# Electronic Supplementary Material (ESI) 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 
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data_mo_230629_ckl_2_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2324450'
loop_
_audit_author_name
_audit_author_address
'Jinhui Cai'
;University of South China
China
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2023-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H23 N O2'
_chemical_formula_sum            'C36 H23 N O2'
_chemical_formula_weight         501.55
_chemical_absolute_configuration unk
_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      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                   10.7902(4)
_cell_length_b                   10.8352(3)
_cell_length_c                   11.7820(4)
_cell_angle_alpha                110.9550(10)
_cell_angle_beta                 95.1980(10)
_cell_angle_gamma                105.6050(10)
_cell_volume                     1211.94(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.780
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1239 before and 0.0554 after correction.
The Ratio of minimum to maximum transmission is 0.9551.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30695
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.833
_reflns_Friedel_fraction_max     0.799
_reflns_number_gt                8708
_reflns_number_total             9997
_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 V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 3320 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9997
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+0.2016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1007
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C45(H45), C46(H46)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
  C58(H58), C59(H59), C60(H60), C64(H64), C65(H65), C66(H66), C68(H68),
 C69(H69), C70(H70), C71(H71), C72(H72)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.78393(17) 0.88149(18) 0.54726(15) 0.0273(4) Uani 1 1 d . . . . .
O2 O 0.62352(16) 0.55075(18) 0.69887(16) 0.0272(4) Uani 1 1 d . . . . .
N1 N 0.72858(18) 0.7324(2) 0.64684(18) 0.0211(4) Uani 1 1 d . . . . .
C1 C 0.8253(2) 0.8097(2) 0.7605(2) 0.0201(5) Uani 1 1 d . . . . .
C2 C 0.9113(2) 0.7467(3) 0.7927(2) 0.0232(5) Uani 1 1 d . . . . .
H2 H 0.909143 0.656609 0.738138 0.028 Uiso 1 1 calc R U . . .
C3 C 1.0002(2) 0.8173(3) 0.9056(2) 0.0259(5) Uani 1 1 d . . . . .
H3 H 1.059627 0.775661 0.928866 0.031 Uiso 1 1 calc R U . . .
C4 C 1.0026(2) 0.9486(3) 0.9847(2) 0.0263(5) Uani 1 1 d . . . . .
H4 H 1.063417 0.996518 1.062160 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9167(3) 1.0103(3) 0.9512(2) 0.0284(5) Uani 1 1 d . . . . .
H5 H 0.919500 1.100819 1.005382 0.034 Uiso 1 1 calc R U . . .
C6 C 0.8265(2) 0.9406(2) 0.8387(2) 0.0255(5) Uani 1 1 d . . . . .
H6 H 0.766592 0.981993 0.815827 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7190(2) 0.7723(2) 0.5469(2) 0.0199(5) Uani 1 1 d . . . . .
C8 C 0.6313(2) 0.6081(2) 0.6277(2) 0.0199(5) Uani 1 1 d . . . . .
C9 C 0.5371(2) 0.5649(2) 0.5062(2) 0.0193(5) Uani 1 1 d . . . . .
H9 H 0.513581 0.462061 0.457082 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6174(2) 0.6459(2) 0.4387(2) 0.0181(4) Uani 1 1 d . . . . .
H10 H 0.667608 0.586682 0.391481 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5409(2) 0.6803(2) 0.3460(2) 0.0184(4) Uani 1 1 d . . . . .
C12 C 0.4162(2) 0.6757(2) 0.3539(2) 0.0183(4) Uani 1 1 d . . . . .
C13 C 0.3528(2) 0.6398(2) 0.4501(2) 0.0183(4) Uani 1 1 d . . . . .
C14 C 0.4127(2) 0.6027(2) 0.5317(2) 0.0179(4) Uani 1 1 d . . . . .
C15 C 0.6006(2) 0.7052(2) 0.2435(2) 0.0187(4) Uani 1 1 d . . . . .
C16 C 0.7087(2) 0.8225(3) 0.2644(2) 0.0232(5) Uani 1 1 d . . . . .
H16 H 0.750412 0.887040 0.346962 0.028 Uiso 1 1 calc R U . . .
C17 C 0.7549(3) 0.8447(3) 0.1649(2) 0.0304(6) Uani 1 1 d . . . . .
H17 H 0.827156 0.925452 0.179752 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6968(3) 0.7502(3) 0.0441(3) 0.0331(6) Uani 1 1 d . . . . .
H18 H 0.728986 0.766084 -0.023615 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5920(3) 0.6329(3) 0.0226(2) 0.0334(6) Uani 1 1 d . . . . .
H19 H 0.552533 0.566974 -0.059977 0.040 Uiso 1 1 calc R U . . .
