# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_skNO2
_database_code_depnum_ccdc_archive 'CCDC 2372788'
loop_
_audit_author_name
_audit_author_address
'Sovan Niyogi'
;Iiserk 
India
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT915_skNO2               
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         43 %
RESPONSE: It came due to bad quality of crystal and strategical error
;
# Added during the CSD deposition process: Tuesday 23 July 2024 07:04 AM
# end Validation Reply Form

_audit_creation_date             2024-07-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H26 N2 O7'
_chemical_formula_sum            'C24 H26 N2 O7'
_chemical_formula_weight         454.47
_chemical_absolute_configuration syn
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.9599(5)
_cell_length_b                   9.7829(5)
_cell_length_c                   13.9325(5)
_cell_angle_alpha                104.835(4)
_cell_angle_beta                 103.742(4)
_cell_angle_gamma                99.489(4)
_cell_volume                     1113.12(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    212
_cell_measurement_temperature    100(10)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   ABSPACK
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16632
_diffrn_reflns_point_group_measured_fraction_full 0.724
_diffrn_reflns_point_group_measured_fraction_max 0.701
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.707
_diffrn_reflns_theta_min         3.433
_diffrn_ambient_temperature      100(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.448
_reflns_Friedel_fraction_full    0.450
_reflns_Friedel_fraction_max     0.433
_reflns_number_gt                5594
_reflns_number_total             5867
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 
;
 Flack x determined using 1675 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.110
_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)+(0.1699P)²+0.2988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2212
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C5(H5), C39(H39), C37(H37), C7(H7)
1.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C3(H3A,H3B), C41(H41A,H41B), C40(H40A,H40B), C36(H36A,H36B),
 C4(H4A,H4B), C8(H8A,H8B), C9(H9A,H9B)
1.c Aromatic/amide H refined with riding coordinates:
 C47(H47), C14(H14), C44(H44), C51(H51), C52(H52), C50(H50), C19(H19),
 C53(H53), C16(H16), C49(H49), C17(H17), C20(H20), C11(H11), C18(H18)
1.d Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C33(H33A,H33B,
 H33C), C66(H66A,H66B,H66C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_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
O24 O 0.0000(5) 0.2583(4) 0.6053(3) 0.0396(9) Uani 1 1 d . . . . .
O64 O 0.2761(5) 0.9737(4) 0.3032(3) 0.0421(9) Uani 1 1 d . . . . .
O57 O 0.3598(5) 0.7742(4) 0.4006(3) 0.0402(9) Uani 1 1 d . . . . .
O31 O -0.0877(5) 0.0410(4) 0.6908(3) 0.0426(9) Uani 1 1 d . . . . .
O56 O 1.1243(5) 0.6584(6) -0.0150(4) 0.0556(12) Uani 1 1 d . . . . .
O62 O 0.4849(5) 1.1539(4) 0.3307(4) 0.0470(10) Uani 1 1 d . . . . .
O29 O 0.0249(5) -0.1384(4) 0.6352(3) 0.0434(9) Uani 1 1 d . . . . .
O27 O 0.1131(6) 0.4898(5) 0.6221(4) 0.0560(11) Uani 1 1 d . . . . .
O60 O 0.2669(6) 0.6654(5) 0.4976(3) 0.0500(10) Uani 1 1 d . . . . .
N54 N 1.0327(6) 0.7247(5) -0.0545(4) 0.0427(11) Uani 1 1 d . . . . .
N25 N -0.0019(6) 0.3873(5) 0.5812(4) 0.0432(11) Uani 1 1 d . . . . .
O26 O -0.1263(6) 0.3809(5) 0.5195(3) 0.0507(10) Uani 1 1 d . . . . .
N58 N 0.3541(7) 0.6599(5) 0.4438(4) 0.0463(12) Uani 1 1 d . . . . .
O23 O 1.1019(6) 0.3294(7) 1.0228(4) 0.0705(15) Uani 1 1 d . . . . .
O55 O 1.0392(6) 0.7601(6) -0.1305(4) 0.0615(12) Uani 1 1 d . . . . .
C34 C 0.8474(7) 0.8978(6) 0.1425(4) 0.0390(12) Uani 1 1 d . . . . .
O22 O 1.0537(6) 0.2857(7) 1.1571(4) 0.0696(15) Uani 1 1 d . . . . .
C47 C 0.9574(7) 0.8634(6) 0.0909(4) 0.0407(12) Uani 1 1 d . . . . .
