# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_pt01581
_database_code_depnum_ccdc_archive 'CCDC 1916664'
loop_
_audit_author_name
_audit_author_address
'Pinku Tung'
;IISER MOHALI
India
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_audit_creation_date             2019-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 O2'
_chemical_formula_sum            'C26 H18 O2'
_chemical_formula_weight         362.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3826(15)
_cell_length_b                   12.595(2)
_cell_length_c                   17.554(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.527(16)
_cell_angle_gamma                90
_cell_volume                     1844.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    693
_cell_measurement_temperature    298.00(2)
_cell_measurement_theta_max      30.9830
_cell_measurement_theta_min      3.2100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_temperature      298.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 113.00   0.50   15.00    --   29.89  54.00 -60.00  364
  2  ω     -4.00  21.00   0.50   15.00    --   29.89  54.00 -90.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0760505000
_diffrn_orient_matrix_UB_12      0.0246035000
_diffrn_orient_matrix_UB_13      -0.0004936000
_diffrn_orient_matrix_UB_21      -0.0381594000
_diffrn_orient_matrix_UB_22      0.0497961000
_diffrn_orient_matrix_UB_23      -0.0075314000
_diffrn_orient_matrix_UB_31      0.0021268000
_diffrn_orient_matrix_UB_32      0.0096241000
_diffrn_orient_matrix_UB_33      0.0397997000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1597
_reflns_number_total             3233
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0822
_refine_ls_restrained_S_all      0.986
_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)+(0.1405P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2842
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C12(H12), C4(H4), C15(H15), C25(H25), C16(H16), C14(H14), C3(H3),
 C2(H2A), C13(H13), C18(H18), C19(H19), C22(H22), C24(H24), C20(H20), C23(H23)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 0.6781(3) 0.8673(2) 0.55907(17) 0.0671(9) Uani 1 1 d . . . . .
O2 O 0.4048(4) 0.6015(3) 0.61612(18) 0.0762(10) Uani 1 1 d . . . . .
H2 H 0.337546 0.585258 0.645034 0.114 Uiso 1 1 calc GR . . . .
C6 C 0.4253(5) 0.8407(3) 0.6028(2) 0.0494(10) Uani 1 1 d . . . . .
C5 C 0.3505(5) 0.8230(3) 0.6703(2) 0.0534(10) Uani 1 1 d . . . . .
C10 C 0.5275(5) 0.6802(3) 0.7349(2) 0.0537(10) Uani 1 1 d . . . . .
C7 C 0.5921(5) 0.8071(3) 0.5908(2) 0.0525(10) Uani 1 1 d . . . . .
C11 C 0.4339(5) 0.7716(3) 0.7395(2) 0.0515(10) Uani 1 1 d . . . . .
C8 C 0.6469(5) 0.6970(3) 0.6117(2) 0.0532(10) Uani 1 1 d . . . . .
C9 C 0.5507(5) 0.6275(3) 0.6596(2) 0.0570(11) Uani 1 1 d . . . . .
H9 H 0.610730 0.561616 0.670515 0.068 Uiso 1 1 calc R . . . .
C1 C 0.3453(5) 0.8958(3) 0.5424(3) 0.0658(12) Uani 1 1 d . . . . .
H1 H 0.396971 0.910098 0.499005 0.079 Uiso 1 1 calc R . . . .
C12 C 0.4188(5) 0.8157(3) 0.8106(3) 0.0648(12) Uani 1 1 d . . . . .
H12 H 0.356411 0.876303 0.813819 0.078 Uiso 1 1 calc R . . . .
C4 C 0.1940(5) 0.8590(3) 0.6721(3) 0.0658(12) Uani 1 1 d . . . . .
H4 H 0.142061 0.847757 0.715933 0.079 Uiso 1 1 calc R . . . .
C26 C 0.9677(5) 0.5332(4) 0.6527(3) 0.0689(13) Uani 1 1 d . . . . .
C15 C 0.6031(5) 0.6377(4) 0.8020(3) 0.0676(12) Uani 1 1 d . . . . .
