# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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 
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data_tpe1
_database_code_depnum_ccdc_archive 'CCDC 2051366'
loop_
_audit_author_name
_audit_author_address
'zhen wang'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2020-12-19 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;
_audit_creation_date             2020-11-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.083(C112 H80 N24 O8)'
_chemical_formula_sum            'C11 H10 N O'
_chemical_formula_weight         172.20
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.8020(2)
_cell_length_b                   33.0495(3)
_cell_length_c                   17.85800(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.1730(10)
_cell_angle_gamma                90
_cell_volume                     11079.89(17)
_cell_formula_units_Z            48
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            60456
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.934
_diffrn_reflns_theta_min         2.674
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9487
_reflns_number_total             11095
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.295
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.430
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         11095
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.1625
_refine_ls_restrained_S_all      2.438
_refine_ls_shift/su_max          0.411
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4780
_refine_ls_wR_factor_ref         0.4934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
3.a Secondary CH2 refined with riding coordinates:
 C01B(H01B,H01C), C01C(H01D,H01E), C01J(H01J,H01K), C01M(H01N,H01O)
3.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00Y(H00Y), C013(H013), C015(H015), C016(H016),
 C017(H017), C01A(H01A), C01E(H01F), C01F(H01G), C01G(H01H), C01I(H01I),
 C01K(H01L), C01L(H01M), C01N(H01P), C01O(H01Q), C01P(H01R), C01Q(H01S),
 C01R(H01T), C01S(H01U), C01V(H01V), C01W(H01W), C15(H15), C10(H10), C11(H11),
 C7(H7)
3.c Fitted hexagon refined as free rotating group:
 C3(C15,C10,C11,C7,N1)
;
_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
O001 O 0.39056(15) 0.52405(8) 0.07545(15) 0.0407(6) Uani 1 1 d . . . . .
O002 O 0.24248(15) 0.50077(8) 0.26913(16) 0.0433(7) Uani 1 1 d . . . . .
O003 O 0.64622(18) 0.24017(9) 0.49413(17) 0.0539(8) Uani 1 1 d . . . . .
O004 O 0.69106(19) 0.21341(8) 0.24815(17) 0.0547(8) Uani 1 1 d . . . . .
N005 N 0.32005(17) 0.50909(9) 0.17426(17) 0.0387(7) Uani 1 1 d . . . . .
N006 N 0.3063(2) 0.56834(10) 0.09931(19) 0.0454(8) Uani 1 1 d . . . . .
N007 N 0.69508(18) 0.18125(9) 0.4641(2) 0.0441(8) Uani 1 1 d . . . . .
N008 N 0.74469(19) 0.12059(9) 0.4281(2) 0.0435(8) Uani 1 1 d . . . . .
N009 N 0.7163(2) 0.16692(9) 0.3357(2) 0.0465(8) Uani 1 1 d . . . . .
N00A N 0.22644(18) 0.55520(10) 0.19728(19) 0.0448(8) Uani 1 1 d . . . . .
N00B N 0.6665(2) 0.23001(9) 0.3690(2) 0.0482(9) Uani 1 1 d . . . . .
C00C C 0.49909(18) 0.41351(9) 0.08896(19) 0.0316(7) Uani 1 1 d . . . . .
C00D C 0.59583(19) 0.36502(10) 0.12970(19) 0.0334(7) Uani 1 1 d . . . . .
C00E C 0.53121(19) 0.37204(10) 0.09432(19) 0.0340(7) Uani 1 1 d . . . . .
C00F C 0.61992(19) 0.32398(10) 0.1563(2) 0.0353(8) Uani 1 1 d . . . . .
C00G C 0.35562(18) 0.39889(10) 0.34675(19) 0.0329(7) Uani 1 1 d . . . . .
N00H N 0.2137(2) 0.61193(12) 0.1227(2) 0.0580(11) Uani 1 1 d . . . . .
C00I C 0.28050(19) 0.46592(11) 0.2929(2) 0.0373(8) Uani 1 1 d . . . . .
N00J N 0.8888(3) 0.06993(11) 0.3378(2) 0.0565(10) Uani 1 1 d . . . . .
C00K C 0.51643(19) 0.33858(10) 0.4324(2) 0.0359(8) Uani 1 1 d . . . . .
C00L C 0.42588(19) 0.48648(10) 0.0834(2) 0.0333(7) Uani 1 1 d . . . . .
N00M N 0.2873(2) 0.70188(13) 0.0378(2) 0.0587(10) Uani 1 1 d . . . . .
C00N C 0.30371(19) 0.46459(11) 0.3677(2) 0.0368(8) Uani 1 1 d . . . . .
H00N H 0.294561 0.486042 0.399516 0.044 Uiso 1 1 calc R U . . .
C00O C 0.3367(2) 0.53363(11) 0.1194(2) 0.0387(8) Uani 1 1 d . . . . .
