# Supplementary Information (SI) for ChemComm.
# 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 
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data_mo_vs_ext_n_butyldimer_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2jxycs
_database_code_depnum_ccdc_archive 'CCDC 2351516'
loop_
_audit_author_name
_audit_author_address
'RAMANA BABU'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2024-04-27 deposited with the CCDC.	2024-08-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H30 N2 O2'
_chemical_formula_sum            'C27 H30 N2 O2'
_chemical_formula_weight         414.53
_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                   10.0243(4)
_cell_length_b                   12.5308(5)
_cell_length_c                   18.4588(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.5810(10)
_cell_angle_gamma                90
_cell_volume                     2318.54(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7548
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0946 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.7372.
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    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32117
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.112
_diffrn_reflns_theta_min         1.964
_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           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                3295
_reflns_number_total             5118
_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         0.349
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.016(2)
_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   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.032
_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)+(0.0792P)²+0.7005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1808
_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 Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
 C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C13(H13A,H13B,H13C)
;
_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
O1 O 0.63537(15) 0.36949(13) 0.56363(9) 0.0726(5) Uani 1 1 d . . . . .
O2 O 0.0195(2) 0.56794(16) 0.18409(11) 0.1053(7) Uani 1 1 d . . . . .
N1 N 0.13914(17) 0.52990(14) 0.28554(9) 0.0574(5) Uani 1 1 d . . . . .
N2 N 0.52744(16) 0.28881(13) 0.46973(9) 0.0524(4) Uani 1 1 d . . . . .
C1 C 0.0416(5) 0.9065(4) 0.3179(4) 0.192(3) Uani 1 1 d . . . . .
H1A H -0.019558 0.899304 0.277877 0.288 Uiso 1 1 calc R U . . .
H1B H 0.082098 0.975897 0.316672 0.288 Uiso 1 1 calc R U . . .
H1C H -0.005618 0.898011 0.362539 0.288 Uiso 1 1 calc R U . . .
C2 C 0.1389(4) 0.8296(3) 0.3132(3) 0.1396(15) Uani 1 1 d . . . . .
H2A H 0.205516 0.844063 0.350400 0.167 Uiso 1 1 calc R U . . .
H2B H 0.182218 0.837623 0.266750 0.167 Uiso 1 1 calc R U . . .
C3 C 0.0976(4) 0.7171(2) 0.3204(2) 0.1108(11) Uani 1 1 d . . . . .
H3A H 0.010578 0.708226 0.297712 0.133 Uiso 1 1 calc R U . . .
H3B H 0.088820 0.700290 0.371393 0.133 Uiso 1 1 calc R U . . .
C4 C 0.1932(3) 0.63895(19) 0.28687(14) 0.0719(7) Uani 1 1 d . . . . .
H4A H 0.212430 0.661284 0.237749 0.086 Uiso 1 1 calc R U . . .
H4B H 0.276368 0.639421 0.314228 0.086 Uiso 1 1 calc R U . . .
C5 C 0.17782(19) 0.45864(16) 0.33892(10) 0.0496(5) Uani 1 1 d . . . . .
H5 H 0.243447 0.479713 0.371897 0.059 Uiso 1 1 calc R U . . .
C6 C 0.12547(18) 0.36057(15) 0.34559(10) 0.0472(5) Uani 1 1 d . . . . .
C7 C 0.1721(2) 0.28186(16) 0.40263(11) 0.0532(5) Uani 1 1 d . . . . .
H7A H 0.099032 0.269675 0.435651 0.064 Uiso 1 1 calc R U . . .
H7B H 0.190529 0.214555 0.378772 0.064 Uiso 1 1 calc R U . . .
C8 C 0.29361(19) 0.31221(15) 0.44698(10) 0.0479(5) Uani 1 1 d . . . . .
C9 C 0.4118(2) 0.26890(15) 0.43086(11) 0.0513(5) Uani 1 1 d . . . . .
H9 H 0.416158 0.222980 0.391372 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6492(2) 0.23193(18) 0.44892(13) 0.0610(6) Uani 1 1 d . . . . .
H10A H 0.726484 0.273530 0.463658 0.073 Uiso 1 1 calc R U . . .
H10B H 0.650964 0.224623 0.396626 0.073 Uiso 1 1 calc R U . . .
C11 C 0.6576(2) 0.12271(18) 0.48314(14) 0.0659(6) Uani 1 1 d . . . . .
H11A H 0.651803 0.129897 0.535333 0.079 Uiso 1 1 calc R U . . .
H11B H 0.582251 0.080200 0.466741 0.079 Uiso 1 1 calc R U . . .
C12 C 0.7851(3) 0.0656(2) 0.46468(17) 0.0822(8) Uani 1 1 d . . . . .
H12A H 0.790822 0.058657 0.412468 0.099 Uiso 1 1 calc R U . . .