H47 H 1.0638 0.9107 0.1211 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7422(7) 0.3298(6) 1.0634(4) 0.0374(11) Uani 1 1 d . . . . .
C43 C 0.6890(6) 0.8208(6) 0.0989(4) 0.0357(11) Uani 1 1 d . . . . .
N21 N 1.0113(6) 0.2916(6) 1.0676(4) 0.0470(12) Uani 1 1 d . . . . .
C65 C 0.4500(7) 0.9133(6) 0.1030(4) 0.0396(11) Uani 1 1 d . . . . .
H65A H 0.5058 1.0106 0.1122 0.059 Uiso 1 1 calc R U . . .
H65B H 0.3645 0.9170 0.1332 0.059 Uiso 1 1 calc R U . . .
H65C H 0.4087 0.8609 0.0302 0.059 Uiso 1 1 calc R U . . .
C61 C 0.4173(6) 1.0160(6) 0.3228(4) 0.0368(11) Uani 1 1 d . . . . .
O59 O 0.4318(8) 0.5744(6) 0.4256(4) 0.0689(16) Uani 1 1 d . . . . .
C5 C 0.1491(6) 0.2589(6) 0.6786(4) 0.0358(11) Uani 1 1 d . . . . .
H5 H 0.2363 0.3156 0.6633 0.043 Uiso 1 1 calc R U . . .
C42 C 0.5624(6) 0.8366(6) 0.1556(4) 0.0350(11) Uani 1 1 d . . . . .
C46 C 0.9084(7) 0.7584(7) -0.0057(4) 0.0395(12) Uani 1 1 d . . . . .
C28 C 0.0213(7) 0.0028(6) 0.6646(4) 0.0362(11) Uani 1 1 d . . . . .
C35 C 0.9040(7) 1.0169(6) 0.2465(4) 0.0415(12) Uani 1 1 d . . . . .
H35A H 0.9683 1.1022 0.2401 0.050 Uiso 1 1 calc R U . . .
H35B H 0.9698 0.9836 0.2975 0.050 Uiso 1 1 calc R U . . .
C45 C 0.7513(7) 0.6863(6) -0.0565(4) 0.0366(11) Uani 1 1 d . . . . .
C12 C 0.8399(7) 0.2576(6) 1.0151(4) 0.0390(11) Uani 1 1 d . . . . .
C3 C 0.3153(6) 0.3322(6) 0.8613(4) 0.0373(11) Uani 1 1 d . . . . .
H3A H 0.3173 0.3736 0.9328 0.045 Uiso 1 1 calc R U . . .
H3B H 0.3992 0.3946 0.8482 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5839(6) 0.2949(6) 1.0069(4) 0.0353(11) Uani 1 1 d . . . . .
H14 H 0.5149 0.3386 1.0374 0.042 Uiso 1 1 calc R U . . .
C39 C 0.4616(7) 0.7705(6) 0.3310(4) 0.0381(11) Uani 1 1 d . . . . .
H39 H 0.5447 0.7220 0.3533 0.046 Uiso 1 1 calc R U . . .
C44 C 0.6448(7) 0.7179(6) -0.0014(4) 0.0361(11) Uani 1 1 d . . . . .
H44 H 0.5388 0.6691 -0.0318 0.043 Uiso 1 1 calc R U . . .
C41 C 0.4736(6) 0.6825(6) 0.1491(4) 0.0361(11) Uani 1 1 d . . . . .
H41A H 0.4102 0.6320 0.0778 0.043 Uiso 1 1 calc R U . . .
H41B H 0.5508 0.6278 0.1678 0.043 Uiso 1 1 calc R U . . .
C6 C 0.1637(7) 0.1010(6) 0.6534(4) 0.0366(11) Uani 1 1 d . . . . .
C51 C 0.5942(8) 0.3855(7) -0.3650(4) 0.0480(14) Uani 1 1 d . . . . .
H51 H 0.5620 0.3221 -0.4325 0.058 Uiso 1 1 calc R U . . .
C40 C 0.3658(7) 0.6850(6) 0.2196(4) 0.0382(11) Uani 1 1 d . . . . .
H40A H 0.2808 0.7298 0.1967 0.046 Uiso 1 1 calc R U . . .
H40B H 0.3192 0.5861 0.2156 0.046 Uiso 1 1 calc R U . . .
C52 C 0.5225(7) 0.4993(7) -0.3396(5) 0.0452(13) Uani 1 1 d . . . . .
