# 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. 
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#######################################################################

data_3aa
_database_code_depnum_ccdc_archive 'CCDC 2263461'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2023-05-16 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-05-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H56 N2 O4'
_chemical_formula_sum            'C42 H56 N2 O4'
_chemical_formula_weight         652.88
_chemical_absolute_configuration unk
_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      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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   9.2466(7)
_cell_length_b                   11.7371(8)
_cell_length_c                   33.379(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3622.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5710
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.395
_cell_measurement_theta_min      2.285
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0538 before and 0.0455 after correction.
The Ratio of minimum to maximum transmission is 0.9066.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            23423
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         1.839
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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                   Sealed-tube
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                5377
_reflns_number_total             7340
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Flack x determined using 1811 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.024
_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)+(0.0498P)²+0.1286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1021
_refine_special_details          ?
_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 C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C17C(H17C), C14C(H14C), C8C(H8C), C7C(H7C), C5C(H5C),
 C3C(H3C), C12C(H12C), C9C(H9C)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2B,H2C), C6C(H6CA,H6CB), C4C(H4CA,H4CB), C11C(H11A,H11B), C1C(H1CA,H1CB),
 C2C(H2CA,H2CB), C16C(H16A,H16B), C15C(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C6B(H6B), C5B(H5BA), C4B(H4B), C3B(H3B), C2B(H2BA),
 C7A(H7A), C6A(H6A), C5A(H5AA), C1A(H1A)
2.d Idealised Me refined as rotating group:
 C21C(H21A,H21B,H21C), C20C(H20A,H20B,H20C), C19C(H19A,H19B,H19C), C18C(H18A,
 H18B,H18C), C5(H5A,H5B,H5D), C22C(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.6725(2) 0.09241(18) 0.83967(6) 0.0686(6) Uani 1 1 d . . . . .
O2 O 0.45950(19) 0.11419(14) 0.65849(5) 0.0410(4) Uani 1 1 d . . . . .
O1 O -0.0761(3) 0.4349(2) 0.57500(7) 0.0785(7) Uani 1 1 d . . . . .
N1 N 0.1669(3) 0.5885(2) 0.45739(8) 0.0614(7) Uani 1 1 d . . . . .
O3 O 0.2060(2) 0.16136(15) 0.77543(5) 0.0495(5) Uani 1 1 d . . . . .
N2 N 0.0566(3) 0.4846(2) 0.52100(8) 0.0539(6) Uani 1 1 d . . . . .
H2 H 0.144(4) 0.472(3) 0.5090(9) 0.058(9) Uiso 1 1 d . . . . .
C13C C 0.2181(3) 0.0369(2) 0.65484(7) 0.0355(6) Uani 1 1 d . . . . .
C2A C 0.1481(6) 0.7167(3) 0.40194(11) 0.0876(12) Uani 1 1 d . . . . .
H2A H 0.192774 0.749792 0.379849 0.105 Uiso 1 1 calc R U . . .
C3A C 0.0122(5) 0.7438(3) 0.41127(10) 0.0755(11) Uani 1 1 d . . . . .
H3A H -0.038666 0.795372 0.395483 0.091 Uiso 1 1 calc R U . . .
C4A C -0.0542(4) 0.6946(2) 0.44491(9) 0.0577(8) Uani 1 1 d . . . . .
C9A C 0.0299(4) 0.6171(2) 0.46741(8) 0.0501(7) Uani 1 1 d . . . . .
C8A C -0.0311(4) 0.5654(2) 0.50207(8) 0.0487(7) Uani 1 1 d . . . . .
C1 C 0.0283(4) 0.4201(2) 0.55385(9) 0.0534(7) Uani 1 1 d . . . . .
C2 C 0.1378(3) 0.3290(2) 0.56319(9) 0.0520(7) Uani 1 1 d . . . . .
H2B H 0.172742 0.339665 0.590338 0.062 Uiso 1 1 calc R U . . .
H2C H 0.219619 0.337228 0.545221 0.062 Uiso 1 1 calc R U . . .
C3 C 0.0766(3) 0.20845(19) 0.55911(7) 0.0398(6) Uani 1 1 d . . . . .
H3 H -0.019206 0.208944 0.571677 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1696(3) 0.1205(2) 0.58234(7) 0.0398(6) Uani 1 1 d . . . . .
H4 H 0.128749 0.044984 0.576886 0.048 Uiso 1 1 calc R U . . .