H15 H 0.666191 0.577258 0.799411 0.081 Uiso 1 1 calc R . . . .
C25 C 1.0188(5) 0.6104(4) 0.7126(3) 0.0729(13) Uani 1 1 d . . . . .
H25 H 0.970055 0.676658 0.713150 0.088 Uiso 1 1 calc R . . . .
C21 C 1.0485(5) 0.4319(4) 0.6580(3) 0.0740(14) Uani 1 1 d . . . . .
C16 C 0.7810(5) 0.6643(3) 0.5864(3) 0.0684(13) Uani 1 1 d . . . . .
H16 H 0.838937 0.714107 0.561290 0.082 Uiso 1 1 calc R . . . .
C17 C 0.8494(5) 0.5549(4) 0.5940(3) 0.0722(13) Uani 1 1 d . . . . .
C14 C 0.5867(6) 0.6831(4) 0.8720(3) 0.0771(14) Uani 1 1 d . . . . .
H14 H 0.638736 0.653411 0.916111 0.093 Uiso 1 1 calc R . . . .
C3 C 0.1147(6) 0.9104(4) 0.6111(3) 0.0793(14) Uani 1 1 d . . . . .
H3 H 0.009470 0.932632 0.613603 0.095 Uiso 1 1 calc R . . . .
C2 C 0.1897(5) 0.9295(4) 0.5461(3) 0.0795(14) Uani 1 1 d . . . . .
H2A H 0.135725 0.964964 0.504851 0.095 Uiso 1 1 calc R . . . .
C13 C 0.4934(6) 0.7724(4) 0.8769(3) 0.0802(14) Uani 1 1 d . . . . .
H13 H 0.480931 0.803043 0.924175 0.096 Uiso 1 1 calc R . . . .
C18 C 0.8086(6) 0.4762(4) 0.5433(3) 0.0792(14) Uani 1 1 d . . . . .
H18 H 0.728918 0.491328 0.504158 0.095 Uiso 1 1 calc R . . . .
C19 C 0.8745(7) 0.3753(4) 0.5443(4) 0.0858(16) Uani 1 1 d . . . . .
H19 H 0.838540 0.324475 0.508201 0.103 Uiso 1 1 calc R . . . .
C22 C 1.1702(7) 0.4162(5) 0.7168(4) 0.0964(19) Uani 1 1 d . . . . .
H22 H 1.224172 0.351543 0.719219 0.116 Uiso 1 1 calc R . . . .
C24 C 1.1379(7) 0.5843(5) 0.7670(4) 0.0951(17) Uani 1 1 d . . . . .
H24 H 1.170282 0.633787 0.804696 0.114 Uiso 1 1 calc R . . . .
C20 C 0.9973(8) 0.3529(5) 0.6017(5) 0.108(2) Uani 1 1 d . . . . .
H20 H 1.046119 0.286535 0.603456 0.130 Uiso 1 1 calc R . . . .
C23 C 1.2119(8) 0.4874(6) 0.7684(4) 0.112(2) Uani 1 1 d . . . . .
H23 H 1.293167 0.472417 0.806801 0.134 Uiso 1 1 calc R . . . .


_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 C7 1.218(4) . ?
O2 C9 1.416(5) . ?
C6 C5 1.410(5) . ?
C6 C7 1.496(5) . ?
C6 C1 1.384(6) . ?
C5 C11 1.491(5) . ?
C5 C4 1.391(5) . ?
C10 C11 1.400(5) . ?
C10 C9 1.508(5) . ?
C10 C15 1.390(6) . ?
C7 C8 1.495(5) . ?
C11 C12 1.383(6) . ?
C8 C9 1.501(5) . ?
C8 C16 1.314(6) . ?
C1 C2 1.380(6) . ?
C12 C13 1.379(6) . ?
C4 C3 1.369(6) . ?
C26 C25 1.465(7) . ?
C26 C21 1.443(6) . ?
C26 C17 1.387(6) . ?
C15 C14 1.374(6) . ?
C25 C24 1.354(7) . ?
C21 C22 1.395(7) . ?
