# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_xb1868_0m
_database_code_depnum_ccdc_archive 'CCDC 2174890'
loop_
_audit_author_name
_audit_author_address
'Ming Chen'
;Northwest University
China
;
_audit_update_record             
;
2022-05-25 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2-beta
(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         '2(C22 H18 Cl N O)'
_chemical_formula_sum            'C44 H36 Cl2 N2 O2'
_chemical_formula_weight         695.65
_chemical_absolute_configuration ?
_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'
Cl Cl 0.1484 0.1585 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.050(4)
_cell_length_b                   9.105(4)
_cell_length_c                   11.832(5)
_cell_angle_alpha                96.353(8)
_cell_angle_beta                 93.200(7)
_cell_angle_gamma                111.089(7)
_cell_volume                     899.3(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    854
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.21
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0774 before and 0.0472 after correction. The Ratio of minimum to maximum transmission is 0.7088. The λ/2 correction factor is 0.0015.'
_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    1.284
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4673
_diffrn_reflns_point_group_measured_fraction_full 0.574
_diffrn_reflns_point_group_measured_fraction_max 0.560
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.981
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.159
_reflns_Friedel_fraction_full    0.165
_reflns_Friedel_fraction_max     0.154
_reflns_number_gt                2104
_reflns_number_total             3950
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 283 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(12)
_refine_ls_extinction_coef       0.004(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         3950
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0914P)²+0.0803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1990
_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:
 C40(H40A,H40B), C68(H68A,H68B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C3(H3), C7(H7), C8(H8), C29(H29), C34(H34), C31(H31),
 C27(H27), C30(H30), C25(H25), C36(H36), C39(H39), C44(H44), C43(H43), C54(H54),
  C48(H48), C52(H52), C57(H57), C59(H59), C62(H62), C61(H61), C66(H66),
 C71(H71), C75(H75), C74(H74)
2.c Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C73(H73A,H73B,H73C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1 Cl 0.7368(4) 0.7048(3) 0.2892(3) 0.0931(11) Uani 1 1 d . . . . .
C1 C 0.3357(13) 0.3331(13) 0.1778(9) 0.067(3) Uani 1 1 d . . . . .
H1 H 0.2709 0.2874 0.1096 0.080 Uiso 1 1 calc R . . . .
C5 C 0.4667(14) 0.4666(14) 0.1783(10) 0.073(3) Uani 1 1 d . . . . .
H5 H 0.4908 0.5137 0.1124 0.087 Uiso 1 1 calc R . . . .
C2 C 0.2970(11) 0.2654(12) 0.2719(8) 0.053(2) Uani 1 1 d . . . . .
C4 C 0.5665(12) 0.5323(12) 0.2836(11) 0.070(3) Uani 1 1 d . . . . .
C3 C 0.5262(12) 0.4629(12) 0.3805(8) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.5904 0.5066 0.4491 0.071 Uiso 1 1 calc R . . . .
C6 C 0.3956(11) 0.3335(11) 0.3764(8) 0.052(2) Uani 1 1 d . . . . .
Cl2 Cl 0.4528(3) 0.9502(3) 1.1020(3) 0.0844(10) Uani 1 1 d . . . . .
C7 C 0.1871(11) 0.7085(11) 1.0048(8) 0.053(2) Uani 1 1 d . . . . .
H7 H 0.2098 0.7505 0.9368 0.064 Uiso 1 1 calc R . . . .
C8 C 0.2548(12) 0.7200(12) 1.2054(9) 0.066(3) Uani 1 1 d . . . . .
H8 H 0.3224 0.7703 1.2717 0.080 Uiso 1 1 calc R . . . .
C13 C 0.0560(10) 0.5745(12) 1.0076(8) 0.052(2) Uani 1 1 d . . . . .
C14 C 0.0271(11) 0.5131(11) 1.1102(8) 0.051(2) Uani 1 1 d . . . . .
C15 C -0.0762(10) 0.4788(11) 0.9168(7) 0.052(2) Uani 1 1 d . . . . .
N2 N 0.1752(10) 0.1321(10) 0.2880(7) 0.061(2) Uani 1 1 d . . . . .
C29 C 0.5134(12) 0.0839(12) 0.4183(9) 0.070(3) Uani 1 1 d . . . . .
H29 H 0.4878 0.0880 0.3418 0.084 Uiso 1 1 calc R . . . .
C33 C -0.1749(9) 0.5766(10) 0.8821(8) 0.052(2) Uani 1 1 d . . . . .
C40 C -0.0172(10) 0.4024(10) 0.8130(7) 0.052(2) Uani 1 1 d . . . . .
