# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_qzl_a
_database_code_depnum_ccdc_archive 'CCDC 2376139'
loop_
_audit_author_name
_audit_author_address
'Zhengkai Chen'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2023-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H21 N O)'
_chemical_formula_sum            'C58 H42 N2 O2'
_chemical_formula_weight         798.93
_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'
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   38.74(3)
_cell_length_b                   5.644(4)
_cell_length_c                   18.394(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4022(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    766
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.14
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1888
_diffrn_reflns_av_unetI/netI     0.2759
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20285
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.750
_diffrn_reflns_theta_min         1.051
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2758
_reflns_number_total             6970
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   2(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6970
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.2878
_refine_ls_R_factor_gt           0.1588
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1450P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3393
_refine_ls_wR_factor_ref         0.4210
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.063) H2(0.04) H3(0.065) H4(0.068) H11(0.064) H12(0.047)
 H13(0.053) H15A(0.065) H15B(0.065) H05F(0.081) H05G(0.081) H18(0.075)
 H19(0.068) H20(0.081) H21(0.086) H22(0.072) H24(0.051) H25(0.069) H26(0.069)
 H27(0.076) H28(0.061) H29(0.057) H30(0.082) H31(0.059) H35(0.05) H36(0.068)
 H37(0.075) H38(0.054) H44A(0.052) H44B(0.052) H46(0.063) H47(0.054) H48(0.057)
 H49A(0.078) H49B(0.078) H51(0.045) H52(0.094) H53(0.074) H54(0.076) H55(0.063)
 H56(0.064) H57(0.072)
 Fixed X: H1(-0.073052) H2(-0.040963) H3(-0.075538) H4(-0.036222) H11(-
 0.001674) H12(0.03134) H13(0.048431) H15A(0.051869) H15B(0.013843)
 H05F(0.033378) H05G(0.034932) H18(0.084633) H19(0.139944) H20(0.177126)
 H21(0.148619) H22(0.090679) H24(-0.086038) H25(-0.120067) H26(-0.109599)
 H27(0.293508) H28(0.325459) H29(0.362479) H30(0.373757) H31(0.342312)
 H35(0.343996) H36(0.358357) H37(0.328221) H38(0.292968) H44A(0.238341)
 H44B(0.201162) H46(0.207024) H47(0.221208) H48(0.258508) H49A(0.222716)
 H49B(0.222818) H51(0.170341) H52(0.111041) H53(0.080401) H54(0.108571)
 H55(0.166115) H56(-0.088967) H57(-0.102588)
 Fixed Y: H1(1.184821) H2(1.13288) H3(1.357995) H4(1.063042) H11(0.77154)
 H12(0.456126) H13(0.2272) H15A(0.198634) H15B(0.103603) H05F(0.307465)
 H05G(0.072225) H18(0.579035) H19(0.606797) H20(0.287632) H21(-0.030932) H22(-
 0.058666) H24(0.529776) H25(0.57918) H26(0.884418) H27(0.68723) H28(0.714165)
 H29(0.446491) H30(0.121222) H31(0.073595) H35(0.673634) H36(0.928833)
 H37(0.903372) H38(0.589878) H44A(-0.37642) H44B(-0.266053) H46(-0.242109) H47(-
 0.008857) H48(0.307335) H49A(-0.16265) H49B(-0.399107) H51(0.101677)
 H52(0.100088) H53(-0.196591) H54(-0.51154) H55(-0.536959) H56(1.141069)
 H57(1.398626)
 Fixed Z: H1(0.028173) H2(0.130659) H3(0.447557) H4(0.465938) H11(0.483449)
 H12(0.497461) H13(0.401168) H15A(0.267155) H15B(0.265213) H05F(0.086385)
 H05G(0.131828) H18(0.189325) H19(0.19588) H20(0.155375) H21(0.094172)
 H22(0.092117) H24(0.170222) H25(0.070492) H26(-0.007837) H27(0.35503)
 H28(0.46991) H29(0.501039) H30(0.429839) H31(0.317713) H35(0.249821)
 H36(0.155455) H37(0.047026) H38(0.022981) H44A(0.223235) H44B(0.222455)
 H46(0.089935) H47(-0.007617) H48(0.008191) H49A(0.404916) H49B(0.360377)
 H51(0.303094) H52(0.30003) H53(0.354649) H54(0.406903) H55(0.407709)
 H56(0.244846) H57(0.334979)
;
_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
N1 N 0.2325(4) -0.113(2) 0.2991(7) 0.042(4) Uani 1 1 d . . . . .