H52 H 0.4408 0.5115 -0.3897 0.054 Uiso 1 1 calc R U . . .
C37 C 0.6495(7) 0.9201(6) 0.2731(4) 0.0362(11) Uani 1 1 d . . . . .
H37 H 0.7165 0.8574 0.2951 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3275(6) 0.1071(6) 0.7295(4) 0.0353(11) Uani 1 1 d . . . . .
H7 H 0.4049 0.1736 0.7130 0.042 Uiso 1 1 calc R U . . .
C50 C 0.7153(7) 0.3660(7) -0.2889(5) 0.0458(13) Uani 1 1 d . . . . .
H50 H 0.7618 0.2882 -0.3054 0.055 Uiso 1 1 calc R U . . .
C48 C 0.6979(7) 0.5792(6) -0.1621(4) 0.0372(12) Uani 1 1 d . . . . .
C36 C 0.7670(7) 1.0586(6) 0.2843(5) 0.0424(12) Uani 1 1 d . . . . .
H36A H 0.8057 1.1187 0.3564 0.051 Uiso 1 1 calc R U . . .
H36B H 0.7157 1.1139 0.2435 0.051 Uiso 1 1 calc R U . . .
C19 C 0.9736(7) 0.6673(6) 1.2880(4) 0.0413(12) Uani 1 1 d . . . . .
H19 H 1.0559 0.7482 1.3026 0.050 Uiso 1 1 calc R U . . .
C53 C 0.5734(7) 0.5954(7) -0.2387(4) 0.0403(12) Uani 1 1 d . . . . .
H53 H 0.5245 0.6713 -0.2216 0.048 Uiso 1 1 calc R U . . .
C38 C 0.5400(7) 0.9303(6) 0.3456(4) 0.0363(11) Uani 1 1 d . . . . .
C4 C 0.1565(7) 0.3309(6) 0.7898(4) 0.0357(11) Uani 1 1 d . . . . .
H4A H 0.0708 0.2779 0.8073 0.043 Uiso 1 1 calc R U . . .
H4B H 0.1451 0.4299 0.7987 0.043 Uiso 1 1 calc R U . . .
C16 C 0.7264(7) 0.4280(6) 1.2445(4) 0.0394(12) Uani 1 1 d . . . . .
H16 H 0.6424 0.3486 1.2300 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7997(6) 0.4406(6) 1.1676(4) 0.0364(11) Uani 1 1 d . . . . .
C2 C 0.3484(6) 0.1792(6) 0.8467(4) 0.0354(11) Uani 1 1 d . . . . .
C1 C 0.5225(6) 0.1973(6) 0.9064(4) 0.0363(11) Uani 1 1 d . . . . .
C8 C 0.3845(8) -0.0343(7) 0.7134(5) 0.0458(13) Uani 1 1 d . . . . .
H8A H 0.3378 -0.0951 0.7489 0.055 Uiso 1 1 calc R U . . .
H8B H 0.3533 -0.0881 0.6400 0.055 Uiso 1 1 calc R U . . .
C32 C 0.1680(7) 0.0474(7) 0.5409(4) 0.0428(13) Uani 1 1 d . . . . .
H32A H 0.0722 0.0529 0.4949 0.064 Uiso 1 1 calc R U . . .
H32B H 0.1773 -0.0518 0.5248 0.064 Uiso 1 1 calc R U . . .
H32C H 0.2572 0.1073 0.5325 0.064 Uiso 1 1 calc R U . . .
C49 C 0.7656(7) 0.4624(6) -0.1894(4) 0.0399(12) Uani 1 1 d . . . . .
H49 H 0.8465 0.4490 -0.1396 0.048 Uiso 1 1 calc R U . . .
C30 C -0.1100(8) -0.2389(6) 0.6374(5) 0.0485(14) Uani 1 1 d . . . . .
H30A H -0.2042 -0.2308 0.5914 0.073 Uiso 1 1 calc R U . . .
H30B H -0.1187 -0.2165 0.7068 0.073 Uiso 1 1 calc R U . . .
H30C H -0.0970 -0.3365 0.6156 0.073 Uiso 1 1 calc R U . . .
C17 C 0.7769(7) 0.5318(6) 1.3419(4) 0.0410(12) Uani 1 1 d . . . . .
H17 H 0.7276 0.5211 1.3921 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6225(7) 0.1200(6) 0.8630(4) 0.0403(12) Uani 1 1 d . . . . .