C17C C 0.1662(3) 0.13768(19) 0.62795(7) 0.0369(6) Uani 1 1 d . . . . .
H17C H 0.228231 0.203165 0.634008 0.044 Uiso 1 1 calc R U . . .
C14C C 0.1731(3) 0.0835(2) 0.69602(7) 0.0381(6) Uani 1 1 d . . . . .
H14C H 0.233492 0.150614 0.700944 0.046 Uiso 1 1 calc R U . . .
C8C C 0.2007(3) 0.0023(2) 0.73054(7) 0.0406(6) Uani 1 1 d . . . . .
H8C H 0.146314 -0.067605 0.725050 0.049 Uiso 1 1 calc R U . . .
C7C C 0.1464(3) 0.0493(2) 0.77023(8) 0.0451(7) Uani 1 1 d . . . . .
H7C H 0.040926 0.056263 0.768671 0.054 Uiso 1 1 calc R U . . .
C6C C 0.1831(3) -0.0295(3) 0.80504(8) 0.0531(7) Uani 1 1 d . . . . .
H6CA H 0.123228 -0.097134 0.803214 0.064 Uiso 1 1 calc R U . . .
H6CB H 0.159268 0.008794 0.829946 0.064 Uiso 1 1 calc R U . . .
C5C C 0.3413(3) -0.0655(2) 0.80633(8) 0.0490(7) Uani 1 1 d . . . . .
H5C H 0.347403 -0.127036 0.826103 0.059 Uiso 1 1 calc R U . . .
C4C C 0.4390(3) 0.0297(2) 0.82172(8) 0.0503(7) Uani 1 1 d . . . . .
H4CA H 0.431381 0.094459 0.803791 0.060 Uiso 1 1 calc R U . . .
H4CB H 0.404855 0.053707 0.847875 0.060 Uiso 1 1 calc R U . . .
C3C C 0.5957(3) -0.0044(3) 0.82506(8) 0.0532(8) Uani 1 1 d . . . . .
H3C H 0.604030 -0.066103 0.844724 0.064 Uiso 1 1 calc R U . . .
C21C C 0.8073(4) 0.0686(4) 0.85594(12) 0.0866(11) Uani 1 1 d . . . . .
H21A H 0.795533 0.024956 0.880034 0.130 Uiso 1 1 calc R U . . .
H21B H 0.856156 0.138708 0.862038 0.130 Uiso 1 1 calc R U . . .
H21C H 0.863475 0.025843 0.837006 0.130 Uiso 1 1 calc R U . . .
C12C C 0.3793(3) 0.00965(19) 0.65592(7) 0.0369(6) Uani 1 1 d . . . . .
H12C H 0.405336 -0.028603 0.630838 0.044 Uiso 1 1 calc R U . . .
C11C C 0.4160(3) -0.0700(2) 0.69083(7) 0.0451(7) Uani 1 1 d . . . . .
H11A H 0.520199 -0.078743 0.692113 0.054 Uiso 1 1 calc R U . . .
H11B H 0.374996 -0.144426 0.685288 0.054 Uiso 1 1 calc R U . . .
C9C C 0.3615(3) -0.0298(2) 0.73204(7) 0.0384(6) Uani 1 1 d . . . . .
H9C H 0.414772 0.039931 0.738534 0.046 Uiso 1 1 calc R U . . .
C10C C 0.3941(3) -0.1168(2) 0.76610(8) 0.0453(7) Uani 1 1 d . . . . .
C20C C 0.3162(4) -0.2313(2) 0.75796(9) 0.0652(9) Uani 1 1 d . . . . .
H20A H 0.328126 -0.280800 0.780610 0.098 Uiso 1 1 calc R U . . .
H20B H 0.357014 -0.266543 0.734603 0.098 Uiso 1 1 calc R U . . .
H20C H 0.215022 -0.217512 0.753613 0.098 Uiso 1 1 calc R U . . .
C1C C 0.5546(4) -0.1447(2) 0.77014(8) 0.0550(8) Uani 1 1 d . . . . .
H1CA H 0.564920 -0.208213 0.788495 0.066 Uiso 1 1 calc R U . . .
H1CB H 0.590307 -0.169336 0.744228 0.066 Uiso 1 1 calc R U . . .
C2C C 0.6496(3) -0.0475(2) 0.78488(8) 0.0557(8) Uani 1 1 d . . . . .