O1 O 0.2549(4) 0.156(2) 0.3711(7) 0.070(4) Uani 1 1 d . . . . .
C1 C -0.0757(5) 1.049(3) 0.0563(9) 0.053(5) Uani 1 1 d D . . . .
H1 H -0.073052 1.184821 0.028173 0.063 Uiso 1 1 calc R U . . .
O2 O -0.0008(4) 0.626(3) 0.1185(7) 0.080(5) Uani 1 1 d . . . . .
N2 N 0.0228(4) 0.357(2) 0.1925(6) 0.038(4) Uani 1 1 d . . . . .
C2 C -0.0573(5) 1.019(2) 0.1190(7) 0.034(4) Uani 1 1 d D U . . .
H2 H -0.040963 1.132880 0.130659 0.040 Uiso 1 1 calc R U . . .
C3 C -0.0702(5) 1.255(3) 0.4098(10) 0.054(5) Uani 1 1 d . . . . .
H3 H -0.075538 1.357995 0.447557 0.065 Uiso 1 1 calc R U . . .
C4 C -0.0463(6) 1.078(3) 0.4203(10) 0.056(5) Uani 1 1 d . . . . .
H4 H -0.036222 1.063042 0.465938 0.068 Uiso 1 1 calc R U . . .
C5 C -0.0370(5) 0.927(3) 0.3680(11) 0.049(5) Uani 1 1 d . . . . .
C6 C -0.0544(5) 0.951(3) 0.2959(9) 0.045(5) Uani 1 1 d . . . . .
C7 C -0.0426(5) 0.809(3) 0.2352(9) 0.041(4) Uani 1 1 d . . . . .
C8 C -0.0156(5) 0.650(2) 0.2445(8) 0.037(4) Uani 1 1 d . . . . .
C9 C -0.0009(4) 0.592(3) 0.3158(9) 0.034(4) Uani 1 1 d . . . . .
C10 C -0.0123(5) 0.740(3) 0.3755(9) 0.047(5) Uani 1 1 d . . . . .
C11 C 0.0029(5) 0.677(4) 0.4431(10) 0.053(5) Uani 1 1 d . . . . .
H11 H -0.001674 0.771540 0.483449 0.064 Uiso 1 1 calc R U . . .
C12 C 0.0233(5) 0.492(3) 0.4511(9) 0.039(5) Uani 1 1 d . . . . .
H12 H 0.031340 0.456126 0.497461 0.047 Uiso 1 1 calc R U . . .
C13 C 0.0331(5) 0.352(3) 0.3948(8) 0.044(5) Uani 1 1 d . . . . .
H13 H 0.048431 0.227200 0.401168 0.053 Uiso 1 1 calc R U . . .
C14 C 0.0186(5) 0.406(3) 0.3246(9) 0.042(4) Uani 1 1 d . . . . .
C15 C 0.0279(5) 0.246(3) 0.2626(9) 0.055(5) Uani 1 1 d . . . . .
H15A H 0.051869 0.198634 0.267155 0.065 Uiso 1 1 calc R U . . .
H15B H 0.013843 0.103603 0.265213 0.065 Uiso 1 1 calc R U . . .
C015 C 0.0035(5) 0.549(4) 0.1795(10) 0.052(6) Uani 1 1 d . . . . .
C16 C 0.0408(5) 0.239(3) 0.1322(11) 0.067(6) Uani 1 1 d . U . . .
H05F H 0.033378 0.307465 0.086385 0.081 Uiso 1 1 calc R U . . .
H05G H 0.034932 0.072225 0.131828 0.081 Uiso 1 1 calc R U . . .
C17 C 0.0800(5) 0.267(3) 0.1398(9) 0.048(5) Uani 1 1 d . U . . .
C18 C 0.0977(7) 0.455(3) 0.1706(11) 0.063(7) Uani 1 1 d . . . . .
H18 H 0.084633 0.579035 0.189325 0.075 Uiso 1 1 calc R U . . .
C19 C 0.1303(6) 0.471(4) 0.1755(11) 0.057(6) Uani 1 1 d . . . . .