C20 C 0.9234(7) 0.5632(6) 1.1912(4) 0.0404(12) Uani 1 1 d . . . . .
H20 H 0.9726 0.5749 1.1411 0.048 Uiso 1 1 calc R U . . .
C33 C 0.2436(7) 0.0900(6) 0.8925(4) 0.0402(12) Uani 1 1 d . . . . .
H33A H 0.2679 0.1375 0.9657 0.060 Uiso 1 1 calc R U . . .
H33B H 0.2629 -0.0056 0.8812 0.060 Uiso 1 1 calc R U . . .
H33C H 0.1343 0.0823 0.8593 0.060 Uiso 1 1 calc R U . . .
C11 C 0.7826(7) 0.1562(7) 0.9184(5) 0.0433(13) Uani 1 1 d . . . . .
H11 H 0.8518 0.1107 0.8893 0.052 Uiso 1 1 calc R U . . .
C18 C 0.9001(7) 0.6507(7) 1.3641(4) 0.0445(13) Uani 1 1 d . . . . .
H18 H 0.9345 0.7200 1.4294 0.053 Uiso 1 1 calc R U . . .
C66 C 0.6404(7) 1.0011(7) 0.4600(4) 0.0457(13) Uani 1 1 d . . . . .
H66A H 0.6886 1.1012 0.4710 0.069 Uiso 1 1 calc R U . . .
H66B H 0.7214 0.9502 0.4758 0.069 Uiso 1 1 calc R U . . .
H66C H 0.5739 0.9958 0.5043 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5643(7) 0.0062(6) 0.7573(5) 0.0435(13) Uani 1 1 d . . . . .
H9A H 0.6002 -0.0806 0.7625 0.052 Uiso 1 1 calc R U . . .
H9B H 0.6102 0.0428 0.7096 0.052 Uiso 1 1 calc R U . . .
C63 C 0.3739(9) 1.2411(7) 0.3074(8) 0.0620(19) Uani 1 1 d . . . . .
H63A H 0.3119 1.2010 0.2358 0.093 Uiso 1 1 calc R U . . .
H63B H 0.4309 1.3392 0.3200 0.093 Uiso 1 1 calc R U . . .
H63C H 0.3054 1.2411 0.3509 0.093 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
O24 N25 1.388(6) . ?
O24 C5 1.474(6) . ?
O64 C61 1.204(7) . ?
O57 N58 1.398(6) . ?
O57 C39 1.479(7) . ?
O31 C28 1.203(7) . ?
O56 N54 1.240(7) . ?
O62 C61 1.350(7) . ?
O62 C63 1.446(8) . ?
O29 C28 1.345(7) . ?
O29 C30 1.439(8) . ?
O27 N25 1.216(7) . ?
O60 N58 1.203(7) . ?
N54 O55 1.207(7) . ?
N54 C46 1.476(8) . ?
N25 O26 1.216(7) . ?
N58 O59 1.190(7) . ?
O23 N21 1.203(7) . ?
C34 C47 1.386(8) . ?
C34 C43 1.398(8) . ?
C34 C35 1.518(7) . ?
O22 N21 1.234(7) . ?
C47 H47 0.9300 . ?
C47 C46 1.387(8) . ?
C13 C12 1.400(8) . ?
C13 C14 1.386(8) . ?
C13 C15 1.484(7) . ?
C43 C42 1.535(8) . ?
C43 C44 1.417(7) . ?
N21 C12 1.475(7) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C65 C42 1.515(8) . ?
C61 C38 1.512(8) . ?
C5 H5 0.9800 . ?
C5 C6 1.529(7) . ?
C5 C4 1.510(7) . ?
C42 C41 1.554(8) . ?
C42 C37 1.566(6) . ?
C46 C45 1.387(8) . ?
C28 C6 1.531(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.522(9) . ?
C45 C44 1.385(8) . ?
C45 C48 1.485(7) . ?
C12 C11 1.371(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.527(7) . ?
C3 C2 1.545(7) . ?
C14 H14 0.9300 . ?
C14 C1 1.397(7) . ?
C39 H39 0.9800 . ?
C39 C40 1.520(7) . ?
C39 C38 1.544(8) . ?
C44 H44 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.531(8) . ?
C6 C7 1.575(7) . ?
C6 C32 1.532(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.385(10) . ?
C51 C50 1.401(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C52 H52 0.9300 . ?
C52 C53 1.396(8) . ?
C37 H37 0.9800 . ?
C37 C36 1.521(8) . ?