H2CA H 0.748623 -0.073738 0.787505 0.067 Uiso 1 1 calc R U . . .
H2CB H 0.648084 0.014190 0.765526 0.067 Uiso 1 1 calc R U . . .
C19C C 0.6023(3) 0.1052(3) 0.64447(9) 0.0611(8) Uani 1 1 d . . . . .
H19A H 0.656247 0.055729 0.661833 0.092 Uiso 1 1 calc R U . . .
H19B H 0.646246 0.179242 0.644173 0.092 Uiso 1 1 calc R U . . .
H19C H 0.601847 0.074334 0.617834 0.092 Uiso 1 1 calc R U . . .
C18C C 0.1369(3) -0.0735(2) 0.64360(8) 0.0502(7) Uani 1 1 d . . . . .
H18A H 0.154887 -0.130688 0.663554 0.075 Uiso 1 1 calc R U . . .
H18B H 0.170181 -0.100189 0.618026 0.075 Uiso 1 1 calc R U . . .
H18C H 0.034963 -0.058320 0.642232 0.075 Uiso 1 1 calc R U . . .
C5 C 0.3242(3) 0.1200(3) 0.56669(8) 0.0541(8) Uani 1 1 d . . . . .
H5A H 0.374462 0.185715 0.576683 0.081 Uiso 1 1 calc R U . . .
H5B H 0.323084 0.121974 0.537942 0.081 Uiso 1 1 calc R U . . .
H5D H 0.372441 0.052195 0.575582 0.081 Uiso 1 1 calc R U . . .
C1B C 0.0561(3) 0.1672(2) 0.51648(8) 0.0453(7) Uani 1 1 d . . . . .
C6B C -0.0361(3) 0.0757(2) 0.51024(9) 0.0559(8) Uani 1 1 d . . . . .
H6B H -0.089464 0.047437 0.531664 0.067 Uiso 1 1 calc R U . . .
C5B C -0.0508(4) 0.0256(3) 0.47311(12) 0.0764(11) Uani 1 1 d . . . . .
H5BA H -0.112240 -0.036375 0.469746 0.092 Uiso 1 1 calc R U . . .
C4B C 0.0254(5) 0.0674(4) 0.44132(12) 0.0894(14) Uani 1 1 d . . . . .
H4B H 0.015951 0.033793 0.416215 0.107 Uiso 1 1 calc R U . . .
C3B C 0.1150(5) 0.1581(4) 0.44635(10) 0.0814(12) Uani 1 1 d . . . . .
H3B H 0.165778 0.186927 0.424533 0.098 Uiso 1 1 calc R U . . .
C2B C 0.1314(4) 0.2083(3) 0.48382(9) 0.0612(8) Uani 1 1 d . . . . .
H2BA H 0.193555 0.269965 0.486903 0.073 Uiso 1 1 calc R U . . .
C7A C -0.1692(4) 0.5915(2) 0.51300(10) 0.0612(8) Uani 1 1 d . . . . .
H7A H -0.208959 0.558789 0.535863 0.073 Uiso 1 1 calc R U . . .
C6A C -0.2517(4) 0.6673(3) 0.49002(12) 0.0708(10) Uani 1 1 d . . . . .
H6A H -0.346218 0.683307 0.497703 0.085 Uiso 1 1 calc R U . . .
C5A C -0.1972(4) 0.7174(2) 0.45710(11) 0.0681(10) Uani 1 1 d . . . . .
H5AA H -0.254118 0.767350 0.442302 0.082 Uiso 1 1 calc R U . . .
C1A C 0.2230(5) 0.6381(3) 0.42566(11) 0.0797(11) Uani 1 1 d . . . . .
H1A H 0.317538 0.619910 0.418600 0.096 Uiso 1 1 calc R U . . .
C16C C 0.0151(3) 0.1639(3) 0.64530(8) 0.0507(7) Uani 1 1 d . . . . .
H16A H -0.058689 0.121447 0.631014 0.061 Uiso 1 1 calc R U . . .
H16B H -0.006271 0.244536 0.643072 0.061 Uiso 1 1 calc R U . . .
C15C C 0.0199(3) 0.1273(3) 0.68982(8) 0.0544(8) Uani 1 1 d . . . . .
H15A H 0.000241 0.191585 0.707271 0.065 Uiso 1 1 calc R U . . .
H15B H -0.050436 0.067897 0.695138 0.065 Uiso 1 1 calc R U . . .
