# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_I
_audit_block_doi                 10.5517/ccdc.csd.cc24lhfp
_database_code_depnum_ccdc_archive 'CCDC 1983982'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1107/S2056989020010300 2020
#Added by publCIF


_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_iucr_compatibility_tag          ACTA95
_publcif_datablock.id            {226ed30f-b9a9-40b4-ab7c-53c02c473c1f}


# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 N2 O3'
_chemical_formula_sum            'C34 H30 N2 O3'
_chemical_formula_weight         514.60

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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.56320(10)
_cell_length_b                   17.8067(3)
_cell_length_c                   16.1958(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.4630(10)
_cell_angle_gamma                90
_cell_volume                     2682.18(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    4055
_cell_measurement_theta_min      2.287
_cell_measurement_theta_max      26.248

_exptl_crystal_description       Block
_exptl_crystal_colour            'White Crystalline'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5646
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   PHOTON-100
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24289
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         26.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_total             5392
_reflns_number_gt                4055
_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       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  
'SHELXL-97 and PLATON (Spek, 2009)'

_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)+(0.0596P)²+0.9731P] 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     'SHELXL-2018/3 (Sheldrick 2015)'
_refine_ls_extinction_coef       0.0194(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5392
_refine_ls_number_parameters     378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.45237(18) 0.17258(9) 0.65454(10) 0.0364(4) Uani 1 1 d . . . . .
C2 C 0.5168(2) 0.13833(10) 0.58325(12) 0.0477(5) Uani 1 1 d . . . . .
C3 C 0.2724(2) 0.12530(12) 0.54118(13) 0.0565(5) Uani 1 1 d . . . . .
C4 C 0.1366(3) 0.10544(17) 0.49516(18) 0.0894(9) Uani 1 1 d . . . . .
H4 H 0.123236 0.082540 0.442290 0.107 Uiso 1 1 calc R U . . .
C5 C 0.0218(3) 0.1208(2) 0.5305(2) 0.0980(10) Uani 1 1 d . . . . .
H5 H -0.070714 0.108826 0.500469 0.118 Uiso 1 1 calc R U . . .
C6 C 0.0409(3) 0.15315(15) 0.6082(2) 0.0798(8) Uani 1 1 d . . . . .
H6 H -0.038468 0.162133 0.630833 0.096 Uiso 1 1 calc R U . . .
C7 C 0.1778(2) 0.17309(11) 0.65466(15) 0.0554(5) Uani 1 1 d . . . . .
H7 H 0.190464 0.195198 0.707921 0.066 Uiso 1 1 calc R U . . .
C8 C 0.29365(19) 0.15931(9) 0.61987(11) 0.0424(4) Uani 1 1 d . . . . .
C9 C 0.50773(17) 0.25580(9) 0.67049(10) 0.0348(4) Uani 1 1 d . . . . .
H9 H 0.571280 0.266517 0.632420 0.042 Uiso 1 1 calc R U . . .
C10 C 0.59873(17) 0.25789(9) 0.76322(10) 0.0345(4) Uani 1 1 d . . . . .
H10 H 0.536795 0.274815 0.799987 0.041 Uiso 1 1 calc R U . . .
C11 C 0.63487(18) 0.17513(9) 0.78235(11) 0.0371(4) Uani 1 1 d . . . . .
H11 H 0.713413 0.160449 0.756180 0.045 Uiso 1 1 calc R U . . .
C12 C 0.67097(19) 0.15110(10) 0.87454(11) 0.0414(4) Uani 1 1 d . . . . .
C13 C 0.7489(2) 0.19687(12) 0.93798(12) 0.0511(5) Uani 1 1 d . . . . .
H13 H 0.778261 0.244053 0.924086 0.061 Uiso 1 1 calc R U . . .
C14 C 0.7837(2) 0.17333(14) 1.02200(13) 0.0617(6) Uani 1 1 d . . . . .
H14 H 0.834362 0.204980 1.064177 0.074 Uiso 1 1 calc R U . . .
C15 C 0.7429(3) 0.10300(14) 1.04262(14) 0.0660(6) Uani 1 1 d . . . . .
H15 H 0.767621 0.086499 1.098612 0.079 Uiso 1 1 calc R U . . .
C16 C 0.6659(3) 0.05745(13) 0.98033(14) 0.0636(6) Uani 1 1 d . . . . .
H16 H 0.638671 0.010022 0.994858 0.076 Uiso 1 1 calc R U . . .
