H18 H 0.643094 0.686751 0.915661 0.030 Uiso 1 1 calc R U . . .
C36 C 0.2065(4) 0.5224(5) 0.8472(2) 0.0188(10) Uani 1 1 d . . . . .
C33 C 0.2017(3) 0.5954(5) 0.6064(2) 0.0195(10) Uani 1 1 d . . . . .
H00W H 0.195650 0.699693 0.608383 0.023 Uiso 1 1 calc R U . . .
C31 C 0.3235(4) 0.4137(5) 0.5738(2) 0.0268(11) Uani 1 1 d . . . . .
H00C H 0.306863 0.331498 0.600573 0.032 Uiso 1 1 calc R U . . .
H00D H 0.396511 0.397377 0.560711 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8226(4) 0.4042(5) 0.5776(2) 0.0269(11) Uani 1 1 d . . . . .
H8A H 0.896160 0.384684 0.565731 0.032 Uiso 1 1 calc R U . . .
H8B H 0.802126 0.322421 0.603188 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7253(4) 0.4378(5) 0.5089(2) 0.0238(11) Uani 1 1 d . . . . .
H7A H 0.757095 0.479024 0.471256 0.029 Uiso 1 1 calc R U . . .
H7B H 0.681043 0.352462 0.489626 0.029 Uiso 1 1 calc R U . . .
C26 C -0.4221(4) 0.4176(5) 0.2292(2) 0.0295(12) Uani 1 1 d . . . . .
H01A H -0.361670 0.347365 0.232182 0.044 Uiso 1 1 calc R U . . .
H01B H -0.483611 0.403652 0.184846 0.044 Uiso 1 1 calc R U . . .
H01C H -0.453780 0.408038 0.270674 0.044 Uiso 1 1 calc R U . . .
C24 C -0.3701(4) 0.5663(5) 0.2290(2) 0.0212(11) Uani 1 1 d . . . . .
C16 C 0.8602(4) 0.4694(5) 0.9745(2) 0.0258(11) Uani 1 1 d . . . . .
C35 C 0.1068(4) 0.5609(5) 0.7813(2) 0.0234(11) Uani 1 1 d . . . . .
H01D H 0.057298 0.477380 0.766756 0.028 Uiso 1 1 calc R U . . .
H01E H 0.059261 0.634350 0.795596 0.028 Uiso 1 1 calc R U . . .
C25 C -0.4648(4) 0.6786(5) 0.2223(2) 0.0281(12) Uani 1 1 d . . . . .
H01F H -0.504126 0.664263 0.260081 0.042 Uiso 1 1 calc R U . . .
H01G H -0.520749 0.670968 0.175142 0.042 Uiso 1 1 calc R U . . .
H01H H -0.429639 0.771925 0.227487 0.042 Uiso 1 1 calc R U . . .
C2 C 0.0391(4) 0.6685(5) 0.2213(2) 0.0268(11) Uani 1 1 d . . . . .
H2A H 0.003903 0.668403 0.261514 0.040 Uiso 1 1 calc R U . . .
H2B H -0.020175 0.649852 0.176447 0.040 Uiso 1 1 calc R U . . .
H2C H 0.074220 0.760101 0.218272 0.040 Uiso 1 1 calc R U . . .
C37 C 0.3178(4) 0.4929(5) 0.8424(2) 0.0259(11) Uani 1 1 d . . . . .
H016 H 0.334330 0.503235 0.797330 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2225(4) 0.4423(5) 0.5058(2) 0.0236(11) Uani 1 1 d . . . . .
H01I H 0.250928 0.484442 0.466943 0.028 Uiso 1 1 calc R U . . .
H01J H 0.180147 0.355000 0.487849 0.028 Uiso 1 1 calc R U . . .
C3 C 0.1328(4) 0.5537(5) 0.2333(2) 0.0212(11) Uani 1 1 d . . . . .
C1 C 0.1933(4) 0.5518(5) 0.1714(2) 0.0267(12) Uani 1 1 d . . . . .