C22C C 0.1226(4) 0.2344(3) 0.79887(10) 0.0772(10) Uani 1 1 d . . . . .
H22A H 0.028185 0.242067 0.787225 0.116 Uiso 1 1 calc R U . . .
H22B H 0.168232 0.307804 0.800124 0.116 Uiso 1 1 calc R U . . .
H22C H 0.113977 0.203704 0.825422 0.116 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
O4 C3C 1.426(4) . ?
O4 C21C 1.388(4) . ?
O2 C12C 1.436(3) . ?
O2 C19C 1.405(3) . ?
O1 C1 1.209(4) . ?
N1 C9A 1.353(4) . ?
N1 C1A 1.315(4) . ?
O3 C7C 1.436(3) . ?
O3 C22C 1.394(3) . ?
N2 H2 0.91(3) . ?
N2 C8A 1.399(4) . ?
N2 C1 1.358(4) . ?
C13C C17C 1.561(3) . ?
C13C C14C 1.537(3) . ?
C13C C12C 1.525(4) . ?
C13C C18C 1.544(3) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.333(5) . ?
C2A C1A 1.399(5) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.404(5) . ?
C4A C9A 1.413(4) . ?
C4A C5A 1.408(5) . ?
C9A C8A 1.423(4) . ?
C8A C7A 1.363(4) . ?
C1 C2 1.505(4) . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C2 C3 1.530(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.552(3) . ?
C3 C1B 1.515(4) . ?
C4 H4 0.9800 . ?
C4 C17C 1.536(3) . ?
C4 C5 1.522(4) . ?
C17C H17C 0.9800 . ?
C17C C16C 1.544(4) . ?
C14C H14C 0.9800 . ?
C14C C8C 1.517(3) . ?
C14C C15C 1.521(4) . ?
C8C H8C 0.9800 . ?
C8C C7C 1.521(4) . ?
C8C C9C 1.534(4) . ?
C7C H7C 0.9800 . ?
C7C C6C 1.523(4) . ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
C6C C5C 1.524(4) . ?
C5C H5C 0.9800 . ?
C5C C4C 1.526(4) . ?
C5C C10C 1.551(4) . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
C4C C3C 1.508(4) . ?
C3C H3C 0.9800 . ?
C3C C2C 1.517(4) . ?
C21C H21A 0.9600 . ?
C21C H21B 0.9600 . ?
C21C H21C 0.9600 . ?
C12C H12C 0.9800 . ?
C12C C11C 1.532(3) . ?
C11C H11A 0.9700 . ?
C11C H11B 0.9700 . ?
C11C C9C 1.539(3) . ?
C9C H9C 0.9800 . ?
C9C C10C 1.557(3) . ?
C10C C20C 1.549(4) . ?
C10C C1C 1.526(4) . ?
C20C H20A 0.9600 . ?
C20C H20B 0.9600 . ?
C20C H20C 0.9600 . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C C2C 1.521(4) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C19C H19A 0.9600 . ?
C19C H19B 0.9600 . ?
C19C H19C 0.9600 . ?
C18C H18A 0.9600 . ?
C18C H18B 0.9600 . ?
C18C H18C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5D 0.9600 . ?
C1B C6B 1.387(4) . ?
C1B C2B 1.380(4) . ?
C6B H6B 0.9300 . ?
C6B C5B 1.378(4) . ?
C5B H5BA 0.9300 . ?
C5B C4B 1.365(6) . ?
C4B H4B 0.9300 . ?
C4B C3B 1.360(6) . ?
C3B H3B 0.9300 . ?
C3B C2B 1.391(5) . ?
C2B H2BA 0.9300 . ?
C7A H7A 0.9300 . ?
C7A C6A 1.400(4) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.345(5) . ?
C5A H5AA 0.9300 . ?
C1A H1A 0.9300 . ?
C16C H16A 0.9700 . ?
C16C H16B 0.9700 . ?
C16C C15C 1.547(4) . ?
C15C H15A 0.9700 . ?
C15C H15B 0.9700 . ?
C22C H22A 0.9600 . ?
C22C H22B 0.9600 . ?
C22C H22C 0.9600 . ?

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
C21C O4 C3C 114.9(3) . . ?
C19C O2 C12C 113.6(2) . . ?
C1A N1 C9A 117.3(3) . . ?
C22C O3 C7C 114.8(2) . . ?
C8A N2 H2 114.8(19) . . ?
