# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_KK01_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2032377'
loop_
_audit_author_name
_audit_author_address
'Krishna Kumar'
;IIT Delhi
India
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H35 N O5'
_chemical_formula_sum            'C38 H35 N O5'
_chemical_formula_weight         585.67

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5434(7)
_cell_length_b                   12.2090(8)
_cell_length_c                   12.9764(9)
_cell_angle_alpha                89.428(2)
_cell_angle_beta                 77.020(2)
_cell_angle_gamma                75.639(2)
_cell_volume                     1574.99(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    9392
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      24.60

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   0.983
_exptl_transmission_factor_max   0.987
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64865
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.724
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7910
_reflns_number_gt                4522
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.5115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7882
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.2020
_refine_ls_wR_factor_gt          0.1645
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.50994(15) 0.32617(11) 0.35195(11) 0.0570(4) Uani 1 1 d . . . . .
O2 O 0.34997(19) 0.13215(18) 0.60934(13) 0.0865(6) Uani 1 1 d . . . . .
O4 O 0.14980(18) 0.15245(18) 0.77531(14) 0.0850(6) Uani 1 1 d . . . . .
O1 O 0.75911(19) 0.36679(17) 0.12917(13) 0.0829(5) Uani 1 1 d . . . . .
N1 N 0.33949(18) 0.19560(16) 0.78029(13) 0.0599(5) Uani 1 1 d . . . . .
O5 O 0.2132(2) 0.1409(2) 0.92906(14) 0.0983(7) Uani 1 1 d . . . . .
C5 C 0.5186(2) 0.27651(17) 0.74793(15) 0.0517(5) Uani 1 1 d . . . . .
C21 C 0.5709(2) 0.16223(17) 0.45571(15) 0.0518(5) Uani 1 1 d . . . . .
H21A H 0.5445 0.0944 0.4811 0.062 Uiso 1 1 calc R U . . .
H21B H 0.6560 0.1390 0.4042 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4652(2) 0.23152(17) 0.40154(15) 0.0540(5) Uani 1 1 d . . . . .
H22 H 0.3832 0.2620 0.4563 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5098(2) 0.23163(17) 0.64607(15) 0.0531(5) Uani 1 1 d . . . . .
C16 C 0.7009(2) 0.28352(18) 0.52235(15) 0.0529(5) Uani 1 1 d . . . . .
C14 C 0.5900(2) 0.22650(16) 0.54740(14) 0.0493(4) Uani 1 1 d . . . . .
C1 C 0.4180(2) 0.25071(18) 0.82686(16) 0.0561(5) Uani 1 1 d . . . . .
C6 C 0.6060(2) 0.33200(19) 0.77758(17) 0.0626(5) Uani 1 1 d . . . . .
H6 H 0.6747 0.3495 0.7268 0.075 Uiso 1 1 calc R U . . .
C33 C 0.9511(3) 0.4374(2) 0.15043(19) 0.0692(6) Uani 1 1 d . . . . .
C30 C 0.5978(2) 0.30234(18) 0.25450(16) 0.0554(5) Uani 1 1 d . . . . .
C23 C 0.4315(2) 0.15886(18) 0.32418(17) 0.0571(5) Uani 1 1 d . . . . .
C8 C 0.3931(2) 0.1794(2) 0.66977(16) 0.0620(6) Uani 1 1 d . . . . .
C28 C 0.5047(2) 0.14864(18) 0.21907(16) 0.0586(5) Uani 1 1 d . . . . .
C9 C 0.2281(2) 0.1595(2) 0.83710(18) 0.0655(6) Uani 1 1 d . . . . .
C29 C 0.5997(2) 0.21781(18) 0.19039(16) 0.0595(5) Uani 1 1 d . . . . .
H29 H 0.6628 0.2027 0.1261 0.071 Uiso 1 1 calc R U . . .
C3 C 0.4891(3) 0.3353(2) 0.95949(18) 0.0733(7) Uani 1 1 d . . . . .
H3 H 0.4796 0.3563 1.0301 0.088 Uiso 1 1 calc R U . . .
C17 C 0.8305(2) 0.2222(2) 0.48080(19) 0.0719(6) Uani 1 1 d . . . . .
H17 H 0.8496 0.1438 0.4723 0.086 Uiso 1 1 calc R U . . .
C15 C 0.6759(3) 0.4001(2) 0.53222(19) 0.0702(6) Uani 1 1 d . . . . .