C21 C20 1.438(8) . ?
C16 C17 1.493(6) . ?
C17 C18 1.353(6) . ?
C14 C13 1.378(7) . ?
C3 C2 1.376(7) . ?
C18 C19 1.386(7) . ?
C19 C20 1.398(8) . ?
C22 C23 1.299(9) . ?
C24 C23 1.368(8) . ?

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 C6 C7 124.8(4) . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 C7 115.1(4) . . ?
C6 C5 C11 122.8(4) . . ?
C4 C5 C6 117.7(4) . . ?
C4 C5 C11 119.4(4) . . ?
C11 C10 C9 122.2(4) . . ?
C15 C10 C11 118.7(4) . . ?
C15 C10 C9 119.1(4) . . ?
O1 C7 C6 119.4(3) . . ?
O1 C7 C8 120.6(3) . . ?
C8 C7 C6 119.8(3) . . ?
C10 C11 C5 122.1(3) . . ?
C12 C11 C5 119.0(4) . . ?
C12 C11 C10 118.9(4) . . ?
C7 C8 C9 120.6(3) . . ?
C16 C8 C7 117.4(4) . . ?
C16 C8 C9 122.0(4) . . ?
O2 C9 C10 113.4(3) . . ?
O2 C9 C8 108.4(3) . . ?
C8 C9 C10 110.9(3) . . ?
C2 C1 C6 120.6(4) . . ?
C13 C12 C11 122.0(4) . . ?
C3 C4 C5 121.6(4) . . ?
C21 C26 C25 115.9(4) . . ?
C17 C26 C25 122.8(4) . . ?
C17 C26 C21 121.3(5) . . ?
C14 C15 C10 121.4(4) . . ?
C24 C25 C26 119.4(5) . . ?
C22 C21 C26 118.6(5) . . ?
C22 C21 C20 124.0(5) . . ?
C20 C21 C26 117.4(5) . . ?
C8 C16 C17 126.3(4) . . ?
C26 C17 C16 119.2(5) . . ?
C18 C17 C26 117.5(5) . . ?
C18 C17 C16 123.1(5) . . ?
C15 C14 C13 120.2(4) . . ?
C4 C3 C2 120.4(4) . . ?
C3 C2 C1 119.6(4) . . ?
C14 C13 C12 118.9(5) . . ?
C17 C18 C19 126.0(5) . . ?
C18 C19 C20 117.4(5) . . ?
C23 C22 C21 123.2(6) . . ?
C25 C24 C23 122.1(6) . . ?
C19 C20 C21 120.4(5) . . ?
C22 C23 C24 120.8(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.126
_oxdiff_exptl_absorpt_empirical_full_min 0.951
####################################################################### 
# 
# 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_am0605
_database_code_depnum_ccdc_archive 'CCDC 2080392'
loop_
_audit_author_name
_audit_author_address
'Atanu Mondal'
;IISER Mohali
India
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_audit_creation_date             2021-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 O2'
_chemical_formula_sum            'C29 H26 O2'
_chemical_formula_weight         406.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29O2H25
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.1696(5)
_cell_length_b                   10.6774(7)
_cell_length_c                   12.2477(7)
_cell_angle_alpha                87.619(5)
_cell_angle_beta                 87.821(4)
_cell_angle_gamma                72.126(5)
_cell_volume                     1139.88(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4735
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      29.0860
_cell_measurement_theta_min      2.9730
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25197
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.765
_diffrn_reflns_theta_min         2.566
_diffrn_ambient_temperature      298.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30    7.00    --   29.89  54.00-180.00  624
  2  ω    -69.00 118.20   0.30    7.00    --   29.89  54.00   0.00  624
  3  ω    -69.00 118.20   0.30    7.00    --   29.89  54.00   0.00  624
  4  ω    -69.00 118.20   0.30    7.00    --   29.89  54.00 -60.00  624
  5  ω    -69.00  62.10   0.30    7.00    --   29.89  54.00  90.00  437
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0646270000
_diffrn_orient_matrix_UB_12      -0.0226469000
_diffrn_orient_matrix_UB_13      0.0337721000
_diffrn_orient_matrix_UB_21      -0.0254268000
_diffrn_orient_matrix_UB_22      -0.0535607000
_diffrn_orient_matrix_UB_23      0.0191774000
_diffrn_orient_matrix_UB_31      0.0422777000
_diffrn_orient_matrix_UB_32      -0.0386664000
_diffrn_orient_matrix_UB_33      -0.0430553000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4487
_reflns_number_total             7910
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         7910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0799
_refine_ls_restrained_S_all      1.040
_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)+(0.1574P)²+0.0512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2234
_refine_ls_wR_factor_ref         0.2854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C25(H25), C21(H21), C18(H18), C26(H26), C28(H28), C9(H9), C27(H27),
 C24(H24), C22(H22), C5(H5), C8(H8), C23(H23), C6(H6)
2.d Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C29(H29a,H29b,H29c), C10(H10a,H10b,H10c)
;
_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 0.93773(15) 0.43348(12) 0.65731(10) 0.0609(3) Uani 1 1 d . . . . .
