# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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. 
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data_sk_716_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2359136'
loop_
_audit_author_name
_audit_author_address
'SIDDHARTHA KUMAR SENAPATI'
;IIT Guwahati
India
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-05-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 N2 O2'
_chemical_formula_sum            'C30 H34 N2 O2'
_chemical_formula_weight         454.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5525(8)
_cell_length_b                   7.9187(6)
_cell_length_c                   28.056(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.854(2)
_cell_angle_gamma                90
_cell_volume                     2548.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5968
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1663 before and 0.0780 after correction.
The Ratio of minimum to maximum transmission is 0.8008.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.5968
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            53951
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.838
_diffrn_ambient_temperature      295.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3386
_reflns_number_total             4482
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4482
_refine_ls_number_restraints     213
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0994
_refine_ls_restrained_S_all      1.148
_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)+(0.0785P)²+3.5333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2239
_refine_ls_wR_factor_ref         0.2439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C21 \\sim O1-C21A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C21-C27 \\sim C21A-C27A
 with sigma of 0.02
 C24-C30 \\sim C24A-C30A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C22-C26 \\sim C22A-C26A
 with sigma of 0.02
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C22-C28 \\sim C22A-C28A
 with sigma of 0.02
 C23-C26 \\sim C23A-C26A
 with sigma of 0.04
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C23-C29 \\sim C23A-C29A
 with sigma of 0.02
 C23-C30 \\sim C23A-C30A
 with sigma of 0.02
 C23-C28 \\sim C23A-C28A
 with sigma of 0.04
 C24-C26 \\sim C24A-C26A
 with sigma of 0.04
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C24-C27 \\sim C24A-C27A
 with sigma of 0.02
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.04
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 C23-C27 \\sim C23A-C27A
 with sigma of 0.04
 C24-C29 \\sim C24A-C29A
 with sigma of 0.04
 O1-C22 \\sim O1-C22A
 with sigma of 0.04
 O1-C27 \\sim O1-C27A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C21-C24 \\sim C21A-C24A
 with sigma of 0.04
 C21-C26 \\sim C21A-C26A
 with sigma of 0.04
 C21-C28 \\sim C21A-C28A
 with sigma of 0.04
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C22-C25 \\sim C22A-C25A
 with sigma of 0.04
 C22-C27 \\sim C22A-C27A
 with sigma of 0.04
 C22-C29 \\sim C22A-C29A
 with sigma of 0.04
 C22-C30 \\sim C22A-C30A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C28) = Uanis(C28A)
Uanis(C22A) = Uanis(C22)
Uanis(C29A) = Uanis(C29)
Uanis(C21) = Uanis(C21A)
Uanis(C27A) = Uanis(C27)
4. Rigid body (RIGU) restrains
 C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C22, C23, C24, C25, C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C21A)=Sof(H21A)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C24A)=Sof(H24A)=
 Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C22A)=
 Sof(C23A)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=
 Sof(H30E)=Sof(H30F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(C21)=Sof(H21)=Sof(C22)=Sof(C23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25A)=
 Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=
 Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=
 Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24), C21A(H21A), C24A(H24A)
6.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C27A(H27C,
 H27D), C25A(H25C,H25D), C26A(H26C,H26D)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C15(H15), C16(H16), C18(H18), C19(H19)
6.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C29A(H29D,H29E,
 H29F), C30A(H30D,H30E,H30F), C28A(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.5642(2) 0.7033(3) 0.34536(9) 0.0627(8) Uani 1 1 d D . . . .
O2 O 0.5214(3) 0.8068(4) 0.41518(10) 0.0724(9) Uani 1 1 d . . . . .
N1 N 0.6988(3) 0.0091(5) 0.55553(15) 0.0770(12) Uani 1 1 d . . . . .
H1 H 0.638708 0.067777 0.560454 0.092 Uiso 1 1 calc R U . . .
N2 N 0.7818(3) 0.0773(5) 0.52950(12) 0.0679(10) Uani 1 1 d . . . . .
C1 C 0.7121(3) -0.1532(4) 0.57370(12) 0.0463(9) Uani 1 1 d . . . . .