H15 H 0.5888 0.4434 0.5593 0.084 Uiso 1 1 calc R U . . .
C2 C 0.4018(3) 0.2789(2) 0.93292(17) 0.0686(6) Uani 1 1 d . . . . .
H2 H 0.3345 0.2605 0.9844 0.082 Uiso 1 1 calc R U . . .
C4 C 0.5898(3) 0.3610(2) 0.88354(19) 0.0711(6) Uani 1 1 d . . . . .
H4 H 0.6479 0.3985 0.9035 0.085 Uiso 1 1 calc R U . . .
C34 C 1.0460(3) 0.3363(2) 0.1464(2) 0.0829(8) Uani 1 1 d . . . . .
H34 H 1.0359 0.2724 0.1140 0.099 Uiso 1 1 calc R U . . .
C31 C 0.6810(3) 0.3852(2) 0.23382(18) 0.0674(6) Uani 1 1 d . . . . .
H31A H 0.6234 0.4616 0.2437 0.081 Uiso 1 1 calc R U . . .
H31B H 0.7393 0.3766 0.2831 0.081 Uiso 1 1 calc R U . . .
C24 C 0.3364(3) 0.0981(2) 0.3560(2) 0.0777(7) Uani 1 1 d . . . . .
H24 H 0.2874 0.1054 0.4258 0.093 Uiso 1 1 calc R U . . .
C27 C 0.4795(3) 0.0761(2) 0.1484(2) 0.0762(7) Uani 1 1 d . . . . .
H27 H 0.5272 0.0685 0.0781 0.091 Uiso 1 1 calc R U . . .
C13 C 0.0342(3) 0.1027(3) 0.8062(2) 0.0839(8) Uani 1 1 d . . . . .
C18 C 0.9328(3) 0.2768(3) 0.4515(2) 0.0975(10) Uani 1 1 d . . . . .
H18 H 1.0203 0.2346 0.4236 0.117 Uiso 1 1 calc R U . . .
C20 C 0.7796(4) 0.4523(3) 0.5021(2) 0.0944(10) Uani 1 1 d . . . . .
H20 H 0.7620 0.5307 0.5088 0.113 Uiso 1 1 calc R U . . .
C19 C 0.9073(4) 0.3898(4) 0.4627(3) 0.1041(11) Uani 1 1 d . . . . .
H19 H 0.9770 0.4253 0.4435 0.125 Uiso 1 1 calc R U . . .
C38 C 0.9706(4) 0.5294(2) 0.1993(3) 0.0975(10) Uani 1 1 d . . . . .
H38 H 0.9078 0.5989 0.2044 0.117 Uiso 1 1 calc R U . . .
C26 C 0.3849(4) 0.0158(2) 0.1813(3) 0.0907(9) Uani 1 1 d . . . . .
H26 H 0.3691 -0.0325 0.1333 0.109 Uiso 1 1 calc R U . . .
C35 C 1.1558(3) 0.3283(3) 0.1895(2) 0.0995(10) Uani 1 1 d . . . . .
H35 H 1.2181 0.2589 0.1871 0.119 Uiso 1 1 calc R U . . .
C32 C 0.8343(3) 0.4488(3) 0.0991(2) 0.0924(9) Uani 1 1 d . . . . .
H32A H 0.7745 0.5237 0.1171 0.111 Uiso 1 1 calc R U . . .
H32B H 0.8679 0.4423 0.0228 0.111 Uiso 1 1 calc R U . . .
C37 C 1.0830(5) 0.5197(4) 0.2410(3) 0.1187(13) Uani 1 1 d . . . . .
H37 H 1.0954 0.5827 0.2732 0.142 Uiso 1 1 calc R U . . .
C25 C 0.3140(3) 0.0262(3) 0.2838(3) 0.0923(9) Uani 1 1 d . . . . .
H25 H 0.2503 -0.0151 0.3055 0.111 Uiso 1 1 calc R U . . .
C36 C 1.1736(4) 0.4203(4) 0.2351(3) 0.1109(12) Uani 1 1 d . . . . .
H36 H 1.2491 0.4146 0.2626 0.133 Uiso 1 1 calc R U . . .
C12 C -0.0695(3) 0.1752(3) 0.8945(3) 0.1190(13) Uani 1 1 d . . . . .
