# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mo_gs_kg_390_b1_0m
_database_code_depnum_ccdc_archive 'CCDC 2367924'
loop_
_audit_author_name
_audit_author_address
Anil
;IITH
India
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2024-06-18
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H34 O4'
_chemical_formula_sum            'C46 H34 O4'
_chemical_formula_weight         650.73
_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'
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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   33.896(3)
_cell_length_b                   12.2890(10)
_cell_length_c                   16.7731(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6986.8(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5618
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1024 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.8944.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.140
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-IV Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3525
_reflns_number_total             6153
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6153
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+4.4156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1864
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-O4A \\sim C42-O4
 with sigma of 0.02
 C46A-O4A \\sim C46-O4
 with sigma of 0.02
 C42-C46A \\sim C42-C46
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C46A \\sim O4A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C46 \\sim O4: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C46A) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
Uanis(C46) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
4. Others
 Sof(C46)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(O4)=1-FVAR(1)
 Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(O4A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C11(H11), C28(H28), C22(H22), C29(H29), C8(H8), C10(H10), C19(H19),
 C20(H20), C9(H9), C5(H5), C36(H36), C7(H7), C39(H39), C37(H37), C45(H45),
 C3(H3), C4(H4), C38(H38), C41(H41), C44(H44), C43(H43)
5.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C23(H23A,H23B,H23C), C46A(H46A,H46B,H46C), C1(H1A,H1B,
 H1C), C46(H46D,H46E,H46F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O3 O 0.73767(7) 0.0059(2) 0.59433(18) 0.0857(8) Uani 1 1 d . . . . .
O2 O 0.72313(9) 0.6594(2) 0.33073(17) 0.1024(9) Uani 1 1 d . . . . .
C26 C 0.66412(8) 0.1907(2) 0.50881(19) 0.0540(8) Uani 1 1 d . . . . .
C27 C 0.66340(8) 0.2711(2) 0.56761(19) 0.0520(8) Uani 1 1 d . . . . .
C17 C 0.66485(8) 0.4978(3) 0.47254(19) 0.0555(8) Uani 1 1 d . . . . .
C14 C 0.63278(8) 0.3595(2) 0.55108(19) 0.0539(8) Uani 1 1 d . . . . .
C15 C 0.64779(8) 0.4756(2) 0.5517(2) 0.0558(8) Uani 1 1 d . . . . .
C25 C 0.63425(9) 0.2188(2) 0.44930(19) 0.0548(8) Uani 1 1 d . . . . .
C24 C 0.62359(9) 0.3365(2) 0.46087(19) 0.0546(8) Uani 1 1 d . . . . .
C12 C 0.60278(8) 0.4628(2) 0.65349(19) 0.0532(8) Uani 1 1 d . . . . .
C31 C 0.68851(9) 0.1001(3) 0.5153(2) 0.0602(9) Uani 1 1 d . . . . .
H31 H 0.688927 0.047101 0.475741 0.072 Uiso 1 1 calc R U . . .
C13 C 0.60132(8) 0.3624(2) 0.61425(19) 0.0538(8) Uani 1 1 d . . . . .
C16 C 0.63161(9) 0.5337(2) 0.6117(2) 0.0548(8) Uani 1 1 d . . . . .
C11 C 0.57867(9) 0.4819(3) 0.7181(2) 0.0638(9) Uani 1 1 d . . . . .
H11 H 0.579579 0.548219 0.744803 0.077 Uiso 1 1 calc R U . . .
C18 C 0.65170(9) 0.4172(3) 0.4209(2) 0.0563(8) Uani 1 1 d . . . . .
C30 C 0.71206(9) 0.0909(3) 0.5820(2) 0.0642(9) Uani 1 1 d . . . . .
C6 C 0.63675(10) 0.6500(3) 0.6294(2) 0.0612(9) Uani 1 1 d . . . . .
C28 C 0.68680(9) 0.2591(3) 0.6350(2) 0.0623(9) Uani 1 1 d . . . . .
H28 H 0.686179 0.311186 0.675181 0.075 Uiso 1 1 calc R U . . .
C22 C 0.68877(9) 0.5826(3) 0.4454(2) 0.0650(9) Uani 1 1 d . . . . .
H22 H 0.697143 0.637506 0.479526 0.078 Uiso 1 1 calc R U . . .