H12B H 0.860290 0.108213 0.481087 0.099 Uiso 1 1 calc R U . . .
C13 C 0.7945(3) -0.0436(2) 0.4984(2) 0.1103(11) Uani 1 1 d . . . . .
H13A H 0.794347 -0.036994 0.550243 0.165 Uiso 1 1 calc R U . . .
H13B H 0.875667 -0.077463 0.483549 0.165 Uiso 1 1 calc R U . . .
H13C H 0.719628 -0.085891 0.483014 0.165 Uiso 1 1 calc R U . . .
C14 C 0.0476(2) 0.5043(2) 0.23232(12) 0.0672(6) Uani 1 1 d . . . . .
C15 C -0.0140(2) 0.39888(18) 0.23858(11) 0.0588(5) Uani 1 1 d . . . . .
C16 C 0.02236(19) 0.32894(16) 0.29494(10) 0.0501(5) Uani 1 1 d . . . . .
C17 C -0.0467(2) 0.23148(18) 0.29967(13) 0.0628(6) Uani 1 1 d . . . . .
H17 H -0.025326 0.183959 0.336704 0.075 Uiso 1 1 calc R U . . .
C18 C -0.1450(3) 0.2054(2) 0.25071(14) 0.0768(7) Uani 1 1 d . . . . .
H18 H -0.190642 0.141148 0.255403 0.092 Uiso 1 1 calc R U . . .
C19 C -0.1769(3) 0.2738(2) 0.19428(15) 0.0834(8) Uani 1 1 d . . . . .
H19 H -0.242127 0.254769 0.160505 0.100 Uiso 1 1 calc R U . . .
C20 C -0.1128(3) 0.3691(2) 0.18828(13) 0.0760(7) Uani 1 1 d . . . . .
H20 H -0.134755 0.414892 0.150367 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5310(2) 0.35465(16) 0.52919(11) 0.0537(5) Uani 1 1 d . . . . .
C22 C 0.4039(2) 0.40455(15) 0.54805(10) 0.0487(5) Uani 1 1 d . . . . .
C23 C 0.4007(2) 0.47294(17) 0.60779(11) 0.0596(6) Uani 1 1 d . . . . .
H23 H 0.478758 0.487514 0.633563 0.072 Uiso 1 1 calc R U . . .
C24 C 0.2830(3) 0.51861(19) 0.62857(12) 0.0691(6) Uani 1 1 d . . . . .
H24 H 0.281033 0.564390 0.668199 0.083 Uiso 1 1 calc R U . . .
C25 C 0.1668(3) 0.4962(2) 0.59019(12) 0.0701(6) Uani 1 1 d . . . . .
H25 H 0.086853 0.526669 0.604755 0.084 Uiso 1 1 calc R U . . .
C26 C 0.1676(2) 0.43004(18) 0.53128(12) 0.0598(6) Uani 1 1 d . . . . .
H26 H 0.088507 0.416317 0.506212 0.072 Uiso 1 1 calc R U . . .
C27 C 0.28693(19) 0.38264(15) 0.50831(10) 0.0481(5) Uani 1 1 d . . . . .


_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 C21 1.233(2) . ?
O2 C14 1.226(3) . ?
N1 C4 1.470(3) . ?
N1 C5 1.382(2) . ?
N1 C14 1.375(3) . ?
N2 C9 1.380(2) . ?
N2 C10 1.468(3) . ?
N2 C21 1.373(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.375(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.476(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.507(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.342(3) . ?
C6 C7 1.513(3) . ?
C6 C16 1.442(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.509(3) . ?
C8 C9 1.339(3) . ?
C8 C27 1.438(3) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.509(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.507(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.505(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.464(3) . ?
C15 C16 1.406(3) . ?
C15 C20 1.401(3) . ?
C16 C17 1.407(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.360(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.464(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.404(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.367(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.405(3) . ?

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
C5 N1 C4 119.19(17) . . ?
C14 N1 C4 118.16(17) . . ?
C14 N1 C5 122.61(18) . . ?
C9 N2 C10 118.21(17) . . ?
C21 N2 C9 122.63(17) . . ?
C21 N2 C10 119.06(17) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 107.9 . . ?
C1 C2 H2B 107.9 . . ?
C1 C2 C3 117.7(4) . . ?
H2A C2 H2B 107.2 . . ?
C3 C2 H2A 107.9 . . ?
C3 C2 H2B 107.9 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.8(3) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
N1 C4 C3 112.0(2) . . ?
N1 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 H5 118.3 . . ?
C6 C5 N1 123.34(18) . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C7 122.82(17) . . ?
C5 C6 C16 118.06(17) . . ?
C16 C6 C7 119.10(17) . . ?
C6 C7 H7A 108.0 . . ?
C6 C7 H7B 108.0 . . ?