C20 C 0.5441(3) 0.6113(3) 0.1219(2) 0.0294(6) Uani 1 1 d . . . . .
H20 H 0.471363 0.530656 0.106227 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3236(2) 0.7205(2) 0.2895(2) 0.0183(4) Uani 1 1 d . . . . .
C22 C 0.3303(2) 0.7804(2) 0.2036(2) 0.0222(5) Uani 1 1 d . . . . .
H22 H 0.404971 0.793111 0.166701 0.027 Uiso 1 1 calc R U . . .
C23 C 0.2235(2) 0.8226(2) 0.1718(2) 0.0250(5) Uani 1 1 d . . . . .
H23 H 0.229570 0.867204 0.115257 0.030 Uiso 1 1 calc R U . . .
C24 C 0.1112(2) 0.8017(2) 0.2192(2) 0.0254(5) Uani 1 1 d . . . . .
H24 H 0.041034 0.829567 0.193537 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1002(2) 0.7389(2) 0.3061(2) 0.0226(5) Uani 1 1 d . . . . .
C26 C 0.2101(2) 0.7044(2) 0.3417(2) 0.0185(5) Uani 1 1 d . . . . .
C27 C 0.2208(2) 0.6543(2) 0.4367(2) 0.0192(5) Uani 1 1 d . . . . .
C28 C 0.1135(2) 0.6249(3) 0.4897(2) 0.0240(5) Uani 1 1 d . . . . .
H28 H 0.116126 0.587013 0.550909 0.029 Uiso 1 1 calc R U . . .
C29 C -0.0005(2) 0.6524(3) 0.4509(2) 0.0286(6) Uani 1 1 d . . . . .
H29 H -0.075063 0.630418 0.485925 0.034 Uiso 1 1 calc R U . . .
C30 C -0.0077(2) 0.7098(3) 0.3644(2) 0.0269(5) Uani 1 1 d . . . . .
H30 H -0.084890 0.730021 0.343461 0.032 Uiso 1 1 calc R U . . .
C31 C 0.3639(2) 0.6035(2) 0.6456(2) 0.0194(5) Uani 1 1 d . . . . .
C32 C 0.3604(3) 0.7301(3) 0.7306(2) 0.0289(5) Uani 1 1 d . . . . .
H32 H 0.391678 0.812628 0.715807 0.035 Uiso 1 1 calc R U . . .
C33 C 0.3114(3) 0.7364(3) 0.8369(3) 0.0340(6) Uani 1 1 d . . . . .
H33 H 0.309236 0.823140 0.894455 0.041 Uiso 1 1 calc R U . . .
C34 C 0.2662(3) 0.6176(3) 0.8593(3) 0.0344(6) Uani 1 1 d . . . . .
H34 H 0.230704 0.621802 0.930970 0.041 Uiso 1 1 calc R U . . .
C35 C 0.2724(3) 0.4925(3) 0.7773(3) 0.0384(7) Uani 1 1 d . . . . .
H35 H 0.241885 0.410467 0.792994 0.046 Uiso 1 1 calc R U . . .
C36 C 0.3231(3) 0.4860(3) 0.6722(3) 0.0321(6) Uani 1 1 d . . . . .
H36 H 0.329896 0.400066 0.617696 0.038 Uiso 1 1 calc R U . . .
O3 O 0.77730(16) 0.37591(17) 0.53924(15) 0.0255(4) Uani 1 1 d . . . . .
O4 O 0.61602(16) 0.04883(17) 0.69504(16) 0.0261(4) Uani 1 1 d . . . . .
N2 N 0.72214(18) 0.2290(2) 0.64118(17) 0.0201(4) Uani 1 1 d . . . . .
C37 C 0.8208(2) 0.3058(2) 0.7538(2) 0.0206(5) Uani 1 1 d . . . . .
C38 C 0.9138(2) 0.2469(3) 0.7786(2) 0.0241(5) Uani 1 1 d . . . . .
H38 H 0.914921 0.160097 0.720154 0.029 Uiso 1 1 calc R U . . .
C39 C 1.0053(2) 0.3169(3) 0.8904(2) 0.0281(5) Uani 1 1 d . . . . .
H39 H 1.069634 0.277907 0.908660 0.034 Uiso 1 1 calc R U . . .
C40 C 1.0031(2) 0.4434(3) 0.9752(2) 0.0274(5) Uani 1 1 d . . . . .
H40 H 1.065760 0.490736 1.051593 0.033 Uiso 1 1 calc R U . . .
C41 C 0.9097(3) 0.5008(3) 0.9488(2) 0.0281(5) Uani 1 1 d . . . . .
H41 H 0.908806 0.587702 1.007044 0.034 Uiso 1 1 calc R U . . .