C1 N2 H2 116.0(19) . . ?
C1 N2 C8A 129.1(3) . . ?
C14C C13C C17C 99.27(18) . . ?
C14C C13C C18C 112.6(2) . . ?
C12C C13C C17C 118.2(2) . . ?
C12C C13C C14C 108.6(2) . . ?
C12C C13C C18C 107.8(2) . . ?
C18C C13C C17C 110.3(2) . . ?
C3A C2A H2A 120.3 . . ?
C3A C2A C1A 119.5(4) . . ?
C1A C2A H2A 120.3 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.1(3) . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C9A 116.7(3) . . ?
C3A C4A C5A 124.3(3) . . ?
C5A C4A C9A 119.0(3) . . ?
N1 C9A C4A 122.9(3) . . ?
N1 C9A C8A 117.8(3) . . ?
C4A C9A C8A 119.3(3) . . ?
N2 C8A C9A 115.2(3) . . ?
C7A C8A N2 125.1(3) . . ?
C7A C8A C9A 119.5(3) . . ?
O1 C1 N2 123.1(3) . . ?
O1 C1 C2 121.2(3) . . ?
N2 C1 C2 115.7(3) . . ?
C1 C2 H2B 109.0 . . ?
C1 C2 H2C 109.0 . . ?
C1 C2 C3 112.9(2) . . ?
H2B C2 H2C 107.8 . . ?
C3 C2 H2B 109.0 . . ?
C3 C2 H2C 109.0 . . ?
C2 C3 H3 106.9 . . ?
C2 C3 C4 111.5(2) . . ?
C4 C3 H3 106.9 . . ?
C1B C3 C2 115.2(2) . . ?
C1B C3 H3 106.9 . . ?
C1B C3 C4 109.0(2) . . ?
C3 C4 H4 107.2 . . ?
C17C C4 C3 113.4(2) . . ?
C17C C4 H4 107.2 . . ?
C5 C4 C3 110.6(2) . . ?
C5 C4 H4 107.2 . . ?
C5 C4 C17C 111.1(2) . . ?
C13C C17C H17C 107.2 . . ?
C4 C17C C13C 117.6(2) . . ?
C4 C17C H17C 107.2 . . ?
C4 C17C C16C 114.6(2) . . ?
C16C C17C C13C 102.3(2) . . ?
C16C C17C H17C 107.2 . . ?
C13C C14C H14C 106.3 . . ?
C8C C14C C13C 114.2(2) . . ?
C8C C14C H14C 106.3 . . ?
C8C C14C C15C 118.2(2) . . ?
C15C C14C C13C 104.6(2) . . ?
C15C C14C H14C 106.3 . . ?
C14C C8C H8C 107.3 . . ?
C14C C8C C7C 112.2(2) . . ?
C14C C8C C9C 110.04(19) . . ?
C7C C8C H8C 107.3 . . ?
C7C C8C C9C 112.4(2) . . ?
C9C C8C H8C 107.3 . . ?
O3 C7C C8C 108.1(2) . . ?
O3 C7C H7C 108.2 . . ?
O3 C7C C6C 112.2(2) . . ?
C8C C7C H7C 108.2 . . ?
C8C C7C C6C 111.8(2) . . ?
C6C C7C H7C 108.2 . . ?
C7C C6C H6CA 108.8 . . ?
C7C C6C H6CB 108.8 . . ?
C7C C6C C5C 113.8(2) . . ?
H6CA C6C H6CB 107.7 . . ?
C5C C6C H6CA 108.8 . . ?
C5C C6C H6CB 108.8 . . ?
C6C C5C H5C 106.2 . . ?
C6C C5C C4C 112.0(2) . . ?
C6C C5C C10C 112.7(2) . . ?
C4C C5C H5C 106.2 . . ?
C4C C5C C10C 112.9(2) . . ?
C10C C5C H5C 106.2 . . ?
C5C C4C H4CA 108.9 . . ?
C5C C4C H4CB 108.9 . . ?
H4CA C4C H4CB 107.7 . . ?
C3C C4C C5C 113.5(2) . . ?
C3C C4C H4CA 108.9 . . ?
C3C C4C H4CB 108.9 . . ?
O4 C3C C4C 107.0(2) . . ?
O4 C3C H3C 108.7 . . ?
O4 C3C C2C 113.8(3) . . ?
C4C C3C H3C 108.7 . . ?