C00P C 0.4277(2) 0.46345(10) 0.01992(19) 0.0356(8) Uani 1 1 d . . . . .
H00P H 0.404921 0.472217 -0.024717 0.043 Uiso 1 1 calc R U . . .
C00Q C 0.3270(2) 0.40036(11) 0.2720(2) 0.0372(8) Uani 1 1 d . . . . .
H00Q H 0.333282 0.378445 0.240358 0.045 Uiso 1 1 calc R U . . .
C00R C 0.34073(19) 0.43092(10) 0.3948(2) 0.0352(7) Uani 1 1 d . . . . .
H00R H 0.355822 0.429578 0.445188 0.042 Uiso 1 1 calc R U . . .
C00S C 0.4640(2) 0.42677(10) 0.02291(19) 0.0360(8) Uani 1 1 d . . . . .
H00S H 0.464816 0.410862 -0.019989 0.043 Uiso 1 1 calc R U . . .
C00T C 0.4968(2) 0.43772(12) 0.15179(19) 0.0384(8) Uani 1 1 d . . . . .
H00T H 0.520915 0.429446 0.196053 0.046 Uiso 1 1 calc R U . . .
C00U C 0.2898(2) 0.43368(11) 0.2452(2) 0.0397(8) Uani 1 1 d . . . . .
H00U H 0.271326 0.434499 0.195818 0.048 Uiso 1 1 calc R U . . .
C00V C 0.5880(2) 0.33878(10) 0.4161(2) 0.0380(8) Uani 1 1 d . . . . .
H00V H 0.606283 0.360914 0.391337 0.046 Uiso 1 1 calc R U . . .
N00W N 0.7243(2) 0.03734(10) 0.5078(2) 0.0532(10) Uani 1 1 d . . . . .
C00X C 0.2647(2) 0.52222(12) 0.2107(2) 0.0405(8) Uani 1 1 d . . . . .
C00Y C 0.4597(2) 0.47406(11) 0.1509(2) 0.0398(8) Uani 1 1 d . . . . .
H00Y H 0.457443 0.489638 0.194091 0.048 Uiso 1 1 calc R U . . .
C00Z C 0.2496(2) 0.57731(12) 0.1395(2) 0.0458(10) Uani 1 1 d . . . . .
C010 C 0.7182(2) 0.15699(11) 0.4092(2) 0.0430(9) Uani 1 1 d . . . . .
C011 C 0.6708(2) 0.21633(12) 0.4387(2) 0.0463(9) Uani 1 1 d . . . . .
C012 C 0.6658(2) 0.25105(11) 0.2214(2) 0.0441(9) Uani 1 1 d . . . . .
C013 C 0.6329(2) 0.30638(11) 0.4361(2) 0.0458(9) Uani 1 1 d . . . . .
H013 H 0.680738 0.306727 0.425217 0.055 Uiso 1 1 calc R U . . .
C014 C 0.8508(2) 0.10209(11) 0.3598(2) 0.0445(9) Uani 1 1 d . . . . .
C015 C 0.6899(2) 0.31072(12) 0.1510(2) 0.0432(9) Uani 1 1 d . . . . .
H015 H 0.721751 0.326535 0.125834 0.052 Uiso 1 1 calc R U . . .
C016 C 0.4909(2) 0.30629(12) 0.4728(2) 0.0446(9) Uani 1 1 d . . . . .
H016 H 0.444053 0.306596 0.486954 0.054 Uiso 1 1 calc R U . . .
C017 C 0.8828(3) 0.14015(12) 0.3708(2) 0.0496(10) Uani 1 1 d . . . . .
H017 H 0.856138 0.162128 0.385638 0.059 Uiso 1 1 calc R U . . .
C018 C 0.7120(2) 0.07498(13) 0.5329(3) 0.0486(10) Uani 1 1 d . . . . .
C019 C 0.6044(3) 0.27400(12) 0.4723(2) 0.0486(10) Uani 1 1 d . . . . .
C01A C 0.7126(3) 0.27437(13) 0.1826(2) 0.0499(10) Uani 1 1 d . . . . .
H01A H 0.759141 0.265658 0.177801 0.060 Uiso 1 1 calc R U . . .
C01B C 0.7590(2) 0.10811(11) 0.5063(2) 0.0448(9) Uani 1 1 d . . . . .
H01B H 0.753896 0.131545 0.538278 0.054 Uiso 1 1 calc R U . . .
H01C H 0.808144 0.099199 0.512477 0.054 Uiso 1 1 calc R U . . .
C01C C 0.7742(3) 0.09450(11) 0.3710(2) 0.0476(10) Uani 1 1 d . . . . .
H01D H 0.747231 0.098628 0.323701 0.057 Uiso 1 1 calc R U . . .
H01E H 0.768266 0.066463 0.385444 0.057 Uiso 1 1 calc R U . . .