C42 C 0.8174(2) 0.4319(2) 0.8375(2) 0.0243(5) Uani 1 1 d . . . . .
H42 H 0.752913 0.470799 0.819375 0.029 Uiso 1 1 calc R U . . .
C43 C 0.7124(2) 0.2675(2) 0.5403(2) 0.0193(4) Uani 1 1 d . . . . .
C44 C 0.6233(2) 0.1062(2) 0.6237(2) 0.0194(4) Uani 1 1 d . . . . .
C45 C 0.5281(2) 0.0635(2) 0.5030(2) 0.0184(4) Uani 1 1 d . . . . .
H45 H 0.503249 -0.039679 0.455091 0.022 Uiso 1 1 calc R U . . .
C46 C 0.6102(2) 0.1403(2) 0.4335(2) 0.0183(4) Uani 1 1 d . . . . .
H46 H 0.659349 0.079024 0.387464 0.022 Uiso 1 1 calc R U . . .
C47 C 0.5345(2) 0.1732(2) 0.3393(2) 0.0177(4) Uani 1 1 d . . . . .
C48 C 0.4109(2) 0.1731(2) 0.3476(2) 0.0176(4) Uani 1 1 d . . . . .
C49 C 0.3459(2) 0.1406(2) 0.4448(2) 0.0182(4) Uani 1 1 d . . . . .
C50 C 0.4040(2) 0.1027(2) 0.5267(2) 0.0173(4) Uani 1 1 d . . . . .
C51 C 0.5956(2) 0.1950(2) 0.2360(2) 0.0190(4) Uani 1 1 d . . . . .
C52 C 0.6970(2) 0.3154(2) 0.2538(2) 0.0234(5) Uani 1 1 d . . . . .
H52 H 0.733713 0.385643 0.335139 0.028 Uiso 1 1 calc R U . . .
C53 C 0.7448(3) 0.3333(3) 0.1532(2) 0.0303(6) Uani 1 1 d . . . . .
H53 H 0.813030 0.416517 0.165966 0.036 Uiso 1 1 calc R U . . .
C54 C 0.6938(3) 0.2310(3) 0.0347(2) 0.0315(6) Uani 1 1 d . . . . .
H54 H 0.726668 0.243913 -0.033754 0.038 Uiso 1 1 calc R U . . .
C55 C 0.5950(3) 0.1101(3) 0.0160(2) 0.0332(6) Uani 1 1 d . . . . .
H55 H 0.560313 0.039087 -0.065260 0.040 Uiso 1 1 calc R U . . .
C56 C 0.5461(3) 0.0921(3) 0.1166(2) 0.0291(6) Uani 1 1 d . . . . .
H56 H 0.478070 0.008597 0.103298 0.035 Uiso 1 1 calc R U . . .
C57 C 0.3226(2) 0.2215(2) 0.2825(2) 0.0190(4) Uani 1 1 d . . . . .
C58 C 0.3326(2) 0.2778(2) 0.1942(2) 0.0217(5) Uani 1 1 d . . . . .
H58 H 0.406223 0.283888 0.155492 0.026 Uiso 1 1 calc R U . . .
C59 C 0.2303(2) 0.3261(2) 0.1626(2) 0.0245(5) Uani 1 1 d . . . . .
H59 H 0.238036 0.367435 0.103695 0.029 Uiso 1 1 calc R U . . .
C60 C 0.1202(2) 0.3157(2) 0.2138(2) 0.0249(5) Uani 1 1 d . . . . .
H60 H 0.053026 0.347510 0.188501 0.030 Uiso 1 1 calc R U . . .
C61 C 0.1068(2) 0.2578(2) 0.3039(2) 0.0244(5) Uani 1 1 d . . . . .
C62 C 0.2108(2) 0.2140(2) 0.3372(2) 0.0192(5) Uani 1 1 d . . . . .
C63 C 0.2174(2) 0.1644(2) 0.4328(2) 0.0197(5) Uani 1 1 d . . . . .
C64 C 0.1124(2) 0.1488(3) 0.4909(2) 0.0272(6) Uani 1 1 d . . . . .
H64 H 0.112194 0.112411 0.553266 0.033 Uiso 1 1 calc R U . . .
C65 C 0.0054(3) 0.1880(3) 0.4559(3) 0.0344(7) Uani 1 1 d . . . . .
H65 H -0.067117 0.176326 0.495596 0.041 Uiso 1 1 calc R U . . .
C66 C 0.0011(2) 0.2422(3) 0.3672(2) 0.0308(6) Uani 1 1 d . . . . .
H66 H -0.072284 0.269227 0.348085 0.037 Uiso 1 1 calc R U . . .