O2 O 0.45510(14) 0.63880(14) 0.83037(11) 0.0627(3) Uani 1 1 d . . . . .
C14 C 0.87888(16) 0.73238(14) 0.78668(11) 0.0417(3) Uani 1 1 d . . . . .
C13 C 0.82569(17) 0.68987(14) 0.89489(11) 0.0431(3) Uani 1 1 d . . . . .
C20 C 0.92645(17) 0.84921(15) 0.77698(12) 0.0463(3) Uani 1 1 d . . . . .
C12 C 0.69358(18) 0.65036(15) 0.90462(11) 0.0465(3) Uani 1 1 d . . . . .
C15 C 0.89373(17) 0.65504(15) 0.69615(11) 0.0451(3) Uani 1 1 d . . . . .
C16 C 0.84778(18) 0.53151(15) 0.69672(11) 0.0454(3) Uani 1 1 d . . . . .
C11 C 0.60425(17) 0.64752(16) 0.80377(12) 0.0468(3) Uani 1 1 d . . . . .
H11 H 0.5945 0.7280 0.7594 0.056 Uiso 1 1 calc R . . . .
C1 C 0.68839(18) 0.52739(15) 0.73516(12) 0.0481(4) Uani 1 1 d . . . . .
C17 C 0.9663(2) 0.68454(18) 0.59805(12) 0.0532(4) Uani 1 1 d . . . . .
H17 H 0.9785 0.6302 0.5388 0.064 Uiso 1 1 calc R . . . .
C25 C 0.9131(2) 0.68250(16) 0.98737(12) 0.0504(4) Uani 1 1 d . . . . .
H25 H 1.0019 0.7073 0.9814 0.060 Uiso 1 1 calc R . . . .
C19 C 0.99779(19) 0.87727(16) 0.67753(14) 0.0526(4) Uani 1 1 d . . . . .
C21 C 0.9004(2) 0.94110(17) 0.86119(14) 0.0564(4) Uani 1 1 d . . . . .
H21 H 0.8516 0.9261 0.9262 0.068 Uiso 1 1 calc R . . . .
C18 C 1.0178(2) 0.79045(19) 0.58965(14) 0.0578(4) Uani 1 1 d . . . . .
H18 H 1.0672 0.8067 0.5253 0.069 Uiso 1 1 calc R . . . .
C26 C 0.8694(2) 0.63878(18) 1.08781(13) 0.0600(4) Uani 1 1 d . . . . .
H26 H 0.9284 0.6351 1.1487 0.072 Uiso 1 1 calc R . . . .
C4 C 0.5727(2) 0.63776(18) 0.54854(13) 0.0563(4) Uani 1 1 d . . . . .
C28 C 0.6513(2) 0.60667(19) 1.00659(13) 0.0589(4) Uani 1 1 d . . . . .
H28 H 0.5631 0.5811 1.0136 0.071 Uiso 1 1 calc R . . . .
C9 C 0.6765(2) 0.6341(2) 0.46238(14) 0.0627(5) Uani 1 1 d . . . . .
