# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_201905123
_database_code_depnum_ccdc_archive 'CCDC 1994935'
loop_
_audit_author_name
_audit_author_address
'Qilin Wang'
;Henan University
China
;
_audit_update_record             
;
2020-04-05 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 N2 O5'
_chemical_formula_sum            'C34 H32 N2 O5'
_chemical_formula_weight         548.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N4O4
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.7190(4)
_cell_length_b                   13.4877(3)
_cell_length_c                   16.7867(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.527(2)
_cell_angle_gamma                90
_cell_volume                     2992.81(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4034
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8120
_cell_measurement_theta_min      4.6720
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12394
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.709
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -97.00  -51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   77.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega  -62.00  -37.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   77.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega -107.00  -63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
  6 omega   75.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega   21.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  8 omega   75.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   70.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   19.00   59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   90.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega   77.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   14.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 13 omega   58.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
 14 omega   27.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734 -108.0000   40.0000 41

#__ type_ start__ end____ width___ exp.time_
 15 omega   84.00  168.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 47

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 57

#__ type_ start__ end____ width___ exp.time_
 18 omega   50.00   95.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
 19 omega   55.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   42.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 64

#__ type_ start__ end____ width___ exp.time_
 21 omega   47.00  109.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
 22 omega  127.00  175.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
 23 omega   64.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 24 omega   37.00  109.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -120.0000 72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1104114000
_diffrn_orient_matrix_UB_12      -0.0228874000
_diffrn_orient_matrix_UB_13      -0.0011615000
_diffrn_orient_matrix_UB_21      -0.0239554000
_diffrn_orient_matrix_UB_22      -0.0252415000
_diffrn_orient_matrix_UB_23      -0.0927358000
_diffrn_orient_matrix_UB_31      0.0286620000
_diffrn_orient_matrix_UB_32      -0.1090074000
_diffrn_orient_matrix_UB_33      0.0216845000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4274
_reflns_number_total             5348
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.00237(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+0.5744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1291
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C22(H22)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C1 C 0.25845(17) 0.39129(16) 0.54062(13) 0.0571(5) Uani 1 1 d . . . . .
H1 H 0.2574 0.4527 0.5656 0.068 Uiso 1 1 calc R . . . .
C2 C 0.21131(19) 0.31225(17) 0.56531(14) 0.0651(6) Uani 1 1 d . . . . .
H2 H 0.1783 0.3198 0.6066 0.078 Uiso 1 1 calc R . . . .
C3 C 0.21328(17) 0.22064(16) 0.52814(14) 0.0599(5) Uani 1 1 d . . . . .
H3 H 0.1817 0.1667 0.5451 0.072 Uiso 1 1 calc R . . . .
C4 C 0.26134(15) 0.20841(14) 0.46645(12) 0.0496(4) Uani 1 1 d . . . . .
H4 H 0.2622 0.1464 0.4424 0.059 Uiso 1 1 calc R . . . .
C5 C 0.30858(12) 0.28844(13) 0.44010(10) 0.0393(4) Uani 1 1 d . . . . .
C6 C 0.30830(14) 0.38154(13) 0.47837(11) 0.0447(4) Uani 1 1 d . . . . .
C7 C 0.36211(15) 0.46386(14) 0.45607(12) 0.0493(4) Uani 1 1 d . . . . .
H7 H 0.3578 0.5260 0.4789 0.059 Uiso 1 1 calc R . . . .
C8 C 0.41826(14) 0.45206(13) 0.40281(12) 0.0456(4) Uani 1 1 d . . . . .
H8 H 0.4557 0.5051 0.3913 0.055 Uiso 1 1 calc R . . . .
C9 C 0.42121(12) 0.35871(12) 0.36347(10) 0.0378(4) Uani 1 1 d . . . . .
C10 C 0.37555(12) 0.20045(12) 0.33126(10) 0.0380(4) Uani 1 1 d . . . . .
C11 C 0.31647(13) 0.10627(13) 0.31744(11) 0.0406(4) Uani 1 1 d . . . . .