C67 C 0.3535(2) 0.0991(2) 0.6392(2) 0.0185(5) Uani 1 1 d . . . . .
C68 C 0.2486(3) -0.0108(3) 0.6353(2) 0.0286(5) Uani 1 1 d . . . . .
H68 H 0.207591 -0.088452 0.558661 0.034 Uiso 1 1 calc R U . . .
C69 C 0.2028(3) -0.0084(3) 0.7423(3) 0.0336(6) Uani 1 1 d . . . . .
H69 H 0.130592 -0.083893 0.738390 0.040 Uiso 1 1 calc R U . . .
C70 C 0.2620(3) 0.1033(3) 0.8543(2) 0.0313(6) Uani 1 1 d . . . . .
H70 H 0.231282 0.104814 0.927634 0.038 Uiso 1 1 calc R U . . .
C71 C 0.3657(3) 0.2125(3) 0.8587(3) 0.0366(7) Uani 1 1 d . . . . .
H71 H 0.406906 0.289317 0.935804 0.044 Uiso 1 1 calc R U . . .
C72 C 0.4113(3) 0.2122(3) 0.7522(2) 0.0294(6) Uani 1 1 d . . . . .
H72 H 0.481959 0.289299 0.756460 0.035 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 C7 1.200(3) . ?
O2 C8 1.206(3) . ?
N1 C1 1.435(3) . ?
N1 C7 1.397(3) . ?
N1 C8 1.395(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.383(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C6 H6 0.9500 . ?
C7 C10 1.546(3) . ?
C8 C9 1.517(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.539(3) . ?
C9 C14 1.530(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.519(3) . ?
C11 C12 1.346(3) . ?
C11 C15 1.492(3) . ?
C12 C13 1.489(3) . ?
C12 C21 1.482(3) . ?
C13 C14 1.344(3) . ?
C13 C27 1.475(3) . ?
C14 C31 1.483(3) . ?
C15 C16 1.401(3) . ?
C15 C20 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(3) . ?
C21 C26 1.417(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.416(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.416(3) . ?
C25 C26 1.408(3) . ?
C25 C30 1.424(3) . ?
C26 C27 1.416(3) . ?
C27 C28 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.416(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(3) . ?
C31 C36 1.387(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(4) . ?
C36 H36 0.9500 . ?
O3 C43 1.199(3) . ?
O4 C44 1.208(3) . ?
N2 C37 1.436(3) . ?
N2 C43 1.398(3) . ?
N2 C44 1.397(3) . ?
C37 C38 1.388(3) . ?
C37 C42 1.382(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(3) . ?
C42 H42 0.9500 . ?
C43 C46 1.546(3) . ?
C44 C45 1.516(3) . ?
C45 H45 1.0000 . ?
C45 C46 1.540(3) . ?
C45 C50 1.530(3) . ?
C46 H46 1.0000 . ?
C46 C47 1.518(3) . ?
C47 C48 1.346(3) . ?
C47 C51 1.496(3) . ?
C48 C49 1.492(3) . ?
C48 C57 1.482(3) . ?
C49 C50 1.344(3) . ?
C49 C63 1.480(3) . ?
C50 C67 1.487(3) . ?
C51 C52 1.392(3) . ?
C51 C56 1.389(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.379(3) . ?
C57 C62 1.415(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.416(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.376(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.412(3) . ?
C61 C62 1.406(3) . ?
C61 C66 1.424(3) . ?
C62 C63 1.416(3) . ?
C63 C64 1.378(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.409(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.373(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.389(3) . ?
C67 C72 1.391(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.389(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.379(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.374(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.388(4) . ?
C72 H72 0.9500 . ?

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
C7 N1 C1 125.06(19) . . ?
C8 N1 C1 121.67(19) . . ?
C8 N1 C7 113.26(19) . . ?
C2 C1 N1 118.5(2) . . ?
C6 C1 N1 119.9(2) . . ?
C6 C1 C2 121.5(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.9(2) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O1 C7 N1 124.8(2) . . ?
O1 C7 C10 128.9(2) . . ?
N1 C7 C10 106.20(19) . . ?
O2 C8 N1 124.9(2) . . ?
O2 C8 C9 127.6(2) . . ?
N1 C8 C9 107.51(19) . . ?
C8 C9 H9 110.0 . . ?
C8 C9 C10 103.64(18) . . ?
C8 C9 C14 110.11(18) . . ?
C10 C9 H9 110.0 . . ?
C14 C9 H9 110.0 . . ?
C14 C9 C10 112.96(18) . . ?
C7 C10 H10 106.8 . . ?
C9 C10 C7 102.84(18) . . ?
C9 C10 H10 106.8 . . ?