H19 H 0.139944 0.606797 0.195880 0.068 Uiso 1 1 calc R U . . .
C20 C 0.1533(6) 0.283(3) 0.1498(11) 0.068(6) Uani 1 1 d . U . . .
H20 H 0.177126 0.287632 0.155375 0.081 Uiso 1 1 calc R U . . .
C21 C 0.1356(6) 0.089(4) 0.1152(12) 0.072(6) Uani 1 1 d . U . . .
H21 H 0.148619 -0.030932 0.094172 0.086 Uiso 1 1 calc R U . . .
C22 C 0.1011(5) 0.075(4) 0.1121(10) 0.060(5) Uani 1 1 d . . . . .
H22 H 0.090679 -0.058666 0.092117 0.072 Uiso 1 1 calc R U . . .
C23 C -0.0612(4) 0.835(2) 0.1654(8) 0.036(4) Uani 1 1 d D . . . .
C24 C -0.0837(4) 0.667(3) 0.1427(8) 0.042(4) Uani 1 1 d D . . . .
H24 H -0.086038 0.529776 0.170222 0.051 Uiso 1 1 calc R U . . .
C25 C -0.1032(5) 0.691(3) 0.0813(8) 0.058(6) Uani 1 1 d D . . . .
H25 H -0.120067 0.579180 0.070492 0.069 Uiso 1 1 calc R U . . .
C26 C -0.0980(5) 0.876(3) 0.0364(10) 0.058(6) Uani 1 1 d D . . . .
H26 H -0.109599 0.884418 -0.007837 0.069 Uiso 1 1 calc R U . . .
C27 C 0.3088(6) 0.570(3) 0.3696(11) 0.063(6) Uani 1 1 d . . . . .
H27 H 0.293508 0.687230 0.355030 0.076 Uiso 1 1 calc R U . . .
C28 C 0.3290(5) 0.585(4) 0.4393(9) 0.051(5) Uani 1 1 d . . . . .
H28 H 0.325459 0.714165 0.469910 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3506(5) 0.428(3) 0.4574(8) 0.047(5) Uani 1 1 d . . . . .
H29 H 0.362479 0.446491 0.501039 0.057 Uiso 1 1 calc R U . . .
C30 C 0.3574(6) 0.232(3) 0.4154(11) 0.068(6) Uani 1 1 d . . . . .
H30 H 0.373757 0.121222 0.429839 0.082 Uiso 1 1 calc R U . . .
C31 C 0.3383(5) 0.203(3) 0.3477(9) 0.049(5) Uani 1 1 d . . . . .
H31 H 0.342312 0.073595 0.317713 0.059 Uiso 1 1 calc R U . . .
C32 C 0.3146(4) 0.370(2) 0.3293(8) 0.035(4) Uani 1 1 d . . . . .
C33 C 0.2953(4) 0.339(3) 0.2579(8) 0.035(4) Uani 1 1 d . . . . .
C34 C 0.3073(5) 0.486(2) 0.1967(8) 0.032(4) Uani 1 1 d . . . . .
C35 C 0.3327(5) 0.660(3) 0.2054(9) 0.041(4) Uani 1 1 d . . . . .
H35 H 0.343996 0.673634 0.249821 0.050 Uiso 1 1 calc R U . . .
C36 C 0.3414(6) 0.814(3) 0.1491(10) 0.057(6) Uani 1 1 d . . . . .
H36 H 0.358357 0.928833 0.155455 0.068 Uiso 1 1 calc R U . . .
C37 C 0.3241(6) 0.792(3) 0.0832(11) 0.062(6) Uani 1 1 d . . . . .
H37 H 0.328221 0.903372 0.047026 0.075 Uiso 1 1 calc R U . . .
C38 C 0.3015(5) 0.614(3) 0.0696(9) 0.045(5) Uani 1 1 d . . . . .
H38 H 0.292968 0.589878 0.022981 0.054 Uiso 1 1 calc R U . . .
C39 C 0.2907(4) 0.459(3) 0.1306(7) 0.032(4) Uani 1 1 d . U . . .
C40 C 0.2682(5) 0.271(3) 0.1172(8) 0.040(4) Uani 1 1 d . . . . .
C41 C 0.2568(4) 0.124(3) 0.1768(8) 0.034(4) Uani 1 1 d . . . . .