C12 C 0.37413(14) 0.01178(12) 0.32771(11) 0.0422(4) Uani 1 1 d . . . . .
C13 C 0.33073(16) -0.07190(14) 0.28429(13) 0.0539(5) Uani 1 1 d . . . . .
H13 H 0.2663 -0.0680 0.2481 0.065 Uiso 1 1 calc R . . . .
C14 C 0.3823(2) -0.16052(16) 0.29433(17) 0.0701(6) Uani 1 1 d . . . . .
H14 H 0.3533 -0.2159 0.2642 0.084 Uiso 1 1 calc R . . . .
C15 C 0.4766(2) -0.16711(18) 0.34885(19) 0.0800(8) Uani 1 1 d . . . . .
H15 H 0.5108 -0.2274 0.3564 0.096 Uiso 1 1 calc R . . . .
C16 C 0.5209(2) -0.08459(19) 0.39251(17) 0.0776(7) Uani 1 1 d . . . . .
H16 H 0.5849 -0.0893 0.4292 0.093 Uiso 1 1 calc R . . . .
C17 C 0.47017(17) 0.00500(16) 0.38176(13) 0.0578(5) Uani 1 1 d . . . . .
H17 H 0.5004 0.0607 0.4107 0.069 Uiso 1 1 calc R . . . .
C18 C 0.64613(13) 0.37516(13) 0.29012(11) 0.0414(4) Uani 1 1 d . . . . .
C19 C 0.70754(14) 0.44198(14) 0.26321(12) 0.0493(4) Uani 1 1 d . . . . .
C20 C 0.66574(15) 0.53066(15) 0.22771(13) 0.0527(5) Uani 1 1 d . . . . .
H20 H 0.7071 0.5762 0.2109 0.063 Uiso 1 1 calc R . . . .
C21 C 0.56435(15) 0.55343(13) 0.21657(11) 0.0468(4) Uani 1 1 d . . . . .
C22 C 0.50359(13) 0.48345(13) 0.24078(11) 0.0426(4) Uani 1 1 d . . . . .
H22 H 0.4349 0.4963 0.2318 0.051 Uiso 1 1 calc R . . . .
C23 C 0.54296(12) 0.39460(12) 0.27806(10) 0.0381(4) Uani 1 1 d . . . . .
C24 C 0.47540(12) 0.32740(12) 0.30902(10) 0.0378(4) Uani 1 1 d . . . . .
C25 C 0.44627(12) 0.22797(12) 0.28906(10) 0.0375(4) Uani 1 1 d . . . . .
C26 C 0.47596(13) 0.16486(12) 0.22711(10) 0.0399(4) Uani 1 1 d . . . . .
C27 C 0.42014(17) 0.03983(16) 0.12630(13) 0.0579(5) Uani 1 1 d . . . . .
H27A H 0.4399 -0.0216 0.1549 0.087 Uiso 1 1 calc GR . . . .
H27B H 0.4741 0.0636 0.1049 0.087 Uiso 1 1 calc GR . . . .
H27C H 0.3607 0.0295 0.0815 0.087 Uiso 1 1 calc GR . . . .
C28 C 0.81793(17) 0.41968(19) 0.27192(19) 0.0761(7) Uani 1 1 d . . . . .
H28A H 0.8538 0.4175 0.3295 0.114 Uiso 1 1 calc GR . . . .
H28B H 0.8462 0.4706 0.2450 0.114 Uiso 1 1 calc GR . . . .
H28C H 0.8238 0.3568 0.2469 0.114 Uiso 1 1 calc GR . . . .
C29 C 0.52104(19) 0.65072(16) 0.17961(16) 0.0656(6) Uani 1 1 d . . . . .
H29A H 0.4742 0.6392 0.1266 0.098 Uiso 1 1 calc GR . . . .
H29B H 0.5747 0.6929 0.1731 0.098 Uiso 1 1 calc GR . . . .
H29C H 0.4865 0.6822 0.2155 0.098 Uiso 1 1 calc GR . . . .