C01D C 0.6903(2) 0.20366(11) 0.3210(2) 0.0451(9) Uani 1 1 d . . . . .
C01E C 0.5742(2) 0.29939(13) 0.1957(3) 0.0515(11) Uani 1 1 d . . . . .
H01F H 0.527361 0.307538 0.200355 0.062 Uiso 1 1 calc R U . . .
C01F C 0.5347(3) 0.27327(12) 0.4927(2) 0.0502(10) Uani 1 1 d . . . . .
H01G H 0.517243 0.251430 0.518865 0.060 Uiso 1 1 calc R U . . .
C01G C 0.9544(3) 0.14459(15) 0.3593(2) 0.0576(12) Uani 1 1 d . . . . .
H01H H 0.975869 0.169863 0.364304 0.069 Uiso 1 1 calc R U . . .
C01H C 0.2861(3) 0.67091(14) 0.0859(3) 0.0539(11) Uani 1 1 d . . . . .
C01I C 0.5971(3) 0.26334(14) 0.2276(3) 0.0575(12) Uani 1 1 d . . . . .
H01I H 0.565742 0.247438 0.253310 0.069 Uiso 1 1 calc R U . . .
C01J C 0.2351(3) 0.63738(15) 0.0606(3) 0.0643(14) Uani 1 1 d . . . . .
H01J H 0.192855 0.649314 0.035962 0.077 Uiso 1 1 calc R U . . .
H01K H 0.257591 0.620553 0.024257 0.077 Uiso 1 1 calc R U . . .
C01K C 0.3287(3) 0.66912(16) 0.1514(3) 0.0656(14) Uani 1 1 d . . . . .
H01L H 0.324863 0.647610 0.184536 0.079 Uiso 1 1 calc R U . . .
C01L C 0.3330(3) 0.73128(19) 0.0541(3) 0.0718(16) Uani 1 1 d . . . . .
H01M H 0.334273 0.752942 0.020961 0.086 Uiso 1 1 calc R U . . .
C01M C 0.1564(3) 0.62566(16) 0.1656(3) 0.0661(15) Uani 1 1 d . . . . .
H01N H 0.155304 0.609555 0.210954 0.079 Uiso 1 1 calc R U . . .
H01O H 0.165245 0.653526 0.180426 0.079 Uiso 1 1 calc R U . . .
C01N C 0.3788(3) 0.73209(18) 0.1166(4) 0.0688(14) Uani 1 1 d . . . . .
H01P H 0.410258 0.753525 0.125278 0.083 Uiso 1 1 calc R U . . .
C01O C 0.9582(4) 0.07496(18) 0.3304(3) 0.0706(15) Uani 1 1 d . . . . .
H01Q H 0.984740 0.052491 0.317678 0.085 Uiso 1 1 calc R U . . .
C01P C 0.3769(3) 0.69980(17) 0.1667(3) 0.0657(13) Uani 1 1 d . . . . .
H01R H 0.407417 0.699001 0.209427 0.079 Uiso 1 1 calc R U . . .
C01Q C 0.9935(3) 0.1115(2) 0.3405(3) 0.0699(14) Uani 1 1 d . . . . .
H01S H 1.042231 0.113511 0.334597 0.084 Uiso 1 1 calc R U . . .
C01R C 0.6608(3) 0.08290(18) 0.5844(3) 0.0653(13) Uani 1 1 d . . . . .
H01T H 0.653894 0.108938 0.602333 0.078 Uiso 1 1 calc R U . . .
C01S C 0.6849(3) 0.00735(17) 0.5311(4) 0.0707(16) Uani 1 1 d . . . . .
H01U H 0.693097 -0.018479 0.512805 0.085 Uiso 1 1 calc R U . . .
C01V C 0.6315(3) 0.0123(2) 0.5819(4) 0.086(2) Uani 1 1 d . . . . .
H01V H 0.604755 -0.009594 0.597202 0.103 Uiso 1 1 calc R U . . .
C01W C 0.6201(3) 0.0504(3) 0.6082(4) 0.086(2) Uani 1 1 d . . . . .
H01W H 0.585083 0.054782 0.642095 0.103 Uiso 1 1 calc R U . . .
C3 C 0.0897(3) 0.6233(2) 0.1266(4) 0.148(5) Uani 1 1 d G U . . .
C15 C 0.0377(5) 0.6514(4) 0.1425(7) 0.366(18) Uani 1 1 d G U . . .
H15 H 0.049807 0.674226 0.170749 0.439 Uiso 1 1 calc R U . . .
C10 C -0.0324(4) 0.6453(5) 0.1161(9) 0.48(3) Uani 1 1 d G U . . .
H10 H -0.067254 0.664145 0.126701 0.570 Uiso 1 1 calc R U . . .
C11 C -0.0505(3) 0.6112(4) 0.0738(8) 0.348(18) Uani 1 1 d G U . . .
H11 H -0.097464 0.607134 0.056116 0.417 Uiso 1 1 calc R U . . .