C42 C 0.2708(5) 0.177(2) 0.2485(8) 0.038(4) Uani 1 1 d . . . . .
C43 C 0.2521(5) 0.062(3) 0.3101(8) 0.036(4) Uani 1 1 d . U . . .
C44 C 0.2255(5) -0.229(3) 0.2263(8) 0.044(5) Uani 1 1 d . . . . .
H44A H 0.238341 -0.376420 0.223235 0.052 Uiso 1 1 calc R U . . .
H44B H 0.201162 -0.266053 0.222455 0.052 Uiso 1 1 calc R U . . .
C45 C 0.2355(5) -0.075(3) 0.1663(9) 0.039(4) Uani 1 1 d . U . . .
C46 C 0.2221(5) -0.116(3) 0.0967(10) 0.053(5) Uani 1 1 d . . . . .
H46 H 0.207024 -0.242109 0.089935 0.063 Uiso 1 1 calc R U . . .
C47 C 0.2304(5) 0.023(3) 0.0380(10) 0.045(5) Uani 1 1 d . . . . .
H47 H 0.221208 -0.008857 -0.007617 0.054 Uiso 1 1 calc R U . . .
C48 C 0.2530(5) 0.214(3) 0.0481(9) 0.048(5) Uani 1 1 d . . . . .
H48 H 0.258508 0.307335 0.008191 0.057 Uiso 1 1 calc R U . . .
C49 C 0.2153(5) -0.235(3) 0.3597(11) 0.065(6) Uani 1 1 d . . . . .
H49A H 0.222716 -0.162650 0.404916 0.078 Uiso 1 1 calc R U . . .
H49B H 0.222818 -0.399107 0.360377 0.078 Uiso 1 1 calc R U . . .
C50 C 0.1760(4) -0.229(3) 0.3560(8) 0.041(4) Uani 1 1 d . . . . .
C51 C 0.1580(5) -0.024(3) 0.3230(9) 0.038(5) Uani 1 1 d . . . . .
H51 H 0.170341 0.101677 0.303094 0.045 Uiso 1 1 calc R U . . .
C52 C 0.1227(7) -0.024(3) 0.3225(14) 0.079(8) Uani 1 1 d . . . . .
H52 H 0.111041 0.100088 0.300030 0.094 Uiso 1 1 calc R U . . .
C53 C 0.1044(5) -0.202(3) 0.3542(12) 0.062(5) Uani 1 1 d . U . . .
H53 H 0.080401 -0.196591 0.354649 0.074 Uiso 1 1 calc R U . . .
C54 C 0.1215(6) -0.391(3) 0.3856(11) 0.063(5) Uani 1 1 d . U . . .
H54 H 0.108571 -0.511540 0.406903 0.076 Uiso 1 1 calc R U . . .
C55 C 0.1556(5) -0.406(3) 0.3865(10) 0.053(5) Uani 1 1 d . U . . .
H55 H 0.166115 -0.536959 0.407709 0.063 Uiso 1 1 calc R U . . .
C56 C -0.0778(6) 1.125(3) 0.2894(10) 0.054(5) Uani 1 1 d . . . . .
H56 H -0.088967 1.141069 0.244846 0.064 Uiso 1 1 calc R U . . .
C57 C -0.0864(5) 1.280(3) 0.3429(11) 0.060(6) Uani 1 1 d . . . . .
H57 H -0.102588 1.398626 0.334979 0.072 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
N1 C43 1.26(2) . ?
N1 C44 1.51(2) . ?
N1 C49 1.47(2) . ?
O1 C43 1.24(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.367(16) . ?
C1 C26 1.355(14) . ?
O2 C015 1.22(2) . ?
N2 C15 1.45(2) . ?
N2 C015 1.33(2) . ?
N2 C16 1.47(2) . ?
C2 H2 0.9300 . ?
C2 C23 1.348(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.37(3) . ?
C3 C57 1.39(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.34(3) . ?
C5 C6 1.50(3) . ?
C5 C10 1.43(2) . ?
C6 C7 1.45(2) . ?
C6 C56 1.34(3) . ?
C7 C8 1.39(2) . ?
C7 C23 1.48(2) . ?
C8 C9 1.47(2) . ?
C8 C015 1.52(2) . ?
C9 C10 1.45(2) . ?
C9 C14 1.30(2) . ?