H7A C7 H7B 107.3 . . ?
C8 C7 C6 117.08(17) . . ?
C8 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
C9 C8 C7 119.21(18) . . ?
C9 C8 C27 118.17(18) . . ?
C27 C8 C7 122.56(18) . . ?
N2 C9 H9 118.3 . . ?
C8 C9 N2 123.47(19) . . ?
C8 C9 H9 118.3 . . ?
N2 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
N2 C10 C11 111.92(18) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 112.3(2) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 112.8(2) . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 N1 120.9(2) . . ?
O2 C14 C15 123.4(2) . . ?
N1 C14 C15 115.67(18) . . ?
C16 C15 C14 120.97(18) . . ?
C20 C15 C14 119.0(2) . . ?
C20 C15 C16 120.0(2) . . ?
C15 C16 C6 119.16(19) . . ?
C15 C16 C17 117.57(18) . . ?
C17 C16 C6 123.25(19) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.7(2) . . ?
C19 C20 H20 119.6 . . ?
O1 C21 N2 121.19(19) . . ?
O1 C21 C22 123.3(2) . . ?
N2 C21 C22 115.53(17) . . ?
C23 C22 C21 118.49(18) . . ?
C23 C22 C27 120.41(19) . . ?
C27 C22 C21 121.08(18) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(2) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C8 119.09(17) . . ?
C22 C27 C26 117.96(19) . . ?
C26 C27 C8 122.95(18) . . ?

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 0.4(3) . . . . ?
O1 C21 C22 C27 -178.14(19) . . . . ?
O2 C14 C15 C16 179.8(2) . . . . ?
O2 C14 C15 C20 -1.6(4) . . . . ?
N1 C5 C6 C7 177.76(18) . . . . ?
N1 C5 C6 C16 -0.9(3) . . . . ?
N1 C14 C15 C16 -1.5(3) . . . . ?
N1 C14 C15 C20 177.1(2) . . . . ?
N2 C10 C11 C12 -177.5(2) . . . . ?
N2 C21 C22 C23 -179.69(18) . . . . ?
N2 C21 C22 C27 1.8(3) . . . . ?
C1 C2 C3 C4 157.5(5) . . . . ?
C2 C3 C4 N1 -171.5(3) . . . . ?
C4 N1 C5 C6 174.3(2) . . . . ?
C4 N1 C14 O2 5.5(4) . . . . ?
C4 N1 C14 C15 -173.3(2) . . . . ?
C5 N1 C4 C3 -98.5(3) . . . . ?
C5 N1 C14 O2 -177.0(2) . . . . ?
C5 N1 C14 C15 4.2(3) . . . . ?
C5 C6 C7 C8 -7.6(3) . . . . ?
C5 C6 C16 C15 3.5(3) . . . . ?
C5 C6 C16 C17 -175.20(19) . . . . ?
C6 C7 C8 C9 -101.5(2) . . . . ?
C6 C7 C8 C27 81.3(2) . . . . ?
C6 C16 C17 C18 179.3(2) . . . . ?
C7 C6 C16 C15 -175.24(18) . . . . ?
C7 C6 C16 C17 6.1(3) . . . . ?
C7 C8 C9 N2 -177.70(17) . . . . ?
C7 C8 C27 C22 178.18(17) . . . . ?
C7 C8 C27 C26 -1.0(3) . . . . ?
C9 N2 C10 C11 -84.4(2) . . . . ?
C9 N2 C21 O1 178.72(19) . . . . ?
C9 N2 C21 C22 -1.2(3) . . . . ?
C9 C8 C27 C22 1.0(3) . . . . ?
C9 C8 C27 C26 -178.17(19) . . . . ?
C10 N2 C9 C8 176.79(18) . . . . ?
C10 N2 C21 O1 2.5(3) . . . . ?
C10 N2 C21 C22 -177.39(17) . . . . ?
C10 C11 C12 C13 -179.9(3) . . . . ?
C14 N1 C4 C3 79.1(3) . . . . ?
C14 N1 C5 C6 -3.2(3) . . . . ?
C14 C15 C16 C6 -2.3(3) . . . . ?
C14 C15 C16 C17 176.5(2) . . . . ?
C14 C15 C20 C19 -176.9(2) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C6 C7 C8 171.08(18) . . . . ?
C16 C15 C20 C19 1.7(4) . . . . ?
C16 C17 C18 C19 1.3(4) . . . . ?
C17 C18 C19 C20 -1.7(4) . . . . ?
C18 C19 C20 C15 0.2(4) . . . . ?
C20 C15 C16 C6 179.2(2) . . . . ?
C20 C15 C16 C17 -2.1(3) . . . . ?
C21 N2 C9 C8 0.6(3) . . . . ?
C21 N2 C10 C11 92.0(2) . . . . ?