C2 C 0.8029(3) -0.2554(5) 0.56472(13) 0.0537(10) Uani 1 1 d . . . . .
H2 H 0.857288 -0.217293 0.545290 0.064 Uiso 1 1 calc R U . . .
C3 C 0.8134(4) -0.4153(5) 0.58464(15) 0.0623(11) Uani 1 1 d . . . . .
H3 H 0.874865 -0.484462 0.578292 0.075 Uiso 1 1 calc R U . . .
C4 C 0.7347(4) -0.4730(5) 0.61352(15) 0.0658(12) Uani 1 1 d . . . . .
H4 H 0.742178 -0.580600 0.626792 0.079 Uiso 1 1 calc R U . . .
C5 C 0.6456(4) -0.3710(6) 0.62255(15) 0.0661(12) Uani 1 1 d . . . . .
H5 H 0.592631 -0.409116 0.642611 0.079 Uiso 1 1 calc R U . . .
C6 C 0.6320(3) -0.2125(5) 0.60266(14) 0.0578(10) Uani 1 1 d . . . . .
H6 H 0.569225 -0.145464 0.608645 0.069 Uiso 1 1 calc R U . . .
C7 C 0.8828(3) 0.1464(4) 0.55339(13) 0.0493(9) Uani 1 1 d . . . . .
C8 C 0.9080(4) 0.1297(5) 0.60288(14) 0.0589(10) Uani 1 1 d . . . . .
H8 H 0.855932 0.073843 0.620275 0.071 Uiso 1 1 calc R U . . .
C9 C 1.0097(4) 0.1955(6) 0.62627(16) 0.0738(13) Uani 1 1 d . . . . .
H9 H 1.025525 0.183460 0.659376 0.089 Uiso 1 1 calc R U . . .
C10 C 1.0878(4) 0.2782(6) 0.60167(18) 0.0793(13) Uani 1 1 d . . . . .
H10 H 1.156630 0.320985 0.617747 0.095 Uiso 1 1 calc R U . . .
C11 C 1.0631(4) 0.2972(6) 0.55286(17) 0.0690(12) Uani 1 1 d . . . . .
H11 H 1.114925 0.355400 0.535916 0.083 Uiso 1 1 calc R U . . .
C12 C 0.9625(4) 0.2311(5) 0.52874(14) 0.0584(10) Uani 1 1 d . . . . .
H12 H 0.947792 0.243322 0.495599 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7570(4) 0.0775(5) 0.47765(15) 0.0674(12) Uani 1 1 d . . . . .
H13A H 0.700722 -0.010869 0.468212 0.081 Uiso 1 1 calc R U . . .
H13B H 0.828014 0.050072 0.464063 0.081 Uiso 1 1 calc R U . . .
C14 C 0.7097(3) 0.2436(5) 0.45622(13) 0.0526(9) Uani 1 1 d . . . . .
C15 C 0.7094(4) 0.2720(5) 0.40771(14) 0.0588(10) Uani 1 1 d . . . . .
H15 H 0.740667 0.190989 0.388934 0.071 Uiso 1 1 calc R U . . .
C16 C 0.6638(3) 0.4178(5) 0.38661(13) 0.0555(10) Uani 1 1 d . . . . .
H16 H 0.663960 0.433899 0.353780 0.067 Uiso 1 1 calc R U . . .
C17 C 0.6175(3) 0.5415(4) 0.41392(12) 0.0451(8) Uani 1 1 d . . . . .
C18 C 0.6203(3) 0.5152(5) 0.46267(13) 0.0529(9) Uani 1 1 d . . . . .
H18 H 0.591561 0.597922 0.481666 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6651(4) 0.3678(5) 0.48354(13) 0.0580(10) Uani 1 1 d . . . . .
H19 H 0.665418 0.351653 0.516386 0.070 Uiso 1 1 calc R U . . .
C20 C 0.5636(3) 0.6971(5) 0.39279(13) 0.0507(9) Uani 1 1 d . . . . .