C10 C11 1.42(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.32(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.36(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.44(2) . ?
C14 C15 1.50(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H05F 0.9700 . ?
C16 H05G 0.9700 . ?
C16 C17 1.53(3) . ?
C17 C18 1.38(3) . ?
C17 C22 1.45(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.27(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.46(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.44(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.34(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.356(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.365(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.346(16) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.50(3) . ?
C27 C32 1.37(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.26(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.37(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.46(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.36(2) . ?
C32 C33 1.52(2) . ?
C33 C34 1.47(2) . ?
C33 C42 1.33(2) . ?
C34 C35 1.40(2) . ?
C34 C39 1.38(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.39(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.39(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.35(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.48(2) . ?
C39 C40 1.39(2) . ?
C40 C41 1.45(2) . ?
C40 C48 1.44(2) . ?
C41 C42 1.46(2) . ?
C41 C45 1.40(2) . ?
C42 C43 1.49(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.46(2) . ?
C45 C46 1.40(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.37(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.40(2) . ?
C48 H48 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.53(3) . ?
C50 C51 1.48(2) . ?
C50 C55 1.39(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.36(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.36(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.38(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.33(3) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.36(2) . ?
C57 H57 0.9300 . ?

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
C43 N1 C44 126.0(13) . . ?
C43 N1 C49 121.0(15) . . ?
C49 N1 C44 112.9(13) . . ?
C2 C1 H1 121.0 . . ?
C26 C1 H1 121.0 . . ?
C26 C1 C2 118.0(17) . . ?
C15 N2 C16 114.1(14) . . ?
C015 N2 C15 126.1(14) . . ?
C015 N2 C16 119.8(14) . . ?
C1 C2 H2 117.5 . . ?
C23 C2 C1 125.0(15) . . ?
C23 C2 H2 117.5 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C57 120.2(16) . . ?
C57 C3 H3 119.9 . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 123.0(19) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C6 117.2(18) . . ?
C4 C5 C10 125.7(19) . . ?
C10 C5 C6 117.1(17) . . ?
C7 C6 C5 119.4(17) . . ?
C56 C6 C5 116.9(17) . . ?
C56 C6 C7 123.3(16) . . ?
C6 C7 C23 117.5(15) . . ?
C8 C7 C6 120.0(15) . . ?
C8 C7 C23 122.5(14) . . ?
C7 C8 C9 123.2(13) . . ?
C7 C8 C015 120.9(14) . . ?
C9 C8 C015 115.5(14) . . ?
C10 C9 C8 115.5(15) . . ?
C14 C9 C8 121.1(14) . . ?
C14 C9 C10 123.1(16) . . ?
C5 C10 C9 123.7(17) . . ?
C11 C10 C5 123.0(16) . . ?
C11 C10 C9 113.2(17) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 C10 122.9(17) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 H12 118.5 . . ?
C11 C12 C13 122.9(17) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 H13 121.6 . . ?
C12 C13 C14 116.9(17) . . ?
C14 C13 H13 121.6 . . ?
C9 C14 C13 120.6(15) . . ?
C9 C14 C15 122.0(15) . . ?
C13 C14 C15 117.4(16) . . ?
N2 C15 C14 112.3(13) . . ?
N2 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
O2 C015 N2 122.2(16) . . ?
O2 C015 C8 121.6(15) . . ?
N2 C015 C8 115.8(14) . . ?
N2 C16 H05F 109.5 . . ?
N2 C16 H05G 109.5 . . ?
N2 C16 C17 110.8(15) . . ?
H05F C16 H05G 108.1 . . ?
C17 C16 H05F 109.5 . . ?
C17 C16 H05G 109.5 . . ?
C18 C17 C16 127.3(16) . . ?
C18 C17 C22 116.0(19) . . ?
C22 C17 C16 116.7(16) . . ?
C17 C18 H18 117.4 . . ?
C19 C18 C17 125(2) . . ?
C19 C18 H18 117.4 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.9(18) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 123.0 . . ?
C21 C20 C19 114(2) . . ?
C21 C20 H20 123.0 . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 123(2) . . ?
C22 C21 H21 118.6 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120(2) . . ?
C21 C22 H22 120.0 . . ?
C2 C23 C7 124.8(13) . . ?
C2 C23 C24 114.4(14) . . ?