C4C C3C C2C 109.8(2) . . ?
C2C C3C H3C 108.7 . . ?
O4 C21C H21A 109.5 . . ?
O4 C21C H21B 109.5 . . ?
O4 C21C H21C 109.5 . . ?
H21A C21C H21B 109.5 . . ?
H21A C21C H21C 109.5 . . ?
H21B C21C H21C 109.5 . . ?
O2 C12C C13C 109.09(18) . . ?
O2 C12C H12C 108.4 . . ?
O2 C12C C11C 111.2(2) . . ?
C13C C12C H12C 108.4 . . ?
C13C C12C C11C 111.2(2) . . ?
C11C C12C H12C 108.4 . . ?
C12C C11C H11A 108.6 . . ?
C12C C11C H11B 108.6 . . ?
C12C C11C C9C 114.9(2) . . ?
H11A C11C H11B 107.5 . . ?
C9C C11C H11A 108.6 . . ?
C9C C11C H11B 108.6 . . ?
C8C C9C C11C 111.3(2) . . ?
C8C C9C H9C 106.8 . . ?
C8C C9C C10C 111.9(2) . . ?
C11C C9C H9C 106.8 . . ?
C11C C9C C10C 112.85(19) . . ?
C10C C9C H9C 106.8 . . ?
C5C C10C C9C 108.47(19) . . ?
C20C C10C C5C 110.0(2) . . ?
C20C C10C C9C 110.5(2) . . ?
C1C C10C C5C 108.2(2) . . ?
C1C C10C C9C 113.2(2) . . ?
C1C C10C C20C 106.4(2) . . ?
C10C C20C H20A 109.5 . . ?
C10C C20C H20B 109.5 . . ?
C10C C20C H20C 109.5 . . ?
H20A C20C H20B 109.5 . . ?
H20A C20C H20C 109.5 . . ?
H20B C20C H20C 109.5 . . ?
C10C C1C H1CA 108.4 . . ?
C10C C1C H1CB 108.4 . . ?
H1CA C1C H1CB 107.5 . . ?
C2C C1C C10C 115.4(2) . . ?
C2C C1C H1CA 108.4 . . ?
C2C C1C H1CB 108.4 . . ?
C3C C2C C1C 110.2(3) . . ?
C3C C2C H2CA 109.6 . . ?
C3C C2C H2CB 109.6 . . ?
C1C C2C H2CA 109.6 . . ?
C1C C2C H2CB 109.6 . . ?
H2CA C2C H2CB 108.1 . . ?
O2 C19C H19A 109.5 . . ?
O2 C19C H19B 109.5 . . ?
O2 C19C H19C 109.5 . . ?
H19A C19C H19B 109.5 . . ?
H19A C19C H19C 109.5 . . ?
H19B C19C H19C 109.5 . . ?
C13C C18C H18A 109.5 . . ?
C13C C18C H18B 109.5 . . ?
C13C C18C H18C 109.5 . . ?
H18A C18C H18B 109.5 . . ?
H18A C18C H18C 109.5 . . ?
H18B C18C H18C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5D 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5D 109.5 . . ?
H5B C5 H5D 109.5 . . ?
C6B C1B C3 117.7(3) . . ?
C2B C1B C3 124.5(3) . . ?
C2B C1B C6B 117.5(3) . . ?
C1B C6B H6B 119.1 . . ?
C5B C6B C1B 121.7(3) . . ?
C5B C6B H6B 119.1 . . ?
C6B C5B H5BA 120.2 . . ?
C4B C5B C6B 119.7(4) . . ?
C4B C5B H5BA 120.2 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0(3) . . ?
C3B C4B H4B 120.0 . . ?
C4B C3B H3B 119.7 . . ?
C4B C3B C2B 120.6(4) . . ?
C2B C3B H3B 119.7 . . ?
C1B C2B C3B 120.5(3) . . ?
C1B C2B H2BA 119.8 . . ?
C3B C2B H2BA 119.8 . . ?
C8A C7A H7A 119.8 . . ?
C8A C7A C6A 120.4(3) . . ?
C6A C7A H7A 119.8 . . ?
C7A C6A H6A 119.3 . . ?
C5A C6A C7A 121.4(4) . . ?
C5A C6A H6A 119.3 . . ?
C4A C5A H5AA 119.8 . . ?
C6A C5A C4A 120.3(3) . . ?
C6A C5A H5AA 119.8 . . ?