C21 C 0.5152(15) 0.8534(18) 0.3209(5) 0.0682(13) Uani 0.60(2) 1 d D . P A 1
H21 H 0.538027 0.953106 0.340471 0.082 Uiso 0.60(2) 1 calc R U P A 1
C22 C 0.5662(11) 0.8668(18) 0.2727(4) 0.078(2) Uani 0.60(2) 1 d D . P A 1
C23 C 0.4792(10) 0.7697(15) 0.2427(5) 0.075(3) Uani 0.60(2) 1 d D . P A 1
C24 C 0.3700(10) 0.874(2) 0.2524(5) 0.064(3) Uani 0.60(2) 1 d D . P A 1
H24 H 0.294909 0.837817 0.235553 0.076 Uiso 0.60(2) 1 calc R U P A 1
C25 C 0.4093(16) 1.0516(18) 0.2421(8) 0.072(4) Uani 0.60(2) 1 d D . P A 1
H25A H 0.373902 1.134166 0.261384 0.087 Uiso 0.60(2) 1 calc R U P A 1
H25B H 0.390627 1.079900 0.208397 0.087 Uiso 0.60(2) 1 calc R U P A 1
C26 C 0.5400(14) 1.0415(16) 0.2561(6) 0.067(3) Uani 0.60(2) 1 d D . P A 1
H26A H 0.580935 1.067670 0.228767 0.080 Uiso 0.60(2) 1 calc R U P A 1
H26B H 0.564249 1.121337 0.281579 0.080 Uiso 0.60(2) 1 calc R U P A 1
C27 C 0.3878(13) 0.851(3) 0.3091(6) 0.091(3) Uani 0.60(2) 1 d D . P A 1
H27A H 0.351874 0.943023 0.324938 0.109 Uiso 0.60(2) 1 calc R U P A 1
H27B H 0.355206 0.744946 0.318441 0.109 Uiso 0.60(2) 1 calc R U P A 1
C28 C 0.6922(12) 0.810(4) 0.2712(11) 0.138(7) Uani 0.60(2) 1 d D . P A 1
H28A H 0.726345 0.780011 0.302913 0.207 Uiso 0.60(2) 1 calc R U P A 1
H28B H 0.736028 0.900391 0.259206 0.207 Uiso 0.60(2) 1 calc R U P A 1
H28C H 0.693458 0.713784 0.250384 0.207 Uiso 0.60(2) 1 calc R U P A 1
C29 C 0.461(2) 0.5740(17) 0.2511(8) 0.104(5) Uani 0.60(2) 1 d D . P A 1
H29A H 0.535315 0.518862 0.256060 0.156 Uiso 0.60(2) 1 calc R U P A 1
H29B H 0.415431 0.526526 0.223422 0.156 Uiso 0.60(2) 1 calc R U P A 1
H29C H 0.420732 0.558159 0.278799 0.156 Uiso 0.60(2) 1 calc R U P A 1
C30 C 0.5067(17) 0.796(2) 0.1862(5) 0.090(4) Uani 0.60(2) 1 d D . P A 1
H30A H 0.513931 0.913777 0.179605 0.134 Uiso 0.60(2) 1 calc R U P A 1
H30B H 0.443985 0.748590 0.164733 0.134 Uiso 0.60(2) 1 calc R U P A 1
H30C H 0.578140 0.739055 0.181665 0.134 Uiso 0.60(2) 1 calc R U P A 1
C21A C 0.513(2) 0.847(3) 0.3185(7) 0.0682(13) Uani 0.40(2) 1 d D . P A 2
H21A H 0.517007 0.942412 0.340863 0.082 Uiso 0.40(2) 1 calc R U P A 2
C27A C 0.390(2) 0.830(5) 0.2981(9) 0.091(3) Uani 0.40(2) 1 d D . P A 2
H27C H 0.340654 0.906258 0.313492 0.109 Uiso 0.40(2) 1 calc R U P A 2
H27D H 0.362704 0.714838 0.301385 0.109 Uiso 0.40(2) 1 calc R U P A 2
C24A C 0.3934(19) 0.877(4) 0.2440(8) 0.083(5) Uani 0.40(2) 1 d D . P A 2
H24A H 0.328048 0.837465 0.221268 0.100 Uiso 0.40(2) 1 calc R U P A 2
C25A C 0.420(3) 1.065(3) 0.2434(15) 0.100(10) Uani 0.40(2) 1 d D . P A 2
H25C H 0.407618 1.110317 0.211054 0.120 Uiso 0.40(2) 1 calc R U P A 2