C17 C 0.6272(2) 0.08011(10) 0.89583(12) 0.0507(5) Uani 1 1 d . . . . .
C18 C 0.5325(3) 0.02998(11) 0.83072(14) 0.0682(6) Uani 1 1 d . . . . .
H18A H 0.438276 0.026993 0.843211 0.082 Uiso 1 1 calc R U . . .
H18B H 0.573035 -0.020214 0.835906 0.082 Uiso 1 1 calc R U . . .
C19 C 0.5151(2) 0.05637(10) 0.74008(13) 0.0531(5) Uani 1 1 d . . . . .
H19A H 0.597591 0.041011 0.718881 0.064 Uiso 1 1 calc R U . . .
H19B H 0.429642 0.034135 0.704232 0.064 Uiso 1 1 calc R U . . .
C20 C 0.38423(18) 0.31186(9) 0.65192(11) 0.0405(4) Uani 1 1 d . . . . .
C21 C 0.31330(19) 0.32850(10) 0.56177(12) 0.0441(4) Uani 1 1 d . . . . .
C22 C 0.3756(2) 0.31240(13) 0.49475(13) 0.0568(5) Uani 1 1 d . . . . .
H22 H 0.466073 0.290240 0.505273 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3042(3) 0.32903(18) 0.41217(15) 0.0801(8) Uani 1 1 d . . . . .
H23 H 0.346619 0.317948 0.367439 0.096 Uiso 1 1 calc R U . . .
C24 C 0.1709(3) 0.3619(2) 0.39645(17) 0.0919(9) Uani 1 1 d . . . . .
H24 H 0.123330 0.373198 0.340956 0.110 Uiso 1 1 calc R U . . .
C25 C 0.1074(3) 0.37812(19) 0.46176(18) 0.0870(9) Uani 1 1 d . . . . .
H25 H 0.016652 0.400013 0.450581 0.104 Uiso 1 1 calc R U . . .
C26 C 0.1781(2) 0.36199(14) 0.54424(15) 0.0651(6) Uani 1 1 d . . . . .
H26 H 0.134980 0.373595 0.588537 0.078 Uiso 1 1 calc R U . . .
C27 C 0.72319(18) 0.31229(10) 0.77270(10) 0.0389(4) Uani 1 1 d . . . . .
C28 C 0.7103(2) 0.38438(11) 0.80001(15) 0.0592(6) Uani 1 1 d . . . . .
H28 H 0.626648 0.398125 0.816054 0.071 Uiso 1 1 calc R U . . .
C29 C 0.8179(3) 0.43727(13) 0.80446(19) 0.0763(7) Uani 1 1 d . . . . .
H29 H 0.805176 0.484444 0.826256 0.092 Uiso 1 1 calc R U . A 1
C31 C 0.9578(3) 0.3480(2) 0.75420(16) 0.0756(8) Uani 1 1 d . . . . .
H31 H 1.044071 0.335606 0.740431 0.091 Uiso 1 1 calc R U . B 1
C32 C 0.8500(2) 0.29514(14) 0.75054(14) 0.0621(6) Uani 1 1 d . . . . .
H32 H 0.863719 0.246669 0.732578 0.075 Uiso 1 1 calc R U . . .
C34 C 0.4232(4) 0.0829(2) 0.43975(17) 0.1040(11) Uani 1 1 d . . . . .
H34A H 0.377398 0.115384 0.394153 0.156 Uiso 1 1 calc R U . . .
H34B H 0.379916 0.033972 0.431314 0.156 Uiso 1 1 calc R U . . .
H34C H 0.523707 0.078960 0.440848 0.156 Uiso 1 1 calc R U . . .
N1 N 0.4057(2) 0.11374(10) 0.52025(10) 0.0610(5) Uani 1 1 d . . . . .
N2 N 0.50279(15) 0.13804(7) 0.73800(9) 0.0378(3) Uani 1 1 d . . . . .
O1 O 0.64374(17) 0.13467(9) 0.58340(10) 0.0689(4) Uani 1 1 d . . . . .
O2 O 0.34144(17) 0.34039(8) 0.70954(9) 0.0623(4) Uani 1 1 d . . . . .