C11 C10 C7 115.79(18) . . ?
C11 C10 C9 117.05(18) . . ?
C11 C10 H10 106.8 . . ?
C12 C11 C10 117.9(2) . . ?
C12 C11 C15 122.2(2) . . ?
C15 C11 C10 119.69(19) . . ?
C11 C12 C13 122.4(2) . . ?
C11 C12 C21 130.6(2) . . ?
C21 C12 C13 106.51(18) . . ?
C14 C13 C12 122.9(2) . . ?
C14 C13 C27 129.5(2) . . ?
C27 C13 C12 107.64(18) . . ?
C13 C14 C9 117.8(2) . . ?
C13 C14 C31 121.6(2) . . ?
C31 C14 C9 120.55(19) . . ?
C16 C15 C11 122.7(2) . . ?
C20 C15 C11 118.9(2) . . ?
C20 C15 C16 118.3(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 121.2(2) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C12 134.7(2) . . ?
C22 C21 C26 118.4(2) . . ?
C26 C21 C12 106.67(19) . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.5(2) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.9(2) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C30 127.6(2) . . ?
C26 C25 C24 116.3(2) . . ?
C26 C25 C30 116.1(2) . . ?
C25 C26 C21 123.7(2) . . ?
C25 C26 C27 123.5(2) . . ?
C27 C26 C21 112.74(19) . . ?
C26 C27 C13 106.31(19) . . ?
C28 C27 C13 134.9(2) . . ?
C28 C27 C26 118.7(2) . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.5(2) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 118.6 . . ?
C30 C29 C28 122.7(2) . . ?
C30 C29 H29 118.6 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C14 117.7(2) . . ?
C36 C31 C14 123.7(2) . . ?
C36 C31 C32 118.6(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.8(2) . . ?
C35 C36 H36 119.6 . . ?
C43 N2 C37 125.06(19) . . ?
C44 N2 C37 121.76(19) . . ?
C44 N2 C43 113.18(18) . . ?
C38 C37 N2 118.4(2) . . ?
C42 C37 N2 120.0(2) . . ?
C42 C37 C38 121.5(2) . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.9(2) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(2) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 118.9(2) . . ?
C37 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
O3 C43 N2 125.0(2) . . ?
O3 C43 C46 129.0(2) . . ?
N2 C43 C46 105.86(19) . . ?
O4 C44 N2 124.9(2) . . ?
O4 C44 C45 127.6(2) . . ?
N2 C44 C45 107.48(18) . . ?
C44 C45 H45 109.5 . . ?
C44 C45 C46 103.25(18) . . ?
C44 C45 C50 111.45(18) . . ?
C46 C45 H45 109.5 . . ?
C50 C45 H45 109.5 . . ?
C50 C45 C46 113.59(18) . . ?
C43 C46 H46 107.0 . . ?
C45 C46 C43 102.86(17) . . ?
C45 C46 H46 107.0 . . ?
C47 C46 C43 115.71(18) . . ?
C47 C46 C45 116.52(18) . . ?
C47 C46 H46 107.0 . . ?
C48 C47 C46 118.3(2) . . ?
C48 C47 C51 122.32(19) . . ?
C51 C47 C46 119.28(18) . . ?
C47 C48 C49 122.5(2) . . ?
C47 C48 C57 129.9(2) . . ?
C57 C48 C49 107.04(18) . . ?
C50 C49 C48 122.5(2) . . ?
C50 C49 C63 130.4(2) . . ?
C63 C49 C48 107.09(18) . . ?
C49 C50 C45 118.1(2) . . ?
C49 C50 C67 122.7(2) . . ?
C67 C50 C45 119.13(19) . . ?
C52 C51 C47 122.9(2) . . ?
C56 C51 C47 118.3(2) . . ?
C56 C51 C52 118.7(2) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(2) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(2) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.9(2) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 119.9(2) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 120.7(2) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C58 C57 C48 134.7(2) . . ?
C58 C57 C62 118.8(2) . . ?
C62 C57 C48 106.3(2) . . ?
C57 C58 H58 120.8 . . ?
C57 C58 C59 118.4(2) . . ?
C59 C58 H58 120.8 . . ?
C58 C59 H59 118.6 . . ?
C60 C59 C58 122.7(2) . . ?
C60 C59 H59 118.6 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(2) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 C66 127.2(2) . . ?
C62 C61 C60 116.5(2) . . ?
C62 C61 C66 116.3(2) . . ?
C57 C62 C63 113.1(2) . . ?
C61 C62 C57 123.3(2) . . ?
C61 C62 C63 123.5(2) . . ?
C62 C63 C49 106.35(19) . . ?
C64 C63 C49 135.1(2) . . ?
C64 C63 C62 118.5(2) . . ?