H25D H 0.371270 1.127563 0.263404 0.120 Uiso 0.40(2) 1 calc R U P A 2
C26A C 0.547(3) 1.073(3) 0.2638(12) 0.099(8) Uani 0.40(2) 1 d D . P A 2
H26C H 0.593335 1.116402 0.240007 0.119 Uiso 0.40(2) 1 calc R U P A 2
H26D H 0.557068 1.145471 0.291761 0.119 Uiso 0.40(2) 1 calc R U P A 2
C22A C 0.5822(18) 0.898(3) 0.2771(7) 0.078(2) Uani 0.40(2) 1 d D . P A 2
C23A C 0.520(2) 0.804(2) 0.2370(4) 0.079(4) Uani 0.40(2) 1 d D . P A 2
C29A C 0.500(3) 0.601(3) 0.2452(13) 0.104(5) Uani 0.40(2) 1 d D . P A 2
H29D H 0.486491 0.581481 0.277804 0.156 Uiso 0.40(2) 1 calc R U P A 2
H29E H 0.568327 0.539872 0.238640 0.156 Uiso 0.40(2) 1 calc R U P A 2
H29F H 0.434089 0.563303 0.223877 0.156 Uiso 0.40(2) 1 calc R U P A 2
C30A C 0.548(3) 0.832(4) 0.1834(7) 0.107(9) Uani 0.40(2) 1 d D . P A 2
H30D H 0.548685 0.724722 0.167402 0.161 Uiso 0.40(2) 1 calc R U P A 2
H30E H 0.623546 0.884063 0.183845 0.161 Uiso 0.40(2) 1 calc R U P A 2
H30F H 0.490009 0.903355 0.166694 0.161 Uiso 0.40(2) 1 calc R U P A 2
C28A C 0.7129(19) 0.859(6) 0.2818(17) 0.138(7) Uani 0.40(2) 1 d D . P A 2
H28D H 0.753289 0.929343 0.306143 0.207 Uiso 0.40(2) 1 calc R U P A 2
H28E H 0.741916 0.879992 0.251671 0.207 Uiso 0.40(2) 1 calc R U P A 2
H28F H 0.725281 0.742345 0.290434 0.207 Uiso 0.40(2) 1 calc R 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
O1 C20 1.332(4) . ?
O1 C21 1.453(9) . ?
O1 C21A 1.449(13) . ?
O2 C20 1.208(4) . ?
N1 H1 0.8600 . ?
N1 N2 1.382(5) . ?
N1 C1 1.385(5) . ?
N2 C7 1.387(5) . ?
N2 C13 1.449(5) . ?
C1 C2 1.372(5) . ?
C1 C6 1.384(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.355(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(5) . ?
C7 C12 1.389(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(6) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.520(5) . ?
C14 C15 1.379(5) . ?
C14 C19 1.384(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(5) . ?
C17 C18 1.380(5) . ?
C17 C20 1.473(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(5) . ?
C19 H19 0.9300 . ?
C21 H21 0.9800 . ?
C21 C22 1.542(10) . ?
C21 C27 1.470(10) . ?
C22 C23 1.451(11) . ?
C22 C26 1.479(10) . ?
C22 C28 1.530(10) . ?
C23 C24 1.558(11) . ?
C23 C29 1.585(11) . ?
C23 C30 1.668(12) . ?
C24 H24 0.9800 . ?
C24 C25 1.515(11) . ?
C24 C27 1.592(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.517(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C21A H21A 0.9800 . ?
C21A C27A 1.472(14) . ?
C21A C22A 1.542(13) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C24A 1.570(14) . ?
C24A H24A 0.9800 . ?