H12A H -0.0363 0.1686 0.9579 0.178 Uiso 1 1 calc R U . . .
H12B H -0.1510 0.1505 0.9064 0.178 Uiso 1 1 calc R U . . .
H12C H -0.0873 0.2528 0.8753 0.178 Uiso 1 1 calc R U . . .
C11 C -0.0166(4) 0.1152(5) 0.7061(4) 0.1533(18) Uani 1 1 d . . . . .
H11A H -0.0204 0.1903 0.6820 0.230 Uiso 1 1 calc R U . . .
H11B H -0.1049 0.1023 0.7198 0.230 Uiso 1 1 calc R U . . .
H11C H 0.0431 0.0610 0.6526 0.230 Uiso 1 1 calc R U . . .
C10 C 0.0802(4) -0.0162(3) 0.8334(4) 0.1416(17) Uani 1 1 d . . . . .
H10A H 0.1517 -0.0561 0.7768 0.212 Uiso 1 1 calc R U . . .
H10B H 0.0067 -0.0514 0.8438 0.212 Uiso 1 1 calc R U . . .
H10C H 0.1121 -0.0182 0.8973 0.212 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C30 1.375(2) . ?
O3 C22 1.446(2) . ?
O2 C8 1.206(3) . ?
O4 C9 1.291(3) . ?
O4 C13 1.469(3) . ?
O1 C31 1.409(3) . ?
O1 C32 1.425(3) . ?
N1 C9 1.406(3) . ?
N1 C8 1.415(3) . ?
N1 C1 1.419(3) . ?
O5 C9 1.195(3) . ?
C5 C6 1.389(3) . ?
C5 C1 1.395(3) . ?
C5 C7 1.467(3) . ?
C21 C14 1.509(3) . ?
C21 C22 1.525(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.502(3) . ?
C22 H22 0.9800 . ?
C7 C14 1.359(3) . ?
C7 C8 1.493(3) . ?
C16 C17 1.374(3) . ?
C16 C15 1.383(3) . ?
C16 C14 1.479(3) . ?
C1 C2 1.385(3) . ?
C6 C4 1.385(3) . ?
C6 H6 0.9300 . ?
C33 C34 1.375(4) . ?
C33 C38 1.376(4) . ?
C33 C32 1.505(4) . ?
C30 C29 1.326(3) . ?
C30 C31 1.481(3) . ?
C23 C24 1.379(3) . ?
C23 C28 1.398(3) . ?
C28 C27 1.393(3) . ?
C28 C29 1.449(3) . ?
C29 H29 0.9300 . ?
C3 C4 1.373(4) . ?
C3 C2 1.378(4) . ?
C3 H3 0.9300 . ?
C17 C18 1.386(4) . ?
C17 H17 0.9300 . ?
C15 C20 1.380(4) . ?
C15 H15 0.9300 . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?
C34 C35 1.377(4) . ?
C34 H34 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C24 C25 1.387(4) . ?
C24 H24 0.9300 . ?
C27 C26 1.374(4) . ?
C27 H27 0.9300 . ?
C13 C10 1.478(4) . ?
C13 C11 1.506(5) . ?
C13 C12 1.507(4) . ?
C18 C19 1.341(5) . ?
C18 H18 0.9300 . ?
C20 C19 1.358(5) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C38 C37 1.389(5) . ?
C38 H38 0.9300 . ?
C26 C25 1.362(4) . ?
C26 H26 0.9300 . ?
C35 C36 1.347(5) . ?
C35 H35 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C37 C36 1.336(6) . ?
C37 H37 0.9300 . ?
C25 H25 0.9300 . ?
C36 H36 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
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
C30 O3 C22 115.81(15) . . ?
C9 O4 C13 123.2(2) . . ?
C31 O1 C32 113.2(2) . . ?
C9 N1 C8 125.73(19) . . ?
C9 N1 C1 124.48(18) . . ?
C8 N1 C1 109.75(17) . . ?
C6 C5 C1 118.38(19) . . ?
C6 C5 C7 133.38(19) . . ?
C1 C5 C7 108.19(18) . . ?
C14 C21 C22 112.95(16) . . ?
C14 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C14 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
O3 C22 C23 112.00(16) . . ?
O3 C22 C21 110.06(16) . . ?
C23 C22 C21 111.19(17) . . ?
O3 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C21 C22 H22 107.8 . . ?
C14 C7 C5 131.37(19) . . ?