C29 C 0.71099(9) 0.1692(3) 0.6418(2) 0.0667(9) Uani 1 1 d . . . . .
H29 H 0.726736 0.160958 0.686778 0.080 Uiso 1 1 calc R U . . .
C35 C 0.58222(9) 0.3411(3) 0.4274(2) 0.0632(9) Uani 1 1 d . . . . .
C8 C 0.57592(9) 0.2812(3) 0.6388(2) 0.0647(9) Uani 1 1 d . . . . .
H8 H 0.575140 0.214508 0.612674 0.078 Uiso 1 1 calc R U . . .
C33 C 0.60659(9) 0.1644(3) 0.4072(2) 0.0632(9) Uani 1 1 d . . . . .
C10 C 0.55300(10) 0.4005(3) 0.7427(2) 0.0743(10) Uani 1 1 d . . . . .
H10 H 0.536559 0.412641 0.786209 0.089 Uiso 1 1 calc R U . . .
C19 C 0.66298(10) 0.4185(3) 0.3415(2) 0.0678(9) Uani 1 1 d . . . . .
H19 H 0.654324 0.364520 0.306781 0.081 Uiso 1 1 calc R U . . .
C21 C 0.69963(10) 0.5819(3) 0.3654(2) 0.0705(10) Uani 1 1 d . . . . .
C34 C 0.57398(9) 0.2409(3) 0.3918(2) 0.0679(10) Uani 1 1 d . . . . .
O1 O 0.57327(11) 0.8834(2) 0.6506(2) 0.1359(13) Uani 1 1 d . . . . .
C20 C 0.68717(10) 0.5007(3) 0.3146(2) 0.0745(10) Uani 1 1 d . . . . .
H20 H 0.695176 0.501517 0.261529 0.089 Uiso 1 1 calc R U . . .
C9 C 0.55158(10) 0.3020(3) 0.7035(2) 0.0757(11) Uani 1 1 d . . . . .
H9 H 0.534047 0.248771 0.720718 0.091 Uiso 1 1 calc R U . . .
C5 C 0.67388(11) 0.6935(3) 0.6443(2) 0.0723(10) Uani 1 1 d . . . . .
H5 H 0.696167 0.649451 0.641781 0.087 Uiso 1 1 calc R U . . .
C36 C 0.55559(10) 0.4261(3) 0.4266(2) 0.0788(11) Uani 1 1 d . . . . .
H36 H 0.561572 0.492673 0.450114 0.095 Uiso 1 1 calc R U . . .
C7 C 0.60436(12) 0.7171(3) 0.6337(2) 0.0783(11) Uani 1 1 d . . . . .
H7 H 0.579331 0.688398 0.625142 0.094 Uiso 1 1 calc R U . . .
C40 C 0.60612(12) 0.0454(3) 0.3905(2) 0.0750(10) Uani 1 1 d . . . . .
C32 C 0.73880(11) -0.0763(3) 0.5347(3) 0.0920(13) Uani 1 1 d . . . . .
H32A H 0.745885 -0.044350 0.484484 0.138 Uiso 1 1 calc R U . . .
H32B H 0.713293 -0.109735 0.530338 0.138 Uiso 1 1 calc R U . . .
H32C H 0.757987 -0.130345 0.549041 0.138 Uiso 1 1 calc R U . . .
C39 C 0.53818(11) 0.2270(4) 0.3513(2) 0.0896(12) Uani 1 1 d . . . . .
H39 H 0.532657 0.162257 0.324865 0.107 Uiso 1 1 calc R U . . .
C37 C 0.51907(11) 0.4084(5) 0.3890(3) 0.0951(14) Uani 1 1 d . . . . .
H37 H 0.500012 0.462817 0.389482 0.114 Uiso 1 1 calc R U . . .
C45 C 0.63835(13) -0.0046(3) 0.3554(3) 0.0902(12) Uani 1 1 d . . . . .
H45 H 0.660077 0.036823 0.340373 0.108 Uiso 1 1 calc R U . . .
C3 C 0.64518(17) 0.8697(3) 0.6651(3) 0.0983(14) Uani 1 1 d . . . . .
H3 H 0.648126 0.943316 0.676314 0.118 Uiso 1 1 calc R U . . .