C30 C 0.74791(14) 0.28156(13) 0.40726(11) 0.0442(4) Uani 1 1 d . . . . .
C31 C 0.82595(19) 0.15726(16) 0.51166(13) 0.0627(6) Uani 1 1 d . . . . .
C32 C 0.8291(3) 0.04512(19) 0.50371(19) 0.1103(13) Uani 1 1 d . . . . .
H32A H 0.7613 0.0196 0.4878 0.165 Uiso 1 1 calc GR . . . .
H32B H 0.8649 0.0170 0.5558 0.165 Uiso 1 1 calc GR . . . .
H32C H 0.8630 0.0280 0.4625 0.165 Uiso 1 1 calc GR . . . .
C33 C 0.93195(19) 0.1986(2) 0.53556(15) 0.0755(7) Uani 1 1 d . . . . .
H33A H 0.9679 0.1754 0.4974 0.113 Uiso 1 1 calc GR . . . .
H33B H 0.9663 0.1770 0.5904 0.113 Uiso 1 1 calc GR . . . .
H33C H 0.9291 0.2697 0.5341 0.113 Uiso 1 1 calc GR . . . .
C34 C 0.7666(2) 0.1894(3) 0.57048(17) 0.0928(9) Uani 1 1 d . . . . .
H34A H 0.7628 0.2605 0.5709 0.139 Uiso 1 1 calc GR . . . .
H34B H 0.7996 0.1660 0.6251 0.139 Uiso 1 1 calc GR . . . .
H34C H 0.6996 0.1622 0.5531 0.139 Uiso 1 1 calc GR . . . .
N1 N 0.36091(10) 0.28044(10) 0.37776(8) 0.0369(3) Uani 1 1 d . . . . .
N2 N 0.68826(11) 0.28534(11) 0.32925(10) 0.0435(3) Uani 1 1 d . . . . .
H2A H 0.6672(15) 0.2304(15) 0.3060(12) 0.044(5) Uiso 1 1 d . . . . .
O1 O 0.22455(10) 0.10735(10) 0.29693(10) 0.0597(4) Uani 1 1 d . . . . .
O2 O 0.55927(10) 0.16148(11) 0.21655(9) 0.0604(4) Uani 1 1 d . . . . .
O3 O 0.39870(9) 0.11222(9) 0.18299(7) 0.0470(3) Uani 1 1 d . . . . .
O4 O 0.77622(13) 0.35256(10) 0.45123(9) 0.0665(4) Uani 1 1 d . . . . .
O5 O 0.77244(11) 0.18626(9) 0.42674(8) 0.0548(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.368(3) . ?
C1 C6 1.400(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(3) . ?
C5 C6 1.411(2) . ?
C5 N1 1.423(2) . ?
C6 C7 1.437(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.337(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.427(2) . ?
C9 C24 1.389(2) . ?
C9 N1 1.401(2) . ?
C10 C11 1.491(2) . ?
C10 C25 1.396(2) . ?
C10 N1 1.378(2) . ?
C11 C12 1.485(2) . ?
C11 O1 1.215(2) . ?
C12 C13 1.388(3) . ?
C12 C17 1.388(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(3) . ?
C18 C23 1.400(2) . ?
C18 N2 1.425(2) . ?
C19 C20 1.390(3) . ?
C19 C28 1.512(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(3) . ?
C21 C22 1.390(3) . ?
C21 C29 1.504(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(2) . ?
C23 C24 1.486(2) . ?
C24 C25 1.414(2) . ?
C25 C26 1.483(2) . ?
C26 O2 1.203(2) . ?
C26 O3 1.325(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 O3 1.447(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N2 1.347(2) . ?
C30 O4 1.208(2) . ?
C30 O5 1.347(2) . ?
C31 C32 1.520(3) . ?
C31 C33 1.508(3) . ?
C31 C34 1.502(4) . ?
C31 O5 1.471(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N2 H2A 0.85(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 119.4 . . ?
C2 C1 C6 121.22(19) . . ?
C6 C1 H1 119.4 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.35(19) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.23(18) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.18(17) . . ?
C4 C5 N1 123.02(16) . . ?