C21 C22 C23 C24 -177.98(19) . . . . ?
C21 C22 C27 C8 -1.7(3) . . . . ?
C21 C22 C27 C26 177.48(18) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C22 C27 C8 179.81(18) . . . . ?
C23 C22 C27 C26 -1.0(3) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C25 C26 C27 C8 179.8(2) . . . . ?
C25 C26 C27 C22 0.6(3) . . . . ?
C27 C8 C9 N2 -0.4(3) . . . . ?
C27 C22 C23 C24 0.6(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop used'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_vs_ext_n_phen_ethyldimer_4_
_database_code_depnum_ccdc_archive 'CCDC 2351517'
loop_
_audit_author_name
_audit_author_address
'RAMANA BABU '
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2024-04-27 deposited with the CCDC.	2024-08-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H30 N2 O2'
_chemical_formula_sum            'C35 H30 N2 O2'
_chemical_formula_weight         510.61
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4851(5)
_cell_length_b                   11.5807(5)
_cell_length_c                   13.2811(7)
_cell_angle_alpha                66.245(2)
_cell_angle_beta                 74.285(2)
_cell_angle_gamma                70.005(2)
_cell_volume                     1370.34(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2634
_cell_measurement_temperature    298
_cell_measurement_theta_max      20.85
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1001 before and 0.0737 after correction.
The Ratio of minimum to maximum transmission is 0.7603.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_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             540
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.022
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1295
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42356
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_min         1.992
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           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                2495
_reflns_number_total             5817
_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         0.347
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.017(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   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5817
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.016
_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)+(0.0981P)²+0.2278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.2278
_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. Restrained distances
 C1-C2 \\sim C1A-C2
 with sigma of 0.02
 C1-C35 \\sim C1A-C35A
 with sigma of 0.02
 C2-C35 \\sim C2-C35A
 with sigma of 0.04
 C14-C15 \\sim C14-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C14-C16 \\sim C14-C16A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1 \\sim C16 \\sim C35 \\sim C15: within 2A with sigma of 0.0001 and sigma for
terminal atoms of 0.0002 within 2A
C1A \\sim C15A \\sim C16A \\sim C35A: within 2A with sigma of 0.0001 and sigma
for terminal atoms of 0.0002 within 2A
Uanis(C1) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C15)
\\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(C1A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C35A)
\\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
4. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(2)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B), C1A(H1AA,H1AB), C15A(H15C,H15D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C12(H12), C13(H13), C19(H19), C20(H20),
 C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
  C33(H33), C34(H34)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F), C16A(H16D,
 H16E,H16F)
;
_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
O1 O 0.2708(2) 0.9439(2) 0.4767(2) 0.0782(8) Uani 1 1 d . . . . .
O2 O 1.0828(2) 0.3752(2) 0.8027(2) 0.0792(8) Uani 1 1 d . . . . .
N1 N 0.4862(3) 0.8389(2) 0.4160(2) 0.0558(7) Uani 1 1 d . . . . .
N2 N 0.8906(2) 0.5086(2) 0.7258(2) 0.0524(7) Uani 1 1 d . . . . .
C1 C 0.5510(12) 1.2745(11) 0.0165(8) 0.1190(16) Uani 0.513(10) 1 d D U P A 1
H1A H 0.475760 1.285931 -0.018941 0.143 Uiso 0.513(10) 1 calc R U P A 1
H1B H 0.533740 1.354784 0.030795 0.143 Uiso 0.513(10) 1 calc R U P A 1
C2 C 0.5368(4) 1.1679(4) 0.1300(4) 0.0903(13) Uani 1 1 d D . . . .
C3 C 0.5423(5) 1.0516(5) 0.1216(4) 0.1020(14) Uani 1 1 d . . . . .
H3 H 0.557543 1.045264 0.051517 0.122 Uiso 1 1 calc R U . . .
C4 C 0.5259(4) 0.9444(4) 0.2148(3) 0.0845(12) Uani 1 1 d . . . . .
H4 H 0.531922 0.866436 0.206816 0.101 Uiso 1 1 calc R U . . .
C5 C 0.5009(3) 0.9516(3) 0.3185(3) 0.0592(9) Uani 1 1 d . . . . .
C6 C 0.5932(3) 0.7248(3) 0.4285(3) 0.0558(8) Uani 1 1 d . . . . .
H6 H 0.669723 0.725992 0.373105 0.067 Uiso 1 1 calc R U . . .
C7 C 0.5928(3) 0.6140(3) 0.5152(3) 0.0521(8) Uani 1 1 d . . . . .
C8 C 0.7107(3) 0.4945(3) 0.5194(3) 0.0584(9) Uani 1 1 d . . . . .
H8A H 0.763506 0.507470 0.445267 0.070 Uiso 1 1 calc R U . . .