C63 C64 H64 120.7 . . ?
C63 C64 C65 118.7(2) . . ?
C65 C64 H64 120.7 . . ?
C64 C65 H65 118.5 . . ?
C66 C65 C64 123.1(2) . . ?
C66 C65 H65 118.5 . . ?
C61 C66 H66 120.1 . . ?
C65 C66 C61 119.8(2) . . ?
C65 C66 H66 120.1 . . ?
C68 C67 C50 122.7(2) . . ?
C68 C67 C72 118.7(2) . . ?
C72 C67 C50 118.7(2) . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C69 120.7(2) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.2(2) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119.4(3) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 119.5 . . ?
C70 C71 C72 121.0(2) . . ?
C72 C71 H71 119.5 . . ?
C67 C72 H72 120.0 . . ?
C71 C72 C67 120.1(2) . . ?
C71 C72 H72 120.0 . . ?

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
O1 C7 C10 C9 -161.3(2) . . . . ?
O1 C7 C10 C11 -32.4(3) . . . . ?
O2 C8 C9 C10 -162.8(2) . . . . ?
O2 C8 C9 C14 76.2(3) . . . . ?
N1 C1 C2 C3 -176.4(2) . . . . ?
N1 C1 C6 C5 176.7(2) . . . . ?
N1 C7 C10 C9 22.4(2) . . . . ?
N1 C7 C10 C11 151.34(19) . . . . ?
N1 C8 C9 C10 19.7(2) . . . . ?
N1 C8 C9 C14 -101.4(2) . . . . ?
C1 N1 C7 O1 -6.1(4) . . . . ?
C1 N1 C7 C10 170.36(19) . . . . ?
C1 N1 C8 O2 -4.6(3) . . . . ?
C1 N1 C8 C9 173.04(19) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
C7 N1 C1 C2 -119.0(2) . . . . ?
C7 N1 C1 C6 64.8(3) . . . . ?
C7 N1 C8 O2 176.7(2) . . . . ?
C7 N1 C8 C9 -5.7(2) . . . . ?
C7 C10 C11 C12 -102.8(2) . . . . ?
C7 C10 C11 C15 82.7(2) . . . . ?
C8 N1 C1 C2 62.5(3) . . . . ?
C8 N1 C1 C6 -113.8(2) . . . . ?
C8 N1 C7 O1 172.6(2) . . . . ?
C8 N1 C7 C10 -11.0(2) . . . . ?
C8 C9 C10 C7 -24.9(2) . . . . ?
C8 C9 C10 C11 -153.08(18) . . . . ?
C8 C9 C14 C13 146.8(2) . . . . ?
C8 C9 C14 C31 -30.8(3) . . . . ?
C9 C10 C11 C12 18.8(3) . . . . ?
C9 C10 C11 C15 -155.74(19) . . . . ?
C9 C14 C31 C32 117.0(2) . . . . ?
C9 C14 C31 C36 -62.4(3) . . . . ?
C10 C9 C14 C13 31.5(3) . . . . ?
C10 C9 C14 C31 -146.1(2) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C10 C11 C12 C21 171.1(2) . . . . ?
C10 C11 C15 C16 -68.7(3) . . . . ?
C10 C11 C15 C20 113.7(2) . . . . ?
C11 C12 C13 C14 -3.4(3) . . . . ?
C11 C12 C13 C27 176.2(2) . . . . ?
C11 C12 C21 C22 -0.5(4) . . . . ?
C11 C12 C21 C26 -174.4(2) . . . . ?
C11 C15 C16 C17 -176.0(2) . . . . ?
C11 C15 C20 C19 177.0(2) . . . . ?
C12 C11 C15 C16 117.0(3) . . . . ?
C12 C11 C15 C20 -60.6(3) . . . . ?
C12 C13 C14 C9 -13.8(3) . . . . ?
C12 C13 C14 C31 163.7(2) . . . . ?
C12 C13 C27 C26 -3.2(2) . . . . ?
C12 C13 C27 C28 173.3(3) . . . . ?
C12 C21 C22 C23 -173.5(2) . . . . ?
C12 C21 C26 C25 178.8(2) . . . . ?
C12 C21 C26 C27 0.7(3) . . . . ?
C13 C12 C21 C22 171.2(2) . . . . ?
C13 C12 C21 C26 -2.7(2) . . . . ?
C13 C14 C31 C32 -60.5(3) . . . . ?
C13 C14 C31 C36 120.1(3) . . . . ?
C13 C27 C28 C29 -179.2(2) . . . . ?
C14 C9 C10 C7 94.2(2) . . . . ?
C14 C9 C10 C11 -33.9(3) . . . . ?
C14 C13 C27 C26 176.3(2) . . . . ?