C4 C 0.67739(14) 0.8019(4) 0.6628(3) 0.0919(13) Uani 1 1 d . . . . .
H4 H 0.702218 0.830219 0.674068 0.110 Uiso 1 1 calc R U . . .
C2 C 0.60846(14) 0.8264(3) 0.6504(3) 0.0911(13) Uani 1 1 d . . . . .
C38 C 0.51128(12) 0.3113(5) 0.3514(3) 0.1023(15) Uani 1 1 d . . . . .
H38 H 0.487280 0.302246 0.325372 0.123 Uiso 1 1 calc R U . . .
C41 C 0.57387(14) -0.0171(4) 0.4121(3) 0.1056(15) Uani 1 1 d . . . . .
H41 H 0.551548 0.014845 0.434270 0.127 Uiso 1 1 calc R U . . .
C23 C 0.74004(14) 0.7378(4) 0.3778(3) 0.1153(17) Uani 1 1 d . . . . .
H23A H 0.758577 0.778998 0.346795 0.173 Uiso 1 1 calc R U . . .
H23B H 0.753470 0.703796 0.421582 0.173 Uiso 1 1 calc R U . . .
H23C H 0.719909 0.785378 0.397855 0.173 Uiso 1 1 calc R U . . .
C42 C 0.5758(2) -0.1305(6) 0.3995(4) 0.138(2) Uani 1 1 d D . . . .
C44 C 0.63843(19) -0.1157(4) 0.3425(3) 0.1235(19) Uani 1 1 d . . . . .
H44 H 0.660088 -0.148344 0.318275 0.148 Uiso 1 1 calc R U . . .
C46A C 0.5196(2) -0.1660(8) 0.4612(6) 0.1181(18) Uani 0.619(7) 1 d D U P A 1
H46A H 0.507372 -0.112731 0.427452 0.177 Uiso 0.619(7) 1 calc R U P A 1
H46B H 0.529189 -0.131456 0.508713 0.177 Uiso 0.619(7) 1 calc R U P A 1
H46C H 0.500684 -0.220866 0.475159 0.177 Uiso 0.619(7) 1 calc R U P A 1
O4A O 0.55216(18) -0.2157(5) 0.4194(4) 0.1230(17) Uani 0.619(7) 1 d D U P A 1
C43 C 0.6077(3) -0.1767(5) 0.3646(4) 0.153(3) Uani 1 1 d . . . . .
H43 H 0.608217 -0.251479 0.355966 0.184 Uiso 1 1 calc R U . . .
C1 C 0.5749(2) 0.9970(4) 0.6582(4) 0.168(3) Uani 1 1 d . . . . .
H1A H 0.589053 1.027119 0.613751 0.252 Uiso 1 1 calc R U . . .
H1B H 0.588259 1.015618 0.706820 0.252 Uiso 1 1 calc R U . . .
H1C H 0.548641 1.025972 0.659196 0.252 Uiso 1 1 calc R U . . .
C46 C 0.5241(5) -0.2568(12) 0.4527(10) 0.142(2) Uani 0.381(7) 1 d D U P A 2
H46D H 0.520590 -0.310780 0.411970 0.214 Uiso 0.381(7) 1 calc R U P A 2
H46E H 0.500797 -0.253345 0.485215 0.214 Uiso 0.381(7) 1 calc R U P A 2
H46F H 0.546317 -0.275917 0.485319 0.214 Uiso 0.381(7) 1 calc R U P A 2
O4 O 0.5306(3) -0.1567(9) 0.4178(7) 0.143(2) Uani 0.381(7) 1 d D U P A 2


_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
O3 C30 1.374(4) . ?
O3 C32 1.422(4) . ?
O2 C21 1.371(4) . ?
O2 C23 1.371(5) . ?
C26 C27 1.396(4) . ?
C26 C25 1.463(4) . ?
C26 C31 1.392(4) . ?
C27 C14 1.528(4) . ?
C27 C28 1.388(4) . ?
C17 C15 1.474(4) . ?
C17 C18 1.390(4) . ?
C17 C22 1.396(4) . ?
C14 C15 1.515(4) . ?
C14 C24 1.570(4) . ?
C14 C13 1.504(4) . ?
C15 C16 1.350(4) . ?
C25 C24 1.503(4) . ?