C37 C38 1.564(8) . ?
C7 H7 0.9800 . ?
C7 C2 1.556(6) . ?
C7 C8 1.534(8) . ?
C50 H50 0.9300 . ?
C50 C49 1.382(8) . ?
C48 C53 1.409(8) . ?
C48 C49 1.390(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C20 1.384(8) . ?
C19 C18 1.402(9) . ?
C53 H53 0.9300 . ?
C38 C66 1.542(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C15 1.404(8) . ?
C16 C17 1.388(8) . ?
C15 C20 1.401(8) . ?
C2 C1 1.541(7) . ?
C2 C33 1.533(8) . ?
C1 C10 1.410(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.524(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C49 H49 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.378(9) . ?
C10 C11 1.395(8) . ?
C10 C9 1.511(7) . ?
C20 H20 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C11 H11 0.9300 . ?
C18 H18 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 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
N25 O24 C5 114.7(4) . . ?
N58 O57 C39 113.8(4) . . ?
C61 O62 C63 114.5(5) . . ?
C28 O29 C30 115.3(5) . . ?
O56 N54 C46 117.3(5) . . ?
O55 N54 O56 123.5(5) . . ?
O55 N54 C46 119.2(5) . . ?
O27 N25 O24 119.5(5) . . ?
O26 N25 O24 112.3(5) . . ?
O26 N25 O27 128.2(5) . . ?
O60 N58 O57 111.4(5) . . ?
O59 N58 O57 119.6(5) . . ?
O59 N58 O60 129.0(6) . . ?
C47 C34 C43 119.6(5) . . ?
C47 C34 C35 118.6(5) . . ?
C43 C34 C35 121.8(5) . . ?
C34 C47 H47 120.1 . . ?
C34 C47 C46 119.9(5) . . ?
C46 C47 H47 120.1 . . ?
C12 C13 C15 123.9(5) . . ?
C14 C13 C12 116.0(5) . . ?
C14 C13 C15 120.1(5) . . ?
C34 C43 C42 123.6(5) . . ?
C34 C43 C44 118.0(5) . . ?
C44 C43 C42 118.3(5) . . ?
O23 N21 O22 123.5(6) . . ?
O23 N21 C12 118.4(5) . . ?
O22 N21 C12 118.0(5) . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C42 C65 H65A 109.5 . . ?
C42 C65 H65B 109.5 . . ?
C42 C65 H65C 109.5 . . ?
O64 C61 O62 121.7(5) . . ?
O64 C61 C38 126.7(5) . . ?
O62 C61 C38 111.6(5) . . ?
O24 C5 H5 107.7 . . ?
O24 C5 C6 106.3(4) . . ?
O24 C5 C4 111.8(4) . . ?
C6 C5 H5 107.7 . . ?
C4 C5 H5 107.7 . . ?
C4 C5 C6 115.4(4) . . ?
C43 C42 C41 108.8(4) . . ?
C43 C42 C37 107.7(4) . . ?
C65 C42 C43 107.9(4) . . ?
C65 C42 C41 110.9(4) . . ?
C65 C42 C37 114.1(4) . . ?
C41 C42 C37 107.3(4) . . ?
C47 C46 N54 116.8(5) . . ?
C47 C46 C45 123.2(5) . . ?
C45 C46 N54 120.0(5) . . ?
O31 C28 O29 121.8(5) . . ?
O31 C28 C6 126.3(5) . . ?
O29 C28 C6 111.8(5) . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C34 C35 C36 112.1(5) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C46 C45 C48 123.2(5) . . ?
C44 C45 C46 115.7(5) . . ?
C44 C45 C48 121.1(5) . . ?
C13 C12 N21 119.9(5) . . ?
C11 C12 C13 122.3(5) . . ?
C11 C12 N21 117.8(5) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C4 C3 C2 113.2(4) . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C13 C14 H14 118.3 . . ?
C13 C14 C1 123.4(5) . . ?
C1 C14 H14 118.3 . . ?
O57 C39 H39 108.5 . . ?
O57 C39 C40 110.6(4) . . ?
O57 C39 C38 106.9(4) . . ?
C40 C39 H39 108.5 . . ?
C40 C39 C38 113.7(4) . . ?
C38 C39 H39 108.5 . . ?
C43 C44 H44 118.3 . . ?
C45 C44 C43 123.4(5) . . ?
C45 C44 H44 118.3 . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C40 C41 C42 113.6(4) . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
C5 C6 C28 110.6(4) . . ?