C24A C25A 1.521(15) . ?
C24A C23A 1.612(15) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C26A 1.513(15) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C26A C22A 1.476(14) . ?
C22A C23A 1.462(14) . ?
C22A C28A 1.532(13) . ?
C23A C29A 1.645(14) . ?
C23A C30A 1.590(14) . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 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
C20 O1 C21 117.0(6) . . ?
C20 O1 C21A 119.8(9) . . ?
N2 N1 H1 119.9 . . ?
N2 N1 C1 120.2(3) . . ?
C1 N1 H1 119.9 . . ?
N1 N2 C7 119.7(3) . . ?
N1 N2 C13 117.7(3) . . ?
C7 N2 C13 122.6(3) . . ?
C2 C1 N1 122.2(3) . . ?
C2 C1 C6 119.1(3) . . ?
C6 C1 N1 118.6(3) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 H6 120.2 . . ?
N2 C7 C8 120.6(3) . . ?
N2 C7 C12 121.3(3) . . ?
C12 C7 C8 118.1(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
N2 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
N2 C13 C14 114.6(4) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 C19 118.2(3) . . ?
C19 C14 C13 122.4(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C20 122.7(3) . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 C20 118.9(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
O1 C20 C17 112.4(3) . . ?
O2 C20 O1 122.9(3) . . ?
O2 C20 C17 124.7(3) . . ?
O1 C21 H21 109.3 . . ?
O1 C21 C22 107.6(9) . . ?
O1 C21 C27 114.8(12) . . ?
C22 C21 H21 109.3 . . ?
C27 C21 H21 109.3 . . ?
C27 C21 C22 106.3(8) . . ?
C23 C22 C21 99.2(8) . . ?
C23 C22 C26 102.2(7) . . ?
C23 C22 C28 115.1(11) . . ?
C26 C22 C21 104.8(9) . . ?
C26 C22 C28 115.2(10) . . ?
C28 C22 C21 118.0(11) . . ?
C22 C23 C24 97.9(7) . . ?
C22 C23 C29 121.9(10) . . ?
C22 C23 C30 106.7(9) . . ?
C24 C23 C29 111.6(9) . . ?
C24 C23 C30 110.5(8) . . ?
C29 C23 C30 107.7(9) . . ?
C23 C24 H24 116.7 . . ?
C23 C24 C27 95.9(7) . . ?
C25 C24 C23 101.1(8) . . ?
C25 C24 H24 116.7 . . ?
C25 C24 C27 106.9(10) . . ?
C27 C24 H24 116.7 . . ?
C24 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C24 C25 C26 102.3(7) . . ?
H25A C25 H25B 109.2 . . ?
C26 C25 H25A 111.3 . . ?
C26 C25 H25B 111.3 . . ?
C22 C26 C25 106.9(7) . . ?
C22 C26 H26A 110.3 . . ?
C22 C26 H26B 110.3 . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
C21 C27 C24 103.2(7) . . ?
C21 C27 H27A 111.1 . . ?
C21 C27 H27B 111.1 . . ?
C24 C27 H27A 111.1 . . ?
C24 C27 H27B 111.1 . . ?
H27A C27 H27B 109.1 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
C23 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C21A H21A 106.8 . . ?
O1 C21A C27A 116.3(18) . . ?
O1 C21A C22A 112.5(14) . . ?
C27A C21A H21A 106.8 . . ?
C27A C21A C22A 107.0(11) . . ?
C22A C21A H21A 106.8 . . ?
C21A C27A H27C 111.2 . . ?
C21A C27A H27D 111.2 . . ?
C21A C27A C24A 102.8(11) . . ?
H27C C27A H27D 109.1 . . ?
C24A C27A H27C 111.2 . . ?
C24A C27A H27D 111.2 . . ?
C27A C24A H24A 116.6 . . ?
C27A C24A C23A 99.1(11) . . ?
C25A C24A C27A 105.9(16) . . ?
C25A C24A H24A 116.6 . . ?
C25A C24A C23A 99.5(12) . . ?
C23A C24A H24A 116.6 . . ?