C30 C 0.9293(6) 0.4252(4) 0.7811(5) 0.0509(13) Uani 0.703(5) 1 d . . P C 1
O3 O 1.0271(4) 0.4826(2) 0.7877(2) 0.0880(11) Uani 0.703(5) 1 d . . P C 1
C33 C 1.1093(5) 0.4878(3) 0.7296(4) 0.1061(16) Uani 0.703(5) 1 d . . P C 1
H33A H 1.187754 0.452904 0.743889 0.159 Uiso 0.703(5) 1 calc R U P C 1
H33B H 1.146414 0.537910 0.729791 0.159 Uiso 0.703(5) 1 calc R U P C 1
H33C H 1.051666 0.476262 0.674164 0.159 Uiso 0.703(5) 1 calc R U P C 1
C30D C 0.9660(13) 0.4024(8) 0.7789(10) 0.038(3) Uani 0.297(5) 1 d . . P C 2
O3D O 1.0825(5) 0.4458(3) 0.7771(4) 0.0555(19) Uani 0.297(5) 1 d . . P C 2
C33D C 1.0612(12) 0.5247(8) 0.7831(10) 0.1061(16) Uani 0.297(5) 1 d . . P C 2
H33D H 0.995982 0.541998 0.732326 0.159 Uiso 0.297(5) 1 calc R U P C 2
H33E H 1.151672 0.550118 0.789735 0.159 Uiso 0.297(5) 1 calc R U P C 2
H33F H 1.021692 0.535005 0.831213 0.159 Uiso 0.297(5) 1 calc R U P C 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
C1 N2 1.461(2) . ?
C1 C8 1.509(2) . ?
C1 C2 1.555(2) . ?
C1 C9 1.575(2) . ?
C2 O1 1.215(2) . ?
C2 N1 1.363(3) . ?
C3 C8 1.383(3) . ?
C3 C4 1.385(3) . ?
C3 N1 1.408(3) . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.356(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(3) . ?
C7 H7 0.9300 . ?
C9 C20 1.522(2) . ?
C9 C10 1.551(2) . ?
C9 H9 0.9800 . ?
C10 C27 1.515(2) . ?
C10 C11 1.529(2) . ?
C10 H10 0.9800 . ?
C11 N2 1.458(2) . ?
C11 C12 1.514(2) . ?
C11 H11 0.9800 . ?
C12 C13 1.385(3) . ?
C12 C17 1.400(3) . ?
C13 C14 1.388(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.511(3) . ?
C18 C19 1.513(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N2 1.459(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O2 1.214(2) . ?
C20 C21 1.489(3) . ?
C21 C22 1.384(3) . ?
C21 C26 1.392(3) . ?
C22 C23 1.385(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.372(3) . ?
C27 C32 1.376(3) . ?
C28 C29 1.384(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.230(7) . ?
C29 C30D 1.685(11) . ?
C29 H29 0.9300 . ?
C31 C30D 1.044(14) . ?
C31 C32 1.386(3) . ?
C31 C30 1.487(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C34 N1 1.460(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C30 O3 1.372(7) . ?
O3 C33 1.363(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C30D O3D 1.362(16) . ?
O3D C33D 1.425(16) . ?
C33D H33D 0.9600 . ?
C33D H33E 0.9600 . ?
C33D H33F 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
N2 C1 C8 111.41(14) . . ?
N2 C1 C2 114.80(14) . . ?
C8 C1 C2 101.57(14) . . ?
N2 C1 C9 102.62(13) . . ?
C8 C1 C9 118.62(13) . . ?
C2 C1 C9 108.34(13) . . ?
O1 C2 N1 126.09(18) . . ?
O1 C2 C1 126.04(18) . . ?
N1 C2 C1 107.87(16) . . ?
C8 C3 C4 121.7(2) . . ?
C8 C3 N1 109.83(17) . . ?
C4 C3 N1 128.4(2) . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 118.5(2) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C3 119.72(18) . . ?
C7 C8 C1 130.93(17) . . ?
C3 C8 C1 109.30(16) . . ?
C20 C9 C10 114.22(13) . . ?
C20 C9 C1 111.66(13) . . ?
C10 C9 C1 105.83(12) . . ?
C20 C9 H9 108.3 . . ?
C10 C9 H9 108.3 . . ?
C1 C9 H9 108.3 . . ?
C27 C10 C11 117.44(14) . . ?
C27 C10 C9 111.35(13) . . ?
C11 C10 C9 102.86(12) . . ?
C27 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C9 C10 H10 108.3 . . ?
N2 C11 C12 109.30(14) . . ?
N2 C11 C10 101.99(13) . . ?
C12 C11 C10 117.47(14) . . ?
N2 C11 H11 109.2 . . ?
C12 C11 H11 109.2 . . ?
C10 C11 H11 109.2 . . ?
C13 C12 C17 119.26(17) . . ?