C7 C 0.0015(4) 0.5831(3) 0.0579(5) 0.154(5) Uani 1 1 d G U . . .
H7 H -0.010615 0.560205 0.029579 0.185 Uiso 1 1 calc R U . . .
N1 N 0.0716(3) 0.58910(17) 0.0843(4) 0.104(2) Uani 1 1 d G 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
O001 C00L 1.412(4) . ?
O001 C00O 1.352(5) . ?
O002 C00I 1.409(4) . ?
O002 C00X 1.347(5) . ?
O003 C011 1.366(5) . ?
O003 C019 1.409(4) . ?
O004 C012 1.405(4) . ?
O004 C01D 1.341(5) . ?
N005 C00O 1.323(5) . ?
N005 C00X 1.330(5) . ?
N006 C00O 1.323(5) . ?
N006 C00Z 1.350(6) . ?
N007 C010 1.357(5) . ?
N007 C011 1.318(5) . ?
N008 C010 1.338(4) . ?
N008 C01B 1.467(5) . ?
N008 C01C 1.467(5) . ?
N009 C010 1.351(5) . ?
N009 C01D 1.330(5) . ?
N00A C00X 1.321(5) . ?
N00A C00Z 1.356(6) . ?
N00B C011 1.322(6) . ?
N00B C01D 1.318(5) . ?
C00C C00E 1.499(4) . ?
C00C C00S 1.390(5) . ?
C00C C00T 1.381(5) . ?
C00D C00E 1.358(5) . ?
C00D C00F 1.499(4) . ?
C00D C00G 1.490(5) 2_655 ?
C00E C00K 1.485(5) 2_655 ?
C00F C015 1.394(5) . ?
C00F C01E 1.399(5) . ?
C00G C00Q 1.413(5) . ?
C00G C00R 1.400(5) . ?
N00H C00Z 1.353(5) . ?
N00H C01J 1.465(7) . ?
N00H C01M 1.430(7) . ?
C00I C00N 1.383(5) . ?
C00I C00U 1.382(5) . ?
N00J C014 1.351(5) . ?
N00J C01O 1.330(8) . ?
C00K C00V 1.393(5) . ?
C00K C016 1.389(5) . ?
C00L C00P 1.368(5) . ?
C00L C00Y 1.393(5) . ?
N00M C01H 1.338(6) . ?
N00M C01L 1.319(8) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.385(5) . ?
C00P H00P 0.9300 . ?
C00P C00S 1.391(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.376(5) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.389(5) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C013 1.398(5) . ?
N00W C018 1.347(6) . ?
N00W C01S 1.318(7) . ?
C00Y H00Y 0.9300 . ?
C012 C01A 1.383(6) . ?
C012 C01I 1.365(6) . ?
C013 H013 0.9300 . ?
C013 C019 1.375(6) . ?
C014 C017 1.404(6) . ?
C014 C01C 1.486(7) . ?
C015 H015 0.9300 . ?
C015 C01A 1.385(5) . ?
C016 H016 0.9300 . ?
C016 C01F 1.401(5) . ?
C017 H017 0.9300 . ?
C017 C01G 1.379(7) . ?
C018 C01B 1.501(6) . ?
C018 C01R 1.392(7) . ?
C019 C01F 1.380(7) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9700 . ?
C01B H01C 0.9700 . ?
C01C H01D 0.9700 . ?
C01C H01E 0.9700 . ?
C01E H01F 0.9300 . ?
C01E C01I 1.379(5) . ?
C01F H01G 0.9300 . ?
C01G H01H 0.9300 . ?
C01G C01Q 1.371(8) . ?
C01H C01J 1.518(8) . ?
C01H C01K 1.381(7) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9700 . ?
C01J H01K 0.9700 . ?
C01K H01L 0.9300 . ?
C01K C01P 1.377(8) . ?
C01L H01M 0.9300 . ?
C01L C01N 1.372(10) . ?
C01M H01N 0.9700 . ?
C01M H01O 0.9700 . ?
C01M C3 1.403(6) . ?
C01N H01P 0.9300 . ?
C01N C01P 1.394(8) . ?
C01O H01Q 0.9300 . ?
C01O C01Q 1.385(9) . ?
C01P H01R 0.9300 . ?
C01Q H01S 0.9300 . ?
C01R H01T 0.9300 . ?
C01R C01W 1.399(9) . ?
C01S H01U 0.9300 . ?
C01S C01V 1.400(10) . ?
C01V H01V 0.9300 . ?
C01V C01W 1.366(11) . ?
C01W H01W 0.9300 . ?
C3 C15 1.3900 . ?
C3 N1 1.3900 . ?
C15 H15 0.9300 . ?
C15 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 N1 1.3900 . ?

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
C00O O001 C00L 120.7(3) . . ?
C00X O002 C00I 119.3(3) . . ?