C14 C7 C8 122.45(18) . . ?
C5 C7 C8 106.04(16) . . ?
C17 C16 C15 118.3(2) . . ?
C17 C16 C14 120.4(2) . . ?
C15 C16 C14 121.1(2) . . ?
C7 C14 C16 122.60(17) . . ?
C7 C14 C21 121.89(18) . . ?
C16 C14 C21 115.51(16) . . ?
C2 C1 C5 122.5(2) . . ?
C2 C1 N1 128.0(2) . . ?
C5 C1 N1 109.54(17) . . ?
C4 C6 C5 119.4(2) . . ?
C4 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C34 C33 C38 117.3(3) . . ?
C34 C33 C32 121.6(3) . . ?
C38 C33 C32 121.1(3) . . ?
C29 C30 O3 122.1(2) . . ?
C29 C30 C31 127.5(2) . . ?
O3 C30 C31 110.40(18) . . ?
C24 C23 C28 120.1(2) . . ?
C24 C23 C22 121.5(2) . . ?
C28 C23 C22 118.27(19) . . ?
O2 C8 N1 125.0(2) . . ?
O2 C8 C7 128.58(19) . . ?
N1 C8 C7 106.40(17) . . ?
C27 C28 C23 118.6(2) . . ?
C27 C28 C29 124.3(2) . . ?
C23 C28 C29 117.14(18) . . ?
O5 C9 O4 128.0(2) . . ?
O5 C9 N1 122.4(2) . . ?
O4 C9 N1 109.62(19) . . ?
C30 C29 C28 120.9(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C20 C15 C16 120.3(3) . . ?
C20 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C3 C4 C6 121.0(2) . . ?
C3 C4 H4 119.5 . . ?
C6 C4 H4 119.5 . . ?
C33 C34 C35 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
O1 C31 C30 109.19(19) . . ?
O1 C31 H31A 109.8 . . ?
C30 C31 H31A 109.8 . . ?
O1 C31 H31B 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
O4 C13 C10 109.8(3) . . ?
O4 C13 C11 100.2(2) . . ?
C10 C13 C11 113.7(3) . . ?
O4 C13 C12 109.4(2) . . ?
C10 C13 C12 113.5(3) . . ?
C11 C13 C12 109.4(3) . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C19 C20 C15 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C33 C38 C37 120.7(3) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
O1 C32 C33 114.1(2) . . ?
O1 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
O1 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C10 H10A 109.5 . . ?
C13 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C13 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_kk863_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2032378'
loop_
_audit_author_name
_audit_author_address
'Krishna Kumar'
;IIT Delhi
India
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H33 N O4'
_chemical_formula_sum            'C37 H33 N O4'
_chemical_formula_weight         555.64

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   15.1432(6)
_cell_length_b                   12.4911(5)
_cell_length_c                   16.2178(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.2380(10)
_cell_angle_gamma                90
_cell_volume                     2973.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    9733
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      22.85

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   0.983
_exptl_transmission_factor_max   0.987
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77907
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.082
_diffrn_reflns_theta_max         28.357
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7443
_reflns_number_gt                3499
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7294
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1820
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.64041(9) 0.72933(12) 0.48352(9) 0.0501(4) Uani 1 1 d . . . . .
O2 O 0.68633(10) 0.21693(12) 0.49040(10) 0.0560(4) Uani 1 1 d . . . . .
O003 O 0.72289(11) 0.40492(13) 0.55692(12) 0.0747(6) Uani 1 1 d . . . . .
N1 N 0.75611(11) 0.34403(14) 0.43238(11) 0.0480(4) Uani 1 1 d . . . . .
O3 O 0.76074(13) 0.16994(14) 0.39266(13) 0.0856(6) Uani 1 1 d . . . . .
C24 C 0.79892(13) 0.51927(17) 0.47439(13) 0.0439(5) Uani 1 1 d . . . . .
C37 C 0.80308(12) 0.61283(17) 0.51619(13) 0.0425(5) Uani 1 1 d . . . . .
C16 C 0.75578(14) 0.63224(17) 0.58726(14) 0.0481(5) Uani 1 1 d . . . . .
H16 H 0.7161 0.5707 0.5890 0.058 Uiso 1 1 calc R U . . .
C8 C 0.56541(13) 0.66276(17) 0.46895(14) 0.0464(5) Uani 1 1 d . . . . .