C5 C6 C7 104.8(4) . . ?
C5 C6 C32 109.2(4) . . ?
C28 C6 C7 114.3(4) . . ?
C28 C6 C32 108.3(4) . . ?
C32 C6 C7 109.5(4) . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 119.9(5) . . ?
C50 C51 H51 120.0 . . ?
C39 C40 C41 109.6(5) . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.7(5) . . ?
C53 C52 H52 120.2 . . ?
C42 C37 H37 104.0 . . ?
C36 C37 C42 110.4(4) . . ?
C36 C37 H37 104.0 . . ?
C36 C37 C38 117.8(4) . . ?
C38 C37 C42 114.9(4) . . ?
C38 C37 H37 104.0 . . ?
C6 C7 H7 104.3 . . ?
C2 C7 C6 115.2(4) . . ?
C2 C7 H7 104.3 . . ?
C8 C7 C6 116.8(5) . . ?
C8 C7 H7 104.3 . . ?
C8 C7 C2 110.4(4) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 C51 119.9(6) . . ?
C49 C50 H50 120.1 . . ?
C53 C48 C45 119.2(5) . . ?
C49 C48 C45 122.8(5) . . ?
C49 C48 C53 118.1(5) . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
C37 C36 C35 108.6(5) . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 119.9(5) . . ?
C18 C19 H19 120.0 . . ?
C52 C53 C48 120.9(5) . . ?
C52 C53 H53 119.6 . . ?
C48 C53 H53 119.6 . . ?
C61 C38 C39 111.3(4) . . ?
C61 C38 C37 114.4(4) . . ?
C61 C38 C66 107.9(4) . . ?
C39 C38 C37 104.8(4) . . ?
C66 C38 C39 108.2(5) . . ?
C66 C38 C37 110.1(5) . . ?
C5 C4 C3 109.2(4) . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C17 C16 C15 121.2(5) . . ?
C16 C15 C13 120.4(5) . . ?
C20 C15 C13 121.6(5) . . ?
C20 C15 C16 117.9(5) . . ?
C3 C2 C7 108.6(4) . . ?
C1 C2 C3 108.3(4) . . ?
C1 C2 C7 107.5(4) . . ?
C33 C2 C3 110.2(5) . . ?
C33 C2 C7 114.1(4) . . ?
C33 C2 C1 108.0(4) . . ?
C14 C1 C2 118.7(5) . . ?
C14 C1 C10 118.8(5) . . ?
C10 C1 C2 122.4(5) . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 C7 108.0(5) . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C6 C32 H32A 109.5 . . ?
C6 C32 H32B 109.5 . . ?
C6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C50 C49 C48 121.5(5) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
O29 C30 H30A 109.5 . . ?
O29 C30 H30B 109.5 . . ?
O29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C1 C10 C9 122.5(5) . . ?
C11 C10 C1 118.0(5) . . ?
C11 C10 C9 119.4(5) . . ?
C19 C20 C15 121.0(5) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C2 C33 H33A 109.5 . . ?
C2 C33 H33B 109.5 . . ?
C2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C38 C66 H66A 109.5 . . ?
C38 C66 H66B 109.5 . . ?
C38 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 C8 112.7(5) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O62 C63 H63A 109.5 . . ?
O62 C63 H63B 109.5 . . ?
O62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 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
O24 C5 C6 C28 -58.9(5) . . . . ?
O24 C5 C6 C7 177.5(4) . . . . ?
O24 C5 C6 C32 60.2(6) . . . . ?
O24 C5 C4 C3 -178.2(4) . . . . ?
O64 C61 C38 C39 5.3(7) . . . . ?
O64 C61 C38 C37 123.9(6) . . . . ?
O64 C61 C38 C66 -113.2(6) . . . . ?
O57 C39 C40 C41 -180.0(4) . . . . ?
O57 C39 C38 C61 -57.4(5) . . . . ?
O57 C39 C38 C37 178.4(4) . . . . ?
O57 C39 C38 C66 60.9(5) . . . . ?
O31 C28 C6 C5 -1.0(7) . . . . ?
O31 C28 C6 C7 117.0(6) . . . . ?
O31 C28 C6 C32 -120.6(6) . . . . ?
O56 N54 C46 C47 70.5(7) . . . . ?
O56 N54 C46 C45 -109.6(6) . . . . ?
O62 C61 C38 C39 -177.1(4) . . . . ?
O62 C61 C38 C37 -58.6(6) . . . . ?