C011 O003 C019 117.6(3) . . ?
C01D O004 C012 121.4(3) . . ?
C00O N005 C00X 112.7(3) . . ?
C00O N006 C00Z 112.9(4) . . ?
C011 N007 C010 112.9(4) . . ?
C010 N008 C01B 122.6(3) . . ?
C010 N008 C01C 120.2(4) . . ?
C01B N008 C01C 116.1(3) . . ?
C01D N009 C010 113.8(3) . . ?
C00X N00A C00Z 112.9(4) . . ?
C01D N00B C011 112.4(3) . . ?
C00S C00C C00E 120.9(3) . . ?
C00T C00C C00E 120.6(3) . . ?
C00T C00C C00S 118.2(3) . . ?
C00E C00D C00F 123.3(3) . . ?
C00E C00D C00G 121.4(3) . 2_655 ?
C00G C00D C00F 114.9(3) 2_655 . ?
C00D C00E C00C 122.2(3) . . ?
C00D C00E C00K 122.0(3) . 2_655 ?
C00K C00E C00C 115.3(3) 2_655 . ?
C015 C00F C00D 122.2(3) . . ?
C015 C00F C01E 117.3(3) . . ?
C01E C00F C00D 120.1(3) . . ?
C00Q C00G C00D 119.2(3) . 2_655 ?
C00R C00G C00D 122.3(3) . 2_655 ?
C00R C00G C00Q 118.3(3) . . ?
C00Z N00H C01J 119.9(4) . . ?
C00Z N00H C01M 122.1(4) . . ?
C01M N00H C01J 118.0(4) . . ?
C00N C00I O002 116.4(3) . . ?
C00U C00I O002 121.6(3) . . ?
C00U C00I C00N 121.8(3) . . ?
C01O N00J C014 117.9(4) . . ?
C00V C00K C00E 120.1(3) . 2_655 ?
C016 C00K C00E 121.3(3) . 2_655 ?
C016 C00K C00V 118.6(3) . . ?
C00P C00L O001 116.0(3) . . ?
C00P C00L C00Y 121.5(3) . . ?
C00Y C00L O001 122.4(3) . . ?
C01L N00M C01H 117.2(5) . . ?
C00I C00N H00N 120.4 . . ?
C00I C00N C00R 119.2(3) . . ?
C00R C00N H00N 120.4 . . ?
N005 C00O O001 120.1(3) . . ?
N006 C00O O001 111.9(3) . . ?
N006 C00O N005 128.0(4) . . ?
C00L C00P H00P 120.4 . . ?
C00L C00P C00S 119.2(3) . . ?
C00S C00P H00P 120.4 . . ?
C00G C00Q H00Q 119.5 . . ?
C00U C00Q C00G 121.1(3) . . ?
C00U C00Q H00Q 119.5 . . ?
C00G C00R H00R 119.7 . . ?
C00N C00R C00G 120.5(3) . . ?
C00N C00R H00R 119.7 . . ?
C00C C00S C00P 121.1(3) . . ?
C00C C00S H00S 119.5 . . ?
C00P C00S H00S 119.5 . . ?
C00C C00T H00T 119.0 . . ?
C00C C00T C00Y 122.0(3) . . ?
C00Y C00T H00T 119.0 . . ?
C00I C00U H00U 120.6 . . ?
C00Q C00U C00I 118.8(3) . . ?
C00Q C00U H00U 120.6 . . ?
C00K C00V H00V 119.3 . . ?
C00K C00V C013 121.3(4) . . ?
C013 C00V H00V 119.3 . . ?
C01S N00W C018 118.7(5) . . ?
N005 C00X O002 119.5(3) . . ?
N00A C00X O002 112.7(3) . . ?
N00A C00X N005 127.8(4) . . ?
C00L C00Y H00Y 121.0 . . ?
C00T C00Y C00L 118.0(3) . . ?
C00T C00Y H00Y 121.0 . . ?
N006 C00Z N00A 125.6(3) . . ?
N006 C00Z N00H 117.8(4) . . ?
N00H C00Z N00A 116.5(4) . . ?
N008 C010 N007 118.6(4) . . ?
N008 C010 N009 116.9(4) . . ?
N009 C010 N007 124.5(3) . . ?
N007 C011 O003 112.4(4) . . ?
N007 C011 N00B 128.9(4) . . ?
N00B C011 O003 118.7(3) . . ?
C01A C012 O004 116.8(4) . . ?
C01I C012 O004 122.6(4) . . ?
C01I C012 C01A 120.4(4) . . ?
C00V C013 H013 121.0 . . ?
C019 C013 C00V 118.1(4) . . ?
C019 C013 H013 121.0 . . ?
N00J C014 C017 121.0(4) . . ?
N00J C014 C01C 116.0(4) . . ?
C017 C014 C01C 123.0(3) . . ?
C00F C015 H015 119.5 . . ?
C01A C015 C00F 121.0(4) . . ?