C14 C13 C27 C28 -7.1(4) . . . . ?
C14 C31 C32 C33 177.8(2) . . . . ?
C14 C31 C36 C35 -176.8(2) . . . . ?
C15 C11 C12 C13 175.04(19) . . . . ?
C15 C11 C12 C21 -14.5(4) . . . . ?
C15 C16 C17 C18 -1.3(4) . . . . ?
C16 C15 C20 C19 -0.7(4) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C18 C19 C20 0.9(4) . . . . ?
C18 C19 C20 C15 -0.6(4) . . . . ?
C20 C15 C16 C17 1.6(3) . . . . ?
C21 C12 C13 C14 -175.9(2) . . . . ?
C21 C12 C13 C27 3.7(2) . . . . ?
C21 C22 C23 C24 -2.5(3) . . . . ?
C21 C26 C27 C13 1.6(3) . . . . ?
C21 C26 C27 C28 -175.7(2) . . . . ?
C22 C21 C26 C25 3.7(3) . . . . ?
C22 C21 C26 C27 -174.3(2) . . . . ?
C22 C23 C24 C25 1.6(4) . . . . ?
C23 C24 C25 C26 1.7(3) . . . . ?
C23 C24 C25 C30 179.9(2) . . . . ?
C24 C25 C26 C21 -4.5(3) . . . . ?
C24 C25 C26 C27 173.4(2) . . . . ?
C24 C25 C30 C29 -177.6(2) . . . . ?
C25 C26 C27 C13 -176.5(2) . . . . ?
C25 C26 C27 C28 6.3(3) . . . . ?
C26 C21 C22 C23 -0.1(3) . . . . ?
C26 C25 C30 C29 0.6(3) . . . . ?
C26 C27 C28 C29 -2.9(3) . . . . ?
C27 C13 C14 C9 166.6(2) . . . . ?
C27 C13 C14 C31 -15.8(4) . . . . ?
C27 C28 C29 C30 -1.3(4) . . . . ?
C28 C29 C30 C25 2.5(4) . . . . ?
C30 C25 C26 C21 177.2(2) . . . . ?
C30 C25 C26 C27 -5.0(3) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C32 C31 C36 C35 3.8(4) . . . . ?
C32 C33 C34 C35 1.6(4) . . . . ?
C33 C34 C35 C36 -0.6(5) . . . . ?
C34 C35 C36 C31 -2.2(4) . . . . ?
C36 C31 C32 C33 -2.8(4) . . . . ?
O3 C43 C46 C45 -159.8(2) . . . . ?
O3 C43 C46 C47 -31.6(3) . . . . ?
O4 C44 C45 C46 -160.9(2) . . . . ?
O4 C44 C45 C50 76.8(3) . . . . ?
N2 C37 C38 C39 -176.6(2) . . . . ?
N2 C37 C42 C41 176.7(2) . . . . ?
N2 C43 C46 C45 23.8(2) . . . . ?
N2 C43 C46 C47 151.99(19) . . . . ?
N2 C44 C45 C46 20.8(2) . . . . ?
N2 C44 C45 C50 -101.5(2) . . . . ?
C37 N2 C43 O3 -7.4(3) . . . . ?
C37 N2 C43 C46 169.24(19) . . . . ?
C37 N2 C44 O4 -5.2(3) . . . . ?
C37 N2 C44 C45 173.19(19) . . . . ?
C37 C38 C39 C40 0.0(4) . . . . ?
C38 C37 C42 C41 0.2(4) . . . . ?
C38 C39 C40 C41 -0.2(4) . . . . ?
C39 C40 C41 C42 0.3(4) . . . . ?
C40 C41 C42 C37 -0.3(4) . . . . ?
C42 C37 C38 C39 -0.1(4) . . . . ?
C43 N2 C37 C38 -112.0(3) . . . . ?
C43 N2 C37 C42 71.4(3) . . . . ?
C43 N2 C44 O4 175.7(2) . . . . ?
C43 N2 C44 C45 -5.9(2) . . . . ?
C43 C46 C47 C48 -101.6(2) . . . . ?
C43 C46 C47 C51 82.4(2) . . . . ?
C44 N2 C37 C38 69.0(3) . . . . ?
C44 N2 C37 C42 -107.6(3) . . . . ?
C44 N2 C43 O3 171.7(2) . . . . ?
C44 N2 C43 C46 -11.7(2) . . . . ?
C44 C45 C46 C43 -26.4(2) . . . . ?
C44 C45 C46 C47 -154.11(18) . . . . ?
C44 C45 C50 C49 146.1(2) . . . . ?
C44 C45 C50 C67 -33.2(3) . . . . ?