O62 C61 C38 C66 64.3(6) . . . . ?
O29 C28 C6 C5 175.2(4) . . . . ?
O29 C28 C6 C7 -66.9(5) . . . . ?
O29 C28 C6 C32 55.5(6) . . . . ?
N54 C46 C45 C44 175.6(5) . . . . ?
N54 C46 C45 C48 -3.1(8) . . . . ?
N25 O24 C5 C6 -151.5(4) . . . . ?
N25 O24 C5 C4 81.8(5) . . . . ?
N58 O57 C39 C40 90.9(5) . . . . ?
N58 O57 C39 C38 -144.8(4) . . . . ?
O23 N21 C12 C13 -124.3(6) . . . . ?
O23 N21 C12 C11 54.8(8) . . . . ?
O55 N54 C46 C47 -110.7(6) . . . . ?
O55 N54 C46 C45 69.3(7) . . . . ?
C34 C47 C46 N54 -178.3(5) . . . . ?
C34 C47 C46 C45 1.7(9) . . . . ?
C34 C43 C42 C65 110.3(6) . . . . ?
C34 C43 C42 C41 -129.3(5) . . . . ?
C34 C43 C42 C37 -13.3(7) . . . . ?
C34 C43 C44 C45 2.4(8) . . . . ?
C34 C35 C36 C37 47.5(6) . . . . ?
O22 N21 C12 C13 52.7(8) . . . . ?
O22 N21 C12 C11 -128.3(7) . . . . ?
C47 C34 C43 C42 171.9(5) . . . . ?
C47 C34 C43 C44 -5.2(8) . . . . ?
C47 C34 C35 C36 170.6(5) . . . . ?
C47 C46 C45 C44 -4.4(8) . . . . ?
C47 C46 C45 C48 176.9(5) . . . . ?
C13 C12 C11 C10 0.1(9) . . . . ?
C13 C14 C1 C2 -173.6(5) . . . . ?
C13 C14 C1 C10 5.9(8) . . . . ?
C13 C15 C20 C19 178.6(5) . . . . ?
C43 C34 C47 C46 3.3(9) . . . . ?
C43 C34 C35 C36 -10.7(8) . . . . ?
C43 C42 C41 C40 169.3(4) . . . . ?
C43 C42 C37 C36 50.8(6) . . . . ?
C43 C42 C37 C38 -173.1(4) . . . . ?
N21 C12 C11 C10 -178.9(6) . . . . ?
C65 C42 C41 C40 -72.2(6) . . . . ?
C65 C42 C37 C36 -68.9(6) . . . . ?
C65 C42 C37 C38 67.1(6) . . . . ?
C5 O24 N25 O27 -1.7(7) . . . . ?
C5 O24 N25 O26 179.0(4) . . . . ?
C5 C6 C7 C2 55.1(6) . . . . ?
C5 C6 C7 C8 -173.0(5) . . . . ?
C42 C43 C44 C45 -174.9(5) . . . . ?
C42 C41 C40 C39 -55.7(6) . . . . ?
C42 C37 C36 C35 -70.3(6) . . . . ?
C42 C37 C38 C61 -63.8(6) . . . . ?
C42 C37 C38 C39 58.3(5) . . . . ?
C42 C37 C38 C66 174.5(5) . . . . ?
C46 C45 C44 C43 2.3(8) . . . . ?
C46 C45 C48 C53 -128.6(6) . . . . ?
C46 C45 C48 C49 51.4(8) . . . . ?
C28 C6 C7 C2 -66.1(6) . . . . ?
C28 C6 C7 C8 65.8(6) . . . . ?
C35 C34 C47 C46 -178.0(5) . . . . ?
C35 C34 C43 C42 -6.8(8) . . . . ?
C35 C34 C43 C44 176.1(5) . . . . ?
C45 C48 C53 C52 178.3(5) . . . . ?
C45 C48 C49 C50 -178.8(5) . . . . ?
C12 C13 C14 C1 -1.9(8) . . . . ?
C12 C13 C15 C16 -128.1(6) . . . . ?
C12 C13 C15 C20 54.5(8) . . . . ?
C3 C2 C1 C14 44.8(7) . . . . ?
C3 C2 C1 C10 -134.7(5) . . . . ?
C14 C13 C12 N21 177.8(5) . . . . ?
C14 C13 C12 C11 -1.2(8) . . . . ?
C14 C13 C15 C16 53.4(7) . . . . ?