C26 C 0.83292(13) 0.49052(17) 0.39972(13) 0.0471(5) Uani 1 1 d . . . . .
C18 C 0.85912(14) 0.70284(17) 0.49479(14) 0.0467(5) Uani 1 1 d . . . . .
C25 C 0.75362(13) 0.42105(17) 0.49623(14) 0.0475(5) Uani 1 1 d . . . . .
C32 C 0.73503(14) 0.23443(18) 0.43545(15) 0.0515(5) Uani 1 1 d . . . . .
C4 C 0.55369(14) 0.69043(18) 0.61331(14) 0.0506(5) Uani 1 1 d . . . . .
C7 C 0.69533(14) 0.73247(17) 0.57014(14) 0.0487(5) Uani 1 1 d . . . . .
H7 H 0.7353 0.7951 0.5758 0.058 Uiso 1 1 calc R U . . .
C10 C 0.53537(14) 0.62804(17) 0.37982(14) 0.0484(5) Uani 1 1 d . . . . .
C27 C 0.80485(14) 0.38700(18) 0.37477(14) 0.0488(5) Uani 1 1 d . . . . .
C33 C 0.67231(15) 0.10652(18) 0.51888(15) 0.0541(6) Uani 1 1 d . . . . .
C9 C 0.52455(13) 0.63995(17) 0.53117(13) 0.0486(5) Uani 1 1 d . . . . .
H9 H 0.4768 0.5910 0.5213 0.058 Uiso 1 1 calc R U . . .
C5 C 0.63691(15) 0.74491(17) 0.63221(14) 0.0523(6) Uani 1 1 d . . . . .
C11 C 0.59583(16) 0.6231(2) 0.32719(15) 0.0620(6) Uani 1 1 d . . . . .
H11 H 0.6567 0.6415 0.3488 0.074 Uiso 1 1 calc R U . . .
C15 C 0.44541(15) 0.5995(2) 0.34514(15) 0.0596(6) Uani 1 1 d . . . . .
H15 H 0.4035 0.6029 0.3785 0.072 Uiso 1 1 calc R U . . .
C3 C 0.50092(15) 0.6909(2) 0.67281(14) 0.0600(6) Uani 1 1 d . . . . .
H3 H 0.4459 0.6540 0.6610 0.072 Uiso 1 1 calc R U . . .
C23 C 0.95203(14) 0.7038(2) 0.53133(15) 0.0628(6) Uani 1 1 d . . . . .
H23 H 0.9783 0.6498 0.5689 0.075 Uiso 1 1 calc R U . . .
C28 C 0.82213(17) 0.3399(2) 0.30362(15) 0.0678(7) Uani 1 1 d . . . . .
H28 H 0.8006 0.2717 0.2865 0.081 Uiso 1 1 calc R U . . .
C19 C 0.82250(17) 0.7843(2) 0.43972(17) 0.0666(7) Uani 1 1 d . . . . .
H19 H 0.7601 0.7860 0.4156 0.080 Uiso 1 1 calc R U . . .
C31 C 0.88341(16) 0.5464(2) 0.35285(15) 0.0648(7) Uani 1 1 d . . . . .
H31 H 0.9037 0.6154 0.3686 0.078 Uiso 1 1 calc R U . . .
C6 C 0.66361(17) 0.8010(2) 0.70788(17) 0.0726(7) Uani 1 1 d . . . . .
H6 H 0.7182 0.8388 0.7201 0.087 Uiso 1 1 calc R U . . .
C21 C 0.9689(2) 0.8628(2) 0.4561(2) 0.0818(9) Uani 1 1 d . . . . .
H21 H 1.0060 0.9158 0.4424 0.098 Uiso 1 1 calc R U . . .
C12 C 0.5661(2) 0.5914(2) 0.24350(17) 0.0758(8) Uani 1 1 d . . . . .
H12 H 0.6069 0.5881 0.2091 0.091 Uiso 1 1 calc R U . . .
C2 C 0.52915(19) 0.7450(2) 0.74865(18) 0.0736(8) Uani 1 1 d . . . . .
H2 H 0.4939 0.7434 0.7882 0.088 Uiso 1 1 calc R U . . .
C14 C 0.41747(17) 0.5661(2) 0.26201(17) 0.0716(7) Uani 1 1 d . . . . .