C6 C5 N1 117.75(15) . . ?
C1 C6 C5 119.00(18) . . ?
C1 C6 C7 120.63(17) . . ?
C5 C6 C7 120.32(17) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.69(16) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.49(17) . . ?
C9 C8 H8 119.8 . . ?
C24 C9 C8 131.23(16) . . ?
C24 C9 N1 109.15(14) . . ?
N1 C9 C8 119.62(15) . . ?
C25 C10 C11 124.76(15) . . ?
N1 C10 C11 126.85(15) . . ?
N1 C10 C25 107.81(14) . . ?
C12 C11 C10 117.54(14) . . ?
O1 C11 C10 120.90(16) . . ?
O1 C11 C12 121.54(16) . . ?
C13 C12 C11 119.76(17) . . ?
C13 C12 C17 119.22(18) . . ?
C17 C12 C11 121.00(16) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C23 120.61(17) . . ?
C19 C18 N2 119.68(16) . . ?
C23 C18 N2 119.70(15) . . ?
C18 C19 C20 118.77(17) . . ?
C18 C19 C28 121.22(18) . . ?
C20 C19 C28 120.01(18) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.14(17) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C22 117.93(17) . . ?
C20 C21 C29 121.32(18) . . ?
C22 C21 C29 120.75(18) . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.67(17) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C24 122.43(15) . . ?
C22 C23 C18 118.80(16) . . ?
C22 C23 C24 118.62(15) . . ?
C9 C24 C23 122.56(15) . . ?
C9 C24 C25 106.09(14) . . ?
C25 C24 C23 131.22(15) . . ?
C10 C25 C24 108.83(15) . . ?
C10 C25 C26 124.19(15) . . ?
C24 C25 C26 126.68(15) . . ?
O2 C26 C25 125.11(16) . . ?
O2 C26 O3 123.12(16) . . ?
O3 C26 C25 111.76(15) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
C19 C28 H28A 109.5 . . ?
C19 C28 H28B 109.5 . . ?
C19 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 O5 108.64(15) . . ?
O4 C30 N2 125.21(17) . . ?
O4 C30 O5 126.13(17) . . ?
C33 C31 C32 110.1(3) . . ?
C34 C31 C32 112.2(3) . . ?
C34 C31 C33 111.8(2) . . ?
O5 C31 C32 101.42(18) . . ?
O5 C31 C33 110.79(18) . . ?
O5 C31 C34 110.0(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 N1 C5 120.41(14) . . ?
C10 N1 C5 130.91(14) . . ?
C10 N1 C9 108.11(14) . . ?
C18 N2 H2A 118.9(13) . . ?
C30 N2 C18 123.13(15) . . ?
C30 N2 H2A 117.1(13) . . ?
C26 O3 C27 117.13(15) . . ?
C30 O5 C31 121.11(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O2 0.85(2) 2.03(2) 2.777(2) 145.9(18) .

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
C1 C2 C3 C4 -0.5(4) . . . . ?
C1 C6 C7 C8 173.11(19) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
C2 C1 C6 C7 -176.7(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 1.2(3) . . . . ?
C3 C4 C5 N1 178.91(18) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
C4 C5 C6 C7 175.97(17) . . . . ?
C4 C5 N1 C9 -169.18(16) . . . . ?
C4 C5 N1 C10 1.1(3) . . . . ?
C5 C6 C7 C8 -4.2(3) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
C6 C5 N1 C9 8.5(2) . . . . ?
C6 C5 N1 C10 178.81(16) . . . . ?
C6 C7 C8 C9 3.6(3) . . . . ?
C7 C8 C9 C24 -177.50(18) . . . . ?
C7 C8 C9 N1 3.1(3) . . . . ?
C8 C9 C24 C23 -2.4(3) . . . . ?
C8 C9 C24 C25 -178.71(17) . . . . ?
C8 C9 N1 C5 -9.3(2) . . . . ?
C8 C9 N1 C10 178.38(15) . . . . ?
C9 C24 C25 C10 -0.04(18) . . . . ?