H1A H 0.238250 0.637796 0.173054 0.040 Uiso 1 1 calc R U . . .
H1B H 0.134884 0.545787 0.125110 0.040 Uiso 1 1 calc R U . . .
H1C H 0.244635 0.470532 0.177141 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7804(4) 0.5759(5) 0.9767(2) 0.0295(11) Uani 1 1 d . . . . .
H17 H 0.783168 0.621675 1.020757 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8576(4) 0.4058(5) 0.9090(2) 0.0337(12) Uani 1 1 d . . . . .
H15 H 0.913008 0.336521 0.906734 0.040 Uiso 1 1 calc R U . . .
C9 C 0.8320(4) 0.5391(5) 0.6238(2) 0.0254(11) Uani 1 1 d . . . . .
H9A H 0.881844 0.609468 0.609251 0.031 Uiso 1 1 calc R U . . .
H9B H 0.863921 0.517787 0.675440 0.031 Uiso 1 1 calc R U . . .
C23 C -0.3065(4) 0.5834(5) 0.1695(2) 0.0255(11) Uani 1 1 d . . . . .
H01K H -0.273456 0.677667 0.172005 0.038 Uiso 1 1 calc R U . . .
H01L H -0.361114 0.569490 0.122266 0.038 Uiso 1 1 calc R U . . .
H01M H -0.244597 0.513820 0.176521 0.038 Uiso 1 1 calc R U . . .
C32 C 0.3300(4) 0.5495(5) 0.6186(2) 0.0273(12) Uani 1 1 d . . . . .
H01N H 0.374749 0.622646 0.601602 0.033 Uiso 1 1 calc R U . . .
H01O H 0.366548 0.531136 0.670120 0.033 Uiso 1 1 calc R U . . .
C01F C 0.0810(4) 0.4082(5) 0.2430(2) 0.0267(11) Uani 1 1 d . . . . .
H01P H 0.138255 0.335072 0.243317 0.040 Uiso 1 1 calc R U . . .
H01Q H 0.012265 0.391411 0.203198 0.040 Uiso 1 1 calc R U . . .
H01R H 0.059818 0.406305 0.288550 0.040 Uiso 1 1 calc R U . . .
C42 C 0.5666(4) 0.3181(5) 1.0228(3) 0.0381(13) Uani 1 1 d . . . . .
H01S H 0.543640 0.242278 0.987727 0.057 Uiso 1 1 calc R U . . .
H01T H 0.610632 0.279190 1.068995 0.057 Uiso 1 1 calc R U . . .
H01U H 0.614610 0.385439 1.005654 0.057 Uiso 1 1 calc R U . . .
C14 C 0.7721(4) 0.4448(5) 0.8460(2) 0.0331(13) Uani 1 1 d . . . . .
H14 H 0.770541 0.399608 0.801989 0.040 Uiso 1 1 calc R U . . .
C41 C 0.1865(4) 0.5101(6) 0.9158(2) 0.0346(13) Uani 1 1 d . . . . .
H01V H 0.112290 0.531247 0.921338 0.042 Uiso 1 1 calc R U . . .
C19 C 1.0086(4) 0.3104(5) 1.0395(2) 0.0375(13) Uani 1 1 d . . . . .
H19A H 0.958850 0.231574 1.018409 0.056 Uiso 1 1 calc R U . . .
H19B H 1.051368 0.287077 1.088848 0.056 Uiso 1 1 calc R U . . .
H19C H 1.063022 0.329223 1.010932 0.056 Uiso 1 1 calc R U . . .
C40 C 0.2740(4) 0.4673(6) 0.9757(2) 0.0360(13) Uani 1 1 d . . . . .
H01W H 0.258512 0.460916 1.021284 0.043 Uiso 1 1 calc R U . . .


_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 C4 1.348(5) . ?
O1 C3 1.470(5) . ?
O6 C27 1.347(5) . ?