C24A C25A H25C 111.2 . . ?
C24A C25A H25D 111.2 . . ?
H25C C25A H25D 109.2 . . ?
C26A C25A C24A 102.6(11) . . ?
C26A C25A H25C 111.2 . . ?
C26A C25A H25D 111.2 . . ?
C25A C26A H26C 110.4 . . ?
C25A C26A H26D 110.4 . . ?
H26C C26A H26D 108.6 . . ?
C22A C26A C25A 106.7(12) . . ?
C22A C26A H26C 110.4 . . ?
C22A C26A H26D 110.4 . . ?
C26A C22A C21A 106.5(14) . . ?
C26A C22A C28A 117.0(17) . . ?
C23A C22A C21A 101.4(12) . . ?
C23A C22A C26A 100.8(12) . . ?
C23A C22A C28A 110.3(16) . . ?
C28A C22A C21A 118.4(16) . . ?
C24A C23A C29A 100.8(15) . . ?
C22A C23A C24A 95.2(9) . . ?
C22A C23A C29A 117.1(13) . . ?
C22A C23A C30A 121.4(16) . . ?
C30A C23A C24A 110.9(12) . . ?
C30A C23A C29A 108.4(13) . . ?
C23A C29A H29D 109.5 . . ?
C23A C29A H29E 109.5 . . ?
C23A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C23A C30A H30D 109.5 . . ?
C23A C30A H30E 109.5 . . ?
C23A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C22A C28A H28D 109.5 . . ?
C22A C28A H28E 109.5 . . ?
C22A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C21 C22 C23 89.7(11) . . . . ?
O1 C21 C22 C26 -164.9(11) . . . . ?
O1 C21 C22 C28 -35.2(17) . . . . ?
O1 C21 C27 C24 -121.9(12) . . . . ?
O1 C21A C27A C24A -128.0(18) . . . . ?
O1 C21A C22A C26A -161.5(17) . . . . ?
O1 C21A C22A C23A 93.5(17) . . . . ?
O1 C21A C22A C28A -27(3) . . . . ?
N1 N2 C7 C8 7.8(5) . . . . ?
N1 N2 C7 C12 -173.4(3) . . . . ?
N1 N2 C13 C14 98.2(4) . . . . ?
N1 C1 C2 C3 178.6(4) . . . . ?
N1 C1 C6 C5 -177.7(4) . . . . ?
N2 N1 C1 C2 -3.6(6) . . . . ?
N2 N1 C1 C6 175.1(4) . . . . ?
N2 C7 C8 C9 178.6(4) . . . . ?
N2 C7 C12 C11 -179.2(4) . . . . ?
N2 C13 C14 C15 164.6(4) . . . . ?
N2 C13 C14 C19 -16.3(6) . . . . ?
C1 N1 N2 C7 -81.5(5) . . . . ?
C1 N1 N2 C13 100.3(5) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C1 C6 C5 1.1(6) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 C1 -1.6(6) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C7 N2 C13 C14 -80.0(5) . . . . ?
C7 C8 C9 C10 0.0(7) . . . . ?
C8 C7 C12 C11 -0.4(6) . . . . ?
C8 C9 C10 C11 0.8(7) . . . . ?
C9 C10 C11 C12 -1.4(7) . . . . ?
C10 C11 C12 C7 1.2(6) . . . . ?
C12 C7 C8 C9 -0.2(6) . . . . ?
C13 N2 C7 C8 -174.1(4) . . . . ?
C13 N2 C7 C12 4.7(6) . . . . ?
C13 C14 C15 C16 177.7(4) . . . . ?
C13 C14 C19 C18 -178.3(4) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C15 C14 C19 C18 0.8(6) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C15 C16 C17 C20 -177.6(4) . . . . ?
C16 C17 C18 C19 -1.7(6) . . . . ?
C16 C17 C20 O1 0.5(5) . . . . ?
C16 C17 C20 O2 179.3(4) . . . . ?
C17 C18 C19 C14 0.8(6) . . . . ?
C18 C17 C20 O1 -178.2(3) . . . . ?
C18 C17 C20 O2 0.6(6) . . . . ?