H8B H 0.673495 0.420967 0.538564 0.070 Uiso 1 1 calc R U . . .
C9 C 0.8079(3) 0.4580(3) 0.5998(2) 0.0493(8) Uani 1 1 d . . . . .
C10 C 0.8013(3) 0.5380(3) 0.6524(3) 0.0538(8) Uani 1 1 d . . . . .
H10 H 0.733877 0.617056 0.639309 0.065 Uiso 1 1 calc R U . . .
C11 C 0.8751(3) 0.6040(3) 0.7753(3) 0.0523(8) Uani 1 1 d . . . . .
C12 C 0.8708(3) 0.5657(3) 0.8891(3) 0.0629(9) Uani 1 1 d . . . . .
H12 H 0.877177 0.478864 0.934084 0.075 Uiso 1 1 calc R U . . .
C13 C 0.8570(4) 0.6576(4) 0.9344(3) 0.0714(10) Uani 1 1 d . . . . .
H13 H 0.855823 0.631543 1.010567 0.086 Uiso 1 1 calc R U . . .
C14 C 0.8448(4) 0.7867(4) 0.8707(3) 0.0723(10) Uani 1 1 d D . . . .
C15 C 0.786(4) 0.875(3) 0.943(3) 0.1430(18) Uani 0.184(7) 1 d D U P B 1
H15A H 0.686177 0.904401 0.951472 0.172 Uiso 0.184(7) 1 calc R U P B 1
H15B H 0.813568 0.830371 1.016333 0.172 Uiso 0.184(7) 1 calc R U P B 1
C16 C 0.847(3) 0.980(3) 0.879(3) 0.1430(18) Uani 0.184(7) 1 d D U P B 1
H16A H 0.786657 1.047170 0.828399 0.214 Uiso 0.184(7) 1 calc R U P B 1
H16B H 0.932940 0.948858 0.836948 0.214 Uiso 0.184(7) 1 calc R U P B 1
H16C H 0.862012 1.015577 0.927214 0.214 Uiso 0.184(7) 1 calc R U P B 1
C17 C 0.3665(3) 0.8447(3) 0.4917(3) 0.0554(8) Uani 1 1 d . . . . .
C18 C 0.3630(3) 0.7254(3) 0.5881(3) 0.0500(8) Uani 1 1 d . . . . .
C19 C 0.2441(3) 0.7244(4) 0.6676(3) 0.0644(9) Uani 1 1 d . . . . .
H19 H 0.171213 0.799391 0.658892 0.077 Uiso 1 1 calc R U . . .
C20 C 0.2339(4) 0.6146(4) 0.7578(3) 0.0770(11) Uani 1 1 d . . . . .
H20 H 0.154323 0.614296 0.810037 0.092 Uiso 1 1 calc R U . . .
C21 C 0.3436(4) 0.5030(4) 0.7710(3) 0.0789(11) Uani 1 1 d . . . . .
H21 H 0.336846 0.428295 0.832738 0.095 Uiso 1 1 calc R U . . .
C22 C 0.4614(4) 0.5012(3) 0.6945(3) 0.0641(9) Uani 1 1 d . . . . .
H22 H 0.533861 0.425867 0.704870 0.077 Uiso 1 1 calc R U . . .
C23 C 0.4729(3) 0.6124(3) 0.6008(3) 0.0504(8) Uani 1 1 d . . . . .
C24 C 0.9974(3) 0.3953(3) 0.7459(3) 0.0572(9) Uani 1 1 d . . . . .
C25 C 1.0015(3) 0.3027(3) 0.6951(3) 0.0526(8) Uani 1 1 d . . . . .
C26 C 1.0997(3) 0.1819(3) 0.7199(3) 0.0655(10) Uani 1 1 d . . . . .
H26 H 1.157645 0.160439 0.770375 0.079 Uiso 1 1 calc R U . . .
C27 C 1.1110(4) 0.0947(3) 0.6701(3) 0.0731(10) Uani 1 1 d . . . . .
H27 H 1.178257 0.015500 0.685048 0.088 Uiso 1 1 calc R U . . .
C28 C 1.0221(4) 0.1254(3) 0.5978(3) 0.0734(10) Uani 1 1 d . . . . .
H28 H 1.029208 0.065835 0.564766 0.088 Uiso 1 1 calc R U . . .
C29 C 0.9236(4) 0.2422(3) 0.5739(3) 0.0648(9) Uani 1 1 d . . . . .
H29 H 0.864717 0.260874 0.524870 0.078 Uiso 1 1 calc R U . . .
C30 C 0.9101(3) 0.3338(3) 0.6222(2) 0.0497(8) Uani 1 1 d . . . . .
C31 C 0.8471(4) 0.8237(3) 0.7581(3) 0.0714(10) Uani 1 1 d . . . . .