C25 C33 1.351(4) . ?
C24 C18 1.531(4) . ?
C24 C35 1.512(4) . ?
C12 C13 1.399(4) . ?
C12 C16 1.485(4) . ?
C12 C11 1.378(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.379(4) . ?
C13 C8 1.380(4) . ?
C16 C6 1.471(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.388(4) . ?
C18 C19 1.386(5) . ?
C30 C29 1.390(5) . ?
C6 C5 1.390(4) . ?
C6 C7 1.375(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.390(5) . ?
C29 H29 0.9300 . ?
C35 C34 1.396(5) . ?
C35 C36 1.381(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(5) . ?
C33 C34 1.473(5) . ?
C33 C40 1.490(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.378(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(5) . ?
C21 C20 1.379(5) . ?
C34 C39 1.401(5) . ?
O1 C2 1.384(5) . ?
O1 C1 1.403(5) . ?
C20 H20 0.9300 . ?
C9 H9 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.374(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.407(5) . ?
C7 H7 0.9300 . ?
C7 C2 1.379(5) . ?
C40 C45 1.385(5) . ?
C40 C41 1.384(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C38 1.380(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.374(6) . ?
C45 H45 0.9300 . ?
C45 C44 1.383(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(6) . ?
C3 C2 1.376(6) . ?
C4 H4 0.9300 . ?
C38 H38 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.412(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C42 O4A 1.359(7) . ?
C42 C43 1.355(9) . ?
C42 O4 1.594(11) . ?
C44 H44 0.9300 . ?
C44 C43 1.336(8) . ?
C46A H46A 0.9600 . ?
C46A H46B 0.9600 . ?
C46A H46C 0.9600 . ?
C46A O4A 1.442(9) . ?
C43 H43 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C46 H46D 0.9600 . ?
C46 H46E 0.9600 . ?
C46 H46F 0.9600 . ?
C46 O4 1.381(13) . ?

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
C30 O3 C32 116.8(3) . . ?
C21 O2 C23 119.1(3) . . ?
C27 C26 C25 107.7(3) . . ?
C31 C26 C27 121.4(3) . . ?
C31 C26 C25 130.8(3) . . ?
C26 C27 C14 112.7(3) . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 C14 127.7(3) . . ?
C18 C17 C15 107.7(3) . . ?
C18 C17 C22 120.9(3) . . ?
C22 C17 C15 131.3(3) . . ?
C27 C14 C24 100.5(2) . . ?
C15 C14 C27 116.1(2) . . ?
C15 C14 C24 104.1(2) . . ?
C13 C14 C27 111.8(2) . . ?
C13 C14 C15 102.2(2) . . ?
C13 C14 C24 122.8(2) . . ?
C17 C15 C14 107.5(3) . . ?
C16 C15 C17 137.1(3) . . ?
C16 C15 C14 111.5(3) . . ?
C26 C25 C24 107.8(3) . . ?
C33 C25 C26 136.1(3) . . ?
C33 C25 C24 112.1(3) . . ?
C25 C24 C14 104.5(2) . . ?
C25 C24 C18 114.7(3) . . ?
C25 C24 C35 102.2(3) . . ?
C18 C24 C14 100.5(2) . . ?
C35 C24 C14 122.4(3) . . ?
C35 C24 C18 113.0(3) . . ?
C13 C12 C16 108.5(3) . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 C16 131.4(3) . . ?
C26 C31 H31 120.9 . . ?
C30 C31 C26 118.2(3) . . ?
C30 C31 H31 120.9 . . ?
C12 C13 C14 109.1(3) . . ?
C8 C13 C14 129.4(3) . . ?
C8 C13 C12 121.3(3) . . ?
C15 C16 C12 108.0(3) . . ?
C15 C16 C6 128.1(3) . . ?
C6 C16 C12 123.5(3) . . ?
C12 C11 H11 120.6 . . ?
C12 C11 C10 118.8(3) . . ?
C10 C11 H11 120.6 . . ?
C17 C18 C24 112.9(3) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 C24 126.9(3) . . ?
O3 C30 C31 123.4(3) . . ?
O3 C30 C29 115.7(3) . . ?
C31 C30 C29 120.9(3) . . ?
C5 C6 C16 121.1(3) . . ?