C13 C12 C11 121.67(16) . . ?
C17 C12 C11 119.05(16) . . ?
C12 C13 C14 120.95(19) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 121.8(2) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C12 118.54(19) . . ?
C16 C17 C18 119.59(18) . . ?
C12 C17 C18 121.77(17) . . ?
C17 C18 C19 113.97(17) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N2 C19 C18 108.79(15) . . ?
N2 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
N2 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O2 C20 C21 120.81(16) . . ?
O2 C20 C9 120.49(16) . . ?
C21 C20 C9 118.65(15) . . ?
C22 C21 C26 118.54(18) . . ?
C22 C21 C20 123.13(16) . . ?
C26 C21 C20 118.33(17) . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 C32 116.22(17) . . ?
C28 C27 C10 120.25(16) . . ?
C32 C27 C10 123.42(16) . . ?
C27 C28 C29 122.2(2) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 123.5(4) . . ?
C28 C29 C30D 113.2(6) . . ?
C30 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
C30D C31 C32 129.4(8) . . ?
C32 C31 C30 117.1(3) . . ?
C32 C31 H31 121.5 . . ?
C30 C31 H31 121.5 . . ?
C27 C32 C31 122.0(2) . . ?
C27 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 N1 C3 111.39(16) . . ?
C2 N1 C34 123.9(2) . . ?
C3 N1 C34 124.6(2) . . ?
C11 N2 C19 112.59(14) . . ?
C11 N2 C1 109.07(13) . . ?
C19 N2 C1 116.65(13) . . ?
C29 C30 O3 118.0(5) . . ?
C29 C30 C31 118.9(5) . . ?
O3 C30 C31 123.0(4) . . ?
C33 O3 C30 119.3(4) . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C30D O3D 120.5(11) . . ?
C31 C30D C29 116.3(11) . . ?
O3D C30D C29 122.3(9) . . ?
C30D O3D C33D 115.3(8) . . ?
O3D C33D H33D 109.5 . . ?
O3D C33D H33E 109.5 . . ?
H33D C33D H33E 109.5 . . ?
O3D C33D H33F 109.5 . . ?
H33D C33D H33F 109.5 . . ?
H33E C33D H33F 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
N2 C1 C2 O1 -58.3(3) . . . . ?
C8 C1 C2 O1 -178.64(19) . . . . ?
C9 C1 C2 O1 55.7(2) . . . . ?
N2 C1 C2 N1 122.21(17) . . . . ?
C8 C1 C2 N1 1.87(19) . . . . ?
C9 C1 C2 N1 -123.79(16) . . . . ?
C8 C3 C4 C5 0.1(4) . . . . ?
N1 C3 C4 C5 178.0(3) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C6 C7 C8 C3 -1.0(3) . . . . ?
C6 C7 C8 C1 -178.5(2) . . . . ?
C4 C3 C8 C7 1.0(3) . . . . ?
N1 C3 C8 C7 -177.30(18) . . . . ?
C4 C3 C8 C1 178.9(2) . . . . ?
N1 C3 C8 C1 0.6(2) . . . . ?
N2 C1 C8 C7 53.4(2) . . . . ?
C2 C1 C8 C7 176.14(19) . . . . ?
C9 C1 C8 C7 -65.3(3) . . . . ?
N2 C1 C8 C3 -124.19(16) . . . . ?
C2 C1 C8 C3 -1.49(19) . . . . ?
C9 C1 C8 C3 117.04(17) . . . . ?
N2 C1 C9 C20 -119.90(14) . . . . ?
C8 C1 C9 C20 3.4(2) . . . . ?
C2 C1 C9 C20 118.29(15) . . . . ?
N2 C1 C9 C10 4.95(15) . . . . ?
C8 C1 C9 C10 128.20(15) . . . . ?
C2 C1 C9 C10 -116.86(14) . . . . ?
C20 C9 C10 C27 -90.44(16) . . . . ?
C1 C9 C10 C27 146.32(13) . . . . ?
C20 C9 C10 C11 142.93(14) . . . . ?
C1 C9 C10 C11 19.69(16) . . . . ?
C27 C10 C11 N2 -159.72(13) . . . . ?
C9 C10 C11 N2 -37.10(15) . . . . ?
C27 C10 C11 C12 80.86(19) . . . . ?
C9 C10 C11 C12 -156.51(14) . . . . ?
N2 C11 C12 C13 -152.62(16) . . . . ?
C10 C11 C12 C13 -37.1(2) . . . . ?