C01A C015 H015 119.5 . . ?
C00K C016 H016 119.5 . . ?
C00K C016 C01F 121.0(4) . . ?
C01F C016 H016 119.5 . . ?
C014 C017 H017 120.4 . . ?
C01G C017 C014 119.3(4) . . ?
C01G C017 H017 120.4 . . ?
N00W C018 C01B 116.9(4) . . ?
N00W C018 C01R 122.1(4) . . ?
C01R C018 C01B 120.8(4) . . ?
C013 C019 O003 121.5(4) . . ?
C013 C019 C01F 122.6(4) . . ?
C01F C019 O003 115.9(4) . . ?
C012 C01A C015 119.8(4) . . ?
C012 C01A H01A 120.1 . . ?
C015 C01A H01A 120.1 . . ?
N008 C01B C018 115.2(3) . . ?
N008 C01B H01B 108.5 . . ?
N008 C01B H01C 108.5 . . ?
C018 C01B H01B 108.5 . . ?
C018 C01B H01C 108.5 . . ?
H01B C01B H01C 107.5 . . ?
N008 C01C C014 113.6(3) . . ?
N008 C01C H01D 108.8 . . ?
N008 C01C H01E 108.8 . . ?
C014 C01C H01D 108.8 . . ?
C014 C01C H01E 108.8 . . ?
H01D C01C H01E 107.7 . . ?
N009 C01D O004 112.9(3) . . ?
N00B C01D O004 119.6(3) . . ?
N00B C01D N009 127.5(4) . . ?
C00F C01E H01F 119.2 . . ?
C01I C01E C00F 121.6(4) . . ?
C01I C01E H01F 119.2 . . ?
C016 C01F H01G 120.9 . . ?
C019 C01F C016 118.3(4) . . ?
C019 C01F H01G 120.9 . . ?
C017 C01G H01H 120.2 . . ?
C01Q C01G C017 119.5(5) . . ?
C01Q C01G H01H 120.2 . . ?
N00M C01H C01J 113.6(4) . . ?
N00M C01H C01K 123.1(5) . . ?
C01K C01H C01J 123.2(4) . . ?
C012 C01I C01E 119.9(4) . . ?
C012 C01I H01I 120.1 . . ?
C01E C01I H01I 120.1 . . ?
N00H C01J C01H 112.9(4) . . ?
N00H C01J H01J 109.0 . . ?
N00H C01J H01K 109.0 . . ?
C01H C01J H01J 109.0 . . ?
C01H C01J H01K 109.0 . . ?
H01J C01J H01K 107.8 . . ?
C01H C01K H01L 120.6 . . ?
C01P C01K C01H 118.7(5) . . ?
C01P C01K H01L 120.6 . . ?
N00M C01L H01M 117.8 . . ?
N00M C01L C01N 124.5(5) . . ?
C01N C01L H01M 117.8 . . ?
N00H C01M H01N 108.9 . . ?
N00H C01M H01O 108.9 . . ?
H01N C01M H01O 107.7 . . ?
C3 C01M N00H 113.3(5) . . ?
C3 C01M H01N 108.9 . . ?
C3 C01M H01O 108.9 . . ?
C01L C01N H01P 121.0 . . ?
C01L C01N C01P 118.0(6) . . ?
C01P C01N H01P 121.0 . . ?
N00J C01O H01Q 117.9 . . ?
N00J C01O C01Q 124.2(5) . . ?
C01Q C01O H01Q 117.9 . . ?
C01K C01P C01N 118.5(5) . . ?
C01K C01P H01R 120.8 . . ?
C01N C01P H01R 120.8 . . ?
C01G C01Q C01O 117.9(5) . . ?
C01G C01Q H01S 121.1 . . ?
C01O C01Q H01S 121.1 . . ?
C018 C01R H01T 121.1 . . ?
C018 C01R C01W 117.8(6) . . ?
C01W C01R H01T 121.1 . . ?
N00W C01S H01U 118.2 . . ?
N00W C01S C01V 123.6(6) . . ?
C01V C01S H01U 118.2 . . ?
C01S C01V H01V 121.2 . . ?
C01W C01V C01S 117.5(5) . . ?
C01W C01V H01V 121.2 . . ?
C01R C01W H01W 119.8 . . ?
C01V C01W C01R 120.3(6) . . ?
C01V C01W H01W 119.8 . . ?
C15 C3 C01M 118.7(4) . . ?
C15 C3 N1 120.0 . . ?
N1 C3 C01M 120.1(4) . . ?
C3 C15 H15 120.0 . . ?
C10 C15 C3 120.0 . . ?
C10 C15 H15 120.0 . . ?
C15 C10 H10 120.0 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C7 120.0 . . ?
C7 C11 H11 120.0 . . ?
C11 C7 H7 120.0 . . ?
N1 C7 C11 120.0 . . ?
N1 C7 H7 120.0 . . ?