O6 C24 1.472(5) . ?
O3 C6 1.230(5) . ?
O8 C29 1.235(5) . ?
O4 C11 1.235(5) . ?
O9 C34 1.226(5) . ?
O7 C27 1.216(5) . ?
O2 C4 1.218(5) . ?
O5 C16 1.371(5) . ?
O5 C19 1.426(5) . ?
O10 C39 1.373(5) . ?
O10 C42 1.420(5) . ?
N3 C11 1.334(5) . ?
N3 C12 1.447(5) . ?
N3 H3 0.8600 . ?
N1 C4 1.332(5) . ?
N1 C5 1.441(5) . ?
N1 H1 0.8600 . ?
N4 C27 1.332(5) . ?
N4 C28 1.445(5) . ?
N4 H4 0.8600 . ?
N2 C6 1.344(5) . ?
N2 C10 1.456(5) . ?
N2 C7 1.474(5) . ?
N6 C34 1.343(5) . ?
N6 C35 1.445(5) . ?
N6 H6 0.8600 . ?
N5 C29 1.337(5) . ?
N5 C33 1.456(5) . ?
N5 C30 1.471(5) . ?
C11 C10 1.530(6) . ?
C6 C5 1.504(5) . ?
C34 C33 1.518(6) . ?
C29 C28 1.511(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C12 C13 1.499(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C39 C38 1.369(5) . ?
C39 C40 1.376(6) . ?
C13 C14 1.378(6) . ?
C13 C18 1.389(6) . ?
C38 C37 1.389(6) . ?
C38 H00R 0.9300 . ?
C10 C9 1.534(6) . ?
C10 H10 0.9800 . ?
C28 H00A 0.9700 . ?
C28 H00B 0.9700 . ?
C18 C17 1.382(6) . ?
C18 H18 0.9300 . ?
C36 C37 1.368(6) . ?
C36 C41 1.384(6) . ?
C36 C35 1.512(6) . ?
C33 C32 1.530(6) . ?
C33 H00W 0.9800 . ?
C31 C32 1.518(6) . ?
C31 C30 1.524(5) . ?
C31 H00C 0.9700 . ?
C31 H00D 0.9700 . ?
C8 C7 1.519(5) . ?
C8 C9 1.522(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C26 C24 1.521(6) . ?
C26 H01A 0.9600 . ?
C26 H01B 0.9600 . ?
C26 H01C 0.9600 . ?
C24 C25 1.514(6) . ?
C24 C23 1.521(5) . ?
C16 C15 1.367(6) . ?
C16 C17 1.379(6) . ?
C35 H01D 0.9700 . ?
C35 H01E 0.9700 . ?
C25 H01F 0.9600 . ?
C25 H01G 0.9600 . ?
C25 H01H 0.9600 . ?
C2 C3 1.514(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C37 H016 0.9300 . ?
C30 H01I 0.9700 . ?
C30 H01J 0.9700 . ?
C3 C01F 1.523(6) . ?
C3 C1 1.526(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C17 H17 0.9300 . ?
C15 C14 1.389(6) . ?
C15 H15 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C23 H01K 0.9600 . ?
C23 H01L 0.9600 . ?
C23 H01M 0.9600 . ?
C32 H01N 0.9700 . ?
C32 H01O 0.9700 . ?
C01F H01P 0.9600 . ?
C01F H01Q 0.9600 . ?
C01F H01R 0.9600 . ?
C42 H01S 0.9600 . ?
C42 H01T 0.9600 . ?
C42 H01U 0.9600 . ?
C14 H14 0.9300 . ?
C41 C40 1.373(6) . ?
C41 H01V 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C40 H01W 0.9300 . ?

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
C4 O1 C3 119.5(3) . . ?
C27 O6 C24 120.2(3) . . ?
C16 O5 C19 116.2(4) . . ?
C39 O10 C42 116.7(3) . . ?
C11 N3 C12 123.2(4) . . ?