C19 C14 C15 C16 -1.4(6) . . . . ?
C20 O1 C21 C22 158.3(7) . . . . ?
C20 O1 C21 C27 -83.5(11) . . . . ?
C20 O1 C21A C27A -93.3(17) . . . . ?
C20 O1 C21A C22A 142.7(12) . . . . ?
C20 C17 C18 C19 177.0(3) . . . . ?
C21 O1 C20 O2 2.4(10) . . . . ?
C21 O1 C20 C17 -178.8(9) . . . . ?
C21 C22 C23 C24 56.5(9) . . . . ?
C21 C22 C23 C29 -65.1(13) . . . . ?
C21 C22 C23 C30 170.8(9) . . . . ?
C21 C22 C26 C25 -70.0(14) . . . . ?
C22 C21 C27 C24 -3.0(16) . . . . ?
C22 C23 C24 C25 51.1(10) . . . . ?
C22 C23 C24 C27 -57.4(10) . . . . ?
C23 C22 C26 C25 33.1(15) . . . . ?
C23 C24 C25 C26 -30.6(14) . . . . ?
C23 C24 C27 C21 35.5(13) . . . . ?
C24 C25 C26 C22 0.1(17) . . . . ?
C25 C24 C27 C21 -68.0(13) . . . . ?
C26 C22 C23 C24 -50.9(10) . . . . ?
C26 C22 C23 C29 -172.5(12) . . . . ?
C26 C22 C23 C30 63.4(11) . . . . ?
C27 C21 C22 C23 -33.8(13) . . . . ?
C27 C21 C22 C26 71.6(13) . . . . ?
C27 C21 C22 C28 -158.7(15) . . . . ?
C27 C24 C25 C26 69.1(14) . . . . ?
C28 C22 C23 C24 -176.6(12) . . . . ?
C28 C22 C23 C29 61.8(16) . . . . ?
C28 C22 C23 C30 -62.3(14) . . . . ?
C28 C22 C26 C25 158.6(15) . . . . ?
C29 C23 C24 C25 -180.0(12) . . . . ?
C29 C23 C24 C27 71.5(13) . . . . ?
C30 C23 C24 C25 -60.1(12) . . . . ?
C30 C23 C24 C27 -168.7(11) . . . . ?
C21A O1 C20 O2 0.3(14) . . . . ?
C21A O1 C20 C17 179.1(13) . . . . ?
C21A C27A C24A C25A -69(2) . . . . ?
C21A C27A C24A C23A 33(2) . . . . ?
C21A C22A C23A C24A 53.8(12) . . . . ?
C21A C22A C23A C29A -51.1(19) . . . . ?
C21A C22A C23A C30A 172.2(16) . . . . ?
C27A C21A C22A C26A 70(2) . . . . ?
C27A C21A C22A C23A -35(2) . . . . ?
C27A C21A C22A C28A -156(2) . . . . ?
C27A C24A C25A C26A 73(3) . . . . ?
C27A C24A C23A C22A -54.5(16) . . . . ?
C27A C24A C23A C29A 64.3(19) . . . . ?
C27A C24A C23A C30A 179(2) . . . . ?
C24A C25A C26A C22A -3(3) . . . . ?
C25A C24A C23A C22A 53.4(17) . . . . ?
C25A C24A C23A C29A 172(2) . . . . ?
C25A C24A C23A C30A -73(2) . . . . ?
C25A C26A C22A C21A -66(3) . . . . ?
C25A C26A C22A C23A 39(3) . . . . ?
C25A C26A C22A C28A 159(3) . . . . ?
C26A C22A C23A C24A -55.7(14) . . . . ?
C26A C22A C23A C29A -160.6(19) . . . . ?
C26A C22A C23A C30A 63(2) . . . . ?
C22A C21A C27A C24A -1(2) . . . . ?
C23A C24A C25A C26A -30(3) . . . . ?
C28A C22A C23A C24A -179.9(17) . . . . ?
C28A C22A C23A C29A 75(2) . . . . ?
C28A C22A C23A C30A -62(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