H31 H 0.837748 0.911082 0.713648 0.086 Uiso 1 1 calc R U . . .
C32 C 0.8632(3) 0.7322(3) 0.7103(3) 0.0582(9) Uani 1 1 d . . . . .
H32 H 0.865935 0.757991 0.633878 0.070 Uiso 1 1 calc R U . . .
C33 C 0.4946(4) 1.0678(4) 0.3282(3) 0.0743(11) Uani 1 1 d . . . . .
H33 H 0.478161 1.074524 0.398267 0.089 Uiso 1 1 calc R U . . .
C34 C 0.5126(4) 1.1730(4) 0.2349(4) 0.0823(12) Uani 1 1 d . . . . .
H34 H 0.508352 1.250424 0.242966 0.099 Uiso 1 1 calc R U . . .
C35 C 0.6672(11) 1.2684(11) -0.0623(10) 0.1190(16) Uani 0.513(10) 1 d D U P A 1
H35A H 0.667727 1.354803 -0.114006 0.179 Uiso 0.513(10) 1 calc R U P A 1
H35B H 0.667663 1.214311 -0.101494 0.179 Uiso 0.513(10) 1 calc R U P A 1
H35C H 0.747184 1.231671 -0.026380 0.179 Uiso 0.513(10) 1 calc R U P A 1
C1A C 0.5481(14) 1.3026(11) 0.0402(10) 0.1278(16) Uani 0.487(10) 1 d D U P A 2
H1AA H 0.493110 1.323640 -0.016063 0.153 Uiso 0.487(10) 1 calc R U P A 2
H1AB H 0.509202 1.368975 0.075006 0.153 Uiso 0.487(10) 1 calc R U P A 2
C35A C 0.6731(12) 1.3080(11) -0.0087(12) 0.1279(16) Uani 0.487(10) 1 d D U P A
2
H35D H 0.670228 1.375483 -0.080604 0.192 Uiso 0.487(10) 1 calc R U P A 2
H35E H 0.724684 1.225407 -0.017304 0.192 Uiso 0.487(10) 1 calc R U P A 2
H35F H 0.716128 1.327155 0.035825 0.192 Uiso 0.487(10) 1 calc R U P A 2
C15A C 0.8336(8) 0.8861(7) 0.9219(7) 0.1122(13) Uani 0.816(7) 1 d D U P B 2
H15C H 0.797199 0.972915 0.871215 0.135 Uiso 0.816(7) 1 calc R U P B 2
H15D H 0.768088 0.872088 0.990202 0.135 Uiso 0.816(7) 1 calc R U P B 2
C16A C 0.9587(6) 0.8818(6) 0.9462(5) 0.1122(13) Uani 0.816(7) 1 d D U P B 2
H16D H 1.023378 0.898983 0.878722 0.168 Uiso 0.816(7) 1 calc R U P B 2
H16E H 0.995008 0.796812 0.997422 0.168 Uiso 0.816(7) 1 calc R U P B 2
H16F H 0.942704 0.946851 0.978921 0.168 Uiso 0.816(7) 1 calc R U P B 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 C17 1.225(3) . ?
O2 C24 1.228(4) . ?
N1 C5 1.439(4) . ?
N1 C6 1.394(4) . ?
N1 C17 1.380(4) . ?
N2 C10 1.397(4) . ?
N2 C11 1.444(4) . ?
N2 C24 1.386(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.525(10) . ?
C1 C35 1.377(11) . ?
C2 C3 1.376(6) . ?
C2 C34 1.369(5) . ?
C2 C1A 1.556(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(5) . ?
C5 C33 1.380(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.335(4) . ?
C7 C8 1.500(4) . ?
C7 C23 1.449(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.513(4) . ?
C9 C10 1.342(4) . ?
C9 C30 1.442(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(4) . ?
C11 C32 1.365(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(5) . ?
C14 C15 1.547(18) . ?
C14 C31 1.375(5) . ?
C14 C15A 1.515(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.42(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.461(4) . ?
C18 C19 1.399(4) . ?
C18 C23 1.402(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.364(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.398(4) . ?
C24 C25 1.464(4) . ?
C25 C26 1.398(4) . ?
C25 C30 1.403(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.398(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.367(5) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C35A 1.306(12) . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A C16A 1.415(8) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 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
C6 N1 C5 118.1(3) . . ?
C17 N1 C5 119.8(3) . . ?
C17 N1 C6 122.0(3) . . ?
C10 N2 C11 118.2(2) . . ?
C24 N2 C10 121.6(2) . . ?
C24 N2 C11 120.1(2) . . ?
H1A C1 H1B 106.5 . . ?
C2 C1 H1A 106.4 . . ?
C2 C1 H1B 106.4 . . ?
C35 C1 H1A 106.4 . . ?
C35 C1 H1B 106.4 . . ?