C14 C13 C15 C20 -124.0(6) . . . . ?
C14 C1 C10 C11 -6.7(8) . . . . ?
C14 C1 C10 C9 176.5(5) . . . . ?
C39 O57 N58 O60 -178.2(4) . . . . ?
C39 O57 N58 O59 2.5(8) . . . . ?
C44 C43 C42 C65 -72.6(6) . . . . ?
C44 C43 C42 C41 47.8(6) . . . . ?
C44 C43 C42 C37 163.9(5) . . . . ?
C44 C45 C48 C53 52.8(7) . . . . ?
C44 C45 C48 C49 -127.2(6) . . . . ?
C41 C42 C37 C36 167.8(4) . . . . ?
C41 C42 C37 C38 -56.1(6) . . . . ?
C6 C5 C4 C3 60.2(6) . . . . ?
C6 C7 C2 C3 -54.1(6) . . . . ?
C6 C7 C2 C1 -171.1(4) . . . . ?
C6 C7 C2 C33 69.1(6) . . . . ?
C6 C7 C8 C9 155.5(5) . . . . ?
C51 C52 C53 C48 0.5(9) . . . . ?
C51 C50 C49 C48 0.4(9) . . . . ?
C40 C39 C38 C61 64.9(6) . . . . ?
C40 C39 C38 C37 -59.3(6) . . . . ?
C40 C39 C38 C66 -176.8(5) . . . . ?
C52 C51 C50 C49 -1.6(10) . . . . ?
C37 C42 C41 C40 53.0(6) . . . . ?
C7 C2 C1 C14 162.0(5) . . . . ?
C7 C2 C1 C10 -17.5(7) . . . . ?
C7 C8 C9 C10 45.7(7) . . . . ?
C50 C51 C52 C53 1.1(9) . . . . ?
C48 C45 C44 C43 -178.9(5) . . . . ?
C36 C37 C38 C61 68.8(6) . . . . ?
C36 C37 C38 C39 -169.0(5) . . . . ?
C36 C37 C38 C66 -52.8(7) . . . . ?
C53 C48 C49 C50 1.2(9) . . . . ?
C38 C39 C40 C41 59.8(6) . . . . ?
C38 C37 C36 C35 155.1(5) . . . . ?
C4 C5 C6 C28 65.6(6) . . . . ?
C4 C5 C6 C7 -58.0(6) . . . . ?
C4 C5 C6 C32 -175.3(5) . . . . ?
C4 C3 C2 C7 52.8(6) . . . . ?
C4 C3 C2 C1 169.2(4) . . . . ?
C4 C3 C2 C33 -72.8(6) . . . . ?
C16 C15 C20 C19 1.1(8) . . . . ?
C16 C17 C18 C19 0.5(9) . . . . ?
C15 C13 C12 N21 -0.7(8) . . . . ?
C15 C13 C12 C11 -179.7(6) . . . . ?
C15 C13 C14 C1 176.7(5) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C2 C3 C4 C5 -55.5(6) . . . . ?
C2 C7 C8 C9 -70.5(6) . . . . ?
C2 C1 C10 C11 172.8(5) . . . . ?
C2 C1 C10 C9 -4.0(9) . . . . ?
C1 C10 C11 C12 3.9(9) . . . . ?
C1 C10 C9 C8 -10.6(8) . . . . ?
C8 C7 C2 C3 171.0(5) . . . . ?
C8 C7 C2 C1 54.0(6) . . . . ?
C8 C7 C2 C33 -65.7(6) . . . . ?
C32 C6 C7 C2 172.2(5) . . . . ?
C32 C6 C7 C8 -55.9(7) . . . . ?
C49 C48 C53 C52 -1.7(8) . . . . ?
C30 O29 C28 O31 0.0(7) . . . . ?
C30 O29 C28 C6 -176.4(4) . . . . ?
C17 C16 C15 C13 -179.0(5) . . . . ?
C17 C16 C15 C20 -1.4(8) . . . . ?
C20 C19 C18 C17 -0.8(9) . . . . ?
C33 C2 C1 C14 -74.5(6) . . . . ?
C33 C2 C1 C10 106.0(6) . . . . ?
C11 C10 C9 C8 172.7(6) . . . . ?
C18 C19 C20 C15 0.0(8) . . . . ?
C9 C10 C11 C12 -179.2(6) . . . . ?
C63 O62 C61 O64 -3.8(8) . . . . ?
C63 O62 C61 C38 178.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