H9 H 0.7649 0.5625 0.4572 0.075 Uiso 1 1 calc R . . . .
C3 C 0.5973(2) 0.52379(19) 0.63071(14) 0.0602(4) Uani 1 1 d . . . . .
H3A H 0.6504 0.4436 0.5932 0.072 Uiso 1 1 calc R . . . .
H3B H 0.4975 0.5176 0.6542 0.072 Uiso 1 1 calc R . . . .
C27 C 0.7391(3) 0.6009(2) 1.09744(14) 0.0660(5) Uani 1 1 d . . . . .
H27 H 0.7098 0.5714 1.1648 0.079 Uiso 1 1 calc R . . . .
C2 C 0.7042(2) 0.39772(17) 0.80021(15) 0.0626(5) Uani 1 1 d . . . . .
H2A H 0.7562 0.3247 0.7555 0.094 Uiso 1 1 calc GR . . . .
H2B H 0.6042 0.3926 0.8213 0.094 Uiso 1 1 calc GR . . . .
H2C H 0.7621 0.3949 0.8644 0.094 Uiso 1 1 calc GR . . . .
C24 C 1.0461(2) 0.9915(2) 0.66873(17) 0.0676(5) Uani 1 1 d . . . . .
H24 H 1.0957 1.0087 0.6049 0.081 Uiso 1 1 calc R . . . .
C22 C 0.9459(3) 1.05183(19) 0.84831(18) 0.0710(5) Uani 1 1 d . . . . .
H22 H 0.9267 1.1114 0.9043 0.085 Uiso 1 1 calc R . . . .
C5 C 0.4433(2) 0.7450(2) 0.55266(16) 0.0719(5) Uani 1 1 d . . . . .
H5 H 0.3715 0.7503 0.6094 0.086 Uiso 1 1 calc R . . . .
C8 C 0.6510(3) 0.7351(2) 0.38399(15) 0.0719(5) Uani 1 1 d . . . . .
H8 H 0.7229 0.7302 0.3274 0.086 Uiso 1 1 calc R . . . .
C23 C 1.0209(3) 1.0763(2) 0.7523(2) 0.0764(6) Uani 1 1 d . . . . .
H23 H 1.0536 1.1505 0.7454 0.092 Uiso 1 1 calc R . . . .
C7 C 0.5213(3) 0.8427(2) 0.38803(18) 0.0770(6) Uani 1 1 d . . . . .
C29 C 0.3506(2) 0.7585(3) 0.8663(2) 0.0827(6) Uani 1 1 d . . . . .
H29A H 0.3404 0.8255 0.8098 0.124 Uiso 1 1 calc GR . . . .
H29B H 0.3882 0.7848 0.9308 0.124 Uiso 1 1 calc GR . . . .
H29C H 0.2526 0.7463 0.8825 0.124 Uiso 1 1 calc GR . . . .
C6 C 0.4180(3) 0.8450(3) 0.4739(2) 0.0880(7) Uani 1 1 d . . . . .
H6 H 0.3290 0.9160 0.4787 0.106 Uiso 1 1 calc R . . . .
C10 C 0.4917(5) 0.9515(3) 0.3011(3) 0.1220(12) Uani 1 1 d . . . . .
H10A H 0.5875 0.9551 0.2690 0.183 Uiso 1 1 calc GR . . . .
H10B H 0.4391 1.0341 0.3335 0.183 Uiso 1 1 calc GR . . . .
H10C H 0.4298 0.9344 0.2456 0.183 Uiso 1 1 calc GR . . . .


_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 C16 1.2209(19) . ?
O2 C11 1.4237(18) . ?
O2 C29 1.417(3) . ?
C14 C13 1.4957(19) . ?
C14 C20 1.442(2) . ?
C14 C15 1.388(2) . ?
C13 C12 1.399(2) . ?
C13 C25 1.398(2) . ?
C20 C19 1.425(2) . ?
C20 C21 1.416(2) . ?
C12 C11 1.514(2) . ?
C12 C28 1.398(2) . ?