C35 C1 C2 123.7(10) . . ?
C3 C2 C1 112.3(6) . . ?
C3 C2 C1A 131.9(6) . . ?
C34 C2 C1 130.4(6) . . ?
C34 C2 C3 117.2(4) . . ?
C34 C2 C1A 110.9(6) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 N1 120.6(3) . . ?
C4 C5 C33 118.6(3) . . ?
C33 C5 N1 120.8(3) . . ?
N1 C6 H6 118.0 . . ?
C7 C6 N1 124.1(3) . . ?
C7 C6 H6 118.0 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 C23 117.7(3) . . ?
C23 C7 C8 121.9(3) . . ?
C7 C8 H8A 108.2 . . ?
C7 C8 H8B 108.2 . . ?
C7 C8 C9 116.4(2) . . ?
H8A C8 H8B 107.3 . . ?
C9 C8 H8A 108.2 . . ?
C9 C8 H8B 108.2 . . ?
C10 C9 C8 121.8(3) . . ?
C10 C9 C30 118.4(3) . . ?
C30 C9 C8 119.8(3) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 N2 123.4(3) . . ?
C9 C10 H10 118.3 . . ?
C12 C11 N2 120.0(3) . . ?
C32 C11 N2 120.0(3) . . ?
C32 C11 C12 120.0(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.9(3) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 111.3(13) . . ?
C13 C14 C31 118.4(3) . . ?
C13 C14 C15A 121.1(4) . . ?
C31 C14 C15 127.4(16) . . ?
C31 C14 C15A 120.5(5) . . ?
C14 C15 H15A 111.6 . . ?
C14 C15 H15B 111.6 . . ?
H15A C15 H15B 109.4 . . ?
C16 C15 C14 100.9(18) . . ?
C16 C15 H15A 111.6 . . ?
C16 C15 H15B 111.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 N1 121.2(3) . . ?
O1 C17 C18 123.5(3) . . ?
N1 C17 C18 115.3(3) . . ?
C19 C18 C17 118.2(3) . . ?
C19 C18 C23 119.8(3) . . ?
C23 C18 C17 121.9(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.5(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(4) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C7 118.9(3) . . ?
C22 C23 C7 122.4(3) . . ?
C22 C23 C18 118.7(3) . . ?
O2 C24 N2 121.4(3) . . ?
O2 C24 C25 122.7(3) . . ?
N2 C24 C25 115.9(3) . . ?
C26 C25 C24 118.6(3) . . ?
C26 C25 C30 120.2(3) . . ?
C30 C25 C24 121.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.9(3) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C9 119.1(3) . . ?
C29 C30 C9 123.0(3) . . ?
C29 C30 C25 117.9(3) . . ?
C14 C31 H31 119.6 . . ?
C14 C31 C32 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C11 C32 C31 119.9(3) . . ?
C11 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C5 C33 H33 119.9 . . ?
C34 C33 C5 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C2 C34 H34 119.0 . . ?
C33 C34 C2 122.0(4) . . ?
C33 C34 H34 119.0 . . ?
C1 C35 H35A 109.5 . . ?
C1 C35 H35B 109.5 . . ?
C1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C2 C1A H1AA 108.6 . . ?
C2 C1A H1AB 108.6 . . ?
H1AA C1A H1AB 107.6 . . ?
C35A C1A C2 114.7(10) . . ?
C35A C1A H1AA 108.6 . . ?
C35A C1A H1AB 108.6 . . ?
C1A C35A H35D 109.5 . . ?
C1A C35A H35E 109.5 . . ?
C1A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C14 C15A H15C 108.6 . . ?
C14 C15A H15D 108.6 . . ?
H15C C15A H15D 107.6 . . ?
C16A C15A C14 114.7(6) . . ?
C16A C15A H15C 108.6 . . ?
C16A C15A H15D 108.6 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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 C17 C18 C19 -0.1(4) . . . . ?
O1 C17 C18 C23 178.1(3) . . . . ?
O2 C24 C25 C26 5.5(5) . . . . ?
O2 C24 C25 C30 -174.0(3) . . . . ?
N1 C5 C33 C34 178.1(3) . . . . ?
N1 C6 C7 C8 177.7(3) . . . . ?
N1 C6 C7 C23 0.5(4) . . . . ?
N1 C17 C18 C19 -179.5(3) . . . . ?
N1 C17 C18 C23 -1.4(4) . . . . ?
N2 C11 C12 C13 179.5(3) . . . . ?
N2 C11 C32 C31 179.4(3) . . . . ?
N2 C24 C25 C26 -174.7(3) . . . . ?
N2 C24 C25 C30 5.8(4) . . . . ?
C1 C2 C3 C4 -177.3(6) . . . . ?
C1 C2 C34 C33 175.9(7) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
C3 C2 C34 C33 0.0(7) . . . . ?