C7 C6 C16 119.9(3) . . ?
C7 C6 C5 118.9(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C17 C22 H22 121.2 . . ?
C21 C22 C17 117.7(3) . . ?
C21 C22 H22 121.2 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29 119.7 . . ?
C34 C35 C24 108.1(3) . . ?
C36 C35 C24 129.7(3) . . ?
C36 C35 C34 122.2(3) . . ?
C13 C8 H8 120.9 . . ?
C13 C8 C9 118.1(3) . . ?
C9 C8 H8 120.9 . . ?
C25 C33 C34 107.3(3) . . ?
C25 C33 C40 126.2(3) . . ?
C34 C33 C40 125.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.6 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
O2 C21 C22 124.0(4) . . ?
O2 C21 C20 114.7(3) . . ?
C20 C21 C22 121.3(3) . . ?
C35 C34 C33 109.8(3) . . ?
C35 C34 C39 119.2(4) . . ?
C39 C34 C33 131.0(4) . . ?
C2 O1 C1 118.0(4) . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5 120.3 . . ?
C35 C36 H36 121.2 . . ?
C35 C36 C37 117.5(4) . . ?
C37 C36 H36 121.2 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C2 120.9(4) . . ?
C2 C7 H7 119.5 . . ?
C45 C40 C33 120.5(4) . . ?
C41 C40 C33 120.3(4) . . ?
C41 C40 C45 119.2(4) . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C39 H39 120.7 . . ?
C38 C39 C34 118.7(4) . . ?
C38 C39 H39 120.7 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(4) . . ?
C38 C37 H37 119.7 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.4(5) . . ?
C44 C45 H45 119.8 . . ?
C4 C3 H3 120.7 . . ?
C4 C3 C2 118.7(4) . . ?
C2 C3 H3 120.7 . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.7(4) . . ?
C3 C4 H4 119.2 . . ?
C7 C2 O1 114.0(4) . . ?
C3 C2 O1 125.7(4) . . ?
C3 C2 C7 120.3(4) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 C39 121.7(4) . . ?
C37 C38 H38 119.2 . . ?
C40 C41 H41 120.9 . . ?
C40 C41 C42 118.2(5) . . ?
C42 C41 H41 120.9 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C41 C42 O4 97.3(7) . . ?
O4A C42 C41 134.2(7) . . ?
C43 C42 C41 121.0(6) . . ?
C43 C42 O4A 104.7(8) . . ?
C43 C42 O4 140.0(8) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.6(6) . . ?
C43 C44 H44 119.7 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
O4A C46A H46A 109.5 . . ?
O4A C46A H46B 109.5 . . ?
O4A C46A H46C 109.5 . . ?
C42 O4A C46A 104.1(7) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(7) . . ?
C44 C43 H43 119.8 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H46D C46 H46E 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
O4 C46 H46D 109.5 . . ?
O4 C46 H46E 109.5 . . ?
O4 C46 H46F 109.5 . . ?
C46 O4 C42 114.6(11) . . ?

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
O3 C30 C29 C28 178.9(3) . . . . ?
O2 C21 C20 C19 -179.2(3) . . . . ?
C26 C27 C14 C15 -126.7(3) . . . . ?
C26 C27 C14 C24 -15.3(3) . . . . ?
C26 C27 C14 C13 116.6(3) . . . . ?
C26 C27 C28 C29 1.4(4) . . . . ?
C26 C25 C24 C14 -26.0(3) . . . . ?
C26 C25 C24 C18 82.9(3) . . . . ?
C26 C25 C24 C35 -154.5(2) . . . . ?
C26 C25 C33 C34 150.2(4) . . . . ?
C26 C25 C33 C40 -20.9(6) . . . . ?
C26 C31 C30 O3 -179.1(3) . . . . ?
C26 C31 C30 C29 1.0(5) . . . . ?
C27 C26 C25 C24 16.9(3) . . . . ?
C27 C26 C25 C33 -137.7(4) . . . . ?
C27 C26 C31 C30 0.4(4) . . . . ?
C27 C14 C15 C17 83.1(3) . . . . ?
C27 C14 C15 C16 -115.2(3) . . . . ?
C27 C14 C24 C25 24.1(3) . . . . ?
C27 C14 C24 C18 -95.0(2) . . . . ?