C24 C23 C7 120.7(12) . . ?
C23 C24 H24 118.6 . . ?
C23 C24 C25 122.8(15) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(17) . . ?
C26 C25 H25 119.9 . . ?
C1 C26 H26 120.4 . . ?
C25 C26 C1 119.2(18) . . ?
C25 C26 H26 120.4 . . ?
C28 C27 H27 122.4 . . ?
C32 C27 H27 122.4 . . ?
C32 C27 C28 115.2(17) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.9(17) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 118.6 . . ?
C28 C29 C30 122.8(18) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 H30 120.9 . . ?
C29 C30 C31 118.2(17) . . ?
C31 C30 H30 120.9 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(15) . . ?
C32 C31 H31 120.7 . . ?
C27 C32 C33 118.8(15) . . ?
C31 C32 C27 123.1(16) . . ?
C31 C32 C33 117.9(14) . . ?
C34 C33 C32 116.0(14) . . ?
C42 C33 C32 123.0(13) . . ?
C42 C33 C34 120.9(14) . . ?
C35 C34 C33 122.1(15) . . ?
C39 C34 C33 117.6(14) . . ?
C39 C34 C35 120.2(13) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.6(16) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 H36 120.8 . . ?
C37 C36 C35 118.4(18) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 H37 118.7 . . ?
C38 C37 C36 122.6(18) . . ?
C38 C37 H37 118.7 . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.7(16) . . ?
C39 C38 H38 120.6 . . ?
C34 C39 C38 118.0(15) . . ?
C34 C39 C40 121.9(13) . . ?
C40 C39 C38 119.5(14) . . ?
C39 C40 C41 119.7(13) . . ?
C39 C40 C48 125.7(15) . . ?
C48 C40 C41 114.5(16) . . ?
C40 C41 C42 116.9(14) . . ?
C45 C41 C40 122.4(13) . . ?
C45 C41 C42 120.5(13) . . ?
C33 C42 C41 121.8(14) . . ?
C33 C42 C43 123.2(13) . . ?
C41 C42 C43 114.5(15) . . ?
N1 C43 C42 120.7(14) . . ?
O1 C43 N1 122.1(15) . . ?
O1 C43 C42 117.0(14) . . ?
N1 C44 H44A 109.3 . . ?
N1 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 N1 111.4(12) . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C41 C45 C44 121.9(14) . . ?
C41 C45 C46 118.3(15) . . ?
C46 C45 C44 119.7(15) . . ?
C45 C46 H46 118.7 . . ?
C47 C46 C45 122.5(17) . . ?
C47 C46 H46 118.7 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(17) . . ?
C48 C47 H47 120.6 . . ?
C40 C48 H48 118.4 . . ?
C47 C48 C40 123.2(17) . . ?
C47 C48 H48 118.4 . . ?
N1 C49 H49A 108.7 . . ?
N1 C49 H49B 108.8 . . ?
N1 C49 C50 114.0(14) . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C51 C50 C49 120.5(14) . . ?
C55 C50 C49 122.1(16) . . ?
C55 C50 C51 117.4(16) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 C50 118.3(15) . . ?
C52 C51 H51 120.9 . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121(2) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(19) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.1(19) . . ?
C55 C54 H54 118.9 . . ?
C50 C55 H55 119.5 . . ?
C54 C55 C50 121.0(19) . . ?
C54 C55 H55 119.5 . . ?
C6 C56 H56 117.6 . . ?
C6 C56 C57 125(2) . . ?
C57 C56 H56 117.6 . . ?
C3 C57 H57 121.1 . . ?
C56 C57 C3 117.9(19) . . ?
C56 C57 H57 121.1 . . ?

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
N1 C44 C45 C41 15(2) . . . . ?
N1 C44 C45 C46 -161.0(16) . . . . ?
N1 C49 C50 C51 -32(2) . . . . ?
N1 C49 C50 C55 151.7(16) . . . . ?
C1 C2 C23 C7 -176.4(17) . . . . ?
C1 C2 C23 C24 4(3) . . . . ?
N2 C16 C17 C18 -31(3) . . . . ?
N2 C16 C17 C22 148.5(16) . . . . ?
C2 C1 C26 C25 5(3) . . . . ?
C2 C23 C24 C25 -5(3) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C3 C4 C5 C10 179.9(17) . . . . ?