C7 N1 C3 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
O001 C00L C00P C00S 177.5(3) . . . . ?
O001 C00L C00Y C00T -176.0(3) . . . . ?
O002 C00I C00N C00R 179.3(3) . . . . ?
O002 C00I C00U C00Q -179.4(3) . . . . ?
O003 C019 C01F C016 179.6(4) . . . . ?
O004 C012 C01A C015 176.3(4) . . . . ?
O004 C012 C01I C01E -175.5(4) . . . . ?
C00C C00T C00Y C00L -2.0(6) . . . . ?
C00D C00F C015 C01A 173.6(4) . . . . ?
C00D C00F C01E C01I -173.2(4) . . . . ?
C00D C00G C00Q C00U -171.2(3) 2_655 . . . ?
C00D C00G C00R C00N 170.7(3) 2_655 . . . ?
C00E C00C C00S C00P 173.2(3) . . . . ?
C00E C00C C00T C00Y -171.7(3) . . . . ?
C00E C00D C00F C015 141.3(4) . . . . ?
C00E C00D C00F C01E -46.1(5) . . . . ?
C00E C00K C00V C013 -175.6(3) 2_655 . . . ?
C00E C00K C016 C01F 174.8(4) 2_655 . . . ?
C00F C00D C00E C00C 161.0(3) . . . . ?
C00F C00D C00E C00K -10.5(5) . . . 2_655 ?
C00F C015 C01A C012 -1.2(6) . . . . ?
C00F C01E C01I C012 0.2(8) . . . . ?
C00G C00D C00E C00C -11.2(5) 2_655 . . . ?
C00G C00D C00E C00K 177.3(3) 2_655 . . 2_655 ?
C00G C00D C00F C015 -46.0(5) 2_655 . . . ?
C00G C00D C00F C01E 126.5(4) 2_655 . . . ?
C00G C00Q C00U C00I -0.4(6) . . . . ?
N00H C01M C3 C15 -149.1(6) . . . . ?
N00H C01M C3 N1 43.4(10) . . . . ?
C00I O002 C00X N005 3.2(5) . . . . ?
C00I O002 C00X N00A -176.5(3) . . . . ?
C00I C00N C00R C00G 1.1(5) . . . . ?
N00J C014 C017 C01G -0.4(6) . . . . ?
N00J C014 C01C N008 150.3(3) . . . . ?
N00J C01O C01Q C01G 0.1(8) . . . . ?
C00K C00V C013 C019 0.3(6) . . . . ?
C00K C016 C01F C019 1.3(6) . . . . ?
C00L O001 C00O N005 5.1(5) . . . . ?
C00L O001 C00O N006 -174.5(3) . . . . ?
C00L C00P C00S C00C -0.9(5) . . . . ?
N00M C01H C01J N00H -158.4(4) . . . . ?
N00M C01H C01K C01P -2.7(7) . . . . ?
N00M C01L C01N C01P -0.4(8) . . . . ?
C00N C00I C00U C00Q -3.9(6) . . . . ?
C00O O001 C00L C00P 124.8(4) . . . . ?
C00O O001 C00L C00Y -57.9(5) . . . . ?
C00O N005 C00X O002 -178.6(3) . . . . ?
C00O N005 C00X N00A 1.0(5) . . . . ?
C00O N006 C00Z N00A 3.2(6) . . . . ?
C00O N006 C00Z N00H -179.0(4) . . . . ?
C00P C00L C00Y C00T 1.2(6) . . . . ?
C00Q C00G C00R C00N -5.1(5) . . . . ?
C00R C00G C00Q C00U 4.8(5) . . . . ?
C00S C00C C00E C00D 138.7(4) . . . . ?
C00S C00C C00E C00K -49.3(4) . . . 2_655 ?
C00S C00C C00T C00Y 1.3(6) . . . . ?
C00T C00C C00E C00D -48.5(5) . . . . ?
C00T C00C C00E C00K 123.6(4) . . . 2_655 ?
C00T C00C C00S C00P 0.1(5) . . . . ?
C00U C00I C00N C00R 3.6(6) . . . . ?
C00V C00K C016 C01F -4.2(6) . . . . ?
C00V C013 C019 O003 179.8(4) . . . . ?
C00V C013 C019 C01F -3.3(7) . . . . ?
N00W C018 C01B N008 73.9(5) . . . . ?
N00W C018 C01R C01W -2.0(7) . . . . ?
N00W C01S C01V C01W 0.1(9) . . . . ?
C00X O002 C00I C00N 125.4(4) . . . . ?
C00X O002 C00I C00U -58.8(5) . . . . ?
C00X N005 C00O O001 -178.1(3) . . . . ?
C00X N005 C00O N006 1.4(5) . . . . ?
C00X N00A C00Z N006 -1.4(6) . . . . ?
C00X N00A C00Z N00H -179.2(4) . . . . ?