H40A H -0.1094 0.3313 0.7627 0.063 Uiso 1 1 calc R . . . .
H40B H 0.0425 0.4861 0.7708 0.063 Uiso 1 1 calc R . . . .
C34 C -0.2197(12) 0.6564(13) 0.9671(10) 0.075(3) Uani 1 1 d . . . . .
H34 H -0.1936 0.6468 1.0424 0.090 Uiso 1 1 calc R . . . .
C31 C -0.3573(14) 0.7586(15) 0.8355(14) 0.089(4) Uani 1 1 d . . . . .
H31 H -0.4222 0.8144 0.8192 0.107 Uiso 1 1 calc R . . . .
C27 C 0.0226(12) 0.3459(13) 0.5154(9) 0.065(3) Uani 1 1 d . . . . .
H27 H -0.0266 0.2361 0.5101 0.078 Uiso 1 1 calc R . . . .
N1 N -0.1149(9) 0.3795(10) 1.0943(7) 0.058(2) Uani 1 1 d . . . . .
C30 C -0.3129(16) 0.6795(17) 0.7512(13) 0.109(5) Uani 1 1 d . . . . .
H30 H -0.3414 0.6873 0.6760 0.130 Uiso 1 1 calc R . . . .
C25 C -0.0655(13) 0.4320(19) 0.4962(10) 0.091(4) Uani 1 1 d . . . . .
H25 H -0.1749 0.3818 0.4774 0.109 Uiso 1 1 calc R . . . .
C36 C 0.0180(14) 0.1501(14) 0.8482(9) 0.076(3) Uani 1 1 d . . . . .
H36 H -0.0920 0.0982 0.8358 0.091 Uiso 1 1 calc R . . . .
C39 C 0.1227(12) 0.5832(13) 1.2091(9) 0.065(3) Uani 1 1 d . . . . .
H39 H 0.1004 0.5409 1.2770 0.078 Uiso 1 1 calc R . . . .
C38 C 0.2861(11) 0.7810(11) 1.1056(9) 0.056(2) Uani 1 1 d . . . . .
C44 C 0.2486(12) 0.3844(13) 0.8583(8) 0.067(3) Uani 1 1 d . . . . .
H44 H 0.2975 0.4928 0.8556 0.081 Uiso 1 1 calc R . . . .
O2 O 0.0811(9) -0.0068(9) 0.4371(7) 0.080(2) Uani 1 1 d . . . . .
C43 C 0.2721(15) 0.1430(18) 0.8840(9) 0.086(4) Uani 1 1 d . . . . .
H43 H 0.3354 0.0844 0.8970 0.103 Uiso 1 1 calc R . . . .
C46 C -0.1770(12) 0.3489(13) 0.9835(9) 0.057(3) Uani 1 1 d . . . . .
O1 O -0.2992(8) 0.2352(8) 0.9433(6) 0.0716(19) Uani 1 1 d . . . . .
C54 C 0.1661(16) 0.6730(15) 0.5342(10) 0.086(3) Uani 1 1 d . . . . .
H54 H 0.2139 0.7832 0.5433 0.103 Uiso 1 1 calc R . . . .
C48 C -0.3076(15) 0.7573(17) 0.9448(13) 0.095(4) Uani 1 1 d . . . . .
H48 H -0.3291 0.8196 1.0045 0.114 Uiso 1 1 calc R . . . .
C52 C 0.0063(15) 0.6000(18) 0.5041(9) 0.085(4) Uani 1 1 d . . . . .
H52 H -0.0551 0.6597 0.4888 0.102 Uiso 1 1 calc R . . . .
C56 C 0.3300(10) 0.2323(10) 0.4660(7) 0.049(2) Uani 1 1 d . . . . .
C57 C -0.2211(12) 0.5811(12) 0.7730(10) 0.079(3) Uani 1 1 d . . . . .
H57 H -0.1952 0.5229 0.7130 0.095 Uiso 1 1 calc R . . . .
C58 C 0.0827(10) 0.3133(12) 0.8418(7) 0.058(2) Uani 1 1 d . . . . .
C60 C 0.1852(11) 0.4157(12) 0.5429(7) 0.057(2) Uani 1 1 d . . . . .
C59 C 0.2602(13) 0.5780(13) 0.5518(9) 0.073(3) Uani 1 1 d . . . . .
H59 H 0.3700 0.6255 0.5690 0.087 Uiso 1 1 calc R . . . .
C62 C 0.1084(16) 0.0642(14) 0.8715(10) 0.086(4) Uani 1 1 d . . . . .