C45 C46 C47 C48 19.5(3) . . . . ?
C45 C46 C47 C51 -156.47(19) . . . . ?
C45 C50 C67 C68 -100.7(3) . . . . ?
C45 C50 C67 C72 81.3(3) . . . . ?
C46 C45 C50 C49 30.0(3) . . . . ?
C46 C45 C50 C67 -149.31(19) . . . . ?
C46 C47 C48 C49 -0.6(3) . . . . ?
C46 C47 C48 C57 169.6(2) . . . . ?
C46 C47 C51 C52 -74.1(3) . . . . ?
C46 C47 C51 C56 107.9(2) . . . . ?
C47 C48 C49 C50 -3.3(3) . . . . ?
C47 C48 C49 C63 174.5(2) . . . . ?
C47 C48 C57 C58 1.4(4) . . . . ?
C47 C48 C57 C62 -172.7(2) . . . . ?
C47 C51 C52 C53 -176.3(2) . . . . ?
C47 C51 C56 C55 176.9(2) . . . . ?
C48 C47 C51 C52 110.2(3) . . . . ?
C48 C47 C51 C56 -67.9(3) . . . . ?
C48 C49 C50 C45 -12.5(3) . . . . ?
C48 C49 C50 C67 166.83(19) . . . . ?
C48 C49 C63 C62 -2.4(2) . . . . ?
C48 C49 C63 C64 177.4(3) . . . . ?
C48 C57 C58 C59 -173.3(2) . . . . ?
C48 C57 C62 C61 177.0(2) . . . . ?
C48 C57 C62 C63 -0.2(3) . . . . ?
C49 C48 C57 C58 172.8(2) . . . . ?
C49 C48 C57 C62 -1.4(2) . . . . ?
C49 C50 C67 C68 80.0(3) . . . . ?
C49 C50 C67 C72 -98.0(3) . . . . ?
C49 C63 C64 C65 177.8(2) . . . . ?
C50 C45 C46 C43 94.4(2) . . . . ?
C50 C45 C46 C47 -33.3(3) . . . . ?
C50 C49 C63 C62 175.1(2) . . . . ?
C50 C49 C63 C64 -5.1(4) . . . . ?
C50 C67 C68 C69 -178.6(2) . . . . ?
C50 C67 C72 C71 179.5(2) . . . . ?
C51 C47 C48 C49 175.2(2) . . . . ?
C51 C47 C48 C57 -14.6(4) . . . . ?
C51 C52 C53 C54 -1.1(4) . . . . ?
C52 C51 C56 C55 -1.3(4) . . . . ?
C52 C53 C54 C55 -0.2(4) . . . . ?
C53 C54 C55 C56 0.6(4) . . . . ?
C54 C55 C56 C51 0.1(4) . . . . ?
C56 C51 C52 C53 1.8(3) . . . . ?
C57 C48 C49 C50 -175.4(2) . . . . ?
C57 C48 C49 C63 2.3(2) . . . . ?
C57 C58 C59 C60 -1.9(3) . . . . ?
C57 C62 C63 C49 1.6(3) . . . . ?
C57 C62 C63 C64 -178.2(2) . . . . ?
C58 C57 C62 C61 1.7(3) . . . . ?
C58 C57 C62 C63 -175.4(2) . . . . ?
C58 C59 C60 C61 1.5(4) . . . . ?
C59 C60 C61 C62 0.5(3) . . . . ?
C59 C60 C61 C66 178.7(2) . . . . ?
C60 C61 C62 C57 -2.1(3) . . . . ?
C60 C61 C62 C63 174.8(2) . . . . ?
C60 C61 C66 C65 -177.7(3) . . . . ?
C61 C62 C63 C49 -175.5(2) . . . . ?
C61 C62 C63 C64 4.6(3) . . . . ?
C62 C57 C58 C59 0.3(3) . . . . ?
C62 C61 C66 C65 0.5(4) . . . . ?
C62 C63 C64 C65 -2.4(4) . . . . ?
C63 C49 C50 C45 170.3(2) . . . . ?
C63 C49 C50 C67 -10.4(4) . . . . ?
C63 C64 C65 C66 -0.6(4) . . . . ?
C64 C65 C66 C61 1.5(4) . . . . ?
C66 C61 C62 C57 179.5(2) . . . . ?
C66 C61 C62 C63 -3.6(3) . . . . ?
C67 C68 C69 C70 -0.4(4) . . . . ?
C68 C67 C72 C71 1.4(4) . . . . ?
C68 C69 C70 C71 0.5(4) . . . . ?
C69 C70 C71 C72 0.3(5) . . . . ?
C70 C71 C72 C67 -1.3(4) . . . . ?
C72 C67 C68 C69 -0.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