H14 H 0.3575 0.5443 0.2405 0.086 Uiso 1 1 calc R U . . .
C13 C 0.47633(19) 0.5646(2) 0.21076(17) 0.0785(8) Uani 1 1 d . . . . .
H13 H 0.4559 0.5455 0.1538 0.094 Uiso 1 1 calc R U . . .
C1 C 0.6092(2) 0.8011(2) 0.76575(17) 0.0824(8) Uani 1 1 d . . . . .
H1 H 0.6273 0.8395 0.8162 0.099 Uiso 1 1 calc R U . . .
C22 C 1.00538(18) 0.7843(3) 0.51212(18) 0.0787(8) Uani 1 1 d . . . . .
H22 H 1.0674 0.7852 0.5379 0.094 Uiso 1 1 calc R U . . .
C17 C 0.82555(17) 0.6383(2) 0.67348(15) 0.0738(8) Uani 1 1 d . . . . .
H17A H 0.8624 0.5747 0.6818 0.111 Uiso 1 1 calc R U . . .
H17B H 0.7942 0.6440 0.7181 0.111 Uiso 1 1 calc R U . . .
H17C H 0.8638 0.6999 0.6746 0.111 Uiso 1 1 calc R U . . .
C30 C 0.9031(2) 0.4984(2) 0.28268(17) 0.0799(8) Uani 1 1 d . . . . .
H30 H 0.9375 0.5350 0.2515 0.096 Uiso 1 1 calc R U . . .
C20 C 0.87759(19) 0.8636(2) 0.4200(2) 0.0798(8) Uani 1 1 d . . . . .
H20 H 0.8523 0.9175 0.3820 0.096 Uiso 1 1 calc R U . . .
C29 C 0.8723(2) 0.3971(2) 0.25868(17) 0.0814(9) Uani 1 1 d . . . . .
H29 H 0.8857 0.3664 0.2109 0.098 Uiso 1 1 calc R U . . .
C34 C 0.61823(19) 0.0411(2) 0.44695(18) 0.0889(9) Uani 1 1 d . . . . .
H34A H 0.5640 0.0794 0.4194 0.133 Uiso 1 1 calc R U . . .
H34B H 0.6018 -0.0256 0.4684 0.133 Uiso 1 1 calc R U . . .
H34C H 0.6541 0.0275 0.4068 0.133 Uiso 1 1 calc R U . . .
C36 C 0.6185(2) 0.1274(2) 0.58476(19) 0.0967(10) Uani 1 1 d . . . . .
H36A H 0.6527 0.1739 0.6281 0.145 Uiso 1 1 calc R U . . .
H36B H 0.6072 0.0608 0.6099 0.145 Uiso 1 1 calc R U . . .
H36C H 0.5615 0.1607 0.5579 0.145 Uiso 1 1 calc R U . . .
C35 C 0.76327(18) 0.0595(2) 0.5600(2) 0.0988(11) Uani 1 1 d . . . . .
H35A H 0.7945 0.0415 0.5171 0.148 Uiso 1 1 calc R U . . .
H35B H 0.7551 -0.0039 0.5907 0.148 Uiso 1 1 calc R U . . .
H35C H 0.7986 0.1107 0.5985 0.148 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.380(2) . ?
O1 C7 1.446(2) . ?
O2 C32 1.307(2) . ?
O2 C33 1.486(2) . ?
O003 C25 1.205(2) . ?
N1 C32 1.409(3) . ?
N1 C25 1.421(3) . ?
N1 C27 1.430(2) . ?
O3 C32 1.189(2) . ?
C24 C37 1.345(3) . ?
C24 C26 1.472(3) . ?
C24 C25 1.490(3) . ?
C37 C18 1.500(3) . ?
C37 C16 1.519(3) . ?
C16 C17 1.533(3) . ?
C16 C7 1.535(3) . ?
C16 H16 0.9800 . ?
C8 C9 1.338(3) . ?
C8 C10 1.470(3) . ?
C26 C27 1.390(3) . ?
C26 C31 1.391(3) . ?
C18 C19 1.378(3) . ?
C18 C23 1.386(3) . ?
C4 C3 1.396(3) . ?
C4 C5 1.398(3) . ?
C4 C9 1.441(3) . ?
C7 C5 1.503(3) . ?
C7 H7 0.9800 . ?
C10 C15 1.387(3) . ?
C10 C11 1.398(3) . ?