C9 C24 C25 C26 173.89(16) . . . . ?
C10 C11 C12 C13 -152.63(17) . . . . ?
C10 C11 C12 C17 29.0(3) . . . . ?
C10 C25 C26 O2 -145.54(19) . . . . ?
C10 C25 C26 O3 35.2(2) . . . . ?
C11 C10 C25 C24 171.14(15) . . . . ?
C11 C10 C25 C26 -3.0(3) . . . . ?
C11 C10 N1 C5 18.3(3) . . . . ?
C11 C10 N1 C9 -170.50(16) . . . . ?
C11 C12 C13 C14 -178.70(19) . . . . ?
C11 C12 C17 C16 177.7(2) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C13 C12 C17 C16 -0.8(3) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C15 C16 C17 C12 0.8(4) . . . . ?
C17 C12 C13 C14 -0.3(3) . . . . ?
C18 C19 C20 C21 -1.6(3) . . . . ?
C18 C23 C24 C9 121.49(19) . . . . ?
C18 C23 C24 C25 -63.2(3) . . . . ?
C19 C18 C23 C22 -1.8(3) . . . . ?
C19 C18 C23 C24 -177.30(17) . . . . ?
C19 C18 N2 C30 74.6(2) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C19 C20 C21 C29 178.7(2) . . . . ?
C20 C21 C22 C23 2.5(3) . . . . ?
C21 C22 C23 C18 -1.0(3) . . . . ?
C21 C22 C23 C24 174.64(16) . . . . ?
C22 C23 C24 C9 -54.0(2) . . . . ?
C22 C23 C24 C25 121.3(2) . . . . ?
C23 C18 C19 C20 3.1(3) . . . . ?
C23 C18 C19 C28 -176.9(2) . . . . ?
C23 C18 N2 C30 -106.3(2) . . . . ?
C23 C24 C25 C10 -175.92(16) . . . . ?
C23 C24 C25 C26 -2.0(3) . . . . ?
C24 C9 N1 C5 171.18(14) . . . . ?
C24 C9 N1 C10 -1.10(18) . . . . ?
C24 C25 C26 O2 41.4(3) . . . . ?
C24 C25 C26 O3 -137.86(17) . . . . ?
C25 C10 C11 C12 56.9(2) . . . . ?
C25 C10 C11 O1 -121.6(2) . . . . ?
C25 C10 N1 C5 -170.12(15) . . . . ?
C25 C10 N1 C9 1.05(18) . . . . ?
C25 C26 O3 C27 -173.67(15) . . . . ?
C28 C19 C20 C21 178.4(2) . . . . ?
C29 C21 C22 C23 -177.45(18) . . . . ?
C32 C31 O5 C30 176.0(2) . . . . ?
C33 C31 O5 C30 -67.1(3) . . . . ?
C34 C31 O5 C30 57.1(3) . . . . ?
N1 C5 C6 C1 -179.24(16) . . . . ?
N1 C5 C6 C7 -1.9(2) . . . . ?
N1 C9 C24 C23 177.01(14) . . . . ?
N1 C9 C24 C25 0.69(18) . . . . ?
N1 C10 C11 C12 -132.87(17) . . . . ?
N1 C10 C11 O1 48.6(3) . . . . ?
N1 C10 C25 C24 -0.63(19) . . . . ?
N1 C10 C25 C26 -174.75(15) . . . . ?
N2 C18 C19 C20 -177.85(17) . . . . ?
N2 C18 C19 C28 2.2(3) . . . . ?
N2 C18 C23 C22 179.08(16) . . . . ?
N2 C18 C23 C24 3.6(3) . . . . ?
N2 C30 O5 C31 -171.83(18) . . . . ?
O1 C11 C12 C13 25.9(3) . . . . ?
O1 C11 C12 C17 -152.5(2) . . . . ?
O2 C26 O3 C27 7.0(3) . . . . ?
O4 C30 N2 C18 -3.6(3) . . . . ?
O4 C30 O5 C31 9.8(3) . . . . ?
O5 C30 N2 C18 178.02(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