C4 C3 C57 C56 0(3) . . . . ?
C4 C5 C6 C7 173.3(16) . . . . ?
C4 C5 C6 C56 1(3) . . . . ?
C4 C5 C10 C9 -174.7(17) . . . . ?
C4 C5 C10 C11 6(3) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C5 C6 C7 C23 178.5(14) . . . . ?
C5 C6 C56 C57 1(3) . . . . ?
C5 C10 C11 C12 173.9(16) . . . . ?
C6 C5 C10 C9 7(2) . . . . ?
C6 C5 C10 C11 -171.9(16) . . . . ?
C6 C7 C8 C9 8(2) . . . . ?
C6 C7 C8 C015 -163.5(17) . . . . ?
C6 C7 C23 C2 77(2) . . . . ?
C6 C7 C23 C24 -104.0(18) . . . . ?
C6 C56 C57 C3 -1(3) . . . . ?
C7 C6 C56 C57 -171.7(17) . . . . ?
C7 C8 C9 C10 -10(2) . . . . ?
C7 C8 C9 C14 164.4(16) . . . . ?
C7 C8 C015 O2 10(3) . . . . ?
C7 C8 C015 N2 -164.1(16) . . . . ?
C7 C23 C24 C25 175.3(17) . . . . ?
C8 C7 C23 C2 -106(2) . . . . ?
C8 C7 C23 C24 74(2) . . . . ?
C8 C9 C10 C5 2(2) . . . . ?
C8 C9 C10 C11 -179.5(15) . . . . ?
C8 C9 C14 C13 179.7(15) . . . . ?
C8 C9 C14 C15 2(3) . . . . ?
C9 C8 C015 O2 -162.5(19) . . . . ?
C9 C8 C015 N2 23(2) . . . . ?
C9 C10 C11 C12 -5(2) . . . . ?
C9 C14 C15 N2 19(2) . . . . ?
C10 C5 C6 C7 -8(2) . . . . ?
C10 C5 C6 C56 179.3(15) . . . . ?
C10 C9 C14 C13 -7(3) . . . . ?
C10 C9 C14 C15 175.1(15) . . . . ?
C10 C11 C12 C13 4(3) . . . . ?
C11 C12 C13 C14 -3(3) . . . . ?
C12 C13 C14 C9 5(2) . . . . ?
C12 C13 C14 C15 -177.1(15) . . . . ?
C13 C14 C15 N2 -159.3(15) . . . . ?
C14 C9 C10 C5 -172.3(16) . . . . ?
C14 C9 C10 C11 7(2) . . . . ?
C15 N2 C015 O2 -176.5(19) . . . . ?
C15 N2 C015 C8 -3(3) . . . . ?
C15 N2 C16 C17 -68.2(19) . . . . ?
C015 N2 C15 C14 -18(2) . . . . ?
C015 N2 C16 C17 112.5(19) . . . . ?
C015 C8 C9 C10 162.7(15) . . . . ?
C015 C8 C9 C14 -23(2) . . . . ?
C16 N2 C15 C14 162.5(16) . . . . ?
C16 N2 C015 O2 3(3) . . . . ?
C16 N2 C015 C8 176.8(17) . . . . ?
C16 C17 C18 C19 -180(2) . . . . ?
C16 C17 C22 C21 178.4(19) . . . . ?
C17 C18 C19 C20 -2(3) . . . . ?
C18 C17 C22 C21 -2(3) . . . . ?
C18 C19 C20 C21 4(3) . . . . ?
C19 C20 C21 C22 -5(3) . . . . ?
C20 C21 C22 C17 4(3) . . . . ?
C22 C17 C18 C19 1(3) . . . . ?
C23 C7 C8 C9 -169.2(14) . . . . ?
C23 C7 C8 C015 19(2) . . . . ?
C23 C24 C25 C26 7(3) . . . . ?
C24 C25 C26 C1 -6(3) . . . . ?
C26 C1 C2 C23 -4(3) . . . . ?
C27 C28 C29 C30 0(3) . . . . ?
C27 C32 C33 C34 74(2) . . . . ?
C27 C32 C33 C42 -110(2) . . . . ?
C28 C27 C32 C31 -4(3) . . . . ?
C28 C27 C32 C33 179.9(16) . . . . ?
C28 C29 C30 C31 -1(3) . . . . ?