C00Y C00L C00P C00S 0.1(6) . . . . ?
C00Z N006 C00O O001 176.2(3) . . . . ?
C00Z N006 C00O N005 -3.3(6) . . . . ?
C00Z N00A C00X O002 178.7(3) . . . . ?
C00Z N00A C00X N005 -1.0(6) . . . . ?
C00Z N00H C01J C01H -94.2(5) . . . . ?
C00Z N00H C01M C3 -110.6(6) . . . . ?
C010 N007 C011 O003 178.6(4) . . . . ?
C010 N007 C011 N00B 0.1(7) . . . . ?
C010 N008 C01B C018 112.2(4) . . . . ?
C010 N008 C01C C014 87.4(4) . . . . ?
C010 N009 C01D O004 178.0(4) . . . . ?
C010 N009 C01D N00B -0.8(7) . . . . ?
C011 O003 C019 C013 -67.4(6) . . . . ?
C011 O003 C019 C01F 115.5(5) . . . . ?
C011 N007 C010 N008 179.4(4) . . . . ?
C011 N007 C010 N009 -0.6(6) . . . . ?
C011 N00B C01D O004 -178.4(4) . . . . ?
C011 N00B C01D N009 0.3(7) . . . . ?
C012 O004 C01D N009 -179.9(4) . . . . ?
C012 O004 C01D N00B -1.0(7) . . . . ?
C013 C019 C01F C016 2.5(7) . . . . ?
C014 N00J C01O C01Q -3.1(8) . . . . ?
C014 C017 C01G C01Q -2.7(6) . . . . ?
C015 C00F C01E C01I -0.4(7) . . . . ?
C016 C00K C00V C013 3.4(5) . . . . ?
C017 C014 C01C N008 -30.1(5) . . . . ?
C017 C01G C01Q C01O 2.9(7) . . . . ?
C018 N00W C01S C01V -1.2(7) . . . . ?
C018 C01R C01W C01V 0.8(9) . . . . ?
C019 O003 C011 N007 -165.7(4) . . . . ?
C019 O003 C011 N00B 13.0(6) . . . . ?
C01A C012 C01I C01E -0.6(7) . . . . ?
C01B N008 C010 N007 -8.7(6) . . . . ?
C01B N008 C010 N009 171.3(4) . . . . ?
C01B N008 C01C C014 -81.0(4) . . . . ?
C01B C018 C01R C01W -178.4(5) . . . . ?
C01C N008 C010 N007 -176.3(4) . . . . ?
C01C N008 C010 N009 3.8(6) . . . . ?
C01C N008 C01B C018 -79.8(5) . . . . ?
C01C C014 C017 C01G 179.9(4) . . . . ?
C01D O004 C012 C01A 123.9(5) . . . . ?
C01D O004 C012 C01I -61.0(6) . . . . ?
C01D N009 C010 N007 0.9(6) . . . . ?
C01D N009 C010 N008 -179.1(4) . . . . ?
C01D N00B C011 O003 -178.3(4) . . . . ?
C01D N00B C011 N007 0.1(7) . . . . ?
C01E C00F C015 C01A 0.8(6) . . . . ?
C01H N00M C01L C01N 0.0(7) . . . . ?
C01H C01K C01P C01N 2.2(8) . . . . ?
C01I C012 C01A C015 1.1(7) . . . . ?
C01J N00H C00Z N006 2.5(6) . . . . ?
C01J N00H C00Z N00A -179.5(4) . . . . ?
C01J N00H C01M C3 71.7(7) . . . . ?
C01J C01H C01K C01P 175.4(5) . . . . ?
C01K C01H C01J N00H 23.3(6) . . . . ?
C01L N00M C01H C01J -176.7(4) . . . . ?
C01L N00M C01H C01K 1.6(7) . . . . ?
C01L C01N C01P C01K -0.8(8) . . . . ?
C01M N00H C00Z N006 -175.2(4) . . . . ?
C01M N00H C00Z N00A 2.8(6) . . . . ?
C01M N00H C01J C01H 83.6(5) . . . . ?
C01M C3 C15 C10 -167.5(9) . . . . ?
C01M C3 N1 C7 167.3(9) . . . . ?
C01O N00J C014 C017 3.2(6) . . . . ?
C01O N00J C014 C01C -177.1(4) . . . . ?
C01R C018 C01B N008 -109.6(5) . . . . ?
C01S N00W C018 C01B 178.7(4) . . . . ?
C01S N00W C018 C01R 2.2(7) . . . . ?
C01S C01V C01W C01R 0.1(9) . . . . ?
C3 C15 C10 C11 0.0 . . . . ?
C15 C3 N1 C7 0.0 . . . . ?
C15 C10 C11 C7 0.0 . . . . ?
C10 C11 C7 N1 0.0 . . . . ?
C11 C7 N1 C3 0.0 . . . . ?
N1 C3 C15 C10 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