N1 C1A C2A 123.5(4) . . ?
N1 C1A H1A 118.2 . . ?
C2A C1A H1A 118.2 . . ?
C17C C16C H16A 110.5 . . ?
C17C C16C H16B 110.5 . . ?
C17C C16C C15C 106.2(2) . . ?
H16A C16C H16B 108.7 . . ?
C15C C16C H16A 110.5 . . ?
C15C C16C H16B 110.5 . . ?
C14C C15C C16C 104.5(2) . . ?
C14C C15C H15A 110.8 . . ?
C14C C15C H15B 110.8 . . ?
C16C C15C H15A 110.8 . . ?
C16C C15C H15B 110.8 . . ?
H15A C15C H15B 108.9 . . ?
O3 C22C H22A 109.5 . . ?
O3 C22C H22B 109.5 . . ?
O3 C22C H22C 109.5 . . ?
H22A C22C H22B 109.5 . . ?
H22A C22C H22C 109.5 . . ?
H22B C22C H22C 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
O4 C3C C2C C1C -175.6(2) . . . . ?
O2 C12C C11C C9C 69.4(3) . . . . ?
O1 C1 C2 C3 66.6(4) . . . . ?
N1 C9A C8A N2 -3.4(4) . . . . ?
N1 C9A C8A C7A -179.6(3) . . . . ?
O3 C7C C6C C5C -71.4(3) . . . . ?
N2 C8A C7A C6A -174.9(3) . . . . ?
N2 C1 C2 C3 -114.6(3) . . . . ?
C13C C17C C16C C15C 27.7(3) . . . . ?
C13C C14C C8C C7C -176.7(2) . . . . ?
C13C C14C C8C C9C 57.4(3) . . . . ?
C13C C14C C15C C16C -29.5(3) . . . . ?
C13C C12C C11C C9C -52.4(3) . . . . ?
C2A C3A C4A C9A 0.0(5) . . . . ?
C2A C3A C4A C5A -179.7(3) . . . . ?
C3A C2A C1A N1 -0.4(6) . . . . ?
C3A C4A C9A N1 -1.1(4) . . . . ?
C3A C4A C9A C8A 179.3(3) . . . . ?
C3A C4A C5A C6A -179.3(3) . . . . ?
C4A C9A C8A N2 176.2(2) . . . . ?
C4A C9A C8A C7A 0.0(4) . . . . ?
C9A N1 C1A C2A -0.7(5) . . . . ?
C9A C4A C5A C6A 1.0(4) . . . . ?
C9A C8A C7A C6A 1.0(4) . . . . ?
C8A N2 C1 O1 -9.6(5) . . . . ?
C8A N2 C1 C2 171.6(3) . . . . ?
C8A C7A C6A C5A -0.9(5) . . . . ?
C1 N2 C8A C9A -178.8(3) . . . . ?
C1 N2 C8A C7A -2.8(5) . . . . ?
C1 C2 C3 C4 -160.2(2) . . . . ?
C1 C2 C3 C1B 74.9(3) . . . . ?
C2 C3 C4 C17C 66.0(3) . . . . ?
C2 C3 C4 C5 -59.5(3) . . . . ?
C2 C3 C1B C6B -161.3(3) . . . . ?
C2 C3 C1B C2B 24.1(4) . . . . ?
C3 C4 C17C C13C 163.2(2) . . . . ?
C3 C4 C17C C16C 42.9(3) . . . . ?
C3 C1B C6B C5B -173.8(3) . . . . ?
C3 C1B C2B C3B 174.1(3) . . . . ?
C4 C3 C1B C6B 72.5(3) . . . . ?
C4 C3 C1B C2B -102.1(3) . . . . ?
C4 C17C C16C C15C 156.2(2) . . . . ?
C17C C13C C14C C8C 176.9(2) . . . . ?
C17C C13C C14C C15C 46.2(2) . . . . ?
C17C C13C C12C O2 43.0(3) . . . . ?
C17C C13C C12C C11C 166.0(2) . . . . ?
C17C C16C C15C C14C 0.6(3) . . . . ?
C14C C13C C17C C4 -171.2(2) . . . . ?
C14C C13C C17C C16C -44.6(2) . . . . ?
C14C C13C C12C O2 -69.0(2) . . . . ?
C14C C13C C12C C11C 54.1(3) . . . . ?
C14C C8C C7C O3 -52.5(3) . . . . ?