C29 C30 C31 C32 0(3) . . . . ?
C30 C31 C32 C27 3(3) . . . . ?
C30 C31 C32 C33 179.2(15) . . . . ?
C31 C32 C33 C34 -101.9(17) . . . . ?
C31 C32 C33 C42 73(2) . . . . ?
C32 C27 C28 C29 2(3) . . . . ?
C32 C33 C34 C35 -6(2) . . . . ?
C32 C33 C34 C39 178.7(15) . . . . ?
C32 C33 C42 C41 -169.3(15) . . . . ?
C32 C33 C42 C43 19(3) . . . . ?
C33 C34 C35 C36 -173.7(16) . . . . ?
C33 C34 C39 C38 177.3(14) . . . . ?
C33 C34 C39 C40 -12(2) . . . . ?
C33 C42 C43 N1 -169.9(16) . . . . ?
C33 C42 C43 O1 15(3) . . . . ?
C34 C33 C42 C41 6(2) . . . . ?
C34 C33 C42 C43 -165.8(15) . . . . ?
C34 C35 C36 C37 0(3) . . . . ?
C34 C39 C40 C41 11(2) . . . . ?
C34 C39 C40 C48 -172.4(17) . . . . ?
C35 C34 C39 C38 2(3) . . . . ?
C35 C34 C39 C40 172.6(15) . . . . ?
C35 C36 C37 C38 -6(3) . . . . ?
C36 C37 C38 C39 10(3) . . . . ?
C37 C38 C39 C34 -7(3) . . . . ?
C37 C38 C39 C40 -178.3(16) . . . . ?
C38 C39 C40 C41 -178.3(15) . . . . ?
C38 C39 C40 C48 -2(3) . . . . ?
C39 C34 C35 C36 2(3) . . . . ?
C39 C40 C41 C42 -2(2) . . . . ?
C39 C40 C41 C45 -176.8(16) . . . . ?
C39 C40 C48 C47 -179.7(17) . . . . ?
C40 C41 C42 C33 -7(2) . . . . ?
C40 C41 C42 C43 165.7(14) . . . . ?
C40 C41 C45 C44 177.1(15) . . . . ?
C40 C41 C45 C46 -7(3) . . . . ?
C41 C40 C48 C47 -3(2) . . . . ?
C41 C42 C43 N1 18(2) . . . . ?
C41 C42 C43 O1 -157.5(16) . . . . ?
C41 C45 C46 C47 3(3) . . . . ?
C42 C33 C34 C35 178.8(16) . . . . ?
C42 C33 C34 C39 3(2) . . . . ?
C42 C41 C45 C44 2(3) . . . . ?
C42 C41 C45 C46 178.5(16) . . . . ?
C43 N1 C44 C45 -17(2) . . . . ?
C43 N1 C49 C50 118.9(19) . . . . ?
C44 N1 C43 O1 175.9(16) . . . . ?
C44 N1 C43 C42 1(3) . . . . ?
C44 N1 C49 C50 -64.3(19) . . . . ?
C44 C45 C46 C47 179.8(18) . . . . ?
C45 C41 C42 C33 168.6(15) . . . . ?
C45 C41 C42 C43 -19(2) . . . . ?
C45 C46 C47 C48 0(3) . . . . ?
C46 C47 C48 C40 0(3) . . . . ?
C48 C40 C41 C42 -178.7(15) . . . . ?
C48 C40 C41 C45 6(2) . . . . ?
C49 N1 C43 O1 -8(3) . . . . ?
C49 N1 C43 C42 177.0(15) . . . . ?
C49 N1 C44 C45 166.0(16) . . . . ?
C49 C50 C51 C52 -178.6(18) . . . . ?
C49 C50 C55 C54 176.8(19) . . . . ?
C50 C51 C52 C53 3(3) . . . . ?
C51 C50 C55 C54 0(3) . . . . ?
C51 C52 C53 C54 -2(3) . . . . ?
C52 C53 C54 C55 0(3) . . . . ?
C53 C54 C55 C50 1(3) . . . . ?
C55 C50 C51 C52 -2(2) . . . . ?
C56 C6 C7 C8 173.0(17) . . . . ?
C56 C6 C7 C23 -9(3) . . . . ?
C57 C3 C4 C5 1(3) . . . . ?

_shelx_SHELXL_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