C11 N3 H3 118.4 . . ?
C12 N3 H3 118.4 . . ?
C4 N1 C5 120.3(4) . . ?
C4 N1 H1 119.9 . . ?
C5 N1 H1 119.9 . . ?
C27 N4 C28 121.1(4) . . ?
C27 N4 H4 119.5 . . ?
C28 N4 H4 119.5 . . ?
C6 N2 C10 120.5(4) . . ?
C6 N2 C7 126.3(4) . . ?
C10 N2 C7 112.8(3) . . ?
C34 N6 C35 122.7(4) . . ?
C34 N6 H6 118.6 . . ?
C35 N6 H6 118.6 . . ?
C29 N5 C33 120.4(4) . . ?
C29 N5 C30 126.0(4) . . ?
C33 N5 C30 113.5(3) . . ?
O2 C4 N1 124.2(4) . . ?
O2 C4 O1 124.2(4) . . ?
N1 C4 O1 111.6(4) . . ?
O4 C11 N3 123.6(4) . . ?
O4 C11 C10 122.0(4) . . ?
N3 C11 C10 114.3(4) . . ?
O7 C27 N4 124.7(4) . . ?
O7 C27 O6 124.5(4) . . ?
N4 C27 O6 110.8(4) . . ?
O3 C6 N2 121.8(4) . . ?
O3 C6 C5 122.8(4) . . ?
N2 C6 C5 115.4(4) . . ?
O9 C34 N6 122.8(4) . . ?
O9 C34 C33 122.7(4) . . ?
N6 C34 C33 114.3(4) . . ?
O8 C29 N5 122.8(4) . . ?
O8 C29 C28 121.8(4) . . ?
N5 C29 C28 115.4(4) . . ?
N1 C5 C6 111.1(3) . . ?
N1 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N3 C12 C13 113.7(3) . . ?
N3 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N3 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C38 C39 O10 124.7(4) . . ?
C38 C39 C40 119.0(4) . . ?
O10 C39 C40 116.4(4) . . ?
C14 C13 C18 117.0(4) . . ?
C14 C13 C12 119.7(4) . . ?
C18 C13 C12 123.2(4) . . ?
C39 C38 C37 119.4(4) . . ?
C39 C38 H00R 120.3 . . ?
C37 C38 H00R 120.3 . . ?
N2 C10 C11 111.7(3) . . ?
N2 C10 C9 103.1(3) . . ?
C11 C10 C9 110.1(3) . . ?
N2 C10 H10 110.6 . . ?
C11 C10 H10 110.6 . . ?
C9 C10 H10 110.6 . . ?
N4 C28 C29 111.4(4) . . ?
N4 C28 H00A 109.3 . . ?
C29 C28 H00A 109.3 . . ?
N4 C28 H00B 109.3 . . ?
C29 C28 H00B 109.3 . . ?
H00A C28 H00B 108.0 . . ?
C17 C18 C13 121.6(4) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C37 C36 C41 117.0(4) . . ?
C37 C36 C35 122.8(4) . . ?
C41 C36 C35 120.2(4) . . ?
N5 C33 C34 111.8(3) . . ?
N5 C33 C32 102.2(3) . . ?
C34 C33 C32 110.5(3) . . ?
N5 C33 H00W 110.7 . . ?
C34 C33 H00W 110.7 . . ?
C32 C33 H00W 110.7 . . ?
C32 C31 C30 103.7(4) . . ?
C32 C31 H00C 111.0 . . ?
C30 C31 H00C 111.0 . . ?
C32 C31 H00D 111.0 . . ?
C30 C31 H00D 111.0 . . ?
H00C C31 H00D 109.0 . . ?
C7 C8 C9 104.0(4) . . ?
C7 C8 H8A 111.0 . . ?
C9 C8 H8A 111.0 . . ?
C7 C8 H8B 111.0 . . ?
C9 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
N2 C7 C8 103.7(3) . . ?