C14C C8C C7C C6C -176.5(2) . . . . ?
C14C C8C C9C C11C -50.6(3) . . . . ?
C14C C8C C9C C10C -177.8(2) . . . . ?
C8C C14C C15C C16C -157.8(2) . . . . ?
C8C C7C C6C C5C 50.3(3) . . . . ?
C8C C9C C10C C5C -56.2(3) . . . . ?
C8C C9C C10C C20C 64.6(3) . . . . ?
C8C C9C C10C C1C -176.3(2) . . . . ?
C7C C8C C9C C11C -176.4(2) . . . . ?
C7C C8C C9C C10C 56.3(3) . . . . ?
C7C C6C C5C C4C 75.9(3) . . . . ?
C7C C6C C5C C10C -52.8(3) . . . . ?
C6C C5C C4C C3C 177.6(2) . . . . ?
C6C C5C C10C C9C 54.3(3) . . . . ?
C6C C5C C10C C20C -66.7(3) . . . . ?
C6C C5C C10C C1C 177.4(2) . . . . ?
C5C C4C C3C O4 180.0(2) . . . . ?
C5C C4C C3C C2C 56.0(3) . . . . ?
C5C C10C C1C C2C -52.4(3) . . . . ?
C4C C5C C10C C9C -73.8(3) . . . . ?
C4C C5C C10C C20C 165.1(2) . . . . ?
C4C C5C C10C C1C 49.3(3) . . . . ?
C4C C3C C2C C1C -55.8(3) . . . . ?
C21C O4 C3C C4C 161.5(3) . . . . ?
C21C O4 C3C C2C -77.1(3) . . . . ?
C12C C13C C17C C4 71.8(3) . . . . ?
C12C C13C C17C C16C -161.6(2) . . . . ?
C12C C13C C14C C8C -59.0(3) . . . . ?
C12C C13C C14C C15C 170.2(2) . . . . ?
C12C C11C C9C C8C 50.1(3) . . . . ?
C12C C11C C9C C10C 176.9(2) . . . . ?
C11C C9C C10C C5C 177.4(2) . . . . ?
C11C C9C C10C C20C -61.9(3) . . . . ?
C11C C9C C10C C1C 57.3(3) . . . . ?
C9C C8C C7C O3 72.2(3) . . . . ?
C9C C8C C7C C6C -51.8(3) . . . . ?
C9C C10C C1C C2C 67.9(3) . . . . ?
C10C C5C C4C C3C -53.9(3) . . . . ?
C10C C1C C2C C3C 57.0(3) . . . . ?
C20C C10C C1C C2C -170.6(2) . . . . ?
C19C O2 C12C C13C -156.8(2) . . . . ?
C19C O2 C12C C11C 80.2(3) . . . . ?
C18C C13C C17C C4 -52.8(3) . . . . ?
C18C C13C C17C C16C 73.7(2) . . . . ?
C18C C13C C14C C8C 60.3(3) . . . . ?
C18C C13C C14C C15C -70.5(3) . . . . ?
C18C C13C C12C O2 168.82(19) . . . . ?
C18C C13C C12C C11C -68.1(2) . . . . ?
C5 C4 C17C C13C -71.6(3) . . . . ?
C5 C4 C17C C16C 168.0(2) . . . . ?
C1B C3 C4 C17C -165.8(2) . . . . ?
C1B C3 C4 C5 68.8(3) . . . . ?
C1B C6B C5B C4B -0.9(5) . . . . ?
C6B C1B C2B C3B -0.5(4) . . . . ?
C6B C5B C4B C3B -0.1(5) . . . . ?
C5B C4B C3B C2B 0.8(5) . . . . ?
C4B C3B C2B C1B -0.5(5) . . . . ?
C2B C1B C6B C5B 1.2(4) . . . . ?
C7A C6A C5A C4A -0.1(5) . . . . ?
C5A C4A C9A N1 178.6(3) . . . . ?
C5A C4A C9A C8A -0.9(4) . . . . ?
C1A N1 C9A C4A 1.4(4) . . . . ?
C1A N1 C9A C8A -179.0(3) . . . . ?
C1A C2A C3A C4A 0.7(6) . . . . ?
C15C C14C C8C C7C -53.0(3) . . . . ?
C15C C14C C8C C9C -178.9(2) . . . . ?
C22C O3 C7C C8C 152.4(2) . . . . ?
C22C O3 C7C C6C -83.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