C15 C16 1.503(2) . ?
C15 C17 1.422(2) . ?
C16 C1 1.531(2) . ?
C11 H11 0.9800 . ?
C11 C1 1.542(2) . ?
C1 C3 1.562(2) . ?
C1 C2 1.538(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.352(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(2) . ?
C19 C18 1.419(3) . ?
C19 C24 1.418(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(3) . ?
C18 H18 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.374(3) . ?
C4 C9 1.388(2) . ?
C4 C3 1.514(3) . ?
C4 C5 1.374(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.386(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.384(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C27 H27 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C23 1.360(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.378(3) . ?
C23 H23 0.9300 . ?
C7 C6 1.384(3) . ?
C7 C10 1.510(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C6 H6 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
C29 O2 C11 113.54(14) . . ?
C20 C14 C13 120.33(12) . . ?
C15 C14 C13 120.51(13) . . ?
C15 C14 C20 119.00(13) . . ?
C12 C13 C14 121.17(12) . . ?
C25 C13 C14 119.81(13) . . ?
C25 C13 C12 118.93(13) . . ?
C19 C20 C14 119.34(14) . . ?
C21 C20 C14 122.73(14) . . ?
C21 C20 C19 117.89(14) . . ?
C13 C12 C11 119.70(12) . . ?
C28 C12 C13 119.23(14) . . ?
C28 C12 C11 120.96(14) . . ?
C14 C15 C16 123.61(13) . . ?
C14 C15 C17 120.44(14) . . ?
C17 C15 C16 115.77(13) . . ?
O1 C16 C15 118.14(14) . . ?
O1 C16 C1 119.00(13) . . ?
C15 C16 C1 122.63(13) . . ?
O2 C11 C12 112.22(12) . . ?
O2 C11 H11 108.9 . . ?
O2 C11 C1 107.32(12) . . ?
C12 C11 H11 108.9 . . ?
C12 C11 C1 110.47(13) . . ?
C1 C11 H11 108.9 . . ?
C16 C1 C11 111.48(12) . . ?
C16 C1 C3 107.16(12) . . ?
C16 C1 C2 109.15(14) . . ?
C11 C1 C3 110.87(14) . . ?
C2 C1 C11 111.20(13) . . ?
C2 C1 C3 106.79(13) . . ?
C15 C17 H17 119.5 . . ?
C18 C17 C15 120.96(15) . . ?
C18 C17 H17 119.5 . . ?
C13 C25 H25 119.5 . . ?
C26 C25 C13 120.99(15) . . ?
C26 C25 H25 119.5 . . ?
C18 C19 C20 119.06(14) . . ?
C24 C19 C20 119.19(16) . . ?
C24 C19 C18 121.76(16) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.95(17) . . ?
C22 C21 H21 119.5 . . ?
C17 C18 C19 121.00(14) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.03(15) . . ?
C27 C26 H26 120.0 . . ?
C9 C4 C3 120.91(17) . . ?
C5 C4 C9 117.47(18) . . ?
C5 C4 C3 121.52(17) . . ?
C12 C28 H28 119.5 . . ?
C27 C28 C12 120.95(16) . . ?
C27 C28 H28 119.5 . . ?
C4 C9 H9 119.4 . . ?
C8 C9 C4 121.22(19) . . ?
C8 C9 H9 119.4 . . ?
C1 C3 H3A 107.9 . . ?
C1 C3 H3B 107.9 . . ?
C4 C3 C1 117.72(13) . . ?
C4 C3 H3A 107.9 . . ?
C4 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
C26 C27 C28 119.87(15) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.01(18) . . ?
C23 C24 H24 119.5 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.87(18) . . ?
C23 C22 H22 119.6 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.4(2) . . ?
C7 C8 H8 119.3 . . ?
C24 C23 C22 120.02(18) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C8 C7 C6 116.9(2) . . ?
C8 C7 C10 121.4(2) . . ?
C6 C7 C10 121.7(3) . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 C6 C7 122.0(2) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.352
_oxdiff_exptl_absorpt_empirical_full_min 0.796