N2 C7 H7A 111.0 . . ?
C8 C7 H7A 111.0 . . ?
N2 C7 H7B 111.0 . . ?
C8 C7 H7B 111.0 . . ?
H7A C7 H7B 109.0 . . ?
C24 C26 H01A 109.5 . . ?
C24 C26 H01B 109.5 . . ?
H01A C26 H01B 109.5 . . ?
C24 C26 H01C 109.5 . . ?
H01A C26 H01C 109.5 . . ?
H01B C26 H01C 109.5 . . ?
O6 C24 C25 101.9(3) . . ?
O6 C24 C23 109.1(3) . . ?
C25 C24 C23 111.4(4) . . ?
O6 C24 C26 111.6(3) . . ?
C25 C24 C26 110.3(4) . . ?
C23 C24 C26 112.2(4) . . ?
C15 C16 O5 124.1(4) . . ?
C15 C16 C17 119.5(4) . . ?
O5 C16 C17 116.4(4) . . ?
N6 C35 C36 114.9(3) . . ?
N6 C35 H01D 108.5 . . ?
C36 C35 H01D 108.5 . . ?
N6 C35 H01E 108.5 . . ?
C36 C35 H01E 108.5 . . ?
H01D C35 H01E 107.5 . . ?
C24 C25 H01F 109.5 . . ?
C24 C25 H01G 109.5 . . ?
H01F C25 H01G 109.5 . . ?
C24 C25 H01H 109.5 . . ?
H01F C25 H01H 109.5 . . ?
H01G C25 H01H 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C36 C37 C38 122.5(4) . . ?
C36 C37 H016 118.8 . . ?
C38 C37 H016 118.8 . . ?
N5 C30 C31 103.1(3) . . ?
N5 C30 H01I 111.1 . . ?
C31 C30 H01I 111.1 . . ?
N5 C30 H01J 111.1 . . ?
C31 C30 H01J 111.1 . . ?
H01I C30 H01J 109.1 . . ?
O1 C3 C2 101.9(3) . . ?
O1 C3 C01F 112.0(3) . . ?
C2 C3 C01F 110.6(3) . . ?
O1 C3 C1 109.1(3) . . ?
C2 C3 C1 111.4(4) . . ?
C01F C3 C1 111.5(4) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C8 C9 C10 104.4(3) . . ?
C8 C9 H9A 110.9 . . ?
C10 C9 H9A 110.9 . . ?
C8 C9 H9B 110.9 . . ?
C10 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
C24 C23 H01K 109.5 . . ?
C24 C23 H01L 109.5 . . ?
H01K C23 H01L 109.5 . . ?
C24 C23 H01M 109.5 . . ?
H01K C23 H01M 109.5 . . ?
H01L C23 H01M 109.5 . . ?
C31 C32 C33 104.5(4) . . ?
C31 C32 H01N 110.9 . . ?
C33 C32 H01N 110.9 . . ?
C31 C32 H01O 110.9 . . ?
C33 C32 H01O 110.9 . . ?
H01N C32 H01O 108.9 . . ?
C3 C01F H01P 109.5 . . ?
C3 C01F H01Q 109.5 . . ?
H01P C01F H01Q 109.5 . . ?
C3 C01F H01R 109.5 . . ?
H01P C01F H01R 109.5 . . ?
H01Q C01F H01R 109.5 . . ?
O10 C42 H01S 109.5 . . ?
O10 C42 H01T 109.5 . . ?
H01S C42 H01T 109.5 . . ?
O10 C42 H01U 109.5 . . ?
H01S C42 H01U 109.5 . . ?
H01T C42 H01U 109.5 . . ?
C13 C14 C15 121.9(4) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C40 C41 C36 121.3(4) . . ?
C40 C41 H01V 119.4 . . ?
C36 C41 H01V 119.4 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C41 C40 C39 120.8(4) . . ?
C41 C40 H01W 119.6 . . ?
C39 C40 H01W 119.6 . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.064