C27 C14 C24 C35 139.0(3) . . . . ?
C27 C14 C13 C12 116.8(3) . . . . ?
C27 C14 C13 C8 -58.0(4) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C17 C15 C16 C12 151.0(3) . . . . ?
C17 C15 C16 C6 -22.2(6) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C17 C22 C21 O2 -179.6(3) . . . . ?
C17 C22 C21 C20 0.2(5) . . . . ?
C14 C27 C28 C29 175.5(3) . . . . ?
C14 C15 C16 C12 -3.0(3) . . . . ?
C14 C15 C16 C6 -176.1(3) . . . . ?
C14 C24 C18 C17 -17.6(3) . . . . ?
C14 C24 C18 C19 165.1(3) . . . . ?
C14 C24 C35 C34 -123.5(3) . . . . ?
C14 C24 C35 C36 58.6(5) . . . . ?
C14 C13 C8 C9 174.6(3) . . . . ?
C15 C17 C18 C24 1.9(3) . . . . ?
C15 C17 C18 C19 179.4(3) . . . . ?
C15 C17 C22 C21 -178.8(3) . . . . ?
C15 C14 C24 C25 144.6(2) . . . . ?
C15 C14 C24 C18 25.5(3) . . . . ?
C15 C14 C24 C35 -100.5(3) . . . . ?
C15 C14 C13 C12 -8.0(3) . . . . ?
C15 C14 C13 C8 177.1(3) . . . . ?
C15 C16 C6 C5 -58.7(5) . . . . ?
C15 C16 C6 C7 123.1(4) . . . . ?
C25 C26 C27 C14 -0.2(3) . . . . ?
C25 C26 C27 C28 174.7(3) . . . . ?
C25 C26 C31 C30 -174.9(3) . . . . ?
C25 C24 C18 C17 -129.0(3) . . . . ?
C25 C24 C18 C19 53.7(4) . . . . ?
C25 C24 C35 C34 -7.4(3) . . . . ?
C25 C24 C35 C36 174.6(3) . . . . ?
C25 C33 C34 C35 -1.5(4) . . . . ?
C25 C33 C34 C39 -179.8(4) . . . . ?
C25 C33 C40 C45 -54.3(5) . . . . ?
C25 C33 C40 C41 123.8(4) . . . . ?
C24 C14 C15 C17 -26.3(3) . . . . ?
C24 C14 C15 C16 135.4(3) . . . . ?
C24 C14 C13 C12 -123.8(3) . . . . ?
C24 C14 C13 C8 61.3(4) . . . . ?
C24 C25 C33 C34 -3.6(4) . . . . ?
C24 C25 C33 C40 -174.7(3) . . . . ?
C24 C18 C19 C20 176.8(3) . . . . ?
C24 C35 C34 C33 5.9(4) . . . . ?
C24 C35 C34 C39 -175.6(3) . . . . ?
C24 C35 C36 C37 178.3(3) . . . . ?
C12 C13 C8 C9 0.3(5) . . . . ?
C12 C16 C6 C5 129.2(3) . . . . ?
C12 C16 C6 C7 -49.0(5) . . . . ?
C12 C11 C10 C9 0.1(5) . . . . ?
C31 C26 C27 C14 -176.5(3) . . . . ?
C31 C26 C27 C28 -1.6(4) . . . . ?
C31 C26 C25 C24 -167.4(3) . . . . ?
C31 C26 C25 C33 38.0(6) . . . . ?
C31 C30 C29 C28 -1.2(5) . . . . ?
C13 C14 C15 C17 -155.0(2) . . . . ?
C13 C14 C15 C16 6.7(3) . . . . ?
C13 C14 C24 C25 -100.5(3) . . . . ?
C13 C14 C24 C18 140.4(3) . . . . ?
C13 C14 C24 C35 14.4(4) . . . . ?
C13 C12 C16 C15 -2.4(3) . . . . ?
C13 C12 C16 C6 171.1(3) . . . . ?
C13 C12 C11 C10 -0.5(5) . . . . ?
C13 C8 C9 C10 -0.6(5) . . . . ?
C16 C12 C13 C14 6.7(3) . . . . ?
C16 C12 C13 C8 -177.9(3) . . . . ?
C16 C12 C11 C10 177.2(3) . . . . ?