H62 H 0.0625 -0.0431 0.8787 0.103 Uiso 1 1 calc R . . . .
C61 C 0.3430(13) 0.2946(15) 0.8788(9) 0.067(3) Uani 1 1 d . . . . .
H61 H 0.4535 0.3422 0.8884 0.081 Uiso 1 1 calc R . . . .
C66 C 0.4831(12) 0.1376(13) 0.6156(9) 0.074(3) Uani 1 1 d . . . . .
H66 H 0.4352 0.1762 0.6732 0.089 Uiso 1 1 calc R . . . .
C67 C 0.4454(10) 0.1498(11) 0.5028(9) 0.062(3) Uani 1 1 d . . . . .
C68 C 0.2834(11) 0.3160(12) 0.5695(8) 0.064(3) Uani 1 1 d . . . . .
H68A H 0.2235 0.2360 0.6144 0.077 Uiso 1 1 calc R . . . .
H68B H 0.3800 0.3845 0.6167 0.077 Uiso 1 1 calc R . . . .
C69 C -0.1896(13) 0.2873(13) 1.1822(10) 0.078(3) Uani 1 1 d . . . . .
H69A H -0.1089 0.2837 1.2369 0.117 Uiso 1 1 calc GR . . . .
H69B H -0.2544 0.1812 1.1479 0.117 Uiso 1 1 calc GR . . . .
H69C H -0.2550 0.3361 1.2201 0.117 Uiso 1 1 calc GR . . . .
C73 C 0.0540(12) 0.0295(12) 0.2001(9) 0.075(3) Uani 1 1 d . . . . .
H73A H -0.0427 0.0488 0.2078 0.112 Uiso 1 1 calc GR . . . .
H73B H 0.0355 -0.0794 0.2075 0.112 Uiso 1 1 calc GR . . . .
H73C H 0.0886 0.0510 0.1263 0.112 Uiso 1 1 calc GR . . . .
C71 C 0.5887(16) 0.0700(15) 0.6429(12) 0.091(4) Uani 1 1 d . . . . .
H71 H 0.6174 0.0679 0.7193 0.110 Uiso 1 1 calc R . . . .
C72 C 0.1798(12) 0.1052(12) 0.3979(9) 0.059(3) Uani 1 1 d . . . . .
C75 C 0.6151(14) 0.0150(14) 0.4466(12) 0.088(3) Uani 1 1 d . . . . .
H75 H 0.6611 -0.0272 0.3896 0.106 Uiso 1 1 calc R . . . .
C74 C 0.6529(14) 0.0056(13) 0.5601(14) 0.089(4) Uani 1 1 d . . . . .
H74 H 0.7220 -0.0447 0.5791 0.107 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
Cl1 C4 1.752(11) . ?
C1 C5 1.358(14) . ?
C1 C2 1.336(13) . ?
C5 C4 1.431(16) . ?
C2 C6 1.420(14) . ?
C2 N2 1.355(12) . ?
C4 C3 1.373(13) . ?
C3 C6 1.329(14) . ?
C6 C56 1.490(12) . ?
Cl2 C38 1.733(10) . ?
C7 C13 1.367(13) . ?
C7 C38 1.393(13) . ?
C8 C39 1.388(14) . ?
C8 C38 1.362(13) . ?
C13 C14 1.391(14) . ?
C13 C15 1.499(12) . ?
C14 N1 1.401(11) . ?
C14 C39 1.360(14) . ?
C15 C33 1.540(12) . ?
C15 C40 1.558(12) . ?
C15 C46 1.538(13) . ?
N2 C73 1.441(12) . ?
N2 C72 1.351(13) . ?
C29 C67 1.393(13) . ?
C29 C75 1.335(14) . ?
C33 C34 1.342(13) . ?
C33 C57 1.344(13) . ?
C40 C58 1.465(11) . ?
C34 C48 1.450(15) . ?
C31 C30 1.330(18) . ?
C31 C48 1.348(18) . ?
C27 C25 1.331(14) . ?
C27 C60 1.379(13) . ?
N1 C46 1.355(13) . ?
N1 C69 1.452(12) . ?
C30 C57 1.457(16) . ?
C25 C52 1.420(16) . ?
C36 C58 1.401(14) . ?
C36 C62 1.357(14) . ?
C44 C58 1.397(13) . ?
C44 C61 1.407(13) . ?
O2 C72 1.244(12) . ?
C43 C62 1.385(16) . ?
C43 C61 1.307(15) . ?
C46 O1 1.237(12) . ?
C54 C52 1.364(16) . ?