N2 C11 C12 C17 28.8(2) . . . . ?
C10 C11 C12 C17 144.30(17) . . . . ?
C17 C12 C13 C14 -0.1(3) . . . . ?
C11 C12 C13 C14 -178.62(18) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C12 1.1(3) . . . . ?
C15 C16 C17 C18 -175.4(2) . . . . ?
C13 C12 C17 C16 -1.1(3) . . . . ?
C11 C12 C17 C16 177.48(18) . . . . ?
C13 C12 C17 C18 175.3(2) . . . . ?
C11 C12 C17 C18 -6.1(3) . . . . ?
C16 C17 C18 C19 -172.3(2) . . . . ?
C12 C17 C18 C19 11.4(3) . . . . ?
C17 C18 C19 N2 -39.1(3) . . . . ?
C10 C9 C20 O2 -17.6(2) . . . . ?
C1 C9 C20 O2 102.39(19) . . . . ?
C10 C9 C20 C21 164.85(14) . . . . ?
C1 C9 C20 C21 -75.11(18) . . . . ?
O2 C20 C21 C22 164.46(19) . . . . ?
C9 C20 C21 C22 -18.0(3) . . . . ?
O2 C20 C21 C26 -15.4(3) . . . . ?
C9 C20 C21 C26 162.10(18) . . . . ?
C26 C21 C22 C23 -0.3(3) . . . . ?
C20 C21 C22 C23 179.8(2) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C24 C25 C26 C21 -0.7(4) . . . . ?
C22 C21 C26 C25 0.6(3) . . . . ?
C20 C21 C26 C25 -179.6(2) . . . . ?
C11 C10 C27 C28 -146.20(18) . . . . ?
C9 C10 C27 C28 95.63(19) . . . . ?
C11 C10 C27 C32 37.7(2) . . . . ?
C9 C10 C27 C32 -80.5(2) . . . . ?
C32 C27 C28 C29 0.5(3) . . . . ?
C10 C27 C28 C29 -175.8(2) . . . . ?
C27 C28 C29 C30 3.3(5) . . . . ?
C27 C28 C29 C30D -3.5(6) . . . . ?
C28 C27 C32 C31 -1.0(3) . . . . ?
C10 C27 C32 C31 175.2(2) . . . . ?
C30D C31 C32 C27 7.7(11) . . . . ?
C30 C31 C32 C27 -1.6(5) . . . . ?
O1 C2 N1 C3 178.9(2) . . . . ?
C1 C2 N1 C3 -1.6(2) . . . . ?
O1 C2 N1 C34 -4.0(4) . . . . ?
C1 C2 N1 C34 175.5(2) . . . . ?
C8 C3 N1 C2 0.7(2) . . . . ?
C4 C3 N1 C2 -177.5(2) . . . . ?
C8 C3 N1 C34 -176.5(2) . . . . ?
C4 C3 N1 C34 5.4(4) . . . . ?
C12 C11 N2 C19 -60.42(18) . . . . ?
C10 C11 N2 C19 174.56(14) . . . . ?
C12 C11 N2 C1 168.44(13) . . . . ?
C10 C11 N2 C1 43.42(16) . . . . ?
C18 C19 N2 C11 66.5(2) . . . . ?
C18 C19 N2 C1 -166.26(17) . . . . ?
C8 C1 N2 C11 -158.01(13) . . . . ?
C2 C1 N2 C11 87.24(17) . . . . ?
C9 C1 N2 C11 -30.06(16) . . . . ?
C8 C1 N2 C19 73.06(19) . . . . ?
C2 C1 N2 C19 -41.7(2) . . . . ?
C9 C1 N2 C19 -158.99(15) . . . . ?
C28 C29 C30 O3 179.2(4) . . . . ?
C28 C29 C30 C31 -6.0(8) . . . . ?
C32 C31 C30 C29 5.2(7) . . . . ?
C32 C31 C30 O3 179.7(4) . . . . ?
C29 C30 O3 C33 -147.8(6) . . . . ?
C31 C30 O3 C33 37.7(8) . . . . ?
C32 C31 C30D O3D 179.5(6) . . . . ?
C32 C31 C30D C29 -10.8(16) . . . . ?
C28 C29 C30D C31 8.6(13) . . . . ?
C28 C29 C30D O3D 178.2(9) . . . . ?
C31 C30D O3D C33D 158.3(12) . . . . ?
C29 C30D O3D C33D -10.9(16) . . . . ?

_refine_diff_density_max         0.277
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.059


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
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