C16 C6 C5 C4 -178.2(3) . . . . ?
C16 C6 C7 C2 179.8(4) . . . . ?
C11 C12 C13 C14 -175.1(3) . . . . ?
C11 C12 C13 C8 0.3(5) . . . . ?
C11 C12 C16 C15 179.7(3) . . . . ?
C11 C12 C16 C6 -6.8(5) . . . . ?
C11 C10 C9 C8 0.4(6) . . . . ?
C18 C17 C15 C14 15.7(3) . . . . ?
C18 C17 C15 C16 -138.9(4) . . . . ?
C18 C17 C22 C21 -1.4(5) . . . . ?
C18 C24 C35 C34 116.3(3) . . . . ?
C18 C24 C35 C36 -61.6(5) . . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C6 C5 C4 C3 -1.6(6) . . . . ?
C6 C7 C2 O1 178.4(4) . . . . ?
C6 C7 C2 C3 -1.6(7) . . . . ?
C28 C27 C14 C15 58.9(4) . . . . ?
C28 C27 C14 C24 170.4(3) . . . . ?
C28 C27 C14 C13 -57.7(4) . . . . ?
C22 C17 C15 C14 -166.7(3) . . . . ?
C22 C17 C15 C16 38.7(6) . . . . ?
C22 C17 C18 C24 -176.0(3) . . . . ?
C22 C17 C18 C19 1.5(5) . . . . ?
C22 C21 C20 C19 1.0(5) . . . . ?
C35 C24 C18 C17 114.4(3) . . . . ?
C35 C24 C18 C19 -62.8(4) . . . . ?
C35 C34 C39 C38 -3.3(5) . . . . ?
C35 C36 C37 C38 -2.9(6) . . . . ?
C33 C25 C24 C14 135.2(3) . . . . ?
C33 C25 C24 C18 -115.8(3) . . . . ?
C33 C25 C24 C35 6.8(4) . . . . ?
C33 C34 C39 C38 174.9(4) . . . . ?
C33 C40 C45 C44 177.7(4) . . . . ?
C33 C40 C41 C42 -176.2(4) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
C34 C33 C40 C45 136.1(4) . . . . ?
C34 C33 C40 C41 -45.7(5) . . . . ?
C34 C39 C38 C37 1.1(6) . . . . ?
C5 C6 C7 C2 1.6(6) . . . . ?
C36 C35 C34 C33 -176.0(3) . . . . ?
C36 C35 C34 C39 2.5(5) . . . . ?
C36 C37 C38 C39 2.1(7) . . . . ?
C7 C6 C5 C4 -0.1(5) . . . . ?
C40 C33 C34 C35 169.7(3) . . . . ?
C40 C33 C34 C39 -8.7(6) . . . . ?
C40 C45 C44 C43 -0.8(8) . . . . ?
C40 C41 C42 O4A 172.9(6) . . . . ?
C40 C41 C42 C43 -2.3(9) . . . . ?
C40 C41 C42 O4 -170.1(5) . . . . ?
C32 O3 C30 C31 -1.0(5) . . . . ?
C32 O3 C30 C29 178.9(3) . . . . ?
C45 C40 C41 C42 1.9(6) . . . . ?
C45 C44 C43 C42 0.5(10) . . . . ?
C4 C3 C2 O1 179.9(4) . . . . ?
C4 C3 C2 C7 -0.1(7) . . . . ?
C2 C3 C4 C5 1.7(7) . . . . ?
C41 C40 C45 C44 -0.4(6) . . . . ?
C41 C42 O4A C46A 0.5(10) . . . . ?
C41 C42 C43 C44 1.1(11) . . . . ?
C41 C42 O4 C46 -147.0(12) . . . . ?
C23 O2 C21 C22 5.8(5) . . . . ?
C23 O2 C21 C20 -174.0(4) . . . . ?
O4A C42 C43 C44 -175.3(6) . . . . ?
C43 C42 O4A C46A 176.2(6) . . . . ?
C43 C42 O4 C46 49.4(17) . . . . ?
C1 O1 C2 C7 -173.0(4) . . . . ?
C1 O1 C2 C3 7.0(7) . . . . ?
O4 C42 C43 C44 162.0(9) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop used'
_olex2_submission_special_instructions 'No special instructions were received'