C54 C59 1.438(14) . ?
C56 C67 1.559(12) . ?
C56 C68 1.530(12) . ?
C56 C72 1.542(14) . ?
C60 C59 1.375(13) . ?
C60 C68 1.525(13) . ?
C66 C67 1.386(13) . ?
C66 C71 1.353(14) . ?
C71 C74 1.350(18) . ?
C75 C74 1.387(17) . ?

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
C2 C1 C5 122.1(11) . . ?
C1 C5 C4 117.7(10) . . ?
C1 C2 C6 119.5(10) . . ?
C1 C2 N2 130.8(10) . . ?
N2 C2 C6 109.6(8) . . ?
C5 C4 Cl1 119.6(8) . . ?
C3 C4 Cl1 120.3(9) . . ?
C3 C4 C5 120.0(9) . . ?
C6 C3 C4 120.2(10) . . ?
C2 C6 C56 108.8(8) . . ?
C3 C6 C2 120.4(9) . . ?
C3 C6 C56 130.8(9) . . ?
C13 C7 C38 118.8(9) . . ?
C38 C8 C39 120.5(9) . . ?
C7 C13 C14 119.2(9) . . ?
C7 C13 C15 130.8(9) . . ?
C14 C13 C15 110.0(8) . . ?
C13 C14 N1 109.5(8) . . ?
C39 C14 C13 122.5(9) . . ?
C39 C14 N1 127.9(8) . . ?
C13 C15 C33 110.9(8) . . ?
C13 C15 C40 112.8(7) . . ?
C13 C15 C46 100.3(8) . . ?
C33 C15 C40 113.3(7) . . ?
C46 C15 C33 108.8(7) . . ?
C46 C15 C40 110.0(8) . . ?
C2 N2 C73 125.1(9) . . ?
C72 N2 C2 111.7(8) . . ?
C72 N2 C73 123.1(9) . . ?
C75 C29 C67 120.3(11) . . ?
C34 C33 C15 116.9(8) . . ?
C34 C33 C57 119.6(9) . . ?
C57 C33 C15 123.5(9) . . ?
C58 C40 C15 115.4(7) . . ?
C33 C34 C48 121.8(10) . . ?
C30 C31 C48 119.6(12) . . ?
C25 C27 C60 121.6(11) . . ?
C14 N1 C69 126.1(8) . . ?
C46 N1 C14 110.1(7) . . ?
C46 N1 C69 123.8(9) . . ?
C31 C30 C57 122.0(13) . . ?
C27 C25 C52 120.5(11) . . ?
C62 C36 C58 123.0(11) . . ?
C14 C39 C8 117.9(9) . . ?
C7 C38 Cl2 118.9(8) . . ?
C8 C38 Cl2 120.0(8) . . ?
C8 C38 C7 121.2(9) . . ?
C58 C44 C61 121.0(10) . . ?
C61 C43 C62 124.0(10) . . ?
N1 C46 C15 110.0(9) . . ?
O1 C46 C15 125.3(9) . . ?
O1 C46 N1 124.6(9) . . ?
C52 C54 C59 119.4(12) . . ?
C31 C48 C34 118.4(12) . . ?
C54 C52 C25 119.4(12) . . ?
C6 C56 C67 110.3(7) . . ?
C6 C56 C68 115.2(7) . . ?
C6 C56 C72 100.7(8) . . ?
C68 C56 C67 111.6(7) . . ?
C68 C56 C72 109.8(7) . . ?
C72 C56 C67 108.6(7) . . ?
C33 C57 C30 118.3(11) . . ?
C36 C58 C40 121.9(8) . . ?
C44 C58 C40 121.9(9) . . ?
C44 C58 C36 116.1(9) . . ?
C27 C60 C68 120.9(9) . . ?
C59 C60 C27 120.2(9) . . ?
C59 C60 C68 118.9(9) . . ?
C60 C59 C54 118.9(10) . . ?
C36 C62 C43 117.2(11) . . ?
C43 C61 C44 118.6(10) . . ?
C71 C66 C67 120.7(11) . . ?
C29 C67 C56 118.6(8) . . ?
C66 C67 C29 118.1(9) . . ?
C66 C67 C56 123.3(9) . . ?
C60 C68 C56 115.9(7) . . ?
C74 C71 C66 120.5(12) . . ?
N2 C72 C56 109.0(9) . . ?
O2 C72 N2 125.5(10) . . ?
O2 C72 C56 125.5(9) . . ?
C29 C75 C74 120.7(12) . . ?
C71 C74 C75 119.6(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