C27 C28 1.376(3) . ?
C33 C34 1.493(3) . ?
C33 C35 1.495(3) . ?
C33 C36 1.518(3) . ?
C9 H9 0.9300 . ?
C5 C6 1.384(3) . ?
C11 C12 1.379(3) . ?
C11 H11 0.9300 . ?
C15 C14 1.375(3) . ?
C15 H15 0.9300 . ?
C3 C2 1.376(3) . ?
C3 H3 0.9300 . ?
C23 C22 1.373(3) . ?
C23 H23 0.9300 . ?
C28 C29 1.375(3) . ?
C28 H28 0.9300 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9300 . ?
C31 C30 1.382(3) . ?
C31 H31 0.9300 . ?
C6 C1 1.393(3) . ?
C6 H6 0.9300 . ?
C21 C22 1.359(4) . ?
C21 C20 1.362(4) . ?
C21 H21 0.9300 . ?
C12 C13 1.373(3) . ?
C12 H12 0.9300 . ?
C2 C1 1.368(4) . ?
C2 H2 0.9300 . ?
C14 C13 1.360(3) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C1 H1 0.9300 . ?
C22 H22 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C30 C29 1.372(4) . ?
C30 H30 0.9300 . ?
C20 H20 0.9300 . ?
C29 H29 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
C8 O1 C7 115.78(16) . . ?
C32 O2 C33 120.97(17) . . ?
C32 N1 C25 125.82(18) . . ?
C32 N1 C27 123.06(18) . . ?
C25 N1 C27 109.42(17) . . ?
C37 C24 C26 130.10(18) . . ?
C37 C24 C25 124.26(17) . . ?
C26 C24 C25 105.62(17) . . ?
C24 C37 C18 119.60(17) . . ?
C24 C37 C16 123.30(18) . . ?
C18 C37 C16 117.08(17) . . ?
C37 C16 C17 110.62(17) . . ?
C37 C16 C7 111.37(17) . . ?
C17 C16 C7 111.80(19) . . ?
C37 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C7 C16 H16 107.6 . . ?
C9 C8 O1 120.9(2) . . ?
C9 C8 C10 126.2(2) . . ?
O1 C8 C10 112.87(17) . . ?
C27 C26 C31 118.5(2) . . ?
C27 C26 C24 108.82(17) . . ?
C31 C26 C24 132.6(2) . . ?
C19 C18 C23 118.4(2) . . ?
C19 C18 C37 122.92(19) . . ?
C23 C18 C37 118.7(2) . . ?
O003 C25 N1 124.54(19) . . ?
O003 C25 C24 128.7(2) . . ?
N1 C25 C24 106.74(16) . . ?
O3 C32 O2 127.2(2) . . ?
O3 C32 N1 121.9(2) . . ?
O2 C32 N1 110.92(19) . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 C9 122.9(2) . . ?
C5 C4 C9 118.04(18) . . ?
O1 C7 C5 111.15(17) . . ?
O1 C7 C16 109.16(17) . . ?
C5 C7 C16 112.72(18) . . ?
O1 C7 H7 107.9 . . ?
C5 C7 H7 107.9 . . ?
C16 C7 H7 107.9 . . ?
C15 C10 C11 117.8(2) . . ?
C15 C10 C8 120.69(19) . . ?
C11 C10 C8 121.5(2) . . ?
C28 C27 C26 122.3(2) . . ?
C28 C27 N1 128.5(2) . . ?
C26 C27 N1 109.21(18) . . ?
O2 C33 C34 111.0(2) . . ?
O2 C33 C35 108.47(19) . . ?
C34 C33 C35 113.7(2) . . ?
O2 C33 C36 101.64(18) . . ?
C34 C33 C36 111.0(2) . . ?
C35 C33 C36 110.4(2) . . ?
C8 C9 C4 120.7(2) . . ?
C8 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 C7 123.7(2) . . ?
C4 C5 C7 116.75(19) . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C14 C15 C10 120.7(2) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C22 C23 C18 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C29 C28 C27 117.8(2) . . ?
C29 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C30 C31 C26 119.4(2) . . ?
C30 C31 H31 120.3 . . ?
C26 C31 H31 120.3 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C22 C21 C20 119.7(2) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C1 C2 C3 119.9(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C29 C30 C31 120.4(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C30 C29 C28 121.5(2) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_refine_diff_density_max         0.198
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.044