C3 C2 C1A C35A -77.5(13) . . . . ?
C3 C4 C5 N1 -178.8(4) . . . . ?
C3 C4 C5 C33 -1.1(6) . . . . ?
C4 C5 C33 C34 0.4(5) . . . . ?
C5 N1 C6 C7 179.6(3) . . . . ?
C5 N1 C17 O1 1.1(4) . . . . ?
C5 N1 C17 C18 -179.4(3) . . . . ?
C5 C33 C34 C2 0.2(6) . . . . ?
C6 N1 C5 C4 56.3(4) . . . . ?
C6 N1 C5 C33 -121.5(3) . . . . ?
C6 N1 C17 O1 -176.6(3) . . . . ?
C6 N1 C17 C18 2.9(4) . . . . ?
C6 C7 C8 C9 106.2(3) . . . . ?
C6 C7 C23 C18 1.0(4) . . . . ?
C6 C7 C23 C22 179.4(3) . . . . ?
C7 C8 C9 C10 -9.5(5) . . . . ?
C7 C8 C9 C30 170.0(3) . . . . ?
C8 C7 C23 C18 -176.1(3) . . . . ?
C8 C7 C23 C22 2.3(4) . . . . ?
C8 C9 C10 N2 -178.9(3) . . . . ?
C8 C9 C30 C25 178.6(3) . . . . ?
C8 C9 C30 C29 -1.0(5) . . . . ?
C10 N2 C11 C12 131.5(3) . . . . ?
C10 N2 C11 C32 -47.9(4) . . . . ?
C10 N2 C24 O2 173.5(3) . . . . ?
C10 N2 C24 C25 -6.3(4) . . . . ?
C10 C9 C30 C25 -1.9(4) . . . . ?
C10 C9 C30 C29 178.5(3) . . . . ?
C11 N2 C10 C9 178.6(3) . . . . ?
C11 N2 C24 O2 -2.2(5) . . . . ?
C11 N2 C24 C25 178.0(3) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
C12 C11 C32 C31 0.1(5) . . . . ?
C12 C13 C14 C15 162.0(18) . . . . ?
C12 C13 C14 C31 -0.2(6) . . . . ?
C12 C13 C14 C15A -178.3(4) . . . . ?
C13 C14 C15 C16 151(2) . . . . ?
C13 C14 C31 C32 -0.9(5) . . . . ?
C13 C14 C15A C16A 76.2(7) . . . . ?
C14 C31 C32 C11 0.9(5) . . . . ?
C15 C14 C31 C32 -159.8(18) . . . . ?
C17 N1 C5 C4 -121.5(4) . . . . ?
C17 N1 C5 C33 60.7(4) . . . . ?
C17 N1 C6 C7 -2.7(5) . . . . ?
C17 C18 C19 C20 178.3(3) . . . . ?
C17 C18 C23 C7 -0.6(4) . . . . ?
C17 C18 C23 C22 -179.1(3) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C19 C18 C23 C7 177.6(3) . . . . ?
C19 C18 C23 C22 -0.9(4) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C21 C22 C23 C7 -177.4(3) . . . . ?
C21 C22 C23 C18 1.0(5) . . . . ?
C23 C7 C8 C9 -76.7(4) . . . . ?
C23 C18 C19 C20 0.1(5) . . . . ?
C24 N2 C10 C9 2.8(5) . . . . ?
C24 N2 C11 C12 -52.6(4) . . . . ?
C24 N2 C11 C32 128.0(3) . . . . ?
C24 C25 C26 C27 -177.0(3) . . . . ?
C24 C25 C30 C9 -1.8(4) . . . . ?
C24 C25 C30 C29 177.8(3) . . . . ?
C25 C26 C27 C28 -1.9(5) . . . . ?
C26 C25 C30 C9 178.7(3) . . . . ?
C26 C25 C30 C29 -1.7(5) . . . . ?
C26 C27 C28 C29 0.7(6) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C9 -179.9(3) . . . . ?
C28 C29 C30 C25 0.5(5) . . . . ?
C30 C9 C10 N2 1.6(5) . . . . ?
C30 C25 C26 C27 2.4(5) . . . . ?
C31 C14 C15 C16 -49(4) . . . . ?
C31 C14 C15A C16A -101.8(7) . . . . ?
C32 C11 C12 C13 -1.1(5) . . . . ?
C34 C2 C3 C4 -0.7(7) . . . . ?
C34 C2 C1A C35A 104.8(11) . . . . ?
C35 C1 C2 C3 -64.0(12) . . . . ?
C35 C1 C2 C34 119.9(10) . . . . ?
C1A C2 C3 C4 -178.3(8) . . . . ?
C1A C2 C34 C33 178.1(6) . . . . ?
C15A C14 C31 C32 177.3(4) . . . . ?

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